Log. File1Chair
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73834/Gau-14461.inp -scrdir=/home/scan-user-1/run/73834/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14462.
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
5-Mar-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3963766.cx1b/rwf
---------------------------------------------------------
# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity
---------------------------------------------------------
1/5=1,10=4,11=1,18=20,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1,7=6,13=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/10=1,18=20,25=1/1,2,3,16;
1/5=1,10=4,11=1,18=20/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/5=1,11=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;
-----------------
Chair_Transition1
-----------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C -2.84879 1.61555 -0.36456
H -3.91524 1.70268 -0.36291
C -2.05387 2.76901 -0.32524
H -2.50972 3.73654 -0.29357
H -0.98743 2.68189 -0.32689
C -2.25176 0.34837 -0.40604
H -1.18585 0.25491 -0.40789
H -2.86392 -0.52871 -0.43594
C -1.08063 1.49567 1.72173
H -0.01794 1.60294 1.65782
C -1.65558 0.21772 1.70761
H -1.03552 -0.65112 1.63314
H -2.71827 0.11044 1.77152
C -1.89273 2.6336 1.81926
H -2.95602 2.53265 1.88346
H -1.44797 3.60673 1.82957
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.07 calculate D2E/DX2 analytically !
! R2 R(1,3) 1.4014 calculate D2E/DX2 analytically !
! R3 R(1,6) 1.4014 calculate D2E/DX2 analytically !
! R4 R(1,9) 2.7374 calculate D2E/DX2 analytically !
! R5 R(1,11) 2.7698 calculate D2E/DX2 analytically !
! R6 R(1,13) 2.6163 calculate D2E/DX2 analytically !
! R7 R(1,14) 2.5922 calculate D2E/DX2 analytically !
! R8 R(1,15) 2.4303 calculate D2E/DX2 analytically !
! R9 R(3,4) 1.07 calculate D2E/DX2 analytically !
! R10 R(3,5) 1.07 calculate D2E/DX2 analytically !
! R11 R(3,9) 2.5997 calculate D2E/DX2 analytically !
! R12 R(3,14) 2.1548 calculate D2E/DX2 analytically !
! R13 R(3,15) 2.3975 calculate D2E/DX2 analytically !
! R14 R(3,16) 2.39 calculate D2E/DX2 analytically !
! R15 R(4,14) 2.462 calculate D2E/DX2 analytically !
! R16 R(5,9) 2.3691 calculate D2E/DX2 analytically !
! R17 R(5,14) 2.3298 calculate D2E/DX2 analytically !
! R18 R(6,7) 1.07 calculate D2E/DX2 analytically !
! R19 R(6,8) 1.07 calculate D2E/DX2 analytically !
! R20 R(6,9) 2.6861 calculate D2E/DX2 analytically !
! R21 R(6,11) 2.2 calculate D2E/DX2 analytically !
! R22 R(6,12) 2.5761 calculate D2E/DX2 analytically !
! R23 R(6,13) 2.2396 calculate D2E/DX2 analytically !
! R24 R(7,9) 2.467 calculate D2E/DX2 analytically !
! R25 R(7,11) 2.1673 calculate D2E/DX2 analytically !
! R26 R(8,11) 2.5714 calculate D2E/DX2 analytically !
! R27 R(9,10) 1.07 calculate D2E/DX2 analytically !
! R28 R(9,11) 1.4014 calculate D2E/DX2 analytically !
! R29 R(9,14) 1.4014 calculate D2E/DX2 analytically !
! R30 R(11,12) 1.07 calculate D2E/DX2 analytically !
! R31 R(11,13) 1.07 calculate D2E/DX2 analytically !
! R32 R(14,15) 1.07 calculate D2E/DX2 analytically !
! R33 R(14,16) 1.07 calculate D2E/DX2 analytically !
! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically !
! A2 A(2,1,6) 119.8865 calculate D2E/DX2 analytically !
! A3 A(2,1,9) 130.2537 calculate D2E/DX2 analytically !
! A4 A(2,1,11) 117.9895 calculate D2E/DX2 analytically !
! A5 A(2,1,13) 95.469 calculate D2E/DX2 analytically !
! A6 A(2,1,14) 109.531 calculate D2E/DX2 analytically !
! A7 A(2,1,15) 85.6339 calculate D2E/DX2 analytically !
! A8 A(3,1,6) 120.2269 calculate D2E/DX2 analytically !
! A9 A(3,1,11) 98.6288 calculate D2E/DX2 analytically !
! A10 A(3,1,13) 114.9791 calculate D2E/DX2 analytically !
! A11 A(6,1,14) 102.881 calculate D2E/DX2 analytically !
! A12 A(6,1,15) 112.7927 calculate D2E/DX2 analytically !
! A13 A(9,1,13) 47.1828 calculate D2E/DX2 analytically !
! A14 A(9,1,15) 48.7029 calculate D2E/DX2 analytically !
! A15 A(11,1,14) 53.775 calculate D2E/DX2 analytically !
! A16 A(11,1,15) 61.1458 calculate D2E/DX2 analytically !
! A17 A(13,1,14) 61.296 calculate D2E/DX2 analytically !
! A18 A(13,1,15) 57.5933 calculate D2E/DX2 analytically !
! A19 A(1,3,4) 120.2269 calculate D2E/DX2 analytically !
! A20 A(1,3,5) 119.8865 calculate D2E/DX2 analytically !
! A21 A(1,3,16) 117.2322 calculate D2E/DX2 analytically !
! A22 A(4,3,5) 119.8865 calculate D2E/DX2 analytically !
! A23 A(4,3,9) 125.3853 calculate D2E/DX2 analytically !
! A24 A(4,3,15) 84.3514 calculate D2E/DX2 analytically !
! A25 A(4,3,16) 76.3718 calculate D2E/DX2 analytically !
! A26 A(5,3,15) 111.6186 calculate D2E/DX2 analytically !
! A27 A(5,3,16) 77.1298 calculate D2E/DX2 analytically !
! A28 A(9,3,15) 50.7443 calculate D2E/DX2 analytically !
! A29 A(9,3,16) 50.7196 calculate D2E/DX2 analytically !
! A30 A(15,3,16) 45.5217 calculate D2E/DX2 analytically !
! A31 A(1,6,7) 120.2269 calculate D2E/DX2 analytically !
! A32 A(1,6,8) 119.8865 calculate D2E/DX2 analytically !
! A33 A(1,6,12) 121.9063 calculate D2E/DX2 analytically !
! A34 A(7,6,8) 119.8865 calculate D2E/DX2 analytically !
! A35 A(7,6,12) 59.8129 calculate D2E/DX2 analytically !
! A36 A(7,6,13) 101.5317 calculate D2E/DX2 analytically !
! A37 A(8,6,9) 128.4398 calculate D2E/DX2 analytically !
! A38 A(8,6,12) 88.5219 calculate D2E/DX2 analytically !
! A39 A(8,6,13) 79.6844 calculate D2E/DX2 analytically !
! A40 A(9,6,12) 48.1525 calculate D2E/DX2 analytically !
! A41 A(9,6,13) 50.6552 calculate D2E/DX2 analytically !
! A42 A(12,6,13) 44.5615 calculate D2E/DX2 analytically !
! A43 A(1,9,5) 49.038 calculate D2E/DX2 analytically !
! A44 A(1,9,7) 48.4364 calculate D2E/DX2 analytically !
! A45 A(1,9,10) 126.2706 calculate D2E/DX2 analytically !
! A46 A(3,9,6) 54.7097 calculate D2E/DX2 analytically !
! A47 A(3,9,7) 63.2993 calculate D2E/DX2 analytically !
! A48 A(3,9,10) 106.0019 calculate D2E/DX2 analytically !
! A49 A(3,9,11) 106.5667 calculate D2E/DX2 analytically !
! A50 A(5,9,6) 63.0019 calculate D2E/DX2 analytically !
! A51 A(5,9,7) 60.4638 calculate D2E/DX2 analytically !
! A52 A(5,9,10) 81.8989 calculate D2E/DX2 analytically !
! A53 A(5,9,11) 117.6473 calculate D2E/DX2 analytically !
! A54 A(6,9,10) 115.3738 calculate D2E/DX2 analytically !
! A55 A(6,9,14) 98.5864 calculate D2E/DX2 analytically !
! A56 A(7,9,10) 92.3625 calculate D2E/DX2 analytically !
! A57 A(7,9,14) 116.3442 calculate D2E/DX2 analytically !
! A58 A(10,9,11) 119.8865 calculate D2E/DX2 analytically !
! A59 A(10,9,14) 119.8865 calculate D2E/DX2 analytically !
! A60 A(11,9,14) 120.2269 calculate D2E/DX2 analytically !
! A61 A(1,11,7) 49.7939 calculate D2E/DX2 analytically !
! A62 A(1,11,8) 47.1873 calculate D2E/DX2 analytically !
! A63 A(1,11,12) 127.3998 calculate D2E/DX2 analytically !
! A64 A(7,11,8) 45.0208 calculate D2E/DX2 analytically !
! A65 A(7,11,12) 79.654 calculate D2E/DX2 analytically !
! A66 A(7,11,13) 105.9781 calculate D2E/DX2 analytically !
! A67 A(8,11,9) 117.7684 calculate D2E/DX2 analytically !
! A68 A(8,11,12) 88.7731 calculate D2E/DX2 analytically !
! A69 A(8,11,13) 63.5115 calculate D2E/DX2 analytically !
! A70 A(9,11,12) 120.2269 calculate D2E/DX2 analytically !
! A71 A(9,11,13) 119.8865 calculate D2E/DX2 analytically !
! A72 A(12,11,13) 119.8865 calculate D2E/DX2 analytically !
! A73 A(1,14,4) 50.247 calculate D2E/DX2 analytically !
! A74 A(1,14,5) 51.3472 calculate D2E/DX2 analytically !
! A75 A(1,14,16) 121.2382 calculate D2E/DX2 analytically !
! A76 A(4,14,5) 45.3755 calculate D2E/DX2 analytically !
! A77 A(4,14,9) 116.6966 calculate D2E/DX2 analytically !
! A78 A(4,14,15) 81.0671 calculate D2E/DX2 analytically !
! A79 A(4,14,16) 72.8425 calculate D2E/DX2 analytically !
! A80 A(5,14,15) 116.3191 calculate D2E/DX2 analytically !
! A81 A(5,14,16) 80.1252 calculate D2E/DX2 analytically !
! A82 A(9,14,15) 120.2269 calculate D2E/DX2 analytically !
! A83 A(9,14,16) 119.8865 calculate D2E/DX2 analytically !
! A84 A(15,14,16) 119.8865 calculate D2E/DX2 analytically !
! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically !
! D2 D(2,1,3,5) -180.0 calculate D2E/DX2 analytically !
! D3 D(2,1,3,16) 89.6083 calculate D2E/DX2 analytically !
! D4 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically !
! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically !
! D6 D(6,1,3,16) -90.3917 calculate D2E/DX2 analytically !
! D7 D(11,1,3,4) -129.3981 calculate D2E/DX2 analytically !
! D8 D(11,1,3,5) 50.6019 calculate D2E/DX2 analytically !
! D9 D(11,1,3,16) -39.7899 calculate D2E/DX2 analytically !
! D10 D(13,1,3,4) -112.8928 calculate D2E/DX2 analytically !
! D11 D(13,1,3,5) 67.1072 calculate D2E/DX2 analytically !
! D12 D(13,1,3,16) -23.2845 calculate D2E/DX2 analytically !
! D13 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically !
! D14 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically !
! D15 D(2,1,6,12) -108.8305 calculate D2E/DX2 analytically !
! D16 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically !
! D17 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically !
! D18 D(3,1,6,12) 71.1695 calculate D2E/DX2 analytically !
! D19 D(14,1,6,7) -58.1986 calculate D2E/DX2 analytically !
! D20 D(14,1,6,8) 121.8014 calculate D2E/DX2 analytically !
! D21 D(14,1,6,12) 12.971 calculate D2E/DX2 analytically !
! D22 D(15,1,6,7) -81.5899 calculate D2E/DX2 analytically !
! D23 D(15,1,6,8) 98.4101 calculate D2E/DX2 analytically !
! D24 D(15,1,6,12) -10.4204 calculate D2E/DX2 analytically !
! D25 D(2,1,9,5) -137.2752 calculate D2E/DX2 analytically !
! D26 D(2,1,9,7) 138.621 calculate D2E/DX2 analytically !
! D27 D(2,1,9,10) -166.9927 calculate D2E/DX2 analytically !
! D28 D(13,1,9,5) 170.6224 calculate D2E/DX2 analytically !
! D29 D(13,1,9,7) 86.5186 calculate D2E/DX2 analytically !
! D30 D(13,1,9,10) 140.9048 calculate D2E/DX2 analytically !
! D31 D(15,1,9,5) -108.5002 calculate D2E/DX2 analytically !
! D32 D(15,1,9,7) 167.396 calculate D2E/DX2 analytically !
! D33 D(15,1,9,10) -138.2177 calculate D2E/DX2 analytically !
! D34 D(2,1,11,7) 140.3257 calculate D2E/DX2 analytically !
! D35 D(2,1,11,8) 78.9198 calculate D2E/DX2 analytically !
! D36 D(2,1,11,12) 120.7573 calculate D2E/DX2 analytically !
! D37 D(3,1,11,7) -89.0272 calculate D2E/DX2 analytically !
! D38 D(3,1,11,8) -150.4331 calculate D2E/DX2 analytically !
! D39 D(3,1,11,12) -108.5956 calculate D2E/DX2 analytically !
! D40 D(14,1,11,7) -125.0868 calculate D2E/DX2 analytically !
! D41 D(14,1,11,8) 173.5073 calculate D2E/DX2 analytically !
! D42 D(14,1,11,12) -144.6552 calculate D2E/DX2 analytically !
! D43 D(15,1,11,7) -152.7079 calculate D2E/DX2 analytically !
! D44 D(15,1,11,8) 145.8863 calculate D2E/DX2 analytically !
! D45 D(15,1,11,12) -172.2762 calculate D2E/DX2 analytically !
! D46 D(2,1,14,4) -84.3652 calculate D2E/DX2 analytically !
! D47 D(2,1,14,5) -144.0518 calculate D2E/DX2 analytically !
! D48 D(2,1,14,16) -101.9489 calculate D2E/DX2 analytically !
! D49 D(6,1,14,4) 147.0646 calculate D2E/DX2 analytically !
! D50 D(6,1,14,5) 87.378 calculate D2E/DX2 analytically !
! D51 D(6,1,14,16) 129.4809 calculate D2E/DX2 analytically !
! D52 D(11,1,14,4) 164.6928 calculate D2E/DX2 analytically !
! D53 D(11,1,14,5) 105.0063 calculate D2E/DX2 analytically !
! D54 D(11,1,14,16) 147.1091 calculate D2E/DX2 analytically !
! D55 D(13,1,14,4) -169.8372 calculate D2E/DX2 analytically !
! D56 D(13,1,14,5) 130.4762 calculate D2E/DX2 analytically !
! D57 D(13,1,14,16) 172.579 calculate D2E/DX2 analytically !
! D58 D(4,3,9,6) 147.0563 calculate D2E/DX2 analytically !
! D59 D(4,3,9,7) 172.6497 calculate D2E/DX2 analytically !
! D60 D(4,3,9,10) -102.8729 calculate D2E/DX2 analytically !
! D61 D(4,3,9,11) 128.3618 calculate D2E/DX2 analytically !
! D62 D(15,3,9,6) 104.4779 calculate D2E/DX2 analytically !
! D63 D(15,3,9,7) 130.0713 calculate D2E/DX2 analytically !
! D64 D(15,3,9,10) -145.4513 calculate D2E/DX2 analytically !
! D65 D(15,3,9,11) 85.7834 calculate D2E/DX2 analytically !
! D66 D(16,3,9,6) 164.4418 calculate D2E/DX2 analytically !
! D67 D(16,3,9,7) -169.9648 calculate D2E/DX2 analytically !
! D68 D(16,3,9,10) -85.4875 calculate D2E/DX2 analytically !
! D69 D(16,3,9,11) 145.7473 calculate D2E/DX2 analytically !
! D70 D(14,3,15,1) -127.069 calculate D2E/DX2 analytically !
! D71 D(3,5,9,14) -47.1311 calculate D2E/DX2 analytically !
! D72 D(8,6,9,3) -145.1183 calculate D2E/DX2 analytically !
! D73 D(8,6,9,5) -171.9272 calculate D2E/DX2 analytically !
! D74 D(8,6,9,10) 122.6978 calculate D2E/DX2 analytically !
! D75 D(8,6,9,14) -108.3002 calculate D2E/DX2 analytically !
! D76 D(12,6,9,3) 173.9125 calculate D2E/DX2 analytically !
! D77 D(12,6,9,5) 147.1036 calculate D2E/DX2 analytically !
! D78 D(12,6,9,10) 81.7286 calculate D2E/DX2 analytically !
! D79 D(12,6,9,14) -149.2694 calculate D2E/DX2 analytically !
! D80 D(13,6,9,3) -126.2591 calculate D2E/DX2 analytically !
! D81 D(13,6,9,5) -153.068 calculate D2E/DX2 analytically !
! D82 D(13,6,9,10) 141.557 calculate D2E/DX2 analytically !
! D83 D(13,6,9,14) -89.441 calculate D2E/DX2 analytically !
! D84 D(11,6,13,1) 109.9757 calculate D2E/DX2 analytically !
! D85 D(6,7,9,11) 67.8002 calculate D2E/DX2 analytically !
! D86 D(3,9,11,8) 13.9908 calculate D2E/DX2 analytically !
! D87 D(3,9,11,12) 120.178 calculate D2E/DX2 analytically !
! D88 D(3,9,11,13) -59.822 calculate D2E/DX2 analytically !
! D89 D(5,9,11,8) -9.4352 calculate D2E/DX2 analytically !
! D90 D(5,9,11,12) 96.752 calculate D2E/DX2 analytically !
! D91 D(5,9,11,13) -83.248 calculate D2E/DX2 analytically !
! D92 D(10,9,11,8) -106.1872 calculate D2E/DX2 analytically !
! D93 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically !
! D94 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically !
! D95 D(14,9,11,8) 73.8128 calculate D2E/DX2 analytically !
! D96 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically !
! D97 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically !
! D98 D(6,9,14,4) -41.1876 calculate D2E/DX2 analytically !
! D99 D(6,9,14,15) 54.0818 calculate D2E/DX2 analytically !
! D100 D(6,9,14,16) -125.9182 calculate D2E/DX2 analytically !
! D101 D(7,9,14,4) -25.003 calculate D2E/DX2 analytically !
! D102 D(7,9,14,15) 70.2664 calculate D2E/DX2 analytically !
! D103 D(7,9,14,16) -109.7336 calculate D2E/DX2 analytically !
! D104 D(10,9,14,4) 84.7306 calculate D2E/DX2 analytically !
! D105 D(10,9,14,15) 180.0 calculate D2E/DX2 analytically !
! D106 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically !
! D107 D(11,9,14,4) -95.2694 calculate D2E/DX2 analytically !
! D108 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically !
! D109 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
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 -2.848791 1.615551 -0.364562
2 1 0 -3.915236 1.702677 -0.362915
3 6 0 -2.053871 2.769015 -0.325240
4 1 0 -2.509718 3.736538 -0.293574
5 1 0 -0.987426 2.681888 -0.326887
6 6 0 -2.251759 0.348367 -0.406035
7 1 0 -1.185850 0.254909 -0.407894
8 1 0 -2.863922 -0.528709 -0.435944
9 6 0 -1.080631 1.495668 1.721729
10 1 0 -0.017942 1.602940 1.657819
11 6 0 -1.655578 0.217717 1.707611
12 1 0 -1.035521 -0.651123 1.633141
13 1 0 -2.718267 0.110445 1.771521
14 6 0 -1.892733 2.633605 1.819264
15 1 0 -2.956023 2.532655 1.883464
16 1 0 -1.447972 3.606735 1.829568
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.070000 0.000000
3 C 1.401400 2.145501 0.000000
4 H 2.149092 2.473232 1.070000 0.000000
5 H 2.145501 3.087430 1.070000 1.852234 0.000000
6 C 1.401400 2.145501 2.430067 3.399837 2.655207
7 H 2.149092 3.089920 2.661019 3.726585 2.436424
8 H 2.145501 2.467727 3.397561 4.282296 3.720358
9 C 2.737402 3.524709 2.599748 3.335451 2.369099
10 H 3.479064 4.391152 3.072012 3.816952 2.458269
11 C 2.769765 3.405619 3.286372 4.137197 3.264621
12 H 3.523716 4.221064 4.070582 5.013687 3.866909
13 H 2.616339 2.919547 3.450481 4.178117 3.743187
14 C 2.592215 3.117539 2.154808 2.461954 2.329780
15 H 2.430268 2.579762 2.397523 2.527453 2.963663
16 H 3.277394 3.810486 2.389997 2.377370 2.391181
6 7 8 9 10
6 C 0.000000
7 H 1.070000 0.000000
8 H 1.070000 1.852234 0.000000
9 C 2.686116 2.466951 3.454531 0.000000
10 H 3.289891 2.729169 4.126424 1.070000 0.000000
11 C 2.200000 2.167346 2.571396 1.401400 2.145501
12 H 2.576132 2.238150 2.763901 2.149092 2.473232
13 H 2.239640 2.668149 2.302745 2.145501 3.087430
14 C 3.209855 3.334383 4.003673 1.401400 2.145501
15 H 3.241745 3.684015 3.841886 2.149092 3.089920
16 H 4.032488 4.038525 4.923348 2.145501 2.467727
11 12 13 14 15
11 C 0.000000
12 H 1.070000 0.000000
13 H 1.070000 1.852234 0.000000
14 C 2.430067 3.399837 2.655207 0.000000
15 H 2.661019 3.726585 2.436424 1.070000 0.000000
16 H 3.397561 4.282296 3.720358 1.070000 1.852234
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 1.222285 0.565158 0.313630
2 1 0 1.690686 0.706878 1.265164
3 6 0 1.442304 -0.618510 -0.403616
4 1 0 2.077088 -1.381034 -0.002983
5 1 0 0.973903 -0.760230 -1.355150
6 6 0 0.390896 1.563850 -0.211088
7 1 0 -0.080248 1.427842 -1.162100
8 1 0 0.226693 2.465476 0.341187
9 6 0 -1.156285 -0.628884 -0.326714
10 1 0 -1.479267 -0.910985 -1.307021
11 6 0 -1.545153 0.606739 0.208019
12 1 0 -2.163937 1.269032 -0.360642
13 1 0 -1.222172 0.888840 1.188326
14 6 0 -0.345853 -1.496301 0.418073
15 1 0 -0.019739 -1.219707 1.398912
16 1 0 -0.052175 -2.438422 0.004476
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5104381 3.9897682 2.4854349
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.1876718858 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.568552147 A.U. after 13 cycles
Convg = 0.9532D-08 -V/T = 2.0018
Range of M.O.s used for correlation: 1 74
NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0
NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 17 centers at a time, making 1 passes 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 nuclear coordinates.
Keep R1 ints in memory in canonical form, NReq=4652799.
There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5.
45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 6.72D-02 1.25D-01.
AX will form 45 AO Fock derivatives at one time.
45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 3.02D-03 1.94D-02.
45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.65D-05 8.80D-04.
45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.02D-07 9.95D-05.
44 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.23D-09 7.20D-06.
3 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 6.21D-12 3.65D-07.
Inverted reduced A of dimension 227 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
**********************************************************************
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) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17693 -11.17522 -11.16689 -11.16207 -11.15804
Alpha occ. eigenvalues -- -11.15681 -1.09880 -1.02602 -0.95182 -0.86637
Alpha occ. eigenvalues -- -0.76498 -0.75729 -0.66082 -0.63809 -0.61378
Alpha occ. eigenvalues -- -0.57356 -0.54128 -0.51839 -0.51033 -0.50784
Alpha occ. eigenvalues -- -0.47090 -0.29671 -0.27610
Alpha virt. eigenvalues -- 0.14163 0.17939 0.26730 0.28151 0.28528
Alpha virt. eigenvalues -- 0.29715 0.32870 0.34569 0.36362 0.37314
Alpha virt. eigenvalues -- 0.39420 0.39797 0.42179 0.51986 0.54313
Alpha virt. eigenvalues -- 0.56986 0.59405 0.89235 0.90727 0.92746
Alpha virt. eigenvalues -- 0.93382 0.97762 1.01003 1.02086 1.05473
Alpha virt. eigenvalues -- 1.05757 1.07619 1.13098 1.16381 1.18426
Alpha virt. eigenvalues -- 1.22260 1.27799 1.31353 1.32107 1.35084
Alpha virt. eigenvalues -- 1.36984 1.37619 1.41055 1.41810 1.43644
Alpha virt. eigenvalues -- 1.49262 1.58577 1.63426 1.66077 1.73323
Alpha virt. eigenvalues -- 1.73881 1.85031 2.09546 2.21181 2.24909
Alpha virt. eigenvalues -- 2.76600
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.335367 0.405892 0.427931 -0.047062 -0.049241 0.460878
2 H 0.405892 0.442849 -0.035791 -0.000880 0.001597 -0.033589
3 C 0.427931 -0.035791 5.386070 0.389273 0.401702 -0.104987
4 H -0.047062 -0.000880 0.389273 0.451234 -0.017984 0.002688
5 H -0.049241 0.001597 0.401702 -0.017984 0.449186 0.001474
6 C 0.460878 -0.033589 -0.104987 0.002688 0.001474 5.378322
7 H -0.050809 0.001567 0.001870 0.000015 0.001384 0.408064
8 H -0.048640 -0.001049 0.002732 -0.000049 0.000019 0.393341
9 C -0.060844 0.000319 -0.057989 0.001062 -0.009709 -0.048785
10 H 0.000491 0.000002 -0.000458 -0.000004 0.000759 0.000426
11 C -0.037322 0.000332 -0.013442 0.000071 0.000556 0.023149
12 H 0.000879 -0.000007 0.000061 0.000000 -0.000004 -0.005282
13 H -0.005529 0.000266 0.000449 -0.000002 0.000033 -0.016506
14 C -0.060294 -0.000258 0.061669 -0.006276 -0.020636 -0.017169
15 H -0.007394 0.000557 -0.016711 -0.000101 0.001326 0.000699
16 H 0.000918 -0.000009 -0.009019 -0.000973 -0.000319 0.000141
7 8 9 10 11 12
1 C -0.050809 -0.048640 -0.060844 0.000491 -0.037322 0.000879
2 H 0.001567 -0.001049 0.000319 0.000002 0.000332 -0.000007
3 C 0.001870 0.002732 -0.057989 -0.000458 -0.013442 0.000061
4 H 0.000015 -0.000049 0.001062 -0.000004 0.000071 0.000000
5 H 0.001384 0.000019 -0.009709 0.000759 0.000556 -0.000004
6 C 0.408064 0.393341 -0.048785 0.000426 0.023149 -0.005282
7 H 0.451055 -0.018684 -0.010175 0.000364 -0.022110 -0.001358
8 H -0.018684 0.461260 0.001008 -0.000009 -0.004257 -0.000198
9 C -0.010175 0.001008 5.352926 0.405286 0.459537 -0.048484
10 H 0.000364 -0.000009 0.405286 0.442954 -0.034033 -0.000941
11 C -0.022110 -0.004257 0.459537 -0.034033 5.373281 0.393008
12 H -0.001358 -0.000198 -0.048484 -0.000941 0.393008 0.460008
13 H 0.001009 -0.001255 -0.050702 0.001585 0.403742 -0.018261
14 C 0.000598 0.000103 0.432426 -0.035711 -0.105260 0.002690
15 H 0.000039 -0.000001 -0.048653 0.001582 0.001262 0.000019
16 H -0.000008 0.000000 -0.048281 -0.000868 0.002745 -0.000050
13 14 15 16
1 C -0.005529 -0.060294 -0.007394 0.000918
2 H 0.000266 -0.000258 0.000557 -0.000009
3 C 0.000449 0.061669 -0.016711 -0.009019
4 H -0.000002 -0.006276 -0.000101 -0.000973
5 H 0.000033 -0.020636 0.001326 -0.000319
6 C -0.016506 -0.017169 0.000699 0.000141
7 H 0.001009 0.000598 0.000039 -0.000008
8 H -0.001255 0.000103 -0.000001 0.000000
9 C -0.050702 0.432426 -0.048653 -0.048281
10 H 0.001585 -0.035711 0.001582 -0.000868
11 C 0.403742 -0.105260 0.001262 0.002745
12 H -0.018261 0.002690 0.000019 -0.000050
13 H 0.443431 0.001709 0.001404 0.000011
14 C 0.001709 5.387128 0.400470 0.389983
15 H 0.001404 0.400470 0.445109 -0.017469
16 H 0.000011 0.389983 -0.017469 0.453255
Mulliken atomic charges:
1
1 C -0.265222
2 H 0.218201
3 C -0.433360
4 H 0.228988
5 H 0.239857
6 C -0.442863
7 H 0.237180
8 H 0.215680
9 C -0.268944
10 H 0.218575
11 C -0.441260
12 H 0.217920
13 H 0.238614
14 C -0.431173
15 H 0.237863
16 H 0.229943
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.047020
3 C 0.035485
6 C 0.009997
9 C -0.050369
11 C 0.015274
14 C 0.036633
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 C -0.522478
2 H 0.501586
3 C -0.794891
4 H 0.520741
5 H 0.306761
6 C -0.842650
7 H 0.306420
8 H 0.517634
9 C -0.507016
10 H 0.488748
11 C -0.841228
12 H 0.520683
13 H 0.321168
14 C -0.798378
15 H 0.323086
16 H 0.499816
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.020892
2 H 0.000000
3 C 0.032610
4 H 0.000000
5 H 0.000000
6 C -0.018597
7 H 0.000000
8 H 0.000000
9 C -0.018268
10 H 0.000000
11 C 0.000623
12 H 0.000000
13 H 0.000000
14 C 0.024524
15 H 0.000000
16 H 0.000000
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 568.6075
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.1309 Y= -0.3414 Z= 0.0352 Tot= 0.3673
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -43.5969 YY= -37.8955 ZZ= -37.1023
XY= -4.4566 XZ= 3.5094 YZ= 1.9066
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.0653 YY= 1.6361 ZZ= 2.4292
XY= -4.4566 XZ= 3.5094 YZ= 1.9066
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 1.6751 YYY= -1.5190 ZZZ= 0.2824 XYY= 0.1568
XXY= -0.2681 XXZ= 0.0084 XZZ= -0.4711 YZZ= -0.0511
YYZ= 0.5330 XYZ= 0.4869
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -383.2597 YYYY= -318.2468 ZZZZ= -93.4509 XXXY= -20.4627
XXXZ= 17.8401 YYYX= -16.7787 YYYZ= 10.6467 ZZZX= 7.5157
ZZZY= 4.0542 XXYY= -117.2636 XXZZ= -75.7718 YYZZ= -71.0942
XXYZ= 1.9158 YYXZ= 6.1536 ZZXY= -1.6198
N-N= 2.311876718858D+02 E-N=-1.000521436270D+03 KE= 2.311470863216D+02
Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000
Approx polarizability: 70.675 -4.624 73.797 1.126 0.883 47.100
Calling FoFJK, ICntrl= 100147 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 0.029038939 -0.017558562 -0.054630850
2 1 -0.002649159 0.000602201 0.001458243
3 6 -0.020763170 -0.020850221 0.043320814
4 1 0.003069977 0.003701756 -0.010485912
5 1 -0.002230870 0.006326509 -0.022194531
6 6 -0.013177182 0.031677839 0.020698872
7 1 -0.004789162 -0.003461290 -0.029040294
8 1 0.002923988 -0.003690298 -0.005345016
9 6 -0.027253062 -0.020720087 0.062524394
10 1 0.002741364 0.000700081 -0.001446272
11 6 0.009641942 0.039061282 -0.020941587
12 1 -0.002436365 -0.003725908 0.004544987
13 1 0.004435388 -0.005193811 0.023524683
14 6 0.021472805 -0.013544857 -0.044505676
15 1 0.002685897 0.003663888 0.018455460
16 1 -0.002711332 0.003011478 0.014062686
-------------------------------------------------------------------
Cartesian Forces: Max 0.062524394 RMS 0.020957983
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.020018493 RMS 0.003657528
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 -- analytic derivatives used.
ITU= 0
Eigenvalues --- -0.02582 0.00279 0.00562 0.00653 0.00848
Eigenvalues --- 0.00879 0.00973 0.01009 0.01163 0.01182
Eigenvalues --- 0.01243 0.01273 0.01307 0.01327 0.01413
Eigenvalues --- 0.01491 0.01714 0.01737 0.02022 0.02170
Eigenvalues --- 0.03036 0.03254 0.03627 0.04333 0.05613
Eigenvalues --- 0.06209 0.06576 0.08233 0.17426 0.22168
Eigenvalues --- 0.24622 0.26198 0.27145 0.28218 0.28865
Eigenvalues --- 0.28945 0.31014 0.31310 0.32671 0.33508
Eigenvalues --- 0.40417 0.40465
Eigenvectors required to have negative eigenvalues:
R12 R21 R22 R26 R15
1 0.30405 -0.28061 -0.20826 -0.20372 0.19041
R14 D88 D106 R13 D109
1 0.16454 -0.13561 0.13374 0.13357 0.13281
RFO step: Lambda0=1.985077718D-03 Lambda=-3.19984637D-02.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.538
Iteration 1 RMS(Cart)= 0.01258081 RMS(Int)= 0.00051541
Iteration 2 RMS(Cart)= 0.00025442 RMS(Int)= 0.00042202
Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00042202
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02201 0.00269 0.00000 0.00397 0.00397 2.02598
R2 2.64826 -0.00978 0.00000 -0.02920 -0.02928 2.61899
R3 2.64826 -0.01880 0.00000 -0.02005 -0.01994 2.62832
R4 5.17294 0.00244 0.00000 0.04393 0.04364 5.21658
R5 5.23410 -0.00706 0.00000 -0.02766 -0.02803 5.20607
R6 4.94416 0.00237 0.00000 0.07603 0.07563 5.01980
R7 4.89858 -0.00024 0.00000 0.03963 0.03951 4.93809
R8 4.59254 0.00586 0.00000 0.08003 0.07982 4.67236
R9 2.02201 0.00053 0.00000 0.00194 0.00205 2.02406
R10 2.02201 -0.00172 0.00000 -0.00189 -0.00177 2.02024
R11 4.91281 -0.00157 0.00000 0.03106 0.03094 4.94375
R12 4.07200 -0.00230 0.00000 0.01322 0.01381 4.08580
R13 4.53066 -0.00198 0.00000 0.02284 0.02333 4.55399
R14 4.51644 0.00456 0.00000 0.06111 0.06089 4.57733
R15 4.65242 0.00295 0.00000 0.04374 0.04367 4.69608
R16 4.47695 0.00706 0.00000 0.08838 0.08815 4.56510
R17 4.40265 -0.00051 0.00000 0.03762 0.03797 4.44062
R18 2.02201 -0.00429 0.00000 -0.00671 -0.00551 2.01650
R19 2.02201 -0.00092 0.00000 0.00197 0.00205 2.02405
R20 5.07602 -0.00370 0.00000 0.00201 0.00157 5.07759
R21 4.15740 0.00235 0.00000 -0.06015 -0.05956 4.09784
R22 4.86818 0.00340 0.00000 -0.03410 -0.03412 4.83406
R23 4.23231 0.00559 0.00000 0.05051 0.05028 4.28259
R24 4.66186 0.00621 0.00000 0.11552 0.11500 4.77687
R25 4.09569 0.00646 0.00000 0.06380 0.06375 4.15944
R26 4.85923 0.00430 0.00000 -0.02609 -0.02588 4.83335
R27 2.02201 0.00288 0.00000 0.00417 0.00417 2.02618
R28 2.64826 -0.02002 0.00000 -0.02186 -0.02167 2.62659
R29 2.64826 -0.01091 0.00000 -0.03056 -0.03064 2.61762
R30 2.02201 -0.00064 0.00000 0.00226 0.00248 2.02448
R31 2.02201 -0.00357 0.00000 -0.00523 -0.00419 2.01782
R32 2.02201 -0.00128 0.00000 -0.00099 -0.00098 2.02103
R33 2.02201 -0.00024 0.00000 0.00090 0.00105 2.02306
A1 2.09241 0.00016 0.00000 -0.00350 -0.00367 2.08874
A2 2.09241 0.00059 0.00000 -0.00236 -0.00250 2.08992
A3 2.27336 -0.00230 0.00000 -0.01795 -0.01797 2.25538
A4 2.05931 -0.00032 0.00000 -0.01085 -0.01104 2.04826
A5 1.66625 0.00007 0.00000 -0.01185 -0.01164 1.65461
A6 1.91168 0.00032 0.00000 -0.00204 -0.00212 1.90955
A7 1.49459 0.00051 0.00000 0.00160 0.00154 1.49614
A8 2.09836 -0.00075 0.00000 0.00586 0.00532 2.10367
A9 1.72140 -0.00437 0.00000 -0.00555 -0.00567 1.71573
A10 2.00676 -0.00463 0.00000 -0.01684 -0.01714 1.98963
A11 1.79561 -0.00285 0.00000 -0.02257 -0.02264 1.77297
A12 1.96860 -0.00231 0.00000 -0.02594 -0.02588 1.94273
A13 0.82350 -0.00356 0.00000 -0.01248 -0.01269 0.81080
A14 0.85003 -0.00267 0.00000 -0.01683 -0.01674 0.83328
A15 0.93855 -0.00524 0.00000 -0.00883 -0.00900 0.92955
A16 1.06720 -0.00446 0.00000 -0.01126 -0.01144 1.05576
A17 1.06982 -0.00455 0.00000 -0.01631 -0.01627 1.05355
A18 1.00519 -0.00397 0.00000 -0.01878 -0.01858 0.98662
A19 2.09836 0.00146 0.00000 0.01405 0.01389 2.11224
A20 2.09241 0.00305 0.00000 0.00607 0.00520 2.09762
A21 2.04609 0.00262 0.00000 0.01418 0.01409 2.06018
A22 2.09241 -0.00451 0.00000 -0.02012 -0.02068 2.07174
A23 2.18839 0.00018 0.00000 0.00626 0.00598 2.19436
A24 1.47221 0.00196 0.00000 0.01525 0.01510 1.48731
A25 1.33294 0.00185 0.00000 0.01498 0.01472 1.34766
A26 1.94811 0.00156 0.00000 0.01354 0.01326 1.96137
A27 1.34617 0.00045 0.00000 0.01218 0.01229 1.35846
A28 0.88565 -0.00171 0.00000 -0.01207 -0.01221 0.87345
A29 0.88522 -0.00198 0.00000 -0.01036 -0.01034 0.87489
A30 0.79450 -0.00153 0.00000 -0.01216 -0.01222 0.78228
A31 2.09836 0.00502 0.00000 0.00930 0.00670 2.10506
A32 2.09241 -0.00074 0.00000 0.00393 0.00292 2.09534
A33 2.12767 0.00080 0.00000 0.02114 0.02099 2.14866
A34 2.09241 -0.00428 0.00000 -0.01323 -0.01487 2.07754
A35 1.04393 0.00144 0.00000 0.05492 0.05522 1.09915
A36 1.77206 0.00057 0.00000 0.05694 0.05663 1.82870
A37 2.24170 -0.00250 0.00000 0.01067 0.01032 2.25202
A38 1.54500 0.00124 0.00000 0.00614 0.00615 1.55115
A39 1.39076 0.00088 0.00000 0.01820 0.01818 1.40893
A40 0.84042 -0.00421 0.00000 -0.00058 -0.00079 0.83963
A41 0.88410 -0.00336 0.00000 -0.00613 -0.00654 0.87756
A42 0.77774 -0.00279 0.00000 -0.00245 -0.00278 0.77496
A43 0.85587 -0.00231 0.00000 -0.01596 -0.01592 0.83995
A44 0.84537 -0.00403 0.00000 -0.01587 -0.01605 0.82932
A45 2.20384 -0.00188 0.00000 -0.01364 -0.01367 2.19017
A46 0.95486 -0.00525 0.00000 -0.01113 -0.01121 0.94366
A47 1.10478 -0.00509 0.00000 -0.02068 -0.02063 1.08415
A48 1.85008 0.00040 0.00000 0.00195 0.00183 1.85191
A49 1.85994 -0.00346 0.00000 -0.03365 -0.03374 1.82620
A50 1.09959 -0.00454 0.00000 -0.01423 -0.01434 1.08525
A51 1.05529 -0.00447 0.00000 -0.02422 -0.02395 1.03135
A52 1.42941 0.00055 0.00000 0.00493 0.00489 1.43430
A53 2.05333 -0.00301 0.00000 -0.03803 -0.03799 2.01535
A54 2.01365 -0.00038 0.00000 -0.00891 -0.00914 2.00451
A55 1.72066 -0.00378 0.00000 -0.00375 -0.00371 1.71694
A56 1.61203 0.00033 0.00000 -0.00963 -0.00931 1.60272
A57 2.03059 -0.00464 0.00000 -0.01721 -0.01752 2.01307
A58 2.09241 0.00072 0.00000 -0.00110 -0.00134 2.09107
A59 2.09241 -0.00037 0.00000 -0.00433 -0.00455 2.08786
A60 2.09836 -0.00035 0.00000 0.00543 0.00485 2.10320
A61 0.86907 -0.00284 0.00000 -0.00165 -0.00226 0.86681
A62 0.82357 -0.00360 0.00000 0.00209 0.00190 0.82548
A63 2.22355 -0.00228 0.00000 0.00951 0.00911 2.23265
A64 0.78576 -0.00310 0.00000 -0.00371 -0.00410 0.78166
A65 1.39022 0.00047 0.00000 0.01201 0.01215 1.40238
A66 1.84967 -0.00005 0.00000 0.05175 0.05113 1.90080
A67 2.05545 0.00209 0.00000 0.03294 0.03293 2.08837
A68 1.54938 0.00074 0.00000 0.00216 0.00203 1.55142
A69 1.10849 0.00117 0.00000 0.05159 0.05151 1.16000
A70 2.09836 -0.00082 0.00000 0.00327 0.00206 2.10041
A71 2.09241 0.00563 0.00000 0.01110 0.00857 2.10098
A72 2.09241 -0.00482 0.00000 -0.01437 -0.01599 2.07643
A73 0.87698 -0.00179 0.00000 -0.01017 -0.01012 0.86685
A74 0.89618 -0.00155 0.00000 -0.01310 -0.01322 0.88296
A75 2.11601 0.00123 0.00000 0.01457 0.01427 2.13027
A76 0.79195 -0.00162 0.00000 -0.01249 -0.01251 0.77944
A77 2.03674 0.00263 0.00000 0.01257 0.01248 2.04922
A78 1.41489 -0.00011 0.00000 0.00565 0.00576 1.42065
A79 1.27134 0.00262 0.00000 0.02266 0.02238 1.29372
A80 2.03015 0.00054 0.00000 0.00419 0.00397 2.03412
A81 1.39845 0.00264 0.00000 0.02294 0.02285 1.42130
A82 2.09836 0.00189 0.00000 0.00072 0.00004 2.09840
A83 2.09241 0.00213 0.00000 0.01733 0.01708 2.10950
A84 2.09241 -0.00402 0.00000 -0.01805 -0.01856 2.07385
D1 0.00000 -0.00525 0.00000 -0.03767 -0.03780 -0.03780
D2 -3.14159 0.00302 0.00000 0.02341 0.02352 -3.11807
D3 1.56396 -0.00064 0.00000 -0.00333 -0.00322 1.56074
D4 3.14159 -0.00123 0.00000 0.00683 0.00682 -3.13477
D5 0.00000 0.00703 0.00000 0.06791 0.06814 0.06814
D6 -1.57763 0.00337 0.00000 0.04116 0.04140 -1.53623
D7 -2.25842 -0.00113 0.00000 -0.01605 -0.01595 -2.27438
D8 0.88317 0.00713 0.00000 0.04503 0.04536 0.92853
D9 -0.69446 0.00347 0.00000 0.01828 0.01863 -0.67584
D10 -1.97035 -0.00166 0.00000 -0.00493 -0.00559 -1.97594
D11 1.17124 0.00660 0.00000 0.05615 0.05573 1.22697
D12 -0.40639 0.00294 0.00000 0.02940 0.02899 -0.37740
D13 3.14159 -0.00389 0.00000 -0.06047 -0.06084 3.08076
D14 0.00000 0.00232 0.00000 0.05020 0.05005 0.05005
D15 -1.89945 0.00053 0.00000 0.02071 0.02089 -1.87856
D16 0.00000 -0.00790 0.00000 -0.10497 -0.10548 -0.10548
D17 -3.14159 -0.00170 0.00000 0.00570 0.00540 -3.13619
D18 1.24214 -0.00349 0.00000 -0.02379 -0.02376 1.21839
D19 -1.01576 -0.00543 0.00000 -0.08309 -0.08323 -1.09899
D20 2.12584 0.00078 0.00000 0.02758 0.02766 2.15349
D21 0.22639 -0.00101 0.00000 -0.00191 -0.00150 0.22488
D22 -1.42401 -0.00444 0.00000 -0.07633 -0.07657 -1.50058
D23 1.71758 0.00177 0.00000 0.03433 0.03432 1.75190
D24 -0.18187 -0.00002 0.00000 0.00485 0.00516 -0.17671
D25 -2.39590 -0.00074 0.00000 -0.00580 -0.00566 -2.40157
D26 2.41939 0.00118 0.00000 0.00649 0.00614 2.42553
D27 -2.91457 -0.00132 0.00000 -0.01549 -0.01550 -2.93007
D28 2.97792 0.00127 0.00000 0.01038 0.01026 2.98819
D29 1.51003 0.00318 0.00000 0.02267 0.02206 1.53210
D30 2.45925 0.00069 0.00000 0.00069 0.00043 2.45968
D31 -1.89369 -0.00013 0.00000 0.00391 0.00423 -1.88946
D32 2.92161 0.00178 0.00000 0.01620 0.01603 2.93764
D33 -2.41235 -0.00071 0.00000 -0.00579 -0.00561 -2.41797
D34 2.44914 -0.00046 0.00000 -0.00290 -0.00288 2.44627
D35 1.37741 0.00067 0.00000 0.00240 0.00255 1.37996
D36 2.10761 -0.00017 0.00000 -0.00883 -0.00861 2.09900
D37 -1.55382 -0.00409 0.00000 -0.01921 -0.01929 -1.57311
D38 -2.62555 -0.00297 0.00000 -0.01391 -0.01386 -2.63941
D39 -1.89535 -0.00380 0.00000 -0.02514 -0.02502 -1.92037
D40 -2.18318 -0.00229 0.00000 -0.00229 -0.00218 -2.18535
D41 3.02827 -0.00117 0.00000 0.00301 0.00325 3.03153
D42 -2.52471 -0.00200 0.00000 -0.00822 -0.00791 -2.53262
D43 -2.66525 -0.00310 0.00000 -0.00085 -0.00079 -2.66604
D44 2.54620 -0.00198 0.00000 0.00445 0.00464 2.55084
D45 -3.00679 -0.00282 0.00000 -0.00678 -0.00652 -3.01331
D46 -1.47245 0.00000 0.00000 -0.00222 -0.00229 -1.47474
D47 -2.51418 0.00067 0.00000 0.00395 0.00388 -2.51029
D48 -1.77934 0.00141 0.00000 0.00385 0.00376 -1.77558
D49 2.56676 0.00091 0.00000 0.01616 0.01588 2.58264
D50 1.52503 0.00158 0.00000 0.02233 0.02205 1.54709
D51 2.25987 0.00232 0.00000 0.02224 0.02193 2.28180
D52 2.87443 0.00113 0.00000 0.01082 0.01099 2.88542
D53 1.83271 0.00180 0.00000 0.01700 0.01717 1.84987
D54 2.56754 0.00254 0.00000 0.01690 0.01705 2.58459
D55 -2.96422 0.00191 0.00000 0.01742 0.01717 -2.94705
D56 2.27724 0.00258 0.00000 0.02360 0.02335 2.30059
D57 3.01207 0.00332 0.00000 0.02350 0.02323 3.03530
D58 2.56662 0.00249 0.00000 0.01661 0.01681 2.58342
D59 3.01331 0.00307 0.00000 0.02315 0.02286 3.03616
D60 -1.79547 0.00152 0.00000 0.00390 0.00380 -1.79168
D61 2.24034 0.00251 0.00000 0.02444 0.02410 2.26443
D62 1.82348 0.00160 0.00000 0.01690 0.01718 1.84067
D63 2.27017 0.00218 0.00000 0.02344 0.02324 2.29341
D64 -2.53860 0.00063 0.00000 0.00419 0.00417 -2.53443
D65 1.49720 0.00162 0.00000 0.02473 0.02448 1.52168
D66 2.87005 0.00124 0.00000 0.01076 0.01101 2.88106
D67 -2.96645 0.00182 0.00000 0.01731 0.01707 -2.94938
D68 -1.49204 0.00028 0.00000 -0.00195 -0.00200 -1.49404
D69 2.54377 0.00126 0.00000 0.01860 0.01830 2.56207
D70 -2.21777 0.00180 0.00000 0.01156 0.01174 -2.20603
D71 -0.82259 -0.00179 0.00000 -0.00812 -0.00860 -0.83120
D72 -2.53279 -0.00203 0.00000 -0.00812 -0.00775 -2.54054
D73 -3.00069 -0.00285 0.00000 -0.00898 -0.00856 -3.00926
D74 2.14148 -0.00046 0.00000 -0.01183 -0.01158 2.12990
D75 -1.89019 -0.00391 0.00000 -0.02513 -0.02507 -1.91526
D76 3.03535 -0.00151 0.00000 0.00146 0.00163 3.03697
D77 2.56744 -0.00233 0.00000 0.00060 0.00081 2.56825
D78 1.42643 0.00006 0.00000 -0.00225 -0.00221 1.42422
D79 -2.60524 -0.00338 0.00000 -0.01555 -0.01570 -2.62094
D80 -2.20364 -0.00177 0.00000 0.00170 0.00169 -2.20195
D81 -2.67154 -0.00259 0.00000 0.00083 0.00087 -2.67067
D82 2.47064 -0.00020 0.00000 -0.00202 -0.00215 2.46848
D83 -1.56104 -0.00364 0.00000 -0.01532 -0.01564 -1.57668
D84 1.91944 -0.00287 0.00000 0.00201 0.00199 1.92143
D85 1.18334 0.00101 0.00000 -0.03607 -0.03549 1.14784
D86 0.24419 -0.00108 0.00000 -0.00255 -0.00199 0.24220
D87 2.09750 0.00093 0.00000 0.02776 0.02801 2.12551
D88 -1.04409 -0.00559 0.00000 -0.08414 -0.08425 -1.12834
D89 -0.16468 0.00001 0.00000 0.00515 0.00554 -0.15914
D90 1.68864 0.00202 0.00000 0.03546 0.03554 1.72418
D91 -1.45295 -0.00450 0.00000 -0.07643 -0.07672 -1.52968
D92 -1.85332 0.00079 0.00000 0.02378 0.02401 -1.82931
D93 0.00000 0.00281 0.00000 0.05408 0.05401 0.05401
D94 3.14159 -0.00371 0.00000 -0.05781 -0.05825 3.08334
D95 1.28828 -0.00337 0.00000 -0.02537 -0.02541 1.26287
D96 3.14159 -0.00135 0.00000 0.00494 0.00460 -3.13700
D97 0.00000 -0.00788 0.00000 -0.10696 -0.10767 -0.10767
D98 -0.71886 0.00392 0.00000 0.02137 0.02178 -0.69708
D99 0.94391 0.00650 0.00000 0.03697 0.03719 0.98109
D100 -2.19769 -0.00168 0.00000 -0.02120 -0.02114 -2.21883
D101 -0.43638 0.00359 0.00000 0.03398 0.03356 -0.40282
D102 1.22638 0.00617 0.00000 0.04959 0.04897 1.27535
D103 -1.91521 -0.00201 0.00000 -0.00859 -0.00936 -1.92457
D104 1.47883 0.00012 0.00000 0.00410 0.00426 1.48309
D105 -3.14159 0.00269 0.00000 0.01970 0.01967 -3.12192
D106 0.00000 -0.00549 0.00000 -0.03848 -0.03866 -0.03866
D107 -1.66277 0.00428 0.00000 0.05324 0.05359 -1.60918
D108 0.00000 0.00685 0.00000 0.06885 0.06900 0.06900
D109 3.14159 -0.00132 0.00000 0.01067 0.01067 -3.13092
Item Value Threshold Converged?
Maximum Force 0.020018 0.000450 NO
RMS Force 0.003658 0.000300 NO
Maximum Displacement 0.092376 0.001800 NO
RMS Displacement 0.012646 0.001200 NO
Predicted change in Energy=-1.463429D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.841894 1.611234 -0.382666
2 1 0 -3.910847 1.693069 -0.375936
3 6 0 -2.065577 2.757936 -0.326567
4 1 0 -2.516269 3.729460 -0.311078
5 1 0 -0.999233 2.687025 -0.354499
6 6 0 -2.246125 0.354500 -0.394153
7 1 0 -1.185388 0.256572 -0.456777
8 1 0 -2.853273 -0.526543 -0.442638
9 6 0 -1.086659 1.494842 1.744758
10 1 0 -0.021317 1.596620 1.679031
11 6 0 -1.664722 0.231947 1.691338
12 1 0 -1.049215 -0.643064 1.634648
13 1 0 -2.719577 0.115514 1.809165
14 6 0 -1.879219 2.628145 1.823588
15 1 0 -2.941533 2.537499 1.907615
16 1 0 -1.440391 3.604118 1.855236
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.072101 0.000000
3 C 1.385908 2.131056 0.000000
4 H 2.144303 2.468996 1.071084 0.000000
5 H 2.133898 3.076671 1.069064 1.841183 0.000000
6 C 1.390847 2.136212 2.411156 3.386773 2.645181
7 H 2.141171 3.081912 2.654903 3.722018 2.439716
8 H 2.138649 2.459591 3.379607 4.271351 3.711099
9 C 2.760494 3.537326 2.616118 3.356153 2.415745
10 H 3.493775 4.400072 3.090320 3.838532 2.506102
11 C 2.754934 3.384314 3.257798 4.119150 3.264312
12 H 3.516406 4.205818 4.055386 5.005702 3.879265
13 H 2.656362 2.946603 3.459980 4.194922 3.775406
14 C 2.613122 3.136843 2.162115 2.485060 2.349873
15 H 2.472505 2.620542 2.409867 2.554256 2.985306
16 H 3.308172 3.838410 2.422219 2.422012 2.432819
6 7 8 9 10
6 C 0.000000
7 H 1.067086 0.000000
8 H 1.071082 1.842637 0.000000
9 C 2.686946 2.527809 3.462893 0.000000
10 H 3.284924 2.777133 4.126655 1.072209 0.000000
11 C 2.168484 2.201083 2.557698 1.389933 2.136179
12 H 2.558077 2.280777 2.753783 2.141067 2.464696
13 H 2.266248 2.740096 2.345364 2.138484 3.080781
14 C 3.197258 3.362413 4.004575 1.385186 2.129962
15 H 3.247648 3.725188 3.862621 2.134060 3.076550
16 H 4.033482 4.076333 4.933440 2.141583 2.464724
11 12 13 14 15
11 C 0.000000
12 H 1.071311 0.000000
13 H 1.067782 1.842825 0.000000
14 C 2.409411 3.380150 2.649476 0.000000
15 H 2.644351 3.710978 2.434125 1.069480 0.000000
16 H 3.383596 4.270858 3.716019 1.070558 1.842240
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 1.312343 0.347865 0.307832
2 1 0 1.787787 0.405931 1.266989
3 6 0 1.315219 -0.850705 -0.387986
4 1 0 1.815415 -1.713975 0.001614
5 1 0 0.862366 -0.912249 -1.354441
6 6 0 0.652678 1.460309 -0.203798
7 1 0 0.222486 1.435589 -1.180014
8 1 0 0.659541 2.384224 0.338006
9 6 0 -1.264142 -0.419061 -0.319766
10 1 0 -1.627521 -0.631803 -1.305833
11 6 0 -1.391968 0.862824 0.202102
12 1 0 -1.895480 1.626495 -0.355562
13 1 0 -1.081795 1.072094 1.202180
14 6 0 -0.618524 -1.410408 0.400754
15 1 0 -0.268163 -1.214158 1.391976
16 1 0 -0.508265 -2.397092 0.000263
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5677246 3.9791285 2.4882277
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.7593554596 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.583158225 A.U. after 14 cycles
Convg = 0.3554D-08 -V/T = 2.0014
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 0.016402574 -0.010305541 -0.045978345
2 1 -0.001405643 0.000183175 0.001588086
3 6 -0.013787166 -0.010682264 0.035279953
4 1 0.001864003 0.002201793 -0.008530682
5 1 -0.001323246 0.004978387 -0.018899297
6 6 -0.006553458 0.016375107 0.021107868
7 1 -0.002312711 -0.002658771 -0.025484209
8 1 0.002756585 -0.002790527 -0.004452142
9 6 -0.014377670 -0.012610057 0.051905142
10 1 0.001439137 0.000099832 -0.001414665
11 6 0.003439744 0.022056544 -0.021431905
12 1 -0.002419807 -0.002693687 0.003823972
13 1 0.002502005 -0.004203467 0.020812262
14 6 0.013520209 -0.004959922 -0.035617765
15 1 0.001747441 0.003137280 0.015817853
16 1 -0.001491997 0.001872119 0.011473874
-------------------------------------------------------------------
Cartesian Forces: Max 0.051905142 RMS 0.016036483
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.009973679 RMS 0.002390426
Search for a saddle point.
Step number 2 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Update second derivatives using D2CorX and points 1 2
ITU= 0 0
Eigenvalues --- -0.02596 0.00281 0.00570 0.00655 0.00839
Eigenvalues --- 0.00876 0.00969 0.01009 0.01162 0.01183
Eigenvalues --- 0.01242 0.01261 0.01309 0.01327 0.01421
Eigenvalues --- 0.01491 0.01714 0.01738 0.02020 0.02163
Eigenvalues --- 0.03035 0.03253 0.03626 0.04317 0.05602
Eigenvalues --- 0.06204 0.06560 0.08233 0.17411 0.22164
Eigenvalues --- 0.24603 0.26214 0.27133 0.28208 0.28840
Eigenvalues --- 0.28967 0.31008 0.31306 0.32663 0.33514
Eigenvalues --- 0.40417 0.40464
Eigenvectors required to have negative eigenvalues:
R12 R21 R22 R26 R15
1 0.30268 -0.28245 -0.20908 -0.20427 0.19150
R14 D88 R13 D106 D109
1 0.16663 -0.13518 0.13362 0.13259 0.13226
RFO step: Lambda0=4.630924892D-04 Lambda=-2.44940144D-02.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.567
Iteration 1 RMS(Cart)= 0.01263981 RMS(Int)= 0.00051800
Iteration 2 RMS(Cart)= 0.00026049 RMS(Int)= 0.00042476
Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00042476
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02598 0.00143 0.00000 0.00235 0.00235 2.02833
R2 2.61899 -0.00453 0.00000 -0.01153 -0.01142 2.60756
R3 2.62832 -0.00939 0.00000 -0.01041 -0.01046 2.61786
R4 5.21658 0.00258 0.00000 0.04861 0.04834 5.26492
R5 5.20607 -0.00351 0.00000 -0.01881 -0.01927 5.18680
R6 5.01980 0.00329 0.00000 0.08047 0.08039 5.10019
R7 4.93809 0.00081 0.00000 0.03080 0.03065 4.96873
R8 4.67236 0.00526 0.00000 0.08646 0.08639 4.75874
R9 2.02406 0.00036 0.00000 0.00154 0.00173 2.02579
R10 2.02024 -0.00077 0.00000 -0.00006 0.00030 2.02054
R11 4.94375 -0.00011 0.00000 0.02247 0.02225 4.96600
R12 4.08580 -0.00202 0.00000 -0.02069 -0.02024 4.06557
R13 4.55399 -0.00071 0.00000 0.01409 0.01441 4.56840
R14 4.57733 0.00318 0.00000 0.04419 0.04385 4.62118
R15 4.69608 0.00177 0.00000 0.02230 0.02213 4.71821
R16 4.56510 0.00608 0.00000 0.09466 0.09460 4.65970
R17 4.44062 0.00047 0.00000 0.03135 0.03150 4.47212
R18 2.01650 -0.00219 0.00000 -0.00172 -0.00053 2.01597
R19 2.02405 -0.00029 0.00000 0.00201 0.00214 2.02619
R20 5.07759 -0.00109 0.00000 0.00968 0.00917 5.08676
R21 4.09784 0.00062 0.00000 -0.05077 -0.05050 4.04734
R22 4.83406 0.00149 0.00000 -0.02917 -0.02926 4.80481
R23 4.28259 0.00436 0.00000 0.05906 0.05896 4.34155
R24 4.77687 0.00628 0.00000 0.12106 0.12090 4.89777
R25 4.15944 0.00525 0.00000 0.07499 0.07498 4.23442
R26 4.83335 0.00216 0.00000 -0.02182 -0.02173 4.81162
R27 2.02618 0.00153 0.00000 0.00245 0.00245 2.02863
R28 2.62659 -0.00997 0.00000 -0.01094 -0.01091 2.61568
R29 2.61762 -0.00505 0.00000 -0.01167 -0.01157 2.60605
R30 2.02448 -0.00018 0.00000 0.00210 0.00235 2.02683
R31 2.01782 -0.00181 0.00000 -0.00119 -0.00023 2.01759
R32 2.02103 -0.00054 0.00000 0.00031 0.00051 2.02153
R33 2.02306 -0.00005 0.00000 0.00110 0.00137 2.02443
A1 2.08874 -0.00016 0.00000 -0.00422 -0.00447 2.08427
A2 2.08992 0.00021 0.00000 -0.00183 -0.00197 2.08794
A3 2.25538 -0.00155 0.00000 -0.01755 -0.01760 2.23779
A4 2.04826 -0.00045 0.00000 -0.01167 -0.01184 2.03643
A5 1.65461 -0.00018 0.00000 -0.01170 -0.01150 1.64311
A6 1.90955 0.00003 0.00000 -0.00352 -0.00357 1.90598
A7 1.49614 0.00022 0.00000 -0.00021 -0.00020 1.49594
A8 2.10367 -0.00019 0.00000 0.00408 0.00334 2.10701
A9 1.71573 -0.00249 0.00000 -0.01020 -0.01037 1.70535
A10 1.98963 -0.00297 0.00000 -0.02375 -0.02409 1.96554
A11 1.77297 -0.00166 0.00000 -0.01777 -0.01786 1.75511
A12 1.94273 -0.00153 0.00000 -0.02175 -0.02181 1.92092
A13 0.81080 -0.00206 0.00000 -0.01220 -0.01244 0.79837
A14 0.83328 -0.00160 0.00000 -0.01403 -0.01404 0.81924
A15 0.92955 -0.00257 0.00000 -0.00390 -0.00410 0.92545
A16 1.05576 -0.00235 0.00000 -0.00823 -0.00847 1.04729
A17 1.05355 -0.00237 0.00000 -0.01212 -0.01218 1.04136
A18 0.98662 -0.00218 0.00000 -0.01600 -0.01593 0.97069
A19 2.11224 0.00104 0.00000 0.00827 0.00761 2.11985
A20 2.09762 0.00131 0.00000 0.00122 -0.00027 2.09735
A21 2.06018 0.00195 0.00000 0.02131 0.02116 2.08135
A22 2.07174 -0.00270 0.00000 -0.01407 -0.01519 2.05655
A23 2.19436 0.00071 0.00000 0.01759 0.01729 2.21166
A24 1.48731 0.00154 0.00000 0.01849 0.01844 1.50576
A25 1.34766 0.00146 0.00000 0.02258 0.02237 1.37003
A26 1.96137 0.00156 0.00000 0.02679 0.02656 1.98793
A27 1.35846 0.00097 0.00000 0.02237 0.02256 1.38103
A28 0.87345 -0.00094 0.00000 -0.00674 -0.00696 0.86649
A29 0.87489 -0.00094 0.00000 -0.00567 -0.00574 0.86915
A30 0.78228 -0.00093 0.00000 -0.00809 -0.00826 0.77403
A31 2.10506 0.00237 0.00000 0.00144 -0.00112 2.10394
A32 2.09534 -0.00026 0.00000 0.00198 0.00115 2.09649
A33 2.14866 0.00076 0.00000 0.01872 0.01862 2.16728
A34 2.07754 -0.00262 0.00000 -0.01361 -0.01510 2.06245
A35 1.09915 0.00208 0.00000 0.05845 0.05882 1.15797
A36 1.82870 0.00149 0.00000 0.05817 0.05803 1.88672
A37 2.25202 -0.00111 0.00000 0.00945 0.00918 2.26120
A38 1.55115 0.00066 0.00000 0.00458 0.00463 1.55578
A39 1.40893 0.00085 0.00000 0.01780 0.01784 1.42677
A40 0.83963 -0.00213 0.00000 -0.00026 -0.00044 0.83919
A41 0.87756 -0.00191 0.00000 -0.00689 -0.00728 0.87028
A42 0.77496 -0.00156 0.00000 -0.00307 -0.00339 0.77157
A43 0.83995 -0.00142 0.00000 -0.01379 -0.01386 0.82609
A44 0.82932 -0.00239 0.00000 -0.01555 -0.01575 0.81357
A45 2.19017 -0.00121 0.00000 -0.01210 -0.01216 2.17801
A46 0.94366 -0.00264 0.00000 -0.00629 -0.00640 0.93726
A47 1.08415 -0.00276 0.00000 -0.01661 -0.01666 1.06748
A48 1.85191 0.00022 0.00000 0.00212 0.00201 1.85392
A49 1.82620 -0.00232 0.00000 -0.02906 -0.02913 1.79707
A50 1.08525 -0.00246 0.00000 -0.01207 -0.01225 1.07301
A51 1.03135 -0.00257 0.00000 -0.02256 -0.02241 1.00894
A52 1.43430 0.00037 0.00000 0.00464 0.00466 1.43896
A53 2.01535 -0.00225 0.00000 -0.03478 -0.03481 1.98053
A54 2.00451 -0.00041 0.00000 -0.00904 -0.00925 1.99526
A55 1.71694 -0.00211 0.00000 -0.00829 -0.00832 1.70863
A56 1.60272 0.00005 0.00000 -0.00875 -0.00843 1.59429
A57 2.01307 -0.00297 0.00000 -0.02424 -0.02460 1.98848
A58 2.09107 0.00030 0.00000 -0.00148 -0.00171 2.08936
A59 2.08786 -0.00045 0.00000 -0.00468 -0.00493 2.08293
A60 2.10320 0.00000 0.00000 0.00384 0.00302 2.10622
A61 0.86681 -0.00159 0.00000 -0.00298 -0.00358 0.86323
A62 0.82548 -0.00175 0.00000 0.00230 0.00216 0.82764
A63 2.23265 -0.00103 0.00000 0.00864 0.00834 2.24099
A64 0.78166 -0.00174 0.00000 -0.00433 -0.00470 0.77697
A65 1.40238 0.00054 0.00000 0.01257 0.01280 1.41518
A66 1.90080 0.00093 0.00000 0.05123 0.05082 1.95162
A67 2.08837 0.00177 0.00000 0.03047 0.03047 2.11884
A68 1.55142 0.00030 0.00000 0.00095 0.00090 1.55231
A69 1.16000 0.00174 0.00000 0.05330 0.05336 1.21336
A70 2.10041 -0.00038 0.00000 0.00087 -0.00015 2.10026
A71 2.10098 0.00273 0.00000 0.00277 0.00027 2.10125
A72 2.07643 -0.00290 0.00000 -0.01400 -0.01542 2.06101
A73 0.86685 -0.00084 0.00000 -0.00517 -0.00523 0.86162
A74 0.88296 -0.00091 0.00000 -0.00842 -0.00866 0.87431
A75 2.13027 0.00151 0.00000 0.02798 0.02766 2.15793
A76 0.77944 -0.00096 0.00000 -0.00783 -0.00796 0.77148
A77 2.04922 0.00188 0.00000 0.01946 0.01933 2.06855
A78 1.42065 0.00048 0.00000 0.01447 0.01464 1.43529
A79 1.29372 0.00212 0.00000 0.03227 0.03204 1.32576
A80 2.03412 0.00078 0.00000 0.01667 0.01646 2.05057
A81 1.42130 0.00217 0.00000 0.02863 0.02865 1.44995
A82 2.09840 0.00061 0.00000 -0.00221 -0.00337 2.09502
A83 2.10950 0.00144 0.00000 0.01054 0.00970 2.11920
A84 2.07385 -0.00237 0.00000 -0.01261 -0.01375 2.06011
D1 -0.03780 -0.00425 0.00000 -0.05448 -0.05448 -0.09228
D2 -3.11807 0.00254 0.00000 0.03444 0.03455 -3.08352
D3 1.56074 -0.00059 0.00000 -0.00769 -0.00744 1.55330
D4 -3.13477 -0.00091 0.00000 -0.00325 -0.00321 -3.13798
D5 0.06814 0.00587 0.00000 0.08567 0.08582 0.15396
D6 -1.53623 0.00274 0.00000 0.04355 0.04383 -1.49240
D7 -2.27438 -0.00147 0.00000 -0.02792 -0.02783 -2.30221
D8 0.92853 0.00532 0.00000 0.06100 0.06120 0.98973
D9 -0.67584 0.00218 0.00000 0.01887 0.01921 -0.65663
D10 -1.97594 -0.00158 0.00000 -0.01725 -0.01794 -1.99387
D11 1.22697 0.00521 0.00000 0.07167 0.07110 1.29807
D12 -0.37740 0.00208 0.00000 0.02955 0.02910 -0.34829
D13 3.08076 -0.00344 0.00000 -0.06103 -0.06105 3.01970
D14 0.05005 0.00216 0.00000 0.04723 0.04711 0.09716
D15 -1.87856 0.00078 0.00000 0.02256 0.02276 -1.85579
D16 -0.10548 -0.00679 0.00000 -0.11236 -0.11250 -0.21798
D17 -3.13619 -0.00119 0.00000 -0.00410 -0.00433 -3.14052
D18 1.21839 -0.00256 0.00000 -0.02877 -0.02868 1.18971
D19 -1.09899 -0.00458 0.00000 -0.08054 -0.08047 -1.17946
D20 2.15349 0.00102 0.00000 0.02772 0.02769 2.18119
D21 0.22488 -0.00036 0.00000 0.00304 0.00334 0.22823
D22 -1.50058 -0.00403 0.00000 -0.07580 -0.07574 -1.57632
D23 1.75190 0.00158 0.00000 0.03246 0.03243 1.78433
D24 -0.17671 0.00020 0.00000 0.00778 0.00808 -0.16863
D25 -2.40157 -0.00031 0.00000 -0.00424 -0.00413 -2.40569
D26 2.42553 0.00068 0.00000 0.00757 0.00726 2.43280
D27 -2.93007 -0.00096 0.00000 -0.01486 -0.01487 -2.94494
D28 2.98819 0.00093 0.00000 0.01156 0.01145 2.99964
D29 1.53210 0.00191 0.00000 0.02337 0.02285 1.55494
D30 2.45968 0.00028 0.00000 0.00093 0.00072 2.46039
D31 -1.88946 0.00037 0.00000 0.00704 0.00727 -1.88219
D32 2.93764 0.00135 0.00000 0.01884 0.01866 2.95630
D33 -2.41797 -0.00029 0.00000 -0.00359 -0.00347 -2.42143
D34 2.44627 -0.00031 0.00000 -0.00110 -0.00113 2.44513
D35 1.37996 0.00045 0.00000 0.00444 0.00454 1.38451
D36 2.09900 -0.00032 0.00000 -0.00770 -0.00750 2.09150
D37 -1.57311 -0.00277 0.00000 -0.02184 -0.02187 -1.59498
D38 -2.63941 -0.00200 0.00000 -0.01630 -0.01619 -2.65561
D39 -1.92037 -0.00278 0.00000 -0.02844 -0.02824 -1.94861
D40 -2.18535 -0.00114 0.00000 0.00069 0.00069 -2.18466
D41 3.03153 -0.00037 0.00000 0.00622 0.00637 3.03790
D42 -2.53262 -0.00114 0.00000 -0.00591 -0.00567 -2.53829
D43 -2.66604 -0.00151 0.00000 0.00175 0.00175 -2.66429
D44 2.55084 -0.00074 0.00000 0.00728 0.00743 2.55827
D45 -3.01331 -0.00152 0.00000 -0.00485 -0.00461 -3.01792
D46 -1.47474 0.00001 0.00000 -0.00051 -0.00057 -1.47531
D47 -2.51029 0.00051 0.00000 0.00381 0.00380 -2.50650
D48 -1.77558 0.00082 0.00000 -0.00092 -0.00104 -1.77662
D49 2.58264 0.00074 0.00000 0.01421 0.01406 2.59670
D50 1.54709 0.00124 0.00000 0.01853 0.01843 1.56552
D51 2.28180 0.00155 0.00000 0.01380 0.01360 2.29540
D52 2.88542 0.00085 0.00000 0.01215 0.01230 2.89772
D53 1.84987 0.00136 0.00000 0.01647 0.01667 1.86654
D54 2.58459 0.00166 0.00000 0.01174 0.01184 2.59642
D55 -2.94705 0.00122 0.00000 0.01661 0.01638 -2.93067
D56 2.30059 0.00172 0.00000 0.02093 0.02074 2.32133
D57 3.03530 0.00203 0.00000 0.01621 0.01591 3.05121
D58 2.58342 0.00167 0.00000 0.01286 0.01301 2.59643
D59 3.03616 0.00192 0.00000 0.01737 0.01704 3.05321
D60 -1.79168 0.00088 0.00000 -0.00005 -0.00016 -1.79184
D61 2.26443 0.00172 0.00000 0.01696 0.01678 2.28121
D62 1.84067 0.00131 0.00000 0.01796 0.01826 1.85893
D63 2.29341 0.00156 0.00000 0.02247 0.02230 2.31571
D64 -2.53443 0.00052 0.00000 0.00505 0.00509 -2.52934
D65 1.52168 0.00136 0.00000 0.02206 0.02203 1.54371
D66 2.88106 0.00092 0.00000 0.01266 0.01286 2.89392
D67 -2.94938 0.00117 0.00000 0.01718 0.01690 -2.93249
D68 -1.49404 0.00013 0.00000 -0.00024 -0.00031 -1.49435
D69 2.56207 0.00097 0.00000 0.01677 0.01663 2.57870
D70 -2.20603 0.00113 0.00000 0.00963 0.00966 -2.19637
D71 -0.83120 -0.00088 0.00000 0.00111 0.00068 -0.83052
D72 -2.54054 -0.00114 0.00000 -0.00542 -0.00514 -2.54568
D73 -3.00926 -0.00158 0.00000 -0.00746 -0.00706 -3.01632
D74 2.12990 -0.00057 0.00000 -0.01185 -0.01162 2.11828
D75 -1.91526 -0.00284 0.00000 -0.02846 -0.02833 -1.94359
D76 3.03697 -0.00057 0.00000 0.00503 0.00511 3.04208
D77 2.56825 -0.00101 0.00000 0.00299 0.00319 2.57144
D78 1.42422 0.00000 0.00000 -0.00140 -0.00137 1.42285
D79 -2.62094 -0.00227 0.00000 -0.01800 -0.01808 -2.63902
D80 -2.20195 -0.00078 0.00000 0.00463 0.00452 -2.19743
D81 -2.67067 -0.00122 0.00000 0.00259 0.00260 -2.66807
D82 2.46848 -0.00021 0.00000 -0.00180 -0.00196 2.46653
D83 -1.57668 -0.00248 0.00000 -0.01841 -0.01867 -1.59534
D84 1.92143 -0.00140 0.00000 0.00515 0.00509 1.92652
D85 1.14784 -0.00017 0.00000 -0.03763 -0.03717 1.11067
D86 0.24220 -0.00039 0.00000 0.00264 0.00304 0.24523
D87 2.12551 0.00116 0.00000 0.02901 0.02908 2.15459
D88 -1.12834 -0.00468 0.00000 -0.07985 -0.07978 -1.20812
D89 -0.15914 0.00023 0.00000 0.00733 0.00770 -0.15144
D90 1.72418 0.00177 0.00000 0.03370 0.03374 1.75792
D91 -1.52968 -0.00406 0.00000 -0.07516 -0.07511 -1.60479
D92 -1.82931 0.00099 0.00000 0.02391 0.02414 -1.80517
D93 0.05401 0.00254 0.00000 0.05028 0.05018 0.10419
D94 3.08334 -0.00330 0.00000 -0.05858 -0.05868 3.02467
D95 1.26287 -0.00257 0.00000 -0.03088 -0.03085 1.23203
D96 -3.13700 -0.00103 0.00000 -0.00451 -0.00481 3.14138
D97 -0.10767 -0.00686 0.00000 -0.11337 -0.11366 -0.22133
D98 -0.69708 0.00250 0.00000 0.02146 0.02192 -0.67516
D99 0.98109 0.00469 0.00000 0.05142 0.05155 1.03265
D100 -2.21883 -0.00196 0.00000 -0.03563 -0.03555 -2.25438
D101 -0.40282 0.00252 0.00000 0.03369 0.03325 -0.36958
D102 1.27535 0.00471 0.00000 0.06365 0.06288 1.33823
D103 -1.92457 -0.00195 0.00000 -0.02340 -0.02422 -1.94879
D104 1.48309 0.00003 0.00000 0.00054 0.00084 1.48393
D105 -3.12192 0.00222 0.00000 0.03050 0.03048 -3.09144
D106 -0.03866 -0.00443 0.00000 -0.05655 -0.05662 -0.09528
D107 -1.60918 0.00357 0.00000 0.05514 0.05554 -1.55364
D108 0.06900 0.00576 0.00000 0.08510 0.08517 0.15417
D109 -3.13092 -0.00089 0.00000 -0.00195 -0.00193 -3.13285
Item Value Threshold Converged?
Maximum Force 0.009974 0.000450 NO
RMS Force 0.002390 0.000300 NO
Maximum Displacement 0.098863 0.001800 NO
RMS Displacement 0.012673 0.001200 NO
Predicted change in Energy=-1.236736D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.836925 1.605562 -0.400826
2 1 0 -3.907449 1.682273 -0.388010
3 6 0 -2.074172 2.752518 -0.318843
4 1 0 -2.524231 3.725437 -0.326635
5 1 0 -1.008488 2.694931 -0.383981
6 6 0 -2.239590 0.355748 -0.385152
7 1 0 -1.184580 0.257447 -0.509093
8 1 0 -2.841540 -0.529152 -0.450390
9 6 0 -1.090971 1.492852 1.767391
10 1 0 -0.023877 1.588778 1.700163
11 6 0 -1.674242 0.240815 1.677448
12 1 0 -1.063283 -0.639797 1.637216
13 1 0 -2.721003 0.118987 1.848781
14 6 0 -1.869760 2.629782 1.819309
15 1 0 -2.930308 2.547631 1.932672
16 1 0 -1.430820 3.605063 1.881014
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.073346 0.000000
3 C 1.379863 2.123938 0.000000
4 H 2.144097 2.468112 1.072000 0.000000
5 H 2.128424 3.070744 1.069225 1.833769 0.000000
6 C 1.385312 2.131063 2.403387 3.382196 2.643368
7 H 2.135270 3.075517 2.655739 3.722219 2.447037
8 H 2.135294 2.455698 3.372761 4.268199 3.709339
9 C 2.786076 3.551645 2.627892 3.379884 2.465805
10 H 3.511079 4.410368 3.103931 3.863288 2.556695
11 C 2.744738 3.366174 3.233230 4.108700 3.273439
12 H 3.512984 4.193189 4.044239 5.004633 3.899827
13 H 2.698903 2.975694 3.471667 4.216353 3.814895
14 C 2.629341 3.149953 2.151404 2.496771 2.366541
15 H 2.518219 2.662558 2.417492 2.580037 3.013630
16 H 3.343939 3.870308 2.445425 2.466526 2.477278
6 7 8 9 10
6 C 0.000000
7 H 1.066804 0.000000
8 H 1.072216 1.835129 0.000000
9 C 2.691797 2.591789 3.474413 0.000000
10 H 3.283031 2.828514 4.129132 1.073504 0.000000
11 C 2.141763 2.240761 2.546199 1.384158 2.131015
12 H 2.542594 2.329464 2.744548 2.136798 2.459853
13 H 2.297449 2.817683 2.391820 2.133339 3.075201
14 C 3.188676 3.393951 4.009333 1.379064 2.122539
15 H 3.264008 3.775543 3.892744 2.126743 3.069332
16 H 4.043224 4.120653 4.951495 2.142391 2.465279
11 12 13 14 15
11 C 0.000000
12 H 1.072552 0.000000
13 H 1.067663 1.835361 0.000000
14 C 2.401149 3.372493 2.651335 0.000000
15 H 2.638985 3.705776 2.439090 1.069748 0.000000
16 H 3.379179 4.267711 3.717302 1.071283 1.835563
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 1.352059 0.220376 0.302413
2 1 0 1.820268 0.231556 1.268191
3 6 0 1.219323 -0.975722 -0.372680
4 1 0 1.647067 -1.882610 0.006494
5 1 0 0.803267 -0.993622 -1.357475
6 6 0 0.789370 1.382539 -0.199433
7 1 0 0.419675 1.417994 -1.199503
8 1 0 0.899318 2.306903 0.332647
9 6 0 -1.316791 -0.289851 -0.313321
10 1 0 -1.695825 -0.456649 -1.303737
11 6 0 -1.278999 0.995299 0.199371
12 1 0 -1.712713 1.809668 -0.347495
13 1 0 -1.005515 1.162771 1.217734
14 6 0 -0.761126 -1.342079 0.383723
15 1 0 -0.421915 -1.199330 1.388173
16 1 0 -0.776642 -2.340047 -0.005465
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5940005 3.9723994 2.4849876
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.9071173532 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.595448503 A.U. after 14 cycles
Convg = 0.2755D-08 -V/T = 2.0013
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 0.008825585 -0.005270956 -0.036997658
2 1 -0.000736917 -0.000083744 0.001588598
3 6 -0.008889390 -0.005621221 0.028233123
4 1 0.000983096 0.001039551 -0.006611952
5 1 -0.001117067 0.004103422 -0.015400480
6 6 -0.001683724 0.007775058 0.019254198
7 1 -0.001543318 -0.002149680 -0.020875967
8 1 0.002457453 -0.001903701 -0.003432816
9 6 -0.007113813 -0.006955538 0.041371349
10 1 0.000740790 -0.000232188 -0.001263229
11 6 -0.000559928 0.012005645 -0.019460723
12 1 -0.002263351 -0.001747887 0.003030078
13 1 0.001778880 -0.003426904 0.016980916
14 6 0.008424309 -0.001276897 -0.028302285
15 1 0.001374108 0.002875281 0.012917968
16 1 -0.000676715 0.000869757 0.008968882
-------------------------------------------------------------------
Cartesian Forces: Max 0.041371349 RMS 0.012394101
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.005641374 RMS 0.001678181
Search for a saddle point.
Step number 3 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Update second derivatives using D2CorX and points 2 3
ITU= 0 0 0
Eigenvalues --- -0.02606 0.00287 0.00621 0.00672 0.00832
Eigenvalues --- 0.00878 0.00963 0.01009 0.01161 0.01186
Eigenvalues --- 0.01240 0.01261 0.01309 0.01325 0.01439
Eigenvalues --- 0.01492 0.01712 0.01735 0.02017 0.02151
Eigenvalues --- 0.03030 0.03248 0.03621 0.04296 0.05572
Eigenvalues --- 0.06185 0.06516 0.08210 0.17385 0.22146
Eigenvalues --- 0.24546 0.26210 0.27087 0.28171 0.28761
Eigenvalues --- 0.28903 0.30990 0.31276 0.32631 0.33493
Eigenvalues --- 0.40417 0.40464
Eigenvectors required to have negative eigenvalues:
R12 R21 R22 R26 R15
1 -0.30232 0.28458 0.21002 0.20490 -0.19266
R14 D88 R13 D109 D19
1 -0.16869 0.13483 -0.13425 -0.13138 0.13096
RFO step: Lambda0=4.802241346D-05 Lambda=-1.84821384D-02.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.603
Iteration 1 RMS(Cart)= 0.01263323 RMS(Int)= 0.00052587
Iteration 2 RMS(Cart)= 0.00026517 RMS(Int)= 0.00043899
Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00043899
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02833 0.00075 0.00000 0.00143 0.00143 2.02976
R2 2.60756 -0.00196 0.00000 -0.00084 -0.00063 2.60694
R3 2.61786 -0.00403 0.00000 -0.00390 -0.00400 2.61386
R4 5.26492 0.00236 0.00000 0.04970 0.04950 5.31443
R5 5.18680 -0.00160 0.00000 -0.01396 -0.01436 5.17244
R6 5.10019 0.00336 0.00000 0.07866 0.07876 5.17894
R7 4.96873 0.00097 0.00000 0.02129 0.02109 4.98982
R8 4.75874 0.00440 0.00000 0.08888 0.08890 4.84764
R9 2.02579 0.00019 0.00000 0.00142 0.00167 2.02746
R10 2.02054 -0.00032 0.00000 0.00131 0.00188 2.02243
R11 4.96600 0.00036 0.00000 0.01413 0.01380 4.97979
R12 4.06557 -0.00180 0.00000 -0.04653 -0.04631 4.01925
R13 4.56840 -0.00016 0.00000 0.00457 0.00470 4.57310
R14 4.62118 0.00208 0.00000 0.02838 0.02803 4.64921
R15 4.71821 0.00094 0.00000 0.00392 0.00374 4.72196
R16 4.65970 0.00498 0.00000 0.09885 0.09893 4.75862
R17 4.47212 0.00076 0.00000 0.02391 0.02389 4.49600
R18 2.01597 -0.00120 0.00000 0.00081 0.00191 2.01788
R19 2.02619 0.00001 0.00000 0.00198 0.00212 2.02831
R20 5.08676 0.00009 0.00000 0.01251 0.01203 5.09879
R21 4.04734 -0.00040 0.00000 -0.04488 -0.04476 4.00259
R22 4.80481 0.00029 0.00000 -0.02617 -0.02625 4.77856
R23 4.34155 0.00325 0.00000 0.05877 0.05871 4.40026
R24 4.89777 0.00564 0.00000 0.12010 0.12014 5.01791
R25 4.23442 0.00405 0.00000 0.07727 0.07721 4.31164
R26 4.81162 0.00078 0.00000 -0.02066 -0.02063 4.79099
R27 2.02863 0.00079 0.00000 0.00147 0.00147 2.03009
R28 2.61568 -0.00430 0.00000 -0.00375 -0.00378 2.61189
R29 2.60605 -0.00222 0.00000 -0.00060 -0.00040 2.60565
R30 2.02683 -0.00001 0.00000 0.00179 0.00202 2.02885
R31 2.01759 -0.00096 0.00000 0.00084 0.00167 2.01926
R32 2.02153 -0.00017 0.00000 0.00132 0.00168 2.02321
R33 2.02443 -0.00001 0.00000 0.00140 0.00176 2.02619
A1 2.08427 -0.00022 0.00000 -0.00443 -0.00474 2.07953
A2 2.08794 0.00006 0.00000 -0.00150 -0.00166 2.08628
A3 2.23779 -0.00107 0.00000 -0.01748 -0.01757 2.22022
A4 2.03643 -0.00048 0.00000 -0.01294 -0.01309 2.02334
A5 1.64311 -0.00026 0.00000 -0.01199 -0.01183 1.63128
A6 1.90598 -0.00008 0.00000 -0.00418 -0.00422 1.90177
A7 1.49594 0.00008 0.00000 -0.00133 -0.00125 1.49469
A8 2.10701 -0.00006 0.00000 0.00134 0.00048 2.10749
A9 1.70535 -0.00141 0.00000 -0.01345 -0.01367 1.69168
A10 1.96554 -0.00194 0.00000 -0.02763 -0.02796 1.93758
A11 1.75511 -0.00104 0.00000 -0.01485 -0.01496 1.74015
A12 1.92092 -0.00105 0.00000 -0.01834 -0.01852 1.90240
A13 0.79837 -0.00118 0.00000 -0.01130 -0.01154 0.78683
A14 0.81924 -0.00099 0.00000 -0.01196 -0.01207 0.80717
A15 0.92545 -0.00115 0.00000 -0.00085 -0.00106 0.92439
A16 1.04729 -0.00117 0.00000 -0.00596 -0.00626 1.04103
A17 1.04136 -0.00119 0.00000 -0.00829 -0.00841 1.03295
A18 0.97069 -0.00116 0.00000 -0.01237 -0.01241 0.95827
A19 2.11985 0.00053 0.00000 0.00152 0.00047 2.12032
A20 2.09735 0.00047 0.00000 -0.00253 -0.00449 2.09286
A21 2.08135 0.00145 0.00000 0.02636 0.02615 2.10750
A22 2.05655 -0.00167 0.00000 -0.01234 -0.01400 2.04255
A23 2.21166 0.00082 0.00000 0.02443 0.02421 2.23586
A24 1.50576 0.00113 0.00000 0.01893 0.01903 1.52479
A25 1.37003 0.00121 0.00000 0.02789 0.02782 1.39785
A26 1.98793 0.00145 0.00000 0.03620 0.03603 2.02396
A27 1.38103 0.00107 0.00000 0.02819 0.02850 1.40953
A28 0.86649 -0.00050 0.00000 -0.00289 -0.00315 0.86334
A29 0.86915 -0.00048 0.00000 -0.00305 -0.00320 0.86595
A30 0.77403 -0.00058 0.00000 -0.00532 -0.00559 0.76843
A31 2.10394 0.00089 0.00000 -0.00301 -0.00531 2.09863
A32 2.09649 -0.00009 0.00000 -0.00053 -0.00118 2.09531
A33 2.16728 0.00065 0.00000 0.01661 0.01655 2.18383
A34 2.06245 -0.00164 0.00000 -0.01520 -0.01650 2.04595
A35 1.15797 0.00218 0.00000 0.05817 0.05854 1.21652
A36 1.88672 0.00178 0.00000 0.05664 0.05658 1.94331
A37 2.26120 -0.00035 0.00000 0.00804 0.00782 2.26902
A38 1.55578 0.00032 0.00000 0.00340 0.00346 1.55924
A39 1.42677 0.00073 0.00000 0.01589 0.01594 1.44272
A40 0.83919 -0.00094 0.00000 -0.00015 -0.00031 0.83889
A41 0.87028 -0.00104 0.00000 -0.00660 -0.00696 0.86332
A42 0.77157 -0.00087 0.00000 -0.00375 -0.00404 0.76753
A43 0.82609 -0.00091 0.00000 -0.01235 -0.01252 0.81357
A44 0.81357 -0.00141 0.00000 -0.01459 -0.01479 0.79878
A45 2.17801 -0.00078 0.00000 -0.01045 -0.01057 2.16744
A46 0.93726 -0.00122 0.00000 -0.00321 -0.00334 0.93392
A47 1.06748 -0.00148 0.00000 -0.01295 -0.01306 1.05443
A48 1.85392 0.00014 0.00000 0.00302 0.00290 1.85682
A49 1.79707 -0.00160 0.00000 -0.02566 -0.02572 1.77135
A50 1.07301 -0.00131 0.00000 -0.01055 -0.01079 1.06221
A51 1.00894 -0.00148 0.00000 -0.01984 -0.01978 0.98916
A52 1.43896 0.00029 0.00000 0.00532 0.00540 1.44436
A53 1.98053 -0.00169 0.00000 -0.03173 -0.03185 1.94868
A54 1.99526 -0.00040 0.00000 -0.00914 -0.00934 1.98592
A55 1.70863 -0.00117 0.00000 -0.01170 -0.01180 1.69683
A56 1.59429 -0.00005 0.00000 -0.00762 -0.00734 1.58695
A57 1.98848 -0.00197 0.00000 -0.02873 -0.02908 1.95939
A58 2.08936 0.00008 0.00000 -0.00190 -0.00212 2.08724
A59 2.08293 -0.00038 0.00000 -0.00465 -0.00490 2.07803
A60 2.10622 0.00004 0.00000 0.00141 0.00045 2.10667
A61 0.86323 -0.00085 0.00000 -0.00347 -0.00401 0.85922
A62 0.82764 -0.00071 0.00000 0.00239 0.00228 0.82992
A63 2.24099 -0.00031 0.00000 0.00831 0.00809 2.24908
A64 0.77697 -0.00098 0.00000 -0.00500 -0.00535 0.77162
A65 1.41518 0.00053 0.00000 0.01253 0.01279 1.42797
A66 1.95162 0.00128 0.00000 0.04764 0.04734 1.99896
A67 2.11884 0.00141 0.00000 0.02800 0.02801 2.14686
A68 1.55231 0.00009 0.00000 0.00074 0.00073 1.55304
A69 1.21336 0.00183 0.00000 0.05099 0.05111 1.26447
A70 2.10026 -0.00019 0.00000 -0.00184 -0.00267 2.09759
A71 2.10125 0.00108 0.00000 -0.00210 -0.00430 2.09695
A72 2.06101 -0.00175 0.00000 -0.01496 -0.01618 2.04483
A73 0.86162 -0.00041 0.00000 -0.00212 -0.00225 0.85937
A74 0.87431 -0.00053 0.00000 -0.00502 -0.00534 0.86897
A75 2.15793 0.00144 0.00000 0.03630 0.03608 2.19400
A76 0.77148 -0.00059 0.00000 -0.00466 -0.00490 0.76658
A77 2.06855 0.00138 0.00000 0.02508 0.02491 2.09346
A78 1.43529 0.00064 0.00000 0.01886 0.01909 1.45438
A79 1.32576 0.00174 0.00000 0.03877 0.03868 1.36444
A80 2.05057 0.00084 0.00000 0.02500 0.02476 2.07534
A81 1.44995 0.00167 0.00000 0.03084 0.03106 1.48101
A82 2.09502 0.00010 0.00000 -0.00385 -0.00540 2.08962
A83 2.11920 0.00076 0.00000 0.00273 0.00139 2.12059
A84 2.06011 -0.00149 0.00000 -0.01174 -0.01348 2.04663
D1 -0.09228 -0.00335 0.00000 -0.06476 -0.06458 -0.15686
D2 -3.08352 0.00209 0.00000 0.04203 0.04207 -3.04145
D3 1.55330 -0.00048 0.00000 -0.00973 -0.00943 1.54387
D4 -3.13798 -0.00066 0.00000 -0.00929 -0.00916 3.13604
D5 0.15396 0.00478 0.00000 0.09750 0.09749 0.25145
D6 -1.49240 0.00220 0.00000 0.04574 0.04599 -1.44641
D7 -2.30221 -0.00146 0.00000 -0.03466 -0.03449 -2.33670
D8 0.98973 0.00398 0.00000 0.07212 0.07217 1.06190
D9 -0.65663 0.00140 0.00000 0.02036 0.02066 -0.63597
D10 -1.99387 -0.00143 0.00000 -0.02580 -0.02634 -2.02021
D11 1.29807 0.00402 0.00000 0.08099 0.08032 1.37839
D12 -0.34829 0.00144 0.00000 0.02923 0.02882 -0.31948
D13 3.01970 -0.00279 0.00000 -0.05717 -0.05701 2.96269
D14 0.09716 0.00187 0.00000 0.04445 0.04434 0.14150
D15 -1.85579 0.00089 0.00000 0.02492 0.02515 -1.83065
D16 -0.21798 -0.00550 0.00000 -0.11291 -0.11281 -0.33080
D17 -3.14052 -0.00084 0.00000 -0.01130 -0.01146 3.13120
D18 1.18971 -0.00182 0.00000 -0.03082 -0.03065 1.15905
D19 -1.17946 -0.00365 0.00000 -0.07453 -0.07438 -1.25384
D20 2.18119 0.00101 0.00000 0.02709 0.02698 2.20816
D21 0.22823 0.00004 0.00000 0.00756 0.00778 0.23601
D22 -1.57632 -0.00331 0.00000 -0.07074 -0.07054 -1.64686
D23 1.78433 0.00135 0.00000 0.03088 0.03081 1.81514
D24 -0.16863 0.00037 0.00000 0.01135 0.01162 -0.15701
D25 -2.40569 -0.00012 0.00000 -0.00321 -0.00309 -2.40878
D26 2.43280 0.00034 0.00000 0.00634 0.00607 2.43886
D27 -2.94494 -0.00069 0.00000 -0.01535 -0.01534 -2.96028
D28 2.99964 0.00060 0.00000 0.01155 0.01146 3.01110
D29 1.55494 0.00106 0.00000 0.02109 0.02062 1.57556
D30 2.46039 0.00003 0.00000 -0.00060 -0.00079 2.45961
D31 -1.88219 0.00048 0.00000 0.01050 0.01070 -1.87149
D32 2.95630 0.00094 0.00000 0.02004 0.01985 2.97616
D33 -2.42143 -0.00009 0.00000 -0.00165 -0.00155 -2.42298
D34 2.44513 -0.00024 0.00000 -0.00058 -0.00067 2.44446
D35 1.38451 0.00035 0.00000 0.00572 0.00579 1.39030
D36 2.09150 -0.00030 0.00000 -0.00629 -0.00612 2.08538
D37 -1.59498 -0.00185 0.00000 -0.02365 -0.02364 -1.61862
D38 -2.65561 -0.00126 0.00000 -0.01735 -0.01718 -2.67279
D39 -1.94861 -0.00191 0.00000 -0.02936 -0.02909 -1.97770
D40 -2.18466 -0.00051 0.00000 0.00272 0.00264 -2.18202
D41 3.03790 0.00008 0.00000 0.00903 0.00910 3.04700
D42 -2.53829 -0.00057 0.00000 -0.00298 -0.00281 -2.54110
D43 -2.66429 -0.00064 0.00000 0.00370 0.00366 -2.66063
D44 2.55827 -0.00005 0.00000 0.01000 0.01012 2.56839
D45 -3.01792 -0.00070 0.00000 -0.00201 -0.00179 -3.01971
D46 -1.47531 0.00002 0.00000 0.00100 0.00092 -1.47440
D47 -2.50650 0.00039 0.00000 0.00402 0.00406 -2.50243
D48 -1.77662 0.00038 0.00000 -0.00633 -0.00650 -1.78311
D49 2.59670 0.00059 0.00000 0.01331 0.01325 2.60995
D50 1.56552 0.00096 0.00000 0.01634 0.01640 1.58191
D51 2.29540 0.00094 0.00000 0.00599 0.00584 2.30123
D52 2.89772 0.00069 0.00000 0.01451 0.01462 2.91234
D53 1.86654 0.00106 0.00000 0.01753 0.01777 1.88431
D54 2.59642 0.00105 0.00000 0.00718 0.00721 2.60363
D55 -2.93067 0.00080 0.00000 0.01661 0.01639 -2.91428
D56 2.32133 0.00116 0.00000 0.01963 0.01953 2.34087
D57 3.05121 0.00115 0.00000 0.00928 0.00897 3.06019
D58 2.59643 0.00108 0.00000 0.00914 0.00922 2.60565
D59 3.05321 0.00110 0.00000 0.01123 0.01089 3.06410
D60 -1.79184 0.00042 0.00000 -0.00445 -0.00460 -1.79644
D61 2.28121 0.00110 0.00000 0.00992 0.00985 2.29106
D62 1.85893 0.00108 0.00000 0.01998 0.02028 1.87921
D63 2.31571 0.00111 0.00000 0.02208 0.02195 2.33766
D64 -2.52934 0.00042 0.00000 0.00639 0.00646 -2.52288
D65 1.54371 0.00111 0.00000 0.02076 0.02091 1.56462
D66 2.89392 0.00075 0.00000 0.01541 0.01552 2.90944
D67 -2.93249 0.00077 0.00000 0.01751 0.01719 -2.91529
D68 -1.49435 0.00009 0.00000 0.00182 0.00170 -1.49264
D69 2.57870 0.00077 0.00000 0.01620 0.01615 2.59485
D70 -2.19637 0.00074 0.00000 0.00987 0.00978 -2.18659
D71 -0.83052 -0.00036 0.00000 0.00621 0.00585 -0.82467
D72 -2.54568 -0.00055 0.00000 -0.00226 -0.00207 -2.54775
D73 -3.01632 -0.00077 0.00000 -0.00469 -0.00429 -3.02061
D74 2.11828 -0.00051 0.00000 -0.01140 -0.01118 2.10710
D75 -1.94359 -0.00196 0.00000 -0.02967 -0.02948 -1.97307
D76 3.04208 -0.00003 0.00000 0.00806 0.00807 3.05015
D77 2.57144 -0.00025 0.00000 0.00564 0.00585 2.57729
D78 1.42285 0.00001 0.00000 -0.00108 -0.00104 1.42181
D79 -2.63902 -0.00145 0.00000 -0.01934 -0.01934 -2.65836
D80 -2.19743 -0.00027 0.00000 0.00643 0.00625 -2.19118
D81 -2.66807 -0.00049 0.00000 0.00400 0.00403 -2.66404
D82 2.46653 -0.00023 0.00000 -0.00271 -0.00286 2.46367
D83 -1.59534 -0.00168 0.00000 -0.02098 -0.02116 -1.61650
D84 1.92652 -0.00058 0.00000 0.00621 0.00612 1.93264
D85 1.11067 -0.00070 0.00000 -0.03623 -0.03587 1.07480
D86 0.24523 0.00000 0.00000 0.00680 0.00708 0.25232
D87 2.15459 0.00114 0.00000 0.02969 0.02961 2.18420
D88 -1.20812 -0.00366 0.00000 -0.07190 -0.07176 -1.27988
D89 -0.15144 0.00036 0.00000 0.00998 0.01032 -0.14112
D90 1.75792 0.00150 0.00000 0.03287 0.03285 1.79077
D91 -1.60479 -0.00330 0.00000 -0.06872 -0.06852 -1.67331
D92 -1.80517 0.00099 0.00000 0.02358 0.02381 -1.78136
D93 0.10419 0.00213 0.00000 0.04647 0.04634 0.15053
D94 3.02467 -0.00267 0.00000 -0.05513 -0.05503 2.96963
D95 1.23203 -0.00190 0.00000 -0.03404 -0.03391 1.19812
D96 3.14138 -0.00077 0.00000 -0.01115 -0.01138 3.13001
D97 -0.22133 -0.00557 0.00000 -0.11274 -0.11275 -0.33407
D98 -0.67516 0.00163 0.00000 0.02272 0.02320 -0.65196
D99 1.03265 0.00344 0.00000 0.06162 0.06168 1.09432
D100 -2.25438 -0.00189 0.00000 -0.04438 -0.04416 -2.29854
D101 -0.36958 0.00172 0.00000 0.03301 0.03262 -0.33696
D102 1.33823 0.00354 0.00000 0.07190 0.07109 1.40932
D103 -1.94879 -0.00179 0.00000 -0.03409 -0.03474 -1.98354
D104 1.48393 0.00002 0.00000 -0.00038 -0.00001 1.48393
D105 -3.09144 0.00183 0.00000 0.03851 0.03847 -3.05297
D106 -0.09528 -0.00350 0.00000 -0.06748 -0.06737 -0.16265
D107 -1.55364 0.00288 0.00000 0.05686 0.05725 -1.49639
D108 0.15417 0.00469 0.00000 0.09575 0.09572 0.24989
D109 -3.13285 -0.00064 0.00000 -0.01024 -0.01011 3.14022
Item Value Threshold Converged?
Maximum Force 0.005641 0.000450 NO
RMS Force 0.001678 0.000300 NO
Maximum Displacement 0.097370 0.001800 NO
RMS Displacement 0.012651 0.001200 NO
Predicted change in Energy=-9.873137D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.832950 1.599499 -0.418584
2 1 0 -3.904503 1.670730 -0.398727
3 6 0 -2.080805 2.750304 -0.304433
4 1 0 -2.534408 3.721955 -0.339348
5 1 0 -1.017199 2.705840 -0.414617
6 6 0 -2.231480 0.354581 -0.378049
7 1 0 -1.183905 0.257206 -0.560619
8 1 0 -2.828559 -0.533732 -0.458356
9 6 0 -1.094595 1.490301 1.789374
10 1 0 -0.026203 1.579747 1.721446
11 6 0 -1.684607 0.246573 1.665359
12 1 0 -1.077743 -0.638742 1.640995
13 1 0 -2.722495 0.120564 1.886047
14 6 0 -1.862741 2.635217 1.808123
15 1 0 -2.920417 2.562519 1.957443
16 1 0 -1.418629 3.606311 1.905010
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.074101 0.000000
3 C 1.379532 2.121379 0.000000
4 H 2.144814 2.467430 1.072884 0.000000
5 H 2.126255 3.067284 1.070222 1.827588 0.000000
6 C 1.383195 2.128775 2.401585 3.381194 2.646552
7 H 2.131026 3.070165 2.661879 3.725225 2.458641
8 H 2.133606 2.453745 3.371606 4.267501 3.711842
9 C 2.812273 3.565939 2.635193 3.403645 2.518155
10 H 3.529582 4.420931 3.113805 3.889347 2.610159
11 C 2.737137 3.349122 3.210253 4.101133 3.289336
12 H 3.511743 4.181471 4.034409 5.005928 3.926250
13 H 2.740578 3.003390 3.482169 4.237661 3.858075
14 C 2.640500 3.157406 2.126896 2.498753 2.379181
15 H 2.565261 2.704672 2.419978 2.601643 3.044578
16 H 3.380339 3.902980 2.460257 2.509080 2.520450
6 7 8 9 10
6 C 0.000000
7 H 1.067814 0.000000
8 H 1.073337 1.827820 0.000000
9 C 2.698164 2.655365 3.486492 0.000000
10 H 3.282096 2.880488 4.131771 1.074280 0.000000
11 C 2.118077 2.281620 2.535284 1.382155 2.128568
12 H 2.528703 2.379306 2.735627 2.134274 2.456400
13 H 2.328516 2.893458 2.436304 2.129690 3.070227
14 C 3.180663 3.424426 4.013972 1.378852 2.120001
15 H 3.286967 3.830219 3.928269 2.124035 3.065618
16 H 4.055470 4.165444 4.971253 2.143798 2.465666
11 12 13 14 15
11 C 0.000000
12 H 1.073620 0.000000
13 H 1.068547 1.828060 0.000000
14 C 2.399528 3.370900 2.658708 0.000000
15 H 2.641240 3.707245 2.451003 1.070636 0.000000
16 H 3.378760 4.266894 3.721674 1.072215 1.829650
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 1.376175 0.131962 0.297129
2 1 0 1.833085 0.112772 1.269013
3 6 0 1.138550 -1.059003 -0.357275
4 1 0 1.524605 -1.988827 0.013493
5 1 0 0.769570 -1.051582 -1.361851
6 6 0 0.876504 1.322925 -0.198014
7 1 0 0.569980 1.394740 -1.218363
8 1 0 1.060128 2.241841 0.325367
9 6 0 -1.350825 -0.196039 -0.306829
10 1 0 -1.737417 -0.327581 -1.300469
11 6 0 -1.189706 1.079923 0.199448
12 1 0 -1.575245 1.926188 -0.337074
13 1 0 -0.957764 1.221919 1.232807
14 6 0 -0.848119 -1.289288 0.366466
15 1 0 -0.535601 -1.187625 1.385416
16 1 0 -0.966816 -2.284721 -0.013889
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6035147 3.9715878 2.4800225
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.8556382142 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.605244802 A.U. after 14 cycles
Convg = 0.4339D-08 -V/T = 2.0014
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 0.004823287 -0.002458558 -0.027909428
2 1 -0.000373225 -0.000280082 0.001503335
3 6 -0.005373877 -0.003297159 0.021793382
4 1 0.000388649 0.000257482 -0.004681872
5 1 -0.001295183 0.003439833 -0.011763654
6 6 0.000846864 0.003702102 0.015277505
7 1 -0.001282558 -0.001714827 -0.015637227
8 1 0.002037824 -0.001137415 -0.002362088
9 6 -0.003680988 -0.003762913 0.031043838
10 1 0.000359736 -0.000404298 -0.001057274
11 6 -0.002112809 0.006675045 -0.015347598
12 1 -0.001946187 -0.001017826 0.002179804
13 1 0.001337772 -0.002673973 0.012557412
14 6 0.005149075 -0.000106208 -0.021899443
15 1 0.001328902 0.002625089 0.009866331
16 1 -0.000207282 0.000153708 0.006436978
-------------------------------------------------------------------
Cartesian Forces: Max 0.031043838 RMS 0.009258598
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.004470147 RMS 0.001209422
Search for a saddle point.
Step number 4 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Update second derivatives using D2CorX and points 3 4
ITU= 0 0 0 0
Eigenvalues --- -0.02599 0.00289 0.00638 0.00717 0.00836
Eigenvalues --- 0.00885 0.00950 0.01008 0.01159 0.01187
Eigenvalues --- 0.01235 0.01276 0.01306 0.01321 0.01444
Eigenvalues --- 0.01493 0.01708 0.01731 0.02013 0.02144
Eigenvalues --- 0.03022 0.03240 0.03613 0.04282 0.05525
Eigenvalues --- 0.06146 0.06449 0.08149 0.17334 0.22110
Eigenvalues --- 0.24459 0.26179 0.26996 0.28099 0.28635
Eigenvalues --- 0.28782 0.30965 0.31225 0.32562 0.33442
Eigenvalues --- 0.40417 0.40463
Eigenvectors required to have negative eigenvalues:
R12 R21 R22 R26 R15
1 0.30392 -0.28612 -0.21057 -0.20524 0.19371
R14 R13 D88 D109 D19
1 0.16995 0.13523 -0.13301 0.13018 -0.12958
RFO step: Lambda0=6.178970324D-06 Lambda=-1.29214644D-02.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.655
Iteration 1 RMS(Cart)= 0.01277222 RMS(Int)= 0.00053812
Iteration 2 RMS(Cart)= 0.00026930 RMS(Int)= 0.00044914
Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00044914
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02976 0.00038 0.00000 0.00092 0.00092 2.03068
R2 2.60694 -0.00086 0.00000 0.00275 0.00301 2.60994
R3 2.61386 -0.00153 0.00000 0.00088 0.00079 2.61465
R4 5.31443 0.00189 0.00000 0.04800 0.04791 5.36233
R5 5.17244 -0.00071 0.00000 -0.01487 -0.01521 5.15723
R6 5.17894 0.00280 0.00000 0.07325 0.07343 5.25237
R7 4.98982 0.00071 0.00000 0.01485 0.01455 5.00437
R8 4.84764 0.00338 0.00000 0.09042 0.09046 4.93810
R9 2.02746 0.00008 0.00000 0.00146 0.00171 2.02917
R10 2.02243 -0.00022 0.00000 0.00200 0.00271 2.02514
R11 4.97979 0.00034 0.00000 0.01046 0.00999 4.98979
R12 4.01925 -0.00160 0.00000 -0.05870 -0.05865 3.96060
R13 4.57310 -0.00005 0.00000 -0.00166 -0.00163 4.57146
R14 4.64921 0.00118 0.00000 0.01581 0.01554 4.66475
R15 4.72196 0.00035 0.00000 -0.00839 -0.00850 4.71346
R16 4.75862 0.00386 0.00000 0.10457 0.10467 4.86329
R17 4.49600 0.00063 0.00000 0.01902 0.01889 4.51489
R18 2.01788 -0.00069 0.00000 0.00251 0.00359 2.02146
R19 2.02831 0.00005 0.00000 0.00176 0.00190 2.03022
R20 5.09879 0.00041 0.00000 0.00947 0.00904 5.10783
R21 4.00259 -0.00072 0.00000 -0.04683 -0.04679 3.95579
R22 4.77856 -0.00025 0.00000 -0.03008 -0.03012 4.74844
R23 4.40026 0.00229 0.00000 0.05344 0.05334 4.45360
R24 5.01791 0.00447 0.00000 0.11588 0.11601 5.13392
R25 4.31164 0.00294 0.00000 0.07468 0.07452 4.38616
R26 4.79099 0.00006 0.00000 -0.02714 -0.02710 4.76389
R27 2.03009 0.00039 0.00000 0.00091 0.00091 2.03100
R28 2.61189 -0.00166 0.00000 0.00124 0.00122 2.61311
R29 2.60565 -0.00101 0.00000 0.00299 0.00324 2.60889
R30 2.02885 -0.00001 0.00000 0.00151 0.00171 2.03056
R31 2.01926 -0.00049 0.00000 0.00224 0.00299 2.02225
R32 2.02321 -0.00008 0.00000 0.00185 0.00231 2.02552
R33 2.02619 -0.00002 0.00000 0.00172 0.00210 2.02829
A1 2.07953 -0.00018 0.00000 -0.00417 -0.00451 2.07502
A2 2.08628 -0.00001 0.00000 -0.00224 -0.00248 2.08380
A3 2.22022 -0.00077 0.00000 -0.01936 -0.01947 2.20074
A4 2.02334 -0.00046 0.00000 -0.01667 -0.01680 2.00653
A5 1.63128 -0.00028 0.00000 -0.01524 -0.01509 1.61619
A6 1.90177 -0.00011 0.00000 -0.00488 -0.00491 1.89685
A7 1.49469 0.00002 0.00000 -0.00235 -0.00223 1.49246
A8 2.10749 -0.00009 0.00000 -0.00131 -0.00225 2.10524
A9 1.69168 -0.00085 0.00000 -0.01356 -0.01387 1.67781
A10 1.93758 -0.00130 0.00000 -0.02765 -0.02802 1.90955
A11 1.74015 -0.00069 0.00000 -0.01464 -0.01481 1.72534
A12 1.90240 -0.00073 0.00000 -0.01678 -0.01704 1.88536
A13 0.78683 -0.00069 0.00000 -0.00997 -0.01021 0.77663
A14 0.80717 -0.00064 0.00000 -0.01108 -0.01124 0.79593
A15 0.92439 -0.00051 0.00000 0.00074 0.00052 0.92492
A16 1.04103 -0.00060 0.00000 -0.00444 -0.00476 1.03627
A17 1.03295 -0.00060 0.00000 -0.00539 -0.00555 1.02741
A18 0.95827 -0.00061 0.00000 -0.00905 -0.00914 0.94913
A19 2.12032 0.00014 0.00000 -0.00419 -0.00527 2.11505
A20 2.09286 0.00010 0.00000 -0.00537 -0.00748 2.08538
A21 2.10750 0.00106 0.00000 0.02880 0.02855 2.13605
A22 2.04255 -0.00111 0.00000 -0.01424 -0.01616 2.02640
A23 2.23586 0.00071 0.00000 0.02527 0.02510 2.26097
A24 1.52479 0.00076 0.00000 0.01562 0.01585 1.54064
A25 1.39785 0.00096 0.00000 0.02966 0.02965 1.42750
A26 2.02396 0.00123 0.00000 0.04041 0.04024 2.06420
A27 1.40953 0.00094 0.00000 0.02903 0.02944 1.43897
A28 0.86334 -0.00028 0.00000 -0.00144 -0.00170 0.86164
A29 0.86595 -0.00028 0.00000 -0.00247 -0.00264 0.86331
A30 0.76843 -0.00038 0.00000 -0.00418 -0.00451 0.76392
A31 2.09863 0.00023 0.00000 -0.00562 -0.00774 2.09089
A32 2.09531 -0.00007 0.00000 -0.00331 -0.00386 2.09146
A33 2.18383 0.00049 0.00000 0.01614 0.01610 2.19992
A34 2.04595 -0.00108 0.00000 -0.01706 -0.01824 2.02771
A35 1.21652 0.00186 0.00000 0.05841 0.05874 1.27526
A36 1.94331 0.00160 0.00000 0.05683 0.05679 2.00009
A37 2.26902 -0.00006 0.00000 0.00661 0.00643 2.27545
A38 1.55924 0.00015 0.00000 0.00152 0.00158 1.56082
A39 1.44272 0.00052 0.00000 0.01304 0.01310 1.45582
A40 0.83889 -0.00039 0.00000 0.00065 0.00051 0.83939
A41 0.86332 -0.00057 0.00000 -0.00525 -0.00559 0.85774
A42 0.76753 -0.00050 0.00000 -0.00357 -0.00386 0.76367
A43 0.81357 -0.00063 0.00000 -0.01208 -0.01229 0.80128
A44 0.79878 -0.00084 0.00000 -0.01324 -0.01345 0.78533
A45 2.16744 -0.00051 0.00000 -0.01025 -0.01041 2.15703
A46 0.93392 -0.00056 0.00000 -0.00166 -0.00181 0.93211
A47 1.05443 -0.00081 0.00000 -0.01048 -0.01062 1.04380
A48 1.85682 0.00010 0.00000 0.00388 0.00374 1.86056
A49 1.77135 -0.00109 0.00000 -0.02481 -0.02487 1.74648
A50 1.06221 -0.00073 0.00000 -0.00968 -0.00995 1.05226
A51 0.98916 -0.00087 0.00000 -0.01728 -0.01725 0.97191
A52 1.44436 0.00024 0.00000 0.00648 0.00658 1.45094
A53 1.94868 -0.00123 0.00000 -0.03028 -0.03046 1.91822
A54 1.98592 -0.00036 0.00000 -0.01114 -0.01134 1.97457
A55 1.69683 -0.00070 0.00000 -0.01257 -0.01277 1.68406
A56 1.58695 -0.00008 0.00000 -0.00880 -0.00853 1.57842
A57 1.95939 -0.00135 0.00000 -0.03017 -0.03056 1.92883
A58 2.08724 -0.00002 0.00000 -0.00303 -0.00330 2.08394
A59 2.07803 -0.00026 0.00000 -0.00428 -0.00451 2.07352
A60 2.10667 -0.00002 0.00000 -0.00100 -0.00206 2.10460
A61 0.85922 -0.00047 0.00000 -0.00289 -0.00339 0.85583
A62 0.82992 -0.00024 0.00000 0.00317 0.00308 0.83300
A63 2.24908 -0.00002 0.00000 0.00838 0.00822 2.25731
A64 0.77162 -0.00059 0.00000 -0.00478 -0.00513 0.76649
A65 1.42797 0.00044 0.00000 0.01200 0.01227 1.44024
A66 1.99896 0.00116 0.00000 0.04549 0.04521 2.04417
A67 2.14686 0.00102 0.00000 0.02711 0.02712 2.17398
A68 1.55304 0.00001 0.00000 0.00013 0.00015 1.55318
A69 1.26447 0.00154 0.00000 0.04895 0.04906 1.31353
A70 2.09759 -0.00014 0.00000 -0.00458 -0.00531 2.09228
A71 2.09695 0.00031 0.00000 -0.00489 -0.00685 2.09010
A72 2.04483 -0.00112 0.00000 -0.01654 -0.01764 2.02719
A73 0.85937 -0.00023 0.00000 -0.00112 -0.00126 0.85811
A74 0.86897 -0.00033 0.00000 -0.00369 -0.00401 0.86496
A75 2.19400 0.00117 0.00000 0.03754 0.03739 2.23139
A76 0.76658 -0.00038 0.00000 -0.00341 -0.00372 0.76286
A77 2.09346 0.00104 0.00000 0.02899 0.02879 2.12224
A78 1.45438 0.00058 0.00000 0.01843 0.01869 1.47307
A79 1.36444 0.00135 0.00000 0.04052 0.04051 1.40494
A80 2.07534 0.00075 0.00000 0.02802 0.02773 2.10306
A81 1.48101 0.00120 0.00000 0.02816 0.02856 1.50957
A82 2.08962 -0.00006 0.00000 -0.00502 -0.00672 2.08291
A83 2.12059 0.00025 0.00000 -0.00384 -0.00528 2.11531
A84 2.04663 -0.00103 0.00000 -0.01449 -0.01648 2.03015
D1 -0.15686 -0.00252 0.00000 -0.06715 -0.06686 -0.22372
D2 -3.04145 0.00164 0.00000 0.04430 0.04424 -2.99721
D3 1.54387 -0.00038 0.00000 -0.00977 -0.00948 1.53439
D4 3.13604 -0.00045 0.00000 -0.00825 -0.00804 3.12800
D5 0.25145 0.00371 0.00000 0.10319 0.10306 0.35451
D6 -1.44641 0.00169 0.00000 0.04913 0.04934 -1.39707
D7 -2.33670 -0.00120 0.00000 -0.03347 -0.03316 -2.36986
D8 1.06190 0.00296 0.00000 0.07798 0.07793 1.13983
D9 -0.63597 0.00094 0.00000 0.02391 0.02422 -0.61175
D10 -2.02021 -0.00115 0.00000 -0.02599 -0.02634 -2.04655
D11 1.37839 0.00301 0.00000 0.08545 0.08475 1.46314
D12 -0.31948 0.00099 0.00000 0.03139 0.03104 -0.28844
D13 2.96269 -0.00203 0.00000 -0.05191 -0.05169 2.91099
D14 0.14150 0.00147 0.00000 0.04463 0.04449 0.18599
D15 -1.83065 0.00086 0.00000 0.03069 0.03093 -1.79972
D16 -0.33080 -0.00413 0.00000 -0.11120 -0.11098 -0.44178
D17 3.13120 -0.00063 0.00000 -0.01466 -0.01479 3.11641
D18 1.15905 -0.00124 0.00000 -0.02860 -0.02835 1.13070
D19 -1.25384 -0.00268 0.00000 -0.06994 -0.06976 -1.32359
D20 2.20816 0.00082 0.00000 0.02660 0.02643 2.23459
D21 0.23601 0.00021 0.00000 0.01266 0.01287 0.24888
D22 -1.64686 -0.00245 0.00000 -0.06584 -0.06558 -1.71245
D23 1.81514 0.00105 0.00000 0.03070 0.03060 1.84574
D24 -0.15701 0.00044 0.00000 0.01676 0.01704 -0.13997
D25 -2.40878 -0.00004 0.00000 -0.00356 -0.00338 -2.41216
D26 2.43886 0.00014 0.00000 0.00323 0.00300 2.44187
D27 -2.96028 -0.00052 0.00000 -0.01956 -0.01949 -2.97976
D28 3.01110 0.00038 0.00000 0.01242 0.01236 3.02347
D29 1.57556 0.00056 0.00000 0.01921 0.01875 1.59431
D30 2.45961 -0.00010 0.00000 -0.00358 -0.00375 2.45586
D31 -1.87149 0.00047 0.00000 0.01511 0.01533 -1.85616
D32 2.97616 0.00065 0.00000 0.02190 0.02171 2.99786
D33 -2.42298 -0.00001 0.00000 -0.00089 -0.00078 -2.42377
D34 2.44446 -0.00018 0.00000 -0.00031 -0.00046 2.44400
D35 1.39030 0.00029 0.00000 0.00643 0.00648 1.39678
D36 2.08538 -0.00021 0.00000 -0.00582 -0.00567 2.07971
D37 -1.61862 -0.00124 0.00000 -0.02365 -0.02364 -1.64227
D38 -2.67279 -0.00076 0.00000 -0.01691 -0.01670 -2.68949
D39 -1.97770 -0.00126 0.00000 -0.02916 -0.02885 -2.00655
D40 -2.18202 -0.00021 0.00000 0.00547 0.00529 -2.17673
D41 3.04700 0.00026 0.00000 0.01220 0.01223 3.05923
D42 -2.54110 -0.00024 0.00000 -0.00004 0.00008 -2.54102
D43 -2.66063 -0.00023 0.00000 0.00692 0.00683 -2.65380
D44 2.56839 0.00024 0.00000 0.01366 0.01377 2.58216
D45 -3.01971 -0.00026 0.00000 0.00141 0.00162 -3.01809
D46 -1.47440 0.00002 0.00000 0.00135 0.00122 -1.47318
D47 -2.50243 0.00029 0.00000 0.00377 0.00385 -2.49858
D48 -1.78311 0.00006 0.00000 -0.01412 -0.01434 -1.79745
D49 2.60995 0.00045 0.00000 0.01422 0.01419 2.62414
D50 1.58191 0.00072 0.00000 0.01665 0.01682 1.59874
D51 2.30123 0.00049 0.00000 -0.00125 -0.00137 2.29987
D52 2.91234 0.00058 0.00000 0.01890 0.01894 2.93129
D53 1.88431 0.00084 0.00000 0.02133 0.02158 1.90588
D54 2.60363 0.00061 0.00000 0.00343 0.00339 2.60701
D55 -2.91428 0.00056 0.00000 0.01937 0.01914 -2.89514
D56 2.34087 0.00082 0.00000 0.02179 0.02177 2.36264
D57 3.06019 0.00059 0.00000 0.00389 0.00358 3.06377
D58 2.60565 0.00065 0.00000 0.00530 0.00532 2.61097
D59 3.06410 0.00057 0.00000 0.00572 0.00536 3.06946
D60 -1.79644 0.00010 0.00000 -0.01134 -0.01153 -1.80796
D61 2.29106 0.00063 0.00000 0.00296 0.00294 2.29401
D62 1.87921 0.00089 0.00000 0.02392 0.02422 1.90342
D63 2.33766 0.00080 0.00000 0.02435 0.02426 2.36191
D64 -2.52288 0.00033 0.00000 0.00729 0.00737 -2.51551
D65 1.56462 0.00087 0.00000 0.02158 0.02184 1.58646
D66 2.90944 0.00062 0.00000 0.01996 0.01999 2.92943
D67 -2.91529 0.00054 0.00000 0.02039 0.02003 -2.89526
D68 -1.49264 0.00007 0.00000 0.00333 0.00315 -1.48950
D69 2.59485 0.00061 0.00000 0.01762 0.01762 2.61247
D70 -2.18659 0.00052 0.00000 0.01319 0.01308 -2.17352
D71 -0.82467 -0.00012 0.00000 0.00576 0.00547 -0.81920
D72 -2.54775 -0.00022 0.00000 0.00082 0.00094 -2.54681
D73 -3.02061 -0.00030 0.00000 -0.00085 -0.00045 -3.02106
D74 2.10710 -0.00038 0.00000 -0.01155 -0.01134 2.09576
D75 -1.97307 -0.00131 0.00000 -0.03003 -0.02981 -2.00288
D76 3.05015 0.00018 0.00000 0.01120 0.01116 3.06131
D77 2.57729 0.00010 0.00000 0.00954 0.00977 2.58706
D78 1.42181 0.00002 0.00000 -0.00116 -0.00112 1.42070
D79 -2.65836 -0.00092 0.00000 -0.01965 -0.01959 -2.67795
D80 -2.19118 -0.00005 0.00000 0.00867 0.00842 -2.18276
D81 -2.66404 -0.00013 0.00000 0.00700 0.00703 -2.65701
D82 2.46367 -0.00021 0.00000 -0.00370 -0.00386 2.45981
D83 -1.61650 -0.00114 0.00000 -0.02219 -0.02233 -1.63884
D84 1.93264 -0.00021 0.00000 0.00749 0.00737 1.94001
D85 1.07480 -0.00075 0.00000 -0.03612 -0.03581 1.03899
D86 0.25232 0.00016 0.00000 0.01093 0.01118 0.26349
D87 2.18420 0.00093 0.00000 0.03045 0.03026 2.21447
D88 -1.27988 -0.00264 0.00000 -0.06548 -0.06531 -1.34519
D89 -0.14112 0.00040 0.00000 0.01444 0.01477 -0.12635
D90 1.79077 0.00117 0.00000 0.03396 0.03386 1.82463
D91 -1.67331 -0.00239 0.00000 -0.06197 -0.06172 -1.73503
D92 -1.78136 0.00085 0.00000 0.02586 0.02611 -1.75526
D93 0.15053 0.00162 0.00000 0.04538 0.04519 0.19572
D94 2.96963 -0.00194 0.00000 -0.05055 -0.05039 2.91925
D95 1.19812 -0.00137 0.00000 -0.03395 -0.03373 1.16439
D96 3.13001 -0.00060 0.00000 -0.01444 -0.01465 3.11536
D97 -0.33407 -0.00417 0.00000 -0.11036 -0.11022 -0.44430
D98 -0.65196 0.00111 0.00000 0.02654 0.02706 -0.62490
D99 1.09432 0.00256 0.00000 0.06757 0.06761 1.16193
D100 -2.29854 -0.00154 0.00000 -0.04398 -0.04358 -2.34212
D101 -0.33696 0.00118 0.00000 0.03529 0.03496 -0.30201
D102 1.40932 0.00263 0.00000 0.07632 0.07551 1.48483
D103 -1.98354 -0.00147 0.00000 -0.03523 -0.03568 -2.01922
D104 1.48393 0.00001 0.00000 0.00119 0.00158 1.48551
D105 -3.05297 0.00146 0.00000 0.04222 0.04213 -3.01084
D106 -0.16265 -0.00263 0.00000 -0.06933 -0.06906 -0.23170
D107 -1.49639 0.00220 0.00000 0.06059 0.06096 -1.43544
D108 0.24989 0.00365 0.00000 0.10161 0.10151 0.35140
D109 3.14022 -0.00044 0.00000 -0.00994 -0.00968 3.13053
Item Value Threshold Converged?
Maximum Force 0.004470 0.000450 NO
RMS Force 0.001209 0.000300 NO
Maximum Displacement 0.092392 0.001800 NO
RMS Displacement 0.012791 0.001200 NO
Predicted change in Energy=-7.200840D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.828593 1.593732 -0.435832
2 1 0 -3.900899 1.657443 -0.406803
3 6 0 -2.087215 2.749472 -0.287088
4 1 0 -2.548113 3.717395 -0.348126
5 1 0 -1.027873 2.720745 -0.446517
6 6 0 -2.220047 0.352826 -0.370968
7 1 0 -1.181700 0.256822 -0.609510
8 1 0 -2.812405 -0.538491 -0.465201
9 6 0 -1.098869 1.487421 1.811135
10 1 0 -0.029365 1.568449 1.742545
11 6 0 -1.697474 0.250911 1.653507
12 1 0 -1.094580 -0.638502 1.645112
13 1 0 -2.725944 0.121029 1.919137
14 6 0 -1.855926 2.641763 1.793184
15 1 0 -2.909353 2.581990 1.981867
16 1 0 -1.402884 3.605870 1.924623
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.074590 0.000000
3 C 1.381123 2.120451 0.000000
4 H 2.143899 2.465132 1.073791 0.000000
5 H 2.124350 3.063734 1.071657 1.820473 0.000000
6 C 1.383612 2.128044 2.401789 3.380602 2.652173
7 H 2.128321 3.065432 2.671558 3.729742 2.474095
8 H 2.132487 2.451602 3.371695 4.265691 3.715847
9 C 2.837623 3.577643 2.640482 3.425712 2.573543
10 H 3.547061 4.429040 3.122335 3.915733 2.667733
11 C 2.729091 3.328407 3.187573 4.092265 3.310370
12 H 3.509986 4.166191 4.024562 5.005956 3.957765
13 H 2.779436 3.025075 3.490575 4.255108 3.903624
14 C 2.648199 3.160813 2.095859 2.494256 2.389178
15 H 2.613129 2.746579 2.419115 2.616964 3.075104
16 H 3.413662 3.933446 2.468480 2.547425 2.558590
6 7 8 9 10
6 C 0.000000
7 H 1.069712 0.000000
8 H 1.074344 1.820041 0.000000
9 C 2.702946 2.716755 3.496030 0.000000
10 H 3.277768 2.929233 4.130211 1.074760 0.000000
11 C 2.093315 2.321057 2.520942 1.382798 2.127539
12 H 2.512765 2.427451 2.722929 2.132400 2.452511
13 H 2.356744 2.966005 2.475380 2.127455 3.065575
14 C 3.171020 3.451878 4.016113 1.380567 2.119173
15 H 3.313630 3.886699 3.966729 2.122518 3.062494
16 H 4.064454 4.205577 4.987357 2.143159 2.463898
11 12 13 14 15
11 C 0.000000
12 H 1.074526 0.000000
13 H 1.070131 1.820254 0.000000
14 C 2.400165 3.370714 2.669624 0.000000
15 H 2.647716 3.711923 2.468582 1.071859 0.000000
16 H 3.378763 4.264725 3.727551 1.073325 1.822376
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 1.393077 0.063766 0.292080
2 1 0 1.835107 0.024929 1.270775
3 6 0 1.067964 -1.120037 -0.340701
4 1 0 1.427142 -2.063263 0.025828
5 1 0 0.752208 -1.101359 -1.364613
6 6 0 0.937004 1.274020 -0.199516
7 1 0 0.693783 1.368746 -1.236895
8 1 0 1.178240 2.185270 0.315889
9 6 0 -1.375911 -0.121053 -0.300078
10 1 0 -1.765386 -0.221636 -1.296724
11 6 0 -1.113093 1.140300 0.201965
12 1 0 -1.462479 2.009450 -0.324451
13 1 0 -0.923202 1.266808 1.247487
14 6 0 -0.907532 -1.246596 0.347794
15 1 0 -0.630256 -1.180688 1.381068
16 1 0 -1.114215 -2.230654 -0.027623
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6078285 3.9771842 2.4762232
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.7799426005 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.612373529 A.U. after 13 cycles
Convg = 0.1817D-08 -V/T = 2.0015
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 0.002488871 -0.001449527 -0.018820620
2 1 -0.000199905 -0.000411359 0.001302840
3 6 -0.002547368 -0.001535582 0.015080371
4 1 -0.000086460 -0.000183341 -0.002739646
5 1 -0.001425360 0.002768603 -0.007958793
6 6 0.001900168 0.001748198 0.010409701
7 1 -0.001139030 -0.001222727 -0.010188062
8 1 0.001513571 -0.000585667 -0.001377024
9 6 -0.001934257 -0.002455544 0.020857466
10 1 0.000184367 -0.000470333 -0.000792559
11 6 -0.002261981 0.003546594 -0.010429502
12 1 -0.001504016 -0.000531068 0.001381668
13 1 0.000945625 -0.001834842 0.007988052
14 6 0.002682240 0.000615850 -0.015258867
15 1 0.001267520 0.002241212 0.006667297
16 1 0.000116016 -0.000240466 0.003877676
-------------------------------------------------------------------
Cartesian Forces: Max 0.020857466 RMS 0.006222764
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.003031681 RMS 0.000805281
Search for a saddle point.
Step number 5 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Update second derivatives using D2CorX and points 4 5
ITU= 0 0 0 0 0
Eigenvalues --- -0.02586 0.00286 0.00641 0.00748 0.00840
Eigenvalues --- 0.00896 0.00935 0.01006 0.01155 0.01185
Eigenvalues --- 0.01230 0.01279 0.01315 0.01331 0.01446
Eigenvalues --- 0.01496 0.01702 0.01725 0.02007 0.02138
Eigenvalues --- 0.03012 0.03228 0.03600 0.04265 0.05457
Eigenvalues --- 0.06084 0.06363 0.08054 0.17242 0.22052
Eigenvalues --- 0.24342 0.26141 0.26858 0.27987 0.28459
Eigenvalues --- 0.28614 0.30932 0.31153 0.32455 0.33379
Eigenvalues --- 0.40417 0.40461
Eigenvectors required to have negative eigenvalues:
R12 R21 R22 R26 R15
1 0.30761 -0.28658 -0.21015 -0.20472 0.19500
R14 R13 D88 D109 D106
1 0.17076 0.13654 -0.12954 0.12883 0.12800
RFO step: Lambda0=6.677341571D-06 Lambda=-7.64424221D-03.
Linear search not attempted -- option 19 set.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.755
Iteration 1 RMS(Cart)= 0.01382570 RMS(Int)= 0.00055744
Iteration 2 RMS(Cart)= 0.00027400 RMS(Int)= 0.00045089
Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00045089
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03068 0.00021 0.00000 0.00078 0.00078 2.03146
R2 2.60994 -0.00007 0.00000 0.00530 0.00565 2.61559
R3 2.61465 -0.00042 0.00000 0.00459 0.00459 2.61924
R4 5.36233 0.00132 0.00000 0.04347 0.04346 5.40579
R5 5.15723 -0.00030 0.00000 -0.02158 -0.02183 5.13540
R6 5.25237 0.00191 0.00000 0.06053 0.06071 5.31309
R7 5.00437 0.00049 0.00000 0.01118 0.01070 5.01507
R8 4.93810 0.00237 0.00000 0.09399 0.09396 5.03206
R9 2.02917 0.00007 0.00000 0.00152 0.00176 2.03093
R10 2.02514 -0.00023 0.00000 0.00245 0.00326 2.02840
R11 4.98979 0.00031 0.00000 0.01140 0.01076 5.00055
R12 3.96060 -0.00130 0.00000 -0.06471 -0.06479 3.89581
R13 4.57146 -0.00009 0.00000 -0.00871 -0.00873 4.56273
R14 4.66475 0.00047 0.00000 0.00275 0.00261 4.66736
R15 4.71346 -0.00007 0.00000 -0.01982 -0.01978 4.69368
R16 4.86329 0.00277 0.00000 0.11524 0.11524 4.97854
R17 4.51489 0.00036 0.00000 0.01313 0.01294 4.52783
R18 2.02146 -0.00048 0.00000 0.00367 0.00479 2.02625
R19 2.03022 0.00003 0.00000 0.00159 0.00171 2.03192
R20 5.10783 0.00036 0.00000 0.00087 0.00048 5.10831
R21 3.95579 -0.00068 0.00000 -0.05504 -0.05501 3.90078
R22 4.74844 -0.00041 0.00000 -0.03941 -0.03934 4.70910
R23 4.45360 0.00141 0.00000 0.04294 0.04279 4.49639
R24 5.13392 0.00303 0.00000 0.10622 0.10638 5.24030
R25 4.38616 0.00187 0.00000 0.06825 0.06795 4.45411
R26 4.76389 -0.00026 0.00000 -0.04047 -0.04037 4.72352
R27 2.03100 0.00020 0.00000 0.00073 0.00073 2.03173
R28 2.61311 -0.00050 0.00000 0.00506 0.00512 2.61823
R29 2.60889 -0.00015 0.00000 0.00568 0.00604 2.61493
R30 2.03056 -0.00003 0.00000 0.00136 0.00152 2.03208
R31 2.02225 -0.00026 0.00000 0.00310 0.00380 2.02606
R32 2.02552 -0.00008 0.00000 0.00225 0.00279 2.02831
R33 2.02829 0.00000 0.00000 0.00194 0.00231 2.03060
A1 2.07502 -0.00013 0.00000 -0.00417 -0.00451 2.07051
A2 2.08380 -0.00004 0.00000 -0.00438 -0.00475 2.07905
A3 2.20074 -0.00053 0.00000 -0.02305 -0.02322 2.17753
A4 2.00653 -0.00039 0.00000 -0.02354 -0.02368 1.98286
A5 1.61619 -0.00026 0.00000 -0.02221 -0.02210 1.59409
A6 1.89685 -0.00012 0.00000 -0.00540 -0.00543 1.89143
A7 1.49246 -0.00001 0.00000 -0.00319 -0.00299 1.48947
A8 2.10524 -0.00010 0.00000 -0.00290 -0.00393 2.10131
A9 1.67781 -0.00048 0.00000 -0.01064 -0.01108 1.66673
A10 1.90955 -0.00080 0.00000 -0.02469 -0.02515 1.88441
A11 1.72534 -0.00039 0.00000 -0.01552 -0.01573 1.70961
A12 1.88536 -0.00042 0.00000 -0.01467 -0.01505 1.87031
A13 0.77663 -0.00038 0.00000 -0.00793 -0.00814 0.76848
A14 0.79593 -0.00036 0.00000 -0.01014 -0.01028 0.78565
A15 0.92492 -0.00015 0.00000 0.00256 0.00235 0.92727
A16 1.03627 -0.00025 0.00000 -0.00195 -0.00225 1.03402
A17 1.02741 -0.00024 0.00000 -0.00172 -0.00190 1.02551
A18 0.94913 -0.00024 0.00000 -0.00417 -0.00430 0.94483
A19 2.11505 -0.00004 0.00000 -0.00905 -0.00986 2.10519
A20 2.08538 -0.00009 0.00000 -0.00661 -0.00861 2.07677
A21 2.13605 0.00072 0.00000 0.03074 0.03034 2.16639
A22 2.02640 -0.00071 0.00000 -0.01733 -0.01928 2.00711
A23 2.26097 0.00054 0.00000 0.02275 0.02254 2.28351
A24 1.54064 0.00043 0.00000 0.00743 0.00780 1.54844
A25 1.42750 0.00066 0.00000 0.02993 0.02993 1.45743
A26 2.06420 0.00093 0.00000 0.04143 0.04110 2.10529
A27 1.43897 0.00071 0.00000 0.02445 0.02494 1.46391
A28 0.86164 -0.00012 0.00000 -0.00051 -0.00071 0.86093
A29 0.86331 -0.00010 0.00000 -0.00227 -0.00237 0.86094
A30 0.76392 -0.00022 0.00000 -0.00327 -0.00364 0.76028
A31 2.09089 -0.00002 0.00000 -0.00698 -0.00895 2.08195
A32 2.09146 -0.00008 0.00000 -0.00639 -0.00685 2.08460
A33 2.19992 0.00033 0.00000 0.01648 0.01640 2.21632
A34 2.02771 -0.00068 0.00000 -0.01881 -0.01986 2.00785
A35 1.27526 0.00135 0.00000 0.05979 0.06005 1.33531
A36 2.00009 0.00118 0.00000 0.05877 0.05872 2.05881
A37 2.27545 0.00001 0.00000 0.00499 0.00485 2.28029
A38 1.56082 0.00004 0.00000 -0.00202 -0.00194 1.55888
A39 1.45582 0.00030 0.00000 0.00957 0.00964 1.46545
A40 0.83939 -0.00014 0.00000 0.00218 0.00204 0.84143
A41 0.85774 -0.00029 0.00000 -0.00288 -0.00317 0.85456
A42 0.76367 -0.00029 0.00000 -0.00258 -0.00288 0.76078
A43 0.80128 -0.00038 0.00000 -0.01173 -0.01193 0.78935
A44 0.78533 -0.00049 0.00000 -0.01135 -0.01156 0.77377
A45 2.15703 -0.00032 0.00000 -0.01048 -0.01070 2.14633
A46 0.93211 -0.00019 0.00000 -0.00010 -0.00023 0.93187
A47 1.04380 -0.00039 0.00000 -0.00769 -0.00785 1.03596
A48 1.86056 0.00005 0.00000 0.00580 0.00562 1.86618
A49 1.74648 -0.00064 0.00000 -0.02513 -0.02517 1.72131
A50 1.05226 -0.00036 0.00000 -0.00787 -0.00811 1.04415
A51 0.97191 -0.00043 0.00000 -0.01321 -0.01320 0.95871
A52 1.45094 0.00020 0.00000 0.00906 0.00917 1.46011
A53 1.91822 -0.00077 0.00000 -0.02832 -0.02857 1.88965
A54 1.97457 -0.00029 0.00000 -0.01501 -0.01523 1.95934
A55 1.68406 -0.00040 0.00000 -0.01114 -0.01150 1.67256
A56 1.57842 -0.00008 0.00000 -0.01230 -0.01204 1.56639
A57 1.92883 -0.00088 0.00000 -0.02965 -0.03015 1.89868
A58 2.08394 -0.00008 0.00000 -0.00514 -0.00548 2.07846
A59 2.07352 -0.00019 0.00000 -0.00418 -0.00434 2.06918
A60 2.10460 -0.00003 0.00000 -0.00248 -0.00367 2.10093
A61 0.85583 -0.00026 0.00000 -0.00132 -0.00178 0.85405
A62 0.83300 -0.00005 0.00000 0.00479 0.00473 0.83773
A63 2.25731 0.00007 0.00000 0.00918 0.00910 2.26641
A64 0.76649 -0.00036 0.00000 -0.00374 -0.00412 0.76237
A65 1.44024 0.00031 0.00000 0.01179 0.01208 1.45232
A66 2.04417 0.00082 0.00000 0.04407 0.04374 2.08791
A67 2.17398 0.00066 0.00000 0.02726 0.02723 2.20121
A68 1.55318 -0.00002 0.00000 -0.00145 -0.00139 1.55180
A69 1.31353 0.00108 0.00000 0.04712 0.04718 1.36071
A70 2.09228 -0.00012 0.00000 -0.00752 -0.00821 2.08406
A71 2.09010 0.00001 0.00000 -0.00621 -0.00794 2.08216
A72 2.02719 -0.00069 0.00000 -0.01820 -0.01918 2.00801
A73 0.85811 -0.00006 0.00000 -0.00052 -0.00060 0.85751
A74 0.86496 -0.00017 0.00000 -0.00250 -0.00274 0.86222
A75 2.23139 0.00085 0.00000 0.03493 0.03477 2.26616
A76 0.76286 -0.00023 0.00000 -0.00260 -0.00294 0.75992
A77 2.12224 0.00074 0.00000 0.03330 0.03297 2.15522
A78 1.47307 0.00044 0.00000 0.01246 0.01276 1.48584
A79 1.40494 0.00091 0.00000 0.04018 0.04016 1.44511
A80 2.10306 0.00056 0.00000 0.02758 0.02710 2.13017
A81 1.50957 0.00074 0.00000 0.02007 0.02064 1.53022
A82 2.08291 -0.00016 0.00000 -0.00548 -0.00711 2.07580
A83 2.11531 0.00001 0.00000 -0.00913 -0.01035 2.10496
A84 2.03015 -0.00068 0.00000 -0.01828 -0.02029 2.00986
D1 -0.22372 -0.00169 0.00000 -0.06398 -0.06362 -0.28734
D2 -2.99721 0.00111 0.00000 0.04330 0.04319 -2.95403
D3 1.53439 -0.00028 0.00000 -0.00650 -0.00621 1.52818
D4 3.12800 -0.00025 0.00000 -0.00135 -0.00104 3.12696
D5 0.35451 0.00256 0.00000 0.10593 0.10577 0.46028
D6 -1.39707 0.00116 0.00000 0.05613 0.05637 -1.34070
D7 -2.36986 -0.00079 0.00000 -0.02500 -0.02455 -2.39441
D8 1.13983 0.00201 0.00000 0.08228 0.08226 1.22209
D9 -0.61175 0.00062 0.00000 0.03248 0.03286 -0.57889
D10 -2.04655 -0.00077 0.00000 -0.01782 -0.01800 -2.06455
D11 1.46314 0.00204 0.00000 0.08946 0.08881 1.55195
D12 -0.28844 0.00065 0.00000 0.03966 0.03941 -0.24903
D13 2.91099 -0.00129 0.00000 -0.04449 -0.04428 2.86671
D14 0.18599 0.00101 0.00000 0.04717 0.04696 0.23296
D15 -1.79972 0.00073 0.00000 0.04141 0.04169 -1.75803
D16 -0.44178 -0.00275 0.00000 -0.10741 -0.10713 -0.54891
D17 3.11641 -0.00045 0.00000 -0.01575 -0.01589 3.10052
D18 1.13070 -0.00074 0.00000 -0.02152 -0.02116 1.10954
D19 -1.32359 -0.00173 0.00000 -0.06432 -0.06414 -1.38774
D20 2.23459 0.00057 0.00000 0.02734 0.02710 2.26169
D21 0.24888 0.00029 0.00000 0.02157 0.02183 0.27071
D22 -1.71245 -0.00157 0.00000 -0.05871 -0.05846 -1.77091
D23 1.84574 0.00073 0.00000 0.03294 0.03278 1.87852
D24 -0.13997 0.00045 0.00000 0.02718 0.02751 -0.11246
D25 -2.41216 0.00002 0.00000 -0.00377 -0.00348 -2.41564
D26 2.44187 -0.00001 0.00000 -0.00178 -0.00192 2.43995
D27 -2.97976 -0.00043 0.00000 -0.02920 -0.02903 -3.00879
D28 3.02347 0.00030 0.00000 0.01720 0.01718 3.04064
D29 1.59431 0.00026 0.00000 0.01918 0.01874 1.61305
D30 2.45586 -0.00016 0.00000 -0.00824 -0.00837 2.44749
D31 -1.85616 0.00052 0.00000 0.02562 0.02586 -1.83030
D32 2.99786 0.00048 0.00000 0.02761 0.02743 3.02529
D33 -2.42377 0.00006 0.00000 0.00019 0.00032 -2.42345
D34 2.44400 -0.00015 0.00000 0.00014 -0.00008 2.44392
D35 1.39678 0.00020 0.00000 0.00706 0.00712 1.40390
D36 2.07971 -0.00014 0.00000 -0.00787 -0.00773 2.07198
D37 -1.64227 -0.00080 0.00000 -0.02286 -0.02283 -1.66510
D38 -2.68949 -0.00045 0.00000 -0.01593 -0.01563 -2.70512
D39 -2.00655 -0.00079 0.00000 -0.03086 -0.03049 -2.03704
D40 -2.17673 -0.00008 0.00000 0.01087 0.01056 -2.16617
D41 3.05923 0.00027 0.00000 0.01779 0.01776 3.07699
D42 -2.54102 -0.00007 0.00000 0.00286 0.00291 -2.53811
D43 -2.65380 -0.00002 0.00000 0.01376 0.01358 -2.64022
D44 2.58216 0.00033 0.00000 0.02069 0.02078 2.60294
D45 -3.01809 -0.00001 0.00000 0.00576 0.00593 -3.01217
D46 -1.47318 0.00000 0.00000 0.00218 0.00194 -1.47123
D47 -2.49858 0.00021 0.00000 0.00433 0.00444 -2.49414
D48 -1.79745 -0.00016 0.00000 -0.02785 -0.02813 -1.82558
D49 2.62414 0.00030 0.00000 0.01762 0.01760 2.64174
D50 1.59874 0.00051 0.00000 0.01977 0.02009 1.61883
D51 2.29987 0.00014 0.00000 -0.01241 -0.01247 2.28740
D52 2.93129 0.00043 0.00000 0.02779 0.02771 2.95899
D53 1.90588 0.00065 0.00000 0.02995 0.03020 1.93608
D54 2.60701 0.00027 0.00000 -0.00224 -0.00237 2.60465
D55 -2.89514 0.00035 0.00000 0.02701 0.02674 -2.86841
D56 2.36264 0.00057 0.00000 0.02917 0.02923 2.39187
D57 3.06377 0.00020 0.00000 -0.00301 -0.00334 3.06043
D58 2.61097 0.00030 0.00000 -0.00159 -0.00165 2.60932
D59 3.06946 0.00016 0.00000 -0.00249 -0.00289 3.06657
D60 -1.80796 -0.00012 0.00000 -0.02432 -0.02456 -1.83253
D61 2.29401 0.00025 0.00000 -0.00873 -0.00865 2.28536
D62 1.90342 0.00068 0.00000 0.03205 0.03233 1.93576
D63 2.36191 0.00054 0.00000 0.03115 0.03109 2.39301
D64 -2.51551 0.00026 0.00000 0.00932 0.00942 -2.50609
D65 1.58646 0.00063 0.00000 0.02491 0.02533 1.61179
D66 2.92943 0.00047 0.00000 0.02880 0.02872 2.95815
D67 -2.89526 0.00033 0.00000 0.02790 0.02748 -2.86778
D68 -1.48950 0.00005 0.00000 0.00607 0.00580 -1.48370
D69 2.61247 0.00043 0.00000 0.02166 0.02171 2.63419
D70 -2.17352 0.00038 0.00000 0.02217 0.02207 -2.15144
D71 -0.81920 -0.00005 0.00000 -0.00110 -0.00129 -0.82049
D72 -2.54681 -0.00005 0.00000 0.00390 0.00394 -2.54286
D73 -3.02106 -0.00001 0.00000 0.00440 0.00477 -3.01629
D74 2.09576 -0.00026 0.00000 -0.01433 -0.01411 2.08166
D75 -2.00288 -0.00085 0.00000 -0.03256 -0.03226 -2.03515
D76 3.06131 0.00021 0.00000 0.01669 0.01660 3.07791
D77 2.58706 0.00025 0.00000 0.01719 0.01743 2.60449
D78 1.42070 0.00001 0.00000 -0.00154 -0.00145 1.41925
D79 -2.67795 -0.00058 0.00000 -0.01976 -0.01960 -2.69756
D80 -2.18276 0.00003 0.00000 0.01352 0.01319 -2.16957
D81 -2.65701 0.00006 0.00000 0.01402 0.01402 -2.64299
D82 2.45981 -0.00018 0.00000 -0.00471 -0.00486 2.45495
D83 -1.63884 -0.00077 0.00000 -0.02294 -0.02302 -1.66185
D84 1.94001 -0.00004 0.00000 0.01072 0.01059 1.95061
D85 1.03899 -0.00059 0.00000 -0.03843 -0.03813 1.00086
D86 0.26349 0.00021 0.00000 0.01819 0.01848 0.28197
D87 2.21447 0.00066 0.00000 0.03307 0.03278 2.24725
D88 -1.34519 -0.00165 0.00000 -0.05748 -0.05734 -1.40253
D89 -0.12635 0.00039 0.00000 0.02365 0.02399 -0.10235
D90 1.82463 0.00084 0.00000 0.03852 0.03830 1.86292
D91 -1.73503 -0.00147 0.00000 -0.05203 -0.05182 -1.78685
D92 -1.75526 0.00063 0.00000 0.03127 0.03156 -1.72370
D93 0.19572 0.00108 0.00000 0.04615 0.04586 0.24158
D94 2.91925 -0.00123 0.00000 -0.04441 -0.04425 2.87499
D95 1.16439 -0.00090 0.00000 -0.03041 -0.03007 1.13432
D96 3.11536 -0.00046 0.00000 -0.01553 -0.01577 3.09959
D97 -0.44430 -0.00277 0.00000 -0.10608 -0.10588 -0.55018
D98 -0.62490 0.00075 0.00000 0.03596 0.03664 -0.58827
D99 1.16193 0.00175 0.00000 0.07260 0.07270 1.23463
D100 -2.34212 -0.00103 0.00000 -0.03593 -0.03534 -2.37746
D101 -0.30201 0.00077 0.00000 0.04424 0.04402 -0.25799
D102 1.48483 0.00178 0.00000 0.08088 0.08008 1.56491
D103 -2.01922 -0.00100 0.00000 -0.02765 -0.02796 -2.04718
D104 1.48551 0.00002 0.00000 0.00765 0.00810 1.49361
D105 -3.01084 0.00102 0.00000 0.04429 0.04416 -2.96668
D106 -0.23170 -0.00176 0.00000 -0.06424 -0.06387 -0.29558
D107 -1.43544 0.00153 0.00000 0.06909 0.06955 -1.36589
D108 0.35140 0.00254 0.00000 0.10573 0.10561 0.45701
D109 3.13053 -0.00024 0.00000 -0.00280 -0.00243 3.12811
Item Value Threshold Converged?
Maximum Force 0.003032 0.000450 NO
RMS Force 0.000805 0.000300 NO
Maximum Displacement 0.083522 0.001800 NO
RMS Displacement 0.013823 0.001200 NO
Predicted change in Energy=-4.522888D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.822799 1.587325 -0.452203
2 1 0 -3.895754 1.638898 -0.410474
3 6 0 -2.095253 2.750372 -0.268466
4 1 0 -2.569445 3.711348 -0.350284
5 1 0 -1.042811 2.744437 -0.479369
6 6 0 -2.202949 0.350844 -0.362720
7 1 0 -1.175218 0.257021 -0.653708
8 1 0 -2.789922 -0.543600 -0.470371
9 6 0 -1.104761 1.482916 1.832657
10 1 0 -0.034033 1.551282 1.763321
11 6 0 -1.715049 0.253966 1.640653
12 1 0 -1.117020 -0.639687 1.649594
13 1 0 -2.734424 0.121100 1.945144
14 6 0 -1.847108 2.649304 1.775623
15 1 0 -2.894801 2.609805 2.005462
16 1 0 -1.379893 3.603544 1.936204
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.075004 0.000000
3 C 1.384110 2.120695 0.000000
4 H 2.141506 2.461253 1.074722 0.000000
5 H 2.123205 3.060432 1.073382 1.811683 0.000000
6 C 1.386040 2.127664 2.403792 3.380453 2.662482
7 H 2.127166 3.061056 2.685456 3.737421 2.497031
8 H 2.131257 2.447397 3.372475 4.262349 3.723394
9 C 2.860620 3.584078 2.646175 3.446222 2.634528
10 H 3.561891 4.432376 3.132827 3.944811 2.733297
11 C 2.717537 3.298581 3.165650 4.080113 3.338989
12 H 3.505256 4.142124 4.016018 5.004055 3.998786
13 H 2.811565 3.033370 3.495952 4.264515 3.952431
14 C 2.653861 3.161786 2.061575 2.483786 2.396025
15 H 2.662850 2.789501 2.414495 2.620839 3.101995
16 H 3.442616 3.961854 2.469861 2.579668 2.585862
6 7 8 9 10
6 C 0.000000
7 H 1.072245 0.000000
8 H 1.075247 1.811595 0.000000
9 C 2.703199 2.773048 3.500068 0.000000
10 H 3.265777 2.969756 4.119811 1.075146 0.000000
11 C 2.064204 2.357016 2.499577 1.385510 2.126945
12 H 2.491947 2.472383 2.702237 2.130518 2.446660
13 H 2.379387 3.033748 2.505917 2.126734 3.061142
14 C 3.159438 3.475069 4.015971 1.383760 2.119681
15 H 3.345123 3.945091 4.010575 2.122259 3.059918
16 H 4.067251 4.236597 4.997859 2.140907 2.460286
11 12 13 14 15
11 C 0.000000
12 H 1.075330 0.000000
13 H 1.072143 1.811668 0.000000
14 C 2.402769 3.371405 2.684749 0.000000
15 H 2.659864 3.721068 2.494596 1.073334 0.000000
16 H 3.379253 4.261016 3.736609 1.074547 1.813080
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 1.405059 0.013752 0.287024
2 1 0 1.828154 -0.032904 1.274166
3 6 0 1.009747 -1.164880 -0.321511
4 1 0 1.352045 -2.113835 0.049090
5 1 0 0.751149 -1.151239 -1.363187
6 6 0 0.974734 1.235847 -0.205327
7 1 0 0.792828 1.343166 -1.256565
8 1 0 1.260092 2.140021 0.301820
9 6 0 -1.395219 -0.061457 -0.292571
10 1 0 -1.784169 -0.132386 -1.292384
11 6 0 -1.046968 1.182650 0.207986
12 1 0 -1.371637 2.068880 -0.307300
13 1 0 -0.896476 1.300362 1.262969
14 6 0 -0.946816 -1.215123 0.326123
15 1 0 -0.710464 -1.184870 1.372673
16 1 0 -1.224756 -2.181922 -0.051633
---------------------------------------------------------------------
Rotational constants (GHZ): 4.6070408 3.9922692 2.4743145
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.7284707813 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.616826705 A.U. after 13 cycles
Convg = 0.1637D-08 -V/T = 2.0016
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 0.001308821 -0.001086668 -0.009867497
2 1 -0.000111795 -0.000397697 0.000915701
3 6 -0.000543611 -0.000306711 0.007937759
4 1 -0.000550709 -0.000368953 -0.000906910
5 1 -0.001371582 0.001874547 -0.004129293
6 6 0.001858107 0.000810449 0.005232203
7 1 -0.000940977 -0.000610645 -0.004786485
8 1 0.000920184 -0.000241391 -0.000570241
9 6 -0.001282358 -0.001683330 0.010928849
10 1 0.000098889 -0.000400898 -0.000434443
11 6 -0.001441063 0.001544778 -0.005325693
12 1 -0.000980817 -0.000261487 0.000689577
13 1 0.000484900 -0.000865644 0.003583371
14 6 0.001000661 0.000791951 -0.008157578
15 1 0.001101417 0.001584678 0.003436420
16 1 0.000449931 -0.000382979 0.001454258
-------------------------------------------------------------------
Cartesian Forces: Max 0.010928849 RMS 0.003239941
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001626276 RMS 0.000428450
Search for a saddle point.
Step number 6 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Update second derivatives using D2CorX and points 5 6
ITU= 0 0 0 0 0 0
Eigenvalues --- -0.02567 0.00275 0.00641 0.00764 0.00842
Eigenvalues --- 0.00910 0.00917 0.01004 0.01150 0.01182
Eigenvalues --- 0.01223 0.01274 0.01307 0.01358 0.01448
Eigenvalues --- 0.01517 0.01693 0.01719 0.01998 0.02135
Eigenvalues --- 0.03000 0.03212 0.03584 0.04239 0.05372
Eigenvalues --- 0.06001 0.06258 0.07924 0.17124 0.21969
Eigenvalues --- 0.24196 0.26078 0.26670 0.27828 0.28234
Eigenvalues --- 0.28403 0.30894 0.31068 0.32314 0.33301
Eigenvalues --- 0.40416 0.40459
Eigenvectors required to have negative eigenvalues:
R12 R21 R22 R26 R15
1 0.31209 -0.28663 -0.20910 -0.20352 0.19639
R14 R13 R17 D106 D109
1 0.17155 0.13828 0.12957 0.12731 0.12711
RFO step: Lambda0=6.324608641D-06 Lambda=-3.12842435D-03.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.01873897 RMS(Int)= 0.00071110
Iteration 2 RMS(Cart)= 0.00034559 RMS(Int)= 0.00048557
Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00048557
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03146 0.00013 0.00000 0.00096 0.00096 2.03243
R2 2.61559 0.00024 0.00000 0.00771 0.00854 2.62412
R3 2.61924 -0.00005 0.00000 0.00648 0.00679 2.62602
R4 5.40579 0.00067 0.00000 0.03355 0.03354 5.43932
R5 5.13540 -0.00013 0.00000 -0.03298 -0.03305 5.10235
R6 5.31309 0.00089 0.00000 0.02248 0.02255 5.33563
R7 5.01507 0.00027 0.00000 0.01125 0.01021 5.02528
R8 5.03206 0.00132 0.00000 0.10481 0.10449 5.13654
R9 2.03093 0.00008 0.00000 0.00139 0.00165 2.03258
R10 2.02840 -0.00032 0.00000 0.00243 0.00334 2.03174
R11 5.00055 0.00023 0.00000 0.01816 0.01704 5.01759
R12 3.89581 -0.00081 0.00000 -0.06744 -0.06769 3.82812
R13 4.56273 -0.00016 0.00000 -0.02171 -0.02164 4.54110
R14 4.66736 0.00000 0.00000 -0.01563 -0.01555 4.65181
R15 4.69368 -0.00024 0.00000 -0.03586 -0.03552 4.65815
R16 4.97854 0.00163 0.00000 0.13634 0.13597 5.11450
R17 4.52783 0.00007 0.00000 0.00157 0.00145 4.52928
R18 2.02625 -0.00046 0.00000 0.00320 0.00417 2.03042
R19 2.03192 0.00001 0.00000 0.00119 0.00123 2.03316
R20 5.10831 0.00017 0.00000 -0.01256 -0.01284 5.09547
R21 3.90078 -0.00041 0.00000 -0.05874 -0.05856 3.84222
R22 4.70910 -0.00031 0.00000 -0.04672 -0.04634 4.66275
R23 4.49639 0.00060 0.00000 0.02414 0.02400 4.52039
R24 5.24030 0.00148 0.00000 0.07290 0.07294 5.31324
R25 4.45411 0.00082 0.00000 0.05399 0.05359 4.50770
R26 4.72352 -0.00029 0.00000 -0.05431 -0.05403 4.66949
R27 2.03173 0.00010 0.00000 0.00086 0.00086 2.03259
R28 2.61823 -0.00009 0.00000 0.00709 0.00747 2.62571
R29 2.61493 0.00017 0.00000 0.00811 0.00889 2.62382
R30 2.03208 -0.00003 0.00000 0.00104 0.00108 2.03316
R31 2.02606 -0.00018 0.00000 0.00264 0.00312 2.02917
R32 2.02831 -0.00016 0.00000 0.00223 0.00285 2.03115
R33 2.03060 0.00000 0.00000 0.00187 0.00231 2.03291
A1 2.07051 -0.00009 0.00000 -0.00453 -0.00466 2.06585
A2 2.07905 -0.00005 0.00000 -0.00853 -0.00911 2.06994
A3 2.17753 -0.00033 0.00000 -0.02792 -0.02823 2.14930
A4 1.98286 -0.00029 0.00000 -0.03582 -0.03599 1.94687
A5 1.59409 -0.00021 0.00000 -0.03596 -0.03599 1.55810
A6 1.89143 -0.00009 0.00000 -0.00286 -0.00294 1.88849
A7 1.48947 -0.00001 0.00000 -0.00081 -0.00037 1.48910
A8 2.10131 -0.00005 0.00000 -0.00203 -0.00314 2.09816
A9 1.66673 -0.00020 0.00000 -0.00331 -0.00405 1.66268
A10 1.88441 -0.00038 0.00000 -0.01753 -0.01821 1.86620
A11 1.70961 -0.00016 0.00000 -0.01574 -0.01604 1.69357
A12 1.87031 -0.00018 0.00000 -0.00810 -0.00881 1.86150
A13 0.76848 -0.00018 0.00000 -0.00351 -0.00359 0.76490
A14 0.78565 -0.00018 0.00000 -0.00882 -0.00883 0.77682
A15 0.92727 0.00001 0.00000 0.00479 0.00470 0.93197
A16 1.03402 -0.00007 0.00000 0.00180 0.00164 1.03566
A17 1.02551 -0.00004 0.00000 0.00465 0.00454 1.03005
A18 0.94483 -0.00003 0.00000 0.00415 0.00407 0.94890
A19 2.10519 -0.00007 0.00000 -0.01395 -0.01422 2.09097
A20 2.07677 -0.00013 0.00000 -0.00489 -0.00639 2.07038
A21 2.16639 0.00039 0.00000 0.03458 0.03351 2.19990
A22 2.00711 -0.00036 0.00000 -0.01827 -0.02006 1.98705
A23 2.28351 0.00027 0.00000 0.01514 0.01450 2.29801
A24 1.54844 0.00013 0.00000 -0.01154 -0.01089 1.53754
A25 1.45743 0.00032 0.00000 0.03019 0.03035 1.48778
A26 2.10529 0.00052 0.00000 0.03816 0.03707 2.14237
A27 1.46391 0.00039 0.00000 0.00923 0.00993 1.47384
A28 0.86093 -0.00005 0.00000 0.00062 0.00066 0.86159
A29 0.86094 0.00000 0.00000 -0.00238 -0.00224 0.85870
A30 0.76028 -0.00011 0.00000 -0.00109 -0.00144 0.75884
A31 2.08195 -0.00006 0.00000 -0.00458 -0.00590 2.07605
A32 2.08460 -0.00007 0.00000 -0.00818 -0.00844 2.07616
A33 2.21632 0.00017 0.00000 0.01348 0.01308 2.22940
A34 2.00785 -0.00035 0.00000 -0.01841 -0.01898 1.98887
A35 1.33531 0.00074 0.00000 0.05822 0.05833 1.39363
A36 2.05881 0.00064 0.00000 0.05639 0.05630 2.11510
A37 2.28029 -0.00002 0.00000 0.00189 0.00179 2.28209
A38 1.55888 -0.00004 0.00000 -0.01119 -0.01107 1.54780
A39 1.46545 0.00011 0.00000 0.00577 0.00583 1.47129
A40 0.84143 -0.00003 0.00000 0.00411 0.00404 0.84547
A41 0.85456 -0.00013 0.00000 0.00085 0.00075 0.85532
A42 0.76078 -0.00014 0.00000 -0.00100 -0.00124 0.75954
A43 0.78935 -0.00021 0.00000 -0.01101 -0.01108 0.77827
A44 0.77377 -0.00026 0.00000 -0.00722 -0.00728 0.76650
A45 2.14633 -0.00017 0.00000 -0.00928 -0.00961 2.13672
A46 0.93187 -0.00002 0.00000 0.00172 0.00173 0.93360
A47 1.03596 -0.00014 0.00000 -0.00242 -0.00248 1.03347
A48 1.86618 0.00002 0.00000 0.01265 0.01238 1.87856
A49 1.72131 -0.00027 0.00000 -0.02470 -0.02469 1.69662
A50 1.04415 -0.00015 0.00000 -0.00495 -0.00505 1.03910
A51 0.95871 -0.00015 0.00000 -0.00566 -0.00561 0.95310
A52 1.46011 0.00015 0.00000 0.01704 0.01724 1.47735
A53 1.88965 -0.00036 0.00000 -0.02194 -0.02242 1.86723
A54 1.95934 -0.00021 0.00000 -0.02206 -0.02229 1.93705
A55 1.67256 -0.00017 0.00000 -0.00608 -0.00687 1.66569
A56 1.56639 -0.00004 0.00000 -0.01997 -0.01978 1.54661
A57 1.89868 -0.00047 0.00000 -0.02592 -0.02672 1.87196
A58 2.07846 -0.00010 0.00000 -0.00864 -0.00906 2.06940
A59 2.06918 -0.00013 0.00000 -0.00421 -0.00403 2.06516
A60 2.10093 0.00002 0.00000 -0.00161 -0.00297 2.09796
A61 0.85405 -0.00015 0.00000 0.00159 0.00132 0.85537
A62 0.83773 0.00001 0.00000 0.00691 0.00694 0.84468
A63 2.26641 0.00005 0.00000 0.01015 0.01014 2.27655
A64 0.76237 -0.00021 0.00000 -0.00210 -0.00242 0.75995
A65 1.45232 0.00019 0.00000 0.01293 0.01320 1.46552
A66 2.08791 0.00036 0.00000 0.03732 0.03694 2.12485
A67 2.20121 0.00033 0.00000 0.02427 0.02395 2.22516
A68 1.55180 -0.00004 0.00000 -0.00742 -0.00727 1.54452
A69 1.36071 0.00054 0.00000 0.04151 0.04148 1.40218
A70 2.08406 -0.00006 0.00000 -0.00888 -0.00942 2.07464
A71 2.08216 -0.00006 0.00000 -0.00412 -0.00514 2.07702
A72 2.00801 -0.00034 0.00000 -0.01793 -0.01846 1.98955
A73 0.85751 0.00004 0.00000 -0.00012 0.00003 0.85754
A74 0.86222 -0.00008 0.00000 -0.00071 -0.00064 0.86158
A75 2.26616 0.00044 0.00000 0.02725 0.02675 2.29291
A76 0.75992 -0.00012 0.00000 -0.00057 -0.00091 0.75902
A77 2.15522 0.00044 0.00000 0.04069 0.03969 2.19491
A78 1.48584 0.00021 0.00000 -0.00462 -0.00419 1.48165
A79 1.44511 0.00045 0.00000 0.03951 0.03961 1.48471
A80 2.13017 0.00028 0.00000 0.02239 0.02117 2.15134
A81 1.53022 0.00031 0.00000 0.00116 0.00203 1.53225
A82 2.07580 -0.00016 0.00000 -0.00373 -0.00494 2.07086
A83 2.10496 -0.00004 0.00000 -0.01411 -0.01474 2.09022
A84 2.00986 -0.00035 0.00000 -0.02007 -0.02196 1.98790
D1 -0.28734 -0.00084 0.00000 -0.05028 -0.04989 -0.33723
D2 -2.95403 0.00058 0.00000 0.04241 0.04232 -2.91171
D3 1.52818 -0.00013 0.00000 0.00826 0.00868 1.53686
D4 3.12696 -0.00004 0.00000 0.01329 0.01384 3.14080
D5 0.46028 0.00138 0.00000 0.10598 0.10605 0.56633
D6 -1.34070 0.00067 0.00000 0.07183 0.07241 -1.26829
D7 -2.39441 -0.00031 0.00000 -0.00231 -0.00166 -2.39606
D8 1.22209 0.00111 0.00000 0.09038 0.09055 1.31264
D9 -0.57889 0.00039 0.00000 0.05623 0.05691 -0.52198
D10 -2.06455 -0.00031 0.00000 0.00670 0.00675 -2.05780
D11 1.55195 0.00111 0.00000 0.09939 0.09896 1.65091
D12 -0.24903 0.00040 0.00000 0.06524 0.06532 -0.18371
D13 2.86671 -0.00058 0.00000 -0.02405 -0.02396 2.84275
D14 0.23296 0.00054 0.00000 0.04876 0.04849 0.28145
D15 -1.75803 0.00051 0.00000 0.06232 0.06266 -1.69536
D16 -0.54891 -0.00139 0.00000 -0.08731 -0.08715 -0.63606
D17 3.10052 -0.00027 0.00000 -0.01450 -0.01469 3.08582
D18 1.10954 -0.00030 0.00000 -0.00094 -0.00052 1.10901
D19 -1.38774 -0.00083 0.00000 -0.04208 -0.04211 -1.42984
D20 2.26169 0.00029 0.00000 0.03072 0.03035 2.29204
D21 0.27071 0.00026 0.00000 0.04429 0.04452 0.31523
D22 -1.77091 -0.00071 0.00000 -0.03273 -0.03259 -1.80350
D23 1.87852 0.00041 0.00000 0.04008 0.03986 1.91839
D24 -0.11246 0.00038 0.00000 0.05364 0.05404 -0.05843
D25 -2.41564 0.00007 0.00000 -0.00353 -0.00307 -2.41871
D26 2.43995 -0.00010 0.00000 -0.01009 -0.00994 2.43001
D27 -3.00879 -0.00032 0.00000 -0.05082 -0.05041 -3.05920
D28 3.04064 0.00023 0.00000 0.03160 0.03161 3.07225
D29 1.61305 0.00006 0.00000 0.02504 0.02474 1.63779
D30 2.44749 -0.00016 0.00000 -0.01569 -0.01573 2.43177
D31 -1.83030 0.00049 0.00000 0.04933 0.04947 -1.78084
D32 3.02529 0.00032 0.00000 0.04277 0.04259 3.06789
D33 -2.42345 0.00010 0.00000 0.00204 0.00213 -2.42132
D34 2.44392 -0.00011 0.00000 0.00267 0.00247 2.44639
D35 1.40390 0.00012 0.00000 0.00983 0.00996 1.41386
D36 2.07198 -0.00009 0.00000 -0.01947 -0.01937 2.05261
D37 -1.66510 -0.00045 0.00000 -0.01958 -0.01934 -1.68444
D38 -2.70512 -0.00023 0.00000 -0.01241 -0.01186 -2.71698
D39 -2.03704 -0.00043 0.00000 -0.04171 -0.04119 -2.07823
D40 -2.16617 -0.00002 0.00000 0.02608 0.02557 -2.14060
D41 3.07699 0.00020 0.00000 0.03325 0.03306 3.11005
D42 -2.53811 0.00000 0.00000 0.00394 0.00373 -2.53438
D43 -2.64022 0.00007 0.00000 0.03181 0.03147 -2.60875
D44 2.60294 0.00030 0.00000 0.03898 0.03896 2.64190
D45 -3.01217 0.00009 0.00000 0.00967 0.00963 -3.00254
D46 -1.47123 0.00001 0.00000 0.00742 0.00692 -1.46431
D47 -2.49414 0.00015 0.00000 0.00782 0.00790 -2.48624
D48 -1.82558 -0.00027 0.00000 -0.05716 -0.05752 -1.88310
D49 2.64174 0.00019 0.00000 0.02599 0.02603 2.66776
D50 1.61883 0.00033 0.00000 0.02638 0.02700 1.64584
D51 2.28740 -0.00009 0.00000 -0.03859 -0.03841 2.24898
D52 2.95899 0.00031 0.00000 0.04986 0.04944 3.00843
D53 1.93608 0.00045 0.00000 0.05025 0.05042 1.98650
D54 2.60465 0.00003 0.00000 -0.01472 -0.01500 2.58965
D55 -2.86841 0.00022 0.00000 0.04841 0.04797 -2.82043
D56 2.39187 0.00037 0.00000 0.04881 0.04895 2.44082
D57 3.06043 -0.00005 0.00000 -0.01617 -0.01647 3.04397
D58 2.60932 0.00003 0.00000 -0.01658 -0.01672 2.59261
D59 3.06657 -0.00012 0.00000 -0.01859 -0.01888 3.04770
D60 -1.83253 -0.00025 0.00000 -0.05266 -0.05288 -1.88540
D61 2.28536 -0.00002 0.00000 -0.03634 -0.03593 2.24943
D62 1.93576 0.00046 0.00000 0.05137 0.05154 1.98729
D63 2.39301 0.00031 0.00000 0.04936 0.04937 2.44238
D64 -2.50609 0.00019 0.00000 0.01529 0.01537 -2.49072
D65 1.61179 0.00041 0.00000 0.03161 0.03232 1.64411
D66 2.95815 0.00034 0.00000 0.05068 0.05027 3.00842
D67 -2.86778 0.00019 0.00000 0.04867 0.04811 -2.81968
D68 -1.48370 0.00006 0.00000 0.01460 0.01411 -1.46959
D69 2.63419 0.00029 0.00000 0.03092 0.03106 2.66524
D70 -2.15144 0.00028 0.00000 0.04358 0.04341 -2.10803
D71 -0.82049 -0.00007 0.00000 -0.01941 -0.01932 -0.83982
D72 -2.54286 0.00001 0.00000 0.00569 0.00550 -2.53737
D73 -3.01629 0.00012 0.00000 0.01009 0.01031 -3.00597
D74 2.08166 -0.00015 0.00000 -0.02691 -0.02667 2.05499
D75 -2.03515 -0.00048 0.00000 -0.04402 -0.04351 -2.07865
D76 3.07791 0.00016 0.00000 0.03227 0.03203 3.10994
D77 2.60449 0.00026 0.00000 0.03666 0.03685 2.64134
D78 1.41925 -0.00001 0.00000 -0.00034 -0.00014 1.41911
D79 -2.69756 -0.00033 0.00000 -0.01745 -0.01698 -2.71453
D80 -2.16957 0.00004 0.00000 0.02842 0.02792 -2.14165
D81 -2.64299 0.00015 0.00000 0.03281 0.03274 -2.61025
D82 2.45495 -0.00013 0.00000 -0.00418 -0.00425 2.45070
D83 -1.66185 -0.00045 0.00000 -0.02130 -0.02109 -1.68294
D84 1.95061 0.00003 0.00000 0.02070 0.02057 1.97118
D85 1.00086 -0.00030 0.00000 -0.04326 -0.04293 0.95793
D86 0.28197 0.00017 0.00000 0.03806 0.03841 0.32038
D87 2.24725 0.00035 0.00000 0.03972 0.03925 2.28650
D88 -1.40253 -0.00075 0.00000 -0.03238 -0.03240 -1.43493
D89 -0.10235 0.00031 0.00000 0.04793 0.04834 -0.05401
D90 1.86292 0.00049 0.00000 0.04959 0.04918 1.91210
D91 -1.78685 -0.00061 0.00000 -0.02251 -0.02247 -1.80932
D92 -1.72370 0.00037 0.00000 0.04318 0.04364 -1.68006
D93 0.24158 0.00055 0.00000 0.04484 0.04448 0.28606
D94 2.87499 -0.00055 0.00000 -0.02726 -0.02717 2.84782
D95 1.13432 -0.00047 0.00000 -0.01535 -0.01486 1.11946
D96 3.09959 -0.00029 0.00000 -0.01368 -0.01402 3.08557
D97 -0.55018 -0.00139 0.00000 -0.08578 -0.08567 -0.63585
D98 -0.58827 0.00050 0.00000 0.06118 0.06238 -0.52589
D99 1.23463 0.00098 0.00000 0.08175 0.08206 1.31669
D100 -2.37746 -0.00044 0.00000 -0.01397 -0.01317 -2.39062
D101 -0.25799 0.00047 0.00000 0.07072 0.07096 -0.18703
D102 1.56491 0.00096 0.00000 0.09130 0.09064 1.65555
D103 -2.04718 -0.00046 0.00000 -0.00443 -0.00458 -2.05176
D104 1.49361 0.00007 0.00000 0.02848 0.02926 1.52287
D105 -2.96668 0.00056 0.00000 0.04906 0.04894 -2.91774
D106 -0.29558 -0.00086 0.00000 -0.04667 -0.04629 -0.34186
D107 -1.36589 0.00090 0.00000 0.08741 0.08843 -1.27746
D108 0.45701 0.00139 0.00000 0.10799 0.10811 0.56512
D109 3.12811 -0.00003 0.00000 0.01226 0.01288 3.14099
Item Value Threshold Converged?
Maximum Force 0.001626 0.000450 NO
RMS Force 0.000428 0.000300 NO
Maximum Displacement 0.085741 0.001800 NO
RMS Displacement 0.018672 0.001200 NO
Predicted change in Energy=-2.016243D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.814844 1.577820 -0.466470
2 1 0 -3.888334 1.606864 -0.407278
3 6 0 -2.110068 2.754378 -0.249015
4 1 0 -2.611322 3.701927 -0.337347
5 1 0 -1.068490 2.787249 -0.513551
6 6 0 -2.175545 0.348971 -0.355544
7 1 0 -1.156211 0.261531 -0.683813
8 1 0 -2.752331 -0.551090 -0.477074
9 6 0 -1.113010 1.474054 1.852578
10 1 0 -0.040616 1.520053 1.783487
11 6 0 -1.741588 0.255309 1.628609
12 1 0 -1.153935 -0.645437 1.658318
13 1 0 -2.756577 0.125392 1.954106
14 6 0 -1.830852 2.658554 1.755116
15 1 0 -2.870356 2.655177 2.028428
16 1 0 -1.337160 3.598122 1.930515
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.075513 0.000000
3 C 1.388627 2.122279 0.000000
4 H 2.137738 2.454575 1.075597 0.000000
5 H 2.124780 3.058779 1.075148 1.802225 0.000000
6 C 1.389632 2.125704 2.408655 3.381205 2.682488
7 H 2.128595 3.057922 2.704289 3.751495 2.532970
8 H 2.129854 2.439701 3.375001 4.257647 3.739139
9 C 2.878366 3.581481 2.655192 3.464697 2.706478
10 H 3.572392 4.428535 3.152341 3.983345 2.817569
11 C 2.700050 3.252699 3.147474 4.062092 3.384173
12 H 3.495170 4.100791 4.013832 5.000623 4.062961
13 H 2.823496 3.008615 3.490456 4.250112 4.003055
14 C 2.659262 3.164686 2.025756 2.464987 2.396791
15 H 2.718142 2.840406 2.403046 2.599938 3.118625
16 H 3.465647 3.992352 2.461634 2.603356 2.589045
6 7 8 9 10
6 C 0.000000
7 H 1.074452 0.000000
8 H 1.075900 1.802967 0.000000
9 C 2.696404 2.811647 3.495119 0.000000
10 H 3.241113 2.985968 4.093063 1.075601 0.000000
11 C 2.033213 2.385372 2.470988 1.389464 2.125293
12 H 2.467423 2.511608 2.669020 2.128768 2.438133
13 H 2.392085 3.088417 2.523545 2.128500 3.057881
14 C 3.147678 3.485576 4.016667 1.388465 2.121776
15 H 3.388905 4.003010 4.070826 2.124674 3.058747
16 H 4.060288 4.242675 5.001515 2.137283 2.453775
11 12 13 14 15
11 C 0.000000
12 H 1.075901 0.000000
13 H 1.073792 1.802812 0.000000
14 C 2.408227 3.374010 2.704344 0.000000
15 H 2.682040 3.738601 2.533433 1.074840 0.000000
16 H 3.380696 4.256225 3.751687 1.075771 1.802615
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 1.412675 -0.016139 0.281419
2 1 0 1.812710 -0.053497 1.279069
3 6 0 0.967259 -1.198139 -0.295439
4 1 0 1.297710 -2.142922 0.098383
5 1 0 0.769253 -1.212941 -1.352094
6 6 0 0.991947 1.209241 -0.221084
7 1 0 0.856079 1.317554 -1.281393
8 1 0 1.307945 2.111122 0.273198
9 6 0 -1.409719 -0.014977 -0.283455
10 1 0 -1.797224 -0.052105 -1.286141
11 6 0 -0.992263 1.209865 0.222614
12 1 0 -1.304089 2.111154 -0.275388
13 1 0 -0.864699 1.318812 1.283221
14 6 0 -0.969917 -1.197108 0.297041
15 1 0 -0.779516 -1.212177 1.354775
16 1 0 -1.298060 -2.141460 -0.100205
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5974975 4.0195177 2.4737173
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.7145878021 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.618812173 A.U. after 12 cycles
Convg = 0.7923D-08 -V/T = 2.0017
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 0.001237323 -0.001297969 -0.001800708
2 1 -0.000021392 -0.000119541 0.000260190
3 6 0.000602771 0.000253252 0.001582729
4 1 -0.000874443 -0.000346748 0.000375354
5 1 -0.001106420 0.000613076 -0.000782574
6 6 0.000335579 0.000850887 0.000279193
7 1 -0.000421983 0.000187648 -0.000285722
8 1 0.000266482 -0.000109507 -0.000116902
9 6 -0.001465250 -0.001455392 0.001975355
10 1 -0.000004528 -0.000125132 0.000012136
11 6 0.000510177 0.000815205 -0.000416643
12 1 -0.000374032 -0.000210495 0.000188569
13 1 -0.000150513 0.000202644 0.000153625
14 6 -0.000057246 0.000607205 -0.001707343
15 1 0.000802352 0.000514723 0.000620582
16 1 0.000721125 -0.000379856 -0.000337841
-------------------------------------------------------------------
Cartesian Forces: Max 0.001975355 RMS 0.000776817
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000496715 RMS 0.000142736
Search for a saddle point.
Step number 7 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Update second derivatives using D2CorX and points 6 7
ITU= 0 0 0 0 0 0 0
Eigenvalues --- -0.02547 0.00228 0.00641 0.00759 0.00845
Eigenvalues --- 0.00904 0.00925 0.01001 0.01144 0.01177
Eigenvalues --- 0.01216 0.01267 0.01297 0.01371 0.01444
Eigenvalues --- 0.01549 0.01684 0.01711 0.01989 0.02128
Eigenvalues --- 0.02989 0.03192 0.03566 0.04205 0.05277
Eigenvalues --- 0.05901 0.06149 0.07776 0.16983 0.21850
Eigenvalues --- 0.24029 0.25966 0.26450 0.27604 0.27976
Eigenvalues --- 0.28174 0.30856 0.30972 0.32133 0.33203
Eigenvalues --- 0.40415 0.40457
Eigenvectors required to have negative eigenvalues:
R12 R21 R22 R26 R15
1 0.31829 -0.28498 -0.20641 -0.20019 0.19884
R14 R13 R17 D106 D109
1 0.17307 0.14144 0.13256 0.12696 0.12468
RFO step: Lambda0=1.075659654D-05 Lambda=-6.62711514D-04.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.01963642 RMS(Int)= 0.00057075
Iteration 2 RMS(Cart)= 0.00028170 RMS(Int)= 0.00032583
Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00032583
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03243 0.00003 0.00000 0.00072 0.00072 2.03315
R2 2.62412 0.00003 0.00000 0.00370 0.00459 2.62871
R3 2.62602 -0.00044 0.00000 0.00196 0.00240 2.62842
R4 5.43932 -0.00002 0.00000 0.00453 0.00445 5.44378
R5 5.10235 -0.00015 0.00000 -0.02619 -0.02636 5.07599
R6 5.33563 -0.00012 0.00000 -0.04548 -0.04565 5.28999
R7 5.02528 0.00001 0.00000 0.01670 0.01589 5.04117
R8 5.13654 0.00028 0.00000 0.07054 0.07024 5.20678
R9 2.03258 0.00009 0.00000 0.00046 0.00071 2.03329
R10 2.03174 -0.00050 0.00000 -0.00065 -0.00048 2.03125
R11 5.01759 0.00003 0.00000 0.02410 0.02337 5.04096
R12 3.82812 -0.00020 0.00000 -0.01840 -0.01861 3.80951
R13 4.54110 -0.00017 0.00000 -0.01748 -0.01729 4.52380
R14 4.65181 -0.00015 0.00000 -0.01660 -0.01647 4.63535
R15 4.65815 -0.00015 0.00000 -0.02106 -0.02080 4.63735
R16 5.11450 0.00041 0.00000 0.08963 0.08927 5.20377
R17 4.52928 -0.00016 0.00000 -0.00804 -0.00785 4.52143
R18 2.03042 -0.00039 0.00000 -0.00105 -0.00094 2.02948
R19 2.03316 -0.00004 0.00000 0.00010 0.00015 2.03330
R20 5.09547 -0.00012 0.00000 -0.01948 -0.01973 5.07574
R21 3.84222 0.00011 0.00000 -0.01895 -0.01885 3.82337
R22 4.66275 0.00007 0.00000 -0.01921 -0.01890 4.64385
R23 4.52039 0.00009 0.00000 -0.00046 -0.00032 4.52006
R24 5.31324 -0.00001 0.00000 -0.02377 -0.02394 5.28930
R25 4.50770 0.00005 0.00000 0.01197 0.01204 4.51974
R26 4.66949 0.00005 0.00000 -0.02522 -0.02502 4.64447
R27 2.03259 -0.00001 0.00000 0.00059 0.00059 2.03318
R28 2.62571 -0.00048 0.00000 0.00233 0.00281 2.62852
R29 2.62382 0.00002 0.00000 0.00368 0.00448 2.62830
R30 2.03316 -0.00004 0.00000 0.00013 0.00013 2.03329
R31 2.02917 -0.00004 0.00000 -0.00008 -0.00003 2.02915
R32 2.03115 -0.00032 0.00000 -0.00019 -0.00005 2.03111
R33 2.03291 -0.00003 0.00000 0.00040 0.00073 2.03364
A1 2.06585 -0.00005 0.00000 -0.00188 -0.00158 2.06427
A2 2.06994 -0.00002 0.00000 -0.00644 -0.00651 2.06343
A3 2.14930 -0.00014 0.00000 -0.01249 -0.01269 2.13661
A4 1.94687 -0.00011 0.00000 -0.02745 -0.02755 1.91932
A5 1.55810 -0.00011 0.00000 -0.03053 -0.03055 1.52755
A6 1.88849 -0.00005 0.00000 0.00860 0.00850 1.89699
A7 1.48910 0.00003 0.00000 0.01076 0.01108 1.50019
A8 2.09816 0.00002 0.00000 0.00267 0.00219 2.10035
A9 1.66268 -0.00007 0.00000 0.00924 0.00875 1.67143
A10 1.86620 -0.00010 0.00000 0.00007 -0.00051 1.86569
A11 1.69357 -0.00001 0.00000 -0.00785 -0.00813 1.68544
A12 1.86150 -0.00003 0.00000 0.00443 0.00381 1.86531
A13 0.76490 -0.00009 0.00000 0.00337 0.00347 0.76837
A14 0.77682 -0.00010 0.00000 -0.00366 -0.00347 0.77335
A15 0.93197 -0.00005 0.00000 0.00304 0.00319 0.93516
A16 1.03566 -0.00009 0.00000 0.00281 0.00295 1.03862
A17 1.03005 -0.00004 0.00000 0.00660 0.00669 1.03674
A18 0.94890 -0.00005 0.00000 0.00742 0.00754 0.95644
A19 2.09097 -0.00003 0.00000 -0.00953 -0.00958 2.08139
A20 2.07038 -0.00010 0.00000 0.00317 0.00338 2.07376
A21 2.19990 0.00010 0.00000 0.01872 0.01743 2.21733
A22 1.98705 0.00000 0.00000 -0.00323 -0.00344 1.98360
A23 2.29801 -0.00001 0.00000 -0.00460 -0.00538 2.29263
A24 1.53754 -0.00005 0.00000 -0.02926 -0.02885 1.50870
A25 1.48778 0.00006 0.00000 0.01699 0.01766 1.50544
A26 2.14237 0.00010 0.00000 0.00603 0.00494 2.14731
A27 1.47384 0.00009 0.00000 -0.02035 -0.01994 1.45390
A28 0.86159 -0.00008 0.00000 -0.00013 0.00016 0.86175
A29 0.85870 0.00000 0.00000 -0.00271 -0.00247 0.85623
A30 0.75884 -0.00004 0.00000 0.00176 0.00175 0.76059
A31 2.07605 0.00000 0.00000 0.00164 0.00171 2.07776
A32 2.07616 0.00000 0.00000 -0.00137 -0.00137 2.07479
A33 2.22940 0.00001 0.00000 -0.00142 -0.00215 2.22725
A34 1.98887 -0.00005 0.00000 -0.00342 -0.00342 1.98546
A35 1.39363 0.00012 0.00000 0.02651 0.02667 1.42030
A36 2.11510 0.00007 0.00000 0.01997 0.01975 2.13485
A37 2.28209 -0.00011 0.00000 0.00047 0.00031 2.28240
A38 1.54780 -0.00004 0.00000 -0.01843 -0.01827 1.52953
A39 1.47129 0.00001 0.00000 0.00708 0.00726 1.47855
A40 0.84547 -0.00009 0.00000 0.00406 0.00416 0.84964
A41 0.85532 -0.00010 0.00000 0.00304 0.00320 0.85852
A42 0.75954 -0.00005 0.00000 0.00093 0.00091 0.76045
A43 0.77827 -0.00013 0.00000 -0.00478 -0.00463 0.77364
A44 0.76650 -0.00014 0.00000 0.00185 0.00197 0.76847
A45 2.13672 -0.00008 0.00000 -0.00100 -0.00119 2.13553
A46 0.93360 -0.00006 0.00000 0.00153 0.00171 0.93530
A47 1.03347 -0.00010 0.00000 0.00343 0.00354 1.03701
A48 1.87856 -0.00001 0.00000 0.01755 0.01741 1.89597
A49 1.69662 -0.00002 0.00000 -0.01085 -0.01099 1.68563
A50 1.03910 -0.00013 0.00000 -0.00023 -0.00008 1.03902
A51 0.95310 -0.00009 0.00000 0.00365 0.00376 0.95686
A52 1.47735 0.00011 0.00000 0.02140 0.02159 1.49894
A53 1.86723 -0.00009 0.00000 -0.00091 -0.00143 1.86580
A54 1.93705 -0.00008 0.00000 -0.01840 -0.01848 1.91858
A55 1.66569 -0.00006 0.00000 0.00643 0.00582 1.67151
A56 1.54661 0.00000 0.00000 -0.01999 -0.01993 1.52668
A57 1.87196 -0.00017 0.00000 -0.00532 -0.00598 1.86598
A58 2.06940 -0.00007 0.00000 -0.00577 -0.00579 2.06361
A59 2.06516 -0.00008 0.00000 -0.00154 -0.00116 2.06399
A60 2.09796 0.00009 0.00000 0.00281 0.00226 2.10021
A61 0.85537 -0.00015 0.00000 0.00309 0.00320 0.85857
A62 0.84468 -0.00008 0.00000 0.00481 0.00494 0.84962
A63 2.27655 -0.00008 0.00000 0.00558 0.00539 2.28193
A64 0.75995 -0.00011 0.00000 0.00044 0.00040 0.76035
A65 1.46552 0.00009 0.00000 0.01223 0.01242 1.47794
A66 2.12485 -0.00010 0.00000 0.01070 0.01042 2.13527
A67 2.22516 0.00004 0.00000 0.00251 0.00184 2.22701
A68 1.54452 -0.00003 0.00000 -0.01549 -0.01529 1.52923
A69 1.40218 0.00002 0.00000 0.01843 0.01863 1.42081
A70 2.07464 0.00004 0.00000 -0.00007 -0.00014 2.07450
A71 2.07702 -0.00001 0.00000 0.00057 0.00068 2.07770
A72 1.98955 -0.00006 0.00000 -0.00364 -0.00359 1.98596
A73 0.85754 0.00002 0.00000 -0.00188 -0.00164 0.85590
A74 0.86158 -0.00011 0.00000 0.00008 0.00043 0.86201
A75 2.29291 0.00003 0.00000 -0.00089 -0.00154 2.29136
A76 0.75902 -0.00005 0.00000 0.00175 0.00174 0.76075
A77 2.19491 0.00014 0.00000 0.02335 0.02205 2.21696
A78 1.48165 0.00002 0.00000 -0.02681 -0.02646 1.45519
A79 1.48471 0.00008 0.00000 0.01910 0.01971 1.50442
A80 2.15134 -0.00001 0.00000 -0.00111 -0.00221 2.14913
A81 1.53225 0.00001 0.00000 -0.02515 -0.02473 1.50751
A82 2.07086 -0.00013 0.00000 0.00268 0.00292 2.07377
A83 2.09022 -0.00001 0.00000 -0.00816 -0.00818 2.08205
A84 1.98790 0.00001 0.00000 -0.00476 -0.00506 1.98284
D1 -0.33723 -0.00010 0.00000 0.00433 0.00447 -0.33276
D2 -2.91171 0.00016 0.00000 0.02370 0.02366 -2.88804
D3 1.53686 0.00004 0.00000 0.03614 0.03641 1.57327
D4 3.14080 0.00008 0.00000 0.02425 0.02470 -3.11769
D5 0.56633 0.00034 0.00000 0.04362 0.04389 0.61022
D6 -1.26829 0.00023 0.00000 0.05606 0.05663 -1.21166
D7 -2.39606 0.00010 0.00000 0.03196 0.03238 -2.36368
D8 1.31264 0.00035 0.00000 0.05133 0.05158 1.36422
D9 -0.52198 0.00024 0.00000 0.06377 0.06432 -0.45765
D10 -2.05780 0.00011 0.00000 0.04170 0.04194 -2.01586
D11 1.65091 0.00036 0.00000 0.06107 0.06114 1.71204
D12 -0.18371 0.00025 0.00000 0.07351 0.07388 -0.10983
D13 2.84275 -0.00002 0.00000 0.01567 0.01578 2.85853
D14 0.28145 0.00010 0.00000 0.02262 0.02257 0.30401
D15 -1.69536 0.00016 0.00000 0.05441 0.05450 -1.64087
D16 -0.63606 -0.00021 0.00000 -0.00343 -0.00350 -0.63956
D17 3.08582 -0.00009 0.00000 0.00352 0.00329 3.08911
D18 1.10901 -0.00003 0.00000 0.03532 0.03522 1.14423
D19 -1.42984 -0.00009 0.00000 0.01831 0.01815 -1.41169
D20 2.29204 0.00003 0.00000 0.02526 0.02494 2.31698
D21 0.31523 0.00008 0.00000 0.05706 0.05687 0.37210
D22 -1.80350 -0.00001 0.00000 0.02879 0.02887 -1.77463
D23 1.91839 0.00011 0.00000 0.03573 0.03565 1.95404
D24 -0.05843 0.00016 0.00000 0.06753 0.06758 0.00916
D25 -2.41871 0.00006 0.00000 -0.00097 -0.00086 -2.41957
D26 2.43001 -0.00002 0.00000 -0.00984 -0.00969 2.42032
D27 -3.05920 -0.00014 0.00000 -0.05209 -0.05192 -3.11112
D28 3.07225 0.00018 0.00000 0.04012 0.04004 3.11229
D29 1.63779 0.00010 0.00000 0.03125 0.03121 1.66899
D30 2.43177 -0.00002 0.00000 -0.01100 -0.01103 2.42074
D31 -1.78084 0.00027 0.00000 0.05301 0.05287 -1.72796
D32 3.06789 0.00019 0.00000 0.04414 0.04404 3.11193
D33 -2.42132 0.00007 0.00000 0.00189 0.00181 -2.41951
D34 2.44639 0.00000 0.00000 0.00794 0.00793 2.45432
D35 1.41386 0.00004 0.00000 0.01124 0.01137 1.42522
D36 2.05261 -0.00008 0.00000 -0.03647 -0.03645 2.01616
D37 -1.68444 -0.00013 0.00000 0.00058 0.00067 -1.68377
D38 -2.71698 -0.00010 0.00000 0.00387 0.00411 -2.71287
D39 -2.07823 -0.00021 0.00000 -0.04383 -0.04371 -2.12194
D40 -2.14060 0.00000 0.00000 0.03908 0.03877 -2.10182
D41 3.11005 0.00003 0.00000 0.04237 0.04221 -3.13092
D42 -2.53438 -0.00008 0.00000 -0.00533 -0.00560 -2.53999
D43 -2.60875 0.00006 0.00000 0.04509 0.04486 -2.56389
D44 2.64190 0.00010 0.00000 0.04839 0.04830 2.69020
D45 -3.00254 -0.00002 0.00000 0.00068 0.00049 -3.00205
D46 -1.46431 0.00007 0.00000 0.01531 0.01500 -1.44931
D47 -2.48624 0.00010 0.00000 0.01200 0.01199 -2.47425
D48 -1.88310 -0.00025 0.00000 -0.06308 -0.06301 -1.94610
D49 2.66776 0.00011 0.00000 0.02309 0.02306 2.69082
D50 1.64584 0.00015 0.00000 0.01977 0.02005 1.66588
D51 2.24898 -0.00020 0.00000 -0.05531 -0.05495 2.19403
D52 3.00843 0.00017 0.00000 0.05519 0.05487 3.06330
D53 1.98650 0.00021 0.00000 0.05187 0.05186 2.03836
D54 2.58965 -0.00014 0.00000 -0.02321 -0.02313 2.56651
D55 -2.82043 0.00018 0.00000 0.05650 0.05619 -2.76425
D56 2.44082 0.00022 0.00000 0.05319 0.05318 2.49400
D57 3.04397 -0.00013 0.00000 -0.02190 -0.02182 3.02215
D58 2.59261 -0.00014 0.00000 -0.02684 -0.02668 2.56593
D59 3.04770 -0.00020 0.00000 -0.02628 -0.02610 3.02160
D60 -1.88540 -0.00024 0.00000 -0.06170 -0.06149 -1.94690
D61 2.24943 -0.00016 0.00000 -0.05658 -0.05611 2.19331
D62 1.98729 0.00021 0.00000 0.05130 0.05128 2.03857
D63 2.44238 0.00015 0.00000 0.05186 0.05185 2.49424
D64 -2.49072 0.00010 0.00000 0.01645 0.01646 -2.47426
D65 1.64411 0.00019 0.00000 0.02157 0.02184 1.66595
D66 3.00842 0.00019 0.00000 0.05513 0.05483 3.06325
D67 -2.81968 0.00014 0.00000 0.05569 0.05541 -2.76427
D68 -1.46959 0.00009 0.00000 0.02028 0.02001 -1.44958
D69 2.66524 0.00017 0.00000 0.02540 0.02539 2.69064
D70 -2.10803 0.00012 0.00000 0.04892 0.04876 -2.05927
D71 -0.83982 -0.00010 0.00000 -0.03633 -0.03617 -0.87599
D72 -2.53737 -0.00006 0.00000 -0.00290 -0.00312 -2.54049
D73 -3.00597 0.00004 0.00000 0.00343 0.00333 -3.00264
D74 2.05499 -0.00008 0.00000 -0.03868 -0.03858 2.01640
D75 -2.07865 -0.00023 0.00000 -0.04378 -0.04358 -2.12223
D76 3.10994 0.00001 0.00000 0.04233 0.04218 -3.13107
D77 2.64134 0.00010 0.00000 0.04866 0.04863 2.68997
D78 1.41911 -0.00002 0.00000 0.00655 0.00672 1.42582
D79 -2.71453 -0.00017 0.00000 0.00145 0.00172 -2.71281
D80 -2.14165 0.00003 0.00000 0.04014 0.03983 -2.10182
D81 -2.61025 0.00013 0.00000 0.04647 0.04629 -2.56397
D82 2.45070 0.00001 0.00000 0.00436 0.00437 2.45507
D83 -1.68294 -0.00014 0.00000 -0.00074 -0.00062 -1.68356
D84 1.97118 0.00004 0.00000 0.03136 0.03130 2.00248
D85 0.95793 0.00002 0.00000 -0.03189 -0.03175 0.92618
D86 0.32038 0.00000 0.00000 0.05220 0.05217 0.37255
D87 2.28650 0.00003 0.00000 0.03028 0.02995 2.31645
D88 -1.43493 -0.00005 0.00000 0.02329 0.02317 -1.41176
D89 -0.05401 0.00011 0.00000 0.06340 0.06353 0.00951
D90 1.91210 0.00014 0.00000 0.04149 0.04131 1.95341
D91 -1.80932 0.00006 0.00000 0.03449 0.03452 -1.77480
D92 -1.68006 0.00005 0.00000 0.04045 0.04068 -1.63938
D93 0.28606 0.00008 0.00000 0.01854 0.01846 0.30452
D94 2.84782 0.00000 0.00000 0.01154 0.01168 2.85950
D95 1.11946 -0.00015 0.00000 0.02545 0.02547 1.14492
D96 3.08557 -0.00012 0.00000 0.00354 0.00325 3.08882
D97 -0.63585 -0.00021 0.00000 -0.00346 -0.00354 -0.63939
D98 -0.52589 0.00030 0.00000 0.06730 0.06809 -0.45780
D99 1.31669 0.00032 0.00000 0.04873 0.04901 1.36570
D100 -2.39062 0.00008 0.00000 0.02759 0.02802 -2.36261
D101 -0.18703 0.00027 0.00000 0.07658 0.07707 -0.10996
D102 1.65555 0.00029 0.00000 0.05800 0.05799 1.71355
D103 -2.05176 0.00005 0.00000 0.03686 0.03700 -2.01477
D104 1.52287 0.00014 0.00000 0.04885 0.04930 1.57218
D105 -2.91774 0.00016 0.00000 0.03027 0.03023 -2.88751
D106 -0.34186 -0.00009 0.00000 0.00913 0.00923 -0.33263
D107 -1.27746 0.00034 0.00000 0.06463 0.06541 -1.21205
D108 0.56512 0.00036 0.00000 0.04605 0.04633 0.61145
D109 3.14099 0.00011 0.00000 0.02491 0.02533 -3.11686
Item Value Threshold Converged?
Maximum Force 0.000497 0.000450 NO
RMS Force 0.000143 0.000300 YES
Maximum Displacement 0.098324 0.001800 NO
RMS Displacement 0.019629 0.001200 NO
Predicted change in Energy=-3.916046D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.810165 1.567557 -0.470208
2 1 0 -3.883948 1.572662 -0.403026
3 6 0 -2.129987 2.759286 -0.241796
4 1 0 -2.663353 3.691064 -0.312702
5 1 0 -1.097410 2.830319 -0.531851
6 6 0 -2.149740 0.348724 -0.356666
7 1 0 -1.127156 0.277921 -0.677110
8 1 0 -2.709841 -0.560195 -0.490386
9 6 0 -1.117558 1.463243 1.858474
10 1 0 -0.043972 1.485844 1.791467
11 6 0 -1.766014 0.254540 1.627616
12 1 0 -1.196518 -0.657245 1.672694
13 1 0 -2.787440 0.143063 1.939482
14 6 0 -1.809760 2.664360 1.746248
15 1 0 -2.842341 2.696929 2.042802
16 1 0 -1.286037 3.590803 1.906027
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.075895 0.000000
3 C 1.391055 2.123782 0.000000
4 H 2.134396 2.446557 1.075973 0.000000
5 H 2.128826 3.059918 1.074892 1.800302 0.000000
6 C 1.390901 2.123123 2.413378 3.381859 2.701186
7 H 2.130373 3.058003 2.711520 3.760617 2.556702
8 H 2.130211 2.436235 3.378902 4.255225 3.754629
9 C 2.880722 3.574811 2.667560 3.473713 2.753718
10 H 3.574028 4.423659 3.179194 4.018916 2.883601
11 C 2.686100 3.216613 3.146575 4.047191 3.427093
12 H 3.485058 4.062436 4.026080 5.000120 4.127099
13 H 2.799340 2.955237 3.469127 4.204289 4.023063
14 C 2.667670 3.180164 2.015906 2.453980 2.392639
15 H 2.755311 2.886347 2.393894 2.562956 3.113105
16 H 3.473181 4.019175 2.452920 2.613391 2.560696
6 7 8 9 10
6 C 0.000000
7 H 1.073953 0.000000
8 H 1.075977 1.800610 0.000000
9 C 2.685964 2.798976 3.485227 0.000000
10 H 3.215864 2.954021 4.062018 1.075913 0.000000
11 C 2.023238 2.391745 2.457750 1.390954 2.123296
12 H 2.457419 2.530005 2.641681 2.130074 2.436247
13 H 2.391914 3.101819 2.530781 2.130244 3.058036
14 C 3.146428 3.468963 4.026218 1.390835 2.123429
15 H 3.428004 4.023852 4.128372 2.128576 3.059537
16 H 4.046831 4.203930 5.000080 2.134751 2.446774
11 12 13 14 15
11 C 0.000000
12 H 1.075969 0.000000
13 H 1.073778 1.800750 0.000000
14 C 2.413135 3.378541 2.711114 0.000000
15 H 2.701134 3.754490 2.556545 1.074816 0.000000
16 H 3.382092 4.255394 3.760618 1.076156 1.799945
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 1.413152 -0.006495 0.278868
2 1 0 1.803171 -0.020244 1.281488
3 6 0 0.970237 -1.204418 -0.272347
4 1 0 1.297254 -2.134363 0.158907
5 1 0 0.802763 -1.256169 -1.332851
6 6 0 0.982177 1.208749 -0.242716
7 1 0 0.840537 1.300083 -1.303363
8 1 0 1.300624 2.120230 0.232174
9 6 0 -1.413042 -0.006164 -0.278976
10 1 0 -1.801982 -0.020098 -1.282031
11 6 0 -0.981932 1.208991 0.242844
12 1 0 -1.299864 2.120395 -0.232523
13 1 0 -0.840601 1.300142 1.303370
14 6 0 -0.970660 -1.203936 0.272441
15 1 0 -0.804758 -1.255978 1.333100
16 1 0 -1.296735 -2.134362 -0.158947
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5848319 4.0337829 2.4716304
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.6740950718 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.619233706 A.U. after 11 cycles
Convg = 0.3665D-08 -V/T = 2.0018
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 0.001891299 -0.001141991 0.000162231
2 1 0.000130097 0.000157189 -0.000088898
3 6 -0.000226038 -0.000530344 0.000517988
4 1 -0.000485359 -0.000232142 0.000133334
5 1 -0.000535643 -0.000115050 -0.000183386
6 6 -0.001320116 0.001482912 -0.000447970
7 1 0.000239330 0.000411034 0.000150138
8 1 0.000026160 -0.000063190 -0.000181481
9 6 -0.001785725 -0.001248645 -0.000304645
10 1 -0.000137507 0.000094513 0.000117384
11 6 0.001515501 0.001517296 0.000547920
12 1 -0.000066953 -0.000107597 0.000195932
13 1 -0.000357544 0.000380547 -0.000071249
14 6 0.000181046 -0.000068667 -0.000519816
15 1 0.000429514 -0.000159372 0.000085931
16 1 0.000501939 -0.000376493 -0.000113415
-------------------------------------------------------------------
Cartesian Forces: Max 0.001891299 RMS 0.000671948
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001097148 RMS 0.000170726
Search for a saddle point.
Step number 8 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Update second derivatives using D2CorX and points 7 8
ITU= 0 0 0 0 0 0 0 0
Eigenvalues --- -0.02538 0.00180 0.00640 0.00755 0.00846
Eigenvalues --- 0.00905 0.00928 0.01000 0.01142 0.01175
Eigenvalues --- 0.01215 0.01265 0.01293 0.01370 0.01441
Eigenvalues --- 0.01547 0.01680 0.01709 0.01985 0.02124
Eigenvalues --- 0.02984 0.03184 0.03557 0.04189 0.05241
Eigenvalues --- 0.05855 0.06124 0.07707 0.16912 0.21765
Eigenvalues --- 0.23952 0.25893 0.26367 0.27438 0.27861
Eigenvalues --- 0.28065 0.30833 0.30921 0.32013 0.33128
Eigenvalues --- 0.40415 0.40455
Eigenvectors required to have negative eigenvalues:
R12 R21 R22 R15 R26
1 -0.32126 0.28347 0.20434 -0.20058 0.19738
R14 R13 R17 D106 D88
1 -0.17449 -0.14441 -0.13548 -0.12561 0.12496
RFO step: Lambda0=1.186216674D-05 Lambda=-1.61253931D-04.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.01123276 RMS(Int)= 0.00017310
Iteration 2 RMS(Cart)= 0.00008964 RMS(Int)= 0.00009354
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009354
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03315 -0.00013 0.00000 0.00003 0.00003 2.03318
R2 2.62871 -0.00060 0.00000 -0.00317 -0.00295 2.62576
R3 2.62842 -0.00106 0.00000 -0.00266 -0.00249 2.62593
R4 5.44378 -0.00027 0.00000 -0.00304 -0.00305 5.44073
R5 5.07599 -0.00033 0.00000 -0.01537 -0.01546 5.06053
R6 5.28999 -0.00033 0.00000 -0.03407 -0.03411 5.25587
R7 5.04117 -0.00023 0.00000 0.01310 0.01291 5.05408
R8 5.20678 -0.00014 0.00000 0.03374 0.03362 5.24040
R9 2.03329 -0.00003 0.00000 0.00009 0.00015 2.03345
R10 2.03125 -0.00031 0.00000 -0.00127 -0.00125 2.03001
R11 5.04096 -0.00023 0.00000 0.01425 0.01407 5.05503
R12 3.80951 0.00004 0.00000 0.00652 0.00648 3.81599
R13 4.52380 -0.00008 0.00000 -0.00130 -0.00122 4.52259
R14 4.63535 0.00006 0.00000 0.00334 0.00340 4.63875
R15 4.63735 0.00005 0.00000 0.00178 0.00185 4.63920
R16 5.20377 -0.00012 0.00000 0.03869 0.03856 5.24233
R17 4.52143 -0.00007 0.00000 0.00212 0.00221 4.52364
R18 2.02948 0.00006 0.00000 0.00049 0.00053 2.03000
R19 2.03330 -0.00013 0.00000 0.00018 0.00022 2.03352
R20 5.07574 -0.00034 0.00000 -0.01550 -0.01559 5.06014
R21 3.82337 0.00031 0.00000 -0.00662 -0.00664 3.81673
R22 4.64385 0.00030 0.00000 -0.00366 -0.00360 4.64025
R23 4.52006 0.00010 0.00000 0.00122 0.00126 4.52132
R24 5.28930 -0.00036 0.00000 -0.03187 -0.03191 5.25739
R25 4.51974 0.00008 0.00000 0.00337 0.00340 4.52314
R26 4.64447 0.00030 0.00000 -0.00488 -0.00483 4.63964
R27 2.03318 -0.00014 0.00000 -0.00002 -0.00002 2.03316
R28 2.62852 -0.00110 0.00000 -0.00268 -0.00250 2.62602
R29 2.62830 -0.00048 0.00000 -0.00301 -0.00280 2.62550
R30 2.03329 -0.00012 0.00000 0.00021 0.00024 2.03353
R31 2.02915 0.00014 0.00000 0.00097 0.00100 2.03015
R32 2.03111 -0.00027 0.00000 -0.00110 -0.00108 2.03003
R33 2.03364 -0.00015 0.00000 -0.00025 -0.00018 2.03346
A1 2.06427 -0.00004 0.00000 -0.00152 -0.00147 2.06280
A2 2.06343 0.00002 0.00000 -0.00037 -0.00034 2.06309
A3 2.13661 -0.00007 0.00000 -0.00097 -0.00100 2.13561
A4 1.91932 0.00003 0.00000 -0.00931 -0.00933 1.90999
A5 1.52755 -0.00003 0.00000 -0.01159 -0.01155 1.51600
A6 1.89699 -0.00002 0.00000 0.00864 0.00862 1.90561
A7 1.50019 0.00003 0.00000 0.01054 0.01058 1.51076
A8 2.10035 0.00001 0.00000 0.00189 0.00177 2.10213
A9 1.67143 -0.00016 0.00000 0.00684 0.00672 1.67815
A10 1.86569 -0.00013 0.00000 0.00059 0.00039 1.86608
A11 1.68544 -0.00007 0.00000 -0.00520 -0.00530 1.68014
A12 1.86531 -0.00010 0.00000 0.00054 0.00038 1.86569
A13 0.76837 -0.00012 0.00000 0.00129 0.00133 0.76970
A14 0.77335 -0.00012 0.00000 -0.00264 -0.00259 0.77076
A15 0.93516 -0.00024 0.00000 -0.00011 -0.00006 0.93509
A16 1.03862 -0.00025 0.00000 -0.00089 -0.00084 1.03778
A17 1.03674 -0.00019 0.00000 0.00026 0.00030 1.03703
A18 0.95644 -0.00023 0.00000 -0.00062 -0.00057 0.95587
A19 2.08139 -0.00004 0.00000 -0.00392 -0.00398 2.07741
A20 2.07376 -0.00008 0.00000 0.00000 0.00008 2.07384
A21 2.21733 0.00002 0.00000 0.00470 0.00428 2.22162
A22 1.98360 0.00005 0.00000 0.00354 0.00355 1.98715
A23 2.29263 -0.00007 0.00000 -0.00553 -0.00574 2.28690
A24 1.50870 0.00003 0.00000 -0.01461 -0.01449 1.49420
A25 1.50544 0.00009 0.00000 0.01032 0.01055 1.51599
A26 2.14731 -0.00002 0.00000 -0.00320 -0.00339 2.14392
A27 1.45390 0.00003 0.00000 -0.01352 -0.01338 1.44051
A28 0.86175 -0.00014 0.00000 -0.00240 -0.00232 0.85944
A29 0.85623 -0.00012 0.00000 -0.00367 -0.00360 0.85263
A30 0.76059 -0.00006 0.00000 0.00054 0.00054 0.76113
A31 2.07776 0.00004 0.00000 -0.00457 -0.00451 2.07324
A32 2.07479 0.00000 0.00000 0.00199 0.00196 2.07674
A33 2.22725 -0.00001 0.00000 -0.00283 -0.00310 2.22415
A34 1.98546 -0.00003 0.00000 0.00172 0.00172 1.98717
A35 1.42030 -0.00008 0.00000 0.01529 0.01538 1.43568
A36 2.13485 -0.00011 0.00000 0.00805 0.00781 2.14266
A37 2.28240 -0.00015 0.00000 0.00341 0.00330 2.28570
A38 1.52953 0.00006 0.00000 -0.00945 -0.00933 1.52021
A39 1.47855 0.00003 0.00000 0.01104 0.01114 1.48970
A40 0.84964 -0.00023 0.00000 0.00220 0.00224 0.85187
A41 0.85852 -0.00015 0.00000 0.00031 0.00037 0.85889
A42 0.76045 -0.00005 0.00000 0.00078 0.00078 0.76123
A43 0.77364 -0.00015 0.00000 -0.00308 -0.00304 0.77061
A44 0.76847 -0.00013 0.00000 0.00097 0.00101 0.76948
A45 2.13553 -0.00007 0.00000 0.00107 0.00103 2.13656
A46 0.93530 -0.00026 0.00000 -0.00041 -0.00036 0.93495
A47 1.03701 -0.00022 0.00000 -0.00056 -0.00052 1.03648
A48 1.89597 0.00000 0.00000 0.01022 0.01019 1.90616
A49 1.68563 -0.00008 0.00000 -0.00523 -0.00531 1.68032
A50 1.03902 -0.00027 0.00000 -0.00175 -0.00170 1.03732
A51 0.95686 -0.00026 0.00000 -0.00186 -0.00182 0.95505
A52 1.49894 0.00005 0.00000 0.01251 0.01253 1.51148
A53 1.86580 -0.00012 0.00000 -0.00026 -0.00041 1.86539
A54 1.91858 0.00002 0.00000 -0.00782 -0.00785 1.91073
A55 1.67151 -0.00016 0.00000 0.00642 0.00629 1.67779
A56 1.52668 -0.00002 0.00000 -0.00987 -0.00981 1.51687
A57 1.86598 -0.00015 0.00000 -0.00054 -0.00077 1.86521
A58 2.06361 0.00001 0.00000 -0.00066 -0.00062 2.06299
A59 2.06399 -0.00003 0.00000 -0.00148 -0.00142 2.06257
A60 2.10021 0.00001 0.00000 0.00247 0.00234 2.10255
A61 0.85857 -0.00016 0.00000 -0.00004 0.00001 0.85858
A62 0.84962 -0.00022 0.00000 0.00212 0.00216 0.85178
A63 2.28193 -0.00015 0.00000 0.00417 0.00405 2.28598
A64 0.76035 -0.00006 0.00000 0.00077 0.00078 0.76113
A65 1.47794 0.00005 0.00000 0.01227 0.01237 1.49031
A66 2.13527 -0.00014 0.00000 0.00622 0.00597 2.14124
A67 2.22701 0.00000 0.00000 -0.00274 -0.00301 2.22400
A68 1.52923 0.00005 0.00000 -0.00886 -0.00874 1.52049
A69 1.42081 -0.00010 0.00000 0.01358 0.01367 1.43448
A70 2.07450 0.00001 0.00000 0.00258 0.00253 2.07703
A71 2.07770 0.00007 0.00000 -0.00421 -0.00414 2.07357
A72 1.98596 -0.00006 0.00000 0.00113 0.00114 1.98710
A73 0.85590 -0.00012 0.00000 -0.00329 -0.00323 0.85267
A74 0.86201 -0.00017 0.00000 -0.00264 -0.00255 0.85946
A75 2.29136 -0.00005 0.00000 -0.00428 -0.00450 2.28687
A76 0.76075 -0.00005 0.00000 0.00035 0.00036 0.76111
A77 2.21696 0.00002 0.00000 0.00557 0.00516 2.22212
A78 1.45519 0.00001 0.00000 -0.01559 -0.01547 1.43972
A79 1.50442 0.00012 0.00000 0.01113 0.01135 1.51577
A80 2.14913 -0.00005 0.00000 -0.00582 -0.00599 2.14314
A81 1.50751 0.00007 0.00000 -0.01335 -0.01323 1.49429
A82 2.07377 -0.00008 0.00000 0.00025 0.00034 2.07412
A83 2.08205 -0.00006 0.00000 -0.00428 -0.00432 2.07772
A84 1.98284 0.00008 0.00000 0.00387 0.00386 1.98670
D1 -0.33276 -0.00001 0.00000 0.01421 0.01425 -0.31851
D2 -2.88804 0.00010 0.00000 0.01376 0.01372 -2.87432
D3 1.57327 0.00011 0.00000 0.03000 0.03001 1.60328
D4 -3.11769 0.00002 0.00000 0.01432 0.01444 -3.10324
D5 0.61022 0.00013 0.00000 0.01386 0.01392 0.62413
D6 -1.21166 0.00014 0.00000 0.03010 0.03021 -1.18145
D7 -2.36368 0.00008 0.00000 0.02149 0.02161 -2.34207
D8 1.36422 0.00019 0.00000 0.02103 0.02109 1.38531
D9 -0.45765 0.00020 0.00000 0.03727 0.03738 -0.42028
D10 -2.01586 0.00011 0.00000 0.02826 0.02832 -1.98754
D11 1.71204 0.00023 0.00000 0.02780 0.02780 1.73984
D12 -0.10983 0.00023 0.00000 0.04404 0.04409 -0.06575
D13 2.85853 0.00002 0.00000 0.00983 0.00987 2.86839
D14 0.30401 0.00002 0.00000 0.01086 0.01084 0.31485
D15 -1.64087 -0.00007 0.00000 0.02593 0.02594 -1.61493
D16 -0.63956 -0.00003 0.00000 0.00950 0.00945 -0.63011
D17 3.08911 -0.00003 0.00000 0.01052 0.01042 3.09953
D18 1.14423 -0.00012 0.00000 0.02560 0.02552 1.16975
D19 -1.41169 -0.00003 0.00000 0.01666 0.01661 -1.39508
D20 2.31698 -0.00004 0.00000 0.01768 0.01758 2.33457
D21 0.37210 -0.00012 0.00000 0.03275 0.03269 0.40479
D22 -1.77463 0.00000 0.00000 0.02252 0.02253 -1.75211
D23 1.95404 0.00000 0.00000 0.02355 0.02350 1.97754
D24 0.00916 -0.00009 0.00000 0.03862 0.03860 0.04776
D25 -2.41957 -0.00003 0.00000 -0.00043 -0.00042 -2.41999
D26 2.42032 0.00016 0.00000 0.00079 0.00081 2.42113
D27 -3.11112 0.00000 0.00000 -0.02416 -0.02417 -3.13529
D28 3.11229 0.00012 0.00000 0.02373 0.02375 3.13604
D29 1.66899 0.00031 0.00000 0.02495 0.02498 1.69397
D30 2.42074 0.00015 0.00000 0.00000 0.00000 2.42073
D31 -1.72796 -0.00006 0.00000 0.02393 0.02394 -1.70402
D32 3.11193 0.00012 0.00000 0.02516 0.02517 3.13710
D33 -2.41951 -0.00003 0.00000 0.00020 0.00019 -2.41933
D34 2.45432 0.00011 0.00000 0.00836 0.00835 2.46267
D35 1.42522 0.00000 0.00000 0.00826 0.00829 1.43352
D36 2.01616 -0.00005 0.00000 -0.02555 -0.02558 1.99058
D37 -1.68377 -0.00001 0.00000 0.00675 0.00671 -1.67707
D38 -2.71287 -0.00012 0.00000 0.00665 0.00665 -2.70622
D39 -2.12194 -0.00017 0.00000 -0.02716 -0.02722 -2.14916
D40 -2.10182 0.00001 0.00000 0.02570 0.02567 -2.07616
D41 -3.13092 -0.00010 0.00000 0.02560 0.02561 -3.10531
D42 -2.53999 -0.00015 0.00000 -0.00821 -0.00826 -2.54825
D43 -2.56389 -0.00002 0.00000 0.02829 0.02826 -2.53562
D44 2.69020 -0.00013 0.00000 0.02819 0.02821 2.71841
D45 -3.00205 -0.00018 0.00000 -0.00562 -0.00567 -3.00772
D46 -1.44931 0.00009 0.00000 0.01217 0.01212 -1.43719
D47 -2.47425 0.00002 0.00000 0.00880 0.00881 -2.46545
D48 -1.94610 -0.00012 0.00000 -0.03230 -0.03226 -1.97836
D49 2.69082 0.00010 0.00000 0.01200 0.01199 2.70282
D50 1.66588 0.00004 0.00000 0.00863 0.00868 1.67456
D51 2.19403 -0.00011 0.00000 -0.03247 -0.03239 2.16164
D52 3.06330 0.00009 0.00000 0.02982 0.02980 3.09310
D53 2.03836 0.00003 0.00000 0.02644 0.02648 2.06484
D54 2.56651 -0.00012 0.00000 -0.01465 -0.01459 2.55193
D55 -2.76425 0.00021 0.00000 0.03276 0.03274 -2.73150
D56 2.49400 0.00014 0.00000 0.02939 0.02942 2.52342
D57 3.02215 0.00000 0.00000 -0.01171 -0.01164 3.01051
D58 2.56593 -0.00007 0.00000 -0.01440 -0.01432 2.55161
D59 3.02160 0.00004 0.00000 -0.01140 -0.01131 3.01029
D60 -1.94690 -0.00009 0.00000 -0.03132 -0.03126 -1.97816
D61 2.19331 -0.00007 0.00000 -0.03172 -0.03163 2.16168
D62 2.03857 0.00005 0.00000 0.02639 0.02643 2.06500
D63 2.49424 0.00016 0.00000 0.02940 0.02944 2.52367
D64 -2.47426 0.00002 0.00000 0.00948 0.00949 -2.46477
D65 1.66595 0.00005 0.00000 0.00908 0.00912 1.67507
D66 3.06325 0.00009 0.00000 0.03008 0.03006 3.09331
D67 -2.76427 0.00020 0.00000 0.03309 0.03307 -2.73120
D68 -1.44958 0.00006 0.00000 0.01317 0.01312 -1.43645
D69 2.69064 0.00009 0.00000 0.01277 0.01275 2.70338
D70 -2.05927 -0.00001 0.00000 0.02416 0.02416 -2.03511
D71 -0.87599 -0.00006 0.00000 -0.02075 -0.02078 -0.89677
D72 -2.54049 -0.00013 0.00000 -0.00785 -0.00789 -2.54839
D73 -3.00264 -0.00015 0.00000 -0.00521 -0.00524 -3.00788
D74 2.01640 -0.00005 0.00000 -0.02610 -0.02611 1.99029
D75 -2.12223 -0.00016 0.00000 -0.02734 -0.02739 -2.14962
D76 -3.13107 -0.00009 0.00000 0.02543 0.02543 -3.10563
D77 2.68997 -0.00011 0.00000 0.02807 0.02809 2.71806
D78 1.42582 -0.00001 0.00000 0.00718 0.00722 1.43304
D79 -2.71281 -0.00012 0.00000 0.00594 0.00594 -2.70687
D80 -2.10182 0.00003 0.00000 0.02532 0.02528 -2.07654
D81 -2.56397 0.00000 0.00000 0.02796 0.02794 -2.53603
D82 2.45507 0.00010 0.00000 0.00707 0.00706 2.46213
D83 -1.68356 -0.00001 0.00000 0.00583 0.00579 -1.67777
D84 2.00248 -0.00002 0.00000 0.02330 0.02331 2.02580
D85 0.92618 0.00010 0.00000 -0.02110 -0.02108 0.90510
D86 0.37255 -0.00012 0.00000 0.03158 0.03153 0.40409
D87 2.31645 -0.00003 0.00000 0.01812 0.01802 2.33448
D88 -1.41176 -0.00003 0.00000 0.01759 0.01754 -1.39421
D89 0.00951 -0.00007 0.00000 0.03747 0.03745 0.04696
D90 1.95341 0.00002 0.00000 0.02400 0.02394 1.97735
D91 -1.77480 0.00002 0.00000 0.02347 0.02346 -1.75134
D92 -1.63938 -0.00007 0.00000 0.02299 0.02301 -1.61637
D93 0.30452 0.00001 0.00000 0.00952 0.00950 0.31402
D94 2.85950 0.00002 0.00000 0.00899 0.00902 2.86852
D95 1.14492 -0.00011 0.00000 0.02370 0.02364 1.16856
D96 3.08882 -0.00003 0.00000 0.01023 0.01012 3.09895
D97 -0.63939 -0.00002 0.00000 0.00971 0.00965 -0.62974
D98 -0.45780 0.00022 0.00000 0.03790 0.03803 -0.41977
D99 1.36570 0.00017 0.00000 0.01952 0.01958 1.38529
D100 -2.36261 0.00008 0.00000 0.02050 0.02063 -2.34198
D101 -0.10996 0.00024 0.00000 0.04477 0.04482 -0.06513
D102 1.71355 0.00020 0.00000 0.02639 0.02638 1.73992
D103 -2.01477 0.00010 0.00000 0.02737 0.02743 -1.98734
D104 1.57218 0.00012 0.00000 0.03214 0.03218 1.60435
D105 -2.88751 0.00008 0.00000 0.01377 0.01373 -2.87378
D106 -0.33263 -0.00002 0.00000 0.01475 0.01478 -0.31785
D107 -1.21205 0.00016 0.00000 0.03127 0.03139 -1.18065
D108 0.61145 0.00011 0.00000 0.01289 0.01295 0.62440
D109 -3.11686 0.00002 0.00000 0.01387 0.01400 -3.10286
Item Value Threshold Converged?
Maximum Force 0.001097 0.000450 NO
RMS Force 0.000171 0.000300 YES
Maximum Displacement 0.057781 0.001800 NO
RMS Displacement 0.011233 0.001200 NO
Predicted change in Energy=-8.000573D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.808244 1.561554 -0.470701
2 1 0 -3.882089 1.555752 -0.404321
3 6 0 -2.142903 2.759683 -0.241565
4 1 0 -2.693522 3.682292 -0.300774
5 1 0 -1.115218 2.847034 -0.541912
6 6 0 -2.136635 0.350357 -0.357180
7 1 0 -1.110246 0.296697 -0.669619
8 1 0 -2.683874 -0.564917 -0.501316
9 6 0 -1.119649 1.457111 1.858892
10 1 0 -0.045776 1.468580 1.793810
11 6 0 -1.778711 0.255637 1.628319
12 1 0 -1.222232 -0.663738 1.683658
13 1 0 -2.804757 0.161380 1.932435
14 6 0 -1.796696 2.665033 1.745617
15 1 0 -2.825228 2.713232 2.051886
16 1 0 -1.255461 3.583187 1.893835
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.075911 0.000000
3 C 1.389494 2.121487 0.000000
4 H 2.130626 2.438358 1.076055 0.000000
5 H 2.126938 3.056455 1.074233 1.801901 0.000000
6 C 1.389584 2.121747 2.412107 3.378624 2.703852
7 H 2.126647 3.055932 2.704794 3.755671 2.553537
8 H 2.130325 2.437697 3.378326 4.251952 3.755495
9 C 2.879108 3.572526 2.675007 3.477451 2.774124
10 H 3.573217 4.422294 3.194940 4.037123 2.915380
11 C 2.677917 3.200957 3.146324 4.037356 3.444628
12 H 3.479744 4.044828 4.034097 4.999065 4.158141
13 H 2.781287 2.926661 3.451885 4.170902 4.023639
14 C 2.674501 3.193995 2.019334 2.454960 2.393809
15 H 2.773102 2.913704 2.393250 2.547830 3.109634
16 H 3.476948 4.036235 2.454720 2.625672 2.548422
6 7 8 9 10
6 C 0.000000
7 H 1.074232 0.000000
8 H 1.076091 1.801947 0.000000
9 C 2.677712 2.782088 3.479365 0.000000
10 H 3.201386 2.928291 4.045031 1.075904 0.000000
11 C 2.019725 2.393544 2.455194 1.389628 2.121717
12 H 2.455512 2.544187 2.630641 2.130548 2.437819
13 H 2.392579 3.108112 2.542688 2.126951 3.056136
14 C 3.145638 3.451607 4.033407 1.389353 2.121213
15 H 3.443971 4.023356 4.157533 2.126990 3.056323
16 H 4.036673 4.170540 4.998388 2.130696 2.438218
11 12 13 14 15
11 C 0.000000
12 H 1.076096 0.000000
13 H 1.074309 1.801970 0.000000
14 C 2.412317 3.378545 2.705434 0.000000
15 H 2.704510 3.756210 2.554729 1.074245 0.000000
16 H 3.378887 4.252253 3.756405 1.076063 1.801658
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 1.412340 0.002699 0.278248
2 1 0 1.801847 0.001027 1.281177
3 6 0 0.979171 -1.202991 -0.259685
4 1 0 1.304724 -2.123485 0.192643
5 1 0 0.824823 -1.271037 -1.320591
6 6 0 0.973969 1.209104 -0.254068
7 1 0 0.824843 1.282494 -1.315364
8 1 0 1.293179 2.128433 0.205182
9 6 0 -1.412537 -0.005048 -0.277876
10 1 0 -1.802979 -0.009101 -1.280426
11 6 0 -0.980844 1.204079 0.253839
12 1 0 -1.305198 2.121563 -0.205509
13 1 0 -0.830908 1.278838 1.315004
14 6 0 -0.972255 -1.208216 0.259563
15 1 0 -0.816880 -1.275846 1.320358
16 1 0 -1.292523 -2.130651 -0.192600
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5905168 4.0354636 2.4726843
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.7730700371 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.619317587 A.U. after 11 cycles
Convg = 0.2908D-08 -V/T = 2.0017
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 0.000078728 -0.000058359 0.000195825
2 1 0.000044150 0.000008624 -0.000036682
3 6 -0.000427070 -0.000175916 -0.000057393
4 1 0.000034579 -0.000043556 -0.000078009
5 1 0.000033133 0.000099598 0.000101219
6 6 -0.000284357 0.000180461 -0.000111561
7 1 0.000091758 -0.000128322 0.000195334
8 1 0.000092075 0.000052950 -0.000123604
9 6 0.000040762 -0.000154017 -0.000190070
10 1 -0.000033651 -0.000014316 0.000019601
11 6 0.000160372 0.000254807 0.000039875
12 1 -0.000073624 0.000066540 0.000136450
13 1 -0.000010057 -0.000086079 -0.000151276
14 6 0.000269020 0.000007832 0.000032322
15 1 -0.000024808 0.000074416 -0.000071021
16 1 0.000008987 -0.000084664 0.000098992
-------------------------------------------------------------------
Cartesian Forces: Max 0.000427070 RMS 0.000131491
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000129540 RMS 0.000032691
Search for a saddle point.
Step number 9 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Update second derivatives using D2CorX and points 8 9
ITU= 0 0 0 0 0 0 0 0 0
Eigenvalues --- -0.02534 0.00154 0.00640 0.00753 0.00845
Eigenvalues --- 0.00905 0.00927 0.01000 0.01142 0.01175
Eigenvalues --- 0.01214 0.01267 0.01291 0.01369 0.01440
Eigenvalues --- 0.01548 0.01680 0.01708 0.01984 0.02123
Eigenvalues --- 0.02983 0.03182 0.03553 0.04187 0.05232
Eigenvalues --- 0.05843 0.06125 0.07688 0.16891 0.21725
Eigenvalues --- 0.23912 0.25859 0.26344 0.27355 0.27814
Eigenvalues --- 0.28023 0.30807 0.30894 0.31950 0.33070
Eigenvalues --- 0.40414 0.40455
Eigenvectors required to have negative eigenvalues:
R12 R21 R22 R15 R26
1 -0.32175 0.28325 0.20388 -0.20087 0.19680
R14 R13 R17 D106 D88
1 -0.17495 -0.14480 -0.13596 -0.12549 0.12487
RFO step: Lambda0=3.053849710D-08 Lambda=-1.30205884D-05.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00318487 RMS(Int)= 0.00001449
Iteration 2 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000773
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000773
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03318 -0.00005 0.00000 -0.00007 -0.00007 2.03311
R2 2.62576 -0.00013 0.00000 -0.00029 -0.00028 2.62548
R3 2.62593 -0.00010 0.00000 0.00017 0.00018 2.62611
R4 5.44073 0.00000 0.00000 -0.00013 -0.00013 5.44059
R5 5.06053 -0.00004 0.00000 -0.00290 -0.00291 5.05762
R6 5.25587 -0.00004 0.00000 -0.01063 -0.01063 5.24524
R7 5.05408 -0.00001 0.00000 0.00539 0.00538 5.05945
R8 5.24040 -0.00001 0.00000 0.00901 0.00900 5.24940
R9 2.03345 -0.00006 0.00000 -0.00003 -0.00003 2.03342
R10 2.03001 0.00007 0.00000 -0.00010 -0.00009 2.02992
R11 5.05503 0.00000 0.00000 0.00486 0.00485 5.05988
R12 3.81599 0.00003 0.00000 0.00315 0.00315 3.81914
R13 4.52259 -0.00003 0.00000 -0.00231 -0.00231 4.52028
R14 4.63875 0.00005 0.00000 0.00717 0.00718 4.64593
R15 4.63920 0.00002 0.00000 0.00594 0.00595 4.64516
R16 5.24233 -0.00001 0.00000 0.00774 0.00774 5.25007
R17 4.52364 -0.00003 0.00000 -0.00335 -0.00335 4.52029
R18 2.03000 0.00007 0.00000 -0.00056 -0.00056 2.02944
R19 2.03352 -0.00008 0.00000 -0.00024 -0.00023 2.03329
R20 5.06014 -0.00003 0.00000 -0.00156 -0.00157 5.05857
R21 3.81673 0.00004 0.00000 0.00112 0.00112 3.81784
R22 4.64025 0.00003 0.00000 0.00449 0.00449 4.64474
R23 4.52132 -0.00004 0.00000 -0.00207 -0.00206 4.51926
R24 5.25739 -0.00004 0.00000 -0.01086 -0.01086 5.24652
R25 4.52314 -0.00004 0.00000 -0.00413 -0.00412 4.51902
R26 4.63964 0.00004 0.00000 0.00486 0.00486 4.64451
R27 2.03316 -0.00003 0.00000 -0.00007 -0.00007 2.03309
R28 2.62602 -0.00013 0.00000 0.00011 0.00012 2.62614
R29 2.62550 -0.00004 0.00000 0.00000 0.00001 2.62550
R30 2.03353 -0.00009 0.00000 -0.00025 -0.00025 2.03328
R31 2.03015 0.00002 0.00000 -0.00032 -0.00032 2.02983
R32 2.03003 0.00005 0.00000 -0.00003 -0.00002 2.03001
R33 2.03346 -0.00008 0.00000 0.00005 0.00005 2.03352
A1 2.06280 -0.00001 0.00000 -0.00001 -0.00001 2.06279
A2 2.06309 0.00001 0.00000 -0.00058 -0.00057 2.06252
A3 2.13561 0.00001 0.00000 0.00203 0.00203 2.13764
A4 1.90999 0.00001 0.00000 -0.00092 -0.00092 1.90907
A5 1.51600 0.00001 0.00000 -0.00147 -0.00146 1.51453
A6 1.90561 0.00002 0.00000 0.00456 0.00456 1.91017
A7 1.51076 0.00001 0.00000 0.00507 0.00508 1.51584
A8 2.10213 0.00000 0.00000 0.00152 0.00151 2.10363
A9 1.67815 -0.00002 0.00000 0.00203 0.00202 1.68017
A10 1.86608 0.00001 0.00000 0.00121 0.00119 1.86727
A11 1.68014 -0.00002 0.00000 -0.00065 -0.00066 1.67948
A12 1.86569 0.00001 0.00000 0.00135 0.00134 1.86703
A13 0.76970 0.00001 0.00000 0.00120 0.00121 0.77090
A14 0.77076 0.00001 0.00000 -0.00026 -0.00026 0.77050
A15 0.93509 -0.00003 0.00000 0.00003 0.00003 0.93512
A16 1.03778 -0.00001 0.00000 0.00032 0.00032 1.03810
A17 1.03703 0.00000 0.00000 0.00130 0.00131 1.03834
A18 0.95587 0.00001 0.00000 0.00174 0.00174 0.95761
A19 2.07741 0.00000 0.00000 -0.00109 -0.00109 2.07632
A20 2.07384 0.00005 0.00000 0.00195 0.00195 2.07580
A21 2.22162 0.00000 0.00000 0.00038 0.00035 2.22197
A22 1.98715 -0.00005 0.00000 -0.00080 -0.00080 1.98635
A23 2.28690 0.00001 0.00000 0.00102 0.00101 2.28790
A24 1.49420 0.00000 0.00000 -0.00193 -0.00192 1.49229
A25 1.51599 0.00003 0.00000 0.00549 0.00549 1.52148
A26 2.14392 -0.00005 0.00000 -0.00389 -0.00392 2.14000
A27 1.44051 -0.00006 0.00000 -0.00652 -0.00650 1.43401
A28 0.85944 0.00001 0.00000 -0.00004 -0.00004 0.85940
A29 0.85263 -0.00003 0.00000 -0.00149 -0.00148 0.85115
A30 0.76113 -0.00002 0.00000 -0.00057 -0.00057 0.76056
A31 2.07324 0.00010 0.00000 0.00304 0.00304 2.07628
A32 2.07674 -0.00002 0.00000 -0.00042 -0.00043 2.07631
A33 2.22415 -0.00003 0.00000 -0.00263 -0.00265 2.22150
A34 1.98717 -0.00007 0.00000 -0.00122 -0.00121 1.98596
A35 1.43568 -0.00008 0.00000 -0.00079 -0.00079 1.43490
A36 2.14266 -0.00006 0.00000 -0.00236 -0.00235 2.14030
A37 2.28570 0.00001 0.00000 0.00297 0.00296 2.28866
A38 1.52021 0.00004 0.00000 0.00060 0.00062 1.52082
A39 1.48970 0.00000 0.00000 0.00380 0.00380 1.49350
A40 0.85187 -0.00005 0.00000 -0.00038 -0.00037 0.85150
A41 0.85889 0.00001 0.00000 0.00088 0.00088 0.85977
A42 0.76123 -0.00003 0.00000 -0.00061 -0.00061 0.76062
A43 0.77061 0.00000 0.00000 -0.00012 -0.00012 0.77049
A44 0.76948 0.00002 0.00000 0.00140 0.00140 0.77088
A45 2.13656 0.00001 0.00000 0.00147 0.00146 2.13802
A46 0.93495 -0.00004 0.00000 0.00008 0.00009 0.93503
A47 1.03648 0.00001 0.00000 0.00187 0.00187 1.03835
A48 1.90616 0.00003 0.00000 0.00432 0.00432 1.91048
A49 1.68032 -0.00004 0.00000 -0.00121 -0.00122 1.67910
A50 1.03732 -0.00001 0.00000 0.00072 0.00072 1.03804
A51 0.95505 0.00002 0.00000 0.00270 0.00271 0.95775
A52 1.51148 0.00001 0.00000 0.00474 0.00474 1.51622
A53 1.86539 0.00000 0.00000 0.00126 0.00124 1.86664
A54 1.91073 0.00001 0.00000 -0.00138 -0.00138 1.90935
A55 1.67779 -0.00002 0.00000 0.00220 0.00219 1.67998
A56 1.51687 -0.00001 0.00000 -0.00189 -0.00189 1.51498
A57 1.86521 0.00002 0.00000 0.00193 0.00192 1.86713
A58 2.06299 0.00002 0.00000 -0.00040 -0.00039 2.06260
A59 2.06257 0.00001 0.00000 0.00029 0.00028 2.06286
A60 2.10255 -0.00002 0.00000 0.00088 0.00087 2.10342
A61 0.85858 0.00003 0.00000 0.00139 0.00139 0.85997
A62 0.85178 -0.00004 0.00000 -0.00015 -0.00015 0.85163
A63 2.28598 0.00001 0.00000 0.00300 0.00299 2.28897
A64 0.76113 -0.00002 0.00000 -0.00060 -0.00060 0.76053
A65 1.49031 -0.00002 0.00000 0.00326 0.00326 1.49357
A66 2.14124 -0.00003 0.00000 -0.00099 -0.00099 2.14025
A67 2.22400 -0.00001 0.00000 -0.00197 -0.00199 2.22201
A68 1.52049 0.00004 0.00000 0.00043 0.00044 1.52094
A69 1.43448 -0.00005 0.00000 0.00050 0.00050 1.43499
A70 2.07703 -0.00003 0.00000 -0.00075 -0.00075 2.07628
A71 2.07357 0.00010 0.00000 0.00215 0.00216 2.07572
A72 1.98710 -0.00006 0.00000 -0.00091 -0.00091 1.98619
A73 0.85267 -0.00004 0.00000 -0.00141 -0.00140 0.85127
A74 0.85946 0.00000 0.00000 0.00003 0.00003 0.85949
A75 2.28687 0.00001 0.00000 0.00156 0.00154 2.28841
A76 0.76111 -0.00001 0.00000 -0.00053 -0.00053 0.76058
A77 2.22212 -0.00002 0.00000 0.00018 0.00015 2.22227
A78 1.43972 -0.00004 0.00000 -0.00577 -0.00575 1.43396
A79 1.51577 0.00005 0.00000 0.00606 0.00607 1.52183
A80 2.14314 -0.00003 0.00000 -0.00317 -0.00320 2.13994
A81 1.49429 0.00001 0.00000 -0.00164 -0.00163 1.49266
A82 2.07412 0.00004 0.00000 0.00145 0.00145 2.07557
A83 2.07772 -0.00001 0.00000 -0.00155 -0.00155 2.07617
A84 1.98670 -0.00003 0.00000 -0.00032 -0.00032 1.98638
D1 -0.31851 -0.00001 0.00000 0.00347 0.00347 -0.31504
D2 -2.87432 0.00000 0.00000 0.00362 0.00362 -2.87070
D3 1.60328 0.00004 0.00000 0.01108 0.01107 1.61436
D4 -3.10324 -0.00002 0.00000 0.00069 0.00070 -3.10254
D5 0.62413 -0.00001 0.00000 0.00084 0.00084 0.62498
D6 -1.18145 0.00003 0.00000 0.00830 0.00830 -1.17315
D7 -2.34207 -0.00001 0.00000 0.00326 0.00327 -2.33879
D8 1.38531 0.00000 0.00000 0.00341 0.00342 1.38873
D9 -0.42028 0.00004 0.00000 0.01087 0.01087 -0.40940
D10 -1.98754 -0.00002 0.00000 0.00453 0.00454 -1.98299
D11 1.73984 -0.00001 0.00000 0.00468 0.00469 1.74453
D12 -0.06575 0.00003 0.00000 0.01214 0.01214 -0.05360
D13 2.86839 0.00002 0.00000 0.00366 0.00366 2.87206
D14 0.31485 0.00001 0.00000 0.00150 0.00150 0.31636
D15 -1.61493 -0.00002 0.00000 0.00332 0.00332 -1.61161
D16 -0.63011 0.00003 0.00000 0.00655 0.00655 -0.62356
D17 3.09953 0.00002 0.00000 0.00440 0.00439 3.10392
D18 1.16975 -0.00001 0.00000 0.00622 0.00620 1.17595
D19 -1.39508 0.00003 0.00000 0.00847 0.00847 -1.38660
D20 2.33457 0.00003 0.00000 0.00632 0.00631 2.34088
D21 0.40479 0.00000 0.00000 0.00814 0.00813 0.41291
D22 -1.75211 0.00003 0.00000 0.01025 0.01026 -1.74184
D23 1.97754 0.00003 0.00000 0.00810 0.00810 1.98564
D24 0.04776 0.00000 0.00000 0.00992 0.00991 0.05767
D25 -2.41999 0.00001 0.00000 0.00073 0.00072 -2.41927
D26 2.42113 -0.00002 0.00000 -0.00270 -0.00271 2.41842
D27 -3.13529 -0.00001 0.00000 -0.00790 -0.00790 3.13999
D28 3.13604 0.00001 0.00000 0.00653 0.00652 -3.14063
D29 1.69397 -0.00002 0.00000 0.00309 0.00309 1.69706
D30 2.42073 -0.00001 0.00000 -0.00210 -0.00210 2.41863
D31 -1.70402 0.00001 0.00000 0.00862 0.00862 -1.69541
D32 3.13710 -0.00001 0.00000 0.00519 0.00518 -3.14090
D33 -2.41933 0.00000 0.00000 0.00000 -0.00001 -2.41933
D34 2.46267 -0.00001 0.00000 -0.00073 -0.00073 2.46195
D35 1.43352 0.00001 0.00000 0.00075 0.00075 1.43427
D36 1.99058 -0.00001 0.00000 -0.00744 -0.00744 1.98314
D37 -1.67707 -0.00002 0.00000 -0.00007 -0.00008 -1.67715
D38 -2.70622 0.00000 0.00000 0.00140 0.00140 -2.70482
D39 -2.14916 -0.00002 0.00000 -0.00678 -0.00679 -2.15595
D40 -2.07616 -0.00001 0.00000 0.00567 0.00567 -2.07048
D41 -3.10531 0.00001 0.00000 0.00715 0.00715 -3.09816
D42 -2.54825 -0.00001 0.00000 -0.00104 -0.00104 -2.54929
D43 -2.53562 -0.00002 0.00000 0.00661 0.00661 -2.52902
D44 2.71841 0.00000 0.00000 0.00808 0.00808 2.72649
D45 -3.00772 -0.00002 0.00000 -0.00010 -0.00011 -3.00782
D46 -1.43719 0.00001 0.00000 0.00362 0.00362 -1.43357
D47 -2.46545 0.00001 0.00000 0.00370 0.00371 -2.46174
D48 -1.97836 0.00000 0.00000 -0.00774 -0.00774 -1.98611
D49 2.70282 0.00000 0.00000 0.00296 0.00296 2.70577
D50 1.67456 0.00000 0.00000 0.00304 0.00304 1.67760
D51 2.16164 -0.00001 0.00000 -0.00840 -0.00841 2.15323
D52 3.09310 0.00001 0.00000 0.00791 0.00791 3.10101
D53 2.06484 0.00001 0.00000 0.00799 0.00799 2.07284
D54 2.55193 0.00000 0.00000 -0.00346 -0.00346 2.54847
D55 -2.73150 0.00001 0.00000 0.00805 0.00805 -2.72346
D56 2.52342 0.00002 0.00000 0.00813 0.00813 2.53156
D57 3.01051 0.00001 0.00000 -0.00331 -0.00332 3.00719
D58 2.55161 0.00003 0.00000 -0.00317 -0.00317 2.54844
D59 3.01029 0.00004 0.00000 -0.00335 -0.00336 3.00693
D60 -1.97816 0.00001 0.00000 -0.00786 -0.00786 -1.98601
D61 2.16168 0.00000 0.00000 -0.00836 -0.00837 2.15332
D62 2.06500 0.00002 0.00000 0.00774 0.00775 2.07275
D63 2.52367 0.00003 0.00000 0.00756 0.00756 2.53123
D64 -2.46477 0.00001 0.00000 0.00306 0.00306 -2.46171
D65 1.67507 0.00000 0.00000 0.00255 0.00255 1.67762
D66 3.09331 0.00001 0.00000 0.00767 0.00767 3.10099
D67 -2.73120 0.00002 0.00000 0.00749 0.00748 -2.72371
D68 -1.43645 -0.00001 0.00000 0.00299 0.00299 -1.43347
D69 2.70338 -0.00002 0.00000 0.00248 0.00248 2.70586
D70 -2.03511 0.00003 0.00000 0.00782 0.00782 -2.02729
D71 -0.89677 -0.00006 0.00000 -0.00815 -0.00816 -0.90493
D72 -2.54839 0.00000 0.00000 -0.00063 -0.00063 -2.54902
D73 -3.00788 -0.00002 0.00000 0.00040 0.00039 -3.00749
D74 1.99029 -0.00002 0.00000 -0.00705 -0.00706 1.98323
D75 -2.14962 -0.00002 0.00000 -0.00615 -0.00616 -2.15578
D76 -3.10563 0.00003 0.00000 0.00756 0.00756 -3.09807
D77 2.71806 0.00001 0.00000 0.00858 0.00859 2.72664
D78 1.43304 0.00001 0.00000 0.00113 0.00114 1.43418
D79 -2.70687 0.00001 0.00000 0.00204 0.00203 -2.70483
D80 -2.07654 0.00001 0.00000 0.00644 0.00644 -2.07010
D81 -2.53603 -0.00001 0.00000 0.00747 0.00746 -2.52857
D82 2.46213 -0.00001 0.00000 0.00001 0.00001 2.46215
D83 -1.67777 -0.00001 0.00000 0.00092 0.00091 -1.67686
D84 2.02580 -0.00005 0.00000 0.00355 0.00355 2.02935
D85 0.90510 0.00006 0.00000 -0.00185 -0.00185 0.90325
D86 0.40409 0.00002 0.00000 0.00871 0.00870 0.41279
D87 2.33448 0.00004 0.00000 0.00687 0.00686 2.34133
D88 -1.39421 0.00002 0.00000 0.00747 0.00748 -1.38674
D89 0.04696 0.00002 0.00000 0.01068 0.01068 0.05764
D90 1.97735 0.00004 0.00000 0.00884 0.00884 1.98619
D91 -1.75134 0.00003 0.00000 0.00945 0.00945 -1.74188
D92 -1.61637 0.00001 0.00000 0.00448 0.00447 -1.61190
D93 0.31402 0.00002 0.00000 0.00263 0.00263 0.31665
D94 2.86852 0.00001 0.00000 0.00324 0.00325 2.87177
D95 1.16856 0.00001 0.00000 0.00692 0.00691 1.17547
D96 3.09895 0.00003 0.00000 0.00508 0.00507 3.10402
D97 -0.62974 0.00002 0.00000 0.00569 0.00568 -0.62406
D98 -0.41977 0.00004 0.00000 0.01050 0.01050 -0.40927
D99 1.38529 -0.00001 0.00000 0.00352 0.00353 1.38881
D100 -2.34198 -0.00001 0.00000 0.00264 0.00265 -2.33932
D101 -0.06513 0.00003 0.00000 0.01142 0.01142 -0.05371
D102 1.73992 -0.00001 0.00000 0.00445 0.00445 1.74437
D103 -1.98734 -0.00002 0.00000 0.00357 0.00358 -1.98376
D104 1.60435 0.00004 0.00000 0.01038 0.01037 1.61473
D105 -2.87378 -0.00001 0.00000 0.00340 0.00340 -2.87038
D106 -0.31785 -0.00001 0.00000 0.00253 0.00253 -0.31532
D107 -1.18065 0.00003 0.00000 0.00807 0.00807 -1.17259
D108 0.62440 -0.00002 0.00000 0.00109 0.00110 0.62550
D109 -3.10286 -0.00002 0.00000 0.00022 0.00022 -3.10263
Item Value Threshold Converged?
Maximum Force 0.000130 0.000450 YES
RMS Force 0.000033 0.000300 YES
Maximum Displacement 0.017474 0.001800 NO
RMS Displacement 0.003185 0.001200 NO
Predicted change in Energy=-6.529701D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.808442 1.560004 -0.470618
2 1 0 -3.882349 1.550742 -0.406235
3 6 0 -2.147554 2.760433 -0.241542
4 1 0 -2.702769 3.680322 -0.299833
5 1 0 -1.120604 2.853951 -0.542386
6 6 0 -2.133940 0.350199 -0.358262
7 1 0 -1.106019 0.297480 -0.664752
8 1 0 -2.678601 -0.565775 -0.506748
9 6 0 -1.119130 1.455799 1.858379
10 1 0 -0.045201 1.463589 1.794342
11 6 0 -1.781529 0.255887 1.628843
12 1 0 -1.227758 -0.664688 1.688700
13 1 0 -2.808942 0.163962 1.928416
14 6 0 -1.792199 2.666004 1.745730
15 1 0 -2.819962 2.719481 2.053666
16 1 0 -1.246241 3.581486 1.893364
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.075875 0.000000
3 C 1.389345 2.121318 0.000000
4 H 2.129809 2.436769 1.076038 0.000000
5 H 2.127968 3.056816 1.074188 1.801380 0.000000
6 C 1.389678 2.121447 2.413097 3.378861 2.707310
7 H 2.128356 3.057042 2.707405 3.758511 2.559439
8 H 2.130046 2.436956 3.378758 4.251204 3.758077
9 C 2.879038 3.573915 2.677573 3.480560 2.778220
10 H 3.574190 4.424233 3.201018 4.045015 2.924020
11 C 2.676379 3.198693 3.147232 4.036735 3.449782
12 H 3.480010 4.042738 4.037737 5.000904 4.167739
13 H 2.775661 2.919924 3.447871 4.164271 4.023852
14 C 2.677347 3.200545 2.021001 2.458110 2.392037
15 H 2.777865 2.923309 2.392027 2.544781 3.105703
16 H 3.480700 4.044891 2.458520 2.634646 2.545186
6 7 8 9 10
6 C 0.000000
7 H 1.073936 0.000000
8 H 1.075969 1.800885 0.000000
9 C 2.676881 2.776341 3.480307 0.000000
10 H 3.199402 2.921009 4.043282 1.075865 0.000000
11 C 2.020316 2.391365 2.457766 1.389694 2.121502
12 H 2.457889 2.545452 2.633386 2.130037 2.437041
13 H 2.391487 3.105205 2.545492 2.128194 3.057004
14 C 3.147464 3.448359 4.037792 1.389356 2.121360
15 H 3.449859 4.024114 4.167567 2.127877 3.056765
16 H 4.037208 4.165131 5.001196 2.129771 2.436757
11 12 13 14 15
11 C 0.000000
12 H 1.075966 0.000000
13 H 1.074138 1.801185 0.000000
14 C 2.412974 3.378663 2.706909 0.000000
15 H 2.707049 3.757781 2.558610 1.074235 0.000000
16 H 3.378774 4.251144 3.758022 1.076091 1.801485
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 1.412417 -0.001646 0.277475
2 1 0 1.804366 -0.001441 1.279415
3 6 0 0.975957 -1.207836 -0.256273
4 1 0 1.299089 -2.127039 0.200355
5 1 0 0.821542 -1.281302 -1.316763
6 6 0 0.978455 1.205260 -0.257557
7 1 0 0.822829 1.278137 -1.317655
8 1 0 1.304582 2.124161 0.197385
9 6 0 -1.412638 0.001943 -0.277422
10 1 0 -1.804970 0.003191 -1.279200
11 6 0 -0.975105 1.207629 0.257492
12 1 0 -1.299079 2.127435 -0.197152
13 1 0 -0.819279 1.279561 1.317830
14 6 0 -0.978994 -1.205342 0.256177
15 1 0 -0.824716 -1.279044 1.316718
16 1 0 -1.304914 -2.123703 -0.200288
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5886749 4.0331899 2.4707824
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.7288307263 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.619320972 A.U. after 10 cycles
Convg = 0.6435D-08 -V/T = 2.0017
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 0.000383089 -0.000079365 -0.000057849
2 1 0.000030714 0.000000370 -0.000027924
3 6 -0.000159762 -0.000097775 -0.000052126
4 1 0.000043296 0.000005330 0.000057430
5 1 0.000008556 -0.000089556 -0.000047833
6 6 -0.000328384 0.000180432 0.000243172
7 1 0.000166597 0.000151816 -0.000181006
8 1 -0.000018820 -0.000046851 0.000066269
9 6 -0.000371656 -0.000101109 -0.000047886
10 1 -0.000022560 -0.000000258 0.000023186
11 6 0.000190506 0.000204126 -0.000094857
12 1 -0.000000479 -0.000052080 -0.000073174
13 1 -0.000028287 0.000088712 0.000132459
14 6 0.000162588 -0.000082303 0.000129110
15 1 0.000021241 -0.000074372 0.000017838
16 1 -0.000076641 -0.000007117 -0.000086809
-------------------------------------------------------------------
Cartesian Forces: Max 0.000383089 RMS 0.000132611
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000165132 RMS 0.000032312
Search for a saddle point.
Step number 10 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Update second derivatives using D2CorX and points 8 9 10
ITU= 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- -0.02541 0.00085 0.00640 0.00791 0.00846
Eigenvalues --- 0.00903 0.00940 0.01000 0.01142 0.01176
Eigenvalues --- 0.01214 0.01290 0.01300 0.01388 0.01443
Eigenvalues --- 0.01570 0.01681 0.01708 0.01986 0.02127
Eigenvalues --- 0.02982 0.03182 0.03555 0.04201 0.05245
Eigenvalues --- 0.05841 0.06128 0.07717 0.16885 0.21714
Eigenvalues --- 0.23908 0.25852 0.26357 0.27333 0.27814
Eigenvalues --- 0.28029 0.30797 0.30885 0.31923 0.33060
Eigenvalues --- 0.40415 0.40455
Eigenvectors required to have negative eigenvalues:
R12 R21 R22 R15 R26
1 -0.32235 0.28248 0.20248 -0.20226 0.19535
R14 R13 R17 D106 D109
1 -0.17660 -0.14411 -0.13515 -0.12693 -0.12334
RFO step: Lambda0=1.582812042D-07 Lambda=-4.03361671D-06.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00088813 RMS(Int)= 0.00000162
Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000106
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03311 -0.00003 0.00000 -0.00006 -0.00006 2.03305
R2 2.62548 -0.00010 0.00000 0.00008 0.00008 2.62557
R3 2.62611 -0.00017 0.00000 -0.00143 -0.00143 2.62468
R4 5.44059 -0.00006 0.00000 -0.00033 -0.00033 5.44027
R5 5.05762 -0.00006 0.00000 -0.00047 -0.00047 5.05716
R6 5.24524 -0.00002 0.00000 -0.00104 -0.00104 5.24420
R7 5.05945 -0.00003 0.00000 -0.00049 -0.00049 5.05897
R8 5.24940 -0.00003 0.00000 0.00095 0.00095 5.25036
R9 2.03342 -0.00003 0.00000 -0.00008 -0.00008 2.03334
R10 2.02992 -0.00002 0.00000 0.00009 0.00009 2.03001
R11 5.05988 -0.00003 0.00000 -0.00106 -0.00107 5.05881
R12 3.81914 0.00005 0.00000 -0.00218 -0.00218 3.81696
R13 4.52028 0.00002 0.00000 -0.00054 -0.00054 4.51973
R14 4.64593 -0.00001 0.00000 -0.00381 -0.00381 4.64212
R15 4.64516 0.00001 0.00000 -0.00304 -0.00304 4.64211
R16 5.25007 -0.00004 0.00000 0.00068 0.00068 5.25076
R17 4.52029 0.00003 0.00000 0.00003 0.00003 4.52032
R18 2.02944 0.00010 0.00000 0.00084 0.00084 2.03029
R19 2.03329 0.00002 0.00000 0.00010 0.00011 2.03339
R20 5.05857 -0.00008 0.00000 -0.00198 -0.00198 5.05659
R21 3.81784 0.00000 0.00000 0.00007 0.00007 3.81791
R22 4.64474 0.00000 0.00000 -0.00252 -0.00252 4.64221
R23 4.51926 0.00002 0.00000 0.00184 0.00184 4.52109
R24 5.24652 -0.00003 0.00000 -0.00221 -0.00221 5.24432
R25 4.51902 0.00006 0.00000 0.00302 0.00302 4.52204
R26 4.64451 0.00000 0.00000 -0.00252 -0.00252 4.64198
R27 2.03309 -0.00002 0.00000 -0.00003 -0.00003 2.03306
R28 2.62614 -0.00015 0.00000 -0.00148 -0.00148 2.62466
R29 2.62550 -0.00009 0.00000 0.00016 0.00016 2.62566
R30 2.03328 0.00002 0.00000 0.00010 0.00010 2.03339
R31 2.02983 0.00001 0.00000 0.00031 0.00031 2.03013
R32 2.03001 -0.00004 0.00000 -0.00002 -0.00002 2.02999
R33 2.03352 -0.00005 0.00000 -0.00024 -0.00024 2.03328
A1 2.06279 -0.00001 0.00000 0.00004 0.00004 2.06283
A2 2.06252 -0.00001 0.00000 0.00038 0.00037 2.06289
A3 2.13764 -0.00001 0.00000 0.00001 0.00001 2.13765
A4 1.90907 0.00000 0.00000 -0.00026 -0.00026 1.90880
A5 1.51453 0.00000 0.00000 -0.00035 -0.00035 1.51418
A6 1.91017 0.00000 0.00000 0.00031 0.00031 1.91048
A7 1.51584 0.00000 0.00000 0.00037 0.00037 1.51621
A8 2.10363 0.00002 0.00000 -0.00066 -0.00066 2.10297
A9 1.68017 -0.00001 0.00000 -0.00056 -0.00056 1.67961
A10 1.86727 -0.00002 0.00000 -0.00135 -0.00136 1.86591
A11 1.67948 -0.00001 0.00000 -0.00052 -0.00052 1.67896
A12 1.86703 -0.00003 0.00000 -0.00064 -0.00064 1.86638
A13 0.77090 -0.00003 0.00000 -0.00047 -0.00047 0.77044
A14 0.77050 -0.00002 0.00000 -0.00027 -0.00027 0.77023
A15 0.93512 -0.00003 0.00000 -0.00021 -0.00021 0.93491
A16 1.03810 -0.00004 0.00000 -0.00065 -0.00065 1.03745
A17 1.03834 -0.00005 0.00000 -0.00075 -0.00075 1.03759
A18 0.95761 -0.00006 0.00000 -0.00133 -0.00133 0.95628
A19 2.07632 0.00002 0.00000 0.00051 0.00051 2.07683
A20 2.07580 -0.00003 0.00000 -0.00148 -0.00148 2.07431
A21 2.22197 -0.00001 0.00000 0.00111 0.00111 2.22308
A22 1.98635 0.00001 0.00000 0.00029 0.00029 1.98664
A23 2.28790 -0.00002 0.00000 -0.00052 -0.00052 2.28738
A24 1.49229 0.00001 0.00000 -0.00036 -0.00036 1.49192
A25 1.52148 -0.00001 0.00000 -0.00094 -0.00094 1.52054
A26 2.14000 -0.00001 0.00000 0.00122 0.00122 2.14122
A27 1.43401 0.00002 0.00000 0.00112 0.00112 1.43513
A28 0.85940 -0.00003 0.00000 -0.00010 -0.00010 0.85929
A29 0.85115 -0.00002 0.00000 0.00060 0.00060 0.85174
A30 0.76056 -0.00002 0.00000 0.00041 0.00041 0.76097
A31 2.07628 -0.00006 0.00000 -0.00247 -0.00247 2.07381
A32 2.07631 0.00002 0.00000 0.00144 0.00144 2.07776
A33 2.22150 0.00003 0.00000 0.00070 0.00070 2.22219
A34 1.98596 0.00002 0.00000 0.00096 0.00096 1.98693
A35 1.43490 0.00002 0.00000 0.00274 0.00274 1.43764
A36 2.14030 0.00001 0.00000 0.00164 0.00163 2.14194
A37 2.28866 -0.00003 0.00000 -0.00158 -0.00159 2.28708
A38 1.52082 -0.00002 0.00000 -0.00296 -0.00296 1.51786
A39 1.49350 0.00001 0.00000 0.00003 0.00003 1.49353
A40 0.85150 -0.00001 0.00000 0.00055 0.00055 0.85205
A41 0.85977 -0.00003 0.00000 -0.00054 -0.00054 0.85923
A42 0.76062 0.00001 0.00000 0.00031 0.00031 0.76093
A43 0.77049 -0.00002 0.00000 -0.00034 -0.00034 0.77015
A44 0.77088 -0.00002 0.00000 -0.00052 -0.00052 0.77035
A45 2.13802 -0.00002 0.00000 -0.00023 -0.00023 2.13779
A46 0.93503 -0.00004 0.00000 -0.00015 -0.00015 0.93489
A47 1.03835 -0.00004 0.00000 -0.00098 -0.00098 1.03738
A48 1.91048 0.00000 0.00000 0.00010 0.00010 1.91058
A49 1.67910 -0.00001 0.00000 0.00006 0.00006 1.67916
A50 1.03804 -0.00004 0.00000 -0.00070 -0.00070 1.03733
A51 0.95775 -0.00006 0.00000 -0.00182 -0.00182 0.95593
A52 1.51622 0.00000 0.00000 0.00012 0.00012 1.51634
A53 1.86664 -0.00002 0.00000 -0.00017 -0.00017 1.86646
A54 1.90935 0.00001 0.00000 -0.00044 -0.00044 1.90891
A55 1.67998 -0.00001 0.00000 -0.00030 -0.00030 1.67968
A56 1.51498 -0.00002 0.00000 -0.00072 -0.00071 1.51427
A57 1.86713 -0.00002 0.00000 -0.00136 -0.00136 1.86577
A58 2.06260 0.00000 0.00000 0.00020 0.00020 2.06280
A59 2.06286 -0.00001 0.00000 -0.00008 -0.00008 2.06277
A60 2.10342 0.00001 0.00000 -0.00019 -0.00019 2.10323
A61 0.85997 -0.00003 0.00000 -0.00096 -0.00096 0.85901
A62 0.85163 -0.00002 0.00000 0.00035 0.00035 0.85198
A63 2.28897 -0.00004 0.00000 -0.00185 -0.00185 2.28712
A64 0.76053 0.00002 0.00000 0.00044 0.00044 0.76096
A65 1.49357 0.00001 0.00000 0.00025 0.00026 1.49383
A66 2.14025 0.00003 0.00000 0.00109 0.00108 2.14133
A67 2.22201 0.00002 0.00000 -0.00006 -0.00006 2.22194
A68 1.52094 -0.00002 0.00000 -0.00296 -0.00296 1.51797
A69 1.43499 0.00002 0.00000 0.00204 0.00204 1.43703
A70 2.07628 0.00002 0.00000 0.00160 0.00160 2.07788
A71 2.07572 -0.00004 0.00000 -0.00148 -0.00148 2.07425
A72 1.98619 0.00001 0.00000 0.00054 0.00054 1.98673
A73 0.85127 -0.00002 0.00000 0.00042 0.00042 0.85169
A74 0.85949 -0.00003 0.00000 -0.00031 -0.00031 0.85918
A75 2.28841 -0.00003 0.00000 -0.00105 -0.00105 2.28736
A76 0.76058 -0.00001 0.00000 0.00036 0.00036 0.76095
A77 2.22227 -0.00001 0.00000 0.00071 0.00071 2.22298
A78 1.43396 0.00001 0.00000 0.00080 0.00080 1.43477
A79 1.52183 -0.00002 0.00000 -0.00128 -0.00128 1.52055
A80 2.13994 -0.00001 0.00000 0.00087 0.00087 2.14080
A81 1.49266 0.00001 0.00000 -0.00063 -0.00063 1.49203
A82 2.07557 -0.00002 0.00000 -0.00112 -0.00112 2.07445
A83 2.07617 0.00003 0.00000 0.00077 0.00077 2.07694
A84 1.98638 0.00001 0.00000 0.00023 0.00024 1.98662
D1 -0.31504 0.00001 0.00000 0.00016 0.00016 -0.31488
D2 -2.87070 0.00000 0.00000 0.00132 0.00132 -2.86938
D3 1.61436 0.00001 0.00000 0.00021 0.00021 1.61456
D4 -3.10254 0.00003 0.00000 0.00085 0.00085 -3.10170
D5 0.62498 0.00001 0.00000 0.00201 0.00201 0.62699
D6 -1.17315 0.00002 0.00000 0.00090 0.00090 -1.17225
D7 -2.33879 0.00002 0.00000 0.00082 0.00082 -2.33797
D8 1.38873 0.00001 0.00000 0.00198 0.00198 1.39071
D9 -0.40940 0.00001 0.00000 0.00087 0.00087 -0.40853
D10 -1.98299 0.00003 0.00000 0.00133 0.00133 -1.98166
D11 1.74453 0.00002 0.00000 0.00249 0.00249 1.74702
D12 -0.05360 0.00003 0.00000 0.00138 0.00138 -0.05222
D13 2.87206 -0.00002 0.00000 -0.00033 -0.00033 2.87173
D14 0.31636 0.00000 0.00000 -0.00053 -0.00053 0.31583
D15 -1.61161 -0.00002 0.00000 0.00193 0.00193 -1.60968
D16 -0.62356 -0.00004 0.00000 -0.00109 -0.00109 -0.62465
D17 3.10392 -0.00001 0.00000 -0.00128 -0.00128 3.10263
D18 1.17595 -0.00004 0.00000 0.00117 0.00118 1.17713
D19 -1.38660 -0.00004 0.00000 -0.00016 -0.00016 -1.38676
D20 2.34088 -0.00002 0.00000 -0.00035 -0.00035 2.34053
D21 0.41291 -0.00004 0.00000 0.00211 0.00211 0.41502
D22 -1.74184 -0.00004 0.00000 -0.00013 -0.00012 -1.74197
D23 1.98564 -0.00002 0.00000 -0.00032 -0.00032 1.98532
D24 0.05767 -0.00004 0.00000 0.00214 0.00214 0.05981
D25 -2.41927 -0.00002 0.00000 -0.00062 -0.00062 -2.41989
D26 2.41842 0.00005 0.00000 0.00169 0.00169 2.42011
D27 3.13999 0.00000 0.00000 -0.00074 -0.00074 3.13925
D28 -3.14063 0.00002 0.00000 0.00131 0.00131 -3.13932
D29 1.69706 0.00008 0.00000 0.00362 0.00362 1.70068
D30 2.41863 0.00004 0.00000 0.00119 0.00119 2.41982
D31 -1.69541 -0.00004 0.00000 -0.00028 -0.00028 -1.69569
D32 -3.14090 0.00003 0.00000 0.00203 0.00203 -3.13887
D33 -2.41933 -0.00002 0.00000 -0.00040 -0.00040 -2.41973
D34 2.46195 0.00003 0.00000 0.00171 0.00171 2.46366
D35 1.43427 -0.00003 0.00000 0.00078 0.00078 1.43505
D36 1.98314 -0.00002 0.00000 -0.00241 -0.00241 1.98073
D37 -1.67715 0.00002 0.00000 0.00139 0.00139 -1.67576
D38 -2.70482 -0.00004 0.00000 0.00045 0.00045 -2.70437
D39 -2.15595 -0.00003 0.00000 -0.00273 -0.00273 -2.15869
D40 -2.07048 0.00002 0.00000 0.00223 0.00223 -2.06825
D41 -3.09816 -0.00004 0.00000 0.00130 0.00130 -3.09686
D42 -2.54929 -0.00003 0.00000 -0.00189 -0.00189 -2.55118
D43 -2.52902 0.00001 0.00000 0.00202 0.00202 -2.52700
D44 2.72649 -0.00005 0.00000 0.00109 0.00109 2.72758
D45 -3.00782 -0.00004 0.00000 -0.00210 -0.00210 -3.00992
D46 -1.43357 0.00000 0.00000 0.00023 0.00023 -1.43334
D47 -2.46174 -0.00001 0.00000 -0.00024 -0.00024 -2.46198
D48 -1.98611 0.00001 0.00000 0.00000 0.00000 -1.98611
D49 2.70577 0.00002 0.00000 -0.00005 -0.00005 2.70573
D50 1.67760 0.00001 0.00000 -0.00051 -0.00051 1.67709
D51 2.15323 0.00004 0.00000 -0.00028 -0.00028 2.15296
D52 3.10101 0.00000 0.00000 0.00082 0.00082 3.10183
D53 2.07284 -0.00001 0.00000 0.00035 0.00035 2.07319
D54 2.54847 0.00002 0.00000 0.00059 0.00059 2.54906
D55 -2.72346 0.00002 0.00000 0.00130 0.00130 -2.72215
D56 2.53156 0.00001 0.00000 0.00084 0.00084 2.53239
D57 3.00719 0.00004 0.00000 0.00107 0.00107 3.00826
D58 2.54844 0.00001 0.00000 0.00061 0.00060 2.54905
D59 3.00693 0.00005 0.00000 0.00146 0.00146 3.00839
D60 -1.98601 0.00001 0.00000 -0.00005 -0.00005 -1.98607
D61 2.15332 0.00003 0.00000 -0.00035 -0.00035 2.15297
D62 2.07275 -0.00001 0.00000 0.00052 0.00052 2.07327
D63 2.53123 0.00003 0.00000 0.00138 0.00138 2.53261
D64 -2.46171 -0.00001 0.00000 -0.00014 -0.00014 -2.46185
D65 1.67762 0.00001 0.00000 -0.00043 -0.00043 1.67719
D66 3.10099 -0.00001 0.00000 0.00087 0.00087 3.10186
D67 -2.72371 0.00003 0.00000 0.00173 0.00173 -2.72198
D68 -1.43347 -0.00001 0.00000 0.00022 0.00022 -1.43325
D69 2.70586 0.00001 0.00000 -0.00008 -0.00008 2.70578
D70 -2.02729 -0.00001 0.00000 -0.00032 -0.00032 -2.02760
D71 -0.90493 0.00000 0.00000 0.00081 0.00081 -0.90412
D72 -2.54902 -0.00003 0.00000 -0.00221 -0.00220 -2.55122
D73 -3.00749 -0.00004 0.00000 -0.00252 -0.00251 -3.01000
D74 1.98323 -0.00001 0.00000 -0.00261 -0.00260 1.98063
D75 -2.15578 -0.00002 0.00000 -0.00300 -0.00300 -2.15878
D76 -3.09807 -0.00003 0.00000 0.00117 0.00117 -3.09690
D77 2.72664 -0.00004 0.00000 0.00086 0.00086 2.72750
D78 1.43418 -0.00001 0.00000 0.00077 0.00077 1.43495
D79 -2.70483 -0.00003 0.00000 0.00037 0.00037 -2.70446
D80 -2.07010 0.00000 0.00000 0.00162 0.00162 -2.06848
D81 -2.52857 -0.00001 0.00000 0.00131 0.00131 -2.52726
D82 2.46215 0.00002 0.00000 0.00122 0.00122 2.46337
D83 -1.67686 0.00001 0.00000 0.00082 0.00082 -1.67604
D84 2.02935 0.00002 0.00000 0.00261 0.00261 2.03196
D85 0.90325 -0.00003 0.00000 -0.00285 -0.00285 0.90040
D86 0.41279 -0.00004 0.00000 0.00208 0.00208 0.41487
D87 2.34133 -0.00002 0.00000 -0.00089 -0.00089 2.34045
D88 -1.38674 -0.00004 0.00000 0.00050 0.00049 -1.38624
D89 0.05764 -0.00004 0.00000 0.00196 0.00196 0.05960
D90 1.98619 -0.00003 0.00000 -0.00101 -0.00101 1.98518
D91 -1.74188 -0.00004 0.00000 0.00037 0.00037 -1.74151
D92 -1.61190 -0.00002 0.00000 0.00184 0.00184 -1.61006
D93 0.31665 -0.00001 0.00000 -0.00113 -0.00113 0.31553
D94 2.87177 -0.00002 0.00000 0.00026 0.00025 2.87202
D95 1.17547 -0.00002 0.00000 0.00161 0.00161 1.17708
D96 3.10402 -0.00001 0.00000 -0.00136 -0.00136 3.10266
D97 -0.62406 -0.00003 0.00000 0.00003 0.00003 -0.62403
D98 -0.40927 0.00001 0.00000 0.00088 0.00088 -0.40840
D99 1.38881 0.00000 0.00000 0.00156 0.00156 1.39037
D100 -2.33932 0.00002 0.00000 0.00143 0.00143 -2.33789
D101 -0.05371 0.00004 0.00000 0.00178 0.00178 -0.05194
D102 1.74437 0.00003 0.00000 0.00246 0.00246 1.74683
D103 -1.98376 0.00005 0.00000 0.00233 0.00233 -1.98143
D104 1.61473 0.00001 0.00000 0.00012 0.00012 1.61485
D105 -2.87038 0.00000 0.00000 0.00081 0.00081 -2.86957
D106 -0.31532 0.00002 0.00000 0.00068 0.00068 -0.31465
D107 -1.17259 0.00001 0.00000 0.00030 0.00030 -1.17229
D108 0.62550 0.00000 0.00000 0.00098 0.00098 0.62648
D109 -3.10263 0.00002 0.00000 0.00085 0.00085 -3.10179
Item Value Threshold Converged?
Maximum Force 0.000165 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.007057 0.001800 NO
RMS Displacement 0.000888 0.001200 YES
Predicted change in Energy=-1.938120D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.808374 1.559530 -0.470704
2 1 0 -3.882254 1.549975 -0.406436
3 6 0 -2.147723 2.759991 -0.240841
4 1 0 -2.702672 3.680042 -0.298364
5 1 0 -1.121109 2.852812 -0.543209
6 6 0 -2.133447 0.350859 -0.358056
7 1 0 -1.105209 0.301214 -0.665553
8 1 0 -2.676330 -0.566387 -0.505599
9 6 0 -1.119348 1.455186 1.858279
10 1 0 -0.045441 1.462614 1.794062
11 6 0 -1.782053 0.256251 1.629252
12 1 0 -1.229926 -0.665462 1.687767
13 1 0 -2.809649 0.166484 1.929436
14 6 0 -1.792000 2.665682 1.745197
15 1 0 -2.819431 2.718724 2.054269
16 1 0 -1.246276 3.581360 1.891566
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.075844 0.000000
3 C 1.389389 2.121358 0.000000
4 H 2.130128 2.437269 1.075998 0.000000
5 H 2.127134 3.056144 1.074234 1.801555 0.000000
6 C 1.388921 2.120977 2.412024 3.378023 2.705343
7 H 2.126522 3.055900 2.704219 3.755422 2.554579
8 H 2.130300 2.437842 3.378507 4.251565 3.756468
9 C 2.878864 3.573733 2.677009 3.479656 2.778580
10 H 3.573843 4.423908 3.200563 4.044269 2.924474
11 C 2.676132 3.198217 3.146375 4.035540 3.449429
12 H 3.478661 4.040877 4.036781 4.999710 4.167415
13 H 2.775113 2.919045 3.445943 4.161685 4.022624
14 C 2.677089 3.200545 2.019846 2.456499 2.392052
15 H 2.778370 2.924147 2.391741 2.544140 3.106311
16 H 3.479693 4.044220 2.456504 2.631847 2.544519
6 7 8 9 10
6 C 0.000000
7 H 1.074381 0.000000
8 H 1.076026 1.801871 0.000000
9 C 2.675833 2.775173 3.478344 0.000000
10 H 3.198028 2.919189 4.040652 1.075851 0.000000
11 C 2.020352 2.392963 2.456432 1.388912 2.120918
12 H 2.456552 2.547181 2.629212 2.130364 2.437829
13 H 2.392460 3.107610 2.546423 2.126719 3.055998
14 C 3.146215 3.445883 4.036632 1.389442 2.121374
15 H 3.449155 4.022480 4.167176 2.127257 3.056230
16 H 4.035345 4.161504 4.999526 2.130219 2.437334
11 12 13 14 15
11 C 0.000000
12 H 1.076022 0.000000
13 H 1.074301 1.801683 0.000000
14 C 2.412239 3.378719 2.704726 0.000000
15 H 2.705654 3.756802 2.555309 1.074223 0.000000
16 H 3.378197 4.251740 3.755921 1.075967 1.801508
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 1.412440 0.001844 0.277662
2 1 0 1.804243 0.003256 1.279625
3 6 0 0.978121 -1.205396 -0.255576
4 1 0 1.302356 -2.124065 0.201249
5 1 0 0.825599 -1.278485 -1.316413
6 6 0 0.975569 1.206626 -0.257823
7 1 0 0.820934 1.276088 -1.318745
8 1 0 1.297932 2.127494 0.195956
9 6 0 -1.412365 -0.000627 -0.277612
10 1 0 -1.804316 0.000083 -1.279525
11 6 0 -0.977877 1.205037 0.257803
12 1 0 -1.301898 2.125305 -0.196004
13 1 0 -0.822831 1.275179 1.318540
14 6 0 -0.975976 -1.207200 0.255581
15 1 0 -0.822962 -1.280129 1.316346
16 1 0 -1.298533 -2.126431 -0.201230
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5914675 4.0345950 2.4721757
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.7783617934 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.619321672 A.U. after 10 cycles
Convg = 0.5968D-08 -V/T = 2.0017
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 -0.000218029 0.000101742 0.000035571
2 1 -0.000012715 0.000006832 0.000021756
3 6 0.000048888 0.000021034 0.000073645
4 1 0.000023944 0.000008666 -0.000041685
5 1 0.000028461 0.000030429 0.000025822
6 6 0.000135673 -0.000118776 -0.000222188
7 1 -0.000075651 -0.000111498 0.000099040
8 1 0.000008571 0.000048929 -0.000037283
9 6 0.000205130 0.000151247 0.000047414
10 1 0.000006914 0.000010480 -0.000019734
11 6 -0.000114624 -0.000118128 0.000105481
12 1 0.000014769 0.000056832 0.000036291
13 1 0.000033570 -0.000064498 -0.000048339
14 6 -0.000058465 -0.000054099 -0.000131037
15 1 -0.000025512 0.000019304 0.000007191
16 1 -0.000000925 0.000011505 0.000048054
-------------------------------------------------------------------
Cartesian Forces: Max 0.000222188 RMS 0.000083163
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000091207 RMS 0.000018100
Search for a saddle point.
Step number 11 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Update second derivatives using D2CorX and points 8 9 10 11
ITU= 0 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- -0.02594 0.00037 0.00641 0.00769 0.00849
Eigenvalues --- 0.00904 0.00972 0.01000 0.01143 0.01173
Eigenvalues --- 0.01214 0.01290 0.01310 0.01419 0.01458
Eigenvalues --- 0.01627 0.01683 0.01758 0.01994 0.02136
Eigenvalues --- 0.02987 0.03182 0.03573 0.04269 0.05360
Eigenvalues --- 0.05843 0.06136 0.08065 0.16964 0.21716
Eigenvalues --- 0.23904 0.25862 0.26477 0.27330 0.27817
Eigenvalues --- 0.28127 0.30805 0.30888 0.31930 0.33070
Eigenvalues --- 0.40419 0.40456
Eigenvectors required to have negative eigenvalues:
R12 R21 R15 R22 R14
1 -0.32720 0.27884 -0.21165 0.19012 -0.18922
R26 R13 R17 D8 D88
1 0.18373 -0.14557 -0.13537 0.12616 0.12615
RFO step: Lambda0=1.020879398D-07 Lambda=-3.20674961D-06.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00349454 RMS(Int)= 0.00001698
Iteration 2 RMS(Cart)= 0.00000865 RMS(Int)= 0.00000906
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000906
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03305 0.00001 0.00000 0.00004 0.00004 2.03309
R2 2.62557 0.00004 0.00000 0.00009 0.00011 2.62567
R3 2.62468 0.00009 0.00000 -0.00026 -0.00024 2.62444
R4 5.44027 0.00004 0.00000 -0.00029 -0.00029 5.43998
R5 5.05716 0.00004 0.00000 0.00443 0.00441 5.06156
R6 5.24420 0.00002 0.00000 0.01021 0.01020 5.25441
R7 5.05897 0.00000 0.00000 -0.00342 -0.00343 5.05553
R8 5.25036 0.00001 0.00000 -0.01018 -0.01018 5.24018
R9 2.03334 0.00000 0.00000 0.00001 0.00002 2.03336
R10 2.03001 0.00003 0.00000 0.00000 0.00000 2.03001
R11 5.05881 0.00000 0.00000 -0.00321 -0.00322 5.05559
R12 3.81696 -0.00003 0.00000 0.00025 0.00025 3.81720
R13 4.51973 -0.00001 0.00000 0.00080 0.00081 4.52054
R14 4.64212 -0.00001 0.00000 0.00243 0.00243 4.64455
R15 4.64211 -0.00001 0.00000 0.00149 0.00150 4.64361
R16 5.25076 0.00001 0.00000 -0.00930 -0.00931 5.24145
R17 4.52032 -0.00001 0.00000 0.00148 0.00149 4.52182
R18 2.03029 -0.00004 0.00000 -0.00012 -0.00012 2.03017
R19 2.03339 -0.00003 0.00000 0.00010 0.00010 2.03350
R20 5.05659 0.00006 0.00000 0.00443 0.00441 5.06100
R21 3.81791 0.00002 0.00000 0.00115 0.00114 3.81906
R22 4.64221 0.00000 0.00000 0.00248 0.00249 4.64470
R23 4.52109 0.00000 0.00000 -0.00231 -0.00231 4.51878
R24 5.24432 0.00003 0.00000 0.01153 0.01152 5.25583
R25 4.52204 -0.00002 0.00000 -0.00082 -0.00081 4.52123
R26 4.64198 0.00001 0.00000 0.00180 0.00181 4.64379
R27 2.03306 0.00001 0.00000 0.00005 0.00005 2.03312
R28 2.62466 0.00008 0.00000 -0.00029 -0.00027 2.62440
R29 2.62566 0.00000 0.00000 0.00031 0.00033 2.62600
R30 2.03339 -0.00003 0.00000 0.00009 0.00009 2.03348
R31 2.03013 -0.00002 0.00000 -0.00023 -0.00023 2.02991
R32 2.02999 0.00003 0.00000 0.00000 0.00000 2.02999
R33 2.03328 0.00002 0.00000 0.00011 0.00011 2.03340
A1 2.06283 0.00001 0.00000 -0.00060 -0.00059 2.06224
A2 2.06289 0.00001 0.00000 -0.00010 -0.00009 2.06280
A3 2.13765 0.00001 0.00000 -0.00027 -0.00027 2.13737
A4 1.90880 0.00000 0.00000 0.00307 0.00307 1.91188
A5 1.51418 0.00000 0.00000 0.00367 0.00367 1.51785
A6 1.91048 0.00000 0.00000 -0.00332 -0.00332 1.90716
A7 1.51621 0.00000 0.00000 -0.00388 -0.00388 1.51233
A8 2.10297 -0.00001 0.00000 0.00072 0.00071 2.10368
A9 1.67961 0.00000 0.00000 -0.00126 -0.00127 1.67834
A10 1.86591 0.00001 0.00000 0.00075 0.00073 1.86664
A11 1.67896 0.00000 0.00000 0.00197 0.00196 1.68091
A12 1.86638 0.00001 0.00000 0.00029 0.00027 1.86666
A13 0.77044 0.00001 0.00000 -0.00065 -0.00065 0.76979
A14 0.77023 0.00000 0.00000 0.00084 0.00084 0.77106
A15 0.93491 0.00001 0.00000 0.00014 0.00014 0.93505
A16 1.03745 0.00001 0.00000 0.00080 0.00081 1.03826
A17 1.03759 0.00002 0.00000 0.00000 0.00000 1.03759
A18 0.95628 0.00002 0.00000 0.00075 0.00075 0.95703
A19 2.07683 -0.00001 0.00000 0.00001 0.00001 2.07684
A20 2.07431 0.00002 0.00000 0.00017 0.00018 2.07449
A21 2.22308 0.00000 0.00000 -0.00209 -0.00212 2.22096
A22 1.98664 -0.00001 0.00000 0.00011 0.00010 1.98674
A23 2.28738 0.00001 0.00000 0.00163 0.00163 2.28901
A24 1.49192 0.00000 0.00000 0.00350 0.00350 1.49543
A25 1.52054 0.00001 0.00000 -0.00170 -0.00168 1.51886
A26 2.14122 0.00000 0.00000 0.00120 0.00119 2.14241
A27 1.43513 -0.00001 0.00000 0.00360 0.00360 1.43873
A28 0.85929 0.00001 0.00000 0.00048 0.00048 0.85978
A29 0.85174 0.00000 0.00000 0.00025 0.00026 0.85200
A30 0.76097 0.00001 0.00000 -0.00028 -0.00028 0.76070
A31 2.07381 0.00004 0.00000 0.00001 0.00001 2.07382
A32 2.07776 -0.00001 0.00000 -0.00108 -0.00108 2.07668
A33 2.22219 -0.00003 0.00000 0.00138 0.00134 2.22353
A34 1.98693 -0.00002 0.00000 0.00034 0.00034 1.98727
A35 1.43764 -0.00002 0.00000 -0.00432 -0.00430 1.43334
A36 2.14194 -0.00002 0.00000 -0.00142 -0.00144 2.14049
A37 2.28708 0.00002 0.00000 -0.00060 -0.00062 2.28646
A38 1.51786 0.00002 0.00000 0.00417 0.00418 1.52204
A39 1.49353 0.00000 0.00000 -0.00348 -0.00347 1.49006
A40 0.85205 0.00000 0.00000 -0.00101 -0.00101 0.85105
A41 0.85923 0.00001 0.00000 -0.00036 -0.00035 0.85888
A42 0.76093 -0.00001 0.00000 -0.00005 -0.00005 0.76089
A43 0.77015 0.00001 0.00000 0.00071 0.00072 0.77087
A44 0.77035 0.00001 0.00000 -0.00082 -0.00081 0.76954
A45 2.13779 0.00001 0.00000 0.00033 0.00032 2.13811
A46 0.93489 0.00002 0.00000 0.00006 0.00006 0.93495
A47 1.03738 0.00003 0.00000 -0.00034 -0.00033 1.03704
A48 1.91058 0.00000 0.00000 -0.00285 -0.00285 1.90773
A49 1.67916 0.00001 0.00000 0.00192 0.00191 1.68106
A50 1.03733 0.00002 0.00000 0.00059 0.00060 1.03793
A51 0.95593 0.00003 0.00000 0.00030 0.00031 0.95624
A52 1.51634 0.00000 0.00000 -0.00335 -0.00335 1.51299
A53 1.86646 0.00001 0.00000 0.00009 0.00007 1.86653
A54 1.90891 0.00000 0.00000 0.00358 0.00358 1.91249
A55 1.67968 0.00000 0.00000 -0.00135 -0.00136 1.67832
A56 1.51427 0.00001 0.00000 0.00424 0.00425 1.51851
A57 1.86577 0.00001 0.00000 0.00038 0.00036 1.86613
A58 2.06280 0.00001 0.00000 -0.00002 -0.00002 2.06279
A59 2.06277 0.00001 0.00000 -0.00063 -0.00063 2.06215
A60 2.10323 -0.00001 0.00000 0.00081 0.00080 2.10403
A61 0.85901 0.00002 0.00000 -0.00055 -0.00055 0.85847
A62 0.85198 0.00001 0.00000 -0.00095 -0.00095 0.85103
A63 2.28712 0.00002 0.00000 -0.00017 -0.00019 2.28693
A64 0.76096 -0.00002 0.00000 -0.00002 -0.00002 0.76094
A65 1.49383 -0.00001 0.00000 -0.00286 -0.00285 1.49099
A66 2.14133 -0.00001 0.00000 -0.00245 -0.00247 2.13886
A67 2.22194 -0.00002 0.00000 0.00150 0.00146 2.22340
A68 1.51797 0.00001 0.00000 0.00450 0.00451 1.52248
A69 1.43703 -0.00001 0.00000 -0.00529 -0.00528 1.43175
A70 2.07788 -0.00001 0.00000 -0.00108 -0.00108 2.07680
A71 2.07425 0.00003 0.00000 0.00044 0.00045 2.07470
A72 1.98673 -0.00001 0.00000 0.00013 0.00012 1.98685
A73 0.85169 0.00001 0.00000 0.00030 0.00031 0.85199
A74 0.85918 0.00002 0.00000 0.00038 0.00038 0.85957
A75 2.28736 0.00001 0.00000 0.00215 0.00214 2.28950
A76 0.76095 0.00001 0.00000 -0.00023 -0.00023 0.76072
A77 2.22298 0.00002 0.00000 -0.00194 -0.00197 2.22102
A78 1.43477 0.00000 0.00000 0.00311 0.00312 1.43789
A79 1.52055 0.00000 0.00000 -0.00126 -0.00125 1.51930
A80 2.14080 0.00001 0.00000 0.00070 0.00069 2.14149
A81 1.49203 -0.00001 0.00000 0.00410 0.00410 1.49613
A82 2.07445 0.00002 0.00000 0.00028 0.00028 2.07473
A83 2.07694 -0.00002 0.00000 -0.00006 -0.00006 2.07688
A84 1.98662 -0.00001 0.00000 -0.00002 -0.00002 1.98660
D1 -0.31488 -0.00001 0.00000 -0.00330 -0.00330 -0.31818
D2 -2.86938 0.00000 0.00000 -0.00386 -0.00387 -2.87325
D3 1.61456 -0.00001 0.00000 -0.00773 -0.00772 1.60684
D4 -3.10170 -0.00002 0.00000 -0.00335 -0.00334 -3.10504
D5 0.62699 -0.00001 0.00000 -0.00392 -0.00391 0.62308
D6 -1.17225 -0.00002 0.00000 -0.00778 -0.00776 -1.18002
D7 -2.33797 -0.00001 0.00000 -0.00593 -0.00592 -2.34389
D8 1.39071 0.00000 0.00000 -0.00650 -0.00649 1.38422
D9 -0.40853 -0.00001 0.00000 -0.01036 -0.01034 -0.41887
D10 -1.98166 -0.00002 0.00000 -0.00787 -0.00787 -1.98953
D11 1.74702 -0.00001 0.00000 -0.00844 -0.00844 1.73858
D12 -0.05222 -0.00002 0.00000 -0.01230 -0.01229 -0.06451
D13 2.87173 0.00002 0.00000 -0.00391 -0.00390 2.86782
D14 0.31583 0.00000 0.00000 -0.00269 -0.00269 0.31314
D15 -1.60968 0.00001 0.00000 -0.00918 -0.00918 -1.61886
D16 -0.62465 0.00003 0.00000 -0.00395 -0.00396 -0.62861
D17 3.10263 0.00000 0.00000 -0.00274 -0.00275 3.09989
D18 1.17713 0.00001 0.00000 -0.00923 -0.00924 1.16789
D19 -1.38676 0.00003 0.00000 -0.00664 -0.00664 -1.39341
D20 2.34053 0.00001 0.00000 -0.00542 -0.00543 2.33509
D21 0.41502 0.00002 0.00000 -0.01191 -0.01192 0.40310
D22 -1.74197 0.00003 0.00000 -0.00839 -0.00839 -1.75036
D23 1.98532 0.00000 0.00000 -0.00717 -0.00718 1.97814
D24 0.05981 0.00001 0.00000 -0.01367 -0.01367 0.04614
D25 -2.41989 0.00001 0.00000 0.00107 0.00107 -2.41881
D26 2.42011 -0.00003 0.00000 0.00047 0.00047 2.42058
D27 3.13925 0.00001 0.00000 0.00890 0.00890 -3.13503
D28 -3.13932 -0.00002 0.00000 -0.00760 -0.00760 3.13627
D29 1.70068 -0.00005 0.00000 -0.00821 -0.00820 1.69248
D30 2.41982 -0.00002 0.00000 0.00023 0.00023 2.42006
D31 -1.69569 0.00000 0.00000 -0.00650 -0.00650 -1.70218
D32 -3.13887 -0.00003 0.00000 -0.00710 -0.00710 3.13721
D33 -2.41973 0.00000 0.00000 0.00133 0.00133 -2.41840
D34 2.46366 -0.00002 0.00000 -0.00239 -0.00239 2.46127
D35 1.43505 0.00002 0.00000 -0.00310 -0.00309 1.43196
D36 1.98073 0.00002 0.00000 0.00971 0.00971 1.99044
D37 -1.67576 -0.00001 0.00000 -0.00258 -0.00258 -1.67834
D38 -2.70437 0.00002 0.00000 -0.00329 -0.00328 -2.70765
D39 -2.15869 0.00002 0.00000 0.00952 0.00952 -2.14917
D40 -2.06825 -0.00001 0.00000 -0.00866 -0.00866 -2.07692
D41 -3.09686 0.00003 0.00000 -0.00937 -0.00937 -3.10622
D42 -2.55118 0.00002 0.00000 0.00344 0.00343 -2.54774
D43 -2.52700 -0.00001 0.00000 -0.00912 -0.00912 -2.53612
D44 2.72758 0.00002 0.00000 -0.00983 -0.00982 2.71776
D45 -3.00992 0.00002 0.00000 0.00298 0.00298 -3.00695
D46 -1.43334 0.00000 0.00000 -0.00228 -0.00229 -1.43563
D47 -2.46198 0.00000 0.00000 -0.00162 -0.00162 -2.46360
D48 -1.98611 0.00000 0.00000 0.00766 0.00766 -1.97845
D49 2.70573 -0.00002 0.00000 -0.00195 -0.00195 2.70378
D50 1.67709 -0.00001 0.00000 -0.00129 -0.00129 1.67580
D51 2.15296 -0.00001 0.00000 0.00799 0.00800 2.16096
D52 3.10183 0.00000 0.00000 -0.00847 -0.00848 3.09335
D53 2.07319 0.00000 0.00000 -0.00782 -0.00781 2.06538
D54 2.54906 0.00000 0.00000 0.00146 0.00147 2.55053
D55 -2.72215 -0.00001 0.00000 -0.00935 -0.00935 -2.73150
D56 2.53239 -0.00001 0.00000 -0.00869 -0.00869 2.52370
D57 3.00826 -0.00001 0.00000 0.00059 0.00059 3.00886
D58 2.54905 0.00001 0.00000 0.00144 0.00145 2.55050
D59 3.00839 -0.00002 0.00000 0.00065 0.00065 3.00904
D60 -1.98607 0.00001 0.00000 0.00794 0.00794 -1.97812
D61 2.15297 0.00000 0.00000 0.00804 0.00805 2.16102
D62 2.07327 0.00000 0.00000 -0.00775 -0.00775 2.06552
D63 2.53261 -0.00003 0.00000 -0.00855 -0.00855 2.52406
D64 -2.46185 0.00000 0.00000 -0.00125 -0.00125 -2.46310
D65 1.67719 -0.00001 0.00000 -0.00115 -0.00115 1.67604
D66 3.10186 0.00001 0.00000 -0.00850 -0.00850 3.09335
D67 -2.72198 -0.00002 0.00000 -0.00930 -0.00930 -2.73129
D68 -1.43325 0.00001 0.00000 -0.00200 -0.00201 -1.43526
D69 2.70578 0.00000 0.00000 -0.00190 -0.00190 2.70388
D70 -2.02760 0.00000 0.00000 -0.00621 -0.00621 -2.03381
D71 -0.90412 0.00001 0.00000 0.00533 0.00533 -0.89879
D72 -2.55122 0.00002 0.00000 0.00353 0.00352 -2.54770
D73 -3.01000 0.00002 0.00000 0.00305 0.00305 -3.00695
D74 1.98063 0.00001 0.00000 0.00958 0.00958 1.99020
D75 -2.15878 0.00002 0.00000 0.00949 0.00949 -2.14929
D76 -3.09690 0.00002 0.00000 -0.00931 -0.00931 -3.10622
D77 2.72750 0.00002 0.00000 -0.00979 -0.00979 2.71772
D78 1.43495 0.00001 0.00000 -0.00327 -0.00326 1.43169
D79 -2.70446 0.00002 0.00000 -0.00335 -0.00335 -2.70781
D80 -2.06848 0.00000 0.00000 -0.00871 -0.00872 -2.07720
D81 -2.52726 0.00000 0.00000 -0.00919 -0.00919 -2.53646
D82 2.46337 -0.00001 0.00000 -0.00266 -0.00267 2.46070
D83 -1.67604 0.00000 0.00000 -0.00275 -0.00275 -1.67879
D84 2.03196 -0.00002 0.00000 -0.00794 -0.00794 2.02401
D85 0.90040 0.00002 0.00000 0.00677 0.00678 0.90718
D86 0.41487 0.00002 0.00000 -0.01211 -0.01212 0.40274
D87 2.34045 0.00001 0.00000 -0.00501 -0.00503 2.33542
D88 -1.38624 0.00002 0.00000 -0.00590 -0.00591 -1.39215
D89 0.05960 0.00002 0.00000 -0.01388 -0.01388 0.04572
D90 1.98518 0.00001 0.00000 -0.00678 -0.00679 1.97839
D91 -1.74151 0.00002 0.00000 -0.00767 -0.00767 -1.74918
D92 -1.61006 0.00001 0.00000 -0.00994 -0.00994 -1.61999
D93 0.31553 0.00000 0.00000 -0.00284 -0.00284 0.31269
D94 2.87202 0.00001 0.00000 -0.00373 -0.00372 2.86830
D95 1.17708 0.00001 0.00000 -0.00957 -0.00958 1.16750
D96 3.10266 0.00000 0.00000 -0.00247 -0.00248 3.10018
D97 -0.62403 0.00001 0.00000 -0.00336 -0.00336 -0.62740
D98 -0.40840 -0.00001 0.00000 -0.01014 -0.01013 -0.41853
D99 1.39037 0.00001 0.00000 -0.00678 -0.00678 1.38359
D100 -2.33789 -0.00002 0.00000 -0.00644 -0.00643 -2.34432
D101 -0.05194 -0.00003 0.00000 -0.01200 -0.01200 -0.06393
D102 1.74683 -0.00001 0.00000 -0.00864 -0.00864 1.73818
D103 -1.98143 -0.00003 0.00000 -0.00830 -0.00829 -1.98972
D104 1.61485 -0.00001 0.00000 -0.00697 -0.00697 1.60789
D105 -2.86957 0.00001 0.00000 -0.00361 -0.00361 -2.87318
D106 -0.31465 -0.00002 0.00000 -0.00326 -0.00326 -0.31791
D107 -1.17229 -0.00001 0.00000 -0.00746 -0.00744 -1.17973
D108 0.62648 0.00001 0.00000 -0.00410 -0.00409 0.62239
D109 -3.10179 -0.00002 0.00000 -0.00375 -0.00374 -3.10552
Item Value Threshold Converged?
Maximum Force 0.000091 0.000450 YES
RMS Force 0.000018 0.000300 YES
Maximum Displacement 0.017811 0.001800 NO
RMS Displacement 0.003495 0.001200 NO
Predicted change in Energy=-1.562969D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.808118 1.561256 -0.470685
2 1 0 -3.882032 1.555713 -0.406140
3 6 0 -2.143675 2.759856 -0.241694
4 1 0 -2.695090 3.681812 -0.302788
5 1 0 -1.115747 2.848248 -0.540918
6 6 0 -2.137821 0.350195 -0.357604
7 1 0 -1.110981 0.295571 -0.668695
8 1 0 -2.685756 -0.564563 -0.502288
9 6 0 -1.119637 1.456877 1.858504
10 1 0 -0.045692 1.468333 1.795041
11 6 0 -1.777610 0.255643 1.628744
12 1 0 -1.220511 -0.663266 1.685080
13 1 0 -2.803938 0.160340 1.931120
14 6 0 -1.796010 2.665546 1.745903
15 1 0 -2.824828 2.714618 2.051002
16 1 0 -1.253797 3.582697 1.896480
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.075866 0.000000
3 C 1.389447 2.121058 0.000000
4 H 2.130193 2.437173 1.076008 0.000000
5 H 2.127299 3.056329 1.074236 1.801627 0.000000
6 C 1.388796 2.120826 2.412455 3.378347 2.705274
7 H 2.126368 3.055424 2.705825 3.756317 2.555877
8 H 2.129571 2.436368 3.378390 4.251068 3.756820
9 C 2.878712 3.573403 2.675302 3.479018 2.773654
10 H 3.573953 4.423837 3.196538 4.039763 2.916486
11 C 2.678465 3.203050 3.147003 4.038715 3.444866
12 H 3.480849 4.047315 4.035153 5.000570 4.158940
13 H 2.780512 2.927821 3.451746 4.171685 4.023160
14 C 2.675272 3.196014 2.019978 2.457291 2.392842
15 H 2.772982 2.915182 2.392169 2.548062 3.107550
16 H 3.479311 4.039597 2.457791 2.631336 2.549389
6 7 8 9 10
6 C 0.000000
7 H 1.074319 0.000000
8 H 1.076079 1.802065 0.000000
9 C 2.678167 2.781267 3.480271 0.000000
10 H 3.203298 2.929199 4.047261 1.075879 0.000000
11 C 2.020958 2.392533 2.457390 1.388770 2.120804
12 H 2.457869 2.543939 2.634628 2.129615 2.436392
13 H 2.391237 3.105388 2.541835 2.126771 3.055697
14 C 3.146812 3.452004 4.034800 1.389618 2.121165
15 H 3.444395 4.023159 4.158323 2.127591 3.056523
16 H 4.038745 4.172016 5.000435 2.130387 2.437281
11 12 13 14 15
11 C 0.000000
12 H 1.076070 0.000000
13 H 1.074181 1.801695 0.000000
14 C 2.412819 3.378740 2.706710 0.000000
15 H 2.705831 3.757370 2.557174 1.074225 0.000000
16 H 3.378661 4.251352 3.757215 1.076027 1.801548
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 1.412390 0.000477 0.277395
2 1 0 1.804135 -0.002083 1.279402
3 6 0 0.977317 -1.204894 -0.259594
4 1 0 1.303491 -2.125236 0.192485
5 1 0 0.821203 -1.273732 -1.320194
6 6 0 0.976833 1.207553 -0.253651
7 1 0 0.825815 1.282136 -1.314685
8 1 0 1.298734 2.125809 0.205841
9 6 0 -1.412378 -0.002278 -0.277277
10 1 0 -1.804864 -0.005677 -1.279005
11 6 0 -0.979435 1.205791 0.253582
12 1 0 -1.303548 2.123350 -0.205723
13 1 0 -0.827145 1.281383 1.314223
14 6 0 -0.974810 -1.207016 0.259545
15 1 0 -0.817766 -1.275768 1.320003
16 1 0 -1.299551 -2.127979 -0.192345
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5904946 4.0338788 2.4713898
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.7601417693 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.619319262 A.U. after 10 cycles
Convg = 0.5089D-08 -V/T = 2.0017
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 -0.000312056 0.000127451 0.000068430
2 1 -0.000012505 0.000012396 0.000004136
3 6 0.000012845 -0.000014781 0.000182159
4 1 0.000025331 0.000003100 0.000040823
5 1 -0.000002781 0.000047761 -0.000029705
6 6 0.000232558 -0.000097278 -0.000374167
7 1 -0.000011101 -0.000120924 0.000139470
8 1 0.000115794 0.000028284 -0.000023967
9 6 0.000229133 0.000283679 0.000055330
10 1 -0.000003861 0.000006991 -0.000006246
11 6 -0.000184206 -0.000123098 0.000184292
12 1 -0.000075120 0.000036072 -0.000002784
13 1 -0.000052158 -0.000033859 -0.000018926
14 6 0.000037338 -0.000154847 -0.000230805
15 1 0.000013905 0.000013831 0.000083556
16 1 -0.000013118 -0.000014778 -0.000071596
-------------------------------------------------------------------
Cartesian Forces: Max 0.000374167 RMS 0.000123500
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000137582 RMS 0.000027487
Search for a saddle point.
Step number 12 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Update second derivatives using D2CorX and points 8 9 10 11 12
ITU= 0 0 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- -0.02592 0.00161 0.00612 0.00704 0.00839
Eigenvalues --- 0.00877 0.00959 0.01000 0.01138 0.01191
Eigenvalues --- 0.01229 0.01293 0.01373 0.01443 0.01536
Eigenvalues --- 0.01630 0.01681 0.01782 0.01987 0.02145
Eigenvalues --- 0.02995 0.03183 0.03575 0.04269 0.05388
Eigenvalues --- 0.05851 0.06153 0.08082 0.17093 0.21737
Eigenvalues --- 0.23920 0.25873 0.26477 0.27364 0.27830
Eigenvalues --- 0.28149 0.30812 0.30894 0.31945 0.33084
Eigenvalues --- 0.40419 0.40457
Eigenvectors required to have negative eigenvalues:
R12 R21 R15 R14 R22
1 -0.32789 0.27950 -0.21560 -0.19536 0.18777
R26 R13 R17 D8 D106
1 0.18278 -0.14242 -0.13410 0.12344 -0.12220
RFO step: Lambda0=2.780259474D-07 Lambda=-6.85456311D-06.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00244645 RMS(Int)= 0.00000853
Iteration 2 RMS(Cart)= 0.00000432 RMS(Int)= 0.00000450
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03309 0.00001 0.00000 -0.00003 -0.00003 2.03307
R2 2.62567 0.00001 0.00000 -0.00046 -0.00046 2.62522
R3 2.62444 0.00014 0.00000 0.00097 0.00098 2.62542
R4 5.43998 0.00004 0.00000 0.00067 0.00067 5.44065
R5 5.06156 0.00005 0.00000 -0.00310 -0.00311 5.05845
R6 5.25441 0.00002 0.00000 -0.00670 -0.00671 5.24770
R7 5.05553 -0.00002 0.00000 0.00292 0.00292 5.05845
R8 5.24018 0.00001 0.00000 0.00742 0.00741 5.24759
R9 2.03336 0.00000 0.00000 -0.00004 -0.00004 2.03332
R10 2.03001 0.00003 0.00000 -0.00007 -0.00007 2.02995
R11 5.05559 -0.00003 0.00000 0.00291 0.00291 5.05849
R12 3.81720 -0.00005 0.00000 0.00119 0.00119 3.81840
R13 4.52054 -0.00001 0.00000 0.00055 0.00055 4.52110
R14 4.64455 -0.00006 0.00000 -0.00114 -0.00114 4.64341
R15 4.64361 -0.00003 0.00000 -0.00008 -0.00008 4.64353
R16 5.24145 0.00000 0.00000 0.00613 0.00613 5.24757
R17 4.52182 -0.00002 0.00000 -0.00089 -0.00089 4.52093
R18 2.03017 -0.00003 0.00000 -0.00026 -0.00026 2.02991
R19 2.03350 -0.00004 0.00000 -0.00017 -0.00017 2.03333
R20 5.06100 0.00008 0.00000 -0.00222 -0.00223 5.05877
R21 3.81906 0.00003 0.00000 -0.00074 -0.00074 3.81832
R22 4.64470 -0.00002 0.00000 -0.00116 -0.00116 4.64354
R23 4.51878 0.00004 0.00000 0.00207 0.00207 4.52085
R24 5.25583 0.00004 0.00000 -0.00810 -0.00811 5.24772
R25 4.52123 -0.00002 0.00000 -0.00097 -0.00097 4.52026
R26 4.64379 -0.00001 0.00000 -0.00017 -0.00017 4.64363
R27 2.03312 0.00000 0.00000 -0.00006 -0.00006 2.03306
R28 2.62440 0.00012 0.00000 0.00106 0.00107 2.62547
R29 2.62600 -0.00009 0.00000 -0.00085 -0.00084 2.62515
R30 2.03348 -0.00003 0.00000 -0.00014 -0.00014 2.03334
R31 2.02991 0.00001 0.00000 0.00017 0.00017 2.03008
R32 2.02999 0.00003 0.00000 -0.00003 -0.00003 2.02996
R33 2.03340 0.00000 0.00000 -0.00011 -0.00011 2.03328
A1 2.06224 0.00001 0.00000 0.00064 0.00065 2.06288
A2 2.06280 0.00002 0.00000 -0.00001 0.00000 2.06280
A3 2.13737 0.00001 0.00000 0.00057 0.00057 2.13795
A4 1.91188 0.00000 0.00000 -0.00199 -0.00199 1.90988
A5 1.51785 0.00000 0.00000 -0.00239 -0.00239 1.51546
A6 1.90716 0.00002 0.00000 0.00271 0.00271 1.90987
A7 1.51233 0.00001 0.00000 0.00313 0.00313 1.51547
A8 2.10368 -0.00003 0.00000 -0.00042 -0.00043 2.10326
A9 1.67834 -0.00001 0.00000 0.00115 0.00114 1.67948
A10 1.86664 0.00000 0.00000 -0.00015 -0.00016 1.86648
A11 1.68091 -0.00001 0.00000 -0.00139 -0.00140 1.67951
A12 1.86666 0.00000 0.00000 -0.00026 -0.00027 1.86638
A13 0.76979 0.00003 0.00000 0.00064 0.00064 0.77043
A14 0.77106 -0.00001 0.00000 -0.00075 -0.00075 0.77032
A15 0.93505 0.00000 0.00000 -0.00019 -0.00019 0.93486
A16 1.03826 -0.00001 0.00000 -0.00075 -0.00075 1.03751
A17 1.03759 0.00001 0.00000 0.00001 0.00001 1.03760
A18 0.95703 0.00001 0.00000 -0.00060 -0.00059 0.95644
A19 2.07684 -0.00001 0.00000 0.00025 0.00025 2.07708
A20 2.07449 0.00002 0.00000 0.00022 0.00023 2.07472
A21 2.22096 0.00001 0.00000 0.00126 0.00125 2.22221
A22 1.98674 -0.00001 0.00000 -0.00015 -0.00015 1.98660
A23 2.28901 -0.00002 0.00000 -0.00148 -0.00148 2.28753
A24 1.49543 0.00000 0.00000 -0.00240 -0.00240 1.49303
A25 1.51886 0.00000 0.00000 0.00089 0.00089 1.51975
A26 2.14241 0.00001 0.00000 -0.00155 -0.00155 2.14086
A27 1.43873 -0.00001 0.00000 -0.00301 -0.00301 1.43572
A28 0.85978 -0.00001 0.00000 -0.00062 -0.00061 0.85916
A29 0.85200 -0.00002 0.00000 -0.00037 -0.00037 0.85163
A30 0.76070 0.00001 0.00000 0.00004 0.00004 0.76074
A31 2.07382 0.00007 0.00000 0.00134 0.00134 2.07516
A32 2.07668 0.00000 0.00000 0.00024 0.00024 2.07692
A33 2.22353 -0.00004 0.00000 -0.00135 -0.00137 2.22217
A34 1.98727 -0.00004 0.00000 -0.00080 -0.00080 1.98646
A35 1.43334 -0.00003 0.00000 0.00185 0.00186 1.43519
A36 2.14049 -0.00002 0.00000 0.00004 0.00004 2.14053
A37 2.28646 0.00001 0.00000 0.00120 0.00119 2.28765
A38 1.52204 -0.00001 0.00000 -0.00205 -0.00204 1.52000
A39 1.49006 -0.00001 0.00000 0.00283 0.00283 1.49289
A40 0.85105 0.00001 0.00000 0.00059 0.00059 0.85164
A41 0.85888 0.00002 0.00000 0.00040 0.00040 0.85929
A42 0.76089 -0.00001 0.00000 -0.00013 -0.00014 0.76075
A43 0.77087 0.00001 0.00000 -0.00051 -0.00051 0.77036
A44 0.76954 0.00003 0.00000 0.00094 0.00094 0.77048
A45 2.13811 0.00001 0.00000 -0.00024 -0.00024 2.13787
A46 0.93495 0.00002 0.00000 -0.00009 -0.00009 0.93486
A47 1.03704 0.00004 0.00000 0.00069 0.00070 1.03774
A48 1.90773 0.00001 0.00000 0.00208 0.00208 1.90981
A49 1.68106 0.00000 0.00000 -0.00165 -0.00166 1.67940
A50 1.03793 0.00001 0.00000 -0.00037 -0.00036 1.03757
A51 0.95624 0.00004 0.00000 0.00043 0.00043 0.95667
A52 1.51299 0.00000 0.00000 0.00242 0.00242 1.51541
A53 1.86653 0.00000 0.00000 -0.00019 -0.00020 1.86633
A54 1.91249 -0.00001 0.00000 -0.00267 -0.00267 1.90982
A55 1.67832 0.00000 0.00000 0.00113 0.00112 1.67945
A56 1.51851 0.00000 0.00000 -0.00308 -0.00308 1.51543
A57 1.86613 0.00002 0.00000 0.00046 0.00046 1.86659
A58 2.06279 0.00001 0.00000 0.00003 0.00003 2.06282
A59 2.06215 0.00001 0.00000 0.00076 0.00076 2.06291
A60 2.10403 -0.00002 0.00000 -0.00087 -0.00088 2.10315
A61 0.85847 0.00004 0.00000 0.00096 0.00096 0.85943
A62 0.85103 0.00001 0.00000 0.00059 0.00060 0.85163
A63 2.28693 0.00001 0.00000 0.00072 0.00071 2.28764
A64 0.76094 -0.00002 0.00000 -0.00020 -0.00020 0.76074
A65 1.49099 -0.00003 0.00000 0.00178 0.00179 1.49277
A66 2.13886 -0.00001 0.00000 0.00200 0.00200 2.14086
A67 2.22340 -0.00002 0.00000 -0.00109 -0.00111 2.22230
A68 1.52248 -0.00001 0.00000 -0.00253 -0.00253 1.51995
A69 1.43175 0.00000 0.00000 0.00376 0.00377 1.43552
A70 2.07680 0.00000 0.00000 0.00023 0.00023 2.07703
A71 2.07470 0.00003 0.00000 0.00008 0.00008 2.07478
A72 1.98685 -0.00001 0.00000 -0.00033 -0.00033 1.98652
A73 0.85199 0.00000 0.00000 -0.00036 -0.00036 0.85164
A74 0.85957 0.00002 0.00000 -0.00034 -0.00034 0.85923
A75 2.28950 -0.00001 0.00000 -0.00200 -0.00200 2.28750
A76 0.76072 0.00001 0.00000 0.00002 0.00002 0.76074
A77 2.22102 0.00004 0.00000 0.00125 0.00123 2.22225
A78 1.43789 0.00000 0.00000 -0.00206 -0.00206 1.43583
A79 1.51930 -0.00001 0.00000 0.00039 0.00040 1.51970
A80 2.14149 0.00002 0.00000 -0.00052 -0.00053 2.14097
A81 1.49613 -0.00002 0.00000 -0.00318 -0.00318 1.49295
A82 2.07473 0.00001 0.00000 -0.00015 -0.00014 2.07459
A83 2.07688 -0.00002 0.00000 0.00027 0.00026 2.07714
A84 1.98660 -0.00001 0.00000 0.00002 0.00002 1.98662
D1 -0.31818 0.00000 0.00000 0.00305 0.00305 -0.31512
D2 -2.87325 0.00002 0.00000 0.00250 0.00250 -2.87075
D3 1.60684 0.00001 0.00000 0.00576 0.00576 1.61260
D4 -3.10504 -0.00001 0.00000 0.00236 0.00237 -3.10267
D5 0.62308 0.00001 0.00000 0.00181 0.00182 0.62489
D6 -1.18002 -0.00001 0.00000 0.00507 0.00508 -1.17494
D7 -2.34389 0.00001 0.00000 0.00444 0.00445 -2.33945
D8 1.38422 0.00003 0.00000 0.00390 0.00390 1.38812
D9 -0.41887 0.00001 0.00000 0.00715 0.00716 -0.41172
D10 -1.98953 0.00000 0.00000 0.00575 0.00576 -1.98378
D11 1.73858 0.00002 0.00000 0.00521 0.00520 1.74379
D12 -0.06451 0.00000 0.00000 0.00846 0.00846 -0.05605
D13 2.86782 0.00004 0.00000 0.00309 0.00310 2.87092
D14 0.31314 -0.00001 0.00000 0.00193 0.00193 0.31507
D15 -1.61886 0.00003 0.00000 0.00602 0.00602 -1.61284
D16 -0.62861 0.00005 0.00000 0.00391 0.00391 -0.62470
D17 3.09989 0.00000 0.00000 0.00275 0.00274 3.10263
D18 1.16789 0.00004 0.00000 0.00684 0.00683 1.17472
D19 -1.39341 0.00006 0.00000 0.00544 0.00543 -1.38797
D20 2.33509 0.00001 0.00000 0.00427 0.00426 2.33936
D21 0.40310 0.00005 0.00000 0.00836 0.00835 0.41145
D22 -1.75036 0.00006 0.00000 0.00667 0.00667 -1.74370
D23 1.97814 0.00000 0.00000 0.00550 0.00550 1.98364
D24 0.04614 0.00005 0.00000 0.00959 0.00959 0.05573
D25 -2.41881 0.00000 0.00000 -0.00086 -0.00086 -2.41968
D26 2.42058 -0.00003 0.00000 -0.00120 -0.00121 2.41937
D27 -3.13503 0.00001 0.00000 -0.00656 -0.00656 -3.14159
D28 3.13627 -0.00002 0.00000 0.00521 0.00521 3.14148
D29 1.69248 -0.00005 0.00000 0.00487 0.00487 1.69735
D30 2.42006 -0.00002 0.00000 -0.00049 -0.00049 2.41957
D31 -1.70218 -0.00002 0.00000 0.00430 0.00430 -1.69788
D32 3.13721 -0.00005 0.00000 0.00396 0.00396 3.14117
D33 -2.41840 -0.00001 0.00000 -0.00139 -0.00139 -2.41979
D34 2.46127 -0.00002 0.00000 0.00093 0.00093 2.46220
D35 1.43196 0.00004 0.00000 0.00198 0.00198 1.43394
D36 1.99044 0.00000 0.00000 -0.00681 -0.00681 1.98363
D37 -1.67834 -0.00001 0.00000 0.00150 0.00150 -1.67684
D38 -2.70765 0.00005 0.00000 0.00255 0.00256 -2.70510
D39 -2.14917 0.00001 0.00000 -0.00624 -0.00624 -2.15541
D40 -2.07692 0.00001 0.00000 0.00568 0.00568 -2.07123
D41 -3.10622 0.00006 0.00000 0.00673 0.00674 -3.09949
D42 -2.54774 0.00003 0.00000 -0.00206 -0.00206 -2.54980
D43 -2.53612 0.00000 0.00000 0.00597 0.00597 -2.53015
D44 2.71776 0.00005 0.00000 0.00702 0.00702 2.72478
D45 -3.00695 0.00002 0.00000 -0.00177 -0.00177 -3.00872
D46 -1.43563 0.00000 0.00000 0.00152 0.00152 -1.43411
D47 -2.46360 0.00000 0.00000 0.00115 0.00115 -2.46246
D48 -1.97845 0.00001 0.00000 -0.00496 -0.00496 -1.98341
D49 2.70378 -0.00002 0.00000 0.00124 0.00124 2.70502
D50 1.67580 -0.00002 0.00000 0.00087 0.00087 1.67667
D51 2.16096 -0.00002 0.00000 -0.00525 -0.00524 2.15571
D52 3.09335 0.00002 0.00000 0.00594 0.00594 3.09929
D53 2.06538 0.00002 0.00000 0.00556 0.00557 2.07094
D54 2.55053 0.00002 0.00000 -0.00055 -0.00054 2.54999
D55 -2.73150 0.00001 0.00000 0.00650 0.00650 -2.72500
D56 2.52370 0.00001 0.00000 0.00613 0.00613 2.52983
D57 3.00886 0.00002 0.00000 0.00002 0.00002 3.00888
D58 2.55050 0.00002 0.00000 -0.00063 -0.00062 2.54987
D59 3.00904 0.00000 0.00000 -0.00039 -0.00039 3.00865
D60 -1.97812 0.00001 0.00000 -0.00545 -0.00545 -1.98357
D61 2.16102 0.00000 0.00000 -0.00542 -0.00541 2.15560
D62 2.06552 0.00001 0.00000 0.00534 0.00535 2.07086
D63 2.52406 -0.00002 0.00000 0.00557 0.00557 2.52964
D64 -2.46310 -0.00001 0.00000 0.00052 0.00052 -2.46258
D65 1.67604 -0.00002 0.00000 0.00055 0.00055 1.67659
D66 3.09335 0.00003 0.00000 0.00589 0.00589 3.09924
D67 -2.73129 0.00001 0.00000 0.00612 0.00612 -2.72517
D68 -1.43526 0.00002 0.00000 0.00107 0.00106 -1.43420
D69 2.70388 0.00001 0.00000 0.00110 0.00110 2.70497
D70 -2.03381 0.00000 0.00000 0.00426 0.00426 -2.02956
D71 -0.89879 0.00001 0.00000 -0.00400 -0.00400 -0.90279
D72 -2.54770 0.00002 0.00000 -0.00185 -0.00185 -2.54955
D73 -3.00695 0.00001 0.00000 -0.00148 -0.00148 -3.00843
D74 1.99020 0.00000 0.00000 -0.00630 -0.00630 1.98390
D75 -2.14929 0.00001 0.00000 -0.00585 -0.00585 -2.15514
D76 -3.10622 0.00005 0.00000 0.00682 0.00682 -3.09939
D77 2.71772 0.00004 0.00000 0.00719 0.00719 2.72491
D78 1.43169 0.00003 0.00000 0.00237 0.00237 1.43406
D79 -2.70781 0.00003 0.00000 0.00282 0.00282 -2.70498
D80 -2.07720 0.00002 0.00000 0.00615 0.00615 -2.07106
D81 -2.53646 0.00001 0.00000 0.00652 0.00652 -2.52994
D82 2.46070 0.00000 0.00000 0.00170 0.00170 2.46240
D83 -1.67879 0.00001 0.00000 0.00215 0.00215 -1.67665
D84 2.02401 -0.00001 0.00000 0.00519 0.00519 2.02921
D85 0.90718 0.00003 0.00000 -0.00392 -0.00392 0.90326
D86 0.40274 0.00005 0.00000 0.00867 0.00866 0.41141
D87 2.33542 0.00001 0.00000 0.00406 0.00405 2.33947
D88 -1.39215 0.00003 0.00000 0.00391 0.00391 -1.38824
D89 0.04572 0.00004 0.00000 0.01002 0.01001 0.05573
D90 1.97839 0.00000 0.00000 0.00540 0.00540 1.98379
D91 -1.74918 0.00003 0.00000 0.00526 0.00526 -1.74392
D92 -1.61999 0.00003 0.00000 0.00724 0.00724 -1.61275
D93 0.31269 -0.00001 0.00000 0.00262 0.00262 0.31531
D94 2.86830 0.00002 0.00000 0.00248 0.00248 2.87078
D95 1.16750 0.00004 0.00000 0.00713 0.00712 1.17462
D96 3.10018 -0.00001 0.00000 0.00251 0.00251 3.10269
D97 -0.62740 0.00002 0.00000 0.00237 0.00237 -0.62503
D98 -0.41853 0.00000 0.00000 0.00681 0.00682 -0.41171
D99 1.38359 0.00004 0.00000 0.00459 0.00460 1.38818
D100 -2.34432 0.00000 0.00000 0.00486 0.00486 -2.33946
D101 -0.06393 -0.00002 0.00000 0.00777 0.00777 -0.05616
D102 1.73818 0.00002 0.00000 0.00555 0.00555 1.74373
D103 -1.98972 -0.00002 0.00000 0.00581 0.00582 -1.98391
D104 1.60789 -0.00001 0.00000 0.00464 0.00464 1.61252
D105 -2.87318 0.00004 0.00000 0.00242 0.00241 -2.87077
D106 -0.31791 0.00000 0.00000 0.00268 0.00268 -0.31522
D107 -1.17973 -0.00001 0.00000 0.00489 0.00490 -1.17483
D108 0.62239 0.00004 0.00000 0.00267 0.00267 0.62506
D109 -3.10552 0.00000 0.00000 0.00294 0.00294 -3.10258
Item Value Threshold Converged?
Maximum Force 0.000138 0.000450 YES
RMS Force 0.000027 0.000300 YES
Maximum Displacement 0.012317 0.001800 NO
RMS Displacement 0.002447 0.001200 NO
Predicted change in Energy=-3.298578D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.808448 1.560284 -0.470691
2 1 0 -3.882356 1.551776 -0.406617
3 6 0 -2.146734 2.760062 -0.241423
4 1 0 -2.700480 3.680778 -0.299731
5 1 0 -1.119623 2.851674 -0.542350
6 6 0 -2.134662 0.350516 -0.358142
7 1 0 -1.106789 0.298235 -0.665731
8 1 0 -2.679396 -0.565632 -0.505435
9 6 0 -1.119139 1.456029 1.858343
10 1 0 -0.045240 1.464545 1.794193
11 6 0 -1.780850 0.256121 1.628966
12 1 0 -1.227029 -0.664556 1.687327
13 1 0 -2.808015 0.164358 1.929913
14 6 0 -1.793016 2.665576 1.745741
15 1 0 -2.820839 2.717203 2.053706
16 1 0 -1.248624 3.581906 1.892996
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.075852 0.000000
3 C 1.389206 2.121232 0.000000
4 H 2.130112 2.437398 1.075989 0.000000
5 H 2.127193 3.056281 1.074201 1.801496 0.000000
6 C 1.389315 2.121276 2.412402 3.378492 2.705555
7 H 2.127546 3.056514 2.705941 3.757047 2.556450
8 H 2.130113 2.437272 3.378413 4.251442 3.756626
9 C 2.879068 3.574155 2.676840 3.479573 2.776896
10 H 3.574099 4.424323 3.199746 4.043081 2.921961
11 C 2.676819 3.199789 3.146736 4.036566 3.448004
12 H 3.479632 4.043203 4.036575 5.000138 4.164957
13 H 2.776961 2.922073 3.448140 4.165103 4.022986
14 C 2.676815 3.199771 2.020609 2.457250 2.392373
15 H 2.776904 2.922025 2.392461 2.545904 3.106723
16 H 3.479514 4.043042 2.457188 2.631674 2.545740
6 7 8 9 10
6 C 0.000000
7 H 1.074181 0.000000
8 H 1.075992 1.801403 0.000000
9 C 2.676986 2.776975 3.479794 0.000000
10 H 3.199889 2.922052 4.043351 1.075847 0.000000
11 C 2.020567 2.392021 2.457301 1.389336 2.121304
12 H 2.457256 2.545251 2.631987 2.130204 2.437441
13 H 2.392333 3.106358 2.545653 2.127402 3.056441
14 C 3.146832 3.448247 4.036604 1.389171 2.121214
15 H 3.448052 4.023023 4.164879 2.127090 3.056215
16 H 4.036653 4.165297 5.000165 2.130099 2.437440
11 12 13 14 15
11 C 0.000000
12 H 1.075996 0.000000
13 H 1.074271 1.801517 0.000000
14 C 2.412315 3.378392 2.705593 0.000000
15 H 2.705348 3.756429 2.555877 1.074210 0.000000
16 H 3.378435 4.251495 3.756687 1.075968 1.801499
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 1.412479 -0.000718 0.277639
2 1 0 1.804590 -0.000906 1.279490
3 6 0 0.976550 -1.206633 -0.256805
4 1 0 1.299809 -2.126376 0.198528
5 1 0 0.822285 -1.278338 -1.317450
6 6 0 0.977724 1.205769 -0.256752
7 1 0 0.823232 1.278112 -1.317301
8 1 0 1.301963 2.125065 0.198793
9 6 0 -1.412529 0.000569 -0.277664
10 1 0 -1.804566 0.000753 -1.279539
11 6 0 -0.976508 1.206620 0.256735
12 1 0 -1.299844 2.126322 -0.198644
13 1 0 -0.822244 1.278474 1.317441
14 6 0 -0.977696 -1.205695 0.256793
15 1 0 -0.823593 -1.277403 1.317471
16 1 0 -1.301750 -2.125173 -0.198461
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5906978 4.0334076 2.4715205
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.7566784398 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.619322416 A.U. after 10 cycles
Convg = 0.7144D-08 -V/T = 2.0017
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 0.000021535 -0.000049332 -0.000041938
2 1 0.000005004 -0.000002952 0.000014604
3 6 -0.000019357 0.000007876 0.000004953
4 1 0.000003017 0.000002424 -0.000002643
5 1 0.000028125 0.000010253 0.000005090
6 6 -0.000057452 0.000008667 0.000080309
7 1 0.000027877 0.000034477 -0.000041136
8 1 0.000003310 -0.000005619 -0.000000662
9 6 0.000012811 -0.000099761 -0.000005117
10 1 0.000001499 -0.000000224 -0.000014688
11 6 -0.000008854 0.000027078 -0.000003926
12 1 -0.000004689 0.000001280 0.000003030
13 1 0.000023721 0.000005401 -0.000002244
14 6 -0.000014496 0.000024363 0.000010204
15 1 -0.000026713 0.000022153 -0.000014357
16 1 0.000004662 0.000013916 0.000008523
-------------------------------------------------------------------
Cartesian Forces: Max 0.000099761 RMS 0.000026716
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000038549 RMS 0.000006596
Search for a saddle point.
Step number 13 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Update second derivatives using D2CorX and points 8 9 10 11 12
13
ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0
Eigenvalues --- -0.02612 0.00144 0.00636 0.00696 0.00839
Eigenvalues --- 0.00885 0.00962 0.01000 0.01140 0.01188
Eigenvalues --- 0.01231 0.01293 0.01384 0.01444 0.01524
Eigenvalues --- 0.01620 0.01681 0.01806 0.01992 0.02145
Eigenvalues --- 0.02996 0.03183 0.03581 0.04290 0.05440
Eigenvalues --- 0.05851 0.06171 0.08118 0.17174 0.21735
Eigenvalues --- 0.23909 0.25860 0.26477 0.27353 0.27831
Eigenvalues --- 0.28149 0.30807 0.30891 0.31938 0.33066
Eigenvalues --- 0.40418 0.40457
Eigenvectors required to have negative eigenvalues:
R12 R21 R15 R14 R22
1 -0.32811 0.27966 -0.21734 -0.19861 0.18566
R26 R13 R17 D8 D88
1 0.18152 -0.14170 -0.13413 0.12346 0.12119
RFO step: Lambda0=6.820145143D-12 Lambda=-1.98091837D-07.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00021524 RMS(Int)= 0.00000009
Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000005
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306
R2 2.62522 0.00001 0.00000 0.00017 0.00017 2.62539
R3 2.62542 -0.00002 0.00000 -0.00012 -0.00012 2.62530
R4 5.44065 0.00000 0.00000 -0.00020 -0.00020 5.44045
R5 5.05845 -0.00001 0.00000 -0.00023 -0.00023 5.05823
R6 5.24770 0.00000 0.00000 -0.00039 -0.00039 5.24730
R7 5.05845 0.00001 0.00000 -0.00006 -0.00006 5.05838
R8 5.24759 0.00001 0.00000 0.00013 0.00013 5.24772
R9 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333
R10 2.02995 0.00002 0.00000 0.00009 0.00009 2.03004
R11 5.05849 0.00001 0.00000 -0.00009 -0.00009 5.05841
R12 3.81840 0.00000 0.00000 -0.00043 -0.00043 3.81797
R13 4.52110 0.00000 0.00000 -0.00068 -0.00068 4.52042
R14 4.64341 0.00001 0.00000 -0.00027 -0.00027 4.64314
R15 4.64353 0.00000 0.00000 -0.00040 -0.00040 4.64313
R16 5.24757 0.00001 0.00000 0.00021 0.00021 5.24778
R17 4.52093 0.00000 0.00000 -0.00046 -0.00046 4.52047
R18 2.02991 0.00002 0.00000 0.00019 0.00019 2.03009
R19 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334
R20 5.05877 -0.00001 0.00000 -0.00075 -0.00075 5.05802
R21 3.81832 0.00000 0.00000 -0.00034 -0.00034 3.81798
R22 4.64354 0.00000 0.00000 -0.00034 -0.00034 4.64320
R23 4.52085 -0.00001 0.00000 -0.00013 -0.00013 4.52072
R24 5.24772 -0.00001 0.00000 -0.00039 -0.00039 5.24733
R25 4.52026 0.00001 0.00000 0.00087 0.00087 4.52113
R26 4.64363 0.00000 0.00000 -0.00046 -0.00046 4.64317
R27 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306
R28 2.62547 -0.00002 0.00000 -0.00020 -0.00020 2.62527
R29 2.62515 0.00004 0.00000 0.00028 0.00028 2.62544
R30 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333
R31 2.03008 -0.00001 0.00000 -0.00008 -0.00008 2.03000
R32 2.02996 0.00002 0.00000 0.00010 0.00010 2.03006
R33 2.03328 0.00001 0.00000 0.00006 0.00006 2.03335
A1 2.06288 0.00000 0.00000 -0.00009 -0.00009 2.06279
A2 2.06280 0.00000 0.00000 0.00004 0.00004 2.06284
A3 2.13795 0.00000 0.00000 -0.00042 -0.00042 2.13753
A4 1.90988 0.00000 0.00000 -0.00047 -0.00047 1.90942
A5 1.51546 0.00000 0.00000 -0.00048 -0.00048 1.51498
A6 1.90987 0.00000 0.00000 -0.00029 -0.00029 1.90957
A7 1.51547 -0.00001 0.00000 -0.00032 -0.00032 1.51515
A8 2.10326 0.00000 0.00000 -0.00015 -0.00015 2.10311
A9 1.67948 0.00000 0.00000 0.00001 0.00001 1.67948
A10 1.86648 0.00000 0.00000 -0.00008 -0.00008 1.86640
A11 1.67951 0.00000 0.00000 -0.00014 -0.00014 1.67937
A12 1.86638 0.00001 0.00000 0.00009 0.00009 1.86647
A13 0.77043 -0.00001 0.00000 0.00000 0.00000 0.77042
A14 0.77032 0.00001 0.00000 0.00015 0.00015 0.77047
A15 0.93486 0.00000 0.00000 0.00005 0.00005 0.93491
A16 1.03751 0.00001 0.00000 0.00018 0.00018 1.03769
A17 1.03760 0.00000 0.00000 0.00004 0.00004 1.03764
A18 0.95644 0.00000 0.00000 0.00017 0.00017 0.95661
A19 2.07708 0.00000 0.00000 -0.00004 -0.00004 2.07705
A20 2.07472 0.00000 0.00000 0.00018 0.00018 2.07490
A21 2.22221 0.00000 0.00000 0.00013 0.00013 2.22234
A22 1.98660 0.00000 0.00000 -0.00015 -0.00015 1.98644
A23 2.28753 0.00001 0.00000 0.00005 0.00005 2.28758
A24 1.49303 -0.00001 0.00000 -0.00029 -0.00029 1.49273
A25 1.51975 0.00000 0.00000 0.00011 0.00011 1.51986
A26 2.14086 0.00000 0.00000 -0.00002 -0.00002 2.14083
A27 1.43572 -0.00001 0.00000 -0.00029 -0.00029 1.43543
A28 0.85916 0.00001 0.00000 0.00022 0.00022 0.85939
A29 0.85163 0.00001 0.00000 0.00008 0.00008 0.85171
A30 0.76074 0.00000 0.00000 0.00006 0.00006 0.76080
A31 2.07516 -0.00002 0.00000 -0.00063 -0.00063 2.07453
A32 2.07692 0.00000 0.00000 0.00020 0.00020 2.07712
A33 2.22217 0.00001 0.00000 0.00012 0.00012 2.22228
A34 1.98646 0.00001 0.00000 0.00009 0.00009 1.98655
A35 1.43519 0.00001 0.00000 0.00088 0.00088 1.43607
A36 2.14053 0.00000 0.00000 0.00068 0.00068 2.14121
A37 2.28765 0.00000 0.00000 -0.00002 -0.00002 2.28763
A38 1.52000 0.00000 0.00000 -0.00033 -0.00033 1.51966
A39 1.49289 0.00000 0.00000 0.00015 0.00015 1.49304
A40 0.85164 0.00000 0.00000 0.00008 0.00008 0.85172
A41 0.85929 0.00000 0.00000 0.00005 0.00005 0.85933
A42 0.76075 0.00000 0.00000 0.00002 0.00002 0.76077
A43 0.77036 0.00001 0.00000 0.00009 0.00009 0.77045
A44 0.77048 0.00000 0.00000 -0.00010 -0.00010 0.77039
A45 2.13787 0.00000 0.00000 -0.00034 -0.00034 2.13754
A46 0.93486 0.00000 0.00000 0.00005 0.00005 0.93491
A47 1.03774 0.00000 0.00000 -0.00019 -0.00019 1.03755
A48 1.90981 0.00000 0.00000 -0.00023 -0.00023 1.90958
A49 1.67940 0.00000 0.00000 0.00004 0.00004 1.67944
A50 1.03757 0.00000 0.00000 0.00011 0.00011 1.03768
A51 0.95667 0.00000 0.00000 -0.00018 -0.00018 0.95649
A52 1.51541 0.00000 0.00000 -0.00025 -0.00025 1.51517
A53 1.86633 0.00001 0.00000 0.00019 0.00019 1.86652
A54 1.90982 0.00000 0.00000 -0.00040 -0.00040 1.90942
A55 1.67945 0.00000 0.00000 0.00004 0.00004 1.67948
A56 1.51543 0.00000 0.00000 -0.00046 -0.00046 1.51497
A57 1.86659 -0.00001 0.00000 -0.00028 -0.00028 1.86631
A58 2.06282 0.00000 0.00000 -0.00001 -0.00001 2.06281
A59 2.06291 0.00000 0.00000 -0.00012 -0.00012 2.06279
A60 2.10315 0.00000 0.00000 0.00001 0.00001 2.10316
A61 0.85943 -0.00001 0.00000 -0.00019 -0.00019 0.85923
A62 0.85163 0.00000 0.00000 0.00009 0.00009 0.85172
A63 2.28764 0.00000 0.00000 -0.00002 -0.00002 2.28763
A64 0.76074 0.00000 0.00000 0.00004 0.00004 0.76078
A65 1.49277 0.00000 0.00000 0.00035 0.00035 1.49312
A66 2.14086 0.00000 0.00000 0.00010 0.00010 2.14096
A67 2.22230 0.00000 0.00000 -0.00010 -0.00010 2.22220
A68 1.51995 0.00000 0.00000 -0.00027 -0.00027 1.51968
A69 1.43552 0.00000 0.00000 0.00031 0.00031 1.43583
A70 2.07703 0.00000 0.00000 0.00005 0.00005 2.07708
A71 2.07478 0.00000 0.00000 0.00000 0.00000 2.07478
A72 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651
A73 0.85164 0.00000 0.00000 0.00006 0.00006 0.85170
A74 0.85923 0.00001 0.00000 0.00014 0.00014 0.85937
A75 2.28750 0.00000 0.00000 0.00007 0.00007 2.28757
A76 0.76074 0.00000 0.00000 0.00005 0.00005 0.76079
A77 2.22225 0.00000 0.00000 0.00008 0.00008 2.22234
A78 1.43583 -0.00001 0.00000 -0.00043 -0.00043 1.43539
A79 1.51970 0.00000 0.00000 0.00016 0.00016 1.51986
A80 2.14097 0.00000 0.00000 -0.00018 -0.00018 2.14078
A81 1.49295 0.00000 0.00000 -0.00020 -0.00020 1.49275
A82 2.07459 0.00001 0.00000 0.00032 0.00032 2.07492
A83 2.07714 0.00000 0.00000 -0.00009 -0.00009 2.07705
A84 1.98662 -0.00001 0.00000 -0.00018 -0.00018 1.98644
D1 -0.31512 0.00000 0.00000 -0.00045 -0.00045 -0.31557
D2 -2.87075 -0.00001 0.00000 -0.00037 -0.00037 -2.87112
D3 1.61260 0.00000 0.00000 -0.00021 -0.00021 1.61240
D4 -3.10267 0.00000 0.00000 0.00015 0.00015 -3.10252
D5 0.62489 0.00000 0.00000 0.00023 0.00023 0.62512
D6 -1.17494 0.00000 0.00000 0.00040 0.00040 -1.17455
D7 -2.33945 0.00000 0.00000 0.00014 0.00014 -2.33930
D8 1.38812 -0.00001 0.00000 0.00022 0.00022 1.38833
D9 -0.41172 0.00000 0.00000 0.00038 0.00038 -0.41133
D10 -1.98378 0.00000 0.00000 0.00020 0.00020 -1.98358
D11 1.74379 -0.00001 0.00000 0.00027 0.00027 1.74406
D12 -0.05605 0.00000 0.00000 0.00044 0.00044 -0.05561
D13 2.87092 -0.00001 0.00000 0.00017 0.00017 2.87109
D14 0.31507 0.00000 0.00000 0.00077 0.00077 0.31583
D15 -1.61284 0.00000 0.00000 0.00097 0.00097 -1.61187
D16 -0.62470 -0.00001 0.00000 -0.00046 -0.00046 -0.62516
D17 3.10263 0.00000 0.00000 0.00014 0.00014 3.10277
D18 1.17472 -0.00001 0.00000 0.00034 0.00034 1.17506
D19 -1.38797 -0.00001 0.00000 -0.00025 -0.00025 -1.38823
D20 2.33936 0.00000 0.00000 0.00034 0.00034 2.33970
D21 0.41145 0.00000 0.00000 0.00054 0.00054 0.41200
D22 -1.74370 -0.00001 0.00000 -0.00014 -0.00014 -1.74384
D23 1.98364 0.00000 0.00000 0.00045 0.00045 1.98409
D24 0.05573 -0.00001 0.00000 0.00065 0.00065 0.05639
D25 -2.41968 0.00000 0.00000 0.00010 0.00010 -2.41957
D26 2.41937 0.00001 0.00000 0.00040 0.00040 2.41977
D27 -3.14159 0.00000 0.00000 -0.00023 -0.00023 3.14137
D28 3.14148 0.00001 0.00000 0.00040 0.00040 -3.14131
D29 1.69735 0.00001 0.00000 0.00069 0.00069 1.69804
D30 2.41957 0.00000 0.00000 0.00007 0.00007 2.41964
D31 -1.69788 0.00001 0.00000 0.00056 0.00056 -1.69732
D32 3.14117 0.00002 0.00000 0.00085 0.00085 -3.14116
D33 -2.41979 0.00000 0.00000 0.00023 0.00023 -2.41956
D34 2.46220 0.00001 0.00000 0.00060 0.00060 2.46280
D35 1.43394 0.00000 0.00000 0.00050 0.00050 1.43444
D36 1.98363 0.00000 0.00000 -0.00009 -0.00009 1.98354
D37 -1.67684 0.00000 0.00000 0.00034 0.00034 -1.67651
D38 -2.70510 -0.00001 0.00000 0.00023 0.00023 -2.70486
D39 -2.15541 0.00000 0.00000 -0.00036 -0.00036 -2.15577
D40 -2.07123 0.00000 0.00000 0.00057 0.00057 -2.07067
D41 -3.09949 -0.00001 0.00000 0.00046 0.00046 -3.09903
D42 -2.54980 0.00000 0.00000 -0.00013 -0.00013 -2.54993
D43 -2.53015 0.00000 0.00000 0.00063 0.00063 -2.52952
D44 2.72478 -0.00001 0.00000 0.00052 0.00052 2.72530
D45 -3.00872 0.00000 0.00000 -0.00007 -0.00007 -3.00879
D46 -1.43411 0.00000 0.00000 -0.00009 -0.00009 -1.43420
D47 -2.46246 0.00000 0.00000 -0.00007 -0.00007 -2.46253
D48 -1.98341 0.00000 0.00000 -0.00060 -0.00060 -1.98401
D49 2.70502 0.00000 0.00000 0.00003 0.00003 2.70505
D50 1.67667 0.00000 0.00000 0.00006 0.00006 1.67672
D51 2.15571 0.00000 0.00000 -0.00047 -0.00047 2.15524
D52 3.09929 0.00000 0.00000 0.00028 0.00028 3.09957
D53 2.07094 0.00000 0.00000 0.00031 0.00031 2.07125
D54 2.54999 0.00000 0.00000 -0.00022 -0.00022 2.54977
D55 -2.72500 -0.00001 0.00000 0.00029 0.00029 -2.72471
D56 2.52983 -0.00001 0.00000 0.00031 0.00031 2.53015
D57 3.00888 -0.00001 0.00000 -0.00022 -0.00022 3.00866
D58 2.54987 0.00000 0.00000 -0.00011 -0.00011 2.54977
D59 3.00865 0.00000 0.00000 0.00008 0.00008 3.00873
D60 -1.98357 0.00000 0.00000 -0.00045 -0.00045 -1.98401
D61 2.15560 0.00000 0.00000 -0.00037 -0.00037 2.15523
D62 2.07086 0.00000 0.00000 0.00039 0.00039 2.07125
D63 2.52964 0.00001 0.00000 0.00058 0.00058 2.53022
D64 -2.46258 0.00000 0.00000 0.00005 0.00005 -2.46253
D65 1.67659 0.00000 0.00000 0.00012 0.00012 1.67672
D66 3.09924 -0.00001 0.00000 0.00033 0.00033 3.09958
D67 -2.72517 0.00000 0.00000 0.00052 0.00052 -2.72464
D68 -1.43420 0.00000 0.00000 0.00000 0.00000 -1.43420
D69 2.70497 -0.00001 0.00000 0.00007 0.00007 2.70504
D70 -2.02956 0.00001 0.00000 0.00049 0.00049 -2.02907
D71 -0.90279 0.00000 0.00000 -0.00032 -0.00032 -0.90310
D72 -2.54955 -0.00001 0.00000 -0.00050 -0.00050 -2.55005
D73 -3.00843 -0.00001 0.00000 -0.00047 -0.00047 -3.00890
D74 1.98390 0.00000 0.00000 -0.00050 -0.00050 1.98341
D75 -2.15514 0.00000 0.00000 -0.00075 -0.00075 -2.15590
D76 -3.09939 0.00000 0.00000 0.00032 0.00032 -3.09907
D77 2.72491 0.00000 0.00000 0.00036 0.00036 2.72526
D78 1.43406 0.00000 0.00000 0.00032 0.00032 1.43439
D79 -2.70498 0.00000 0.00000 0.00007 0.00007 -2.70492
D80 -2.07106 0.00000 0.00000 0.00029 0.00029 -2.07076
D81 -2.52994 0.00000 0.00000 0.00033 0.00033 -2.52961
D82 2.46240 0.00000 0.00000 0.00029 0.00029 2.46269
D83 -1.67665 0.00000 0.00000 0.00004 0.00004 -1.67661
D84 2.02921 0.00000 0.00000 0.00041 0.00041 2.02962
D85 0.90326 -0.00001 0.00000 -0.00082 -0.00082 0.90244
D86 0.41141 0.00000 0.00000 0.00061 0.00061 0.41202
D87 2.33947 0.00000 0.00000 0.00016 0.00016 2.33963
D88 -1.38824 0.00000 0.00000 0.00022 0.00022 -1.38802
D89 0.05573 0.00000 0.00000 0.00068 0.00068 0.05641
D90 1.98379 0.00000 0.00000 0.00023 0.00023 1.98402
D91 -1.74392 0.00000 0.00000 0.00029 0.00029 -1.74363
D92 -1.61275 0.00000 0.00000 0.00087 0.00087 -1.61189
D93 0.31531 0.00000 0.00000 0.00041 0.00041 0.31572
D94 2.87078 0.00000 0.00000 0.00047 0.00047 2.87125
D95 1.17462 0.00000 0.00000 0.00049 0.00049 1.17511
D96 3.10269 0.00000 0.00000 0.00004 0.00004 3.10272
D97 -0.62503 0.00000 0.00000 0.00010 0.00010 -0.62493
D98 -0.41171 0.00000 0.00000 0.00039 0.00039 -0.41132
D99 1.38818 -0.00001 0.00000 0.00011 0.00011 1.38830
D100 -2.33946 0.00000 0.00000 0.00016 0.00016 -2.33930
D101 -0.05616 0.00000 0.00000 0.00064 0.00064 -0.05553
D102 1.74373 0.00000 0.00000 0.00036 0.00036 1.74409
D103 -1.98391 0.00000 0.00000 0.00041 0.00041 -1.98350
D104 1.61252 0.00000 0.00000 -0.00011 -0.00011 1.61241
D105 -2.87077 -0.00001 0.00000 -0.00039 -0.00039 -2.87116
D106 -0.31522 0.00000 0.00000 -0.00034 -0.00034 -0.31557
D107 -1.17483 0.00000 0.00000 0.00024 0.00024 -1.17460
D108 0.62506 -0.00001 0.00000 -0.00003 -0.00003 0.62503
D109 -3.10258 0.00000 0.00000 0.00001 0.00001 -3.10257
Item Value Threshold Converged?
Maximum Force 0.000039 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.001429 0.001800 YES
RMS Displacement 0.000215 0.001200 YES
Predicted change in Energy=-9.905163D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0759 -DE/DX = 0.0 !
! R2 R(1,3) 1.3892 -DE/DX = 0.0 !
! R3 R(1,6) 1.3893 -DE/DX = 0.0 !
! R4 R(1,9) 2.8791 -DE/DX = 0.0 !
! R5 R(1,11) 2.6768 -DE/DX = 0.0 !
! R6 R(1,13) 2.777 -DE/DX = 0.0 !
! R7 R(1,14) 2.6768 -DE/DX = 0.0 !
! R8 R(1,15) 2.7769 -DE/DX = 0.0 !
! R9 R(3,4) 1.076 -DE/DX = 0.0 !
! R10 R(3,5) 1.0742 -DE/DX = 0.0 !
! R11 R(3,9) 2.6768 -DE/DX = 0.0 !
! R12 R(3,14) 2.0206 -DE/DX = 0.0 !
! R13 R(3,15) 2.3925 -DE/DX = 0.0 !
! R14 R(3,16) 2.4572 -DE/DX = 0.0 !
! R15 R(4,14) 2.4572 -DE/DX = 0.0 !
! R16 R(5,9) 2.7769 -DE/DX = 0.0 !
! R17 R(5,14) 2.3924 -DE/DX = 0.0 !
! R18 R(6,7) 1.0742 -DE/DX = 0.0 !
! R19 R(6,8) 1.076 -DE/DX = 0.0 !
! R20 R(6,9) 2.677 -DE/DX = 0.0 !
! R21 R(6,11) 2.0206 -DE/DX = 0.0 !
! R22 R(6,12) 2.4573 -DE/DX = 0.0 !
! R23 R(6,13) 2.3923 -DE/DX = 0.0 !
! R24 R(7,9) 2.777 -DE/DX = 0.0 !
! R25 R(7,11) 2.392 -DE/DX = 0.0 !
! R26 R(8,11) 2.4573 -DE/DX = 0.0 !
! R27 R(9,10) 1.0758 -DE/DX = 0.0 !
! R28 R(9,11) 1.3893 -DE/DX = 0.0 !
! R29 R(9,14) 1.3892 -DE/DX = 0.0 !
! R30 R(11,12) 1.076 -DE/DX = 0.0 !
! R31 R(11,13) 1.0743 -DE/DX = 0.0 !
! R32 R(14,15) 1.0742 -DE/DX = 0.0 !
! R33 R(14,16) 1.076 -DE/DX = 0.0 !
! A1 A(2,1,3) 118.1945 -DE/DX = 0.0 !
! A2 A(2,1,6) 118.1895 -DE/DX = 0.0 !
! A3 A(2,1,9) 122.4953 -DE/DX = 0.0 !
! A4 A(2,1,11) 109.4282 -DE/DX = 0.0 !
! A5 A(2,1,13) 86.8297 -DE/DX = 0.0 !
! A6 A(2,1,14) 109.4273 -DE/DX = 0.0 !
! A7 A(2,1,15) 86.8299 -DE/DX = 0.0 !
! A8 A(3,1,6) 120.5077 -DE/DX = 0.0 !
! A9 A(3,1,11) 96.2269 -DE/DX = 0.0 !
! A10 A(3,1,13) 106.9414 -DE/DX = 0.0 !
! A11 A(6,1,14) 96.2289 -DE/DX = 0.0 !
! A12 A(6,1,15) 106.9358 -DE/DX = 0.0 !
! A13 A(9,1,13) 44.1423 -DE/DX = 0.0 !
! A14 A(9,1,15) 44.1359 -DE/DX = 0.0 !
! A15 A(11,1,14) 53.5636 -DE/DX = 0.0 !
! A16 A(11,1,15) 59.4449 -DE/DX = 0.0 !
! A17 A(13,1,14) 59.4502 -DE/DX = 0.0 !
! A18 A(13,1,15) 54.7998 -DE/DX = 0.0 !
! A19 A(1,3,4) 119.0082 -DE/DX = 0.0 !
! A20 A(1,3,5) 118.8727 -DE/DX = 0.0 !
! A21 A(1,3,16) 127.3234 -DE/DX = 0.0 !
! A22 A(4,3,5) 113.8235 -DE/DX = 0.0 !
! A23 A(4,3,9) 131.0656 -DE/DX = 0.0 !
! A24 A(4,3,15) 85.5441 -DE/DX = 0.0 !
! A25 A(4,3,16) 87.0751 -DE/DX = 0.0 !
! A26 A(5,3,15) 122.662 -DE/DX = 0.0 !
! A27 A(5,3,16) 82.2609 -DE/DX = 0.0 !
! A28 A(9,3,15) 49.2265 -DE/DX = 0.0 !
! A29 A(9,3,16) 48.795 -DE/DX = 0.0 !
! A30 A(15,3,16) 43.5871 -DE/DX = 0.0 !
! A31 A(1,6,7) 118.8981 -DE/DX = 0.0 !
! A32 A(1,6,8) 118.999 -DE/DX = 0.0 !
! A33 A(1,6,12) 127.3207 -DE/DX = 0.0 !
! A34 A(7,6,8) 113.8159 -DE/DX = 0.0 !
! A35 A(7,6,12) 82.2305 -DE/DX = 0.0 !
! A36 A(7,6,13) 122.6433 -DE/DX = 0.0 !
! A37 A(8,6,9) 131.0726 -DE/DX = 0.0 !
! A38 A(8,6,12) 87.0894 -DE/DX = 0.0 !
! A39 A(8,6,13) 85.5364 -DE/DX = 0.0 !
! A40 A(9,6,12) 48.7952 -DE/DX = 0.0 !
! A41 A(9,6,13) 49.2334 -DE/DX = 0.0 !
! A42 A(12,6,13) 43.5879 -DE/DX = 0.0 !
! A43 A(1,9,5) 44.1382 -DE/DX = 0.0 !
! A44 A(1,9,7) 44.1454 -DE/DX = 0.0 !
! A45 A(1,9,10) 122.4912 -DE/DX = 0.0 !
! A46 A(3,9,6) 53.5636 -DE/DX = 0.0 !
! A47 A(3,9,7) 59.4581 -DE/DX = 0.0 !
! A48 A(3,9,10) 109.4242 -DE/DX = 0.0 !
! A49 A(3,9,11) 96.2226 -DE/DX = 0.0 !
! A50 A(5,9,6) 59.4481 -DE/DX = 0.0 !
! A51 A(5,9,7) 54.813 -DE/DX = 0.0 !
! A52 A(5,9,10) 86.8268 -DE/DX = 0.0 !
! A53 A(5,9,11) 106.9329 -DE/DX = 0.0 !
! A54 A(6,9,10) 109.4245 -DE/DX = 0.0 !
! A55 A(6,9,14) 96.2252 -DE/DX = 0.0 !
! A56 A(7,9,10) 86.8278 -DE/DX = 0.0 !
! A57 A(7,9,14) 106.9477 -DE/DX = 0.0 !
! A58 A(10,9,11) 118.1907 -DE/DX = 0.0 !
! A59 A(10,9,14) 118.196 -DE/DX = 0.0 !
! A60 A(11,9,14) 120.5015 -DE/DX = 0.0 !
! A61 A(1,11,7) 49.2416 -DE/DX = 0.0 !
! A62 A(1,11,8) 48.7947 -DE/DX = 0.0 !
! A63 A(1,11,12) 131.0723 -DE/DX = 0.0 !
! A64 A(7,11,8) 43.5873 -DE/DX = 0.0 !
! A65 A(7,11,12) 85.5296 -DE/DX = 0.0 !
! A66 A(7,11,13) 122.6623 -DE/DX = 0.0 !
! A67 A(8,11,9) 127.3282 -DE/DX = 0.0 !
! A68 A(8,11,12) 87.087 -DE/DX = 0.0 !
! A69 A(8,11,13) 82.2491 -DE/DX = 0.0 !
! A70 A(9,11,12) 119.0052 -DE/DX = 0.0 !
! A71 A(9,11,13) 118.876 -DE/DX = 0.0 !
! A72 A(12,11,13) 113.8193 -DE/DX = 0.0 !
! A73 A(1,14,4) 48.7951 -DE/DX = 0.0 !
! A74 A(1,14,5) 49.2301 -DE/DX = 0.0 !
! A75 A(1,14,16) 131.064 -DE/DX = 0.0 !
! A76 A(4,14,5) 43.5871 -DE/DX = 0.0 !
! A77 A(4,14,9) 127.3256 -DE/DX = 0.0 !
! A78 A(4,14,15) 82.2667 -DE/DX = 0.0 !
! A79 A(4,14,16) 87.0724 -DE/DX = 0.0 !
! A80 A(5,14,15) 122.6683 -DE/DX = 0.0 !
! A81 A(5,14,16) 85.5397 -DE/DX = 0.0 !
! A82 A(9,14,15) 118.8654 -DE/DX = 0.0 !
! A83 A(9,14,16) 119.0115 -DE/DX = 0.0 !
! A84 A(15,14,16) 113.8248 -DE/DX = 0.0 !
! D1 D(2,1,3,4) -18.0553 -DE/DX = 0.0 !
! D2 D(2,1,3,5) -164.4818 -DE/DX = 0.0 !
! D3 D(2,1,3,16) 92.3954 -DE/DX = 0.0 !
! D4 D(6,1,3,4) -177.7699 -DE/DX = 0.0 !
! D5 D(6,1,3,5) 35.8037 -DE/DX = 0.0 !
! D6 D(6,1,3,16) -67.3192 -DE/DX = 0.0 !
! D7 D(11,1,3,4) -134.0403 -DE/DX = 0.0 !
! D8 D(11,1,3,5) 79.5332 -DE/DX = 0.0 !
! D9 D(11,1,3,16) -23.5896 -DE/DX = 0.0 !
! D10 D(13,1,3,4) -113.6619 -DE/DX = 0.0 !
! D11 D(13,1,3,5) 99.9116 -DE/DX = 0.0 !
! D12 D(13,1,3,16) -3.2113 -DE/DX = 0.0 !
! D13 D(2,1,6,7) 164.4917 -DE/DX = 0.0 !
! D14 D(2,1,6,8) 18.052 -DE/DX = 0.0 !
! D15 D(2,1,6,12) -92.4088 -DE/DX = 0.0 !
! D16 D(3,1,6,7) -35.7928 -DE/DX = 0.0 !
! D17 D(3,1,6,8) 177.7675 -DE/DX = 0.0 !
! D18 D(3,1,6,12) 67.3067 -DE/DX = 0.0 !
! D19 D(14,1,6,7) -79.5251 -DE/DX = 0.0 !
! D20 D(14,1,6,8) 134.0353 -DE/DX = 0.0 !
! D21 D(14,1,6,12) 23.5745 -DE/DX = 0.0 !
! D22 D(15,1,6,7) -99.9064 -DE/DX = 0.0 !
! D23 D(15,1,6,8) 113.654 -DE/DX = 0.0 !
! D24 D(15,1,6,12) 3.1932 -DE/DX = 0.0 !
! D25 D(2,1,9,5) -138.6373 -DE/DX = 0.0 !
! D26 D(2,1,9,7) 138.6199 -DE/DX = 0.0 !
! D27 D(2,1,9,10) 180.0002 -DE/DX = 0.0 !
! D28 D(13,1,9,5) -180.0064 -DE/DX = 0.0 !
! D29 D(13,1,9,7) 97.2509 -DE/DX = 0.0 !
! D30 D(13,1,9,10) 138.6312 -DE/DX = 0.0 !
! D31 D(15,1,9,5) -97.2812 -DE/DX = 0.0 !
! D32 D(15,1,9,7) -180.024 -DE/DX = 0.0 !
! D33 D(15,1,9,10) -138.6437 -DE/DX = 0.0 !
! D34 D(2,1,11,7) 141.0734 -DE/DX = 0.0 !
! D35 D(2,1,11,8) 82.1588 -DE/DX = 0.0 !
! D36 D(2,1,11,12) 113.6536 -DE/DX = 0.0 !
! D37 D(3,1,11,7) -96.076 -DE/DX = 0.0 !
! D38 D(3,1,11,8) -154.9906 -DE/DX = 0.0 !
! D39 D(3,1,11,12) -123.4958 -DE/DX = 0.0 !
! D40 D(14,1,11,7) -118.673 -DE/DX = 0.0 !
! D41 D(14,1,11,8) -177.5876 -DE/DX = 0.0 !
! D42 D(14,1,11,12) -146.0929 -DE/DX = 0.0 !
! D43 D(15,1,11,7) -144.9669 -DE/DX = 0.0 !
! D44 D(15,1,11,8) 156.1185 -DE/DX = 0.0 !
! D45 D(15,1,11,12) -172.3867 -DE/DX = 0.0 !
! D46 D(2,1,14,4) -82.1683 -DE/DX = 0.0 !
! D47 D(2,1,14,5) -141.0883 -DE/DX = 0.0 !
! D48 D(2,1,14,16) -113.641 -DE/DX = 0.0 !
! D49 D(6,1,14,4) 154.9859 -DE/DX = 0.0 !
! D50 D(6,1,14,5) 96.066 -DE/DX = 0.0 !
! D51 D(6,1,14,16) 123.5133 -DE/DX = 0.0 !
! D52 D(11,1,14,4) 177.5762 -DE/DX = 0.0 !
! D53 D(11,1,14,5) 118.6563 -DE/DX = 0.0 !
! D54 D(11,1,14,16) 146.1035 -DE/DX = 0.0 !
! D55 D(13,1,14,4) -156.1312 -DE/DX = 0.0 !
! D56 D(13,1,14,5) 144.9488 -DE/DX = 0.0 !
! D57 D(13,1,14,16) 172.3961 -DE/DX = 0.0 !
! D58 D(4,3,9,6) 146.097 -DE/DX = 0.0 !
! D59 D(4,3,9,7) 172.3828 -DE/DX = 0.0 !
! D60 D(4,3,9,10) -113.6502 -DE/DX = 0.0 !
! D61 D(4,3,9,11) 123.507 -DE/DX = 0.0 !
! D62 D(15,3,9,6) 118.6518 -DE/DX = 0.0 !
! D63 D(15,3,9,7) 144.9376 -DE/DX = 0.0 !
! D64 D(15,3,9,10) -141.0954 -DE/DX = 0.0 !
! D65 D(15,3,9,11) 96.0618 -DE/DX = 0.0 !
! D66 D(16,3,9,6) 177.5735 -DE/DX = 0.0 !
! D67 D(16,3,9,7) -156.1407 -DE/DX = 0.0 !
! D68 D(16,3,9,10) -82.1736 -DE/DX = 0.0 !
! D69 D(16,3,9,11) 154.9835 -DE/DX = 0.0 !
! D70 D(14,3,15,1) -116.285 -DE/DX = 0.0 !
! D71 D(3,5,9,14) -51.7258 -DE/DX = 0.0 !
! D72 D(8,6,9,3) -146.0784 -DE/DX = 0.0 !
! D73 D(8,6,9,5) -172.3705 -DE/DX = 0.0 !
! D74 D(8,6,9,10) 113.6694 -DE/DX = 0.0 !
! D75 D(8,6,9,14) -123.4805 -DE/DX = 0.0 !
! D76 D(12,6,9,3) -177.5821 -DE/DX = 0.0 !
! D77 D(12,6,9,5) 156.1258 -DE/DX = 0.0 !
! D78 D(12,6,9,10) 82.1657 -DE/DX = 0.0 !
! D79 D(12,6,9,14) -154.9842 -DE/DX = 0.0 !
! D80 D(13,6,9,3) -118.6627 -DE/DX = 0.0 !
! D81 D(13,6,9,5) -144.9548 -DE/DX = 0.0 !
! D82 D(13,6,9,10) 141.085 -DE/DX = 0.0 !
! D83 D(13,6,9,14) -96.0648 -DE/DX = 0.0 !
! D84 D(11,6,13,1) 116.2649 -DE/DX = 0.0 !
! D85 D(6,7,9,11) 51.7531 -DE/DX = 0.0 !
! D86 D(3,9,11,8) 23.5719 -DE/DX = 0.0 !
! D87 D(3,9,11,12) 134.0419 -DE/DX = 0.0 !
! D88 D(3,9,11,13) -79.5404 -DE/DX = 0.0 !
! D89 D(5,9,11,8) 3.193 -DE/DX = 0.0 !
! D90 D(5,9,11,12) 113.663 -DE/DX = 0.0 !
! D91 D(5,9,11,13) -99.9192 -DE/DX = 0.0 !
! D92 D(10,9,11,8) -92.404 -DE/DX = 0.0 !
! D93 D(10,9,11,12) 18.0659 -DE/DX = 0.0 !
! D94 D(10,9,11,13) 164.4837 -DE/DX = 0.0 !
! D95 D(14,9,11,8) 67.3008 -DE/DX = 0.0 !
! D96 D(14,9,11,12) 177.7708 -DE/DX = 0.0 !
! D97 D(14,9,11,13) -35.8114 -DE/DX = 0.0 !
! D98 D(6,9,14,4) -23.5893 -DE/DX = 0.0 !
! D99 D(6,9,14,15) 79.5371 -DE/DX = 0.0 !
! D100 D(6,9,14,16) -134.041 -DE/DX = 0.0 !
! D101 D(7,9,14,4) -3.2179 -DE/DX = 0.0 !
! D102 D(7,9,14,15) 99.9085 -DE/DX = 0.0 !
! D103 D(7,9,14,16) -113.6696 -DE/DX = 0.0 !
! D104 D(10,9,14,4) 92.3907 -DE/DX = 0.0 !
! D105 D(10,9,14,15) -164.4829 -DE/DX = 0.0 !
! D106 D(10,9,14,16) -18.061 -DE/DX = 0.0 !
! D107 D(11,9,14,4) -67.3131 -DE/DX = 0.0 !
! D108 D(11,9,14,15) 35.8133 -DE/DX = 0.0 !
! D109 D(11,9,14,16) -177.7648 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.808448 1.560284 -0.470691
2 1 0 -3.882356 1.551776 -0.406617
3 6 0 -2.146734 2.760062 -0.241423
4 1 0 -2.700480 3.680778 -0.299731
5 1 0 -1.119623 2.851674 -0.542350
6 6 0 -2.134662 0.350516 -0.358142
7 1 0 -1.106789 0.298235 -0.665731
8 1 0 -2.679396 -0.565632 -0.505435
9 6 0 -1.119139 1.456029 1.858343
10 1 0 -0.045240 1.464545 1.794193
11 6 0 -1.780850 0.256121 1.628966
12 1 0 -1.227029 -0.664556 1.687327
13 1 0 -2.808015 0.164358 1.929913
14 6 0 -1.793016 2.665576 1.745741
15 1 0 -2.820839 2.717203 2.053706
16 1 0 -1.248624 3.581906 1.892996
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.075852 0.000000
3 C 1.389206 2.121232 0.000000
4 H 2.130112 2.437398 1.075989 0.000000
5 H 2.127193 3.056281 1.074201 1.801496 0.000000
6 C 1.389315 2.121276 2.412402 3.378492 2.705555
7 H 2.127546 3.056514 2.705941 3.757047 2.556450
8 H 2.130113 2.437272 3.378413 4.251442 3.756626
9 C 2.879068 3.574155 2.676840 3.479573 2.776896
10 H 3.574099 4.424323 3.199746 4.043081 2.921961
11 C 2.676819 3.199789 3.146736 4.036566 3.448004
12 H 3.479632 4.043203 4.036575 5.000138 4.164957
13 H 2.776961 2.922073 3.448140 4.165103 4.022986
14 C 2.676815 3.199771 2.020609 2.457250 2.392373
15 H 2.776904 2.922025 2.392461 2.545904 3.106723
16 H 3.479514 4.043042 2.457188 2.631674 2.545740
6 7 8 9 10
6 C 0.000000
7 H 1.074181 0.000000
8 H 1.075992 1.801403 0.000000
9 C 2.676986 2.776975 3.479794 0.000000
10 H 3.199889 2.922052 4.043351 1.075847 0.000000
11 C 2.020567 2.392021 2.457301 1.389336 2.121304
12 H 2.457256 2.545251 2.631987 2.130204 2.437441
13 H 2.392333 3.106358 2.545653 2.127402 3.056441
14 C 3.146832 3.448247 4.036604 1.389171 2.121214
15 H 3.448052 4.023023 4.164879 2.127090 3.056215
16 H 4.036653 4.165297 5.000165 2.130099 2.437440
11 12 13 14 15
11 C 0.000000
12 H 1.075996 0.000000
13 H 1.074271 1.801517 0.000000
14 C 2.412315 3.378392 2.705593 0.000000
15 H 2.705348 3.756429 2.555877 1.074210 0.000000
16 H 3.378435 4.251495 3.756687 1.075968 1.801499
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 1.412479 -0.000718 0.277639
2 1 0 1.804590 -0.000906 1.279490
3 6 0 0.976550 -1.206633 -0.256805
4 1 0 1.299809 -2.126376 0.198528
5 1 0 0.822285 -1.278338 -1.317450
6 6 0 0.977724 1.205769 -0.256752
7 1 0 0.823232 1.278112 -1.317301
8 1 0 1.301963 2.125065 0.198793
9 6 0 -1.412529 0.000569 -0.277664
10 1 0 -1.804566 0.000753 -1.279539
11 6 0 -0.976508 1.206620 0.256735
12 1 0 -1.299844 2.126322 -0.198644
13 1 0 -0.822244 1.278474 1.317441
14 6 0 -0.977696 -1.205695 0.256793
15 1 0 -0.823593 -1.277403 1.317471
16 1 0 -1.301750 -2.125173 -0.198461
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5906978 4.0334076 2.4715205
**********************************************************************
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) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035
Alpha occ. eigenvalues -- -11.15033 -1.10053 -1.03225 -0.95521 -0.87204
Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63083 -0.60684
Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50794 -0.50753 -0.50299
Alpha occ. eigenvalues -- -0.47900 -0.33707 -0.28107
Alpha virt. eigenvalues -- 0.14417 0.20673 0.28002 0.28799 0.30971
Alpha virt. eigenvalues -- 0.32786 0.33097 0.34110 0.37755 0.38025
Alpha virt. eigenvalues -- 0.38457 0.38824 0.41868 0.53030 0.53983
Alpha virt. eigenvalues -- 0.57310 0.57358 0.88002 0.88841 0.89370
Alpha virt. eigenvalues -- 0.93600 0.97945 0.98265 1.06957 1.07132
Alpha virt. eigenvalues -- 1.07491 1.09164 1.12138 1.14691 1.20026
Alpha virt. eigenvalues -- 1.26118 1.28953 1.29580 1.31545 1.33178
Alpha virt. eigenvalues -- 1.34295 1.38374 1.40629 1.41957 1.43380
Alpha virt. eigenvalues -- 1.45973 1.48855 1.61270 1.62739 1.67685
Alpha virt. eigenvalues -- 1.77727 1.95833 2.00052 2.28242 2.30802
Alpha virt. eigenvalues -- 2.75404
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.303717 0.407696 0.438455 -0.044489 -0.049743 0.438452
2 H 0.407696 0.468689 -0.042371 -0.002378 0.002274 -0.042368
3 C 0.438455 -0.042371 5.373094 0.387646 0.397100 -0.112826
4 H -0.044489 -0.002378 0.387646 0.471755 -0.024073 0.003385
5 H -0.049743 0.002274 0.397100 -0.024073 0.474361 0.000554
6 C 0.438452 -0.042368 -0.112826 0.003385 0.000554 5.372996
7 H -0.049683 0.002272 0.000559 -0.000042 0.001852 0.397081
8 H -0.044499 -0.002378 0.003385 -0.000062 -0.000042 0.387639
9 C -0.052645 0.000010 -0.055795 0.001083 -0.006387 -0.055774
10 H 0.000010 0.000004 0.000216 -0.000016 0.000397 0.000217
11 C -0.055795 0.000217 -0.018452 0.000187 0.000460 0.093381
12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010550
13 H -0.006387 0.000397 0.000461 -0.000011 -0.000005 -0.020999
14 C -0.055789 0.000217 0.093267 -0.010541 -0.020989 -0.018445
15 H -0.006389 0.000397 -0.020987 -0.000562 0.000958 0.000460
16 H 0.001083 -0.000016 -0.010546 -0.000292 -0.000562 0.000187
7 8 9 10 11 12
1 C -0.049683 -0.044499 -0.052645 0.000010 -0.055795 0.001083
2 H 0.002272 -0.002378 0.000010 0.000004 0.000217 -0.000016
3 C 0.000559 0.003385 -0.055795 0.000216 -0.018452 0.000187
4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000
5 H 0.001852 -0.000042 -0.006387 0.000397 0.000460 -0.000011
6 C 0.397081 0.387639 -0.055774 0.000217 0.093381 -0.010550
7 H 0.474330 -0.024083 -0.006385 0.000397 -0.021011 -0.000563
8 H -0.024083 0.471795 0.001083 -0.000016 -0.010541 -0.000291
9 C -0.006385 0.001083 5.303772 0.407690 0.438441 -0.044483
10 H 0.000397 -0.000016 0.407690 0.468718 -0.042367 -0.002377
11 C -0.021011 -0.010541 0.438441 -0.042367 5.373061 0.387639
12 H -0.000563 -0.000291 -0.044483 -0.002377 0.387639 0.471783
13 H 0.000959 -0.000563 -0.049723 0.002273 0.397077 -0.024076
14 C 0.000461 0.000187 0.438454 -0.042375 -0.112859 0.003386
15 H -0.000005 -0.000011 -0.049760 0.002275 0.000553 -0.000042
16 H -0.000011 0.000000 -0.044485 -0.002378 0.003386 -0.000062
13 14 15 16
1 C -0.006387 -0.055789 -0.006389 0.001083
2 H 0.000397 0.000217 0.000397 -0.000016
3 C 0.000461 0.093267 -0.020987 -0.010546
4 H -0.000011 -0.010541 -0.000562 -0.000292
5 H -0.000005 -0.020989 0.000958 -0.000562
6 C -0.020999 -0.018445 0.000460 0.000187
7 H 0.000959 0.000461 -0.000005 -0.000011
8 H -0.000563 0.000187 -0.000011 0.000000
9 C -0.049723 0.438454 -0.049760 -0.044485
10 H 0.002273 -0.042375 0.002275 -0.002378
11 C 0.397077 -0.112859 0.000553 0.003386
12 H -0.024076 0.003386 -0.000042 -0.000062
13 H 0.474399 0.000558 0.001856 -0.000042
14 C 0.000558 5.373093 0.397100 0.387652
15 H 0.001856 0.397100 0.474384 -0.024071
16 H -0.000042 0.387652 -0.024071 0.471740
Mulliken atomic charges:
1
1 C -0.225077
2 H 0.207356
3 C -0.433392
4 H 0.218412
5 H 0.223855
6 C -0.433388
7 H 0.223872
8 H 0.218396
9 C -0.225096
10 H 0.207333
11 C -0.433377
12 H 0.218395
13 H 0.223827
14 C -0.433376
15 H 0.223843
16 H 0.218420
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.017722
3 C 0.008874
6 C 0.008879
9 C -0.017763
11 C 0.008845
14 C 0.008887
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 569.9068
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0003
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -44.3730 YY= -35.6422 ZZ= -36.8764
XY= 0.0043 XZ= 2.0262 YZ= -0.0013
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.4091 YY= 3.3216 ZZ= 2.0875
XY= 0.0043 XZ= 2.0262 YZ= -0.0013
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0022 YYY= -0.0027 ZZZ= 0.0000 XYY= 0.0002
XXY= -0.0006 XXZ= 0.0015 XZZ= -0.0003 YZZ= 0.0008
YYZ= -0.0017 XYZ= 0.0007
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -404.6631 YYYY= -308.2257 ZZZZ= -86.4934 XXXY= 0.0298
XXXZ= 13.2455 YYYX= 0.0089 YYYZ= -0.0075 ZZZX= 2.6548
ZZZY= -0.0021 XXYY= -111.4875 XXZZ= -73.4652 YYZZ= -68.8228
XXYZ= -0.0022 YYXZ= 4.0262 ZZXY= 0.0011
N-N= 2.317566784398D+02 E-N=-1.001854348958D+03 KE= 2.312268098495D+02
1\1\GINC-CX1-14-33-1\FTS\RHF\3-21G\C6H10\SCAN-USER-1\05-Mar-2013\0\\#
opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Chair_Transit
ion1\\0,1\C,-2.8084476558,1.5602844707,-0.4706909869\H,-3.8823561626,1
.5517757935,-0.4066172953\C,-2.1467343852,2.7600616857,-0.2414228611\H
,-2.700479736,3.6807779551,-0.2997305644\H,-1.1196227876,2.8516736446,
-0.5423501373\C,-2.1346615878,0.3505156817,-0.3581420756\H,-1.10678918
36,0.298234682,-0.6657307127\H,-2.6793963647,-0.5656322982,-0.50543462
08\C,-1.1191386765,1.4560289459,1.8583432541\H,-0.0452399128,1.4645449
572,1.7941926453\C,-1.7808498701,0.2561205804,1.6289657668\H,-1.227029
2863,-0.6645558934,1.6873265822\H,-2.8080148723,0.1643582617,1.9299131
097\C,-1.7930163541,2.6655764717,1.7457406289\H,-2.8208391341,2.717203
2547,2.0537060449\H,-1.2486243405,3.5819062368,1.892995572\\Version=EM
64L-G09RevC.01\State=1-A\HF=-231.6193224\RMSD=7.144e-09\RMSF=2.672e-05
\Dipole=-0.0000452,0.0000514,-0.0000784\Quadrupole=1.7183505,2.4544936
,-4.1728441,0.0515195,-1.1454123,0.3161713\PG=C01 [X(C6H10)]\\@
DESK: A WASTEBASKET WITH DRAWERS. Job cpu time: 0 days 0 hours 1 minutes 24.7 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 5 17:26:37 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: chk.chk ----------------- Chair_Transition1 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8084476558,1.5602844707,-0.4706909869 H,0,-3.8823561626,1.5517757935,-0.4066172953 C,0,-2.1467343852,2.7600616857,-0.2414228611 H,0,-2.700479736,3.6807779551,-0.2997305644 H,0,-1.1196227876,2.8516736446,-0.5423501373 C,0,-2.1346615878,0.3505156817,-0.3581420756 H,0,-1.1067891836,0.298234682,-0.6657307127 H,0,-2.6793963647,-0.5656322982,-0.5054346208 C,0,-1.1191386765,1.4560289459,1.8583432541 H,0,-0.0452399128,1.4645449572,1.7941926453 C,0,-1.7808498701,0.2561205804,1.6289657668 H,0,-1.2270292863,-0.6645558934,1.6873265822 H,0,-2.8080148723,0.1643582617,1.9299131097 C,0,-1.7930163541,2.6655764717,1.7457406289 H,0,-2.8208391341,2.7172032547,2.0537060449 H,0,-1.2486243405,3.5819062368,1.892995572 Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically !
! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically !
! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically !
! R4 R(1,9) 2.8791 calculate D2E/DX2 analytically !
! R5 R(1,11) 2.6768 calculate D2E/DX2 analytically !
! R6 R(1,13) 2.777 calculate D2E/DX2 analytically !
! R7 R(1,14) 2.6768 calculate D2E/DX2 analytically !
! R8 R(1,15) 2.7769 calculate D2E/DX2 analytically !
! R9 R(3,4) 1.076 calculate D2E/DX2 analytically !
! R10 R(3,5) 1.0742 calculate D2E/DX2 analytically !
! R11 R(3,9) 2.6768 calculate D2E/DX2 analytically !
! R12 R(3,14) 2.0206 calculate D2E/DX2 analytically !
! R13 R(3,15) 2.3925 calculate D2E/DX2 analytically !
! R14 R(3,16) 2.4572 calculate D2E/DX2 analytically !
! R15 R(4,14) 2.4572 calculate D2E/DX2 analytically !
! R16 R(5,9) 2.7769 calculate D2E/DX2 analytically !
! R17 R(5,14) 2.3924 calculate D2E/DX2 analytically !
! R18 R(6,7) 1.0742 calculate D2E/DX2 analytically !
! R19 R(6,8) 1.076 calculate D2E/DX2 analytically !
! R20 R(6,9) 2.677 calculate D2E/DX2 analytically !
! R21 R(6,11) 2.0206 calculate D2E/DX2 analytically !
! R22 R(6,12) 2.4573 calculate D2E/DX2 analytically !
! R23 R(6,13) 2.3923 calculate D2E/DX2 analytically !
! R24 R(7,9) 2.777 calculate D2E/DX2 analytically !
! R25 R(7,11) 2.392 calculate D2E/DX2 analytically !
! R26 R(8,11) 2.4573 calculate D2E/DX2 analytically !
! R27 R(9,10) 1.0758 calculate D2E/DX2 analytically !
! R28 R(9,11) 1.3893 calculate D2E/DX2 analytically !
! R29 R(9,14) 1.3892 calculate D2E/DX2 analytically !
! R30 R(11,12) 1.076 calculate D2E/DX2 analytically !
! R31 R(11,13) 1.0743 calculate D2E/DX2 analytically !
! R32 R(14,15) 1.0742 calculate D2E/DX2 analytically !
! R33 R(14,16) 1.076 calculate D2E/DX2 analytically !
! A1 A(2,1,3) 118.1945 calculate D2E/DX2 analytically !
! A2 A(2,1,6) 118.1895 calculate D2E/DX2 analytically !
! A3 A(2,1,9) 122.4953 calculate D2E/DX2 analytically !
! A4 A(2,1,11) 109.4282 calculate D2E/DX2 analytically !
! A5 A(2,1,13) 86.8297 calculate D2E/DX2 analytically !
! A6 A(2,1,14) 109.4273 calculate D2E/DX2 analytically !
! A7 A(2,1,15) 86.8299 calculate D2E/DX2 analytically !
! A8 A(3,1,6) 120.5077 calculate D2E/DX2 analytically !
! A9 A(3,1,11) 96.2269 calculate D2E/DX2 analytically !
! A10 A(3,1,13) 106.9414 calculate D2E/DX2 analytically !
! A11 A(6,1,14) 96.2289 calculate D2E/DX2 analytically !
! A12 A(6,1,15) 106.9358 calculate D2E/DX2 analytically !
! A13 A(9,1,13) 44.1423 calculate D2E/DX2 analytically !
! A14 A(9,1,15) 44.1359 calculate D2E/DX2 analytically !
! A15 A(11,1,14) 53.5636 calculate D2E/DX2 analytically !
! A16 A(11,1,15) 59.4449 calculate D2E/DX2 analytically !
! A17 A(13,1,14) 59.4502 calculate D2E/DX2 analytically !
! A18 A(13,1,15) 54.7998 calculate D2E/DX2 analytically !
! A19 A(1,3,4) 119.0082 calculate D2E/DX2 analytically !
! A20 A(1,3,5) 118.8727 calculate D2E/DX2 analytically !
! A21 A(1,3,16) 127.3234 calculate D2E/DX2 analytically !
! A22 A(4,3,5) 113.8235 calculate D2E/DX2 analytically !
! A23 A(4,3,9) 131.0656 calculate D2E/DX2 analytically !
! A24 A(4,3,15) 85.5441 calculate D2E/DX2 analytically !
! A25 A(4,3,16) 87.0751 calculate D2E/DX2 analytically !
! A26 A(5,3,15) 122.662 calculate D2E/DX2 analytically !
! A27 A(5,3,16) 82.2609 calculate D2E/DX2 analytically !
! A28 A(9,3,15) 49.2265 calculate D2E/DX2 analytically !
! A29 A(9,3,16) 48.795 calculate D2E/DX2 analytically !
! A30 A(15,3,16) 43.5871 calculate D2E/DX2 analytically !
! A31 A(1,6,7) 118.8981 calculate D2E/DX2 analytically !
! A32 A(1,6,8) 118.999 calculate D2E/DX2 analytically !
! A33 A(1,6,12) 127.3207 calculate D2E/DX2 analytically !
! A34 A(7,6,8) 113.8159 calculate D2E/DX2 analytically !
! A35 A(7,6,12) 82.2305 calculate D2E/DX2 analytically !
! A36 A(7,6,13) 122.6433 calculate D2E/DX2 analytically !
! A37 A(8,6,9) 131.0726 calculate D2E/DX2 analytically !
! A38 A(8,6,12) 87.0894 calculate D2E/DX2 analytically !
! A39 A(8,6,13) 85.5364 calculate D2E/DX2 analytically !
! A40 A(9,6,12) 48.7952 calculate D2E/DX2 analytically !
! A41 A(9,6,13) 49.2334 calculate D2E/DX2 analytically !
! A42 A(12,6,13) 43.5879 calculate D2E/DX2 analytically !
! A43 A(1,9,5) 44.1382 calculate D2E/DX2 analytically !
! A44 A(1,9,7) 44.1454 calculate D2E/DX2 analytically !
! A45 A(1,9,10) 122.4912 calculate D2E/DX2 analytically !
! A46 A(3,9,6) 53.5636 calculate D2E/DX2 analytically !
! A47 A(3,9,7) 59.4581 calculate D2E/DX2 analytically !
! A48 A(3,9,10) 109.4242 calculate D2E/DX2 analytically !
! A49 A(3,9,11) 96.2226 calculate D2E/DX2 analytically !
! A50 A(5,9,6) 59.4481 calculate D2E/DX2 analytically !
! A51 A(5,9,7) 54.813 calculate D2E/DX2 analytically !
! A52 A(5,9,10) 86.8268 calculate D2E/DX2 analytically !
! A53 A(5,9,11) 106.9329 calculate D2E/DX2 analytically !
! A54 A(6,9,10) 109.4245 calculate D2E/DX2 analytically !
! A55 A(6,9,14) 96.2252 calculate D2E/DX2 analytically !
! A56 A(7,9,10) 86.8278 calculate D2E/DX2 analytically !
! A57 A(7,9,14) 106.9477 calculate D2E/DX2 analytically !
! A58 A(10,9,11) 118.1907 calculate D2E/DX2 analytically !
! A59 A(10,9,14) 118.196 calculate D2E/DX2 analytically !
! A60 A(11,9,14) 120.5015 calculate D2E/DX2 analytically !
! A61 A(1,11,7) 49.2416 calculate D2E/DX2 analytically !
! A62 A(1,11,8) 48.7947 calculate D2E/DX2 analytically !
! A63 A(1,11,12) 131.0723 calculate D2E/DX2 analytically !
! A64 A(7,11,8) 43.5873 calculate D2E/DX2 analytically !
! A65 A(7,11,12) 85.5296 calculate D2E/DX2 analytically !
! A66 A(7,11,13) 122.6623 calculate D2E/DX2 analytically !
! A67 A(8,11,9) 127.3282 calculate D2E/DX2 analytically !
! A68 A(8,11,12) 87.087 calculate D2E/DX2 analytically !
! A69 A(8,11,13) 82.2491 calculate D2E/DX2 analytically !
! A70 A(9,11,12) 119.0052 calculate D2E/DX2 analytically !
! A71 A(9,11,13) 118.876 calculate D2E/DX2 analytically !
! A72 A(12,11,13) 113.8193 calculate D2E/DX2 analytically !
! A73 A(1,14,4) 48.7951 calculate D2E/DX2 analytically !
! A74 A(1,14,5) 49.2301 calculate D2E/DX2 analytically !
! A75 A(1,14,16) 131.064 calculate D2E/DX2 analytically !
! A76 A(4,14,5) 43.5871 calculate D2E/DX2 analytically !
! A77 A(4,14,9) 127.3256 calculate D2E/DX2 analytically !
! A78 A(4,14,15) 82.2667 calculate D2E/DX2 analytically !
! A79 A(4,14,16) 87.0724 calculate D2E/DX2 analytically !
! A80 A(5,14,15) 122.6683 calculate D2E/DX2 analytically !
! A81 A(5,14,16) 85.5397 calculate D2E/DX2 analytically !
! A82 A(9,14,15) 118.8654 calculate D2E/DX2 analytically !
! A83 A(9,14,16) 119.0115 calculate D2E/DX2 analytically !
! A84 A(15,14,16) 113.8248 calculate D2E/DX2 analytically !
! D1 D(2,1,3,4) -18.0553 calculate D2E/DX2 analytically !
! D2 D(2,1,3,5) -164.4818 calculate D2E/DX2 analytically !
! D3 D(2,1,3,16) 92.3954 calculate D2E/DX2 analytically !
! D4 D(6,1,3,4) -177.7699 calculate D2E/DX2 analytically !
! D5 D(6,1,3,5) 35.8037 calculate D2E/DX2 analytically !
! D6 D(6,1,3,16) -67.3192 calculate D2E/DX2 analytically !
! D7 D(11,1,3,4) -134.0403 calculate D2E/DX2 analytically !
! D8 D(11,1,3,5) 79.5332 calculate D2E/DX2 analytically !
! D9 D(11,1,3,16) -23.5896 calculate D2E/DX2 analytically !
! D10 D(13,1,3,4) -113.6619 calculate D2E/DX2 analytically !
! D11 D(13,1,3,5) 99.9116 calculate D2E/DX2 analytically !
! D12 D(13,1,3,16) -3.2113 calculate D2E/DX2 analytically !
! D13 D(2,1,6,7) 164.4917 calculate D2E/DX2 analytically !
! D14 D(2,1,6,8) 18.052 calculate D2E/DX2 analytically !
! D15 D(2,1,6,12) -92.4088 calculate D2E/DX2 analytically !
! D16 D(3,1,6,7) -35.7928 calculate D2E/DX2 analytically !
! D17 D(3,1,6,8) 177.7675 calculate D2E/DX2 analytically !
! D18 D(3,1,6,12) 67.3067 calculate D2E/DX2 analytically !
! D19 D(14,1,6,7) -79.5251 calculate D2E/DX2 analytically !
! D20 D(14,1,6,8) 134.0353 calculate D2E/DX2 analytically !
! D21 D(14,1,6,12) 23.5745 calculate D2E/DX2 analytically !
! D22 D(15,1,6,7) -99.9064 calculate D2E/DX2 analytically !
! D23 D(15,1,6,8) 113.654 calculate D2E/DX2 analytically !
! D24 D(15,1,6,12) 3.1932 calculate D2E/DX2 analytically !
! D25 D(2,1,9,5) -138.6373 calculate D2E/DX2 analytically !
! D26 D(2,1,9,7) 138.6199 calculate D2E/DX2 analytically !
! D27 D(2,1,9,10) -179.9998 calculate D2E/DX2 analytically !
! D28 D(13,1,9,5) 179.9936 calculate D2E/DX2 analytically !
! D29 D(13,1,9,7) 97.2509 calculate D2E/DX2 analytically !
! D30 D(13,1,9,10) 138.6312 calculate D2E/DX2 analytically !
! D31 D(15,1,9,5) -97.2812 calculate D2E/DX2 analytically !
! D32 D(15,1,9,7) 179.976 calculate D2E/DX2 analytically !
! D33 D(15,1,9,10) -138.6437 calculate D2E/DX2 analytically !
! D34 D(2,1,11,7) 141.0734 calculate D2E/DX2 analytically !
! D35 D(2,1,11,8) 82.1588 calculate D2E/DX2 analytically !
! D36 D(2,1,11,12) 113.6536 calculate D2E/DX2 analytically !
! D37 D(3,1,11,7) -96.076 calculate D2E/DX2 analytically !
! D38 D(3,1,11,8) -154.9906 calculate D2E/DX2 analytically !
! D39 D(3,1,11,12) -123.4958 calculate D2E/DX2 analytically !
! D40 D(14,1,11,7) -118.673 calculate D2E/DX2 analytically !
! D41 D(14,1,11,8) -177.5876 calculate D2E/DX2 analytically !
! D42 D(14,1,11,12) -146.0929 calculate D2E/DX2 analytically !
! D43 D(15,1,11,7) -144.9669 calculate D2E/DX2 analytically !
! D44 D(15,1,11,8) 156.1185 calculate D2E/DX2 analytically !
! D45 D(15,1,11,12) -172.3867 calculate D2E/DX2 analytically !
! D46 D(2,1,14,4) -82.1683 calculate D2E/DX2 analytically !
! D47 D(2,1,14,5) -141.0883 calculate D2E/DX2 analytically !
! D48 D(2,1,14,16) -113.641 calculate D2E/DX2 analytically !
! D49 D(6,1,14,4) 154.9859 calculate D2E/DX2 analytically !
! D50 D(6,1,14,5) 96.066 calculate D2E/DX2 analytically !
! D51 D(6,1,14,16) 123.5133 calculate D2E/DX2 analytically !
! D52 D(11,1,14,4) 177.5762 calculate D2E/DX2 analytically !
! D53 D(11,1,14,5) 118.6563 calculate D2E/DX2 analytically !
! D54 D(11,1,14,16) 146.1035 calculate D2E/DX2 analytically !
! D55 D(13,1,14,4) -156.1312 calculate D2E/DX2 analytically !
! D56 D(13,1,14,5) 144.9488 calculate D2E/DX2 analytically !
! D57 D(13,1,14,16) 172.3961 calculate D2E/DX2 analytically !
! D58 D(4,3,9,6) 146.097 calculate D2E/DX2 analytically !
! D59 D(4,3,9,7) 172.3828 calculate D2E/DX2 analytically !
! D60 D(4,3,9,10) -113.6502 calculate D2E/DX2 analytically !
! D61 D(4,3,9,11) 123.507 calculate D2E/DX2 analytically !
! D62 D(15,3,9,6) 118.6518 calculate D2E/DX2 analytically !
! D63 D(15,3,9,7) 144.9376 calculate D2E/DX2 analytically !
! D64 D(15,3,9,10) -141.0954 calculate D2E/DX2 analytically !
! D65 D(15,3,9,11) 96.0618 calculate D2E/DX2 analytically !
! D66 D(16,3,9,6) 177.5735 calculate D2E/DX2 analytically !
! D67 D(16,3,9,7) -156.1407 calculate D2E/DX2 analytically !
! D68 D(16,3,9,10) -82.1736 calculate D2E/DX2 analytically !
! D69 D(16,3,9,11) 154.9835 calculate D2E/DX2 analytically !
! D70 D(14,3,15,1) -116.285 calculate D2E/DX2 analytically !
! D71 D(3,5,9,14) -51.7258 calculate D2E/DX2 analytically !
! D72 D(8,6,9,3) -146.0784 calculate D2E/DX2 analytically !
! D73 D(8,6,9,5) -172.3705 calculate D2E/DX2 analytically !
! D74 D(8,6,9,10) 113.6694 calculate D2E/DX2 analytically !
! D75 D(8,6,9,14) -123.4805 calculate D2E/DX2 analytically !
! D76 D(12,6,9,3) -177.5821 calculate D2E/DX2 analytically !
! D77 D(12,6,9,5) 156.1258 calculate D2E/DX2 analytically !
! D78 D(12,6,9,10) 82.1657 calculate D2E/DX2 analytically !
! D79 D(12,6,9,14) -154.9842 calculate D2E/DX2 analytically !
! D80 D(13,6,9,3) -118.6627 calculate D2E/DX2 analytically !
! D81 D(13,6,9,5) -144.9548 calculate D2E/DX2 analytically !
! D82 D(13,6,9,10) 141.085 calculate D2E/DX2 analytically !
! D83 D(13,6,9,14) -96.0648 calculate D2E/DX2 analytically !
! D84 D(11,6,13,1) 116.2649 calculate D2E/DX2 analytically !
! D85 D(6,7,9,11) 51.7531 calculate D2E/DX2 analytically !
! D86 D(3,9,11,8) 23.5719 calculate D2E/DX2 analytically !
! D87 D(3,9,11,12) 134.0419 calculate D2E/DX2 analytically !
! D88 D(3,9,11,13) -79.5404 calculate D2E/DX2 analytically !
! D89 D(5,9,11,8) 3.193 calculate D2E/DX2 analytically !
! D90 D(5,9,11,12) 113.663 calculate D2E/DX2 analytically !
! D91 D(5,9,11,13) -99.9192 calculate D2E/DX2 analytically !
! D92 D(10,9,11,8) -92.404 calculate D2E/DX2 analytically !
! D93 D(10,9,11,12) 18.0659 calculate D2E/DX2 analytically !
! D94 D(10,9,11,13) 164.4837 calculate D2E/DX2 analytically !
! D95 D(14,9,11,8) 67.3008 calculate D2E/DX2 analytically !
! D96 D(14,9,11,12) 177.7708 calculate D2E/DX2 analytically !
! D97 D(14,9,11,13) -35.8114 calculate D2E/DX2 analytically !
! D98 D(6,9,14,4) -23.5893 calculate D2E/DX2 analytically !
! D99 D(6,9,14,15) 79.5371 calculate D2E/DX2 analytically !
! D100 D(6,9,14,16) -134.041 calculate D2E/DX2 analytically !
! D101 D(7,9,14,4) -3.2179 calculate D2E/DX2 analytically !
! D102 D(7,9,14,15) 99.9085 calculate D2E/DX2 analytically !
! D103 D(7,9,14,16) -113.6696 calculate D2E/DX2 analytically !
! D104 D(10,9,14,4) 92.3907 calculate D2E/DX2 analytically !
! D105 D(10,9,14,15) -164.4829 calculate D2E/DX2 analytically !
! D106 D(10,9,14,16) -18.061 calculate D2E/DX2 analytically !
! D107 D(11,9,14,4) -67.3131 calculate D2E/DX2 analytically !
! D108 D(11,9,14,15) 35.8133 calculate D2E/DX2 analytically !
! D109 D(11,9,14,16) -177.7648 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 -2.808448 1.560284 -0.470691
2 1 0 -3.882356 1.551776 -0.406617
3 6 0 -2.146734 2.760062 -0.241423
4 1 0 -2.700480 3.680778 -0.299731
5 1 0 -1.119623 2.851674 -0.542350
6 6 0 -2.134662 0.350516 -0.358142
7 1 0 -1.106789 0.298235 -0.665731
8 1 0 -2.679396 -0.565632 -0.505435
9 6 0 -1.119139 1.456029 1.858343
10 1 0 -0.045240 1.464545 1.794193
11 6 0 -1.780850 0.256121 1.628966
12 1 0 -1.227029 -0.664556 1.687327
13 1 0 -2.808015 0.164358 1.929913
14 6 0 -1.793016 2.665576 1.745741
15 1 0 -2.820839 2.717203 2.053706
16 1 0 -1.248624 3.581906 1.892996
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.075852 0.000000
3 C 1.389206 2.121232 0.000000
4 H 2.130112 2.437398 1.075989 0.000000
5 H 2.127193 3.056281 1.074201 1.801496 0.000000
6 C 1.389315 2.121276 2.412402 3.378492 2.705555
7 H 2.127546 3.056514 2.705941 3.757047 2.556450
8 H 2.130113 2.437272 3.378413 4.251442 3.756626
9 C 2.879068 3.574155 2.676840 3.479573 2.776896
10 H 3.574099 4.424323 3.199746 4.043081 2.921961
11 C 2.676819 3.199789 3.146736 4.036566 3.448004
12 H 3.479632 4.043203 4.036575 5.000138 4.164957
13 H 2.776961 2.922073 3.448140 4.165103 4.022986
14 C 2.676815 3.199771 2.020609 2.457250 2.392373
15 H 2.776904 2.922025 2.392461 2.545904 3.106723
16 H 3.479514 4.043042 2.457188 2.631674 2.545740
6 7 8 9 10
6 C 0.000000
7 H 1.074181 0.000000
8 H 1.075992 1.801403 0.000000
9 C 2.676986 2.776975 3.479794 0.000000
10 H 3.199889 2.922052 4.043351 1.075847 0.000000
11 C 2.020567 2.392021 2.457301 1.389336 2.121304
12 H 2.457256 2.545251 2.631987 2.130204 2.437441
13 H 2.392333 3.106358 2.545653 2.127402 3.056441
14 C 3.146832 3.448247 4.036604 1.389171 2.121214
15 H 3.448052 4.023023 4.164879 2.127090 3.056215
16 H 4.036653 4.165297 5.000165 2.130099 2.437440
11 12 13 14 15
11 C 0.000000
12 H 1.075996 0.000000
13 H 1.074271 1.801517 0.000000
14 C 2.412315 3.378392 2.705593 0.000000
15 H 2.705348 3.756429 2.555877 1.074210 0.000000
16 H 3.378435 4.251495 3.756687 1.075968 1.801499
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 1.412479 -0.000718 0.277639
2 1 0 1.804590 -0.000906 1.279490
3 6 0 0.976550 -1.206633 -0.256805
4 1 0 1.299809 -2.126376 0.198528
5 1 0 0.822285 -1.278338 -1.317450
6 6 0 0.977724 1.205769 -0.256752
7 1 0 0.823232 1.278112 -1.317301
8 1 0 1.301963 2.125065 0.198793
9 6 0 -1.412529 0.000569 -0.277664
10 1 0 -1.804566 0.000753 -1.279539
11 6 0 -0.976508 1.206620 0.256735
12 1 0 -1.299844 2.126322 -0.198644
13 1 0 -0.822244 1.278474 1.317441
14 6 0 -0.977696 -1.205695 0.256793
15 1 0 -0.823593 -1.277403 1.317471
16 1 0 -1.301750 -2.125173 -0.198461
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5906978 4.0334076 2.4715205
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 231.7566784398 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
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) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.619322416 A.U. after 1 cycles
Convg = 0.1104D-08 -V/T = 2.0017
Range of M.O.s used for correlation: 1 74
NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0
NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51
Differentiating once with respect to electric field.
with respect to dipole field.
Electric field/nuclear overlap derivatives assumed to be zero.
Keep R1 ints in memory in canonical form, NReq=4652463.
There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0.
3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00.
AX will form 3 AO Fock derivatives at one time.
3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01.
3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01.
3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02.
3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.14D-05 3.25D-03.
3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04.
3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.67D-05.
3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.16D-10 5.49D-06.
3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.14D-11 9.72D-07.
3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.40D-12 3.36D-07.
1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.90D-14 6.98D-08.
Inverted reduced A of dimension 31 with in-core refinement.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
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.
Keep R1 ints in memory in canonical form, NReq=4652799.
There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5.
Will reuse 3 saved solutions.
45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01.
AX will form 45 AO Fock derivatives at one time.
45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02.
45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.78D-03.
45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04.
45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06.
45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.87D-07.
30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08.
Inverted reduced A of dimension 300 with in-core refinement.
Isotropic polarizability for W= 0.000000 61.62 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) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035
Alpha occ. eigenvalues -- -11.15033 -1.10053 -1.03225 -0.95521 -0.87204
Alpha occ. eigenvalues -- -0.76460 -0.74764 -0.65470 -0.63083 -0.60684
Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50794 -0.50753 -0.50299
Alpha occ. eigenvalues -- -0.47900 -0.33707 -0.28107
Alpha virt. eigenvalues -- 0.14417 0.20673 0.28002 0.28799 0.30971
Alpha virt. eigenvalues -- 0.32786 0.33097 0.34110 0.37755 0.38025
Alpha virt. eigenvalues -- 0.38457 0.38824 0.41868 0.53030 0.53983
Alpha virt. eigenvalues -- 0.57310 0.57358 0.88002 0.88841 0.89370
Alpha virt. eigenvalues -- 0.93600 0.97945 0.98265 1.06957 1.07132
Alpha virt. eigenvalues -- 1.07491 1.09164 1.12138 1.14691 1.20026
Alpha virt. eigenvalues -- 1.26118 1.28953 1.29580 1.31545 1.33178
Alpha virt. eigenvalues -- 1.34295 1.38374 1.40629 1.41957 1.43380
Alpha virt. eigenvalues -- 1.45973 1.48855 1.61270 1.62739 1.67685
Alpha virt. eigenvalues -- 1.77727 1.95833 2.00052 2.28242 2.30802
Alpha virt. eigenvalues -- 2.75404
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.303717 0.407696 0.438455 -0.044489 -0.049743 0.438452
2 H 0.407696 0.468689 -0.042371 -0.002378 0.002274 -0.042368
3 C 0.438455 -0.042371 5.373094 0.387646 0.397100 -0.112826
4 H -0.044489 -0.002378 0.387646 0.471755 -0.024073 0.003385
5 H -0.049743 0.002274 0.397100 -0.024073 0.474361 0.000554
6 C 0.438452 -0.042368 -0.112826 0.003385 0.000554 5.372996
7 H -0.049683 0.002272 0.000559 -0.000042 0.001852 0.397081
8 H -0.044499 -0.002378 0.003385 -0.000062 -0.000042 0.387639
9 C -0.052645 0.000010 -0.055795 0.001083 -0.006387 -0.055774
10 H 0.000010 0.000004 0.000216 -0.000016 0.000397 0.000217
11 C -0.055795 0.000217 -0.018452 0.000187 0.000460 0.093381
12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010550
13 H -0.006387 0.000397 0.000461 -0.000011 -0.000005 -0.020999
14 C -0.055789 0.000217 0.093267 -0.010541 -0.020989 -0.018445
15 H -0.006389 0.000397 -0.020987 -0.000562 0.000958 0.000460
16 H 0.001083 -0.000016 -0.010546 -0.000292 -0.000562 0.000187
7 8 9 10 11 12
1 C -0.049683 -0.044499 -0.052645 0.000010 -0.055795 0.001083
2 H 0.002272 -0.002378 0.000010 0.000004 0.000217 -0.000016
3 C 0.000559 0.003385 -0.055795 0.000216 -0.018452 0.000187
4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000
5 H 0.001852 -0.000042 -0.006387 0.000397 0.000460 -0.000011
6 C 0.397081 0.387639 -0.055774 0.000217 0.093381 -0.010550
7 H 0.474330 -0.024083 -0.006385 0.000397 -0.021011 -0.000563
8 H -0.024083 0.471795 0.001083 -0.000016 -0.010541 -0.000291
9 C -0.006385 0.001083 5.303772 0.407690 0.438441 -0.044483
10 H 0.000397 -0.000016 0.407690 0.468718 -0.042367 -0.002377
11 C -0.021011 -0.010541 0.438441 -0.042367 5.373061 0.387639
12 H -0.000563 -0.000291 -0.044483 -0.002377 0.387639 0.471783
13 H 0.000959 -0.000563 -0.049723 0.002273 0.397077 -0.024076
14 C 0.000461 0.000187 0.438454 -0.042375 -0.112859 0.003386
15 H -0.000005 -0.000011 -0.049760 0.002275 0.000553 -0.000042
16 H -0.000011 0.000000 -0.044485 -0.002378 0.003386 -0.000062
13 14 15 16
1 C -0.006387 -0.055789 -0.006389 0.001083
2 H 0.000397 0.000217 0.000397 -0.000016
3 C 0.000461 0.093267 -0.020987 -0.010546
4 H -0.000011 -0.010541 -0.000562 -0.000292
5 H -0.000005 -0.020989 0.000958 -0.000562
6 C -0.020999 -0.018445 0.000460 0.000187
7 H 0.000959 0.000461 -0.000005 -0.000011
8 H -0.000563 0.000187 -0.000011 0.000000
9 C -0.049723 0.438454 -0.049760 -0.044485
10 H 0.002273 -0.042375 0.002275 -0.002378
11 C 0.397077 -0.112859 0.000553 0.003386
12 H -0.024076 0.003386 -0.000042 -0.000062
13 H 0.474399 0.000558 0.001856 -0.000042
14 C 0.000558 5.373093 0.397100 0.387652
15 H 0.001856 0.397100 0.474384 -0.024071
16 H -0.000042 0.387652 -0.024071 0.471740
Mulliken atomic charges:
1
1 C -0.225077
2 H 0.207356
3 C -0.433392
4 H 0.218412
5 H 0.223855
6 C -0.433388
7 H 0.223872
8 H 0.218396
9 C -0.225096
10 H 0.207333
11 C -0.433377
12 H 0.218395
13 H 0.223827
14 C -0.433376
15 H 0.223843
16 H 0.218420
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.017722
3 C 0.008874
6 C 0.008879
9 C -0.017763
11 C 0.008845
14 C 0.008887
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
APT atomic charges:
1
1 C -0.212336
2 H 0.027443
3 C 0.084121
4 H 0.018029
5 H -0.009702
6 C 0.084134
7 H -0.009682
8 H 0.017982
9 C -0.212435
10 H 0.027438
11 C 0.084226
12 H 0.017975
13 H -0.009736
14 C 0.084232
15 H -0.009720
16 H 0.018030
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.184893
2 H 0.000000
3 C 0.092448
4 H 0.000000
5 H 0.000000
6 C 0.092434
7 H 0.000000
8 H 0.000000
9 C -0.184997
10 H 0.000000
11 C 0.092465
12 H 0.000000
13 H 0.000000
14 C 0.092543
15 H 0.000000
16 H 0.000000
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 569.9068
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0002 Y= -0.0001 Z= 0.0000 Tot= 0.0003
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -44.3730 YY= -35.6422 ZZ= -36.8764
XY= 0.0043 XZ= 2.0262 YZ= -0.0013
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.4091 YY= 3.3216 ZZ= 2.0875
XY= 0.0043 XZ= 2.0262 YZ= -0.0013
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0022 YYY= -0.0027 ZZZ= 0.0000 XYY= 0.0002
XXY= -0.0006 XXZ= 0.0015 XZZ= -0.0003 YZZ= 0.0008
YYZ= -0.0017 XYZ= 0.0007
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -404.6631 YYYY= -308.2257 ZZZZ= -86.4934 XXXY= 0.0298
XXXZ= 13.2455 YYYX= 0.0089 YYYZ= -0.0075 ZZZX= 2.6548
ZZZY= -0.0021 XXYY= -111.4875 XXZZ= -73.4652 YYZZ= -68.8228
XXYZ= -0.0022 YYXZ= 4.0262 ZZXY= 0.0011
N-N= 2.317566784398D+02 E-N=-1.001854349377D+03 KE= 2.312268099916D+02
Exact polarizability: 64.161 0.004 70.943 5.801 -0.003 49.761
Approx polarizability: 63.864 0.004 69.195 7.398 -0.004 45.873
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 --- -817.9780 -3.5381 -1.0455 0.0011 0.0011 0.0013
Low frequencies --- 1.1751 209.4810 395.9153
****** 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 -- -817.9780 209.4810 395.9153
Red. masses -- 9.8826 2.2189 6.7660
Frc consts -- 3.8959 0.0574 0.6249
IR Inten -- 5.8469 1.5747 0.0000
Raman Activ -- 0.0000 0.0000 16.9300
Depolar (P) -- 0.2492 0.7057 0.3832
Depolar (U) -- 0.3990 0.8274 0.5541
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01
2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04
3 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04
4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02
5 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01
6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04
7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01
8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02
9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01
10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04
11 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04
12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02
13 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01
14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04
15 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01
16 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02
4 5 6
A A A
Frequencies -- 419.1747 421.9895 497.0175
Red. masses -- 4.3753 1.9981 1.8037
Frc consts -- 0.4529 0.2096 0.2625
IR Inten -- 0.0013 6.3542 0.0000
Raman Activ -- 17.2238 0.0032 3.8821
Depolar (P) -- 0.7500 0.7498 0.5425
Depolar (U) -- 0.8571 0.8570 0.7034
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11
2 1 0.01 0.11 -0.01 -0.37 0.00 0.25 0.10 0.00 -0.15
3 6 -0.20 0.17 0.04 0.04 0.05 -0.06 0.00 -0.09 0.06
4 1 -0.16 0.14 -0.04 -0.02 -0.02 -0.16 0.05 0.04 0.28
5 1 -0.26 0.22 0.05 0.18 0.24 -0.09 0.02 -0.36 0.08
6 6 0.19 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06
7 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08
8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28
9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11
10 1 0.01 -0.11 -0.01 -0.37 0.00 0.25 -0.10 0.00 0.15
11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06
12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28
13 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08
14 6 -0.20 -0.17 0.04 0.04 -0.05 -0.06 0.00 -0.09 -0.06
15 1 -0.26 -0.22 0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08
16 1 -0.16 -0.14 -0.04 -0.02 0.02 -0.16 -0.05 0.04 -0.28
7 8 9
A A A
Frequencies -- 528.0346 574.7711 876.1705
Red. masses -- 1.5774 2.6371 1.6028
Frc consts -- 0.2591 0.5133 0.7250
IR Inten -- 1.2914 0.0000 171.4471
Raman Activ -- 0.0000 36.1950 0.0079
Depolar (P) -- 0.6765 0.7495 0.7250
Depolar (U) -- 0.8070 0.8568 0.8406
Atom AN X Y Z X Y Z X Y Z
1 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02
2 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.34 0.00 0.18
3 6 0.05 -0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01
4 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.37 -0.03 0.12
5 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.15 -0.03 -0.03
6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01
7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.15 0.03 -0.03
8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.37 0.03 0.12
9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.01
10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.32 0.00 0.17
11 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01
12 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.35 -0.03 0.11
13 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03
14 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01
15 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.14 0.03 -0.03
16 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.35 0.03 0.11
10 11 12
A A A
Frequencies -- 876.5969 905.1947 909.5788
Red. masses -- 1.3914 1.1815 1.1447
Frc consts -- 0.6299 0.5704 0.5580
IR Inten -- 0.1387 30.1923 0.0000
Raman Activ -- 9.7479 0.0000 0.7395
Depolar (P) -- 0.7225 0.7021 0.7500
Depolar (U) -- 0.8389 0.8250 0.8571
Atom AN X Y Z X Y Z X Y Z
1 6 -0.10 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00
2 1 0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00
3 6 0.01 -0.03 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04
4 1 0.30 -0.02 -0.15 -0.42 -0.02 0.17 -0.21 0.11 0.26
5 1 -0.13 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07
6 6 0.01 0.03 0.02 0.02 0.04 -0.01 0.02 0.03 0.04
7 1 -0.13 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07
8 1 0.30 0.02 -0.15 0.42 -0.02 -0.17 0.21 0.11 -0.25
9 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00
10 1 -0.42 0.00 0.17 0.00 -0.11 0.00 0.00 0.06 0.00
11 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04
12 1 -0.32 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26
13 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07
14 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04
15 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.19 -0.07
16 1 -0.32 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25
13 14 15
A A A
Frequencies -- 1019.0940 1087.1885 1097.1161
Red. masses -- 1.2973 1.9466 1.2731
Frc consts -- 0.7938 1.3556 0.9029
IR Inten -- 3.4908 0.0000 38.4401
Raman Activ -- 0.0000 36.3486 0.0000
Depolar (P) -- 0.0653 0.1282 0.2253
Depolar (U) -- 0.1226 0.2273 0.3678
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03
2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16
3 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02
4 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20
5 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05
6 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02
7 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05
8 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20
9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03
10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16
11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02
12 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20
13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05
14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02
15 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05
16 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20
16 17 18
A A A
Frequencies -- 1107.3746 1135.3443 1137.1958
Red. masses -- 1.0524 1.7029 1.0261
Frc consts -- 0.7604 1.2933 0.7818
IR Inten -- 0.0000 4.2864 2.7763
Raman Activ -- 3.5561 0.0000 0.0000
Depolar (P) -- 0.7500 0.5385 0.5104
Depolar (U) -- 0.8571 0.7000 0.6759
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00
2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00
3 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01
4 1 0.26 0.16 0.10 0.31 0.26 0.09 0.24 0.12 0.06
5 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08
6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01
7 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08
8 1 -0.26 0.16 -0.10 0.31 -0.27 0.10 -0.24 0.12 -0.05
9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00
10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00
11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01
12 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 0.24 0.12 0.06
13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08
14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01
15 1 -0.23 0.25 0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08
16 1 0.26 -0.16 0.10 0.31 -0.27 0.10 -0.24 0.12 -0.06
19 20 21
A A A
Frequencies -- 1164.8826 1221.8608 1247.2624
Red. masses -- 1.2573 1.1709 1.2330
Frc consts -- 1.0052 1.0299 1.1302
IR Inten -- 0.0000 0.0000 0.0000
Raman Activ -- 20.9694 12.5830 7.7151
Depolar (P) -- 0.6642 0.0861 0.7500
Depolar (U) -- 0.7982 0.1585 0.8571
Atom AN X Y Z X Y Z X Y Z
1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00
2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00
3 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02
4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09
5 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05
6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02
7 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05
8 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.07 0.09
9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00
10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00
11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02
12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09
13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05
14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02
15 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05
16 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09
22 23 24
A A A
Frequencies -- 1267.0477 1367.8372 1391.5258
Red. masses -- 1.3423 1.4595 1.8722
Frc consts -- 1.2697 1.6089 2.1359
IR Inten -- 6.2014 2.9367 0.0001
Raman Activ -- 0.0001 0.0005 23.8777
Depolar (P) -- 0.3322 0.2894 0.2106
Depolar (U) -- 0.4987 0.4489 0.3479
Atom AN X Y Z X Y Z X Y Z
1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14
2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17
3 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08
4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06
5 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03
6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08
7 1 0.40 -0.08 -0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03
8 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06
9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14
10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17
11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08
12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06
13 1 0.40 0.08 -0.07 -0.20 -0.19 -0.02 0.19 0.39 0.03
14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08
15 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03
16 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06
25 26 27
A A A
Frequencies -- 1411.8795 1414.3978 1575.2414
Red. masses -- 1.3663 1.9601 1.4006
Frc consts -- 1.6047 2.3103 2.0477
IR Inten -- 0.0026 1.1703 4.9130
Raman Activ -- 26.0535 0.0588 0.0000
Depolar (P) -- 0.7500 0.7483 0.3072
Depolar (U) -- 0.8571 0.8560 0.4700
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.07 0.01 0.07 0.00 0.15 0.00 0.12 0.00
2 1 0.00 -0.62 0.01 0.03 0.04 0.17 0.00 -0.50 0.00
3 6 0.03 0.04 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02
4 1 -0.04 0.03 0.06 0.21 0.09 0.00 -0.12 -0.19 -0.21
5 1 0.07 0.18 0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03
6 6 -0.03 0.05 -0.05 -0.04 0.02 -0.07 -0.02 -0.01 -0.02
7 1 -0.08 0.21 -0.04 -0.11 0.37 -0.04 0.00 -0.14 -0.03
8 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21
9 6 0.00 0.07 0.01 0.07 0.00 0.15 0.00 0.12 0.00
10 1 0.00 0.62 0.01 0.03 -0.04 0.17 0.00 -0.50 0.00
11 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02
12 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21
13 1 -0.08 -0.21 -0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03
14 6 0.03 -0.04 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02
15 1 0.07 -0.18 0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03
16 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21
28 29 30
A A A
Frequencies -- 1605.9604 1677.6938 1679.4363
Red. masses -- 1.2440 1.4323 1.2232
Frc consts -- 1.8903 2.3753 2.0327
IR Inten -- 0.0000 0.1977 11.5212
Raman Activ -- 18.3206 0.0016 0.0001
Depolar (P) -- 0.7500 0.7495 0.7462
Depolar (U) -- 0.8571 0.8568 0.8547
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02
2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03
3 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03
4 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32
5 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05
6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03
7 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05
8 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32
9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02
10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03
11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03
12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32
13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05
14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03
15 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05
16 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32
31 32 33
A A A
Frequencies -- 1680.6849 1732.0068 3299.2759
Red. masses -- 1.2186 2.5176 1.0605
Frc consts -- 2.0281 4.4497 6.8012
IR Inten -- 0.0001 0.0000 18.5996
Raman Activ -- 18.7537 3.3389 0.9211
Depolar (P) -- 0.7470 0.7500 0.7239
Depolar (U) -- 0.8552 0.8571 0.8398
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02
2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.26
3 6 0.01 0.06 0.03 0.02 0.12 0.03 0.00 -0.03 -0.01
4 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.09 0.28 -0.14
5 1 0.07 -0.33 0.05 0.04 -0.32 0.06 0.04 0.01 0.21
6 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.01 0.03 -0.01
7 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.29
8 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 -0.12 -0.35 -0.18
9 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02
10 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.11 0.00 0.26
11 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 0.01 -0.03 -0.01
12 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.13 0.37 -0.19
13 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.05 0.01 0.31
14 6 -0.01 0.06 -0.03 0.02 -0.12 0.03 0.00 0.02 -0.01
15 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 0.04 -0.01 0.21
16 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.09 -0.27 -0.14
34 35 36
A A A
Frequencies -- 3299.8200 3304.0704 3306.1876
Red. masses -- 1.0589 1.0635 1.0571
Frc consts -- 6.7934 6.8405 6.8080
IR Inten -- 0.3516 0.0357 42.1513
Raman Activ -- 47.9282 148.0930 0.1213
Depolar (P) -- 0.7485 0.2722 0.4071
Depolar (U) -- 0.8562 0.4280 0.5786
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00
2 1 0.02 0.00 0.04 0.15 0.00 0.36 0.00 0.00 0.00
3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02
4 1 -0.12 0.36 -0.19 -0.10 0.28 -0.14 0.11 -0.32 0.17
5 1 0.06 0.01 0.35 0.04 0.01 0.21 -0.06 -0.02 -0.34
6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02
7 1 -0.05 0.01 -0.27 0.04 -0.01 0.24 0.06 -0.02 0.33
8 1 0.09 0.26 0.14 -0.11 -0.31 -0.16 -0.11 -0.31 -0.16
9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00
10 1 0.01 0.00 0.03 -0.14 0.00 -0.36 0.01 0.00 0.02
11 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02
12 1 0.10 -0.28 0.15 0.10 -0.29 0.15 0.10 -0.29 0.15
13 1 -0.05 -0.01 -0.29 -0.04 -0.01 -0.23 -0.05 -0.01 -0.32
14 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02
15 1 0.06 -0.01 0.35 -0.04 0.01 -0.22 0.06 -0.02 0.34
16 1 -0.12 -0.36 -0.19 0.10 0.29 0.15 -0.11 -0.32 -0.17
37 38 39
A A A
Frequencies -- 3316.9414 3319.5460 3372.6591
Red. masses -- 1.0877 1.0835 1.1146
Frc consts -- 7.0506 7.0345 7.4700
IR Inten -- 26.6256 0.0088 6.2035
Raman Activ -- 0.0738 320.9235 0.0849
Depolar (P) -- 0.2335 0.1403 0.6841
Depolar (U) -- 0.3786 0.2461 0.8124
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00
2 1 0.23 0.00 0.57 0.21 0.00 0.53 0.00 0.00 0.00
3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04
4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.28 0.14
5 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 0.06 0.03 0.35
6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04
7 1 -0.04 0.01 -0.21 -0.04 0.02 -0.27 -0.06 0.03 -0.36
8 1 0.02 0.08 0.04 0.04 0.13 0.06 -0.10 -0.29 -0.14
9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00
10 1 0.23 0.00 0.59 -0.21 0.00 -0.51 0.00 0.00 0.01
11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04
12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.31 0.15
13 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.38
14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04
15 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.36
16 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14
40 41 42
A A A
Frequencies -- 3378.2407 3378.7048 3383.1745
Red. masses -- 1.1145 1.1137 1.1122
Frc consts -- 7.4938 7.4903 7.5002
IR Inten -- 0.0329 0.0074 43.2379
Raman Activ -- 121.6334 95.9625 0.0894
Depolar (P) -- 0.6517 0.7372 0.7332
Depolar (U) -- 0.7891 0.8487 0.8461
Atom AN X Y Z X Y Z X Y Z
1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01
2 1 0.06 0.00 0.15 0.02 0.00 0.05 -0.07 0.00 -0.16
3 6 -0.02 0.03 -0.05 0.01 -0.01 0.03 0.01 -0.02 0.04
4 1 0.12 -0.35 0.17 -0.06 0.18 -0.09 -0.09 0.28 -0.13
5 1 0.07 0.03 0.44 -0.04 -0.02 -0.25 -0.06 -0.03 -0.37
6 6 -0.01 -0.01 -0.02 -0.02 -0.03 -0.05 0.01 0.02 0.04
7 1 0.04 -0.02 0.20 0.07 -0.03 0.47 -0.06 0.03 -0.37
8 1 0.06 0.17 0.08 0.12 0.36 0.17 -0.09 -0.27 -0.13
9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01
10 1 -0.06 0.00 -0.15 -0.02 0.00 -0.05 -0.06 0.00 -0.16
11 6 0.02 -0.03 0.05 -0.01 0.01 -0.03 0.01 -0.02 0.04
12 1 -0.12 0.36 -0.17 0.06 -0.18 0.08 -0.08 0.25 -0.12
13 1 -0.07 -0.03 -0.44 0.04 0.02 0.25 -0.05 -0.03 -0.34
14 6 0.01 0.02 0.03 0.02 0.03 0.05 0.01 0.02 0.04
15 1 -0.04 0.02 -0.24 -0.07 0.03 -0.45 -0.06 0.03 -0.37
16 1 -0.07 -0.20 -0.10 -0.12 -0.34 -0.16 -0.09 -0.27 -0.13
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 1 and mass 1.00783
Atom 3 has atomic number 6 and mass 12.00000
Atom 4 has atomic number 1 and mass 1.00783
Atom 5 has atomic number 1 and mass 1.00783
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 1 and mass 1.00783
Atom 8 has atomic number 1 and mass 1.00783
Atom 9 has atomic number 6 and mass 12.00000
Atom 10 has atomic number 1 and mass 1.00783
Atom 11 has atomic number 6 and mass 12.00000
Atom 12 has atomic number 1 and mass 1.00783
Atom 13 has atomic number 1 and mass 1.00783
Atom 14 has atomic number 6 and mass 12.00000
Atom 15 has atomic number 1 and mass 1.00783
Atom 16 has atomic number 1 and mass 1.00783
Molecular mass: 82.07825 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- 393.13004 447.44826 730.21495
X 0.99990 0.00028 0.01383
Y -0.00028 1.00000 -0.00001
Z -0.01383 0.00000 0.99990
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 0.22032 0.19357 0.11861
Rotational constants (GHZ): 4.59070 4.03341 2.47152
1 imaginary frequencies ignored.
Zero-point vibrational energy 400710.6 (Joules/Mol)
95.77212 (Kcal/Mol)
Warning -- explicit consideration of 7 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 301.40 569.63 603.10 607.15 715.10
(Kelvin) 759.72 826.97 1260.61 1261.23 1302.37
1308.68 1466.25 1564.22 1578.50 1593.26
1633.51 1636.17 1676.00 1757.98 1794.53
1823.00 1968.01 2002.09 2031.38 2035.00
2266.42 2310.62 2413.82 2416.33 2418.13
2491.97 4746.92 4747.70 4753.81 4756.86
4772.33 4776.08 4852.50 4860.53 4861.20
4867.63
Zero-point correction= 0.152623 (Hartree/Particle)
Thermal correction to Energy= 0.157982
Thermal correction to Enthalpy= 0.158927
Thermal correction to Gibbs Free Energy= 0.124116
Sum of electronic and zero-point Energies= -231.466700
Sum of electronic and thermal Energies= -231.461340
Sum of electronic and thermal Enthalpies= -231.460396
Sum of electronic and thermal Free Energies= -231.495206
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 99.135 20.850 73.264
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 39.129
Rotational 0.889 2.981 26.355
Vibrational 97.358 14.888 7.781
Vibration 1 0.642 1.826 2.048
Vibration 2 0.763 1.479 0.978
Vibration 3 0.782 1.429 0.895
Vibration 4 0.784 1.422 0.885
Vibration 5 0.853 1.257 0.666
Vibration 6 0.883 1.188 0.592
Vibration 7 0.931 1.086 0.495
Q Log10(Q) Ln(Q)
Total Bot 0.813941D-57 -57.089407 -131.453218
Total V=0 0.129409D+14 13.111964 30.191412
Vib (Bot) 0.217062D-69 -69.663416 -160.405943
Vib (Bot) 1 0.948332D+00 -0.023040 -0.053050
Vib (Bot) 2 0.451530D+00 -0.345313 -0.795113
Vib (Bot) 3 0.419157D+00 -0.377623 -0.869509
Vib (Bot) 4 0.415466D+00 -0.381465 -0.878356
Vib (Bot) 5 0.331553D+00 -0.479447 -1.103967
Vib (Bot) 6 0.303430D+00 -0.517941 -1.192604
Vib (Bot) 7 0.266505D+00 -0.574295 -1.322362
Vib (V=0) 0.345108D+01 0.537955 1.238688
Vib (V=0) 1 0.157207D+01 0.196472 0.452393
Vib (V=0) 2 0.117371D+01 0.069559 0.160166
Vib (V=0) 3 0.115245D+01 0.061623 0.141891
Vib (V=0) 4 0.115009D+01 0.060730 0.139837
Vib (V=0) 5 0.109994D+01 0.041369 0.095255
Vib (V=0) 6 0.108487D+01 0.035377 0.081458
Vib (V=0) 7 0.106659D+01 0.027998 0.064467
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.292279D+08 7.465797 17.190634
Rotational 0.128295D+06 5.108211 11.762091
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000021536 -0.000049330 -0.000041942
2 1 0.000005001 -0.000002952 0.000014604
3 6 -0.000019357 0.000007870 0.000004957
4 1 0.000003014 0.000002427 -0.000002643
5 1 0.000028128 0.000010252 0.000005087
6 6 -0.000057450 0.000008668 0.000080319
7 1 0.000027880 0.000034478 -0.000041137
8 1 0.000003308 -0.000005620 -0.000000664
9 6 0.000012814 -0.000099757 -0.000005125
10 1 0.000001494 -0.000000223 -0.000014688
11 6 -0.000008852 0.000027077 -0.000003923
12 1 -0.000004691 0.000001281 0.000003029
13 1 0.000023719 0.000005400 -0.000002245
14 6 -0.000014491 0.000024356 0.000010208
15 1 -0.000026716 0.000022154 -0.000014358
16 1 0.000004662 0.000013918 0.000008521
-------------------------------------------------------------------
Cartesian Forces: Max 0.000099757 RMS 0.000026716
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000038546 RMS 0.000006596
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 --- -0.02906 0.00162 0.00600 0.00601 0.00631
Eigenvalues --- 0.00774 0.00813 0.00881 0.01221 0.01372
Eigenvalues --- 0.01512 0.01620 0.01639 0.01644 0.01731
Eigenvalues --- 0.01981 0.02028 0.02181 0.02329 0.02520
Eigenvalues --- 0.02942 0.03316 0.03756 0.04683 0.06390
Eigenvalues --- 0.06652 0.06653 0.08433 0.20351 0.23357
Eigenvalues --- 0.24015 0.25625 0.26219 0.26932 0.27652
Eigenvalues --- 0.28064 0.29715 0.31588 0.32480 0.32815
Eigenvalues --- 0.38942 0.39028
Eigenvectors required to have negative eigenvalues:
R21 R12 R26 R15 R22
1 0.30834 -0.30831 0.20198 -0.20191 0.20116
R14 R17 R25 R13 R23
1 -0.20113 -0.12486 0.12479 -0.12242 0.12237
Angle between quadratic step and forces= 62.21 degrees.
Linear search not attempted -- option 19 set.
Iteration 1 RMS(Cart)= 0.00010913 RMS(Int)= 0.00000003
Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306
R2 2.62522 0.00001 0.00000 0.00012 0.00012 2.62534
R3 2.62542 -0.00002 0.00000 -0.00009 -0.00009 2.62534
R4 5.44065 0.00000 0.00000 -0.00011 -0.00011 5.44054
R5 5.05845 -0.00001 0.00000 -0.00011 -0.00011 5.05834
R6 5.24770 0.00000 0.00000 -0.00016 -0.00016 5.24753
R7 5.05845 0.00001 0.00000 -0.00010 -0.00010 5.05834
R8 5.24759 0.00001 0.00000 -0.00006 -0.00006 5.24753
R9 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333
R10 2.02995 0.00002 0.00000 0.00007 0.00007 2.03002
R11 5.05849 0.00001 0.00000 -0.00015 -0.00015 5.05834
R12 3.81840 0.00000 0.00000 -0.00034 -0.00034 3.81806
R13 4.52110 0.00000 0.00000 -0.00040 -0.00040 4.52070
R14 4.64341 0.00001 0.00000 -0.00010 -0.00010 4.64331
R15 4.64353 0.00000 0.00000 -0.00022 -0.00022 4.64331
R16 5.24757 0.00001 0.00000 -0.00004 -0.00004 5.24753
R17 4.52093 0.00000 0.00000 -0.00023 -0.00023 4.52070
R18 2.02991 0.00002 0.00000 0.00011 0.00011 2.03002
R19 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333
R20 5.05877 -0.00001 0.00000 -0.00043 -0.00043 5.05834
R21 3.81832 0.00000 0.00000 -0.00025 -0.00025 3.81806
R22 4.64354 0.00000 0.00000 -0.00023 -0.00023 4.64331
R23 4.52085 -0.00001 0.00000 -0.00015 -0.00015 4.52070
R24 5.24772 -0.00001 0.00000 -0.00019 -0.00019 5.24753
R25 4.52026 0.00001 0.00000 0.00044 0.00044 4.52070
R26 4.64363 0.00000 0.00000 -0.00032 -0.00032 4.64331
R27 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306
R28 2.62547 -0.00002 0.00000 -0.00013 -0.00013 2.62534
R29 2.62515 0.00004 0.00000 0.00018 0.00018 2.62534
R30 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333
R31 2.03008 -0.00001 0.00000 -0.00006 -0.00006 2.03002
R32 2.02996 0.00002 0.00000 0.00006 0.00006 2.03002
R33 2.03328 0.00001 0.00000 0.00005 0.00005 2.03333
A1 2.06288 0.00000 0.00000 -0.00005 -0.00005 2.06283
A2 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283
A3 2.13795 0.00000 0.00000 -0.00028 -0.00028 2.13767
A4 1.90988 0.00000 0.00000 -0.00026 -0.00026 1.90962
A5 1.51546 0.00000 0.00000 -0.00026 -0.00026 1.51520
A6 1.90987 0.00000 0.00000 -0.00024 -0.00024 1.90962
A7 1.51547 -0.00001 0.00000 -0.00027 -0.00027 1.51520
A8 2.10326 0.00000 0.00000 -0.00011 -0.00011 2.10314
A9 1.67948 0.00000 0.00000 -0.00004 -0.00004 1.67943
A10 1.86648 0.00000 0.00000 -0.00008 -0.00008 1.86640
A11 1.67951 0.00000 0.00000 -0.00008 -0.00008 1.67943
A12 1.86638 0.00001 0.00000 0.00002 0.00002 1.86640
A13 0.77043 -0.00001 0.00000 -0.00002 -0.00002 0.77041
A14 0.77032 0.00001 0.00000 0.00009 0.00009 0.77041
A15 0.93486 0.00000 0.00000 0.00003 0.00003 0.93489
A16 1.03751 0.00001 0.00000 0.00010 0.00010 1.03761
A17 1.03760 0.00000 0.00000 0.00001 0.00001 1.03761
A18 0.95644 0.00000 0.00000 0.00008 0.00008 0.95651
A19 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707
A20 2.07472 0.00000 0.00000 0.00002 0.00002 2.07474
A21 2.22221 0.00000 0.00000 0.00006 0.00006 2.22228
A22 1.98660 0.00000 0.00000 -0.00008 -0.00008 1.98651
A23 2.28753 0.00001 0.00000 0.00011 0.00011 2.28763
A24 1.49303 -0.00001 0.00000 -0.00005 -0.00005 1.49297
A25 1.51975 0.00000 0.00000 0.00006 0.00006 1.51981
A26 2.14086 0.00000 0.00000 0.00006 0.00006 2.14092
A27 1.43572 -0.00001 0.00000 -0.00004 -0.00004 1.43568
A28 0.85916 0.00001 0.00000 0.00014 0.00014 0.85930
A29 0.85163 0.00001 0.00000 0.00005 0.00005 0.85169
A30 0.76074 0.00000 0.00000 0.00003 0.00003 0.76077
A31 2.07516 -0.00002 0.00000 -0.00042 -0.00042 2.07474
A32 2.07692 0.00000 0.00000 0.00015 0.00015 2.07707
A33 2.22217 0.00001 0.00000 0.00011 0.00011 2.22228
A34 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651
A35 1.43519 0.00001 0.00000 0.00049 0.00049 1.43568
A36 2.14053 0.00000 0.00000 0.00039 0.00039 2.14092
A37 2.28765 0.00000 0.00000 -0.00002 -0.00002 2.28763
A38 1.52000 0.00000 0.00000 -0.00019 -0.00019 1.51981
A39 1.49289 0.00000 0.00000 0.00008 0.00008 1.49297
A40 0.85164 0.00000 0.00000 0.00005 0.00005 0.85169
A41 0.85929 0.00000 0.00000 0.00002 0.00002 0.85930
A42 0.76075 0.00000 0.00000 0.00002 0.00002 0.76077
A43 0.77036 0.00001 0.00000 0.00005 0.00005 0.77041
A44 0.77048 0.00000 0.00000 -0.00007 -0.00007 0.77041
A45 2.13787 0.00000 0.00000 -0.00021 -0.00021 2.13767
A46 0.93486 0.00000 0.00000 0.00003 0.00003 0.93489
A47 1.03774 0.00000 0.00000 -0.00013 -0.00013 1.03761
A48 1.90981 0.00000 0.00000 -0.00019 -0.00019 1.90962
A49 1.67940 0.00000 0.00000 0.00003 0.00003 1.67943
A50 1.03757 0.00000 0.00000 0.00004 0.00004 1.03761
A51 0.95667 0.00000 0.00000 -0.00016 -0.00016 0.95651
A52 1.51541 0.00000 0.00000 -0.00021 -0.00021 1.51520
A53 1.86633 0.00001 0.00000 0.00007 0.00007 1.86640
A54 1.90982 0.00000 0.00000 -0.00020 -0.00020 1.90962
A55 1.67945 0.00000 0.00000 -0.00001 -0.00001 1.67943
A56 1.51543 0.00000 0.00000 -0.00023 -0.00023 1.51520
A57 1.86659 -0.00001 0.00000 -0.00019 -0.00019 1.86640
A58 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283
A59 2.06291 0.00000 0.00000 -0.00008 -0.00008 2.06283
A60 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314
A61 0.85943 -0.00001 0.00000 -0.00013 -0.00013 0.85930
A62 0.85163 0.00000 0.00000 0.00006 0.00006 0.85169
A63 2.28764 0.00000 0.00000 -0.00001 -0.00001 2.28763
A64 0.76074 0.00000 0.00000 0.00003 0.00003 0.76077
A65 1.49277 0.00000 0.00000 0.00020 0.00020 1.49297
A66 2.14086 0.00000 0.00000 0.00006 0.00006 2.14092
A67 2.22230 0.00000 0.00000 -0.00002 -0.00002 2.22228
A68 1.51995 0.00000 0.00000 -0.00015 -0.00015 1.51981
A69 1.43552 0.00000 0.00000 0.00017 0.00017 1.43568
A70 2.07703 0.00000 0.00000 0.00004 0.00004 2.07707
A71 2.07478 0.00000 0.00000 -0.00003 -0.00003 2.07474
A72 1.98652 0.00000 0.00000 -0.00001 -0.00001 1.98651
A73 0.85164 0.00000 0.00000 0.00005 0.00005 0.85169
A74 0.85923 0.00001 0.00000 0.00007 0.00007 0.85930
A75 2.28750 0.00000 0.00000 0.00013 0.00013 2.28763
A76 0.76074 0.00000 0.00000 0.00003 0.00003 0.76077
A77 2.22225 0.00000 0.00000 0.00003 0.00003 2.22228
A78 1.43583 -0.00001 0.00000 -0.00014 -0.00014 1.43568
A79 1.51970 0.00000 0.00000 0.00011 0.00011 1.51981
A80 2.14097 0.00000 0.00000 -0.00005 -0.00005 2.14092
A81 1.49295 0.00000 0.00000 0.00002 0.00002 1.49297
A82 2.07459 0.00001 0.00000 0.00015 0.00015 2.07474
A83 2.07714 0.00000 0.00000 -0.00007 -0.00007 2.07707
A84 1.98662 -0.00001 0.00000 -0.00011 -0.00011 1.98651
D1 -0.31512 0.00000 0.00000 -0.00044 -0.00044 -0.31556
D2 -2.87075 -0.00001 0.00000 -0.00029 -0.00029 -2.87103
D3 1.61260 0.00000 0.00000 -0.00030 -0.00030 1.61230
D4 -3.10267 0.00000 0.00000 -0.00001 -0.00001 -3.10268
D5 0.62489 0.00000 0.00000 0.00014 0.00014 0.62503
D6 -1.17494 0.00000 0.00000 0.00013 0.00013 -1.17482
D7 -2.33945 0.00000 0.00000 -0.00008 -0.00008 -2.33952
D8 1.38812 -0.00001 0.00000 0.00007 0.00007 1.38819
D9 -0.41172 0.00000 0.00000 0.00006 0.00006 -0.41166
D10 -1.98378 0.00000 0.00000 -0.00006 -0.00006 -1.98384
D11 1.74379 -0.00001 0.00000 0.00009 0.00009 1.74388
D12 -0.05605 0.00000 0.00000 0.00008 0.00008 -0.05597
D13 2.87092 -0.00001 0.00000 0.00011 0.00011 2.87103
D14 0.31507 0.00000 0.00000 0.00050 0.00050 0.31556
D15 -1.61284 0.00000 0.00000 0.00053 0.00054 -1.61230
D16 -0.62470 -0.00001 0.00000 -0.00033 -0.00033 -0.62503
D17 3.10263 0.00000 0.00000 0.00005 0.00005 3.10268
D18 1.17472 -0.00001 0.00000 0.00009 0.00009 1.17482
D19 -1.38797 -0.00001 0.00000 -0.00022 -0.00022 -1.38819
D20 2.33936 0.00000 0.00000 0.00017 0.00017 2.33952
D21 0.41145 0.00000 0.00000 0.00020 0.00020 0.41166
D22 -1.74370 -0.00001 0.00000 -0.00018 -0.00018 -1.74388
D23 1.98364 0.00000 0.00000 0.00020 0.00020 1.98384
D24 0.05573 -0.00001 0.00000 0.00024 0.00024 0.05597
D25 -2.41968 0.00000 0.00000 0.00003 0.00003 -2.41965
D26 2.41937 0.00001 0.00000 0.00027 0.00027 2.41965
D27 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D28 3.14148 0.00001 0.00000 0.00011 0.00011 -3.14159
D29 1.69735 0.00001 0.00000 0.00036 0.00036 1.69770
D30 2.41957 0.00000 0.00000 0.00008 0.00008 2.41965
D31 -1.69788 0.00001 0.00000 0.00018 0.00018 -1.69770
D32 3.14117 0.00002 0.00000 0.00042 0.00042 -3.14159
D33 -2.41979 0.00000 0.00000 0.00014 0.00014 -2.41965
D34 2.46220 0.00001 0.00000 0.00039 0.00039 2.46258
D35 1.43394 0.00000 0.00000 0.00031 0.00031 1.43425
D36 1.98363 0.00000 0.00000 0.00003 0.00003 1.98366
D37 -1.67684 0.00000 0.00000 0.00021 0.00021 -1.67663
D38 -2.70510 -0.00001 0.00000 0.00013 0.00013 -2.70496
D39 -2.15541 0.00000 0.00000 -0.00015 -0.00015 -2.15555
D40 -2.07123 0.00000 0.00000 0.00026 0.00026 -2.07097
D41 -3.09949 -0.00001 0.00000 0.00018 0.00018 -3.09930
D42 -2.54980 0.00000 0.00000 -0.00009 -0.00009 -2.54989
D43 -2.53015 0.00000 0.00000 0.00028 0.00028 -2.52987
D44 2.72478 -0.00001 0.00000 0.00021 0.00021 2.72499
D45 -3.00872 0.00000 0.00000 -0.00007 -0.00007 -3.00879
D46 -1.43411 0.00000 0.00000 -0.00014 -0.00014 -1.43425
D47 -2.46246 0.00000 0.00000 -0.00013 -0.00013 -2.46258
D48 -1.98341 0.00000 0.00000 -0.00025 -0.00025 -1.98366
D49 2.70502 0.00000 0.00000 -0.00005 -0.00005 2.70496
D50 1.67667 0.00000 0.00000 -0.00004 -0.00004 1.67663
D51 2.15571 0.00000 0.00000 -0.00016 -0.00016 2.15555
D52 3.09929 0.00000 0.00000 0.00001 0.00001 3.09930
D53 2.07094 0.00000 0.00000 0.00003 0.00003 2.07097
D54 2.54999 0.00000 0.00000 -0.00009 -0.00009 2.54989
D55 -2.72500 -0.00001 0.00000 0.00002 0.00002 -2.72499
D56 2.52983 -0.00001 0.00000 0.00003 0.00003 2.52987
D57 3.00888 -0.00001 0.00000 -0.00009 -0.00009 3.00879
D58 2.54987 0.00000 0.00000 0.00002 0.00002 2.54989
D59 3.00865 0.00000 0.00000 0.00014 0.00014 3.00879
D60 -1.98357 0.00000 0.00000 -0.00009 -0.00009 -1.98366
D61 2.15560 0.00000 0.00000 -0.00005 -0.00005 2.15555
D62 2.07086 0.00000 0.00000 0.00011 0.00011 2.07097
D63 2.52964 0.00001 0.00000 0.00023 0.00023 2.52987
D64 -2.46258 0.00000 0.00000 0.00000 0.00000 -2.46258
D65 1.67659 0.00000 0.00000 0.00004 0.00004 1.67663
D66 3.09924 -0.00001 0.00000 0.00006 0.00006 3.09930
D67 -2.72517 0.00000 0.00000 0.00018 0.00018 -2.72499
D68 -1.43420 0.00000 0.00000 -0.00005 -0.00005 -1.43425
D69 2.70497 -0.00001 0.00000 -0.00001 -0.00001 2.70496
D70 -2.02956 0.00001 0.00000 0.00015 0.00015 -2.02941
D71 -0.90279 0.00000 0.00000 -0.00003 -0.00003 -0.90281
D72 -2.54955 -0.00001 0.00000 -0.00035 -0.00035 -2.54989
D73 -3.00843 -0.00001 0.00000 -0.00036 -0.00036 -3.00879
D74 1.98390 0.00000 0.00000 -0.00025 -0.00025 1.98366
D75 -2.15514 0.00000 0.00000 -0.00041 -0.00041 -2.15555
D76 -3.09939 0.00000 0.00000 0.00009 0.00009 -3.09930
D77 2.72491 0.00000 0.00000 0.00008 0.00008 2.72499
D78 1.43406 0.00000 0.00000 0.00019 0.00019 1.43425
D79 -2.70498 0.00000 0.00000 0.00002 0.00002 -2.70496
D80 -2.07106 0.00000 0.00000 0.00008 0.00008 -2.07097
D81 -2.52994 0.00000 0.00000 0.00007 0.00007 -2.52987
D82 2.46240 0.00000 0.00000 0.00018 0.00018 2.46258
D83 -1.67665 0.00000 0.00000 0.00002 0.00002 -1.67663
D84 2.02921 0.00000 0.00000 0.00020 0.00020 2.02941
D85 0.90326 -0.00001 0.00000 -0.00045 -0.00045 0.90281
D86 0.41141 0.00000 0.00000 0.00025 0.00025 0.41166
D87 2.33947 0.00000 0.00000 0.00005 0.00005 2.33952
D88 -1.38824 0.00000 0.00000 0.00005 0.00005 -1.38819
D89 0.05573 0.00000 0.00000 0.00024 0.00024 0.05597
D90 1.98379 0.00000 0.00000 0.00005 0.00005 1.98384
D91 -1.74392 0.00000 0.00000 0.00004 0.00004 -1.74388
D92 -1.61275 0.00000 0.00000 0.00045 0.00045 -1.61230
D93 0.31531 0.00000 0.00000 0.00025 0.00025 0.31556
D94 2.87078 0.00000 0.00000 0.00025 0.00025 2.87103
D95 1.17462 0.00000 0.00000 0.00020 0.00020 1.17482
D96 3.10269 0.00000 0.00000 0.00000 0.00000 3.10268
D97 -0.62503 0.00000 0.00000 0.00000 0.00000 -0.62503
D98 -0.41171 0.00000 0.00000 0.00005 0.00005 -0.41166
D99 1.38818 -0.00001 0.00000 0.00001 0.00001 1.38819
D100 -2.33946 0.00000 0.00000 -0.00007 -0.00007 -2.33952
D101 -0.05616 0.00000 0.00000 0.00019 0.00019 -0.05597
D102 1.74373 0.00000 0.00000 0.00014 0.00014 1.74388
D103 -1.98391 0.00000 0.00000 0.00007 0.00007 -1.98384
D104 1.61252 0.00000 0.00000 -0.00022 -0.00022 1.61230
D105 -2.87077 -0.00001 0.00000 -0.00027 -0.00027 -2.87103
D106 -0.31522 0.00000 0.00000 -0.00034 -0.00034 -0.31556
D107 -1.17483 0.00000 0.00000 0.00002 0.00002 -1.17482
D108 0.62506 -0.00001 0.00000 -0.00003 -0.00003 0.62503
D109 -3.10258 0.00000 0.00000 -0.00010 -0.00010 -3.10268
Item Value Threshold Converged?
Maximum Force 0.000039 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.000856 0.001800 YES
RMS Displacement 0.000109 0.001200 YES
Predicted change in Energy=-6.187169D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0759 -DE/DX = 0.0 !
! R2 R(1,3) 1.3892 -DE/DX = 0.0 !
! R3 R(1,6) 1.3893 -DE/DX = 0.0 !
! R4 R(1,9) 2.8791 -DE/DX = 0.0 !
! R5 R(1,11) 2.6768 -DE/DX = 0.0 !
! R6 R(1,13) 2.777 -DE/DX = 0.0 !
! R7 R(1,14) 2.6768 -DE/DX = 0.0 !
! R8 R(1,15) 2.7769 -DE/DX = 0.0 !
! R9 R(3,4) 1.076 -DE/DX = 0.0 !
! R10 R(3,5) 1.0742 -DE/DX = 0.0 !
! R11 R(3,9) 2.6768 -DE/DX = 0.0 !
! R12 R(3,14) 2.0206 -DE/DX = 0.0 !
! R13 R(3,15) 2.3925 -DE/DX = 0.0 !
! R14 R(3,16) 2.4572 -DE/DX = 0.0 !
! R15 R(4,14) 2.4572 -DE/DX = 0.0 !
! R16 R(5,9) 2.7769 -DE/DX = 0.0 !
! R17 R(5,14) 2.3924 -DE/DX = 0.0 !
! R18 R(6,7) 1.0742 -DE/DX = 0.0 !
! R19 R(6,8) 1.076 -DE/DX = 0.0 !
! R20 R(6,9) 2.677 -DE/DX = 0.0 !
! R21 R(6,11) 2.0206 -DE/DX = 0.0 !
! R22 R(6,12) 2.4573 -DE/DX = 0.0 !
! R23 R(6,13) 2.3923 -DE/DX = 0.0 !
! R24 R(7,9) 2.777 -DE/DX = 0.0 !
! R25 R(7,11) 2.392 -DE/DX = 0.0 !
! R26 R(8,11) 2.4573 -DE/DX = 0.0 !
! R27 R(9,10) 1.0758 -DE/DX = 0.0 !
! R28 R(9,11) 1.3893 -DE/DX = 0.0 !
! R29 R(9,14) 1.3892 -DE/DX = 0.0 !
! R30 R(11,12) 1.076 -DE/DX = 0.0 !
! R31 R(11,13) 1.0743 -DE/DX = 0.0 !
! R32 R(14,15) 1.0742 -DE/DX = 0.0 !
! R33 R(14,16) 1.076 -DE/DX = 0.0 !
! A1 A(2,1,3) 118.1945 -DE/DX = 0.0 !
! A2 A(2,1,6) 118.1895 -DE/DX = 0.0 !
! A3 A(2,1,9) 122.4953 -DE/DX = 0.0 !
! A4 A(2,1,11) 109.4282 -DE/DX = 0.0 !
! A5 A(2,1,13) 86.8297 -DE/DX = 0.0 !
! A6 A(2,1,14) 109.4273 -DE/DX = 0.0 !
! A7 A(2,1,15) 86.8299 -DE/DX = 0.0 !
! A8 A(3,1,6) 120.5077 -DE/DX = 0.0 !
! A9 A(3,1,11) 96.2269 -DE/DX = 0.0 !
! A10 A(3,1,13) 106.9414 -DE/DX = 0.0 !
! A11 A(6,1,14) 96.2289 -DE/DX = 0.0 !
! A12 A(6,1,15) 106.9358 -DE/DX = 0.0 !
! A13 A(9,1,13) 44.1423 -DE/DX = 0.0 !
! A14 A(9,1,15) 44.1359 -DE/DX = 0.0 !
! A15 A(11,1,14) 53.5636 -DE/DX = 0.0 !
! A16 A(11,1,15) 59.4449 -DE/DX = 0.0 !
! A17 A(13,1,14) 59.4502 -DE/DX = 0.0 !
! A18 A(13,1,15) 54.7998 -DE/DX = 0.0 !
! A19 A(1,3,4) 119.0082 -DE/DX = 0.0 !
! A20 A(1,3,5) 118.8727 -DE/DX = 0.0 !
! A21 A(1,3,16) 127.3234 -DE/DX = 0.0 !
! A22 A(4,3,5) 113.8235 -DE/DX = 0.0 !
! A23 A(4,3,9) 131.0656 -DE/DX = 0.0 !
! A24 A(4,3,15) 85.5441 -DE/DX = 0.0 !
! A25 A(4,3,16) 87.0751 -DE/DX = 0.0 !
! A26 A(5,3,15) 122.662 -DE/DX = 0.0 !
! A27 A(5,3,16) 82.2609 -DE/DX = 0.0 !
! A28 A(9,3,15) 49.2265 -DE/DX = 0.0 !
! A29 A(9,3,16) 48.795 -DE/DX = 0.0 !
! A30 A(15,3,16) 43.5871 -DE/DX = 0.0 !
! A31 A(1,6,7) 118.8981 -DE/DX = 0.0 !
! A32 A(1,6,8) 118.999 -DE/DX = 0.0 !
! A33 A(1,6,12) 127.3207 -DE/DX = 0.0 !
! A34 A(7,6,8) 113.8159 -DE/DX = 0.0 !
! A35 A(7,6,12) 82.2305 -DE/DX = 0.0 !
! A36 A(7,6,13) 122.6433 -DE/DX = 0.0 !
! A37 A(8,6,9) 131.0726 -DE/DX = 0.0 !
! A38 A(8,6,12) 87.0894 -DE/DX = 0.0 !
! A39 A(8,6,13) 85.5364 -DE/DX = 0.0 !
! A40 A(9,6,12) 48.7952 -DE/DX = 0.0 !
! A41 A(9,6,13) 49.2334 -DE/DX = 0.0 !
! A42 A(12,6,13) 43.5879 -DE/DX = 0.0 !
! A43 A(1,9,5) 44.1382 -DE/DX = 0.0 !
! A44 A(1,9,7) 44.1454 -DE/DX = 0.0 !
! A45 A(1,9,10) 122.4912 -DE/DX = 0.0 !
! A46 A(3,9,6) 53.5636 -DE/DX = 0.0 !
! A47 A(3,9,7) 59.4581 -DE/DX = 0.0 !
! A48 A(3,9,10) 109.4242 -DE/DX = 0.0 !
! A49 A(3,9,11) 96.2226 -DE/DX = 0.0 !
! A50 A(5,9,6) 59.4481 -DE/DX = 0.0 !
! A51 A(5,9,7) 54.813 -DE/DX = 0.0 !
! A52 A(5,9,10) 86.8268 -DE/DX = 0.0 !
! A53 A(5,9,11) 106.9329 -DE/DX = 0.0 !
! A54 A(6,9,10) 109.4245 -DE/DX = 0.0 !
! A55 A(6,9,14) 96.2252 -DE/DX = 0.0 !
! A56 A(7,9,10) 86.8278 -DE/DX = 0.0 !
! A57 A(7,9,14) 106.9477 -DE/DX = 0.0 !
! A58 A(10,9,11) 118.1907 -DE/DX = 0.0 !
! A59 A(10,9,14) 118.196 -DE/DX = 0.0 !
! A60 A(11,9,14) 120.5015 -DE/DX = 0.0 !
! A61 A(1,11,7) 49.2416 -DE/DX = 0.0 !
! A62 A(1,11,8) 48.7947 -DE/DX = 0.0 !
! A63 A(1,11,12) 131.0723 -DE/DX = 0.0 !
! A64 A(7,11,8) 43.5873 -DE/DX = 0.0 !
! A65 A(7,11,12) 85.5296 -DE/DX = 0.0 !
! A66 A(7,11,13) 122.6623 -DE/DX = 0.0 !
! A67 A(8,11,9) 127.3282 -DE/DX = 0.0 !
! A68 A(8,11,12) 87.087 -DE/DX = 0.0 !
! A69 A(8,11,13) 82.2491 -DE/DX = 0.0 !
! A70 A(9,11,12) 119.0052 -DE/DX = 0.0 !
! A71 A(9,11,13) 118.876 -DE/DX = 0.0 !
! A72 A(12,11,13) 113.8193 -DE/DX = 0.0 !
! A73 A(1,14,4) 48.7951 -DE/DX = 0.0 !
! A74 A(1,14,5) 49.2301 -DE/DX = 0.0 !
! A75 A(1,14,16) 131.064 -DE/DX = 0.0 !
! A76 A(4,14,5) 43.5871 -DE/DX = 0.0 !
! A77 A(4,14,9) 127.3256 -DE/DX = 0.0 !
! A78 A(4,14,15) 82.2667 -DE/DX = 0.0 !
! A79 A(4,14,16) 87.0724 -DE/DX = 0.0 !
! A80 A(5,14,15) 122.6683 -DE/DX = 0.0 !
! A81 A(5,14,16) 85.5397 -DE/DX = 0.0 !
! A82 A(9,14,15) 118.8654 -DE/DX = 0.0 !
! A83 A(9,14,16) 119.0115 -DE/DX = 0.0 !
! A84 A(15,14,16) 113.8248 -DE/DX = 0.0 !
! D1 D(2,1,3,4) -18.0553 -DE/DX = 0.0 !
! D2 D(2,1,3,5) -164.4818 -DE/DX = 0.0 !
! D3 D(2,1,3,16) 92.3954 -DE/DX = 0.0 !
! D4 D(6,1,3,4) -177.7699 -DE/DX = 0.0 !
! D5 D(6,1,3,5) 35.8037 -DE/DX = 0.0 !
! D6 D(6,1,3,16) -67.3192 -DE/DX = 0.0 !
! D7 D(11,1,3,4) -134.0403 -DE/DX = 0.0 !
! D8 D(11,1,3,5) 79.5332 -DE/DX = 0.0 !
! D9 D(11,1,3,16) -23.5896 -DE/DX = 0.0 !
! D10 D(13,1,3,4) -113.6619 -DE/DX = 0.0 !
! D11 D(13,1,3,5) 99.9116 -DE/DX = 0.0 !
! D12 D(13,1,3,16) -3.2113 -DE/DX = 0.0 !
! D13 D(2,1,6,7) 164.4917 -DE/DX = 0.0 !
! D14 D(2,1,6,8) 18.052 -DE/DX = 0.0 !
! D15 D(2,1,6,12) -92.4088 -DE/DX = 0.0 !
! D16 D(3,1,6,7) -35.7928 -DE/DX = 0.0 !
! D17 D(3,1,6,8) 177.7675 -DE/DX = 0.0 !
! D18 D(3,1,6,12) 67.3067 -DE/DX = 0.0 !
! D19 D(14,1,6,7) -79.5251 -DE/DX = 0.0 !
! D20 D(14,1,6,8) 134.0353 -DE/DX = 0.0 !
! D21 D(14,1,6,12) 23.5745 -DE/DX = 0.0 !
! D22 D(15,1,6,7) -99.9064 -DE/DX = 0.0 !
! D23 D(15,1,6,8) 113.654 -DE/DX = 0.0 !
! D24 D(15,1,6,12) 3.1932 -DE/DX = 0.0 !
! D25 D(2,1,9,5) -138.6373 -DE/DX = 0.0 !
! D26 D(2,1,9,7) 138.6199 -DE/DX = 0.0 !
! D27 D(2,1,9,10) 180.0002 -DE/DX = 0.0 !
! D28 D(13,1,9,5) -180.0064 -DE/DX = 0.0 !
! D29 D(13,1,9,7) 97.2509 -DE/DX = 0.0 !
! D30 D(13,1,9,10) 138.6312 -DE/DX = 0.0 !
! D31 D(15,1,9,5) -97.2812 -DE/DX = 0.0 !
! D32 D(15,1,9,7) -180.024 -DE/DX = 0.0 !
! D33 D(15,1,9,10) -138.6437 -DE/DX = 0.0 !
! D34 D(2,1,11,7) 141.0734 -DE/DX = 0.0 !
! D35 D(2,1,11,8) 82.1588 -DE/DX = 0.0 !
! D36 D(2,1,11,12) 113.6536 -DE/DX = 0.0 !
! D37 D(3,1,11,7) -96.076 -DE/DX = 0.0 !
! D38 D(3,1,11,8) -154.9906 -DE/DX = 0.0 !
! D39 D(3,1,11,12) -123.4958 -DE/DX = 0.0 !
! D40 D(14,1,11,7) -118.673 -DE/DX = 0.0 !
! D41 D(14,1,11,8) -177.5876 -DE/DX = 0.0 !
! D42 D(14,1,11,12) -146.0929 -DE/DX = 0.0 !
! D43 D(15,1,11,7) -144.9669 -DE/DX = 0.0 !
! D44 D(15,1,11,8) 156.1185 -DE/DX = 0.0 !
! D45 D(15,1,11,12) -172.3867 -DE/DX = 0.0 !
! D46 D(2,1,14,4) -82.1683 -DE/DX = 0.0 !
! D47 D(2,1,14,5) -141.0883 -DE/DX = 0.0 !
! D48 D(2,1,14,16) -113.641 -DE/DX = 0.0 !
! D49 D(6,1,14,4) 154.9859 -DE/DX = 0.0 !
! D50 D(6,1,14,5) 96.066 -DE/DX = 0.0 !
! D51 D(6,1,14,16) 123.5133 -DE/DX = 0.0 !
! D52 D(11,1,14,4) 177.5762 -DE/DX = 0.0 !
! D53 D(11,1,14,5) 118.6563 -DE/DX = 0.0 !
! D54 D(11,1,14,16) 146.1035 -DE/DX = 0.0 !
! D55 D(13,1,14,4) -156.1312 -DE/DX = 0.0 !
! D56 D(13,1,14,5) 144.9488 -DE/DX = 0.0 !
! D57 D(13,1,14,16) 172.3961 -DE/DX = 0.0 !
! D58 D(4,3,9,6) 146.097 -DE/DX = 0.0 !
! D59 D(4,3,9,7) 172.3828 -DE/DX = 0.0 !
! D60 D(4,3,9,10) -113.6502 -DE/DX = 0.0 !
! D61 D(4,3,9,11) 123.507 -DE/DX = 0.0 !
! D62 D(15,3,9,6) 118.6518 -DE/DX = 0.0 !
! D63 D(15,3,9,7) 144.9376 -DE/DX = 0.0 !
! D64 D(15,3,9,10) -141.0954 -DE/DX = 0.0 !
! D65 D(15,3,9,11) 96.0618 -DE/DX = 0.0 !
! D66 D(16,3,9,6) 177.5735 -DE/DX = 0.0 !
! D67 D(16,3,9,7) -156.1407 -DE/DX = 0.0 !
! D68 D(16,3,9,10) -82.1736 -DE/DX = 0.0 !
! D69 D(16,3,9,11) 154.9835 -DE/DX = 0.0 !
! D70 D(14,3,15,1) -116.285 -DE/DX = 0.0 !
! D71 D(3,5,9,14) -51.7258 -DE/DX = 0.0 !
! D72 D(8,6,9,3) -146.0784 -DE/DX = 0.0 !
! D73 D(8,6,9,5) -172.3705 -DE/DX = 0.0 !
! D74 D(8,6,9,10) 113.6694 -DE/DX = 0.0 !
! D75 D(8,6,9,14) -123.4805 -DE/DX = 0.0 !
! D76 D(12,6,9,3) -177.5821 -DE/DX = 0.0 !
! D77 D(12,6,9,5) 156.1258 -DE/DX = 0.0 !
! D78 D(12,6,9,10) 82.1657 -DE/DX = 0.0 !
! D79 D(12,6,9,14) -154.9842 -DE/DX = 0.0 !
! D80 D(13,6,9,3) -118.6627 -DE/DX = 0.0 !
! D81 D(13,6,9,5) -144.9548 -DE/DX = 0.0 !
! D82 D(13,6,9,10) 141.085 -DE/DX = 0.0 !
! D83 D(13,6,9,14) -96.0648 -DE/DX = 0.0 !
! D84 D(11,6,13,1) 116.2649 -DE/DX = 0.0 !
! D85 D(6,7,9,11) 51.7531 -DE/DX = 0.0 !
! D86 D(3,9,11,8) 23.5719 -DE/DX = 0.0 !
! D87 D(3,9,11,12) 134.0419 -DE/DX = 0.0 !
! D88 D(3,9,11,13) -79.5404 -DE/DX = 0.0 !
! D89 D(5,9,11,8) 3.193 -DE/DX = 0.0 !
! D90 D(5,9,11,12) 113.663 -DE/DX = 0.0 !
! D91 D(5,9,11,13) -99.9192 -DE/DX = 0.0 !
! D92 D(10,9,11,8) -92.404 -DE/DX = 0.0 !
! D93 D(10,9,11,12) 18.0659 -DE/DX = 0.0 !
! D94 D(10,9,11,13) 164.4837 -DE/DX = 0.0 !
! D95 D(14,9,11,8) 67.3008 -DE/DX = 0.0 !
! D96 D(14,9,11,12) 177.7708 -DE/DX = 0.0 !
! D97 D(14,9,11,13) -35.8114 -DE/DX = 0.0 !
! D98 D(6,9,14,4) -23.5893 -DE/DX = 0.0 !
! D99 D(6,9,14,15) 79.5371 -DE/DX = 0.0 !
! D100 D(6,9,14,16) -134.041 -DE/DX = 0.0 !
! D101 D(7,9,14,4) -3.2179 -DE/DX = 0.0 !
! D102 D(7,9,14,15) 99.9085 -DE/DX = 0.0 !
! D103 D(7,9,14,16) -113.6696 -DE/DX = 0.0 !
! D104 D(10,9,14,4) 92.3907 -DE/DX = 0.0 !
! D105 D(10,9,14,15) -164.4829 -DE/DX = 0.0 !
! D106 D(10,9,14,16) -18.061 -DE/DX = 0.0 !
! D107 D(11,9,14,4) -67.3131 -DE/DX = 0.0 !
! D108 D(11,9,14,15) 35.8133 -DE/DX = 0.0 !
! D109 D(11,9,14,16) -177.7648 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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"IF I COULD JUST GET IT ON PAPER"
LIFE AND INK, THEY RUN OUT AT THE SAME TIME,
OR SO SAID MY OLD FRIEND THE SQUID.
-- JIMMY BUFFETT, 1981
Job cpu time: 0 days 0 hours 0 minutes 18.5 seconds.
File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1
Normal termination of Gaussian 09 at Tue Mar 5 17:26:46 2013.