Log. FileCyclo1
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74515/Gau-14989.inp -scrdir=/home/scan-user-1/run/74515/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 14990.
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
13-Mar-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.4021024.cx1b/rwf
---------------------------
# opt am1 geom=connectivity
---------------------------
1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=2,16=1,25=1,41=700000,71=1/1,2,3;
4/35=1/1;
5/5=2,35=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3;
4/5=5,16=3,35=1/1;
5/5=2,35=1,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
--------------
Optimization 1
--------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C -1.20747 -0.76088 -0.00017
C -1.20754 0.76077 0.0002
C 0.12502 1.40871 -0.0001
C 1.27918 0.72391 -0.00006
C 1.27924 -0.72381 0.00011
C 0.12514 -1.40869 0.00001
H -1.77416 -1.12774 0.90045
H -1.7744 1.12762 -0.90031
H 0.1121 2.50973 -0.0003
H 2.25501 1.23154 -0.0002
H 0.11232 -2.50972 0.00001
H -1.77372 -1.12735 -0.90122
H -1.77369 1.12716 0.90136
H 2.20909 -1.25323 0.00031
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5216 estimate D2E/DX2 !
! R2 R(1,6) 1.4817 estimate D2E/DX2 !
! R3 R(1,7) 1.1255 estimate D2E/DX2 !
! R4 R(1,12) 1.1255 estimate D2E/DX2 !
! R5 R(2,3) 1.4817 estimate D2E/DX2 !
! R6 R(2,8) 1.1255 estimate D2E/DX2 !
! R7 R(2,13) 1.1255 estimate D2E/DX2 !
! R8 R(3,4) 1.342 estimate D2E/DX2 !
! R9 R(3,9) 1.1011 estimate D2E/DX2 !
! R10 R(4,5) 1.4477 estimate D2E/DX2 !
! R11 R(4,10) 1.1 estimate D2E/DX2 !
! R12 R(5,6) 1.342 estimate D2E/DX2 !
! R13 R(5,14) 1.07 estimate D2E/DX2 !
! R14 R(6,11) 1.1011 estimate D2E/DX2 !
! A1 A(2,1,6) 115.9282 estimate D2E/DX2 !
! A2 A(2,1,7) 109.0093 estimate D2E/DX2 !
! A3 A(2,1,12) 109.0123 estimate D2E/DX2 !
! A4 A(6,1,7) 108.0719 estimate D2E/DX2 !
! A5 A(6,1,12) 108.0721 estimate D2E/DX2 !
! A6 A(7,1,12) 106.3287 estimate D2E/DX2 !
! A7 A(1,2,3) 115.9281 estimate D2E/DX2 !
! A8 A(1,2,8) 109.0112 estimate D2E/DX2 !
! A9 A(1,2,13) 109.0106 estimate D2E/DX2 !
! A10 A(3,2,8) 108.0741 estimate D2E/DX2 !
! A11 A(3,2,13) 108.07 estimate D2E/DX2 !
! A12 A(8,2,13) 106.3285 estimate D2E/DX2 !
! A13 A(2,3,4) 123.3876 estimate D2E/DX2 !
! A14 A(2,3,9) 115.2583 estimate D2E/DX2 !
! A15 A(4,3,9) 121.3541 estimate D2E/DX2 !
! A16 A(3,4,5) 120.6842 estimate D2E/DX2 !
! A17 A(3,4,10) 121.8347 estimate D2E/DX2 !
! A18 A(5,4,10) 117.4811 estimate D2E/DX2 !
! A19 A(4,5,6) 120.6841 estimate D2E/DX2 !
! A20 A(4,5,14) 119.6579 estimate D2E/DX2 !
! A21 A(6,5,14) 119.6579 estimate D2E/DX2 !
! A22 A(1,6,5) 123.3878 estimate D2E/DX2 !
! A23 A(1,6,11) 115.2583 estimate D2E/DX2 !
! A24 A(5,6,11) 121.354 estimate D2E/DX2 !
! D1 D(6,1,2,3) 0.0345 estimate D2E/DX2 !
! D2 D(6,1,2,8) 122.2012 estimate D2E/DX2 !
! D3 D(6,1,2,13) -122.1263 estimate D2E/DX2 !
! D4 D(7,1,2,3) 122.1969 estimate D2E/DX2 !
! D5 D(7,1,2,8) -115.6364 estimate D2E/DX2 !
! D6 D(7,1,2,13) 0.0362 estimate D2E/DX2 !
! D7 D(12,1,2,3) -122.1304 estimate D2E/DX2 !
! D8 D(12,1,2,8) 0.0363 estimate D2E/DX2 !
! D9 D(12,1,2,13) 115.7088 estimate D2E/DX2 !
! D10 D(2,1,6,5) -0.0188 estimate D2E/DX2 !
! D11 D(2,1,6,11) 179.9839 estimate D2E/DX2 !
! D12 D(7,1,6,5) -122.6765 estimate D2E/DX2 !
! D13 D(7,1,6,11) 57.3263 estimate D2E/DX2 !
! D14 D(12,1,6,5) 122.6428 estimate D2E/DX2 !
! D15 D(12,1,6,11) -57.3545 estimate D2E/DX2 !
! D16 D(1,2,3,4) -0.031 estimate D2E/DX2 !
! D17 D(1,2,3,9) 179.9722 estimate D2E/DX2 !
! D18 D(8,2,3,4) -122.6927 estimate D2E/DX2 !
! D19 D(8,2,3,9) 57.3105 estimate D2E/DX2 !
! D20 D(13,2,3,4) 122.6267 estimate D2E/DX2 !
! D21 D(13,2,3,9) -57.3701 estimate D2E/DX2 !
! D22 D(2,3,4,5) 0.0083 estimate D2E/DX2 !
! D23 D(2,3,4,10) -179.9948 estimate D2E/DX2 !
! D24 D(9,3,4,5) -179.9951 estimate D2E/DX2 !
! D25 D(9,3,4,10) 0.0018 estimate D2E/DX2 !
! D26 D(3,4,5,6) 0.0108 estimate D2E/DX2 !
! D27 D(3,4,5,14) -179.9892 estimate D2E/DX2 !
! D28 D(10,4,5,6) -179.9862 estimate D2E/DX2 !
! D29 D(10,4,5,14) 0.0138 estimate D2E/DX2 !
! D30 D(4,5,6,1) -0.0044 estimate D2E/DX2 !
! D31 D(4,5,6,11) 179.9927 estimate D2E/DX2 !
! D32 D(14,5,6,1) 179.9956 estimate D2E/DX2 !
! D33 D(14,5,6,11) -0.0073 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 81 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.207469 -0.760876 -0.000173
2 6 0 -1.207536 0.760774 0.000202
3 6 0 0.125018 1.408707 -0.000097
4 6 0 1.279179 0.723913 -0.000058
5 6 0 1.279240 -0.723807 0.000108
6 6 0 0.125141 -1.408695 0.000010
7 1 0 -1.774159 -1.127736 0.900445
8 1 0 -1.774395 1.127617 -0.900310
9 1 0 0.112097 2.509735 -0.000304
10 1 0 2.255008 1.231542 -0.000201
11 1 0 0.112316 -2.509723 0.000014
12 1 0 -1.773722 -1.127345 -0.901222
13 1 0 -1.773687 1.127163 0.901355
14 1 0 2.209087 -1.253226 0.000312
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.521649 0.000000
3 C 2.546097 1.481728 0.000000
4 C 2.896207 2.486988 1.342025 0.000000
5 C 2.486985 2.896211 2.424839 1.447720 0.000000
6 C 1.481729 2.546100 2.817402 2.424834 1.342019
7 H 1.125539 2.167479 3.294145 3.682714 3.208896
8 H 2.167500 1.125534 2.120652 3.209010 3.682827
9 H 3.526776 2.190958 1.101103 2.133363 3.437734
10 H 3.994806 3.494401 2.137346 1.099968 2.185295
11 H 2.190958 3.526777 3.918450 3.437728 2.133356
12 H 1.125536 2.167516 3.293752 3.682317 3.208710
13 H 2.167498 1.125542 2.120604 3.208605 3.682214
14 H 3.451850 3.966045 3.380715 2.184905 1.070000
6 7 8 9 10
6 C 0.000000
7 H 2.120628 0.000000
8 H 3.294191 2.886059 0.000000
9 H 3.918451 4.195295 2.505816 0.000000
10 H 3.392224 4.755160 4.130023 2.495164 0.000000
11 H 1.101103 2.505883 4.195295 5.019457 4.311402
12 H 2.120627 1.801667 2.254963 4.194797 4.754667
13 H 3.293714 2.254900 1.801665 2.506128 4.129659
14 H 2.089737 4.085614 4.727332 4.307811 2.485192
11 12 13 14
11 H 0.000000
12 H 2.506059 0.000000
13 H 4.194802 2.886537 0.000000
14 H 2.444429 4.085509 4.726587 0.000000
Stoichiometry C6H8
Framework group C1[X(C6H8)]
Deg. of freedom 36
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 1.209456 0.755545 -0.000174
2 6 0 1.203435 -0.766092 0.000201
3 6 0 -0.131701 -1.408688 -0.000098
4 6 0 -1.283113 -0.719282 -0.000059
5 6 0 -1.277382 0.728427 0.000107
6 6 0 -0.120552 1.408691 0.000009
7 1 0 1.777609 1.120136 0.900444
8 1 0 1.768822 -1.135200 -0.900311
9 1 0 -0.123186 -2.509759 -0.000305
10 1 0 -2.260965 -1.223003 -0.000202
11 1 0 -0.103321 2.509659 0.000013
12 1 0 1.777171 1.119747 -0.901223
13 1 0 1.768115 -1.134744 0.901354
14 1 0 -2.205103 1.261561 0.000311
---------------------------------------------------------------------
Rotational constants (GHZ): 5.1413096 5.0235109 2.6272881
Standard basis: VSTO-6G (5D, 7F)
There are 32 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
32 basis functions, 192 primitive gaussians, 32 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 131.6459761075 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 32 RedAO= F NBF= 32
NBsUse= 32 1.00D-04 NBFU= 32
Simple Huckel Guess.
Initial guess orbital symmetries:
Occupied (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)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=882881.
SCF Done: E(RAM1) = 0.287502574975E-01 A.U. after 12 cycles
Convg = 0.6371D-08 -V/T = 1.0014
**********************************************************************
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -1.41945 -1.16177 -1.15923 -0.88105 -0.83134
Alpha occ. eigenvalues -- -0.63962 -0.60954 -0.57508 -0.55100 -0.51371
Alpha occ. eigenvalues -- -0.49113 -0.45800 -0.43073 -0.42067 -0.42016
Alpha occ. eigenvalues -- -0.32095
Alpha virt. eigenvalues -- 0.01666 0.08275 0.14063 0.14283 0.14615
Alpha virt. eigenvalues -- 0.15798 0.16238 0.16409 0.17318 0.17767
Alpha virt. eigenvalues -- 0.18056 0.19123 0.19377 0.21442 0.21507
Alpha virt. eigenvalues -- 0.22611
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.128619 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 4.127640 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 4.153798 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 4.137123 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 4.137239 0.000000
6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155560
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.913897 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.913865 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.878017 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.872830 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.878287 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913895
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 14
1 C 0.000000 0.000000
2 C 0.000000 0.000000
3 C 0.000000 0.000000
4 C 0.000000 0.000000
5 C 0.000000 0.000000
6 C 0.000000 0.000000
7 H 0.000000 0.000000
8 H 0.000000 0.000000
9 H 0.000000 0.000000
10 H 0.000000 0.000000
11 H 0.000000 0.000000
12 H 0.000000 0.000000
13 H 0.913863 0.000000
14 H 0.000000 0.875367
Mulliken atomic charges:
1
1 C -0.128619
2 C -0.127640
3 C -0.153798
4 C -0.137123
5 C -0.137239
6 C -0.155560
7 H 0.086103
8 H 0.086135
9 H 0.121983
10 H 0.127170
11 H 0.121713
12 H 0.086105
13 H 0.086137
14 H 0.124633
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.043589
2 C 0.044632
3 C -0.031815
4 C -0.009953
5 C -0.012606
6 C -0.033847
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.4793 Y= -0.0008 Z= 0.0000 Tot= 0.4793
N-N= 1.316459761075D+02 E-N=-2.212709219608D+02 KE=-2.019670388700D+01
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000288350 -0.000233198 0.000001663
2 6 -0.000094323 0.000018857 0.000001916
3 6 -0.000054482 -0.000208763 -0.000000742
4 6 0.000994550 -0.000164314 -0.000001503
5 6 -0.017992619 0.006596537 -0.000001115
6 6 -0.004218874 0.000930872 -0.000001139
7 1 0.000037015 0.000035976 -0.000007422
8 1 0.000069067 -0.000024819 0.000002324
9 1 -0.000004046 -0.000003333 0.000001475
10 1 0.000076431 -0.000078108 0.000000078
11 1 -0.000097972 -0.000049430 0.000002208
12 1 0.000038218 0.000037187 0.000004555
13 1 0.000069066 -0.000023787 -0.000003778
14 1 0.021466319 -0.006833678 0.000001482
-------------------------------------------------------------------
Cartesian Forces: Max 0.021466319 RMS 0.004615362
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.022035769 RMS 0.002771645
Search for a local minimum.
Step number 1 out of a maximum of 81
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00685 0.01457 0.01616 0.01798 0.02106
Eigenvalues --- 0.02132 0.02419 0.03676 0.03690 0.05546
Eigenvalues --- 0.05825 0.10031 0.10039 0.10158 0.12598
Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000
Eigenvalues --- 0.22000 0.22001 0.29635 0.31008 0.31009
Eigenvalues --- 0.31009 0.31009 0.33098 0.33560 0.33560
Eigenvalues --- 0.33686 0.34067 0.37230 0.37695 0.54036
Eigenvalues --- 0.55823
RFO step: Lambda=-1.60915616D-03 EMin= 6.85469478D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.01013008 RMS(Int)= 0.00016233
Iteration 2 RMS(Cart)= 0.00019578 RMS(Int)= 0.00000060
Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000059
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.87550 -0.00017 0.00000 -0.00075 -0.00075 2.87475
R2 2.80006 -0.00009 0.00000 -0.00006 -0.00006 2.80000
R3 2.12696 -0.00004 0.00000 -0.00012 -0.00012 2.12684
R4 2.12695 -0.00003 0.00000 -0.00011 -0.00011 2.12684
R5 2.80006 0.00004 0.00000 -0.00024 -0.00024 2.79982
R6 2.12695 -0.00004 0.00000 -0.00014 -0.00014 2.12681
R7 2.12697 -0.00005 0.00000 -0.00015 -0.00015 2.12682
R8 2.53606 0.00011 0.00000 0.00008 0.00008 2.53614
R9 2.08078 0.00000 0.00000 -0.00001 -0.00001 2.08077
R10 2.73579 -0.00031 0.00000 -0.00066 -0.00066 2.73514
R11 2.07864 0.00003 0.00000 0.00009 0.00009 2.07873
R12 2.53605 0.00348 0.00000 0.00633 0.00633 2.54238
R13 2.02201 0.02204 0.00000 0.05893 0.05893 2.08094
R14 2.08078 0.00005 0.00000 0.00015 0.00015 2.08093
A1 2.02333 -0.00018 0.00000 -0.00082 -0.00082 2.02251
A2 1.90257 0.00004 0.00000 0.00005 0.00005 1.90262
A3 1.90262 0.00003 0.00000 0.00003 0.00003 1.90265
A4 1.88621 0.00006 0.00000 0.00019 0.00019 1.88640
A5 1.88621 0.00006 0.00000 0.00017 0.00017 1.88638
A6 1.85579 0.00000 0.00000 0.00050 0.00050 1.85629
A7 2.02333 0.00016 0.00000 -0.00026 -0.00026 2.02307
A8 1.90260 -0.00004 0.00000 0.00005 0.00005 1.90265
A9 1.90259 -0.00004 0.00000 0.00007 0.00007 1.90266
A10 1.88625 -0.00007 0.00000 -0.00019 -0.00019 1.88606
A11 1.88618 -0.00007 0.00000 -0.00018 -0.00018 1.88600
A12 1.85578 0.00005 0.00000 0.00059 0.00059 1.85638
A13 2.15352 0.00048 0.00000 0.00140 0.00140 2.15492
A14 2.01164 -0.00025 0.00000 -0.00073 -0.00073 2.01091
A15 2.11803 -0.00024 0.00000 -0.00068 -0.00068 2.11735
A16 2.10634 0.00031 0.00000 0.00139 0.00139 2.10772
A17 2.12642 -0.00005 0.00000 -0.00002 -0.00002 2.12640
A18 2.05043 -0.00026 0.00000 -0.00137 -0.00137 2.04907
A19 2.10634 -0.00113 0.00000 -0.00423 -0.00423 2.10211
A20 2.08842 -0.00417 0.00000 -0.02718 -0.02718 2.06125
A21 2.08842 0.00530 0.00000 0.03141 0.03141 2.11983
A22 2.15352 0.00036 0.00000 0.00252 0.00252 2.15604
A23 2.01164 -0.00028 0.00000 -0.00189 -0.00189 2.00975
A24 2.11803 -0.00008 0.00000 -0.00063 -0.00063 2.11740
D1 0.00060 0.00000 0.00000 0.00003 0.00003 0.00063
D2 2.13281 -0.00001 0.00000 -0.00037 -0.00037 2.13244
D3 -2.13151 0.00001 0.00000 0.00040 0.00040 -2.13111
D4 2.13274 -0.00002 0.00000 -0.00027 -0.00027 2.13247
D5 -2.01824 -0.00003 0.00000 -0.00067 -0.00067 -2.01891
D6 0.00063 -0.00001 0.00000 0.00010 0.00010 0.00073
D7 -2.13158 0.00002 0.00000 0.00036 0.00036 -2.13121
D8 0.00063 0.00001 0.00000 -0.00004 -0.00004 0.00060
D9 2.01950 0.00003 0.00000 0.00073 0.00073 2.02023
D10 -0.00033 0.00000 0.00000 -0.00005 -0.00005 -0.00038
D11 3.14131 0.00000 0.00000 -0.00004 -0.00004 3.14127
D12 -2.14111 0.00003 0.00000 0.00031 0.00031 -2.14080
D13 1.00053 0.00003 0.00000 0.00033 0.00033 1.00086
D14 2.14052 -0.00003 0.00000 -0.00046 -0.00046 2.14006
D15 -1.00102 -0.00003 0.00000 -0.00044 -0.00044 -1.00147
D16 -0.00054 0.00000 0.00000 0.00002 0.00002 -0.00052
D17 3.14111 0.00000 0.00000 0.00002 0.00002 3.14113
D18 -2.14139 0.00000 0.00000 0.00028 0.00028 -2.14111
D19 1.00026 0.00000 0.00000 0.00028 0.00028 1.00054
D20 2.14024 0.00000 0.00000 -0.00022 -0.00022 2.14002
D21 -1.00130 0.00000 0.00000 -0.00022 -0.00022 -1.00151
D22 0.00014 0.00000 0.00000 -0.00004 -0.00004 0.00010
D23 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14151
D24 -3.14151 0.00000 0.00000 -0.00004 -0.00004 -3.14155
D25 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002
D26 0.00019 0.00000 0.00000 0.00002 0.00002 0.00020
D27 -3.14140 0.00000 0.00000 -0.00002 -0.00002 -3.14142
D28 -3.14135 0.00000 0.00000 -0.00001 -0.00001 -3.14136
D29 0.00024 0.00000 0.00000 -0.00004 -0.00004 0.00020
D30 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00004
D31 3.14146 0.00000 0.00000 0.00002 0.00002 3.14148
D32 3.14152 0.00000 0.00000 0.00007 0.00007 3.14158
D33 -0.00013 0.00000 0.00000 0.00005 0.00005 -0.00008
Item Value Threshold Converged?
Maximum Force 0.022036 0.000450 NO
RMS Force 0.002772 0.000300 NO
Maximum Displacement 0.077974 0.001800 NO
RMS Displacement 0.010180 0.001200 NO
Predicted change in Energy=-8.088242D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.212730 -0.760084 -0.000174
2 6 0 -1.209989 0.761164 0.000212
3 6 0 0.123810 1.406238 -0.000088
4 6 0 1.277531 0.720616 -0.000077
5 6 0 1.278590 -0.726755 0.000109
6 6 0 0.119187 -1.409252 0.000037
7 1 0 -1.779806 -1.125933 0.900535
8 1 0 -1.775765 1.129086 -0.900446
9 1 0 0.112403 2.507278 -0.000269
10 1 0 2.253748 1.227607 -0.000231
11 1 0 0.103158 -2.510317 0.000075
12 1 0 -1.779298 -1.125514 -0.901373
13 1 0 -1.775074 1.128637 0.901496
14 1 0 2.250349 -1.244727 0.000277
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.521251 0.000000
3 C 2.545445 1.481601 0.000000
4 C 2.897218 2.487850 1.342069 0.000000
5 C 2.491543 2.899470 2.425526 1.447371 0.000000
6 C 1.481696 2.545077 2.815494 2.424479 1.345369
7 H 1.125477 2.167120 3.293444 3.683498 3.213082
8 H 2.167132 1.125458 2.120340 3.209381 3.685679
9 H 3.525851 2.190350 1.101098 2.132998 3.437871
10 H 3.995920 3.495002 2.137415 1.100018 2.184139
11 H 2.189721 3.525187 3.916610 3.437744 2.136056
12 H 1.125477 2.167146 3.293008 3.683033 3.212842
13 H 2.167142 1.125465 2.120301 3.209004 3.685083
14 H 3.496826 3.999692 3.398497 2.192932 1.101186
6 7 8 9 10
6 C 0.000000
7 H 2.120694 0.000000
8 H 3.293156 2.885943 0.000000
9 H 3.916535 4.194297 2.504977 0.000000
10 H 3.392547 4.756058 4.130020 2.494577 0.000000
11 H 1.101182 2.504576 4.193632 5.017603 4.312437
12 H 2.120682 1.801908 2.254603 4.193769 4.755490
13 H 3.292679 2.254575 1.801943 2.505275 4.129686
14 H 2.137503 4.131189 4.759820 4.318374 2.472336
11 12 13 14
11 H 0.000000
12 H 2.504781 0.000000
13 H 4.193125 2.886442 0.000000
14 H 2.492418 4.131009 4.759105 0.000000
Stoichiometry C6H8
Framework group C1[X(C6H8)]
Deg. of freedom 36
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 1.202362 0.770295 -0.000178
2 6 0 1.214287 -0.750909 0.000208
3 6 0 -0.113231 -1.408812 -0.000092
4 6 0 -1.273508 -0.734344 -0.000081
5 6 0 -1.288521 0.712949 0.000105
6 6 0 -0.135752 1.406592 0.000034
7 1 0 1.765885 1.141595 0.900532
8 1 0 1.783584 -1.113359 -0.900450
9 1 0 -0.091209 -2.509690 -0.000273
10 1 0 -2.244791 -1.250723 -0.000235
11 1 0 -0.130338 2.507761 0.000071
12 1 0 1.765380 1.141171 -0.901377
13 1 0 1.782889 -1.112916 0.901492
14 1 0 -2.265228 1.221529 0.000273
---------------------------------------------------------------------
Rotational constants (GHZ): 5.1475590 5.0050128 2.6238699
Standard basis: VSTO-6G (5D, 7F)
There are 32 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
32 basis functions, 192 primitive gaussians, 32 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 131.5620103812 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 32 RedAO= F NBF= 32
NBsUse= 32 1.00D-04 NBFU= 32
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=882881.
SCF Done: E(RAM1) = 0.279854960950E-01 A.U. after 10 cycles
Convg = 0.7420D-08 -V/T = 1.0014
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 0.000481295 -0.000003713 0.000001444
2 6 -0.000032562 0.000160030 0.000001287
3 6 0.000082918 0.000022585 -0.000000608
4 6 0.000740430 -0.000160424 0.000000746
5 6 -0.004232686 -0.003099725 -0.000001413
6 6 0.003240305 0.001592620 -0.000000161
7 1 0.000049430 -0.000039249 0.000004648
8 1 0.000007503 0.000023318 -0.000014116
9 1 -0.000004887 0.000057746 0.000000763
10 1 0.000018726 0.000073560 -0.000000254
11 1 0.000158614 0.000091008 0.000001926
12 1 0.000050410 -0.000038976 -0.000006786
13 1 0.000008141 0.000023418 0.000013290
14 1 -0.000567637 0.001297801 -0.000000766
-------------------------------------------------------------------
Cartesian Forces: Max 0.004232686 RMS 0.001017214
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.004147197 RMS 0.000567688
Search for a local minimum.
Step number 2 out of a maximum of 81
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2
DE= -7.65D-04 DEPred=-8.09D-04 R= 9.46D-01
SS= 1.41D+00 RLast= 7.27D-02 DXNew= 5.0454D-01 2.1796D-01
Trust test= 9.46D-01 RLast= 7.27D-02 DXMaxT set to 3.00D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00686 0.01457 0.01617 0.01799 0.02119
Eigenvalues --- 0.02131 0.02428 0.03678 0.03694 0.05547
Eigenvalues --- 0.05826 0.10025 0.10035 0.10155 0.12596
Eigenvalues --- 0.14844 0.16000 0.16000 0.16010 0.22000
Eigenvalues --- 0.22002 0.22131 0.29631 0.31008 0.31009
Eigenvalues --- 0.31009 0.31009 0.33058 0.33558 0.33560
Eigenvalues --- 0.33685 0.34056 0.37513 0.38218 0.54718
Eigenvalues --- 0.59929
RFO step: Lambda=-4.99289371D-05 EMin= 6.85849159D-03
Quartic linear search produced a step of -0.03052.
Iteration 1 RMS(Cart)= 0.00176715 RMS(Int)= 0.00000440
Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000048
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000048
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.87475 0.00022 0.00002 0.00094 0.00096 2.87571
R2 2.80000 -0.00024 0.00000 -0.00091 -0.00091 2.79909
R3 2.12684 -0.00001 0.00000 -0.00003 -0.00003 2.12681
R4 2.12684 -0.00001 0.00000 -0.00003 -0.00003 2.12682
R5 2.79982 -0.00020 0.00001 -0.00014 -0.00013 2.79969
R6 2.12681 0.00002 0.00000 0.00004 0.00004 2.12685
R7 2.12682 0.00001 0.00000 0.00004 0.00004 2.12686
R8 2.53614 -0.00023 0.00000 -0.00027 -0.00027 2.53587
R9 2.08077 0.00006 0.00000 0.00017 0.00017 2.08094
R10 2.73514 -0.00003 0.00002 -0.00031 -0.00029 2.73485
R11 2.07873 0.00005 0.00000 0.00015 0.00015 2.07888
R12 2.54238 -0.00415 -0.00019 -0.00696 -0.00715 2.53523
R13 2.08094 -0.00111 -0.00180 0.00065 -0.00115 2.07979
R14 2.08093 -0.00009 0.00000 -0.00026 -0.00027 2.08067
A1 2.02251 0.00018 0.00003 0.00081 0.00084 2.02334
A2 1.90262 -0.00001 0.00000 0.00017 0.00017 1.90279
A3 1.90265 -0.00001 0.00000 0.00017 0.00017 1.90282
A4 1.88640 -0.00010 -0.00001 -0.00065 -0.00065 1.88575
A5 1.88638 -0.00010 -0.00001 -0.00066 -0.00067 1.88572
A6 1.85629 0.00003 -0.00002 0.00010 0.00008 1.85637
A7 2.02307 -0.00034 0.00001 -0.00039 -0.00038 2.02269
A8 1.90265 0.00011 0.00000 0.00025 0.00024 1.90290
A9 1.90266 0.00011 0.00000 0.00025 0.00025 1.90291
A10 1.88606 0.00009 0.00001 -0.00010 -0.00010 1.88596
A11 1.88600 0.00009 0.00001 -0.00010 -0.00009 1.88590
A12 1.85638 -0.00004 -0.00002 0.00013 0.00011 1.85649
A13 2.15492 -0.00052 -0.00004 -0.00125 -0.00130 2.15363
A14 2.01091 0.00026 0.00002 0.00060 0.00062 2.01153
A15 2.11735 0.00027 0.00002 0.00066 0.00068 2.11803
A16 2.10772 -0.00021 -0.00004 -0.00090 -0.00094 2.10679
A17 2.12640 0.00005 0.00000 0.00013 0.00013 2.12653
A18 2.04907 0.00017 0.00004 0.00077 0.00081 2.04987
A19 2.10211 0.00108 0.00013 0.00343 0.00356 2.10566
A20 2.06125 -0.00145 0.00083 -0.00896 -0.00813 2.05312
A21 2.11983 0.00038 -0.00096 0.00553 0.00457 2.12441
A22 2.15604 -0.00019 -0.00008 -0.00170 -0.00178 2.15426
A23 2.00975 0.00026 0.00006 0.00180 0.00186 2.01161
A24 2.11740 -0.00007 0.00002 -0.00010 -0.00008 2.11731
D1 0.00063 0.00000 0.00000 0.00002 0.00002 0.00065
D2 2.13244 -0.00004 0.00001 -0.00019 -0.00018 2.13226
D3 -2.13111 0.00004 -0.00001 0.00023 0.00022 -2.13089
D4 2.13247 -0.00001 0.00001 -0.00012 -0.00011 2.13236
D5 -2.01891 -0.00005 0.00002 -0.00033 -0.00031 -2.01922
D6 0.00073 0.00003 0.00000 0.00009 0.00009 0.00082
D7 -2.13121 0.00001 -0.00001 0.00018 0.00017 -2.13104
D8 0.00060 -0.00002 0.00000 -0.00003 -0.00003 0.00057
D9 2.02023 0.00005 -0.00002 0.00039 0.00037 2.02061
D10 -0.00038 0.00000 0.00000 -0.00005 -0.00005 -0.00043
D11 3.14127 0.00000 0.00000 -0.00005 -0.00005 3.14122
D12 -2.14080 -0.00004 -0.00001 -0.00033 -0.00034 -2.14114
D13 1.00086 -0.00004 -0.00001 -0.00034 -0.00035 1.00051
D14 2.14006 0.00003 0.00001 0.00022 0.00023 2.14030
D15 -1.00147 0.00003 0.00001 0.00022 0.00023 -1.00123
D16 -0.00052 0.00000 0.00000 0.00001 0.00001 -0.00052
D17 3.14113 0.00000 0.00000 0.00001 0.00001 3.14114
D18 -2.14111 0.00002 -0.00001 0.00004 0.00003 -2.14108
D19 1.00054 0.00002 -0.00001 0.00004 0.00003 1.00057
D20 2.14002 -0.00002 0.00001 -0.00001 0.00000 2.14002
D21 -1.00151 -0.00002 0.00001 -0.00001 0.00000 -1.00151
D22 0.00010 0.00000 0.00000 -0.00002 -0.00002 0.00009
D23 -3.14151 0.00000 0.00000 -0.00001 -0.00001 -3.14152
D24 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14157
D25 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001
D26 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00020
D27 -3.14142 0.00000 0.00000 0.00001 0.00001 -3.14141
D28 -3.14136 0.00000 0.00000 -0.00001 -0.00001 -3.14138
D29 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020
D30 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000
D31 3.14148 0.00000 0.00000 0.00004 0.00004 3.14152
D32 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158
D33 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00005
Item Value Threshold Converged?
Maximum Force 0.004147 0.000450 NO
RMS Force 0.000568 0.000300 NO
Maximum Displacement 0.009283 0.001800 NO
RMS Displacement 0.001769 0.001200 NO
Predicted change in Energy=-2.585518D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.211971 -0.760192 -0.000179
2 6 0 -1.209715 0.761565 0.000218
3 6 0 0.124059 1.406528 -0.000084
4 6 0 1.276724 0.719413 -0.000090
5 6 0 1.274461 -0.727804 0.000097
6 6 0 0.119179 -1.409838 0.000052
7 1 0 -1.778788 -1.126408 0.900525
8 1 0 -1.775392 1.129580 -0.900494
9 1 0 0.113401 2.507662 -0.000247
10 1 0 2.253764 1.224986 -0.000252
11 1 0 0.104633 -2.510784 0.000129
12 1 0 -1.778230 -1.125972 -0.901413
13 1 0 -1.774698 1.129122 0.901558
14 1 0 2.248688 -1.239814 0.000261
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.521759 0.000000
3 C 2.545516 1.481530 0.000000
4 C 2.895312 2.486796 1.341925 0.000000
5 C 2.486643 2.896438 2.424623 1.447219 0.000000
6 C 1.481216 2.545771 2.816370 2.423556 1.341584
7 H 1.125461 2.167680 3.293583 3.681619 3.208113
8 H 2.167775 1.125480 2.120224 3.208485 3.682735
9 H 3.526398 2.190775 1.101186 2.133343 3.437485
10 H 3.994027 3.494345 2.137428 1.100096 2.184588
11 H 2.190438 3.526440 3.917360 3.436273 2.132490
12 H 1.125463 2.167704 3.293122 3.681110 3.207831
13 H 2.167787 1.125486 2.120186 3.208115 3.682143
14 H 3.493738 3.995757 3.393696 2.187073 1.100579
6 7 8 9 10
6 C 0.000000
7 H 2.119779 0.000000
8 H 3.293786 2.886721 0.000000
9 H 3.917505 4.195025 2.505414 0.000000
10 H 3.390981 4.754149 4.129605 2.495277 0.000000
11 H 1.101042 2.504892 4.194981 5.018454 4.309842
12 H 2.119760 1.801938 2.255553 4.194481 4.753532
13 H 3.293297 2.255534 1.802052 2.505702 4.129280
14 H 2.136286 4.128426 4.755903 4.313123 2.464806
11 12 13 14
11 H 0.000000
12 H 2.505126 0.000000
13 H 4.194446 2.887242 0.000000
14 H 2.492456 4.128202 4.755190 0.000000
Stoichiometry C6H8
Framework group C1[X(C6H8)]
Deg. of freedom 36
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 1.200588 0.771072 -0.000182
2 6 0 1.214189 -0.750626 0.000214
3 6 0 -0.112792 -1.409452 -0.000087
4 6 0 -1.272554 -0.734386 -0.000094
5 6 0 -1.285372 0.712776 0.000093
6 6 0 -0.137260 1.406812 0.000049
7 1 0 1.763558 1.143174 0.900522
8 1 0 1.783670 -1.112726 -0.900497
9 1 0 -0.090660 -2.510416 -0.000250
10 1 0 -2.244273 -1.250113 -0.000255
11 1 0 -0.134187 2.507849 0.000126
12 1 0 1.763005 1.142732 -0.901416
13 1 0 1.782971 -1.112276 0.901555
14 1 0 -2.264882 1.214607 0.000258
---------------------------------------------------------------------
Rotational constants (GHZ): 5.1461806 5.0147012 2.6261781
Standard basis: VSTO-6G (5D, 7F)
There are 32 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
32 basis functions, 192 primitive gaussians, 32 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 131.5931822285 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 32 RedAO= F NBF= 32
NBsUse= 32 1.00D-04 NBFU= 32
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=882881.
SCF Done: E(RAM1) = 0.279605258626E-01 A.U. after 9 cycles
Convg = 0.8549D-08 -V/T = 1.0014
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 -0.000406552 0.000178215 0.000000579
2 6 -0.000122693 -0.000116134 0.000000671
3 6 0.000001991 0.000233017 -0.000000423
4 6 0.000505678 0.000548939 -0.000000032
5 6 0.000675453 -0.000539468 -0.000000073
6 6 -0.000266853 -0.000602805 0.000000058
7 1 -0.000030577 0.000040812 0.000015500
8 1 -0.000000010 -0.000042068 0.000014937
9 1 -0.000019696 -0.000029663 0.000000439
10 1 -0.000029386 -0.000003518 -0.000000191
11 1 -0.000088782 -0.000126200 0.000001114
12 1 -0.000029692 0.000041113 -0.000016968
13 1 0.000000343 -0.000041863 -0.000015043
14 1 -0.000189223 0.000459625 -0.000000568
-------------------------------------------------------------------
Cartesian Forces: Max 0.000675453 RMS 0.000234087
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000868727 RMS 0.000167102
Search for a local minimum.
Step number 3 out of a maximum of 81
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 1 2 3
DE= -2.50D-05 DEPred=-2.59D-05 R= 9.66D-01
SS= 1.41D+00 RLast= 1.29D-02 DXNew= 5.0454D-01 3.8833D-02
Trust test= 9.66D-01 RLast= 1.29D-02 DXMaxT set to 3.00D-01
ITU= 1 1 0
Eigenvalues --- 0.00686 0.01458 0.01617 0.01798 0.02122
Eigenvalues --- 0.02129 0.02430 0.03678 0.03694 0.05547
Eigenvalues --- 0.05827 0.10026 0.10068 0.10157 0.12037
Eigenvalues --- 0.12598 0.16000 0.16001 0.16087 0.21457
Eigenvalues --- 0.22001 0.22054 0.29696 0.31009 0.31009
Eigenvalues --- 0.31009 0.31011 0.33200 0.33559 0.33590
Eigenvalues --- 0.33688 0.34307 0.37964 0.39092 0.54609
Eigenvalues --- 0.74757
En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2
RFO step: Lambda=-3.05986515D-06.
DidBck=F Rises=F RFO-DIIS coefs: 0.96675 0.03325
Iteration 1 RMS(Cart)= 0.00083013 RMS(Int)= 0.00000092
Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000004
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.87571 -0.00002 -0.00003 -0.00002 -0.00005 2.87566
R2 2.79909 0.00044 0.00003 0.00112 0.00115 2.80025
R3 2.12681 0.00001 0.00000 0.00004 0.00004 2.12686
R4 2.12682 0.00002 0.00000 0.00004 0.00004 2.12686
R5 2.79969 0.00028 0.00000 0.00067 0.00067 2.80036
R6 2.12685 -0.00003 0.00000 -0.00007 -0.00008 2.12677
R7 2.12686 -0.00003 0.00000 -0.00008 -0.00008 2.12678
R8 2.53587 0.00022 0.00001 0.00032 0.00033 2.53620
R9 2.08094 -0.00003 -0.00001 -0.00006 -0.00007 2.08087
R10 2.73485 0.00057 0.00001 0.00145 0.00146 2.73631
R11 2.07888 -0.00003 0.00000 -0.00006 -0.00006 2.07882
R12 2.53523 0.00087 0.00024 0.00055 0.00079 2.53602
R13 2.07979 -0.00038 0.00004 -0.00101 -0.00097 2.07882
R14 2.08067 0.00013 0.00001 0.00033 0.00034 2.08101
A1 2.02334 0.00001 -0.00003 0.00006 0.00003 2.02337
A2 1.90279 -0.00004 -0.00001 -0.00033 -0.00033 1.90246
A3 1.90282 -0.00004 -0.00001 -0.00033 -0.00034 1.90249
A4 1.88575 0.00003 0.00002 0.00027 0.00029 1.88604
A5 1.88572 0.00003 0.00002 0.00026 0.00028 1.88600
A6 1.85637 0.00001 0.00000 0.00008 0.00008 1.85645
A7 2.02269 0.00023 0.00001 0.00067 0.00069 2.02337
A8 1.90290 -0.00009 -0.00001 -0.00040 -0.00041 1.90249
A9 1.90291 -0.00009 -0.00001 -0.00039 -0.00040 1.90251
A10 1.88596 -0.00005 0.00000 0.00005 0.00005 1.88601
A11 1.88590 -0.00005 0.00000 0.00005 0.00005 1.88596
A12 1.85649 0.00004 0.00000 -0.00001 -0.00002 1.85647
A13 2.15363 0.00005 0.00004 -0.00014 -0.00010 2.15353
A14 2.01153 -0.00005 -0.00002 -0.00006 -0.00008 2.01145
A15 2.11803 0.00000 -0.00002 0.00020 0.00018 2.11821
A16 2.10679 -0.00015 0.00003 -0.00068 -0.00065 2.10613
A17 2.12653 0.00006 0.00000 0.00023 0.00023 2.12675
A18 2.04987 0.00008 -0.00003 0.00045 0.00043 2.05030
A19 2.10566 0.00005 -0.00012 0.00101 0.00089 2.10655
A20 2.05312 -0.00036 0.00027 -0.00347 -0.00320 2.04992
A21 2.12441 0.00031 -0.00015 0.00246 0.00231 2.12671
A22 2.15426 -0.00020 0.00006 -0.00091 -0.00085 2.15341
A23 2.01161 0.00001 -0.00006 0.00004 -0.00002 2.01159
A24 2.11731 0.00019 0.00000 0.00087 0.00087 2.11818
D1 0.00065 0.00000 0.00000 0.00003 0.00003 0.00069
D2 2.13226 0.00003 0.00001 0.00026 0.00026 2.13252
D3 -2.13089 -0.00003 -0.00001 -0.00020 -0.00021 -2.13109
D4 2.13236 0.00002 0.00000 0.00017 0.00017 2.13253
D5 -2.01922 0.00004 0.00001 0.00039 0.00040 -2.01882
D6 0.00082 -0.00001 0.00000 -0.00006 -0.00006 0.00075
D7 -2.13104 -0.00002 -0.00001 -0.00009 -0.00009 -2.13113
D8 0.00057 0.00001 0.00000 0.00013 0.00014 0.00070
D9 2.02061 -0.00004 -0.00001 -0.00032 -0.00033 2.02027
D10 -0.00043 0.00000 0.00000 -0.00005 -0.00004 -0.00047
D11 3.14122 0.00000 0.00000 -0.00004 -0.00004 3.14118
D12 -2.14114 0.00002 0.00001 0.00013 0.00014 -2.14100
D13 1.00051 0.00002 0.00001 0.00014 0.00015 1.00066
D14 2.14030 -0.00002 -0.00001 -0.00024 -0.00024 2.14006
D15 -1.00123 -0.00002 -0.00001 -0.00023 -0.00024 -1.00147
D16 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052
D17 3.14114 0.00000 0.00000 0.00000 0.00000 3.14114
D18 -2.14108 0.00000 0.00000 0.00002 0.00002 -2.14107
D19 1.00057 0.00000 0.00000 0.00002 0.00002 1.00059
D20 2.14002 0.00000 0.00000 -0.00001 -0.00001 2.14000
D21 -1.00151 0.00000 0.00000 -0.00001 -0.00001 -1.00153
D22 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00007
D23 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14153
D24 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159
D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000
D26 0.00020 0.00000 0.00000 0.00001 0.00001 0.00020
D27 -3.14141 0.00000 0.00000 0.00001 0.00001 -3.14140
D28 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138
D29 0.00020 0.00000 0.00000 0.00000 0.00000 0.00020
D30 0.00000 0.00000 0.00000 0.00003 0.00003 0.00002
D31 3.14152 0.00000 0.00000 0.00002 0.00002 3.14155
D32 -3.14158 0.00000 0.00000 0.00002 0.00002 -3.14156
D33 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00004
Item Value Threshold Converged?
Maximum Force 0.000869 0.000450 NO
RMS Force 0.000167 0.000300 YES
Maximum Displacement 0.004498 0.001800 NO
RMS Displacement 0.000830 0.001200 YES
Predicted change in Energy=-2.707412D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.212416 -0.760394 -0.000186
2 6 0 -1.209474 0.761336 0.000226
3 6 0 0.124470 1.406767 -0.000084
4 6 0 1.277377 0.719717 -0.000104
5 6 0 1.274361 -0.728272 0.000094
6 6 0 0.118971 -1.410947 0.000068
7 1 0 -1.779620 -1.126016 0.900543
8 1 0 -1.775262 1.129167 -0.900441
9 1 0 0.113468 2.507863 -0.000236
10 1 0 2.254434 1.225184 -0.000277
11 1 0 0.103872 -2.512064 0.000173
12 1 0 -1.779011 -1.125560 -0.901486
13 1 0 -1.774554 1.128697 0.901534
14 1 0 2.249499 -1.237434 0.000256
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.521733 0.000000
3 C 2.546340 1.481886 0.000000
4 C 2.896515 2.487199 1.342100 0.000000
5 C 2.486985 2.896268 2.425003 1.447993 0.000000
6 C 1.481827 2.546287 2.817719 2.425208 1.342003
7 H 1.125484 2.167426 3.294188 3.682816 3.208709
8 H 2.167416 1.125440 2.120539 3.208872 3.682559
9 H 3.526963 2.191011 1.101151 2.133576 3.438058
10 H 3.995193 3.494827 2.137690 1.100063 2.185528
11 H 2.191110 3.527042 3.918885 3.438245 2.133532
12 H 1.125486 2.167448 3.293697 3.682261 3.208390
13 H 2.167432 1.125445 2.120502 3.208505 3.681958
14 H 3.494628 3.994944 3.392278 2.185284 1.100064
6 7 8 9 10
6 C 0.000000
7 H 2.120540 0.000000
8 H 3.294118 2.886072 0.000000
9 H 3.918813 4.195267 2.505688 0.000000
10 H 3.392550 4.755336 4.130129 2.495797 0.000000
11 H 1.101221 2.505861 4.195332 5.019936 4.311838
12 H 2.120514 1.802030 2.254730 4.194697 4.754667
13 H 3.293611 2.254720 1.801975 2.505976 4.129809
14 H 2.137582 4.129980 4.755077 4.311598 2.462623
11 12 13 14
11 H 0.000000
12 H 2.506119 0.000000
13 H 4.194769 2.886620 0.000000
14 H 2.495676 4.129715 4.754355 0.000000
Stoichiometry C6H8
Framework group C1[X(C6H8)]
Deg. of freedom 36
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 1.208493 0.759466 -0.000189
2 6 0 1.206698 -0.762266 0.000222
3 6 0 -0.126759 -1.408702 -0.000087
4 6 0 -1.280184 -0.722522 -0.000108
5 6 0 -1.278259 0.725470 0.000091
6 6 0 -0.123384 1.409015 0.000064
7 1 0 1.775422 1.125516 0.900540
8 1 0 1.772763 -1.129670 -0.900444
9 1 0 -0.114927 -2.509789 -0.000240
10 1 0 -2.256860 -1.228725 -0.000280
11 1 0 -0.109115 2.510144 0.000169
12 1 0 1.774812 1.125059 -0.901490
13 1 0 1.772055 -1.129201 0.901531
14 1 0 -2.253781 1.233897 0.000252
---------------------------------------------------------------------
Rotational constants (GHZ): 5.1431792 5.0130035 2.6249316
Standard basis: VSTO-6G (5D, 7F)
There are 32 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
32 basis functions, 192 primitive gaussians, 32 cartesian basis functions
16 alpha electrons 16 beta electrons
nuclear repulsion energy 131.5779020424 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 32 RedAO= F NBF= 32
NBsUse= 32 1.00D-04 NBFU= 32
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=882881.
SCF Done: E(RAM1) = 0.279580453322E-01 A.U. after 10 cycles
Convg = 0.4653D-08 -V/T = 1.0014
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 0.000025885 0.000013446 0.000000325
2 6 0.000105876 -0.000019335 0.000000433
3 6 0.000000845 -0.000100131 -0.000000285
4 6 -0.000115529 0.000014610 0.000000301
5 6 0.000097663 0.000027068 -0.000000387
6 6 -0.000063819 0.000029434 0.000000009
7 1 0.000028311 0.000001040 -0.000014640
8 1 0.000016316 0.000005073 -0.000006391
9 1 -0.000022552 -0.000030632 0.000000115
10 1 -0.000049318 -0.000061324 -0.000000213
11 1 -0.000030615 0.000077357 0.000000764
12 1 0.000029108 0.000001235 0.000013566
13 1 0.000016870 0.000005075 0.000006564
14 1 -0.000039042 0.000037085 -0.000000160
-------------------------------------------------------------------
Cartesian Forces: Max 0.000115529 RMS 0.000041240
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000151282 RMS 0.000037321
Search for a local minimum.
Step number 4 out of a maximum of 81
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4
DE= -2.48D-06 DEPred=-2.71D-06 R= 9.16D-01
SS= 1.41D+00 RLast= 5.11D-03 DXNew= 5.0454D-01 1.5320D-02
Trust test= 9.16D-01 RLast= 5.11D-03 DXMaxT set to 3.00D-01
ITU= 1 1 1 0
Eigenvalues --- 0.00686 0.01457 0.01617 0.01798 0.02124
Eigenvalues --- 0.02129 0.02430 0.03677 0.03692 0.05547
Eigenvalues --- 0.05840 0.10031 0.10140 0.10160 0.11117
Eigenvalues --- 0.12600 0.16000 0.16034 0.16110 0.21945
Eigenvalues --- 0.22049 0.22149 0.29745 0.31003 0.31009
Eigenvalues --- 0.31009 0.31027 0.33132 0.33544 0.33607
Eigenvalues --- 0.33641 0.35025 0.38012 0.41559 0.55345
Eigenvalues --- 0.76280
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2
RFO step: Lambda=-1.59077603D-07.
DidBck=F Rises=F RFO-DIIS coefs: 0.92320 0.07760 -0.00080
Iteration 1 RMS(Cart)= 0.00018414 RMS(Int)= 0.00000001
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.87566 -0.00008 0.00000 -0.00026 -0.00025 2.87541
R2 2.80025 -0.00011 -0.00009 -0.00014 -0.00023 2.80002
R3 2.12686 -0.00003 0.00000 -0.00007 -0.00008 2.12678
R4 2.12686 -0.00003 0.00000 -0.00007 -0.00007 2.12679
R5 2.80036 -0.00015 -0.00005 -0.00033 -0.00038 2.79998
R6 2.12677 0.00000 0.00001 -0.00001 -0.00001 2.12677
R7 2.12678 0.00000 0.00001 -0.00001 -0.00001 2.12678
R8 2.53620 -0.00012 -0.00003 -0.00017 -0.00019 2.53601
R9 2.08087 -0.00003 0.00001 -0.00009 -0.00009 2.08079
R10 2.73631 -0.00010 -0.00011 -0.00007 -0.00019 2.73612
R11 2.07882 -0.00007 0.00000 -0.00020 -0.00020 2.07862
R12 2.53602 -0.00002 -0.00007 0.00011 0.00004 2.53606
R13 2.07882 -0.00005 0.00007 -0.00025 -0.00017 2.07865
R14 2.08101 -0.00008 -0.00003 -0.00017 -0.00019 2.08081
A1 2.02337 -0.00001 0.00000 -0.00002 -0.00003 2.02335
A2 1.90246 0.00001 0.00003 0.00004 0.00006 1.90252
A3 1.90249 0.00001 0.00003 0.00004 0.00006 1.90255
A4 1.88604 -0.00001 -0.00002 -0.00008 -0.00010 1.88594
A5 1.88600 -0.00001 -0.00002 -0.00008 -0.00010 1.88589
A6 1.85645 0.00000 -0.00001 0.00012 0.00012 1.85657
A7 2.02337 0.00000 -0.00005 0.00008 0.00003 2.02340
A8 1.90249 0.00001 0.00003 0.00001 0.00004 1.90253
A9 1.90251 0.00001 0.00003 0.00001 0.00004 1.90255
A10 1.88601 -0.00001 0.00000 -0.00011 -0.00011 1.88590
A11 1.88596 -0.00001 0.00000 -0.00011 -0.00011 1.88584
A12 1.85647 0.00001 0.00000 0.00012 0.00012 1.85659
A13 2.15353 0.00001 0.00001 0.00002 0.00003 2.15356
A14 2.01145 -0.00003 0.00001 -0.00016 -0.00016 2.01129
A15 2.11821 0.00002 -0.00001 0.00014 0.00013 2.11833
A16 2.10613 0.00003 0.00005 0.00004 0.00009 2.10622
A17 2.12675 0.00002 -0.00002 0.00016 0.00014 2.12690
A18 2.05030 -0.00005 -0.00003 -0.00020 -0.00023 2.05007
A19 2.10655 -0.00005 -0.00007 -0.00013 -0.00020 2.10635
A20 2.04992 0.00001 0.00024 -0.00032 -0.00008 2.04984
A21 2.12671 0.00004 -0.00017 0.00045 0.00028 2.12699
A22 2.15341 0.00002 0.00006 0.00002 0.00008 2.15349
A23 2.01159 -0.00004 0.00000 -0.00026 -0.00025 2.01134
A24 2.11818 0.00002 -0.00007 0.00024 0.00017 2.11835
D1 0.00069 0.00000 0.00000 0.00003 0.00003 0.00072
D2 2.13252 -0.00001 -0.00002 -0.00005 -0.00007 2.13246
D3 -2.13109 0.00001 0.00002 0.00011 0.00013 -2.13097
D4 2.13253 -0.00001 -0.00001 -0.00005 -0.00007 2.13246
D5 -2.01882 -0.00002 -0.00003 -0.00013 -0.00017 -2.01898
D6 0.00075 0.00000 0.00000 0.00002 0.00003 0.00078
D7 -2.13113 0.00001 0.00001 0.00013 0.00014 -2.13099
D8 0.00070 0.00000 -0.00001 0.00005 0.00004 0.00074
D9 2.02027 0.00002 0.00003 0.00021 0.00023 2.02051
D10 -0.00047 0.00000 0.00000 -0.00004 -0.00003 -0.00051
D11 3.14118 0.00000 0.00000 -0.00003 -0.00003 3.14116
D12 -2.14100 0.00000 -0.00001 -0.00001 -0.00002 -2.14101
D13 1.00066 0.00000 -0.00001 0.00000 -0.00002 1.00065
D14 2.14006 0.00000 0.00002 -0.00007 -0.00005 2.14000
D15 -1.00147 0.00000 0.00002 -0.00007 -0.00005 -1.00152
D16 -0.00052 0.00000 0.00000 -0.00001 -0.00001 -0.00053
D17 3.14114 0.00000 0.00000 -0.00001 -0.00001 3.14113
D18 -2.14107 0.00000 0.00000 0.00000 0.00000 -2.14106
D19 1.00059 0.00000 0.00000 0.00001 0.00001 1.00060
D20 2.14000 0.00000 0.00000 -0.00003 -0.00002 2.13998
D21 -1.00153 0.00000 0.00000 -0.00002 -0.00002 -1.00155
D22 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006
D23 -3.14153 0.00000 0.00000 0.00000 0.00000 -3.14153
D24 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159
D25 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001
D26 0.00020 0.00000 0.00000 0.00001 0.00001 0.00021
D27 -3.14140 0.00000 0.00000 0.00001 0.00001 -3.14139
D28 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138
D29 0.00020 0.00000 0.00000 0.00001 0.00001 0.00021
D30 0.00002 0.00000 0.00000 0.00001 0.00001 0.00003
D31 3.14155 0.00000 0.00000 0.00001 0.00001 3.14155
D32 -3.14156 0.00000 0.00000 0.00001 0.00001 -3.14155
D33 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003
Item Value Threshold Converged?
Maximum Force 0.000151 0.000450 YES
RMS Force 0.000037 0.000300 YES
Maximum Displacement 0.000628 0.001800 YES
RMS Displacement 0.000184 0.001200 YES
Predicted change in Energy=-1.353767D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5217 -DE/DX = -0.0001 !
! R2 R(1,6) 1.4818 -DE/DX = -0.0001 !
! R3 R(1,7) 1.1255 -DE/DX = 0.0 !
! R4 R(1,12) 1.1255 -DE/DX = 0.0 !
! R5 R(2,3) 1.4819 -DE/DX = -0.0002 !
! R6 R(2,8) 1.1254 -DE/DX = 0.0 !
! R7 R(2,13) 1.1254 -DE/DX = 0.0 !
! R8 R(3,4) 1.3421 -DE/DX = -0.0001 !
! R9 R(3,9) 1.1012 -DE/DX = 0.0 !
! R10 R(4,5) 1.448 -DE/DX = -0.0001 !
! R11 R(4,10) 1.1001 -DE/DX = -0.0001 !
! R12 R(5,6) 1.342 -DE/DX = 0.0 !
! R13 R(5,14) 1.1001 -DE/DX = -0.0001 !
! R14 R(6,11) 1.1012 -DE/DX = -0.0001 !
! A1 A(2,1,6) 115.9307 -DE/DX = 0.0 !
! A2 A(2,1,7) 109.0029 -DE/DX = 0.0 !
! A3 A(2,1,12) 109.0044 -DE/DX = 0.0 !
! A4 A(6,1,7) 108.0619 -DE/DX = 0.0 !
! A5 A(6,1,12) 108.0598 -DE/DX = 0.0 !
! A6 A(7,1,12) 106.3667 -DE/DX = 0.0 !
! A7 A(1,2,3) 115.9308 -DE/DX = 0.0 !
! A8 A(1,2,8) 109.0046 -DE/DX = 0.0 !
! A9 A(1,2,13) 109.0055 -DE/DX = 0.0 !
! A10 A(3,2,8) 108.0603 -DE/DX = 0.0 !
! A11 A(3,2,13) 108.0573 -DE/DX = 0.0 !
! A12 A(8,2,13) 106.3678 -DE/DX = 0.0 !
! A13 A(2,3,4) 123.388 -DE/DX = 0.0 !
! A14 A(2,3,9) 115.2476 -DE/DX = 0.0 !
! A15 A(4,3,9) 121.3643 -DE/DX = 0.0 !
! A16 A(3,4,5) 120.6725 -DE/DX = 0.0 !
! A17 A(3,4,10) 121.854 -DE/DX = 0.0 !
! A18 A(5,4,10) 117.4735 -DE/DX = 0.0 !
! A19 A(4,5,6) 120.6965 -DE/DX = -0.0001 !
! A20 A(4,5,14) 117.4517 -DE/DX = 0.0 !
! A21 A(6,5,14) 121.8518 -DE/DX = 0.0 !
! A22 A(1,6,5) 123.3814 -DE/DX = 0.0 !
! A23 A(1,6,11) 115.2558 -DE/DX = 0.0 !
! A24 A(5,6,11) 121.3628 -DE/DX = 0.0 !
! D1 D(6,1,2,3) 0.0393 -DE/DX = 0.0 !
! D2 D(6,1,2,8) 122.1845 -DE/DX = 0.0 !
! D3 D(6,1,2,13) -122.1026 -DE/DX = 0.0 !
! D4 D(7,1,2,3) 122.1851 -DE/DX = 0.0 !
! D5 D(7,1,2,8) -115.6697 -DE/DX = 0.0 !
! D6 D(7,1,2,13) 0.0432 -DE/DX = 0.0 !
! D7 D(12,1,2,3) -122.1049 -DE/DX = 0.0 !
! D8 D(12,1,2,8) 0.0403 -DE/DX = 0.0 !
! D9 D(12,1,2,13) 115.7531 -DE/DX = 0.0 !
! D10 D(2,1,6,5) -0.0271 -DE/DX = 0.0 !
! D11 D(2,1,6,11) 179.9766 -DE/DX = 0.0 !
! D12 D(7,1,6,5) -122.6701 -DE/DX = 0.0 !
! D13 D(7,1,6,11) 57.3336 -DE/DX = 0.0 !
! D14 D(12,1,6,5) 122.6162 -DE/DX = 0.0 !
! D15 D(12,1,6,11) -57.3801 -DE/DX = 0.0 !
! D16 D(1,2,3,4) -0.0299 -DE/DX = 0.0 !
! D17 D(1,2,3,9) 179.9738 -DE/DX = 0.0 !
! D18 D(8,2,3,4) -122.674 -DE/DX = 0.0 !
! D19 D(8,2,3,9) 57.3297 -DE/DX = 0.0 !
! D20 D(13,2,3,4) 122.613 -DE/DX = 0.0 !
! D21 D(13,2,3,9) -57.3832 -DE/DX = 0.0 !
! D22 D(2,3,4,5) 0.0041 -DE/DX = 0.0 !
! D23 D(2,3,4,10) -179.9963 -DE/DX = 0.0 !
! D24 D(9,3,4,5) 180.0002 -DE/DX = 0.0 !
! D25 D(9,3,4,10) -0.0002 -DE/DX = 0.0 !
! D26 D(3,4,5,6) 0.0116 -DE/DX = 0.0 !
! D27 D(3,4,5,14) -179.9889 -DE/DX = 0.0 !
! D28 D(10,4,5,6) -179.988 -DE/DX = 0.0 !
! D29 D(10,4,5,14) 0.0114 -DE/DX = 0.0 !
! D30 D(4,5,6,1) 0.0012 -DE/DX = 0.0 !
! D31 D(4,5,6,11) 179.9973 -DE/DX = 0.0 !
! D32 D(14,5,6,1) -179.9982 -DE/DX = 0.0 !
! D33 D(14,5,6,11) -0.0021 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.212416 -0.760394 -0.000186
2 6 0 -1.209474 0.761336 0.000226
3 6 0 0.124470 1.406767 -0.000084
4 6 0 1.277377 0.719717 -0.000104
5 6 0 1.274361 -0.728272 0.000094
6 6 0 0.118971 -1.410947 0.000068
7 1 0 -1.779620 -1.126016 0.900543
8 1 0 -1.775262 1.129167 -0.900441
9 1 0 0.113468 2.507863 -0.000236
10 1 0 2.254434 1.225184 -0.000277
11 1 0 0.103872 -2.512064 0.000173
12 1 0 -1.779011 -1.125560 -0.901486
13 1 0 -1.774554 1.128697 0.901534
14 1 0 2.249499 -1.237434 0.000256
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.521733 0.000000
3 C 2.546340 1.481886 0.000000
4 C 2.896515 2.487199 1.342100 0.000000
5 C 2.486985 2.896268 2.425003 1.447993 0.000000
6 C 1.481827 2.546287 2.817719 2.425208 1.342003
7 H 1.125484 2.167426 3.294188 3.682816 3.208709
8 H 2.167416 1.125440 2.120539 3.208872 3.682559
9 H 3.526963 2.191011 1.101151 2.133576 3.438058
10 H 3.995193 3.494827 2.137690 1.100063 2.185528
11 H 2.191110 3.527042 3.918885 3.438245 2.133532
12 H 1.125486 2.167448 3.293697 3.682261 3.208390
13 H 2.167432 1.125445 2.120502 3.208505 3.681958
14 H 3.494628 3.994944 3.392278 2.185284 1.100064
6 7 8 9 10
6 C 0.000000
7 H 2.120540 0.000000
8 H 3.294118 2.886072 0.000000
9 H 3.918813 4.195267 2.505688 0.000000
10 H 3.392550 4.755336 4.130129 2.495797 0.000000
11 H 1.101221 2.505861 4.195332 5.019936 4.311838
12 H 2.120514 1.802030 2.254730 4.194697 4.754667
13 H 3.293611 2.254720 1.801975 2.505976 4.129809
14 H 2.137582 4.129980 4.755077 4.311598 2.462623
11 12 13 14
11 H 0.000000
12 H 2.506119 0.000000
13 H 4.194769 2.886620 0.000000
14 H 2.495676 4.129715 4.754355 0.000000
Stoichiometry C6H8
Framework group C1[X(C6H8)]
Deg. of freedom 36
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 1.208493 0.759466 -0.000189
2 6 0 1.206698 -0.762266 0.000222
3 6 0 -0.126759 -1.408702 -0.000087
4 6 0 -1.280184 -0.722522 -0.000108
5 6 0 -1.278259 0.725470 0.000091
6 6 0 -0.123384 1.409015 0.000064
7 1 0 1.775422 1.125516 0.900540
8 1 0 1.772763 -1.129670 -0.900444
9 1 0 -0.114927 -2.509789 -0.000240
10 1 0 -2.256860 -1.228725 -0.000280
11 1 0 -0.109115 2.510144 0.000169
12 1 0 1.774812 1.125059 -0.901490
13 1 0 1.772055 -1.129201 0.901531
14 1 0 -2.253781 1.233897 0.000252
---------------------------------------------------------------------
Rotational constants (GHZ): 5.1431792 5.0130035 2.6249316
**********************************************************************
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -1.41818 -1.15921 -1.15909 -0.87921 -0.83143
Alpha occ. eigenvalues -- -0.63813 -0.60793 -0.57505 -0.55088 -0.51307
Alpha occ. eigenvalues -- -0.49030 -0.45797 -0.43044 -0.42035 -0.41931
Alpha occ. eigenvalues -- -0.32075
Alpha virt. eigenvalues -- 0.01694 0.08305 0.14068 0.14200 0.14626
Alpha virt. eigenvalues -- 0.15704 0.16135 0.16393 0.17316 0.17705
Alpha virt. eigenvalues -- 0.18065 0.19097 0.19314 0.21424 0.21477
Alpha virt. eigenvalues -- 0.22622
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.127738 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 4.127732 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 4.154042 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 4.139226 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 4.139219 0.000000
6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154029
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.913864 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.913862 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.878261 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.873007 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.878235 0.000000
12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913862
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 14
1 C 0.000000 0.000000
2 C 0.000000 0.000000
3 C 0.000000 0.000000
4 C 0.000000 0.000000
5 C 0.000000 0.000000
6 C 0.000000 0.000000
7 H 0.000000 0.000000
8 H 0.000000 0.000000
9 H 0.000000 0.000000
10 H 0.000000 0.000000
11 H 0.000000 0.000000
12 H 0.000000 0.000000
13 H 0.913860 0.000000
14 H 0.000000 0.873065
Mulliken atomic charges:
1
1 C -0.127738
2 C -0.127732
3 C -0.154042
4 C -0.139226
5 C -0.139219
6 C -0.154029
7 H 0.086136
8 H 0.086138
9 H 0.121739
10 H 0.126993
11 H 0.121765
12 H 0.086138
13 H 0.086140
14 H 0.126935
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.044536
2 C 0.044547
3 C -0.032303
4 C -0.012232
5 C -0.012284
6 C -0.032264
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.4555 Y= -0.0006 Z= 0.0000 Tot= 0.4555
N-N= 1.315779020424D+02 E-N=-2.211728504714D+02 KE=-2.018441868981D+01
1\1\GINC-CX1-29-9-1\FOpt\RAM1\ZDO\C6H8\SCAN-USER-1\13-Mar-2013\0\\# op
t am1 geom=connectivity\\Optimization 1\\0,1\C,-1.2124157887,-0.760393
6429,-0.0001855433\C,-1.2094740015,0.7613359964,0.0002259182\C,0.12446
99445,1.40676656,-0.0000836747\C,1.2773771172,0.7197174454,-0.00010403
9\C,1.2743613011,-0.7282719487,0.0000944024\C,0.1189707691,-1.41094693
03,0.0000680012\H,-1.7796203232,-1.1260161731,0.9005433526\H,-1.775261
5829,1.1291668589,-0.9004408856\H,0.1134680837,2.5078625665,-0.0002359
918\H,2.2544343704,1.2251842566,-0.0002765199\H,0.1038720133,-2.512064
3557,0.0001728244\H,-1.7790107701,-1.1255595623,-0.9014863246\H,-1.774
5544098,1.1286974555,0.9015342619\H,2.2494993369,-1.2374342063,0.00025
58182\\Version=EM64L-G09RevC.01\State=1-A\HF=0.027958\RMSD=4.653e-09\R
MSF=4.124e-05\Dipole=-0.1791884,0.00039,0.0000022\PG=C01 [X(C6H8)]\\@
HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 8.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 13 14:06:37 2013.