Rep:Mod:iijjjimjkioopp
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/26371/Gau-14108.inp -scrdir=/home/scan-user-1/run/26371/
Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 14109.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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
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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
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it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision A.02,
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, 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, 2009.
******************************************
Gaussian 09: EM64L-G09RevA.02 11-Jun-2009
18-Mar-2010
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3660465.cx1/rwf
--------------------------------------
# opt b3lyp/6-31g(d) geom=connectivity
--------------------------------------
1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=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;
----------------------------------
hexadiene structure 3 optimization
----------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 B1
C 2 B2 1 A1
C 3 B3 2 A2 1 D1 0
C 4 B4 3 A3 2 D2 0
C 5 B5 4 A4 3 D3 0
H 1 B6 2 A5 3 D4 0
H 1 B7 2 A6 3 D5 0
H 2 B8 1 A7 3 D6 0
H 3 B9 2 A8 1 D7 0
H 3 B10 2 A9 1 D8 0
H 4 B11 3 A10 2 D9 0
H 4 B12 3 A11 2 D10 0
H 5 B13 4 A12 3 D11 0
H 6 B14 5 A13 4 D12 0
H 6 B15 5 A14 4 D13 0
Variables:
B1 1.31615
B2 1.50886
B3 1.55305
B4 1.50886
B5 1.31615
B6 1.07465
B7 1.07338
B8 1.07694
B9 1.08555
B10 1.08474
B11 1.08474
B12 1.08555
B13 1.07694
B14 1.07338
B15 1.07465
A1 124.81499
A2 111.34556
A3 111.34477
A4 124.81481
A5 121.82303
A6 121.86725
A7 119.67676
A8 109.97707
A9 109.97427
A10 109.39523
A11 108.33882
A12 115.49973
A13 121.86681
A14 121.82336
D1 -114.68416
D2 -180.
D3 114.69447
D4 -1.08454
D5 179.08518
D6 -178.9112
D7 125.21458
D8 6.74182
D9 -58.23485
D10 58.93788
D11 -64.2758
D12 -179.11596
D13 1.09121
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3162 estimate D2E/DX2 !
! R2 R(1,7) 1.0747 estimate D2E/DX2 !
! R3 R(1,8) 1.0734 estimate D2E/DX2 !
! R4 R(2,3) 1.5089 estimate D2E/DX2 !
! R5 R(2,9) 1.0769 estimate D2E/DX2 !
! R6 R(3,4) 1.553 estimate D2E/DX2 !
! R7 R(3,10) 1.0855 estimate D2E/DX2 !
! R8 R(3,11) 1.0847 estimate D2E/DX2 !
! R9 R(4,5) 1.5089 estimate D2E/DX2 !
! R10 R(4,12) 1.0847 estimate D2E/DX2 !
! R11 R(4,13) 1.0855 estimate D2E/DX2 !
! R12 R(5,6) 1.3162 estimate D2E/DX2 !
! R13 R(5,14) 1.0769 estimate D2E/DX2 !
! R14 R(6,15) 1.0734 estimate D2E/DX2 !
! R15 R(6,16) 1.0747 estimate D2E/DX2 !
! A1 A(2,1,7) 121.823 estimate D2E/DX2 !
! A2 A(2,1,8) 121.8673 estimate D2E/DX2 !
! A3 A(7,1,8) 116.3095 estimate D2E/DX2 !
! A4 A(1,2,3) 124.815 estimate D2E/DX2 !
! A5 A(1,2,9) 119.6768 estimate D2E/DX2 !
! A6 A(3,2,9) 115.5001 estimate D2E/DX2 !
! A7 A(2,3,4) 111.3456 estimate D2E/DX2 !
! A8 A(2,3,10) 109.9771 estimate D2E/DX2 !
! A9 A(2,3,11) 109.9743 estimate D2E/DX2 !
! A10 A(4,3,10) 108.3405 estimate D2E/DX2 !
! A11 A(4,3,11) 109.395 estimate D2E/DX2 !
! A12 A(10,3,11) 107.7219 estimate D2E/DX2 !
! A13 A(3,4,5) 111.3448 estimate D2E/DX2 !
! A14 A(3,4,12) 109.3952 estimate D2E/DX2 !
! A15 A(3,4,13) 108.3388 estimate D2E/DX2 !
! A16 A(5,4,12) 109.9763 estimate D2E/DX2 !
! A17 A(5,4,13) 109.9773 estimate D2E/DX2 !
! A18 A(12,4,13) 107.7218 estimate D2E/DX2 !
! A19 A(4,5,6) 124.8148 estimate D2E/DX2 !
! A20 A(4,5,14) 115.4997 estimate D2E/DX2 !
! A21 A(6,5,14) 119.6776 estimate D2E/DX2 !
! A22 A(5,6,15) 121.8668 estimate D2E/DX2 !
! A23 A(5,6,16) 121.8234 estimate D2E/DX2 !
! A24 A(15,6,16) 116.3095 estimate D2E/DX2 !
! D1 D(7,1,2,3) -1.0845 estimate D2E/DX2 !
! D2 D(7,1,2,9) -179.9957 estimate D2E/DX2 !
! D3 D(8,1,2,3) 179.0852 estimate D2E/DX2 !
! D4 D(8,1,2,9) 0.174 estimate D2E/DX2 !
! D5 D(1,2,3,4) -114.6842 estimate D2E/DX2 !
! D6 D(1,2,3,10) 125.2146 estimate D2E/DX2 !
! D7 D(1,2,3,11) 6.7418 estimate D2E/DX2 !
! D8 D(9,2,3,4) 64.2678 estimate D2E/DX2 !
! D9 D(9,2,3,10) -55.8335 estimate D2E/DX2 !
! D10 D(9,2,3,11) -174.3063 estimate D2E/DX2 !
! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 !
! D12 D(2,3,4,12) -58.2349 estimate D2E/DX2 !
! D13 D(2,3,4,13) 58.9379 estimate D2E/DX2 !
! D14 D(10,3,4,5) -58.9366 estimate D2E/DX2 !
! D15 D(10,3,4,12) 62.8286 estimate D2E/DX2 !
! D16 D(10,3,4,13) -179.9987 estimate D2E/DX2 !
! D17 D(11,3,4,5) 58.2371 estimate D2E/DX2 !
! D18 D(11,3,4,12) -179.9978 estimate D2E/DX2 !
! D19 D(11,3,4,13) -62.825 estimate D2E/DX2 !
! D20 D(3,4,5,6) 114.6945 estimate D2E/DX2 !
! D21 D(3,4,5,14) -64.2758 estimate D2E/DX2 !
! D22 D(12,4,5,6) -6.7327 estimate D2E/DX2 !
! D23 D(12,4,5,14) 174.297 estimate D2E/DX2 !
! D24 D(13,4,5,6) -125.2067 estimate D2E/DX2 !
! D25 D(13,4,5,14) 55.823 estimate D2E/DX2 !
! D26 D(4,5,6,15) -179.116 estimate D2E/DX2 !
! D27 D(4,5,6,16) 1.0912 estimate D2E/DX2 !
! D28 D(14,5,6,15) -0.1857 estimate D2E/DX2 !
! D29 D(14,5,6,16) -179.9786 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 78 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.316151
3 6 0 1.238775 0.000000 2.177603
4 6 0 1.357993 -1.314334 2.996301
5 6 0 2.596769 -1.314315 3.857743
6 6 0 2.596773 -1.314500 5.173893
7 1 0 0.912948 0.017283 -0.566661
8 1 0 -0.911474 -0.014554 -0.566692
9 1 0 -0.935509 -0.017780 1.849349
10 1 0 1.207380 0.833525 2.872342
11 1 0 2.121024 0.119684 1.557945
12 1 0 0.475726 -1.434042 3.615934
13 1 0 1.389410 -2.147839 2.301536
14 1 0 3.532276 -1.296666 3.324530
15 1 0 3.508259 -1.300412 5.740578
16 1 0 1.683834 -1.332072 5.740559
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.316151 0.000000
3 C 2.505298 1.508861 0.000000
4 C 3.542519 2.528740 1.553046 0.000000
5 C 4.832475 3.863978 2.528724 1.508857 0.000000
6 C 5.936355 4.832527 3.542573 2.505291 1.316150
7 H 1.074652 2.092547 2.763593 3.829617 4.917699
8 H 1.073376 2.091912 3.486394 4.419823 5.794202
9 H 2.072579 1.076937 2.198994 2.873448 4.265166
10 H 3.225349 2.138752 1.085547 2.156699 2.741284
11 H 2.634437 2.138113 1.084741 2.169675 2.751683
12 H 3.918899 2.751689 2.169681 1.084745 2.138138
13 H 3.441038 2.741287 2.156678 1.085548 2.138751
14 H 5.021037 4.265197 2.873488 2.198989 1.076940
15 H 6.852240 5.794351 4.420002 3.486386 2.091907
16 H 6.128926 4.917835 3.829772 2.763592 2.092550
6 7 8 9 10
6 C 0.000000
7 H 6.128856 0.000000
8 H 6.852151 1.824699 0.000000
9 H 5.021064 3.042224 2.416163 0.000000
10 H 3.441157 3.546785 4.127437 2.522539 0.000000
11 H 3.918967 2.446198 3.705151 3.073467 1.752699
12 H 2.634458 4.448776 4.629647 2.667996 2.496018
13 H 3.225308 3.625097 4.251083 3.185416 3.040968
14 H 2.072590 4.871213 6.044199 4.875737 3.185487
15 H 1.073376 6.946454 7.808273 6.044326 4.251413
16 H 1.074652 6.495849 6.946431 4.871328 3.625395
11 12 13 14 15
11 H 0.000000
12 H 3.058821 0.000000
13 H 2.495966 1.752703 0.000000
14 H 2.668052 3.073482 2.522476 0.000000
15 H 4.629850 3.705162 4.127306 2.416170 0.000000
16 H 4.448932 2.446213 3.546694 3.042234 1.824699
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 2.956461 -0.218776 -0.146646
2 6 0 1.870265 0.453966 0.169346
3 6 0 0.544023 -0.170182 0.527372
4 6 0 -0.544005 0.170188 -0.527283
5 6 0 -1.870235 -0.453967 -0.169240
6 6 0 -2.956481 0.218776 0.146573
7 1 0 2.975297 -1.293234 -0.154617
8 1 0 3.872962 0.275058 -0.407971
9 1 0 1.890118 1.530715 0.166051
10 1 0 0.210226 0.196471 1.493062
11 1 0 0.649359 -1.247245 0.601546
12 1 0 -0.649318 1.247255 -0.601489
13 1 0 -0.210192 -0.196497 -1.492957
14 1 0 -1.890110 -1.530719 -0.166075
15 1 0 -3.873107 -0.275064 0.407449
16 1 0 -2.975403 1.293233 0.154268
---------------------------------------------------------------------
Rotational constants (GHZ): 15.9067655 1.3637481 1.3465298
Standard basis: 6-31G(d) (6D, 7F)
There are 110 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
110 basis functions, 208 primitive gaussians, 110 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.0910898601 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 110 RedAO= T NBF= 110
NBsUse= 110 1.00D-06 NBFU= 110
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 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) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (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=19759229.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -234.609548003 A.U. after 13 cycles
Convg = 0.2496D-08 -V/T = 2.0091
**********************************************************************
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) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (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 -- -10.18344 -10.18326 -10.18231 -10.18231 -10.17030
Alpha occ. eigenvalues -- -10.17029 -0.81015 -0.77125 -0.71178 -0.63160
Alpha occ. eigenvalues -- -0.55833 -0.54966 -0.47881 -0.46003 -0.44103
Alpha occ. eigenvalues -- -0.40209 -0.40159 -0.38034 -0.35148 -0.34131
Alpha occ. eigenvalues -- -0.32616 -0.26174 -0.24778
Alpha virt. eigenvalues -- 0.02332 0.03337 0.11079 0.11818 0.13258
Alpha virt. eigenvalues -- 0.15107 0.15610 0.16312 0.19168 0.19232
Alpha virt. eigenvalues -- 0.19685 0.20901 0.24091 0.29672 0.31580
Alpha virt. eigenvalues -- 0.37759 0.38180 0.48662 0.50992 0.53036
Alpha virt. eigenvalues -- 0.53214 0.54911 0.58115 0.60417 0.60607
Alpha virt. eigenvalues -- 0.65290 0.67154 0.68469 0.69640 0.70100
Alpha virt. eigenvalues -- 0.75215 0.76893 0.79561 0.84321 0.85745
Alpha virt. eigenvalues -- 0.87448 0.88791 0.90956 0.91333 0.94481
Alpha virt. eigenvalues -- 0.94558 0.96766 0.97902 1.00199 1.11371
Alpha virt. eigenvalues -- 1.18440 1.19739 1.31237 1.32488 1.34805
Alpha virt. eigenvalues -- 1.37442 1.47133 1.49154 1.60038 1.61924
Alpha virt. eigenvalues -- 1.68264 1.71868 1.75973 1.84554 1.91068
Alpha virt. eigenvalues -- 1.92664 1.95279 2.00598 2.00712 2.02946
Alpha virt. eigenvalues -- 2.10828 2.14549 2.21389 2.25219 2.26400
Alpha virt. eigenvalues -- 2.37026 2.38054 2.43405 2.47887 2.51599
Alpha virt. eigenvalues -- 2.61150 2.64053 2.79180 2.80635 2.87306
Alpha virt. eigenvalues -- 2.94874 4.11921 4.14379 4.19006 4.33364
Alpha virt. eigenvalues -- 4.40024 4.51778
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.993771 0.696103 -0.032578 -0.002430 -0.000024 -0.000002
2 C 0.696103 4.758257 0.389234 -0.043162 0.004241 -0.000024
3 C -0.032578 0.389234 5.051685 0.355082 -0.043168 -0.002426
4 C -0.002430 -0.043162 0.355082 5.051675 0.389237 -0.032576
5 C -0.000024 0.004241 -0.043168 0.389237 4.758249 0.696101
6 C -0.000002 -0.000024 -0.002426 -0.032576 0.696101 4.993774
7 H 0.370515 -0.035487 -0.013610 0.000233 -0.000013 0.000000
8 H 0.366700 -0.024937 0.005339 -0.000113 0.000002 0.000000
9 H -0.049096 0.368938 -0.057397 -0.001893 0.000008 0.000001
10 H 0.001487 -0.031326 0.364677 -0.043123 0.000367 0.002027
11 H -0.007219 -0.037329 0.369314 -0.038306 -0.002160 0.000078
12 H 0.000078 -0.002160 -0.038308 0.369316 -0.037328 -0.007219
13 H 0.002028 0.000367 -0.043124 0.364677 -0.031323 0.001484
14 H 0.000001 0.000008 -0.001893 -0.057395 0.368938 -0.049095
15 H 0.000000 0.000002 -0.000113 0.005339 -0.024936 0.366699
16 H 0.000000 -0.000013 0.000233 -0.013610 -0.035486 0.370516
7 8 9 10 11 12
1 C 0.370515 0.366700 -0.049096 0.001487 -0.007219 0.000078
2 C -0.035487 -0.024937 0.368938 -0.031326 -0.037329 -0.002160
3 C -0.013610 0.005339 -0.057397 0.364677 0.369314 -0.038308
4 C 0.000233 -0.000113 -0.001893 -0.043123 -0.038306 0.369316
5 C -0.000013 0.000002 0.000008 0.000367 -0.002160 -0.037328
6 C 0.000000 0.000000 0.000001 0.002027 0.000078 -0.007219
7 H 0.575950 -0.045748 0.006652 0.000174 0.007238 0.000025
8 H -0.045748 0.570545 -0.008987 -0.000224 0.000047 0.000005
9 H 0.006652 -0.008987 0.610607 -0.002376 0.005550 0.003956
10 H 0.000174 -0.000224 -0.002376 0.592099 -0.035772 -0.004711
11 H 0.007238 0.000047 0.005550 -0.035772 0.594854 0.005536
12 H 0.000025 0.000005 0.003956 -0.004711 0.005536 0.594850
13 H 0.000100 -0.000066 -0.000183 0.006381 -0.004712 -0.035772
14 H 0.000000 0.000000 0.000006 -0.000183 0.003955 0.005550
15 H 0.000000 0.000000 0.000000 -0.000066 0.000005 0.000047
16 H 0.000000 0.000000 0.000000 0.000100 0.000025 0.007238
13 14 15 16
1 C 0.002028 0.000001 0.000000 0.000000
2 C 0.000367 0.000008 0.000002 -0.000013
3 C -0.043124 -0.001893 -0.000113 0.000233
4 C 0.364677 -0.057395 0.005339 -0.013610
5 C -0.031323 0.368938 -0.024936 -0.035486
6 C 0.001484 -0.049095 0.366699 0.370516
7 H 0.000100 0.000000 0.000000 0.000000
8 H -0.000066 0.000000 0.000000 0.000000
9 H -0.000183 0.000006 0.000000 0.000000
10 H 0.006381 -0.000183 -0.000066 0.000100
11 H -0.004712 0.003955 0.000005 0.000025
12 H -0.035772 0.005550 0.000047 0.007238
13 H 0.592097 -0.002377 -0.000224 0.000174
14 H -0.002377 0.610603 -0.008987 0.006652
15 H -0.000224 -0.008987 0.570544 -0.045748
16 H 0.000174 0.006652 -0.045748 0.575946
Mulliken atomic charges:
1
1 C -0.339333
2 C -0.042711
3 C -0.302950
4 C -0.302950
5 C -0.042705
6 C -0.339337
7 H 0.133969
8 H 0.137437
9 H 0.124215
10 H 0.150471
11 H 0.138896
12 H 0.138897
13 H 0.150473
14 H 0.124219
15 H 0.137437
16 H 0.133972
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.067927
2 C 0.081504
3 C -0.013582
4 C -0.013581
5 C 0.081514
6 C -0.067928
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 908.2463
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.0002 Y= 0.0000 Z= -0.0005 Tot= 0.0006
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -38.4340 YY= -35.6275 ZZ= -40.3325
XY= 0.1200 XZ= -1.2071 YZ= 0.2634
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.3027 YY= 2.5039 ZZ= -2.2012
XY= 0.1200 XZ= -1.2071 YZ= 0.2634
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0068 YYY= 0.0000 ZZZ= -0.0006 XYY= -0.0004
XXY= 0.0003 XXZ= -0.0070 XZZ= 0.0014 YZZ= 0.0000
YYZ= -0.0008 XYZ= 0.0003
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1015.0361 YYYY= -98.7742 ZZZZ= -86.3242 XXXY= 6.3086
XXXZ= -27.8182 YYYX= -0.9424 YYYZ= 0.2376 ZZZX= 0.0999
ZZZY= 1.1443 XXYY= -182.6478 XXZZ= -209.6792 YYZZ= -33.1651
XXYZ= -1.1526 YYXZ= -0.2609 ZZXY= 0.1620
N-N= 2.130910898601D+02 E-N=-9.683825114608D+02 KE= 2.325010550495D+02
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 -0.001422260 0.000016490 -0.011669328
2 6 0.011664290 0.001825144 0.016605296
3 6 -0.010611532 -0.011319331 -0.001582737
4 6 0.010605291 0.011333839 0.001576355
5 6 -0.011663855 -0.001841524 -0.016605807
6 6 0.001425210 -0.000048966 0.011670289
7 1 0.008541809 0.000244946 -0.005220828
8 1 -0.008416218 -0.000187533 -0.005497207
9 1 -0.009048068 -0.000370770 0.004812633
10 1 0.000549990 0.006670496 0.005288536
11 1 0.006653601 0.001755030 -0.004644403
12 1 -0.006649754 -0.001754432 0.004644853
13 1 -0.000547947 -0.006671437 -0.005285506
14 1 0.009045686 0.000379892 -0.004810227
15 1 0.008415885 0.000201131 0.005497697
16 1 -0.008542126 -0.000232977 0.005220383
-------------------------------------------------------------------
Cartesian Forces: Max 0.016605807 RMS 0.007201995
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.022389859 RMS 0.005332988
Search for a local minimum.
Step number 1 out of a maximum of 78
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
Eigenvalues --- 0.00230 0.00649 0.00649 0.01716 0.01716
Eigenvalues --- 0.03198 0.03198 0.03198 0.03198 0.04206
Eigenvalues --- 0.04207 0.05450 0.05450 0.09091 0.09091
Eigenvalues --- 0.12675 0.12675 0.15998 0.15998 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.21957 0.21957
Eigenvalues --- 0.22000 0.22000 0.27394 0.31465 0.31466
Eigenvalues --- 0.35332 0.35332 0.35427 0.35428 0.36367
Eigenvalues --- 0.36367 0.36648 0.36648 0.36807 0.36807
Eigenvalues --- 0.62900 0.629001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-4.26703668D-03 EMin= 2.30000000D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.02350248 RMS(Int)= 0.00008654
Iteration 2 RMS(Cart)= 0.00008875 RMS(Int)= 0.00001744
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001744
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.48717 0.02239 0.00000 0.03535 0.03535 2.52252
R2 2.03080 0.01001 0.00000 0.02701 0.02701 2.05781
R3 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539
R4 2.85133 -0.00052 0.00000 -0.00164 -0.00164 2.84969
R5 2.03512 0.01025 0.00000 0.02786 0.02786 2.06297
R6 2.93483 0.00000 0.00000 -0.00001 -0.00001 2.93482
R7 2.05139 0.00849 0.00000 0.02374 0.02374 2.07513
R8 2.04986 0.00826 0.00000 0.02303 0.02303 2.07289
R9 2.85133 -0.00052 0.00000 -0.00164 -0.00164 2.84969
R10 2.04987 0.00825 0.00000 0.02302 0.02302 2.07289
R11 2.05139 0.00849 0.00000 0.02374 0.02374 2.07513
R12 2.48716 0.02239 0.00000 0.03536 0.03536 2.52252
R13 2.03512 0.01025 0.00000 0.02785 0.02785 2.06297
R14 2.02839 0.01005 0.00000 0.02700 0.02700 2.05539
R15 2.03080 0.01001 0.00000 0.02701 0.02701 2.05780
A1 2.12621 -0.00025 0.00000 -0.00149 -0.00149 2.12472
A2 2.12698 0.00035 0.00000 0.00213 0.00213 2.12912
A3 2.02998 -0.00011 0.00000 -0.00064 -0.00064 2.02934
A4 2.17843 0.00155 0.00000 0.00692 0.00692 2.18535
A5 2.08875 -0.00108 0.00000 -0.00533 -0.00533 2.08342
A6 2.01586 -0.00047 0.00000 -0.00163 -0.00163 2.01422
A7 1.94335 0.00304 0.00000 0.01631 0.01628 1.95962
A8 1.91946 -0.00055 0.00000 -0.00059 -0.00060 1.91886
A9 1.91941 -0.00121 0.00000 -0.00435 -0.00442 1.91499
A10 1.89090 -0.00107 0.00000 -0.00498 -0.00500 1.88590
A11 1.90930 -0.00023 0.00000 0.00244 0.00241 1.91172
A12 1.88010 -0.00007 0.00000 -0.00966 -0.00968 1.87042
A13 1.94333 0.00305 0.00000 0.01634 0.01631 1.95964
A14 1.90931 -0.00023 0.00000 0.00244 0.00241 1.91172
A15 1.89087 -0.00107 0.00000 -0.00496 -0.00497 1.88590
A16 1.91945 -0.00121 0.00000 -0.00438 -0.00445 1.91500
A17 1.91947 -0.00056 0.00000 -0.00062 -0.00063 1.91884
A18 1.88010 -0.00007 0.00000 -0.00966 -0.00968 1.87042
A19 2.17843 0.00156 0.00000 0.00692 0.00692 2.18535
A20 2.01585 -0.00047 0.00000 -0.00163 -0.00163 2.01422
A21 2.08877 -0.00108 0.00000 -0.00534 -0.00535 2.08342
A22 2.12698 0.00035 0.00000 0.00214 0.00214 2.12912
A23 2.12622 -0.00025 0.00000 -0.00150 -0.00150 2.12472
A24 2.02998 -0.00011 0.00000 -0.00064 -0.00064 2.02934
D1 -0.01893 -0.00010 0.00000 -0.00341 -0.00341 -0.02234
D2 -3.14152 -0.00004 0.00000 -0.00047 -0.00047 3.14119
D3 3.12563 -0.00008 0.00000 -0.00287 -0.00287 3.12276
D4 0.00304 -0.00002 0.00000 0.00006 0.00006 0.00310
D5 -2.00162 -0.00030 0.00000 -0.01145 -0.01143 -2.01305
D6 2.18541 -0.00055 0.00000 -0.01537 -0.01537 2.17004
D7 0.11767 0.00061 0.00000 -0.00049 -0.00050 0.11716
D8 1.12168 -0.00036 0.00000 -0.01432 -0.01431 1.10738
D9 -0.97448 -0.00062 0.00000 -0.01823 -0.01824 -0.99272
D10 -3.04222 0.00054 0.00000 -0.00336 -0.00337 -3.04559
D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D12 -1.01639 0.00032 0.00000 0.00685 0.00689 -1.00950
D13 1.02866 -0.00050 0.00000 -0.00616 -0.00613 1.02253
D14 -1.02864 0.00050 0.00000 0.00615 0.00612 -1.02252
D15 1.09657 0.00082 0.00000 0.01300 0.01302 1.10958
D16 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157
D17 1.01643 -0.00032 0.00000 -0.00688 -0.00692 1.00951
D18 -3.14155 0.00000 0.00000 -0.00002 -0.00002 -3.14158
D19 -1.09650 -0.00082 0.00000 -0.01303 -0.01304 -1.10955
D20 2.00180 0.00029 0.00000 0.01127 0.01125 2.01305
D21 -1.12182 0.00037 0.00000 0.01453 0.01451 -1.10731
D22 -0.11751 -0.00061 0.00000 0.00031 0.00032 -0.11719
D23 3.04206 -0.00054 0.00000 0.00357 0.00358 3.04564
D24 -2.18527 0.00055 0.00000 0.01521 0.01522 -2.17005
D25 0.97430 0.00062 0.00000 0.01847 0.01848 0.99277
D26 -3.12616 0.00010 0.00000 0.00350 0.00350 -3.12266
D27 0.01905 0.00009 0.00000 0.00326 0.00326 0.02231
D28 -0.00324 0.00003 0.00000 0.00016 0.00016 -0.00308
D29 -3.14122 0.00002 0.00000 -0.00008 -0.00008 -3.14130
Item Value Threshold Converged?
Maximum Force 0.022390 0.000450 NO
RMS Force 0.005333 0.000300 NO
Maximum Displacement 0.072616 0.001800 NO
RMS Displacement 0.023467 0.001200 NO
Predicted change in Energy=-2.160407D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.010567 0.009184 -0.027340
2 6 0 -0.003257 0.001192 1.307476
3 6 0 1.233560 -0.005255 2.170192
4 6 0 1.363216 -1.309248 3.003697
5 6 0 2.600029 -1.315721 3.866416
6 6 0 2.607336 -1.323721 5.201232
7 1 0 0.912183 0.032366 -0.605088
8 1 0 -0.936060 -0.003814 -0.598572
9 1 0 -0.951457 -0.021923 1.847978
10 1 0 1.208548 0.843022 2.867078
11 1 0 2.123976 0.118288 1.541586
12 1 0 0.472794 -1.432803 3.632292
13 1 0 1.388246 -2.157520 2.306806
14 1 0 3.548227 -1.292550 3.325915
15 1 0 3.532826 -1.310657 5.772466
16 1 0 1.684583 -1.346862 5.778977
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.334860 0.000000
3 C 2.525314 1.507991 0.000000
4 C 3.579487 2.541981 1.553042 0.000000
5 C 4.871542 3.880661 2.541994 1.507989 0.000000
6 C 5.997334 4.871542 3.579499 2.525313 1.334860
7 H 1.088944 2.120590 2.794079 3.876427 4.965935
8 H 1.087664 2.122066 3.517572 4.468464 5.844754
9 H 2.098347 1.091678 2.208710 2.889741 4.284980
10 H 3.249490 2.146977 1.098111 2.162141 2.755915
11 H 2.651360 2.143278 1.096928 2.180455 2.772696
12 H 3.963064 2.772677 2.180458 1.096927 2.143280
13 H 3.478437 2.755899 2.162137 1.098111 2.146957
14 H 5.060024 4.284963 2.889725 2.208705 1.091677
15 H 6.923538 5.844739 4.468454 3.517570 2.122066
16 H 6.198848 4.965922 3.876424 2.794078 2.120590
6 7 8 9 10
6 C 0.000000
7 H 6.198860 0.000000
8 H 6.923549 1.848609 0.000000
9 H 5.060039 3.081174 2.446666 0.000000
10 H 3.478456 3.577839 4.162596 2.540141 0.000000
11 H 3.963084 2.466583 3.736176 3.093837 1.766402
12 H 2.651366 4.505016 4.682637 2.683813 2.511229
13 H 3.249477 3.674420 4.299078 3.200860 3.057687
14 H 2.098348 4.914968 6.096825 4.903667 3.200828
15 H 1.087664 7.024577 7.891066 6.096822 4.299057
16 H 1.088943 6.576865 7.024577 4.914970 3.674420
11 12 13 14 15
11 H 0.000000
12 H 3.082749 0.000000
13 H 2.511207 1.766403 0.000000
14 H 2.683800 3.093837 2.540133 0.000000
15 H 4.682637 3.736183 4.162595 2.446667 0.000000
16 H 4.505021 2.466592 3.577842 3.081174 1.848609
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 2.987207 -0.217542 -0.145809
2 6 0 1.878462 0.455347 0.170034
3 6 0 0.551555 -0.170165 0.519446
4 6 0 -0.551552 0.170161 -0.519433
5 6 0 -1.878467 -0.455345 -0.170046
6 6 0 -2.987212 0.217546 0.145789
7 1 0 3.014017 -1.306129 -0.153419
8 1 0 3.913910 0.288711 -0.406465
9 1 0 1.895046 1.546890 0.165678
10 1 0 0.215891 0.187697 1.501848
11 1 0 0.663349 -1.258944 0.592347
12 1 0 -0.663338 1.258939 -0.592350
13 1 0 -0.215892 -0.187719 -1.501829
14 1 0 -1.895036 -1.546888 -0.165637
15 1 0 -3.913898 -0.288705 0.406508
16 1 0 -3.014008 1.306133 0.153437
---------------------------------------------------------------------
Rotational constants (GHZ): 15.8651445 1.3408102 1.3226950
Standard basis: 6-31G(d) (6D, 7F)
There are 110 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
110 basis functions, 208 primitive gaussians, 110 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.4188071261 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 110 RedAO= T NBF= 110
NBsUse= 110 1.00D-06 NBFU= 110
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) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (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= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 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=19759229.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -234.611612865 A.U. after 11 cycles
Convg = 0.1805D-08 -V/T = 2.0104
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 -0.000518628 0.000073526 0.001001185
2 6 0.002036462 0.000123846 -0.000046405
3 6 -0.002348959 -0.002640396 -0.000667245
4 6 0.002350422 0.002635816 0.000666662
5 6 -0.002036869 -0.000117098 0.000047200
6 6 0.000519200 -0.000066935 -0.001000862
7 1 -0.000068998 -0.000057162 0.000444850
8 1 0.000274911 0.000162782 0.000530174
9 1 -0.000373354 -0.000180001 -0.000644339
10 1 0.000310955 0.000760008 0.000003504
11 1 0.000517668 0.000323990 0.000015726
12 1 -0.000517597 -0.000323831 -0.000015491
13 1 -0.000313041 -0.000760026 -0.000004432
14 1 0.000374004 0.000177261 0.000644347
15 1 -0.000274976 -0.000165830 -0.000530158
16 1 0.000068800 0.000054051 -0.000444716
-------------------------------------------------------------------
Cartesian Forces: Max 0.002640396 RMS 0.000926252
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001971762 RMS 0.000581251
Search for a local minimum.
Step number 2 out of a maximum of 78
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= -2.06D-03 DEPred=-2.16D-03 R= 9.56D-01
SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3602D-01
Trust test= 9.56D-01 RLast= 1.12D-01 DXMaxT set to 3.36D-01
Use linear search instead of GDIIS.
Eigenvalues --- 0.00230 0.00646 0.00649 0.01713 0.01714
Eigenvalues --- 0.03198 0.03198 0.03198 0.03200 0.04089
Eigenvalues --- 0.04090 0.05360 0.05418 0.09241 0.09252
Eigenvalues --- 0.12787 0.12804 0.15911 0.15998 0.16000
Eigenvalues --- 0.16000 0.16000 0.16009 0.21836 0.21956
Eigenvalues --- 0.22001 0.22006 0.27292 0.30870 0.31465
Eigenvalues --- 0.34860 0.35332 0.35394 0.35427 0.36367
Eigenvalues --- 0.36372 0.36648 0.36699 0.36807 0.37730
Eigenvalues --- 0.62900 0.671021000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
RFO step: Lambda=-9.80999964D-05 EMin= 2.30000000D-03
Quartic linear search produced a step of -0.01807.
Iteration 1 RMS(Cart)= 0.00870046 RMS(Int)= 0.00003322
Iteration 2 RMS(Cart)= 0.00004524 RMS(Int)= 0.00000277
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.52252 -0.00197 -0.00064 -0.00172 -0.00236 2.52016
R2 2.05781 -0.00030 -0.00049 0.00024 -0.00025 2.05756
R3 2.05539 -0.00051 -0.00049 -0.00034 -0.00083 2.05456
R4 2.84969 -0.00184 0.00003 -0.00579 -0.00576 2.84393
R5 2.06297 0.00001 -0.00050 0.00109 0.00059 2.06356
R6 2.93482 -0.00154 0.00000 -0.00553 -0.00553 2.92929
R7 2.07513 0.00058 -0.00043 0.00252 0.00210 2.07722
R8 2.07289 0.00045 -0.00042 0.00212 0.00170 2.07459
R9 2.84969 -0.00184 0.00003 -0.00579 -0.00576 2.84393
R10 2.07289 0.00045 -0.00042 0.00212 0.00170 2.07459
R11 2.07513 0.00058 -0.00043 0.00253 0.00210 2.07723
R12 2.52252 -0.00197 -0.00064 -0.00172 -0.00236 2.52016
R13 2.06297 0.00001 -0.00050 0.00109 0.00059 2.06356
R14 2.05539 -0.00051 -0.00049 -0.00034 -0.00083 2.05456
R15 2.05780 -0.00030 -0.00049 0.00024 -0.00025 2.05756
A1 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311
A2 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803
A3 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203
A4 2.18535 -0.00001 -0.00013 0.00022 0.00010 2.18545
A5 2.08342 -0.00076 0.00010 -0.00486 -0.00477 2.07865
A6 2.01422 0.00077 0.00003 0.00469 0.00472 2.01895
A7 1.95962 0.00037 -0.00029 0.00341 0.00312 1.96274
A8 1.91886 -0.00021 0.00001 -0.00114 -0.00114 1.91773
A9 1.91499 0.00002 0.00008 0.00115 0.00123 1.91622
A10 1.88590 0.00013 0.00009 0.00122 0.00131 1.88721
A11 1.91172 -0.00009 -0.00004 0.00038 0.00033 1.91205
A12 1.87042 -0.00024 0.00017 -0.00545 -0.00527 1.86515
A13 1.95964 0.00036 -0.00029 0.00340 0.00310 1.96274
A14 1.91172 -0.00009 -0.00004 0.00037 0.00032 1.91204
A15 1.88590 0.00013 0.00009 0.00122 0.00131 1.88720
A16 1.91500 0.00002 0.00008 0.00115 0.00122 1.91622
A17 1.91884 -0.00021 0.00001 -0.00112 -0.00111 1.91773
A18 1.87042 -0.00024 0.00017 -0.00545 -0.00527 1.86515
A19 2.18535 -0.00001 -0.00013 0.00023 0.00010 2.18545
A20 2.01422 0.00077 0.00003 0.00470 0.00472 2.01894
A21 2.08342 -0.00076 0.00010 -0.00486 -0.00477 2.07865
A22 2.12912 -0.00018 -0.00004 -0.00105 -0.00109 2.12803
A23 2.12472 -0.00026 0.00003 -0.00164 -0.00161 2.12311
A24 2.02934 0.00044 0.00001 0.00268 0.00269 2.03203
D1 -0.02234 0.00008 0.00006 0.00301 0.00307 -0.01927
D2 3.14119 0.00001 0.00001 -0.00028 -0.00027 3.14093
D3 3.12276 0.00017 0.00005 0.00576 0.00580 3.12856
D4 0.00310 0.00010 0.00000 0.00246 0.00247 0.00557
D5 -2.01305 -0.00009 0.00021 -0.01725 -0.01705 -2.03010
D6 2.17004 -0.00035 0.00028 -0.02026 -0.01999 2.15005
D7 0.11716 0.00006 0.00001 -0.01364 -0.01363 0.10354
D8 1.10738 -0.00004 0.00026 -0.01418 -0.01392 1.09345
D9 -0.99272 -0.00030 0.00033 -0.01719 -0.01686 -1.00958
D10 -3.04559 0.00011 0.00006 -0.01056 -0.01050 -3.05609
D11 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159
D12 -1.00950 0.00022 -0.00012 0.00404 0.00391 -1.00559
D13 1.02253 -0.00005 0.00011 -0.00157 -0.00146 1.02107
D14 -1.02252 0.00005 -0.00011 0.00156 0.00146 -1.02106
D15 1.10958 0.00027 -0.00024 0.00559 0.00536 1.11494
D16 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159
D17 1.00951 -0.00022 0.00012 -0.00404 -0.00391 1.00560
D18 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159
D19 -1.10955 -0.00027 0.00024 -0.00562 -0.00538 -1.11493
D20 2.01305 0.00010 -0.00020 0.01728 0.01708 2.03013
D21 -1.10731 0.00004 -0.00026 0.01411 0.01385 -1.09346
D22 -0.11719 -0.00006 -0.00001 0.01368 0.01368 -0.10351
D23 3.04564 -0.00011 -0.00006 0.01051 0.01044 3.05608
D24 -2.17005 0.00035 -0.00027 0.02030 0.02003 -2.15003
D25 0.99277 0.00030 -0.00033 0.01713 0.01679 1.00957
D26 -3.12266 -0.00017 -0.00006 -0.00587 -0.00593 -3.12859
D27 0.02231 -0.00008 -0.00006 -0.00299 -0.00305 0.01926
D28 -0.00308 -0.00010 0.00000 -0.00248 -0.00249 -0.00557
D29 -3.14130 -0.00001 0.00000 0.00040 0.00040 -3.14090
Item Value Threshold Converged?
Maximum Force 0.001972 0.000450 NO
RMS Force 0.000581 0.000300 NO
Maximum Displacement 0.023812 0.001800 NO
RMS Displacement 0.008701 0.001200 NO
Predicted change in Energy=-5.059026D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.010854 0.012006 -0.027494
2 6 0 -0.001791 -0.005075 1.305978
3 6 0 1.233561 -0.010040 2.165470
4 6 0 1.363217 -1.304445 3.008415
5 6 0 2.598565 -1.309410 3.867915
6 6 0 2.607622 -1.326519 5.201387
7 1 0 0.911893 0.041815 -0.604695
8 1 0 -0.937345 0.002728 -0.596346
9 1 0 -0.952064 -0.034394 1.843158
10 1 0 1.212941 0.846189 2.854477
11 1 0 2.124946 0.109199 1.535834
12 1 0 0.471830 -1.423685 3.638046
13 1 0 1.383839 -2.160673 2.319405
14 1 0 3.548840 -1.280098 3.330739
15 1 0 3.534111 -1.317272 5.770242
16 1 0 1.684873 -1.356347 5.778582
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.333612 0.000000
3 C 2.521537 1.504941 0.000000
4 C 3.582996 2.539666 1.550113 0.000000
5 C 4.871285 3.876424 2.539669 1.504941 0.000000
6 C 5.999106 4.871290 3.583009 2.521539 1.333612
7 H 1.088812 2.118416 2.789260 3.882096 4.967384
8 H 1.087227 2.119942 3.512922 4.471642 5.844141
9 H 2.094604 1.091989 2.209397 2.886413 4.281620
10 H 3.240262 2.144312 1.099220 2.161367 2.755652
11 H 2.648601 2.142173 1.097828 2.178787 2.770445
12 H 3.966154 2.770436 2.178786 1.097827 2.142172
13 H 3.489075 2.755651 2.161366 1.099221 2.144315
14 H 5.061490 4.281626 2.886419 2.209396 1.091989
15 H 6.924414 5.844153 4.471662 3.512924 2.119943
16 H 6.201484 4.967390 3.882114 2.789262 2.118416
6 7 8 9 10
6 C 0.000000
7 H 6.201485 0.000000
8 H 6.924406 1.849670 0.000000
9 H 5.061488 3.077682 2.439830 0.000000
10 H 3.489095 3.564199 4.152509 2.546653 0.000000
11 H 3.966174 2.461281 3.732982 3.095651 1.764576
12 H 2.648601 4.510232 4.685136 2.679408 2.513077
13 H 3.240258 3.691077 4.309270 3.194420 3.058877
14 H 2.094605 4.918189 6.098646 4.901307 3.194424
15 H 1.087227 7.025878 7.891118 6.098650 4.309301
16 H 1.088812 6.580166 7.025868 4.918187 3.691108
11 12 13 14 15
11 H 0.000000
12 H 3.082502 0.000000
13 H 2.513074 1.764575 0.000000
14 H 2.679421 3.095649 2.546651 0.000000
15 H 4.685165 3.732981 4.152501 2.439831 0.000000
16 H 4.510255 2.461281 3.564192 3.077682 1.849670
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 2.988310 -0.213273 -0.147739
2 6 0 1.877126 0.450560 0.173383
3 6 0 0.554233 -0.183116 0.509918
4 6 0 -0.554229 0.183108 -0.509907
5 6 0 -1.877126 -0.450559 -0.173370
6 6 0 -2.988314 0.213280 0.147724
7 1 0 3.016840 -1.301443 -0.171905
8 1 0 3.914354 0.300629 -0.393522
9 1 0 1.895422 1.542333 0.185147
10 1 0 0.224919 0.145635 1.505789
11 1 0 0.665635 -1.274328 0.555421
12 1 0 -0.665626 1.274321 -0.555412
13 1 0 -0.224913 -0.145645 -1.505777
14 1 0 -1.895428 -1.542332 -0.185141
15 1 0 -3.914368 -0.300617 0.393478
16 1 0 -3.016844 1.301450 0.171870
---------------------------------------------------------------------
Rotational constants (GHZ): 16.0042326 1.3410930 1.3222279
Standard basis: 6-31G(d) (6D, 7F)
There are 110 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
110 basis functions, 208 primitive gaussians, 110 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.5711648339 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 110 RedAO= T NBF= 110
NBsUse= 110 1.00D-06 NBFU= 110
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) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (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= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 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=19759229.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -234.611681559 A.U. after 10 cycles
Convg = 0.5054D-08 -V/T = 2.0103
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 -0.000170335 0.000187589 -0.000169888
2 6 0.000411565 0.000111677 0.000129450
3 6 -0.000640477 -0.000912114 -0.000034900
4 6 0.000640192 0.000913007 0.000035094
5 6 -0.000411263 -0.000113931 -0.000130049
6 6 0.000170132 -0.000188810 0.000169595
7 1 -0.000133723 -0.000067109 0.000144618
8 1 0.000170201 0.000038133 0.000190022
9 1 0.000037432 -0.000137681 -0.000208237
10 1 0.000162279 0.000199162 -0.000088108
11 1 0.000004823 0.000088118 0.000044419
12 1 -0.000005062 -0.000088117 -0.000044303
13 1 -0.000161873 -0.000198981 0.000088553
14 1 -0.000037321 0.000138588 0.000208380
15 1 -0.000170249 -0.000037267 -0.000190099
16 1 0.000133680 0.000067737 -0.000144547
-------------------------------------------------------------------
Cartesian Forces: Max 0.000913007 RMS 0.000273346
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000415341 RMS 0.000141261
Search for a local minimum.
Step number 3 out of a maximum of 78
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= -6.87D-05 DEPred=-5.06D-05 R= 1.36D+00
SS= 1.41D+00 RLast= 5.87D-02 DXNew= 5.6511D-01 1.7597D-01
Trust test= 1.36D+00 RLast= 5.87D-02 DXMaxT set to 3.36D-01
Eigenvalues --- 0.00230 0.00474 0.00649 0.01704 0.01707
Eigenvalues --- 0.03149 0.03198 0.03198 0.03220 0.04059
Eigenvalues --- 0.04060 0.04981 0.05406 0.09165 0.09291
Eigenvalues --- 0.12813 0.12885 0.15542 0.15999 0.16000
Eigenvalues --- 0.16000 0.16000 0.16031 0.21281 0.21948
Eigenvalues --- 0.22000 0.22039 0.27121 0.31465 0.31919
Eigenvalues --- 0.35069 0.35332 0.35427 0.35486 0.36367
Eigenvalues --- 0.36431 0.36648 0.36713 0.36807 0.37335
Eigenvalues --- 0.62900 0.681691000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2
RFO step: Lambda=-4.70495927D-06.
DIIS coeffs: 1.50434 -0.50434
Iteration 1 RMS(Cart)= 0.01142207 RMS(Int)= 0.00004642
Iteration 2 RMS(Cart)= 0.00006541 RMS(Int)= 0.00000287
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982
R2 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703
R3 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374
R4 2.84393 -0.00030 -0.00291 0.00055 -0.00236 2.84157
R5 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343
R6 2.92929 -0.00042 -0.00279 -0.00036 -0.00315 2.92614
R7 2.07722 0.00010 0.00106 -0.00005 0.00101 2.07824
R8 2.07459 -0.00001 0.00086 -0.00039 0.00047 2.07506
R9 2.84393 -0.00030 -0.00291 0.00054 -0.00236 2.84157
R10 2.07459 -0.00001 0.00086 -0.00039 0.00047 2.07506
R11 2.07723 0.00010 0.00106 -0.00005 0.00101 2.07824
R12 2.52016 -0.00016 -0.00119 0.00085 -0.00034 2.51982
R13 2.06356 -0.00013 0.00030 -0.00043 -0.00013 2.06343
R14 2.05456 -0.00024 -0.00042 -0.00040 -0.00082 2.05374
R15 2.05756 -0.00019 -0.00013 -0.00040 -0.00052 2.05703
A1 2.12311 -0.00002 -0.00081 0.00035 -0.00046 2.12264
A2 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729
A3 2.03203 0.00008 0.00136 -0.00015 0.00121 2.03324
A4 2.18545 0.00015 0.00005 0.00105 0.00110 2.18654
A5 2.07865 -0.00024 -0.00240 -0.00047 -0.00287 2.07578
A6 2.01895 0.00010 0.00238 -0.00058 0.00180 2.02075
A7 1.96274 0.00034 0.00157 0.00217 0.00374 1.96648
A8 1.91773 -0.00010 -0.00057 -0.00008 -0.00066 1.91707
A9 1.91622 -0.00012 0.00062 -0.00112 -0.00051 1.91571
A10 1.88721 -0.00004 0.00066 -0.00019 0.00047 1.88768
A11 1.91205 -0.00003 0.00017 0.00043 0.00059 1.91263
A12 1.86515 -0.00006 -0.00266 -0.00138 -0.00404 1.86111
A13 1.96274 0.00034 0.00156 0.00218 0.00374 1.96648
A14 1.91204 -0.00003 0.00016 0.00043 0.00059 1.91263
A15 1.88720 -0.00004 0.00066 -0.00019 0.00047 1.88768
A16 1.91622 -0.00012 0.00062 -0.00111 -0.00050 1.91571
A17 1.91773 -0.00010 -0.00056 -0.00010 -0.00066 1.91707
A18 1.86515 -0.00006 -0.00266 -0.00138 -0.00404 1.86111
A19 2.18545 0.00014 0.00005 0.00104 0.00109 2.18654
A20 2.01894 0.00010 0.00238 -0.00057 0.00181 2.02075
A21 2.07865 -0.00024 -0.00240 -0.00047 -0.00287 2.07578
A22 2.12803 -0.00006 -0.00055 -0.00019 -0.00074 2.12729
A23 2.12311 -0.00002 -0.00081 0.00035 -0.00046 2.12264
A24 2.03203 0.00008 0.00136 -0.00015 0.00121 2.03324
D1 -0.01927 0.00006 0.00155 0.00223 0.00378 -0.01549
D2 3.14093 0.00005 -0.00013 0.00192 0.00179 -3.14047
D3 3.12856 0.00004 0.00293 -0.00001 0.00291 3.13147
D4 0.00557 0.00002 0.00124 -0.00032 0.00093 0.00649
D5 -2.03010 -0.00009 -0.00860 -0.01284 -0.02145 -2.05155
D6 2.15005 -0.00019 -0.01008 -0.01399 -0.02407 2.12598
D7 0.10354 0.00002 -0.00687 -0.01160 -0.01848 0.08506
D8 1.09345 -0.00007 -0.00702 -0.01254 -0.01956 1.07389
D9 -1.00958 -0.00018 -0.00850 -0.01369 -0.02219 -1.03176
D10 -3.05609 0.00004 -0.00529 -0.01130 -0.01659 -3.07268
D11 -3.14159 0.00000 0.00001 -0.00002 -0.00001 3.14159
D12 -1.00559 0.00005 0.00197 0.00036 0.00233 -1.00326
D13 1.02107 -0.00006 -0.00074 -0.00116 -0.00190 1.01917
D14 -1.02106 0.00006 0.00073 0.00114 0.00188 -1.01918
D15 1.11494 0.00011 0.00270 0.00151 0.00422 1.11916
D16 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159
D17 1.00560 -0.00005 -0.00197 -0.00038 -0.00235 1.00325
D18 -3.14159 0.00000 -0.00001 0.00000 -0.00001 3.14159
D19 -1.11493 -0.00011 -0.00272 -0.00152 -0.00424 -1.11917
D20 2.03013 0.00009 0.00861 0.01280 0.02142 2.05155
D21 -1.09346 0.00007 0.00698 0.01260 0.01959 -1.07388
D22 -0.10351 -0.00002 0.00690 0.01155 0.01845 -0.08506
D23 3.05608 -0.00004 0.00527 0.01135 0.01662 3.07270
D24 -2.15003 0.00019 0.01010 0.01394 0.02405 -2.12598
D25 1.00957 0.00018 0.00847 0.01375 0.02221 1.03178
D26 -3.12859 -0.00004 -0.00299 0.00013 -0.00286 -3.13145
D27 0.01926 -0.00006 -0.00154 -0.00223 -0.00377 0.01549
D28 -0.00557 -0.00002 -0.00125 0.00033 -0.00092 -0.00649
D29 -3.14090 -0.00005 0.00020 -0.00203 -0.00183 3.14045
Item Value Threshold Converged?
Maximum Force 0.000415 0.000450 YES
RMS Force 0.000141 0.000300 YES
Maximum Displacement 0.029918 0.001800 NO
RMS Displacement 0.011414 0.001200 NO
Predicted change in Energy=-1.656979D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.012703 0.017797 -0.031525
2 6 0 -0.000960 -0.011190 1.301541
3 6 0 1.234079 -0.015063 2.159302
4 6 0 1.362690 -1.299442 3.014590
5 6 0 2.597733 -1.303320 3.872346
6 6 0 2.609480 -1.332303 5.205412
7 1 0 0.908835 0.055887 -0.609649
8 1 0 -0.940307 0.009655 -0.597745
9 1 0 -0.951506 -0.050226 1.837476
10 1 0 1.219089 0.849280 2.839117
11 1 0 2.125204 0.097288 1.527603
12 1 0 0.471567 -1.411791 3.646293
13 1 0 1.377676 -2.163786 2.334777
14 1 0 3.548278 -1.264272 3.336409
15 1 0 3.537085 -1.324147 5.771629
16 1 0 1.687944 -1.370389 5.783539
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.333433 0.000000
3 C 2.520966 1.503692 0.000000
4 C 3.592443 2.540408 1.548447 0.000000
5 C 4.878518 3.877092 2.540408 1.503692 0.000000
6 C 6.010335 4.878519 3.592441 2.520965 1.333433
7 H 1.088535 2.117752 2.788890 3.895897 4.978765
8 H 1.086793 2.118985 3.511392 4.479565 5.850072
9 H 2.092641 1.091920 2.209432 2.881257 4.278789
10 H 3.232532 2.143144 1.099755 2.160652 2.757155
11 H 2.647234 2.140898 1.098076 2.177938 2.771787
12 H 3.975498 2.771791 2.177938 1.098076 2.140899
13 H 3.505972 2.757151 2.160653 1.099755 2.143142
14 H 5.066287 4.278783 2.881252 2.209433 1.091920
15 H 6.933860 5.850069 4.479558 3.511391 2.118984
16 H 6.215644 4.978768 3.895894 2.788889 2.117752
6 7 8 9 10
6 C 0.000000
7 H 6.215642 0.000000
8 H 6.933864 1.849757 0.000000
9 H 5.066294 3.075801 2.435983 0.000000
10 H 3.505972 3.552424 4.144874 2.554189 0.000000
11 H 3.975491 2.459495 3.731239 3.095792 1.762556
12 H 2.647233 4.523088 4.693161 2.674101 2.514511
13 H 3.232531 3.717042 4.323954 3.184263 3.059097
14 H 2.092640 4.927560 6.103101 4.895790 3.184261
15 H 1.086793 7.037962 7.899050 6.103105 4.323947
16 H 1.088536 6.596524 7.037969 4.927570 3.717039
11 12 13 14 15
11 H 0.000000
12 H 3.082318 0.000000
13 H 2.514514 1.762556 0.000000
14 H 2.674090 3.095794 2.554193 0.000000
15 H 4.693148 3.731238 4.144876 2.435982 0.000000
16 H 4.523081 2.459494 3.552423 3.075800 1.849757
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 -2.994257 0.207756 -0.149321
2 6 0 -1.878408 -0.445008 0.177519
3 6 0 -0.557979 0.198805 0.498554
4 6 0 0.557980 -0.198810 -0.498554
5 6 0 1.878407 0.445009 -0.177523
6 6 0 2.994257 -0.207751 0.149321
7 1 0 -3.027258 1.294886 -0.193672
8 1 0 -3.918512 -0.315212 -0.380355
9 1 0 -1.894367 -1.536400 0.207484
10 1 0 -0.235596 -0.094152 1.508360
11 1 0 -0.670264 1.291075 0.508953
12 1 0 0.670268 -1.291080 -0.508950
13 1 0 0.235596 0.094143 -1.508360
14 1 0 1.894361 1.536401 -0.207477
15 1 0 3.918506 0.315220 0.380368
16 1 0 3.027260 -1.294882 0.193676
---------------------------------------------------------------------
Rotational constants (GHZ): 16.1687654 1.3376152 1.3179206
Standard basis: 6-31G(d) (6D, 7F)
There are 110 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
110 basis functions, 208 primitive gaussians, 110 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.5515818723 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 110 RedAO= T NBF= 110
NBsUse= 110 1.00D-06 NBFU= 110
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) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (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= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 402 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=19759229.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -234.611703548 A.U. after 14 cycles
Convg = 0.2288D-08 -V/T = 2.0103
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 0.000125103 0.000081228 -0.000091389
2 6 -0.000330118 -0.000088591 -0.000066630
3 6 0.000390289 0.000162207 0.000222658
4 6 -0.000390154 -0.000162839 -0.000222668
5 6 0.000330013 0.000089978 0.000066765
6 6 -0.000125127 -0.000080472 0.000091681
7 1 -0.000028873 -0.000016961 -0.000047512
8 1 -0.000016763 0.000031981 -0.000026243
9 1 0.000081918 -0.000043952 0.000076124
10 1 -0.000033329 -0.000030590 -0.000070696
11 1 -0.000078846 -0.000074417 -0.000005203
12 1 0.000079015 0.000074382 0.000005120
13 1 0.000033145 0.000030529 0.000070428
14 1 -0.000082067 0.000043404 -0.000076210
15 1 0.000016831 -0.000032492 0.000026318
16 1 0.000028964 0.000016604 0.000047459
-------------------------------------------------------------------
Cartesian Forces: Max 0.000390289 RMS 0.000132102
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000233638 RMS 0.000065082
Search for a local minimum.
Step number 4 out of a maximum of 78
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= -2.20D-05 DEPred=-1.66D-05 R= 1.33D+00
SS= 1.41D+00 RLast= 7.27D-02 DXNew= 5.6511D-01 2.1815D-01
Trust test= 1.33D+00 RLast= 7.27D-02 DXMaxT set to 3.36D-01
Eigenvalues --- 0.00230 0.00320 0.00649 0.01694 0.01704
Eigenvalues --- 0.03131 0.03198 0.03198 0.03222 0.04028
Eigenvalues --- 0.04032 0.05394 0.05427 0.09180 0.09334
Eigenvalues --- 0.12841 0.12915 0.15939 0.15999 0.16000
Eigenvalues --- 0.16000 0.16003 0.16903 0.21800 0.21943
Eigenvalues --- 0.22000 0.22049 0.27157 0.31465 0.33717
Eigenvalues --- 0.35303 0.35332 0.35427 0.35861 0.36367
Eigenvalues --- 0.36533 0.36648 0.36758 0.36807 0.37487
Eigenvalues --- 0.62900 0.696771000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2
RFO step: Lambda=-7.33058009D-07.
DIIS coeffs: 1.37386 -0.50015 0.12629
Iteration 1 RMS(Cart)= 0.00630138 RMS(Int)= 0.00001328
Iteration 2 RMS(Cart)= 0.00001955 RMS(Int)= 0.00000050
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.51982 0.00017 0.00017 -0.00004 0.00013 2.51996
R2 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699
R3 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372
R4 2.84157 0.00023 -0.00015 0.00036 0.00020 2.84177
R5 2.06343 -0.00003 -0.00012 0.00009 -0.00003 2.06339
R6 2.92614 0.00000 -0.00048 -0.00036 -0.00084 2.92530
R7 2.07824 -0.00007 0.00011 -0.00004 0.00007 2.07831
R8 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504
R9 2.84157 0.00023 -0.00016 0.00036 0.00020 2.84177
R10 2.07506 -0.00007 -0.00004 0.00001 -0.00003 2.07504
R11 2.07824 -0.00007 0.00011 -0.00004 0.00008 2.07831
R12 2.51982 0.00017 0.00017 -0.00004 0.00013 2.51996
R13 2.06343 -0.00003 -0.00012 0.00009 -0.00004 2.06339
R14 2.05374 0.00003 -0.00020 0.00018 -0.00002 2.05372
R15 2.05703 0.00000 -0.00016 0.00012 -0.00004 2.05699
A1 2.12264 0.00007 0.00003 0.00032 0.00036 2.12300
A2 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696
A3 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321
A4 2.18654 0.00000 0.00040 -0.00029 0.00011 2.18665
A5 2.07578 0.00011 -0.00047 0.00066 0.00019 2.07597
A6 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048
A7 1.96648 -0.00004 0.00100 -0.00077 0.00024 1.96671
A8 1.91707 -0.00001 -0.00010 -0.00046 -0.00056 1.91651
A9 1.91571 -0.00001 -0.00034 0.00008 -0.00026 1.91545
A10 1.88768 0.00003 0.00001 0.00042 0.00043 1.88811
A11 1.91263 0.00002 0.00018 0.00014 0.00032 1.91295
A12 1.86111 0.00002 -0.00084 0.00067 -0.00018 1.86094
A13 1.96648 -0.00004 0.00101 -0.00077 0.00023 1.96671
A14 1.91263 0.00002 0.00018 0.00014 0.00032 1.91295
A15 1.88768 0.00003 0.00001 0.00042 0.00043 1.88811
A16 1.91571 -0.00001 -0.00034 0.00008 -0.00026 1.91545
A17 1.91707 -0.00001 -0.00011 -0.00045 -0.00056 1.91651
A18 1.86111 0.00002 -0.00084 0.00067 -0.00018 1.86093
A19 2.18654 0.00000 0.00040 -0.00029 0.00011 2.18665
A20 2.02075 -0.00011 0.00008 -0.00035 -0.00027 2.02048
A21 2.07578 0.00011 -0.00047 0.00066 0.00019 2.07597
A22 2.12729 -0.00002 -0.00014 -0.00019 -0.00033 2.12696
A23 2.12264 0.00007 0.00003 0.00032 0.00036 2.12300
A24 2.03324 -0.00005 0.00011 -0.00014 -0.00003 2.03321
D1 -0.01549 0.00003 0.00102 0.00115 0.00218 -0.01332
D2 -3.14047 0.00000 0.00070 -0.00083 -0.00012 -3.14059
D3 3.13147 0.00003 0.00036 0.00232 0.00267 3.13414
D4 0.00649 0.00001 0.00003 0.00034 0.00037 0.00686
D5 -2.05155 -0.00005 -0.00586 -0.00649 -0.01235 -2.06390
D6 2.12598 -0.00004 -0.00648 -0.00619 -0.01266 2.11332
D7 0.08506 -0.00006 -0.00519 -0.00678 -0.01196 0.07309
D8 1.07389 -0.00003 -0.00555 -0.00455 -0.01011 1.06378
D9 -1.03176 -0.00002 -0.00617 -0.00426 -0.01042 -1.04219
D10 -3.07268 -0.00003 -0.00488 -0.00485 -0.00972 -3.08241
D11 3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14159
D12 -1.00326 -0.00002 0.00038 -0.00031 0.00006 -1.00320
D13 1.01917 0.00003 -0.00052 0.00079 0.00026 1.01943
D14 -1.01918 -0.00003 0.00052 -0.00077 -0.00025 -1.01943
D15 1.11916 -0.00005 0.00090 -0.00110 -0.00020 1.11896
D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D17 1.00325 0.00002 -0.00038 0.00034 -0.00005 1.00320
D18 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159
D19 -1.11917 0.00005 -0.00090 0.00111 0.00021 -1.11896
D20 2.05155 0.00005 0.00585 0.00651 0.01236 2.06390
D21 -1.07388 0.00003 0.00557 0.00451 0.01008 -1.06380
D22 -0.08506 0.00006 0.00517 0.00681 0.01198 -0.07309
D23 3.07270 0.00003 0.00489 0.00480 0.00970 3.08240
D24 -2.12598 0.00004 0.00646 0.00621 0.01267 -2.11331
D25 1.03178 0.00002 0.00618 0.00421 0.01040 1.04218
D26 -3.13145 -0.00003 -0.00032 -0.00239 -0.00271 -3.13416
D27 0.01549 -0.00003 -0.00102 -0.00115 -0.00218 0.01332
D28 -0.00649 -0.00001 -0.00003 -0.00034 -0.00037 -0.00687
D29 3.14045 0.00000 -0.00074 0.00090 0.00016 3.14062
Item Value Threshold Converged?
Maximum Force 0.000234 0.000450 YES
RMS Force 0.000065 0.000300 YES
Maximum Displacement 0.016763 0.001800 NO
RMS Displacement 0.006300 0.001200 NO
Predicted change in Energy=-2.568693D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.013560 0.020624 -0.033805
2 6 0 -0.000617 -0.015028 1.299158
3 6 0 1.235106 -0.017351 2.156128
4 6 0 1.361670 -1.297149 3.017758
5 6 0 2.597391 -1.299465 3.874732
6 6 0 2.610330 -1.335122 5.207696
7 1 0 0.907162 0.064002 -0.612810
8 1 0 -0.941805 0.013371 -0.598965
9 1 0 -0.950492 -0.059097 1.835856
10 1 0 1.222183 0.850863 2.831098
11 1 0 2.125835 0.090146 1.523051
12 1 0 0.470941 -1.404646 3.650834
13 1 0 1.374595 -2.165364 2.342788
14 1 0 3.547268 -1.255407 3.338038
15 1 0 3.538573 -1.327886 5.772858
16 1 0 1.689606 -1.378512 5.786698
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.333503 0.000000
3 C 2.521194 1.503800 0.000000
4 C 3.597197 2.540324 1.548001 0.000000
5 C 4.882250 3.877242 2.540322 1.503801 0.000000
6 C 6.016327 4.882250 3.597197 2.521194 1.333503
7 H 1.088512 2.118002 2.789478 3.903888 4.985374
8 H 1.086783 2.118847 3.511470 4.483765 5.853496
9 H 2.092804 1.091901 2.209334 2.876763 4.275863
10 H 3.228627 2.142860 1.099794 2.160615 2.757586
11 H 2.646818 2.140792 1.098062 2.177771 2.771965
12 H 3.980289 2.771964 2.177770 1.098062 2.140791
13 H 3.514785 2.757592 2.160616 1.099795 2.142864
14 H 5.067255 4.275869 2.876766 2.209334 1.091901
15 H 6.939271 5.853500 4.483771 3.511471 2.118847
16 H 6.223875 4.985374 3.903891 2.789478 2.118002
6 7 8 9 10
6 C 0.000000
7 H 6.223875 0.000000
8 H 6.939266 1.849713 0.000000
9 H 5.067248 3.076037 2.435915 0.000000
10 H 3.514783 3.546673 4.141204 2.557157 0.000000
11 H 3.980293 2.459217 3.730853 3.095789 1.762460
12 H 2.646817 4.530550 4.697597 2.669292 2.514688
13 H 3.228628 3.731505 4.332033 3.177951 3.059298
14 H 2.092804 4.931551 6.104225 4.890558 3.177953
15 H 1.086783 7.045456 7.903980 6.104222 4.332040
16 H 1.088512 6.606570 7.045449 4.931544 3.731510
11 12 13 14 15
11 H 0.000000
12 H 3.082294 0.000000
13 H 2.514688 1.762460 0.000000
14 H 2.669300 3.095788 2.557157 0.000000
15 H 4.697607 3.730851 4.141202 2.435915 0.000000
16 H 4.530556 2.459216 3.546672 3.076037 1.849713
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 -2.997436 -0.204721 0.150055
2 6 0 -1.878941 0.442343 -0.179351
3 6 0 -0.559577 -0.207616 -0.492794
4 6 0 0.559577 0.207612 0.492796
5 6 0 1.878941 -0.442343 0.179345
6 6 0 2.997435 0.204725 -0.150057
7 1 0 -3.033558 -1.291268 0.204560
8 1 0 -3.921100 0.322862 0.372759
9 1 0 -1.892015 1.533419 -0.219733
10 1 0 -0.241051 0.066786 -1.509058
11 1 0 -0.672463 -1.299817 -0.483123
12 1 0 0.672461 1.299813 0.483125
13 1 0 0.241051 -0.066791 1.509060
14 1 0 1.892021 -1.533419 0.219736
15 1 0 3.921105 -0.322855 -0.372746
16 1 0 3.033557 1.291272 -0.204549
---------------------------------------------------------------------
Rotational constants (GHZ): 16.2451337 1.3358306 1.3156356
Standard basis: 6-31G(d) (6D, 7F)
There are 110 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
110 basis functions, 208 primitive gaussians, 110 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.5177923012 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 110 RedAO= T NBF= 110
NBsUse= 110 1.00D-06 NBFU= 110
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) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (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=19759229.
SCF Done: E(RB3LYP) = -234.611708788 A.U. after 12 cycles
Convg = 0.3815D-08 -V/T = 2.0103
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 0.000065964 0.000057348 0.000015015
2 6 -0.000237795 0.000010990 -0.000136790
3 6 0.000287098 0.000178945 0.000112797
4 6 -0.000287476 -0.000177892 -0.000112675
5 6 0.000237978 -0.000012786 0.000136673
6 6 -0.000066037 -0.000058638 -0.000015249
7 1 -0.000010330 -0.000013892 -0.000029273
8 1 -0.000019010 -0.000008317 -0.000045265
9 1 0.000055958 -0.000025210 0.000060750
10 1 -0.000034282 -0.000045767 -0.000033974
11 1 -0.000059094 -0.000055621 -0.000001154
12 1 0.000058988 0.000055610 0.000001140
13 1 0.000034709 0.000045809 0.000034246
14 1 -0.000055960 0.000025887 -0.000060727
15 1 0.000018968 0.000009027 0.000045214
16 1 0.000010321 0.000014507 0.000029273
-------------------------------------------------------------------
Cartesian Forces: Max 0.000287476 RMS 0.000098447
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000202949 RMS 0.000048190
Search for a local minimum.
Step number 5 out of a maximum of 78
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 5
DE= -5.24D-06 DEPred=-2.57D-06 R= 2.04D+00
SS= 1.41D+00 RLast= 3.94D-02 DXNew= 5.6511D-01 1.1809D-01
Trust test= 2.04D+00 RLast= 3.94D-02 DXMaxT set to 3.36D-01
Eigenvalues --- 0.00226 0.00230 0.00649 0.01704 0.01748
Eigenvalues --- 0.03144 0.03198 0.03198 0.03294 0.04026
Eigenvalues --- 0.04029 0.05346 0.05392 0.09188 0.09338
Eigenvalues --- 0.12843 0.12914 0.15978 0.15999 0.16000
Eigenvalues --- 0.16000 0.16024 0.16210 0.21777 0.21943
Eigenvalues --- 0.22000 0.22077 0.27504 0.31465 0.32621
Eigenvalues --- 0.35124 0.35332 0.35427 0.35461 0.36367
Eigenvalues --- 0.36416 0.36648 0.36707 0.36807 0.37825
Eigenvalues --- 0.62900 0.685751000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2
RFO step: Lambda=-3.51546211D-07.
DIIS coeffs: 1.50859 -0.46282 -0.15827 0.11251
Iteration 1 RMS(Cart)= 0.00315740 RMS(Int)= 0.00000358
Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00000081
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999
R2 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698
R3 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384
R4 2.84177 0.00020 0.00064 0.00013 0.00077 2.84255
R5 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333
R6 2.92530 0.00010 0.00005 0.00010 0.00015 2.92545
R7 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815
R8 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486
R9 2.84177 0.00020 0.00064 0.00013 0.00077 2.84255
R10 2.07504 -0.00005 -0.00018 0.00000 -0.00018 2.07486
R11 2.07831 -0.00006 -0.00015 -0.00001 -0.00016 2.07815
R12 2.51996 0.00006 0.00032 -0.00029 0.00003 2.51999
R13 2.06339 -0.00002 -0.00009 0.00003 -0.00006 2.06333
R14 2.05372 0.00004 0.00005 0.00007 0.00012 2.05384
R15 2.05699 0.00001 -0.00002 0.00001 -0.00001 2.05698
A1 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322
A2 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702
A3 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294
A4 2.18665 0.00000 0.00009 -0.00010 0.00000 2.18665
A5 2.07597 0.00008 0.00050 0.00013 0.00064 2.07661
A6 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01984
A7 1.96671 -0.00001 -0.00006 -0.00011 -0.00016 1.96655
A8 1.91651 -0.00001 -0.00019 -0.00023 -0.00042 1.91609
A9 1.91545 -0.00001 -0.00029 0.00007 -0.00022 1.91523
A10 1.88811 0.00000 0.00009 0.00008 0.00017 1.88828
A11 1.91295 0.00001 0.00015 -0.00004 0.00012 1.91307
A12 1.86094 0.00003 0.00032 0.00024 0.00056 1.86150
A13 1.96671 -0.00001 -0.00006 -0.00010 -0.00016 1.96655
A14 1.91295 0.00001 0.00015 -0.00003 0.00012 1.91307
A15 1.88811 0.00000 0.00009 0.00008 0.00017 1.88828
A16 1.91545 -0.00001 -0.00030 0.00007 -0.00022 1.91523
A17 1.91651 -0.00001 -0.00019 -0.00024 -0.00043 1.91609
A18 1.86093 0.00003 0.00032 0.00024 0.00056 1.86150
A19 2.18665 0.00000 0.00009 -0.00010 0.00000 2.18665
A20 2.02048 -0.00008 -0.00059 -0.00005 -0.00064 2.01985
A21 2.07597 0.00008 0.00050 0.00013 0.00064 2.07661
A22 2.12696 0.00002 -0.00008 0.00014 0.00006 2.12702
A23 2.12300 0.00002 0.00034 -0.00012 0.00022 2.12322
A24 2.03321 -0.00004 -0.00026 -0.00001 -0.00027 2.03294
D1 -0.01332 0.00001 0.00093 -0.00016 0.00077 -0.01254
D2 -3.14059 0.00002 0.00005 0.00077 0.00081 -3.13978
D3 3.13414 -0.00002 0.00084 -0.00099 -0.00015 3.13399
D4 0.00686 -0.00001 -0.00005 -0.00006 -0.00011 0.00675
D5 -2.06390 -0.00001 -0.00534 -0.00051 -0.00586 -2.06975
D6 2.11332 0.00000 -0.00529 -0.00038 -0.00567 2.10764
D7 0.07309 -0.00002 -0.00540 -0.00058 -0.00598 0.06712
D8 1.06378 -0.00002 -0.00447 -0.00142 -0.00589 1.05790
D9 -1.04219 -0.00001 -0.00442 -0.00128 -0.00570 -1.04789
D10 -3.08241 -0.00003 -0.00452 -0.00148 -0.00601 -3.08842
D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159
D12 -1.00320 -0.00002 -0.00030 -0.00001 -0.00032 -1.00351
D13 1.01943 0.00002 0.00021 0.00030 0.00051 1.01995
D14 -1.01943 -0.00002 -0.00020 -0.00032 -0.00053 -1.01995
D15 1.11896 -0.00004 -0.00051 -0.00032 -0.00083 1.11813
D16 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159
D17 1.00320 0.00002 0.00031 -0.00001 0.00030 1.00351
D18 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159
D19 -1.11896 0.00004 0.00052 0.00031 0.00083 -1.11814
D20 2.06390 0.00001 0.00534 0.00050 0.00585 2.06975
D21 -1.06380 0.00002 0.00446 0.00144 0.00591 -1.05789
D22 -0.07309 0.00002 0.00540 0.00057 0.00596 -0.06712
D23 3.08240 0.00003 0.00452 0.00150 0.00602 3.08842
D24 -2.11331 0.00000 0.00529 0.00037 0.00566 -2.10765
D25 1.04218 0.00001 0.00441 0.00130 0.00572 1.04790
D26 -3.13416 0.00002 -0.00084 0.00103 0.00018 -3.13398
D27 0.01332 -0.00001 -0.00094 0.00016 -0.00077 0.01254
D28 -0.00687 0.00001 0.00005 0.00006 0.00011 -0.00675
D29 3.14062 -0.00002 -0.00005 -0.00080 -0.00085 3.13977
Item Value Threshold Converged?
Maximum Force 0.000203 0.000450 YES
RMS Force 0.000048 0.000300 YES
Maximum Displacement 0.008643 0.001800 NO
RMS Displacement 0.003157 0.001200 NO
Predicted change in Energy=-7.910864D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.014045 0.022388 -0.034989
2 6 0 -0.000511 -0.016385 1.297897
3 6 0 1.235887 -0.018251 2.154615
4 6 0 1.360883 -1.296254 3.019277
5 6 0 2.597284 -1.298123 3.875991
6 6 0 2.610821 -1.336891 5.208877
7 1 0 0.906254 0.068268 -0.614466
8 1 0 -0.942512 0.014472 -0.599898
9 1 0 -0.949713 -0.063670 1.835442
10 1 0 1.223890 0.851594 2.827359
11 1 0 2.126294 0.086384 1.520770
12 1 0 0.470478 -1.400888 3.653123
13 1 0 1.372879 -2.166100 2.346533
14 1 0 3.546484 -1.250835 3.338443
15 1 0 3.539289 -1.328967 5.773783
16 1 0 1.690523 -1.382764 5.788356
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.333519 0.000000
3 C 2.521576 1.504210 0.000000
4 C 3.599692 2.540592 1.548081 0.000000
5 C 4.884522 3.877880 2.540592 1.504210 0.000000
6 C 6.019609 4.884522 3.599691 2.521576 1.333519
7 H 1.088507 2.118141 2.789973 3.908029 4.989069
8 H 1.086846 2.118948 3.511955 4.485761 5.855479
9 H 2.093178 1.091868 2.209249 2.873949 4.274213
10 H 3.226934 2.142848 1.099709 2.160753 2.758101
11 H 2.646797 2.140918 1.097967 2.177857 2.772319
12 H 3.982794 2.772322 2.177858 1.097967 2.140919
13 H 3.519188 2.758099 2.160753 1.099709 2.142847
14 H 5.067397 4.274210 2.873947 2.209250 1.091868
15 H 6.942203 5.855477 4.485757 3.511955 2.118948
16 H 6.228271 4.989069 3.908026 2.789973 2.118141
6 7 8 9 10
6 C 0.000000
7 H 6.228270 0.000000
8 H 6.942205 1.849606 0.000000
9 H 5.067401 3.076373 2.436604 0.000000
10 H 3.519187 3.544101 4.140067 2.558546 0.000000
11 H 3.982790 2.459280 3.730947 3.095699 1.762684
12 H 2.646797 4.534384 4.699784 2.666281 2.514596
13 H 3.226934 3.738670 4.335594 3.174249 3.059390
14 H 2.093178 4.933188 6.104311 4.887143 3.174249
15 H 1.086846 7.049459 7.906653 6.104313 4.335589
16 H 1.088507 6.611861 7.049463 4.933192 3.738664
11 12 13 14 15
11 H 0.000000
12 H 3.082310 0.000000
13 H 2.514597 1.762684 0.000000
14 H 2.666277 3.095700 2.558546 0.000000
15 H 4.699776 3.730948 4.140069 2.436603 0.000000
16 H 4.534378 2.459281 3.544103 3.076373 1.849606
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 2.999175 0.203173 0.150323
2 6 0 1.879458 -0.441048 -0.180564
3 6 0 0.560298 0.212136 -0.490104
4 6 0 -0.560299 -0.212140 0.490105
5 6 0 -1.879458 0.441049 0.180567
6 6 0 -2.999175 -0.203170 -0.150325
7 1 0 3.036868 1.289392 0.209947
8 1 0 3.922397 -0.326538 0.370098
9 1 0 1.890332 -1.531936 -0.225525
10 1 0 0.243596 -0.053252 -1.509236
11 1 0 0.673512 1.304066 -0.470047
12 1 0 -0.673515 -1.304070 0.470046
13 1 0 -0.243596 0.053247 1.509236
14 1 0 -1.890329 1.531936 0.225527
15 1 0 -3.922394 0.326544 -0.370106
16 1 0 -3.036869 -1.289388 -0.209955
---------------------------------------------------------------------
Rotational constants (GHZ): 16.2772774 1.3347691 1.3143452
Standard basis: 6-31G(d) (6D, 7F)
There are 110 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
110 basis functions, 208 primitive gaussians, 110 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.4859449805 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 110 RedAO= T NBF= 110
NBsUse= 110 1.00D-06 NBFU= 110
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) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (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=19759229.
SCF Done: E(RB3LYP) = -234.611710349 A.U. after 12 cycles
Convg = 0.2412D-08 -V/T = 2.0103
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 -0.000005203 -0.000009581 0.000017618
2 6 -0.000007999 -0.000020532 -0.000027718
3 6 0.000025289 0.000031850 0.000012186
4 6 -0.000025072 -0.000032245 -0.000012215
5 6 0.000007874 0.000021256 0.000027772
6 6 0.000005231 0.000010066 -0.000017554
7 1 0.000004456 0.000005792 -0.000003703
8 1 0.000002974 0.000012389 -0.000009308
9 1 0.000004995 0.000014173 0.000012040
10 1 0.000007318 -0.000004373 0.000004672
11 1 -0.000004565 -0.000008622 -0.000000785
12 1 0.000004607 0.000008628 0.000000789
13 1 -0.000007464 0.000004345 -0.000004799
14 1 -0.000005039 -0.000014442 -0.000012058
15 1 -0.000002933 -0.000012689 0.000009345
16 1 -0.000004471 -0.000006017 0.000003718
-------------------------------------------------------------------
Cartesian Forces: Max 0.000032245 RMS 0.000013542
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000015837 RMS 0.000006595
Search for a local minimum.
Step number 6 out of a maximum of 78
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 5
6
DE= -1.56D-06 DEPred=-7.91D-07 R= 1.97D+00
SS= 1.41D+00 RLast= 2.05D-02 DXNew= 5.6511D-01 6.1505D-02
Trust test= 1.97D+00 RLast= 2.05D-02 DXMaxT set to 3.36D-01
Eigenvalues --- 0.00230 0.00232 0.00649 0.01705 0.01762
Eigenvalues --- 0.03144 0.03198 0.03198 0.03334 0.04028
Eigenvalues --- 0.04033 0.04855 0.05392 0.09209 0.09337
Eigenvalues --- 0.12842 0.12935 0.14608 0.15999 0.16000
Eigenvalues --- 0.16000 0.16006 0.16091 0.21601 0.21944
Eigenvalues --- 0.22000 0.22058 0.27213 0.30211 0.31465
Eigenvalues --- 0.35064 0.35332 0.35425 0.35427 0.36367
Eigenvalues --- 0.36423 0.36648 0.36709 0.36807 0.37874
Eigenvalues --- 0.62900 0.680871000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.00000
En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2
RFO step: Lambda= 0.00000000D+00.
DIIS coeffs: 0.90098 0.20288 -0.13899 0.03082 0.00432
Iteration 1 RMS(Cart)= 0.00008738 RMS(Int)= 0.00000013
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000013
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51997
R2 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699
R3 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385
R4 2.84255 0.00001 0.00005 0.00002 0.00007 2.84261
R5 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333
R6 2.92545 0.00000 0.00003 0.00000 0.00004 2.92549
R7 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813
R8 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483
R9 2.84255 0.00001 0.00005 0.00002 0.00007 2.84261
R10 2.07486 -0.00001 -0.00001 -0.00002 -0.00002 2.07483
R11 2.07815 0.00000 -0.00002 0.00001 -0.00001 2.07813
R12 2.51999 0.00000 0.00003 -0.00004 -0.00001 2.51997
R13 2.06333 0.00000 0.00000 0.00000 0.00000 2.06333
R14 2.05384 0.00000 0.00002 -0.00001 0.00001 2.05385
R15 2.05698 0.00000 0.00002 0.00000 0.00001 2.05699
A1 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319
A2 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710
A3 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288
A4 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664
A5 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671
A6 2.01984 -0.00001 -0.00005 -0.00004 -0.00009 2.01976
A7 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645
A8 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617
A9 1.91523 0.00000 0.00001 -0.00003 -0.00002 1.91521
A10 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827
A11 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305
A12 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158
A13 1.96655 -0.00002 -0.00010 0.00000 -0.00010 1.96645
A14 1.91307 0.00000 0.00000 -0.00002 -0.00002 1.91305
A15 1.88828 0.00000 0.00001 -0.00002 -0.00002 1.88827
A16 1.91523 0.00000 0.00001 -0.00003 -0.00003 1.91521
A17 1.91609 0.00001 0.00001 0.00007 0.00008 1.91617
A18 1.86150 0.00000 0.00009 0.00000 0.00009 1.86158
A19 2.18665 0.00000 -0.00003 0.00002 -0.00001 2.18664
A20 2.01985 -0.00001 -0.00005 -0.00004 -0.00009 2.01976
A21 2.07661 0.00001 0.00008 0.00002 0.00010 2.07671
A22 2.12702 0.00001 -0.00001 0.00009 0.00008 2.12710
A23 2.12322 0.00000 0.00004 -0.00006 -0.00003 2.12319
A24 2.03294 -0.00001 -0.00003 -0.00003 -0.00006 2.03288
D1 -0.01254 0.00000 0.00000 -0.00005 -0.00004 -0.01259
D2 -3.13978 -0.00001 -0.00016 -0.00010 -0.00025 -3.14003
D3 3.13399 0.00001 0.00016 0.00004 0.00021 3.13420
D4 0.00675 0.00000 0.00001 -0.00001 0.00000 0.00675
D5 -2.06975 0.00000 0.00012 -0.00004 0.00008 -2.06967
D6 2.10764 0.00000 0.00018 -0.00007 0.00011 2.10776
D7 0.06712 -0.00001 0.00006 -0.00008 -0.00003 0.06709
D8 1.05790 0.00000 0.00028 0.00001 0.00029 1.05819
D9 -1.04789 0.00001 0.00033 -0.00002 0.00032 -1.04757
D10 -3.08842 0.00000 0.00021 -0.00004 0.00018 -3.08824
D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D12 -1.00351 -0.00001 -0.00006 -0.00005 -0.00011 -1.00362
D13 1.01995 0.00000 0.00005 -0.00008 -0.00003 1.01992
D14 -1.01995 0.00000 -0.00005 0.00008 0.00003 -1.01992
D15 1.11813 0.00000 -0.00011 0.00003 -0.00008 1.11805
D16 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D17 1.00351 0.00001 0.00006 0.00005 0.00012 1.00362
D18 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D19 -1.11814 0.00000 0.00011 -0.00002 0.00009 -1.11805
D20 2.06975 0.00000 -0.00012 0.00004 -0.00008 2.06967
D21 -1.05789 0.00000 -0.00029 -0.00001 -0.00029 -1.05819
D22 -0.06712 0.00001 -0.00005 0.00009 0.00003 -0.06709
D23 3.08842 0.00000 -0.00022 0.00004 -0.00018 3.08824
D24 -2.10765 0.00000 -0.00018 0.00007 -0.00011 -2.10776
D25 1.04790 -0.00001 -0.00034 0.00002 -0.00032 1.04757
D26 -3.13398 -0.00001 -0.00017 -0.00005 -0.00022 -3.13420
D27 0.01254 0.00000 0.00000 0.00005 0.00004 0.01259
D28 -0.00675 0.00000 -0.00001 0.00000 0.00000 -0.00675
D29 3.13977 0.00001 0.00016 0.00010 0.00026 3.14003
Item Value Threshold Converged?
Maximum Force 0.000016 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.000229 0.001800 YES
RMS Displacement 0.000087 0.001200 YES
Predicted change in Energy=-1.672863D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3335 -DE/DX = 0.0 !
! R2 R(1,7) 1.0885 -DE/DX = 0.0 !
! R3 R(1,8) 1.0868 -DE/DX = 0.0 !
! R4 R(2,3) 1.5042 -DE/DX = 0.0 !
! R5 R(2,9) 1.0919 -DE/DX = 0.0 !
! R6 R(3,4) 1.5481 -DE/DX = 0.0 !
! R7 R(3,10) 1.0997 -DE/DX = 0.0 !
! R8 R(3,11) 1.098 -DE/DX = 0.0 !
! R9 R(4,5) 1.5042 -DE/DX = 0.0 !
! R10 R(4,12) 1.098 -DE/DX = 0.0 !
! R11 R(4,13) 1.0997 -DE/DX = 0.0 !
! R12 R(5,6) 1.3335 -DE/DX = 0.0 !
! R13 R(5,14) 1.0919 -DE/DX = 0.0 !
! R14 R(6,15) 1.0868 -DE/DX = 0.0 !
! R15 R(6,16) 1.0885 -DE/DX = 0.0 !
! A1 A(2,1,7) 121.6515 -DE/DX = 0.0 !
! A2 A(2,1,8) 121.8691 -DE/DX = 0.0 !
! A3 A(7,1,8) 116.4789 -DE/DX = 0.0 !
! A4 A(1,2,3) 125.2857 -DE/DX = 0.0 !
! A5 A(1,2,9) 118.981 -DE/DX = 0.0 !
! A6 A(3,2,9) 115.7286 -DE/DX = 0.0 !
! A7 A(2,3,4) 112.6751 -DE/DX = 0.0 !
! A8 A(2,3,10) 109.7837 -DE/DX = 0.0 !
! A9 A(2,3,11) 109.7346 -DE/DX = 0.0 !
! A10 A(4,3,10) 108.1907 -DE/DX = 0.0 !
! A11 A(4,3,11) 109.611 -DE/DX = 0.0 !
! A12 A(10,3,11) 106.6559 -DE/DX = 0.0 !
! A13 A(3,4,5) 112.6751 -DE/DX = 0.0 !
! A14 A(3,4,12) 109.611 -DE/DX = 0.0 !
! A15 A(3,4,13) 108.1907 -DE/DX = 0.0 !
! A16 A(5,4,12) 109.7346 -DE/DX = 0.0 !
! A17 A(5,4,13) 109.7836 -DE/DX = 0.0 !
! A18 A(12,4,13) 106.6559 -DE/DX = 0.0 !
! A19 A(4,5,6) 125.2857 -DE/DX = 0.0 !
! A20 A(4,5,14) 115.7286 -DE/DX = 0.0 !
! A21 A(6,5,14) 118.981 -DE/DX = 0.0 !
! A22 A(5,6,15) 121.8691 -DE/DX = 0.0 !
! A23 A(5,6,16) 121.6515 -DE/DX = 0.0 !
! A24 A(15,6,16) 116.4789 -DE/DX = 0.0 !
! D1 D(7,1,2,3) -0.7187 -DE/DX = 0.0 !
! D2 D(7,1,2,9) -179.8961 -DE/DX = 0.0 !
! D3 D(8,1,2,3) 179.5644 -DE/DX = 0.0 !
! D4 D(8,1,2,9) 0.387 -DE/DX = 0.0 !
! D5 D(1,2,3,4) -118.5881 -DE/DX = 0.0 !
! D6 D(1,2,3,10) 120.7591 -DE/DX = 0.0 !
! D7 D(1,2,3,11) 3.8456 -DE/DX = 0.0 !
! D8 D(9,2,3,4) 60.6131 -DE/DX = 0.0 !
! D9 D(9,2,3,10) -60.0398 -DE/DX = 0.0 !
! D10 D(9,2,3,11) -176.9532 -DE/DX = 0.0 !
! D11 D(2,3,4,5) -180.0002 -DE/DX = 0.0 !
! D12 D(2,3,4,12) -57.497 -DE/DX = 0.0 !
! D13 D(2,3,4,13) 58.4386 -DE/DX = 0.0 !
! D14 D(10,3,4,5) -58.4389 -DE/DX = 0.0 !
! D15 D(10,3,4,12) 64.0642 -DE/DX = 0.0 !
! D16 D(10,3,4,13) -180.0001 -DE/DX = 0.0 !
! D17 D(11,3,4,5) 57.4967 -DE/DX = 0.0 !
! D18 D(11,3,4,12) -180.0001 -DE/DX = 0.0 !
! D19 D(11,3,4,13) -64.0645 -DE/DX = 0.0 !
! D20 D(3,4,5,6) 118.5878 -DE/DX = 0.0 !
! D21 D(3,4,5,14) -60.6128 -DE/DX = 0.0 !
! D22 D(12,4,5,6) -3.8459 -DE/DX = 0.0 !
! D23 D(12,4,5,14) 176.9534 -DE/DX = 0.0 !
! D24 D(13,4,5,6) -120.7594 -DE/DX = 0.0 !
! D25 D(13,4,5,14) 60.04 -DE/DX = 0.0 !
! D26 D(4,5,6,15) -179.5638 -DE/DX = 0.0 !
! D27 D(4,5,6,16) 0.7187 -DE/DX = 0.0 !
! D28 D(14,5,6,15) -0.3869 -DE/DX = 0.0 !
! D29 D(14,5,6,16) 179.8956 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.014045 0.022388 -0.034989
2 6 0 -0.000511 -0.016385 1.297897
3 6 0 1.235887 -0.018251 2.154615
4 6 0 1.360883 -1.296254 3.019277
5 6 0 2.597284 -1.298123 3.875991
6 6 0 2.610821 -1.336891 5.208877
7 1 0 0.906254 0.068268 -0.614466
8 1 0 -0.942512 0.014472 -0.599898
9 1 0 -0.949713 -0.063670 1.835442
10 1 0 1.223890 0.851594 2.827359
11 1 0 2.126294 0.086384 1.520770
12 1 0 0.470478 -1.400888 3.653123
13 1 0 1.372879 -2.166100 2.346533
14 1 0 3.546484 -1.250835 3.338443
15 1 0 3.539289 -1.328967 5.773783
16 1 0 1.690523 -1.382764 5.788356
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.333519 0.000000
3 C 2.521576 1.504210 0.000000
4 C 3.599692 2.540592 1.548081 0.000000
5 C 4.884522 3.877880 2.540592 1.504210 0.000000
6 C 6.019609 4.884522 3.599691 2.521576 1.333519
7 H 1.088507 2.118141 2.789973 3.908029 4.989069
8 H 1.086846 2.118948 3.511955 4.485761 5.855479
9 H 2.093178 1.091868 2.209249 2.873949 4.274213
10 H 3.226934 2.142848 1.099709 2.160753 2.758101
11 H 2.646797 2.140918 1.097967 2.177857 2.772319
12 H 3.982794 2.772322 2.177858 1.097967 2.140919
13 H 3.519188 2.758099 2.160753 1.099709 2.142847
14 H 5.067397 4.274210 2.873947 2.209250 1.091868
15 H 6.942203 5.855477 4.485757 3.511955 2.118948
16 H 6.228271 4.989069 3.908026 2.789973 2.118141
6 7 8 9 10
6 C 0.000000
7 H 6.228270 0.000000
8 H 6.942205 1.849606 0.000000
9 H 5.067401 3.076373 2.436604 0.000000
10 H 3.519187 3.544101 4.140067 2.558546 0.000000
11 H 3.982790 2.459280 3.730947 3.095699 1.762684
12 H 2.646797 4.534384 4.699784 2.666281 2.514596
13 H 3.226934 3.738670 4.335594 3.174249 3.059390
14 H 2.093178 4.933188 6.104311 4.887143 3.174249
15 H 1.086846 7.049459 7.906653 6.104313 4.335589
16 H 1.088507 6.611861 7.049463 4.933192 3.738664
11 12 13 14 15
11 H 0.000000
12 H 3.082310 0.000000
13 H 2.514597 1.762684 0.000000
14 H 2.666277 3.095700 2.558546 0.000000
15 H 4.699776 3.730948 4.140069 2.436603 0.000000
16 H 4.534378 2.459281 3.544103 3.076373 1.849606
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 2.999175 0.203173 0.150323
2 6 0 1.879458 -0.441048 -0.180564
3 6 0 0.560298 0.212136 -0.490104
4 6 0 -0.560299 -0.212140 0.490105
5 6 0 -1.879458 0.441049 0.180567
6 6 0 -2.999175 -0.203170 -0.150325
7 1 0 3.036868 1.289392 0.209947
8 1 0 3.922397 -0.326538 0.370098
9 1 0 1.890332 -1.531936 -0.225525
10 1 0 0.243596 -0.053252 -1.509236
11 1 0 0.673512 1.304066 -0.470047
12 1 0 -0.673515 -1.304070 0.470046
13 1 0 -0.243596 0.053247 1.509236
14 1 0 -1.890329 1.531936 0.225527
15 1 0 -3.922394 0.326544 -0.370106
16 1 0 -3.036869 -1.289388 -0.209955
---------------------------------------------------------------------
Rotational constants (GHZ): 16.2772774 1.3347691 1.3143452
**********************************************************************
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) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (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 -- -10.18735 -10.18721 -10.18699 -10.18694 -10.17617
Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63050
Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43915
Alpha occ. eigenvalues -- -0.40102 -0.39953 -0.38019 -0.35062 -0.33828
Alpha occ. eigenvalues -- -0.32901 -0.25909 -0.24665
Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809
Alpha virt. eigenvalues -- 0.14703 0.15083 0.15795 0.18784 0.18827
Alpha virt. eigenvalues -- 0.19139 0.20592 0.24366 0.29684 0.31244
Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035
Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760
Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383
Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898
Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154
Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99380 1.10445
Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667
Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171
Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208
Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713
Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379
Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944
Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127
Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153
Alpha virt. eigenvalues -- 4.39383 4.51477
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.007050 0.684987 -0.032343 -0.001595 -0.000045 -0.000001
2 C 0.684987 4.770392 0.388361 -0.041030 0.003959 -0.000045
3 C -0.032343 0.388361 5.054532 0.351929 -0.041030 -0.001595
4 C -0.001595 -0.041030 0.351929 5.054532 0.388361 -0.032343
5 C -0.000045 0.003959 -0.041030 0.388361 4.770392 0.684987
6 C -0.000001 -0.000045 -0.001595 -0.032343 0.684987 5.007050
7 H 0.368717 -0.035268 -0.012413 0.000191 -0.000008 0.000000
8 H 0.365379 -0.024702 0.004904 -0.000103 0.000002 0.000000
9 H -0.047489 0.367101 -0.056899 -0.002107 0.000030 0.000000
10 H 0.000816 -0.032391 0.363104 -0.044004 0.000502 0.001651
11 H -0.006775 -0.037947 0.367802 -0.038447 -0.002065 0.000082
12 H 0.000082 -0.002065 -0.038447 0.367802 -0.037947 -0.006775
13 H 0.001651 0.000502 -0.044004 0.363104 -0.032391 0.000816
14 H 0.000000 0.000030 -0.002107 -0.056899 0.367101 -0.047489
15 H 0.000000 0.000002 -0.000103 0.004904 -0.024702 0.365379
16 H 0.000000 -0.000008 0.000191 -0.012413 -0.035268 0.368717
7 8 9 10 11 12
1 C 0.368717 0.365379 -0.047489 0.000816 -0.006775 0.000082
2 C -0.035268 -0.024702 0.367101 -0.032391 -0.037947 -0.002065
3 C -0.012413 0.004904 -0.056899 0.363104 0.367802 -0.038447
4 C 0.000191 -0.000103 -0.002107 -0.044004 -0.038447 0.367802
5 C -0.000008 0.000002 0.000030 0.000502 -0.002065 -0.037947
6 C 0.000000 0.000000 0.000000 0.001651 0.000082 -0.006775
7 H 0.574892 -0.043773 0.006120 0.000154 0.007093 0.000020
8 H -0.043773 0.568439 -0.008201 -0.000207 0.000054 0.000005
9 H 0.006120 -0.008201 0.610143 -0.001951 0.005400 0.004042
10 H 0.000154 -0.000207 -0.001951 0.596271 -0.035495 -0.004591
11 H 0.007093 0.000054 0.005400 -0.035495 0.597703 0.005350
12 H 0.000020 0.000005 0.004042 -0.004591 0.005350 0.597703
13 H 0.000066 -0.000051 -0.000168 0.006301 -0.004591 -0.035495
14 H 0.000000 0.000000 0.000006 -0.000168 0.004042 0.005400
15 H 0.000000 0.000000 0.000000 -0.000051 0.000005 0.000054
16 H 0.000000 0.000000 0.000000 0.000066 0.000020 0.007093
13 14 15 16
1 C 0.001651 0.000000 0.000000 0.000000
2 C 0.000502 0.000030 0.000002 -0.000008
3 C -0.044004 -0.002107 -0.000103 0.000191
4 C 0.363104 -0.056899 0.004904 -0.012413
5 C -0.032391 0.367101 -0.024702 -0.035268
6 C 0.000816 -0.047489 0.365379 0.368717
7 H 0.000066 0.000000 0.000000 0.000000
8 H -0.000051 0.000000 0.000000 0.000000
9 H -0.000168 0.000006 0.000000 0.000000
10 H 0.006301 -0.000168 -0.000051 0.000066
11 H -0.004591 0.004042 0.000005 0.000020
12 H -0.035495 0.005400 0.000054 0.007093
13 H 0.596271 -0.001951 -0.000207 0.000154
14 H -0.001951 0.610143 -0.008201 0.006120
15 H -0.000207 -0.008201 0.568439 -0.043773
16 H 0.000154 0.006120 -0.043773 0.574892
Mulliken atomic charges:
1
1 C -0.340435
2 C -0.041879
3 C -0.301883
4 C -0.301883
5 C -0.041879
6 C -0.340435
7 H 0.134209
8 H 0.138254
9 H 0.123972
10 H 0.149993
11 H 0.137768
12 H 0.137768
13 H 0.149993
14 H 0.123972
15 H 0.138254
16 H 0.134209
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.067972
2 C 0.082093
3 C -0.014121
4 C -0.014121
5 C 0.082093
6 C -0.067972
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 926.2720
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -38.3820 YY= -35.8018 ZZ= -40.5344
XY= -0.1567 XZ= 1.1432 YZ= 0.4381
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1426 YY= 2.4376 ZZ= -2.2950
XY= -0.1567 XZ= 1.1432 YZ= 0.4381
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1038.5342 YYYY= -100.4546 ZZZZ= -83.7477 XXXY= -8.2916
XXXZ= 27.3127 YYYX= 1.1986 YYYZ= 0.9521 ZZZX= -0.3391
ZZZY= 0.9001 XXYY= -187.1080 XXZZ= -215.9067 YYZZ= -33.4083
XXYZ= 0.2013 YYXZ= 0.4446 ZZXY= -0.0973
N-N= 2.114859449805D+02 E-N=-9.649384716195D+02 KE= 2.322230964588D+02
B after Tr= 2.453593 -1.241951 4.888622
Rot= -0.280457 0.417267 0.681066 -0.532336 Ang= 212.58 deg.
Final structure in terms of initial Z-matrix:
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
C,5,B5,4,A4,3,D3,0
H,1,B6,2,A5,3,D4,0
H,1,B7,2,A6,3,D5,0
H,2,B8,1,A7,3,D6,0
H,3,B9,2,A8,1,D7,0
H,3,B10,2,A9,1,D8,0
H,4,B11,3,A10,2,D9,0
H,4,B12,3,A11,2,D10,0
H,5,B13,4,A12,3,D11,0
H,6,B14,5,A13,4,D12,0
H,6,B15,5,A14,4,D13,0
Variables:
B1=1.33351905
B2=1.50421024
B3=1.5480812
B4=1.50421027
B5=1.33351898
B6=1.08850738
B7=1.08684605
B8=1.09186788
B9=1.09970908
B10=1.0979668
B11=1.09796682
B12=1.09970897
B13=1.09186792
B14=1.08684599
B15=1.08850734
A1=125.28574165
A2=112.67506725
A3=112.67508009
A4=125.28572265
A5=121.65149968
A6=121.86908514
A7=118.98099642
A8=109.78368291
A9=109.73457988
A10=109.6109992
A11=108.19069394
A12=115.72859454
A13=121.86907927
A14=121.65150125
D1=-118.58807639
D2=179.9998046
D3=118.58782241
D4=-0.71870498
D5=179.56438191
D6=-179.17737371
D7=120.75905101
D8=3.84556758
D9=-57.49702794
D10=58.43863105
D11=-60.61284967
D12=-179.56377382
D13=0.71873435
1\1\GINC-CX1-7-36-1\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\18-Mar-2010
\0\\# opt b3lyp/6-31g(d) geom=connectivity\\hexadiene structure 3 opti
mization\\0,1\C,-0.0140449584,0.0223884592,-0.0349894318\C,-0.00051082
44,-0.0163846195,1.2978971062\C,1.2358872216,-0.01825119,2.1546145753\
C,1.360883103,-1.2962539641,3.0192765552\C,2.5972835024,-1.2981229552,
3.8759906893\C,2.6108206416,-1.336891031,5.2088772731\H,0.9062539419,0
.0682677285,-0.6144662162\H,-0.9425116857,0.0144716216,-0.5998975548\H
,-0.9497130538,-0.0636704846,1.8354421121\H,1.223890071,0.8515943911,2
.8273588091\H,2.1262936693,0.0863836392,1.5207699584\H,0.4704777779,-1
.4008879968,3.6531229196\H,1.3728785801,-2.1660996152,2.346532568\H,3.
5464844123,-1.2508346108,3.3384434881\H,3.5392885051,-1.3289665296,5.7
737833099\H,1.6905229789,-1.3827643351,5.7883564207\\Version=EM64L-G09
RevA.02\State=1-A\HF=-234.6117103\RMSD=2.412e-09\RMSF=1.354e-05\Dipole
=-0.0000006,0.0000042,-0.0000005\Quadrupole=1.4487971,-2.0622018,0.613
4047,0.1421918,-0.6962167,0.2771167\PG=C01 [X(C6H10)]\\@
A warm smile is the universal language of kindness.
-- William Arthur Ward
Job cpu time: 0 days 0 hours 4 minutes 38.6 seconds.
File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Mar 18 14:04:42 2010.