Log. File1Activation
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74050/Gau-11929.inp -scrdir=/home/scan-user-1/run/74050/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 11930.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
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the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
******************************************
Gaussian 09: EM64L-G09RevC.01 23-Sep-2011
8-Mar-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3998069.cx1b/rwf
-------------------------------------------------
# opt b3lyp/6-31g(d) scrf=check geom=connectivity
-------------------------------------------------
1/14=-1,18=20,19=15,26=3,38=1,40=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=1,70=2,71=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=1,70=5,71=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;
-----------
Activation1
-----------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C -1.4317 0.00015 -0.2598
H -1.82467 -0.00016 -1.27705
C -0.95143 1.21847 0.25438
H -0.81424 1.29992 1.33123
H -1.31076 2.14575 -0.19149
C -0.94776 -1.21846 0.25394
H -1.30885 -2.14546 -0.19127
H -0.81364 -1.30002 1.33125
C 1.4317 0.00004 0.2598
H 1.82465 -0.00031 1.27707
C 0.95153 1.2184 -0.25438
H 0.81434 1.29985 -1.33123
H 1.31094 2.14564 0.19149
C 0.94767 -1.21853 -0.25394
H 1.30867 -2.14557 0.19127
H 0.81353 -1.30007 -1.33125
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0905 estimate D2E/DX2 !
! R2 R(1,3) 1.4069 estimate D2E/DX2 !
! R3 R(1,6) 1.4082 estimate D2E/DX2 !
! R4 R(3,4) 1.0886 estimate D2E/DX2 !
! R5 R(3,5) 1.0898 estimate D2E/DX2 !
! R6 R(3,11) 1.9698 estimate D2E/DX2 !
! R7 R(3,12) 2.3746 estimate D2E/DX2 !
! R8 R(3,13) 2.4458 estimate D2E/DX2 !
! R9 R(4,11) 2.3746 estimate D2E/DX2 !
! R10 R(5,11) 2.4458 estimate D2E/DX2 !
! R11 R(6,7) 1.0899 estimate D2E/DX2 !
! R12 R(6,8) 1.0887 estimate D2E/DX2 !
! R13 R(6,14) 1.9623 estimate D2E/DX2 !
! R14 R(6,15) 2.4403 estimate D2E/DX2 !
! R15 R(6,16) 2.371 estimate D2E/DX2 !
! R16 R(7,14) 2.4403 estimate D2E/DX2 !
! R17 R(8,14) 2.371 estimate D2E/DX2 !
! R18 R(9,10) 1.0905 estimate D2E/DX2 !
! R19 R(9,11) 1.4069 estimate D2E/DX2 !
! R20 R(9,14) 1.4082 estimate D2E/DX2 !
! R21 R(11,12) 1.0886 estimate D2E/DX2 !
! R22 R(11,13) 1.0898 estimate D2E/DX2 !
! R23 R(14,15) 1.0899 estimate D2E/DX2 !
! R24 R(14,16) 1.0887 estimate D2E/DX2 !
! A1 A(2,1,3) 117.6568 estimate D2E/DX2 !
! A2 A(2,1,6) 117.6381 estimate D2E/DX2 !
! A3 A(3,1,6) 119.9158 estimate D2E/DX2 !
! A4 A(1,3,4) 117.9911 estimate D2E/DX2 !
! A5 A(1,3,5) 118.3413 estimate D2E/DX2 !
! A6 A(1,3,11) 103.6128 estimate D2E/DX2 !
! A7 A(1,3,12) 92.2628 estimate D2E/DX2 !
! A8 A(1,3,13) 129.3937 estimate D2E/DX2 !
! A9 A(4,3,5) 112.4944 estimate D2E/DX2 !
! A10 A(4,3,12) 124.35 estimate D2E/DX2 !
! A11 A(4,3,13) 83.1367 estimate D2E/DX2 !
! A12 A(5,3,12) 86.7229 estimate D2E/DX2 !
! A13 A(5,3,13) 88.391 estimate D2E/DX2 !
! A14 A(12,3,13) 44.1102 estimate D2E/DX2 !
! A15 A(1,6,7) 118.2379 estimate D2E/DX2 !
! A16 A(1,6,8) 117.9149 estimate D2E/DX2 !
! A17 A(1,6,14) 103.7421 estimate D2E/DX2 !
! A18 A(1,6,15) 129.5797 estimate D2E/DX2 !
! A19 A(1,6,16) 92.3592 estimate D2E/DX2 !
! A20 A(7,6,8) 112.4145 estimate D2E/DX2 !
! A21 A(7,6,15) 88.4365 estimate D2E/DX2 !
! A22 A(7,6,16) 86.7742 estimate D2E/DX2 !
! A23 A(8,6,15) 83.2828 estimate D2E/DX2 !
! A24 A(8,6,16) 124.5753 estimate D2E/DX2 !
! A25 A(15,6,16) 44.1819 estimate D2E/DX2 !
! A26 A(10,9,11) 117.6568 estimate D2E/DX2 !
! A27 A(10,9,14) 117.6379 estimate D2E/DX2 !
! A28 A(11,9,14) 119.9155 estimate D2E/DX2 !
! A29 A(3,11,9) 103.6128 estimate D2E/DX2 !
! A30 A(4,11,5) 44.1103 estimate D2E/DX2 !
! A31 A(4,11,9) 92.263 estimate D2E/DX2 !
! A32 A(4,11,12) 124.3501 estimate D2E/DX2 !
! A33 A(4,11,13) 86.7234 estimate D2E/DX2 !
! A34 A(5,11,9) 129.3939 estimate D2E/DX2 !
! A35 A(5,11,12) 83.1367 estimate D2E/DX2 !
! A36 A(5,11,13) 88.3914 estimate D2E/DX2 !
! A37 A(9,11,12) 117.9909 estimate D2E/DX2 !
! A38 A(9,11,13) 118.3414 estimate D2E/DX2 !
! A39 A(12,11,13) 112.4941 estimate D2E/DX2 !
! A40 A(6,14,9) 103.7423 estimate D2E/DX2 !
! A41 A(7,14,8) 44.1817 estimate D2E/DX2 !
! A42 A(7,14,9) 129.5798 estimate D2E/DX2 !
! A43 A(7,14,15) 88.436 estimate D2E/DX2 !
! A44 A(7,14,16) 83.2829 estimate D2E/DX2 !
! A45 A(8,14,9) 92.3595 estimate D2E/DX2 !
! A46 A(8,14,15) 86.7736 estimate D2E/DX2 !
! A47 A(8,14,16) 124.5753 estimate D2E/DX2 !
! A48 A(9,14,15) 118.2382 estimate D2E/DX2 !
! A49 A(9,14,16) 117.9148 estimate D2E/DX2 !
! A50 A(15,14,16) 112.4147 estimate D2E/DX2 !
! D1 D(2,1,3,4) 163.6044 estimate D2E/DX2 !
! D2 D(2,1,3,5) 22.4382 estimate D2E/DX2 !
! D3 D(2,1,3,11) -89.8638 estimate D2E/DX2 !
! D4 D(2,1,3,12) -65.0578 estimate D2E/DX2 !
! D5 D(2,1,3,13) -91.2442 estimate D2E/DX2 !
! D6 D(6,1,3,4) -41.4688 estimate D2E/DX2 !
! D7 D(6,1,3,5) 177.365 estimate D2E/DX2 !
! D8 D(6,1,3,11) 65.063 estimate D2E/DX2 !
! D9 D(6,1,3,12) 89.869 estimate D2E/DX2 !
! D10 D(6,1,3,13) 63.6826 estimate D2E/DX2 !
! D11 D(2,1,6,7) -22.6754 estimate D2E/DX2 !
! D12 D(2,1,6,8) -163.4203 estimate D2E/DX2 !
! D13 D(2,1,6,14) 89.7638 estimate D2E/DX2 !
! D14 D(2,1,6,15) 91.1395 estimate D2E/DX2 !
! D15 D(2,1,6,16) 64.929 estimate D2E/DX2 !
! D16 D(3,1,6,7) -177.6068 estimate D2E/DX2 !
! D17 D(3,1,6,8) 41.6482 estimate D2E/DX2 !
! D18 D(3,1,6,14) -65.1676 estimate D2E/DX2 !
! D19 D(3,1,6,15) -63.7919 estimate D2E/DX2 !
! D20 D(3,1,6,16) -90.0024 estimate D2E/DX2 !
! D21 D(1,3,11,9) -53.9988 estimate D2E/DX2 !
! D22 D(1,6,14,9) 54.0441 estimate D2E/DX2 !
! D23 D(10,9,11,3) -89.8623 estimate D2E/DX2 !
! D24 D(10,9,11,4) -65.0562 estimate D2E/DX2 !
! D25 D(10,9,11,5) -91.2428 estimate D2E/DX2 !
! D26 D(10,9,11,12) 163.6058 estimate D2E/DX2 !
! D27 D(10,9,11,13) 22.4405 estimate D2E/DX2 !
! D28 D(14,9,11,3) 65.0631 estimate D2E/DX2 !
! D29 D(14,9,11,4) 89.8692 estimate D2E/DX2 !
! D30 D(14,9,11,5) 63.6825 estimate D2E/DX2 !
! D31 D(14,9,11,12) -41.4688 estimate D2E/DX2 !
! D32 D(14,9,11,13) 177.3658 estimate D2E/DX2 !
! D33 D(10,9,14,6) 89.7622 estimate D2E/DX2 !
! D34 D(10,9,14,7) 91.1379 estimate D2E/DX2 !
! D35 D(10,9,14,8) 64.9274 estimate D2E/DX2 !
! D36 D(10,9,14,15) -22.6764 estimate D2E/DX2 !
! D37 D(10,9,14,16) -163.4218 estimate D2E/DX2 !
! D38 D(11,9,14,6) -65.1679 estimate D2E/DX2 !
! D39 D(11,9,14,7) -63.7921 estimate D2E/DX2 !
! D40 D(11,9,14,8) -90.0027 estimate D2E/DX2 !
! D41 D(11,9,14,15) -177.6064 estimate D2E/DX2 !
! D42 D(11,9,14,16) 41.6482 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 100 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.431697 0.000152 -0.259797
2 1 0 -1.824672 -0.000158 -1.277054
3 6 0 -0.951429 1.218474 0.254378
4 1 0 -0.814235 1.299922 1.331228
5 1 0 -1.310758 2.145747 -0.191494
6 6 0 -0.947764 -1.218456 0.253935
7 1 0 -1.308852 -2.145463 -0.191273
8 1 0 -0.813637 -1.300017 1.331251
9 6 0 1.431699 0.000036 0.259799
10 1 0 1.824650 -0.000309 1.277065
11 6 0 0.951529 1.218396 -0.254377
12 1 0 0.814344 1.299850 -1.331228
13 1 0 1.310941 2.145642 0.191485
14 6 0 0.947666 -1.218529 -0.253937
15 1 0 1.308669 -2.145569 0.191270
16 1 0 0.813533 -1.300073 -1.331254
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.090523 0.000000
3 C 1.406891 2.143106 0.000000
4 H 2.145232 3.084530 1.088605 0.000000
5 H 2.150086 2.459158 1.089841 1.811253 0.000000
6 C 1.408232 2.144095 2.436933 2.742375 3.412922
7 H 2.150221 2.459131 3.412100 3.799123 4.291210
8 H 2.145663 3.084652 2.742524 2.599939 3.799891
9 C 2.910157 3.600815 2.676550 2.807469 3.511241
10 H 3.600797 4.454332 3.199677 2.942320 4.073451
11 C 2.676549 3.199693 1.969792 2.374597 2.445788
12 H 2.807469 2.942339 2.374599 3.121048 2.555503
13 H 3.511246 4.073467 2.445795 2.555510 2.649524
14 C 2.673310 3.196413 3.131123 3.458271 4.052497
15 H 3.509585 4.071436 4.053247 4.204478 5.042152
16 H 2.807074 2.941571 3.460115 4.061824 4.205394
6 7 8 9 10
6 C 0.000000
7 H 1.089925 0.000000
8 H 1.088693 1.810551 0.000000
9 C 2.673313 3.509594 2.807077 0.000000
10 H 3.196397 4.071429 2.941553 1.090523 0.000000
11 C 3.131125 4.053252 3.460120 1.406891 2.143104
12 H 3.458270 4.204479 4.061825 2.145230 3.084530
13 H 4.052506 5.042162 4.205409 2.150087 2.459164
14 C 1.962292 2.440288 2.371002 1.408231 2.144091
15 H 2.440278 2.645327 2.553174 2.150222 2.459131
16 H 2.371002 2.553186 3.120355 2.145661 3.084651
11 12 13 14 15
11 C 0.000000
12 H 1.088606 0.000000
13 H 1.089842 1.811250 0.000000
14 C 2.436928 2.742365 3.412919 0.000000
15 H 3.412098 3.799114 4.291212 1.089925 0.000000
16 H 2.742516 2.599923 3.799882 1.088693 1.810553
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.431697 0.000149 -0.259797
2 1 0 -1.824672 -0.000162 -1.277054
3 6 0 -0.951432 1.218472 0.254378
4 1 0 -0.814238 1.299920 1.331228
5 1 0 -1.310762 2.145744 -0.191494
6 6 0 -0.947762 -1.218458 0.253935
7 1 0 -1.308848 -2.145466 -0.191273
8 1 0 -0.813635 -1.300019 1.331251
9 6 0 1.431699 0.000039 0.259799
10 1 0 1.824650 -0.000306 1.277065
11 6 0 0.951526 1.218398 -0.254377
12 1 0 0.814341 1.299851 -1.331228
13 1 0 1.310937 2.145644 0.191485
14 6 0 0.947668 -1.218527 -0.253937
15 1 0 1.308673 -2.145567 0.191270
16 1 0 0.813535 -1.300072 -1.331254
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5157156 4.0731742 2.4601224
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 230.6579480166 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 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=19758005.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB3LYP) = -234.556985358 A.U. after 13 cycles
Convg = 0.4672D-08 -V/T = 2.0102
**********************************************************************
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 -- -10.18665 -10.18663 -10.18649 -10.18647 -10.16937
Alpha occ. eigenvalues -- -10.16936 -0.80664 -0.74812 -0.69955 -0.62948
Alpha occ. eigenvalues -- -0.55631 -0.54151 -0.46978 -0.44890 -0.43221
Alpha occ. eigenvalues -- -0.40021 -0.37178 -0.36439 -0.35745 -0.34737
Alpha occ. eigenvalues -- -0.33433 -0.26438 -0.19335
Alpha virt. eigenvalues -- -0.01137 0.06397 0.10942 0.11171 0.13033
Alpha virt. eigenvalues -- 0.14666 0.15215 0.15428 0.18915 0.19160
Alpha virt. eigenvalues -- 0.19788 0.19914 0.22334 0.30431 0.31673
Alpha virt. eigenvalues -- 0.35233 0.35265 0.50262 0.51135 0.51632
Alpha virt. eigenvalues -- 0.52422 0.57501 0.57636 0.60942 0.62525
Alpha virt. eigenvalues -- 0.63413 0.64906 0.66903 0.74343 0.74783
Alpha virt. eigenvalues -- 0.79532 0.80621 0.81022 0.83913 0.85942
Alpha virt. eigenvalues -- 0.86119 0.87832 0.90598 0.93814 0.94148
Alpha virt. eigenvalues -- 0.94216 0.96046 0.97674 1.04778 1.16498
Alpha virt. eigenvalues -- 1.17987 1.22270 1.24539 1.37620 1.39595
Alpha virt. eigenvalues -- 1.40540 1.52898 1.56462 1.58458 1.71480
Alpha virt. eigenvalues -- 1.73354 1.74606 1.80071 1.80995 1.89191
Alpha virt. eigenvalues -- 1.95260 2.01555 2.04007 2.08521 2.08576
Alpha virt. eigenvalues -- 2.09183 2.24188 2.24512 2.26445 2.27470
Alpha virt. eigenvalues -- 2.28774 2.29552 2.31036 2.47258 2.51638
Alpha virt. eigenvalues -- 2.58696 2.59442 2.76208 2.79157 2.81317
Alpha virt. eigenvalues -- 2.84687 4.14444 4.25262 4.26658 4.42179
Alpha virt. eigenvalues -- 4.42343 4.50719
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.831994 0.377879 0.554234 -0.033088 -0.028083 0.551299
2 H 0.377879 0.616896 -0.053241 0.005623 -0.007283 -0.053302
3 C 0.554234 -0.053241 5.092196 0.375453 0.359532 -0.047642
4 H -0.033088 0.005623 0.375453 0.575556 -0.041813 -0.008052
5 H -0.028083 -0.007283 0.359532 -0.041813 0.577367 0.005481
6 C 0.551299 -0.053302 -0.047642 -0.008052 0.005481 5.092174
7 H -0.028061 -0.007253 0.005476 -0.000122 -0.000204 0.359542
8 H -0.033047 0.005615 -0.008025 0.004807 -0.000123 0.375352
9 C -0.055326 -0.000548 -0.040007 -0.007688 0.002168 -0.040270
10 H -0.000549 0.000026 -0.001124 0.001515 -0.000048 -0.001114
11 C -0.040006 -0.001124 0.147158 -0.023317 -0.009276 -0.021713
12 H -0.007688 0.001515 -0.023317 0.002397 -0.002087 -0.000152
13 H 0.002168 -0.000048 -0.009276 -0.002087 -0.000793 0.000565
14 C -0.040270 -0.001114 -0.021713 -0.000152 0.000565 0.151090
15 H 0.002202 -0.000049 0.000569 -0.000044 -0.000002 -0.009670
16 H -0.007695 0.001528 -0.000152 0.000066 -0.000043 -0.023666
7 8 9 10 11 12
1 C -0.028061 -0.033047 -0.055326 -0.000549 -0.040006 -0.007688
2 H -0.007253 0.005615 -0.000548 0.000026 -0.001124 0.001515
3 C 0.005476 -0.008025 -0.040007 -0.001124 0.147158 -0.023317
4 H -0.000122 0.004807 -0.007688 0.001515 -0.023317 0.002397
5 H -0.000204 -0.000123 0.002168 -0.000048 -0.009276 -0.002087
6 C 0.359542 0.375352 -0.040270 -0.001114 -0.021713 -0.000152
7 H 0.577566 -0.041696 0.002202 -0.000049 0.000569 -0.000044
8 H -0.041696 0.575873 -0.007696 0.001528 -0.000152 0.000066
9 C 0.002202 -0.007696 4.831994 0.377879 0.554233 -0.033088
10 H -0.000049 0.001528 0.377879 0.616897 -0.053242 0.005623
11 C 0.000569 -0.000152 0.554233 -0.053242 5.092197 0.375452
12 H -0.000044 0.000066 -0.033088 0.005623 0.375452 0.575557
13 H -0.000002 -0.000043 -0.028083 -0.007283 0.359532 -0.041813
14 C -0.009670 -0.023667 0.551300 -0.053303 -0.047643 -0.008052
15 H -0.000797 -0.002114 -0.028061 -0.007253 0.005476 -0.000122
16 H -0.002114 0.002442 -0.033047 0.005615 -0.008025 0.004807
13 14 15 16
1 C 0.002168 -0.040270 0.002202 -0.007695
2 H -0.000048 -0.001114 -0.000049 0.001528
3 C -0.009276 -0.021713 0.000569 -0.000152
4 H -0.002087 -0.000152 -0.000044 0.000066
5 H -0.000793 0.000565 -0.000002 -0.000043
6 C 0.000565 0.151090 -0.009670 -0.023666
7 H -0.000002 -0.009670 -0.000797 -0.002114
8 H -0.000043 -0.023667 -0.002114 0.002442
9 C -0.028083 0.551300 -0.028061 -0.033047
10 H -0.007283 -0.053303 -0.007253 0.005615
11 C 0.359532 -0.047643 0.005476 -0.008025
12 H -0.041813 -0.008052 -0.000122 0.004807
13 H 0.577367 0.005481 -0.000204 -0.000123
14 C 0.005481 5.092173 0.359542 0.375352
15 H -0.000204 0.359542 0.577566 -0.041695
16 H -0.000123 0.375352 -0.041695 0.575874
Mulliken atomic charges:
1
1 C -0.045963
2 H 0.114881
3 C -0.330119
4 H 0.150946
5 H 0.144641
6 C -0.329922
7 H 0.144656
8 H 0.150880
9 C -0.045963
10 H 0.114880
11 C -0.330120
12 H 0.150946
13 H 0.144640
14 C -0.329921
15 H 0.144657
16 H 0.150880
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.068918
3 C -0.034532
6 C -0.034385
9 C 0.068917
11 C -0.034533
14 C -0.034385
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 570.9045
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= -0.0008 Z= 0.0000 Tot= 0.0008
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -42.4030 YY= -35.5080 ZZ= -36.3884
XY= 0.0003 XZ= 1.6706 YZ= -0.0001
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -4.3032 YY= 2.5918 ZZ= 1.7114
XY= 0.0003 XZ= 1.6706 YZ= -0.0001
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -0.0002 YYY= 0.0288 ZZZ= 0.0000 XYY= 0.0000
XXY= -0.0144 XXZ= -0.0001 XZZ= 0.0000 YZZ= 0.0036
YYZ= 0.0000 XYZ= 0.0019
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -385.8337 YYYY= -319.7456 ZZZZ= -91.2763 XXXY= 0.0020
XXXZ= 10.2185 YYYX= 0.0005 YYYZ= -0.0005 ZZZX= 1.4119
ZZZY= -0.0001 XXYY= -111.4299 XXZZ= -73.0734 YYZZ= -70.6210
XXYZ= -0.0002 YYXZ= 3.3062 ZZXY= 0.0000
N-N= 2.306579480166D+02 E-N=-1.003450834235D+03 KE= 2.321962190709D+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 -0.000011070 0.000247753 -0.000089316
2 1 0.000060098 -0.000001963 -0.000020329
3 6 -0.000475662 -0.000018300 0.000158588
4 1 0.000083348 -0.000016194 -0.000046105
5 1 -0.000098389 -0.000045624 -0.000036450
6 6 0.000488049 -0.000245376 0.000029661
7 1 -0.000109349 0.000043946 -0.000011410
8 1 -0.000023040 0.000036296 -0.000006653
9 6 0.000009787 0.000248015 0.000090438
10 1 -0.000059032 -0.000001766 0.000020248
11 6 0.000476468 -0.000017846 -0.000159549
12 1 -0.000083358 -0.000016231 0.000046126
13 1 0.000097634 -0.000045775 0.000037056
14 6 -0.000488753 -0.000246742 -0.000030542
15 1 0.000109938 0.000043787 0.000011258
16 1 0.000023329 0.000036018 0.000006978
-------------------------------------------------------------------
Cartesian Forces: Max 0.000488753 RMS 0.000166358
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000191405 RMS 0.000048971
Search for a local minimum.
Step number 1 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.02047 0.02067 0.03001 0.03070 0.03818
Eigenvalues --- 0.04317 0.04988 0.05278 0.05294 0.05471
Eigenvalues --- 0.05689 0.06400 0.06631 0.07860 0.08387
Eigenvalues --- 0.09895 0.10689 0.10747 0.12689 0.13774
Eigenvalues --- 0.13924 0.14166 0.14561 0.14862 0.15088
Eigenvalues --- 0.15322 0.15464 0.18053 0.27073 0.27126
Eigenvalues --- 0.29287 0.29658 0.29939 0.30584 0.30990
Eigenvalues --- 0.31722 0.34752 0.34752 0.39387 0.41990
Eigenvalues --- 0.44392 0.44395
RFO step: Lambda=-2.51882236D-06 EMin= 2.04681264D-02
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00031120 RMS(Int)= 0.00000015
Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.06079 -0.00001 0.00000 -0.00002 -0.00002 2.06077
R2 2.65864 -0.00009 0.00000 -0.00026 -0.00026 2.65838
R3 2.66117 0.00019 0.00000 0.00047 0.00047 2.66165
R4 2.05717 -0.00003 0.00000 -0.00007 -0.00007 2.05709
R5 2.05950 -0.00004 0.00000 0.00000 0.00000 2.05951
R6 3.72237 0.00012 0.00000 0.00191 0.00191 3.72428
R7 4.48734 0.00002 0.00000 0.00070 0.00070 4.48804
R8 4.62188 0.00010 0.00000 0.00198 0.00198 4.62386
R9 4.48734 0.00002 0.00000 0.00070 0.00070 4.48804
R10 4.62187 0.00010 0.00000 0.00199 0.00199 4.62386
R11 2.05966 0.00003 0.00000 0.00005 0.00005 2.05971
R12 2.05733 -0.00001 0.00000 -0.00003 -0.00003 2.05730
R13 3.70819 -0.00015 0.00000 -0.00179 -0.00179 3.70640
R14 4.61146 -0.00003 0.00000 -0.00070 -0.00070 4.61076
R15 4.48055 -0.00003 0.00000 -0.00101 -0.00101 4.47953
R16 4.61148 -0.00003 0.00000 -0.00070 -0.00070 4.61077
R17 4.48054 -0.00003 0.00000 -0.00101 -0.00101 4.47953
R18 2.06079 -0.00001 0.00000 -0.00002 -0.00002 2.06077
R19 2.65864 -0.00009 0.00000 -0.00025 -0.00025 2.65838
R20 2.66117 0.00019 0.00000 0.00048 0.00048 2.66165
R21 2.05717 -0.00003 0.00000 -0.00007 -0.00007 2.05709
R22 2.05950 -0.00004 0.00000 0.00000 0.00000 2.05951
R23 2.05966 0.00003 0.00000 0.00005 0.00005 2.05971
R24 2.05733 -0.00001 0.00000 -0.00003 -0.00003 2.05730
A1 2.05350 0.00000 0.00000 -0.00006 -0.00006 2.05344
A2 2.05317 -0.00002 0.00000 -0.00013 -0.00013 2.05304
A3 2.09293 0.00002 0.00000 0.00012 0.00012 2.09304
A4 2.05933 0.00004 0.00000 0.00022 0.00022 2.05956
A5 2.06545 -0.00004 0.00000 -0.00008 -0.00008 2.06536
A6 1.80838 -0.00002 0.00000 -0.00045 -0.00045 1.80793
A7 1.61029 -0.00002 0.00000 -0.00040 -0.00040 1.60989
A8 2.25835 -0.00005 0.00000 -0.00068 -0.00068 2.25766
A9 1.96340 0.00004 0.00000 0.00043 0.00043 1.96382
A10 2.17032 -0.00005 0.00000 -0.00061 -0.00061 2.16971
A11 1.45101 -0.00004 0.00000 -0.00047 -0.00047 1.45054
A12 1.51360 0.00000 0.00000 0.00012 0.00012 1.51372
A13 1.54271 0.00005 0.00000 0.00045 0.00045 1.54317
A14 0.76987 -0.00002 0.00000 -0.00015 -0.00015 0.76972
A15 2.06364 -0.00006 0.00000 -0.00055 -0.00055 2.06309
A16 2.05800 -0.00004 0.00000 -0.00013 -0.00013 2.05788
A17 1.81064 -0.00001 0.00000 0.00013 0.00013 1.81077
A18 2.26159 0.00000 0.00000 0.00015 0.00015 2.26174
A19 1.61197 0.00000 0.00000 0.00005 0.00005 1.61202
A20 1.96200 0.00004 0.00000 0.00004 0.00004 1.96204
A21 1.54351 0.00009 0.00000 0.00068 0.00068 1.54419
A22 1.51450 0.00002 0.00000 0.00036 0.00036 1.51486
A23 1.45356 0.00003 0.00000 0.00023 0.00023 1.45379
A24 2.17425 0.00006 0.00000 0.00044 0.00044 2.17469
A25 0.77112 0.00002 0.00000 0.00017 0.00017 0.77128
A26 2.05350 0.00000 0.00000 -0.00006 -0.00006 2.05344
A27 2.05317 -0.00002 0.00000 -0.00013 -0.00013 2.05304
A28 2.09292 0.00002 0.00000 0.00012 0.00012 2.09304
A29 1.80839 -0.00002 0.00000 -0.00045 -0.00045 1.80793
A30 0.76987 -0.00002 0.00000 -0.00015 -0.00015 0.76972
A31 1.61029 -0.00002 0.00000 -0.00040 -0.00040 1.60989
A32 2.17032 -0.00005 0.00000 -0.00061 -0.00061 2.16971
A33 1.51361 0.00000 0.00000 0.00011 0.00011 1.51372
A34 2.25835 -0.00005 0.00000 -0.00068 -0.00068 2.25767
A35 1.45101 -0.00004 0.00000 -0.00047 -0.00047 1.45054
A36 1.54272 0.00005 0.00000 0.00045 0.00045 1.54317
A37 2.05933 0.00004 0.00000 0.00023 0.00023 2.05955
A38 2.06545 -0.00004 0.00000 -0.00008 -0.00008 2.06536
A39 1.96339 0.00004 0.00000 0.00043 0.00043 1.96382
A40 1.81064 -0.00001 0.00000 0.00013 0.00013 1.81077
A41 0.77112 0.00002 0.00000 0.00017 0.00017 0.77128
A42 2.26159 0.00000 0.00000 0.00015 0.00015 2.26174
A43 1.54350 0.00009 0.00000 0.00068 0.00068 1.54418
A44 1.45356 0.00003 0.00000 0.00023 0.00023 1.45379
A45 1.61198 0.00000 0.00000 0.00004 0.00004 1.61202
A46 1.51448 0.00002 0.00000 0.00037 0.00037 1.51485
A47 2.17425 0.00006 0.00000 0.00044 0.00044 2.17469
A48 2.06365 -0.00006 0.00000 -0.00055 -0.00056 2.06309
A49 2.05800 -0.00004 0.00000 -0.00013 -0.00013 2.05788
A50 1.96201 0.00004 0.00000 0.00004 0.00004 1.96204
D1 2.85543 0.00006 0.00000 0.00112 0.00112 2.85655
D2 0.39162 -0.00002 0.00000 0.00010 0.00010 0.39172
D3 -1.56842 0.00000 0.00000 0.00024 0.00024 -1.56818
D4 -1.13547 -0.00001 0.00000 0.00018 0.00018 -1.13530
D5 -1.59251 -0.00001 0.00000 0.00011 0.00011 -1.59240
D6 -0.72377 0.00006 0.00000 0.00090 0.00090 -0.72287
D7 3.09560 -0.00002 0.00000 -0.00012 -0.00012 3.09548
D8 1.13556 0.00001 0.00000 0.00003 0.00003 1.13559
D9 1.56851 0.00000 0.00000 -0.00004 -0.00004 1.56847
D10 1.11147 -0.00001 0.00000 -0.00011 -0.00011 1.11136
D11 -0.39576 -0.00006 0.00000 -0.00119 -0.00119 -0.39695
D12 -2.85222 0.00002 0.00000 -0.00025 -0.00025 -2.85247
D13 1.56667 -0.00003 0.00000 -0.00070 -0.00070 1.56597
D14 1.59068 0.00002 0.00000 -0.00058 -0.00058 1.59010
D15 1.13322 -0.00003 0.00000 -0.00077 -0.00077 1.13246
D16 -3.09982 -0.00007 0.00000 -0.00100 -0.00100 -3.10082
D17 0.72690 0.00002 0.00000 -0.00005 -0.00005 0.72685
D18 -1.13739 -0.00004 0.00000 -0.00051 -0.00051 -1.13790
D19 -1.11338 0.00001 0.00000 -0.00039 -0.00039 -1.11377
D20 -1.57084 -0.00004 0.00000 -0.00057 -0.00057 -1.57141
D21 -0.94246 -0.00002 0.00000 0.00007 0.00007 -0.94239
D22 0.94325 -0.00004 0.00000 0.00012 0.00012 0.94337
D23 -1.56839 0.00000 0.00000 0.00024 0.00024 -1.56816
D24 -1.13545 -0.00001 0.00000 0.00017 0.00017 -1.13528
D25 -1.59249 -0.00001 0.00000 0.00010 0.00010 -1.59239
D26 2.85546 0.00006 0.00000 0.00111 0.00111 2.85657
D27 0.39166 -0.00002 0.00000 0.00008 0.00008 0.39174
D28 1.13557 0.00001 0.00000 0.00003 0.00003 1.13559
D29 1.56851 0.00000 0.00000 -0.00004 -0.00004 1.56847
D30 1.11147 -0.00001 0.00000 -0.00011 -0.00011 1.11136
D31 -0.72377 0.00006 0.00000 0.00090 0.00090 -0.72287
D32 3.09562 -0.00002 0.00000 -0.00013 -0.00013 3.09549
D33 1.56665 -0.00003 0.00000 -0.00070 -0.00070 1.56595
D34 1.59066 0.00002 0.00000 -0.00058 -0.00058 1.59008
D35 1.13320 -0.00003 0.00000 -0.00076 -0.00076 1.13244
D36 -0.39578 -0.00006 0.00000 -0.00119 -0.00119 -0.39696
D37 -2.85225 0.00002 0.00000 -0.00024 -0.00024 -2.85249
D38 -1.13739 -0.00004 0.00000 -0.00051 -0.00051 -1.13790
D39 -1.11338 0.00001 0.00000 -0.00039 -0.00039 -1.11377
D40 -1.57084 -0.00004 0.00000 -0.00057 -0.00057 -1.57141
D41 -3.09982 -0.00007 0.00000 -0.00100 -0.00100 -3.10081
D42 0.72690 0.00002 0.00000 -0.00005 -0.00005 0.72685
Item Value Threshold Converged?
Maximum Force 0.000191 0.000450 YES
RMS Force 0.000049 0.000300 YES
Maximum Displacement 0.001348 0.001800 YES
RMS Displacement 0.000311 0.001200 YES
Predicted change in Energy=-1.259402D-06
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0905 -DE/DX = 0.0 !
! R2 R(1,3) 1.4069 -DE/DX = -0.0001 !
! R3 R(1,6) 1.4082 -DE/DX = 0.0002 !
! R4 R(3,4) 1.0886 -DE/DX = 0.0 !
! R5 R(3,5) 1.0898 -DE/DX = 0.0 !
! R6 R(3,11) 1.9698 -DE/DX = 0.0001 !
! R7 R(3,12) 2.3746 -DE/DX = 0.0 !
! R8 R(3,13) 2.4458 -DE/DX = 0.0001 !
! R9 R(4,11) 2.3746 -DE/DX = 0.0 !
! R10 R(5,11) 2.4458 -DE/DX = 0.0001 !
! R11 R(6,7) 1.0899 -DE/DX = 0.0 !
! R12 R(6,8) 1.0887 -DE/DX = 0.0 !
! R13 R(6,14) 1.9623 -DE/DX = -0.0001 !
! R14 R(6,15) 2.4403 -DE/DX = 0.0 !
! R15 R(6,16) 2.371 -DE/DX = 0.0 !
! R16 R(7,14) 2.4403 -DE/DX = 0.0 !
! R17 R(8,14) 2.371 -DE/DX = 0.0 !
! R18 R(9,10) 1.0905 -DE/DX = 0.0 !
! R19 R(9,11) 1.4069 -DE/DX = -0.0001 !
! R20 R(9,14) 1.4082 -DE/DX = 0.0002 !
! R21 R(11,12) 1.0886 -DE/DX = 0.0 !
! R22 R(11,13) 1.0898 -DE/DX = 0.0 !
! R23 R(14,15) 1.0899 -DE/DX = 0.0 !
! R24 R(14,16) 1.0887 -DE/DX = 0.0 !
! A1 A(2,1,3) 117.6568 -DE/DX = 0.0 !
! A2 A(2,1,6) 117.6381 -DE/DX = 0.0 !
! A3 A(3,1,6) 119.9158 -DE/DX = 0.0 !
! A4 A(1,3,4) 117.9911 -DE/DX = 0.0 !
! A5 A(1,3,5) 118.3413 -DE/DX = 0.0 !
! A6 A(1,3,11) 103.6128 -DE/DX = 0.0 !
! A7 A(1,3,12) 92.2628 -DE/DX = 0.0 !
! A8 A(1,3,13) 129.3937 -DE/DX = 0.0 !
! A9 A(4,3,5) 112.4944 -DE/DX = 0.0 !
! A10 A(4,3,12) 124.35 -DE/DX = -0.0001 !
! A11 A(4,3,13) 83.1367 -DE/DX = 0.0 !
! A12 A(5,3,12) 86.7229 -DE/DX = 0.0 !
! A13 A(5,3,13) 88.391 -DE/DX = 0.0 !
! A14 A(12,3,13) 44.1102 -DE/DX = 0.0 !
! A15 A(1,6,7) 118.2379 -DE/DX = -0.0001 !
! A16 A(1,6,8) 117.9149 -DE/DX = 0.0 !
! A17 A(1,6,14) 103.7421 -DE/DX = 0.0 !
! A18 A(1,6,15) 129.5797 -DE/DX = 0.0 !
! A19 A(1,6,16) 92.3592 -DE/DX = 0.0 !
! A20 A(7,6,8) 112.4145 -DE/DX = 0.0 !
! A21 A(7,6,15) 88.4365 -DE/DX = 0.0001 !
! A22 A(7,6,16) 86.7742 -DE/DX = 0.0 !
! A23 A(8,6,15) 83.2828 -DE/DX = 0.0 !
! A24 A(8,6,16) 124.5753 -DE/DX = 0.0001 !
! A25 A(15,6,16) 44.1819 -DE/DX = 0.0 !
! A26 A(10,9,11) 117.6568 -DE/DX = 0.0 !
! A27 A(10,9,14) 117.6379 -DE/DX = 0.0 !
! A28 A(11,9,14) 119.9155 -DE/DX = 0.0 !
! A29 A(3,11,9) 103.6128 -DE/DX = 0.0 !
! A30 A(4,11,5) 44.1103 -DE/DX = 0.0 !
! A31 A(4,11,9) 92.263 -DE/DX = 0.0 !
! A32 A(4,11,12) 124.3501 -DE/DX = -0.0001 !
! A33 A(4,11,13) 86.7234 -DE/DX = 0.0 !
! A34 A(5,11,9) 129.3939 -DE/DX = 0.0 !
! A35 A(5,11,12) 83.1367 -DE/DX = 0.0 !
! A36 A(5,11,13) 88.3914 -DE/DX = 0.0 !
! A37 A(9,11,12) 117.9909 -DE/DX = 0.0 !
! A38 A(9,11,13) 118.3414 -DE/DX = 0.0 !
! A39 A(12,11,13) 112.4941 -DE/DX = 0.0 !
! A40 A(6,14,9) 103.7423 -DE/DX = 0.0 !
! A41 A(7,14,8) 44.1817 -DE/DX = 0.0 !
! A42 A(7,14,9) 129.5798 -DE/DX = 0.0 !
! A43 A(7,14,15) 88.436 -DE/DX = 0.0001 !
! A44 A(7,14,16) 83.2829 -DE/DX = 0.0 !
! A45 A(8,14,9) 92.3595 -DE/DX = 0.0 !
! A46 A(8,14,15) 86.7736 -DE/DX = 0.0 !
! A47 A(8,14,16) 124.5753 -DE/DX = 0.0001 !
! A48 A(9,14,15) 118.2382 -DE/DX = -0.0001 !
! A49 A(9,14,16) 117.9148 -DE/DX = 0.0 !
! A50 A(15,14,16) 112.4147 -DE/DX = 0.0 !
! D1 D(2,1,3,4) 163.6044 -DE/DX = 0.0001 !
! D2 D(2,1,3,5) 22.4382 -DE/DX = 0.0 !
! D3 D(2,1,3,11) -89.8638 -DE/DX = 0.0 !
! D4 D(2,1,3,12) -65.0578 -DE/DX = 0.0 !
! D5 D(2,1,3,13) -91.2442 -DE/DX = 0.0 !
! D6 D(6,1,3,4) -41.4688 -DE/DX = 0.0001 !
! D7 D(6,1,3,5) 177.365 -DE/DX = 0.0 !
! D8 D(6,1,3,11) 65.063 -DE/DX = 0.0 !
! D9 D(6,1,3,12) 89.869 -DE/DX = 0.0 !
! D10 D(6,1,3,13) 63.6826 -DE/DX = 0.0 !
! D11 D(2,1,6,7) -22.6754 -DE/DX = -0.0001 !
! D12 D(2,1,6,8) -163.4203 -DE/DX = 0.0 !
! D13 D(2,1,6,14) 89.7638 -DE/DX = 0.0 !
! D14 D(2,1,6,15) 91.1395 -DE/DX = 0.0 !
! D15 D(2,1,6,16) 64.929 -DE/DX = 0.0 !
! D16 D(3,1,6,7) -177.6068 -DE/DX = -0.0001 !
! D17 D(3,1,6,8) 41.6482 -DE/DX = 0.0 !
! D18 D(3,1,6,14) -65.1676 -DE/DX = 0.0 !
! D19 D(3,1,6,15) -63.7919 -DE/DX = 0.0 !
! D20 D(3,1,6,16) -90.0024 -DE/DX = 0.0 !
! D21 D(1,3,11,9) -53.9988 -DE/DX = 0.0 !
! D22 D(1,6,14,9) 54.0441 -DE/DX = 0.0 !
! D23 D(10,9,11,3) -89.8623 -DE/DX = 0.0 !
! D24 D(10,9,11,4) -65.0562 -DE/DX = 0.0 !
! D25 D(10,9,11,5) -91.2428 -DE/DX = 0.0 !
! D26 D(10,9,11,12) 163.6058 -DE/DX = 0.0001 !
! D27 D(10,9,11,13) 22.4405 -DE/DX = 0.0 !
! D28 D(14,9,11,3) 65.0631 -DE/DX = 0.0 !
! D29 D(14,9,11,4) 89.8692 -DE/DX = 0.0 !
! D30 D(14,9,11,5) 63.6825 -DE/DX = 0.0 !
! D31 D(14,9,11,12) -41.4688 -DE/DX = 0.0001 !
! D32 D(14,9,11,13) 177.3658 -DE/DX = 0.0 !
! D33 D(10,9,14,6) 89.7622 -DE/DX = 0.0 !
! D34 D(10,9,14,7) 91.1379 -DE/DX = 0.0 !
! D35 D(10,9,14,8) 64.9274 -DE/DX = 0.0 !
! D36 D(10,9,14,15) -22.6764 -DE/DX = -0.0001 !
! D37 D(10,9,14,16) -163.4218 -DE/DX = 0.0 !
! D38 D(11,9,14,6) -65.1679 -DE/DX = 0.0 !
! D39 D(11,9,14,7) -63.7921 -DE/DX = 0.0 !
! D40 D(11,9,14,8) -90.0027 -DE/DX = 0.0 !
! D41 D(11,9,14,15) -177.6064 -DE/DX = -0.0001 !
! D42 D(11,9,14,16) 41.6482 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.431697 0.000152 -0.259797
2 1 0 -1.824672 -0.000158 -1.277054
3 6 0 -0.951429 1.218474 0.254378
4 1 0 -0.814235 1.299922 1.331228
5 1 0 -1.310758 2.145747 -0.191494
6 6 0 -0.947764 -1.218456 0.253935
7 1 0 -1.308852 -2.145463 -0.191273
8 1 0 -0.813637 -1.300017 1.331251
9 6 0 1.431699 0.000036 0.259799
10 1 0 1.824650 -0.000309 1.277065
11 6 0 0.951529 1.218396 -0.254377
12 1 0 0.814344 1.299850 -1.331228
13 1 0 1.310941 2.145642 0.191485
14 6 0 0.947666 -1.218529 -0.253937
15 1 0 1.308669 -2.145569 0.191270
16 1 0 0.813533 -1.300073 -1.331254
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.090523 0.000000
3 C 1.406891 2.143106 0.000000
4 H 2.145232 3.084530 1.088605 0.000000
5 H 2.150086 2.459158 1.089841 1.811253 0.000000
6 C 1.408232 2.144095 2.436933 2.742375 3.412922
7 H 2.150221 2.459131 3.412100 3.799123 4.291210
8 H 2.145663 3.084652 2.742524 2.599939 3.799891
9 C 2.910157 3.600815 2.676550 2.807469 3.511241
10 H 3.600797 4.454332 3.199677 2.942320 4.073451
11 C 2.676549 3.199693 1.969792 2.374597 2.445788
12 H 2.807469 2.942339 2.374599 3.121048 2.555503
13 H 3.511246 4.073467 2.445795 2.555510 2.649524
14 C 2.673310 3.196413 3.131123 3.458271 4.052497
15 H 3.509585 4.071436 4.053247 4.204478 5.042152
16 H 2.807074 2.941571 3.460115 4.061824 4.205394
6 7 8 9 10
6 C 0.000000
7 H 1.089925 0.000000
8 H 1.088693 1.810551 0.000000
9 C 2.673313 3.509594 2.807077 0.000000
10 H 3.196397 4.071429 2.941553 1.090523 0.000000
11 C 3.131125 4.053252 3.460120 1.406891 2.143104
12 H 3.458270 4.204479 4.061825 2.145230 3.084530
13 H 4.052506 5.042162 4.205409 2.150087 2.459164
14 C 1.962292 2.440288 2.371002 1.408231 2.144091
15 H 2.440278 2.645327 2.553174 2.150222 2.459131
16 H 2.371002 2.553186 3.120355 2.145661 3.084651
11 12 13 14 15
11 C 0.000000
12 H 1.088606 0.000000
13 H 1.089842 1.811250 0.000000
14 C 2.436928 2.742365 3.412919 0.000000
15 H 3.412098 3.799114 4.291212 1.089925 0.000000
16 H 2.742516 2.599923 3.799882 1.088693 1.810553
16
16 H 0.000000
Stoichiometry C6H10
Framework group C1[X(C6H10)]
Deg. of freedom 42
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.431697 0.000149 -0.259797
2 1 0 -1.824672 -0.000162 -1.277054
3 6 0 -0.951432 1.218472 0.254378
4 1 0 -0.814238 1.299920 1.331228
5 1 0 -1.310762 2.145744 -0.191494
6 6 0 -0.947762 -1.218458 0.253935
7 1 0 -1.308848 -2.145466 -0.191273
8 1 0 -0.813635 -1.300019 1.331251
9 6 0 1.431699 0.000039 0.259799
10 1 0 1.824650 -0.000306 1.277065
11 6 0 0.951526 1.218398 -0.254377
12 1 0 0.814341 1.299851 -1.331228
13 1 0 1.310937 2.145644 0.191485
14 6 0 0.947668 -1.218527 -0.253937
15 1 0 1.308673 -2.145567 0.191270
16 1 0 0.813535 -1.300072 -1.331254
---------------------------------------------------------------------
Rotational constants (GHZ): 4.5157156 4.0731742 2.4601224
1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\6-31G(d)\C6H10\SCAN-USER-1\08-Mar-2013
\0\\# opt b3lyp/6-31g(d) scrf=check geom=connectivity\\Activation1\\0,
1\C,-1.431697,0.000152,-0.259797\H,-1.824672,-0.000158,-1.277054\C,-0.
951429,1.218474,0.254378\H,-0.814235,1.299922,1.331228\H,-1.310758,2.1
45747,-0.191494\C,-0.947764,-1.218456,0.253935\H,-1.308852,-2.145463,-
0.191273\H,-0.813637,-1.300017,1.331251\C,1.431699,0.000036,0.259799\H
,1.82465,-0.000309,1.277065\C,0.951529,1.218396,-0.254377\H,0.814344,1
.29985,-1.331228\H,1.310941,2.145642,0.191485\C,0.947666,-1.218529,-0.
253937\H,1.308669,-2.145569,0.19127\H,0.813533,-1.300073,-1.331254\\Ve
rsion=EM64L-G09RevC.01\State=1-A\HF=-234.5569854\RMSD=4.672e-09\RMSF=1
.664e-04\Dipole=-0.0000088,-0.0003031,-0.0000007\Quadrupole=-3.1993295
,1.926939,1.2723905,0.0002231,1.2420643,-0.0000633\PG=C01 [X(C6H10)]\\
@
WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT
ANYTHING.
T. A. EDISON.
Job cpu time: 0 days 0 hours 1 minutes 11.1 seconds.
File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Fri Mar 8 15:36:30 2013.