Log. File1C6H10
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73685/Gau-9755.inp -scrdir=/home/scan-user-1/run/73685/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 9756.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
******************************************
Gaussian 09: EM64L-G09RevC.01 23-Sep-2011
4-Mar-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.3949019.cx1b/rwf
--------------------------------
# opt hf/3-21g geom=connectivity
--------------------------------
1/18=20,19=15,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3;
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;
1/18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=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;
----------
react_anti
----------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C -0.10064 0.43052 0.37184
C 0.51937 -0.94261 0.05292
H 0.28416 1.16208 -0.30761
H 0.14742 0.70965 1.37456
H 0.13457 -1.67417 0.73237
H 0.27131 -1.22174 -0.9498
C -1.6315 0.34899 0.22547
C -2.33597 1.44533 -0.14647
H -2.13894 -0.57326 0.41744
H -3.39962 1.38869 -0.24816
H -1.82854 2.36759 -0.33844
C 2.05023 -0.86109 0.19929
C 2.84654 -1.65353 -0.55866
H 2.48515 -0.17877 0.89942
H 3.91019 -1.59689 -0.45697
H 2.41163 -2.33585 -1.25879
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.54 estimate D2E/DX2 !
! R2 R(1,3) 1.07 estimate D2E/DX2 !
! R3 R(1,4) 1.07 estimate D2E/DX2 !
! R4 R(1,7) 1.54 estimate D2E/DX2 !
! R5 R(2,5) 1.07 estimate D2E/DX2 !
! R6 R(2,6) 1.07 estimate D2E/DX2 !
! R7 R(2,12) 1.54 estimate D2E/DX2 !
! R8 R(7,8) 1.3552 estimate D2E/DX2 !
! R9 R(7,9) 1.07 estimate D2E/DX2 !
! R10 R(8,10) 1.07 estimate D2E/DX2 !
! R11 R(8,11) 1.07 estimate D2E/DX2 !
! R12 R(12,13) 1.3552 estimate D2E/DX2 !
! R13 R(12,14) 1.07 estimate D2E/DX2 !
! R14 R(13,15) 1.07 estimate D2E/DX2 !
! R15 R(13,16) 1.07 estimate D2E/DX2 !
! A1 A(2,1,3) 109.4712 estimate D2E/DX2 !
! A2 A(2,1,4) 109.4712 estimate D2E/DX2 !
! A3 A(2,1,7) 109.4712 estimate D2E/DX2 !
! A4 A(3,1,4) 109.4712 estimate D2E/DX2 !
! A5 A(3,1,7) 109.4712 estimate D2E/DX2 !
! A6 A(4,1,7) 109.4712 estimate D2E/DX2 !
! A7 A(1,2,5) 109.4712 estimate D2E/DX2 !
! A8 A(1,2,6) 109.4712 estimate D2E/DX2 !
! A9 A(1,2,12) 109.4712 estimate D2E/DX2 !
! A10 A(5,2,6) 109.4712 estimate D2E/DX2 !
! A11 A(5,2,12) 109.4712 estimate D2E/DX2 !
! A12 A(6,2,12) 109.4712 estimate D2E/DX2 !
! A13 A(1,7,8) 120.0 estimate D2E/DX2 !
! A14 A(1,7,9) 120.0 estimate D2E/DX2 !
! A15 A(8,7,9) 120.0 estimate D2E/DX2 !
! A16 A(7,8,10) 120.0 estimate D2E/DX2 !
! A17 A(7,8,11) 120.0 estimate D2E/DX2 !
! A18 A(10,8,11) 120.0 estimate D2E/DX2 !
! A19 A(2,12,13) 120.0 estimate D2E/DX2 !
! A20 A(2,12,14) 120.0 estimate D2E/DX2 !
! A21 A(13,12,14) 120.0 estimate D2E/DX2 !
! A22 A(12,13,15) 120.0 estimate D2E/DX2 !
! A23 A(12,13,16) 120.0 estimate D2E/DX2 !
! A24 A(15,13,16) 120.0 estimate D2E/DX2 !
! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 !
! D2 D(3,1,2,6) -60.0 estimate D2E/DX2 !
! D3 D(3,1,2,12) 60.0 estimate D2E/DX2 !
! D4 D(4,1,2,5) 60.0 estimate D2E/DX2 !
! D5 D(4,1,2,6) 180.0 estimate D2E/DX2 !
! D6 D(4,1,2,12) -60.0 estimate D2E/DX2 !
! D7 D(7,1,2,5) -60.0 estimate D2E/DX2 !
! D8 D(7,1,2,6) 60.0 estimate D2E/DX2 !
! D9 D(7,1,2,12) -180.0 estimate D2E/DX2 !
! D10 D(2,1,7,8) -150.0 estimate D2E/DX2 !
! D11 D(2,1,7,9) 30.0 estimate D2E/DX2 !
! D12 D(3,1,7,8) -30.0 estimate D2E/DX2 !
! D13 D(3,1,7,9) 150.0 estimate D2E/DX2 !
! D14 D(4,1,7,8) 90.0 estimate D2E/DX2 !
! D15 D(4,1,7,9) -90.0 estimate D2E/DX2 !
! D16 D(1,2,12,13) -150.0 estimate D2E/DX2 !
! D17 D(1,2,12,14) 30.0 estimate D2E/DX2 !
! D18 D(5,2,12,13) 90.0 estimate D2E/DX2 !
! D19 D(5,2,12,14) -90.0 estimate D2E/DX2 !
! D20 D(6,2,12,13) -30.0 estimate D2E/DX2 !
! D21 D(6,2,12,14) 150.0 estimate D2E/DX2 !
! D22 D(1,7,8,10) -179.9999 estimate D2E/DX2 !
! D23 D(1,7,8,11) 0.0 estimate D2E/DX2 !
! D24 D(9,7,8,10) 0.0001 estimate D2E/DX2 !
! D25 D(9,7,8,11) 180.0 estimate D2E/DX2 !
! D26 D(2,12,13,15) 179.9999 estimate D2E/DX2 !
! D27 D(2,12,13,16) -0.0001 estimate D2E/DX2 !
! D28 D(14,12,13,15) -0.0001 estimate D2E/DX2 !
! D29 D(14,12,13,16) 179.9999 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
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 -0.100641 0.430517 0.371836
2 6 0 0.519372 -0.942610 0.052923
3 1 0 0.284157 1.162082 -0.307608
4 1 0 0.147421 0.709653 1.374557
5 1 0 0.134574 -1.674174 0.732367
6 1 0 0.271310 -1.221745 -0.949797
7 6 0 -1.631501 0.348993 0.225473
8 6 0 -2.335970 1.445329 -0.146466
9 1 0 -2.138935 -0.573263 0.417444
10 1 0 -3.399620 1.388686 -0.248158
11 1 0 -1.828535 2.367586 -0.338436
12 6 0 2.050232 -0.861085 0.199287
13 6 0 2.846545 -1.653531 -0.558660
14 1 0 2.485152 -0.178765 0.899418
15 1 0 3.910194 -1.596887 -0.456967
16 1 0 2.411625 -2.335852 -1.258790
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.540000 0.000000
3 H 1.070000 2.148263 0.000000
4 H 1.070000 2.148263 1.747303 0.000000
5 H 2.148263 1.070000 3.024610 2.468846 0.000000
6 H 2.148263 1.070000 2.468846 3.024610 1.747303
7 C 1.540000 2.514809 2.148263 2.148263 2.732978
8 C 2.509019 3.727598 2.640315 3.003658 4.075197
9 H 2.272510 2.708485 3.067328 2.790944 2.545589
10 H 3.490808 4.569911 3.691219 3.959266 4.778395
11 H 2.691159 4.077159 2.432624 3.096368 4.619116
12 C 2.514809 1.540000 2.732978 2.732978 2.148263
13 C 3.727598 2.509019 3.815302 4.075197 3.003658
14 H 2.708485 2.272510 2.845902 2.545589 2.790944
15 H 4.569911 3.490808 4.558767 4.778395 3.959267
16 H 4.077159 2.691159 4.203143 4.619117 3.096367
6 7 8 9 10
6 H 0.000000
7 C 2.732978 0.000000
8 C 3.815302 1.355200 0.000000
9 H 2.845902 1.070000 2.105120 0.000000
10 H 4.558768 2.105120 1.070000 2.425200 0.000000
11 H 4.203142 2.105120 1.070000 3.052261 1.853294
12 C 2.148263 3.875582 4.967682 4.204707 5.912915
13 C 2.640315 4.967682 6.052379 5.193724 6.954572
14 H 3.067328 4.204707 5.193724 4.665845 6.197126
15 H 3.691218 5.912914 6.954571 6.197126 7.898774
16 H 2.432625 5.075264 6.170434 5.159853 6.975968
11 12 13 14 15
11 H 0.000000
12 C 5.075264 0.000000
13 C 6.170434 1.355200 0.000000
14 H 5.159853 1.070000 2.105120 0.000000
15 H 6.975967 2.105120 1.070000 2.425200 0.000000
16 H 6.399089 2.105120 1.070000 3.052261 1.853294
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 0.609191 -0.470942 0.204111
2 6 0 -0.609191 0.470942 0.204111
3 1 0 0.582871 -1.088146 -0.669540
4 1 0 0.582871 -1.088145 1.077763
5 1 0 -0.582871 1.088146 1.077762
6 1 0 -0.582871 1.088145 -0.669541
7 6 0 1.903335 0.363799 0.204111
8 6 0 3.023687 -0.123051 -0.382708
9 1 0 1.917937 1.328173 0.667434
10 1 0 3.922865 0.456930 -0.382706
11 1 0 3.009085 -1.087426 -0.846031
12 6 0 -1.903335 -0.363798 0.204111
13 6 0 -3.023687 0.123050 -0.382708
14 1 0 -1.917937 -1.328173 0.667435
15 1 0 -3.922865 -0.456932 -0.382708
16 1 0 -3.009085 1.087426 -0.846030
---------------------------------------------------------------------
Rotational constants (GHZ): 16.0999520 1.3136140 1.2848888
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.0228519969 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.680423479 A.U. after 11 cycles
Convg = 0.7195D-08 -V/T = 2.0024
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -11.17761 -11.17751 -11.16602 -11.16583 -11.15995
Alpha occ. eigenvalues -- -11.15994 -1.09383 -1.04186 -0.97176 -0.85573
Alpha occ. eigenvalues -- -0.77254 -0.75277 -0.65248 -0.62227 -0.61742
Alpha occ. eigenvalues -- -0.58844 -0.55740 -0.51442 -0.50399 -0.49459
Alpha occ. eigenvalues -- -0.45867 -0.35687 -0.34904
Alpha virt. eigenvalues -- 0.16996 0.18885 0.29298 0.29461 0.30255
Alpha virt. eigenvalues -- 0.30795 0.31699 0.35652 0.35941 0.37417
Alpha virt. eigenvalues -- 0.39395 0.40500 0.46049 0.46931 0.51298
Alpha virt. eigenvalues -- 0.57752 0.58218 0.89232 0.89316 0.94466
Alpha virt. eigenvalues -- 0.97273 0.98685 0.99860 1.00682 1.04619
Alpha virt. eigenvalues -- 1.05212 1.09373 1.10220 1.10698 1.16028
Alpha virt. eigenvalues -- 1.16701 1.19863 1.29642 1.33253 1.35056
Alpha virt. eigenvalues -- 1.37459 1.39303 1.39882 1.42713 1.44493
Alpha virt. eigenvalues -- 1.45553 1.54248 1.56020 1.62367 1.66550
Alpha virt. eigenvalues -- 1.75193 1.76033 2.02404 2.05148 2.16834
Alpha virt. eigenvalues -- 2.57586
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.451894 0.235495 0.390349 0.385055 -0.047788 -0.043420
2 C 0.235495 5.451894 -0.043420 -0.047788 0.385055 0.390349
3 H 0.390349 -0.043420 0.482023 -0.022764 0.003161 -0.001327
4 H 0.385055 -0.047788 -0.022764 0.500974 -0.001736 0.003161
5 H -0.047788 0.385055 0.003161 -0.001736 0.500974 -0.022764
6 H -0.043420 0.390349 -0.001327 0.003161 -0.022764 0.482023
7 C 0.277474 -0.079922 -0.044267 -0.046700 -0.000954 0.000213
8 C -0.085221 0.002988 -0.000123 -0.001315 0.000064 0.000156
9 H -0.032732 -0.002079 0.001708 0.001077 0.001798 0.000480
10 H 0.002660 -0.000073 0.000062 -0.000060 0.000001 -0.000003
11 H -0.001515 0.000022 0.001594 0.000265 0.000001 0.000007
12 C -0.079922 0.277474 0.000213 -0.000954 -0.046700 -0.044267
13 C 0.002988 -0.085221 0.000156 0.000064 -0.001315 -0.000123
14 H -0.002079 -0.032732 0.000480 0.001798 0.001077 0.001708
15 H -0.000073 0.002660 -0.000003 0.000001 -0.000060 0.000062
16 H 0.000022 -0.001515 0.000007 0.000001 0.000265 0.001594
7 8 9 10 11 12
1 C 0.277474 -0.085221 -0.032732 0.002660 -0.001515 -0.079922
2 C -0.079922 0.002988 -0.002079 -0.000073 0.000022 0.277474
3 H -0.044267 -0.000123 0.001708 0.000062 0.001594 0.000213
4 H -0.046700 -0.001315 0.001077 -0.000060 0.000265 -0.000954
5 H -0.000954 0.000064 0.001798 0.000001 0.000001 -0.046700
6 H 0.000213 0.000156 0.000480 -0.000003 0.000007 -0.044267
7 C 5.279350 0.540279 0.398170 -0.051098 -0.054058 0.004623
8 C 0.540279 5.213507 -0.038747 0.393695 0.400240 -0.000070
9 H 0.398170 -0.038747 0.446715 -0.001298 0.001977 0.000011
10 H -0.051098 0.393695 -0.001298 0.465166 -0.018942 0.000000
11 H -0.054058 0.400240 0.001977 -0.018942 0.462601 0.000000
12 C 0.004623 -0.000070 0.000011 0.000000 0.000000 5.279350
13 C -0.000070 0.000000 -0.000001 0.000000 0.000000 0.540279
14 H 0.000011 -0.000001 0.000002 0.000000 0.000000 0.398170
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.051098
16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.054058
13 14 15 16
1 C 0.002988 -0.002079 -0.000073 0.000022
2 C -0.085221 -0.032732 0.002660 -0.001515
3 H 0.000156 0.000480 -0.000003 0.000007
4 H 0.000064 0.001798 0.000001 0.000001
5 H -0.001315 0.001077 -0.000060 0.000265
6 H -0.000123 0.001708 0.000062 0.001594
7 C -0.000070 0.000011 0.000000 0.000000
8 C 0.000000 -0.000001 0.000000 0.000000
9 H -0.000001 0.000002 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000
12 C 0.540279 0.398170 -0.051098 -0.054058
13 C 5.213507 -0.038747 0.393695 0.400240
14 H -0.038747 0.446715 -0.001298 0.001977
15 H 0.393695 -0.001298 0.465166 -0.018942
16 H 0.400240 0.001977 -0.018942 0.462601
Mulliken atomic charges:
1
1 C -0.453186
2 C -0.453186
3 H 0.232151
4 H 0.228921
5 H 0.228921
6 H 0.232151
7 C -0.223050
8 C -0.425453
9 H 0.222919
10 H 0.209889
11 H 0.207809
12 C -0.223050
13 C -0.425453
14 H 0.222919
15 H 0.209889
16 H 0.207809
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.007886
2 C 0.007886
7 C -0.000132
8 C -0.007755
12 C -0.000132
13 C -0.007755
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 941.9853
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.1391 Tot= 0.1391
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -39.5340 YY= -37.1809 ZZ= -40.8261
XY= 0.7803 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.3537 YY= 1.9994 ZZ= -1.6458
XY= 0.7803 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4852 XYY= 0.0000
XXY= 0.0000 XXZ= -6.7503 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.5815 XYZ= 6.0353
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -1076.4795 YYYY= -105.2096 ZZZZ= -82.5186 XXXY= 23.1747
XXXZ= 0.0001 YYYX= 0.7668 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -196.3023 XXZZ= -218.3434 YYZZ= -28.2538
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.3463
N-N= 2.110228519969D+02 E-N=-9.601092189819D+02 KE= 2.311245366902D+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 -0.027803924 -0.024095112 -0.005645424
2 6 0.027337561 0.022551915 0.011382887
3 1 0.003026645 0.007655832 -0.004042286
4 1 0.003427920 0.003217787 0.010234107
5 1 -0.004797596 -0.007749658 0.006615732
6 1 -0.002070237 -0.004491302 -0.007723631
7 6 -0.009203909 0.058447845 -0.014749597
8 6 0.020896696 -0.048134857 0.014492022
9 1 0.001992212 -0.003976549 0.002382369
10 1 -0.002317688 0.005190341 -0.001258691
11 1 -0.003116234 0.003752603 -0.001923722
12 6 0.013682208 -0.043630135 -0.040343783
13 6 -0.024775022 0.035302369 0.033220415
14 1 -0.002487923 0.002336395 0.003716021
15 1 0.002689290 -0.003960885 -0.003312833
16 1 0.003520001 -0.002416588 -0.003043585
-------------------------------------------------------------------
Cartesian Forces: Max 0.058447845 RMS 0.018669685
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.042847564 RMS 0.009129283
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.
ITU= 0
Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215
Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356
Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669
Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983
Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.53930 0.53930
RFO step: Lambda=-1.52241071D-02 EMin= 2.36824034D-03
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.04859809 RMS(Int)= 0.00198805
Iteration 2 RMS(Cart)= 0.00257178 RMS(Int)= 0.00009905
Iteration 3 RMS(Cart)= 0.00000443 RMS(Int)= 0.00009900
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009900
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91018 0.00700 0.00000 0.02331 0.02331 2.93349
R2 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495
R3 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097
R4 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052
R5 2.02201 0.01122 0.00000 0.02897 0.02897 2.05097
R6 2.02201 0.00889 0.00000 0.02294 0.02294 2.04495
R7 2.91018 -0.00891 0.00000 -0.02966 -0.02966 2.88052
R8 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369
R9 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952
R10 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755
R11 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743
R12 2.56096 -0.04285 0.00000 -0.07727 -0.07727 2.48369
R13 2.02201 0.00291 0.00000 0.00751 0.00751 2.02952
R14 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755
R15 2.02201 0.00210 0.00000 0.00542 0.00542 2.02743
A1 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476
A2 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90136
A3 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551
A4 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287
A5 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512
A6 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296
A7 1.91063 -0.00299 0.00000 -0.00906 -0.00928 1.90135
A8 1.91063 -0.00234 0.00000 -0.00582 -0.00587 1.90476
A9 1.91063 0.01149 0.00000 0.05506 0.05488 1.96551
A10 1.91063 0.00067 0.00000 -0.01751 -0.01777 1.89287
A11 1.91063 -0.00299 0.00000 -0.00741 -0.00767 1.90296
A12 1.91063 -0.00385 0.00000 -0.01527 -0.01551 1.89512
A13 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133
A14 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793
A15 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392
A16 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756
A17 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034
A18 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527
A19 2.09440 0.01575 0.00000 0.06694 0.06694 2.16133
A20 2.09440 -0.01190 0.00000 -0.05646 -0.05647 2.03793
A21 2.09440 -0.00384 0.00000 -0.01048 -0.01048 2.08392
A22 2.09440 0.00406 0.00000 0.02317 0.02317 2.11756
A23 2.09440 0.00279 0.00000 0.01595 0.01595 2.11034
A24 2.09440 -0.00685 0.00000 -0.03912 -0.03912 2.05527
D1 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105
D2 -1.04720 -0.00226 0.00000 -0.02998 -0.03004 -1.07724
D3 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867
D4 1.04720 0.00262 0.00000 0.03112 0.03114 1.07833
D5 3.14159 0.00018 0.00000 0.00057 0.00055 -3.14105
D6 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513
D7 -1.04720 0.00108 0.00000 0.01203 0.01207 -1.03513
D8 1.04720 -0.00136 0.00000 -0.01852 -0.01852 1.02867
D9 3.14159 -0.00047 0.00000 -0.00706 -0.00700 3.13459
D10 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448
D11 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104
D12 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305
D13 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247
D14 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616
D15 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151
D16 -2.61799 0.00065 0.00000 0.04340 0.04351 -2.57448
D17 0.52360 0.00076 0.00000 0.04737 0.04744 0.57104
D18 1.57080 -0.00090 0.00000 0.02532 0.02536 1.59616
D19 -1.57080 -0.00079 0.00000 0.02928 0.02929 -1.54151
D20 -0.52360 0.00247 0.00000 0.06065 0.06055 -0.46305
D21 2.61799 0.00257 0.00000 0.06461 0.06448 2.68247
D22 -3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177
D23 0.00000 0.00054 0.00000 0.01345 0.01348 0.01348
D24 0.00000 0.00027 0.00000 0.00582 0.00580 0.00580
D25 3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214
D26 3.14159 0.00038 0.00000 0.00979 0.00982 -3.13177
D27 0.00000 0.00054 0.00000 0.01345 0.01348 0.01348
D28 0.00000 0.00027 0.00000 0.00583 0.00580 0.00580
D29 3.14159 0.00043 0.00000 0.00948 0.00945 -3.13214
Item Value Threshold Converged?
Maximum Force 0.042848 0.000450 NO
RMS Force 0.009129 0.000300 NO
Maximum Displacement 0.160080 0.001800 NO
RMS Displacement 0.048375 0.001200 NO
Predicted change in Energy=-8.187810D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.115001 0.430843 0.371774
2 6 0 0.533580 -0.943442 0.054871
3 1 0 0.280152 1.174673 -0.307635
4 1 0 0.145955 0.718187 1.385318
5 1 0 0.134748 -1.686988 0.737520
6 1 0 0.275781 -1.232797 -0.955494
7 6 0 -1.633156 0.407556 0.236988
8 6 0 -2.348996 1.437992 -0.154404
9 1 0 -2.126621 -0.513602 0.484737
10 1 0 -3.417902 1.379539 -0.226590
11 1 0 -1.880562 2.367049 -0.416075
12 6 0 2.052506 -0.917603 0.180169
13 6 0 2.860310 -1.643748 -0.559816
14 1 0 2.465267 -0.263476 0.925264
15 1 0 3.924633 -1.600462 -0.431239
16 1 0 2.474691 -2.298788 -1.316962
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.552335 0.000000
3 H 1.082139 2.163804 0.000000
4 H 1.085328 2.163643 1.758544 0.000000
5 H 2.163643 1.085328 3.050015 2.490910 0.000000
6 H 2.163804 1.082139 2.493121 3.050015 1.758544
7 C 1.524304 2.559903 2.132095 2.140184 2.786239
8 C 2.506381 3.744899 2.646741 3.018881 4.090233
9 H 2.225163 2.728775 3.044779 2.737326 2.560180
10 H 3.488154 4.592349 3.704611 3.966953 4.791077
11 H 2.736203 4.124224 2.470264 3.173411 4.671988
12 C 2.559903 1.524304 2.785105 2.786239 2.140185
13 C 3.744899 2.506381 3.829401 4.090233 3.018881
14 H 2.728775 2.225163 2.891892 2.560180 2.737326
15 H 4.592349 3.488154 4.582455 4.791077 3.966953
16 H 4.124224 2.736203 4.230801 4.671988 3.173411
6 7 8 9 10
6 H 0.000000
7 C 2.785105 0.000000
8 C 3.829401 1.314311 0.000000
9 H 2.891892 1.073974 2.065592 0.000000
10 H 4.582455 2.084460 1.072934 2.399454 0.000000
11 H 4.230801 2.080220 1.072870 3.028227 1.836980
12 C 2.132095 3.917062 5.003397 4.209641 5.947073
13 C 2.646741 5.003397 6.066165 5.218985 6.976192
14 H 3.044779 4.209641 5.218985 4.619747 6.215943
15 H 3.704611 5.947073 6.976192 6.215943 7.926860
16 H 2.470264 5.158825 6.211524 5.254054 7.031477
11 12 13 14 15
11 H 0.000000
12 C 5.158824 0.000000
13 C 6.211524 1.314311 0.000000
14 H 5.254054 1.073974 2.065592 0.000000
15 H 7.031476 2.084460 1.072934 2.399454 0.000000
16 H 6.445919 2.080220 1.072870 3.028227 1.836980
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 0.623218 -0.462639 0.206763
2 6 0 -0.623218 0.462639 0.206762
3 1 0 0.595454 -1.095147 -0.670841
4 1 0 0.591910 -1.095810 1.087700
5 1 0 -0.591910 1.095811 1.087699
6 1 0 -0.595454 1.095147 -0.670841
7 6 0 1.932579 0.317780 0.201834
8 6 0 3.031428 -0.100163 -0.385759
9 1 0 1.936043 1.259862 0.717479
10 1 0 3.934433 0.478552 -0.356472
11 1 0 3.052853 -1.033227 -0.914893
12 6 0 -1.932579 -0.317780 0.201834
13 6 0 -3.031428 0.100163 -0.385759
14 1 0 -1.936043 -1.259862 0.717479
15 1 0 -3.934433 -0.478553 -0.356471
16 1 0 -3.052853 1.033227 -0.914893
---------------------------------------------------------------------
Rotational constants (GHZ): 16.6799297 1.2947869 1.2732418
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 211.3483125363 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.688587659 A.U. after 11 cycles
Convg = 0.4364D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.004675018 -0.004779366 -0.002448302
2 6 0.004792975 0.005169680 0.000997157
3 1 0.002317376 0.001847584 0.001167505
4 1 0.001139844 0.000169786 0.000713341
5 1 -0.001226462 -0.000456466 0.000352556
6 1 -0.002390040 -0.002088000 -0.000273645
7 6 0.006469224 -0.001043130 -0.000006539
8 6 0.000144847 -0.001589017 -0.000647511
9 1 0.000493546 -0.002038415 0.002139750
10 1 -0.000118626 0.002156603 -0.000328790
11 1 -0.002098298 0.002254361 -0.001103578
12 6 -0.006431289 0.001168654 -0.000460251
13 6 -0.000109913 0.001704605 0.000217655
14 1 -0.000892517 0.000718323 0.002768504
15 1 0.000254111 -0.001708308 -0.001337989
16 1 0.002330241 -0.001486894 -0.001749862
-------------------------------------------------------------------
Cartesian Forces: Max 0.006469224 RMS 0.002354372
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.004871730 RMS 0.001852890
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 -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -8.16D-03 DEPred=-8.19D-03 R= 9.97D-01
SS= 1.41D+00 RLast= 2.75D-01 DXNew= 5.0454D-01 8.2455D-01
Trust test= 9.97D-01 RLast= 2.75D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01244
Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03994
Eigenvalues --- 0.03998 0.05282 0.05323 0.09180 0.09215
Eigenvalues --- 0.12742 0.12751 0.14664 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16030 0.20939 0.22000
Eigenvalues --- 0.22014 0.23578 0.27772 0.28519 0.29053
Eigenvalues --- 0.36626 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37416
Eigenvalues --- 0.53930 0.60771
RFO step: Lambda=-2.57020443D-03 EMin= 2.34630954D-03
Quartic linear search produced a step of 0.05576.
Iteration 1 RMS(Cart)= 0.12253924 RMS(Int)= 0.00755739
Iteration 2 RMS(Cart)= 0.00997610 RMS(Int)= 0.00004733
Iteration 3 RMS(Cart)= 0.00004252 RMS(Int)= 0.00003335
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003335
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.93349 -0.00431 0.00130 -0.01501 -0.01371 2.91978
R2 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065
R3 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606
R4 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054
R5 2.05097 0.00099 0.00162 0.00348 0.00509 2.05606
R6 2.04495 0.00138 0.00128 0.00442 0.00570 2.05065
R7 2.88052 -0.00487 -0.00165 -0.01833 -0.01998 2.86054
R8 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491
R9 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571
R10 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807
R11 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149
R12 2.48369 0.00396 -0.00431 0.00553 0.00122 2.48491
R13 2.02952 0.00202 0.00042 0.00578 0.00620 2.03571
R14 2.02755 0.00002 0.00031 0.00021 0.00052 2.02807
R15 2.02743 0.00131 0.00030 0.00376 0.00406 2.03149
A1 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693
A2 1.90136 0.00075 -0.00052 -0.00270 -0.00324 1.89811
A3 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702
A4 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832
A5 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609
A6 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563
A7 1.90135 0.00075 -0.00052 -0.00270 -0.00324 1.89811
A8 1.90476 0.00041 -0.00033 0.00250 0.00217 1.90693
A9 1.96551 -0.00321 0.00306 -0.01154 -0.00849 1.95702
A10 1.89287 -0.00128 -0.00099 -0.01351 -0.01455 1.87832
A11 1.90296 0.00105 -0.00043 0.00314 0.00267 1.90563
A12 1.89512 0.00230 -0.00086 0.02184 0.02096 1.91609
A13 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737
A14 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675
A15 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890
A16 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504
A17 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812
A18 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002
A19 2.16133 0.00231 0.00373 0.01234 0.01604 2.17737
A20 2.03793 -0.00293 -0.00315 -0.01800 -0.02118 2.01675
A21 2.08392 0.00061 -0.00058 0.00561 0.00499 2.08890
A22 2.11756 0.00089 0.00129 0.00619 0.00748 2.12504
A23 2.11034 0.00259 0.00089 0.01690 0.01778 2.12812
A24 2.05527 -0.00348 -0.00218 -0.02307 -0.02526 2.03002
D1 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069
D2 -1.07724 -0.00127 -0.00168 -0.01608 -0.01775 -1.09499
D3 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338
D4 1.07833 0.00046 0.00174 0.01672 0.01847 1.09680
D5 -3.14105 -0.00040 0.00003 0.00032 0.00036 -3.14069
D6 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232
D7 -1.03513 0.00070 0.00067 0.02214 0.02281 -1.01232
D8 1.02867 -0.00017 -0.00103 0.00574 0.00470 1.03338
D9 3.13459 0.00093 -0.00039 0.02756 0.02715 -3.12144
D10 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857
D11 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244
D12 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544
D13 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557
D14 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984
D15 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233
D16 -2.57448 0.00054 0.00243 0.14343 0.14591 -2.42857
D17 0.57104 0.00076 0.00265 0.15880 0.16141 0.73244
D18 1.59616 0.00095 0.00141 0.15221 0.15368 1.74984
D19 -1.54151 0.00117 0.00163 0.16758 0.16918 -1.37233
D20 -0.46305 0.00058 0.00338 0.15420 0.15760 -0.30544
D21 2.68247 0.00080 0.00360 0.16956 0.17310 2.85557
D22 -3.13177 0.00043 0.00055 0.01882 0.01943 -3.11234
D23 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778
D24 0.00580 0.00019 0.00032 0.00302 0.00328 0.00907
D25 -3.13214 0.00005 0.00053 -0.00231 -0.00184 -3.13398
D26 -3.13177 0.00043 0.00055 0.01882 0.01943 -3.11234
D27 0.01348 0.00028 0.00075 0.01349 0.01431 0.02778
D28 0.00580 0.00019 0.00032 0.00302 0.00328 0.00907
D29 -3.13214 0.00005 0.00053 -0.00231 -0.00184 -3.13398
Item Value Threshold Converged?
Maximum Force 0.004872 0.000450 NO
RMS Force 0.001853 0.000300 NO
Maximum Displacement 0.460037 0.001800 NO
RMS Displacement 0.122972 0.001200 NO
Predicted change in Energy=-1.761882D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.096016 0.428776 0.400366
2 6 0 0.510435 -0.955138 0.077449
3 1 0 0.320637 1.168638 -0.275334
4 1 0 0.190089 0.708614 1.412110
5 1 0 0.086729 -1.690267 0.758514
6 1 0 0.230680 -1.242033 -0.931012
7 6 0 -1.605890 0.428950 0.292356
8 6 0 -2.319598 1.399548 -0.234586
9 1 0 -2.101117 -0.435604 0.701956
10 1 0 -3.391752 1.361171 -0.262622
11 1 0 -1.862854 2.275039 -0.659516
12 6 0 2.018098 -0.962627 0.212660
13 6 0 2.841795 -1.569292 -0.613528
14 1 0 2.410506 -0.438278 1.067967
15 1 0 3.903487 -1.565533 -0.456781
16 1 0 2.490152 -2.097029 -1.481575
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.545082 0.000000
3 H 1.085157 2.161227 0.000000
4 H 1.088022 2.156852 1.753891 0.000000
5 H 2.156853 1.088022 3.049081 2.488474 0.000000
6 H 2.161227 1.085157 2.499868 3.049081 1.753891
7 C 1.513732 2.537856 2.140307 2.134854 2.751971
8 C 2.507962 3.694726 2.650626 3.080183 4.040249
9 H 2.204210 2.734983 3.064895 2.657665 2.522707
10 H 3.488665 4.550604 3.717399 4.007511 4.738547
11 H 2.766541 4.075495 2.477771 3.310573 4.640618
12 C 2.537856 1.513732 2.767996 2.751970 2.134854
13 C 3.694726 2.507962 3.737228 4.040249 3.080183
14 H 2.734982 2.204210 2.958748 2.522706 2.657665
15 H 4.550604 3.488665 4.510590 4.738546 4.007511
16 H 4.075495 2.766541 4.101998 4.640618 3.310574
6 7 8 9 10
6 H 0.000000
7 C 2.767996 0.000000
8 C 3.737228 1.314955 0.000000
9 H 2.958748 1.077254 2.071866 0.000000
10 H 4.510591 2.089579 1.073207 2.413411 0.000000
11 H 4.101998 2.092878 1.075018 3.042690 1.824885
12 C 2.140307 3.882798 4.959385 4.181518 5.906979
13 C 2.650626 4.959385 5.966371 5.239096 6.896946
14 H 3.064895 4.181518 5.239096 4.526446 6.218897
15 H 3.717399 5.906979 6.896945 6.218897 7.862811
16 H 2.477771 5.128836 6.075748 5.348635 6.931218
11 12 13 14 15
11 H 0.000000
12 C 5.128836 0.000000
13 C 6.075749 1.314955 0.000000
14 H 5.348634 1.077254 2.071866 0.000000
15 H 6.931218 2.089579 1.073207 2.413411 0.000000
16 H 6.224100 2.092878 1.075018 3.042690 1.824885
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 0.604803 -0.480659 0.232759
2 6 0 -0.604803 0.480660 0.232758
3 1 0 0.553229 -1.120836 -0.641929
4 1 0 0.544482 -1.118778 1.111939
5 1 0 -0.544482 1.118779 1.111937
6 1 0 -0.553229 1.120835 -0.641931
7 6 0 1.923601 0.262278 0.246885
8 6 0 2.982212 -0.076210 -0.455878
9 1 0 1.969623 1.114794 0.903828
10 1 0 3.903111 0.470827 -0.389031
11 1 0 2.974296 -0.915651 -1.127400
12 6 0 -1.923601 -0.262277 0.246886
13 6 0 -2.982212 0.076210 -0.455878
14 1 0 -1.969623 -1.114793 0.903830
15 1 0 -3.903110 -0.470828 -0.389031
16 1 0 -2.974296 0.915649 -1.127401
---------------------------------------------------------------------
Rotational constants (GHZ): 15.4937536 1.3154422 1.3105109
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 212.0453770418 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.690652113 A.U. after 12 cycles
Convg = 0.3979D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000874519 0.001225896 -0.001554779
2 6 0.001147756 -0.000321818 -0.001806659
3 1 -0.000043896 0.000187617 0.001118917
4 1 -0.000136517 -0.000481813 -0.000113121
5 1 0.000132359 0.000468071 0.000164212
6 1 -0.000117633 -0.000722080 0.000868256
7 6 0.002085876 -0.000749619 0.001728789
8 6 -0.000707514 0.000648550 -0.001548628
9 1 -0.000075653 0.000562783 0.000825874
10 1 -0.000120398 -0.000107020 -0.000403668
11 1 -0.000116119 -0.000203344 0.000238825
12 6 -0.002351192 -0.000128236 0.001535220
13 6 0.000958477 0.000181843 -0.001538756
14 1 -0.000026906 -0.000902148 0.000435851
15 1 0.000175409 0.000289033 -0.000273095
16 1 0.000070469 0.000052287 0.000322764
-------------------------------------------------------------------
Cartesian Forces: Max 0.002351192 RMS 0.000884211
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001448648 RMS 0.000506108
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
Update second derivatives using D2CorX and points 2 3
DE= -2.06D-03 DEPred=-1.76D-03 R= 1.17D+00
SS= 1.41D+00 RLast= 5.64D-01 DXNew= 8.4853D-01 1.6934D+00
Trust test= 1.17D+00 RLast= 5.64D-01 DXMaxT set to 8.49D-01
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00128 0.00237 0.00237 0.01260 0.01318
Eigenvalues --- 0.02681 0.02681 0.02682 0.02768 0.04006
Eigenvalues --- 0.04022 0.05334 0.05344 0.09108 0.09244
Eigenvalues --- 0.12676 0.12710 0.15839 0.15998 0.16000
Eigenvalues --- 0.16000 0.16003 0.16383 0.20993 0.21969
Eigenvalues --- 0.22000 0.23516 0.27416 0.28519 0.30569
Eigenvalues --- 0.37133 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37230 0.37316 0.37824
Eigenvalues --- 0.53930 0.59953
RFO step: Lambda=-1.35699728D-03 EMin= 1.28323481D-03
Quartic linear search produced a step of 0.82903.
Iteration 1 RMS(Cart)= 0.15709844 RMS(Int)= 0.03593900
Iteration 2 RMS(Cart)= 0.06572666 RMS(Int)= 0.00202376
Iteration 3 RMS(Cart)= 0.00318541 RMS(Int)= 0.00004478
Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00004469
Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004469
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.91978 0.00103 -0.01136 0.01167 0.00031 2.92009
R2 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120
R3 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782
R4 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539
R5 2.05606 -0.00027 0.00422 -0.00247 0.00176 2.05782
R6 2.05065 -0.00059 0.00473 -0.00418 0.00055 2.05120
R7 2.86054 -0.00112 -0.01656 0.00142 -0.01514 2.84539
R8 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767
R9 2.03571 -0.00010 0.00514 -0.00276 0.00237 2.03809
R10 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897
R11 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206
R12 2.48491 0.00145 0.00101 0.00175 0.00276 2.48767
R13 2.03571 -0.00010 0.00514 -0.00276 0.00237 2.03809
R14 2.02807 0.00013 0.00043 0.00048 0.00091 2.02897
R15 2.03149 -0.00031 0.00337 -0.00280 0.00057 2.03206
A1 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907
A2 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912
A3 1.95702 -0.00047 -0.00704 0.00200 -0.00506 1.95197
A4 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863
A5 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894
A6 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398
A7 1.89811 0.00033 -0.00269 0.00371 0.00101 1.89912
A8 1.90693 0.00008 0.00180 0.00035 0.00214 1.90907
A9 1.95702 -0.00047 -0.00704 0.00200 -0.00505 1.95197
A10 1.87832 -0.00023 -0.01206 0.00239 -0.00968 1.86863
A11 1.90563 -0.00006 0.00221 -0.00383 -0.00165 1.90398
A12 1.91609 0.00035 0.01738 -0.00452 0.01286 1.92894
A13 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766
A14 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633
A15 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916
A16 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999
A17 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499
A18 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816
A19 2.17737 0.00029 0.01329 -0.00286 0.01029 2.18766
A20 2.01675 -0.00007 -0.01756 0.00728 -0.01042 2.00633
A21 2.08890 -0.00021 0.00413 -0.00373 0.00025 2.08916
A22 2.12504 0.00014 0.00620 -0.00123 0.00495 2.12999
A23 2.12812 -0.00009 0.01474 -0.00786 0.00686 2.13499
A24 2.03002 -0.00005 -0.02094 0.00911 -0.01185 2.01816
D1 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152
D2 -1.09499 -0.00011 -0.01471 0.01403 -0.00068 -1.09567
D3 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714
D4 1.09680 -0.00003 0.01531 0.00368 0.01900 1.11581
D5 -3.14069 -0.00007 0.00030 0.00886 0.00916 -3.13152
D6 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872
D7 -1.01232 0.00011 0.01891 0.00469 0.02360 -0.98872
D8 1.03338 0.00008 0.00390 0.00987 0.01376 1.04714
D9 -3.12144 0.00026 0.02251 0.00570 0.02820 -3.09325
D10 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14132
D11 0.73244 0.00058 0.13381 0.12467 0.25847 0.99092
D12 -0.30544 0.00091 0.13066 0.16493 0.29559 -0.00986
D13 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238
D14 1.74984 0.00080 0.12740 0.16293 0.29035 2.04018
D15 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077
D16 -2.42857 0.00088 0.12096 0.16630 0.28726 -2.14132
D17 0.73244 0.00058 0.13381 0.12467 0.25847 0.99092
D18 1.74984 0.00080 0.12740 0.16293 0.29034 2.04018
D19 -1.37233 0.00050 0.14025 0.12131 0.26156 -1.11077
D20 -0.30544 0.00091 0.13066 0.16492 0.29559 -0.00986
D21 2.85557 0.00060 0.14351 0.12330 0.26680 3.12238
D22 -3.11234 -0.00051 0.01611 -0.04588 -0.02976 3.14108
D23 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935
D24 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925
D25 -3.13398 0.00005 -0.00153 0.01304 0.01150 -3.12248
D26 -3.11234 -0.00051 0.01610 -0.04587 -0.02976 3.14108
D27 0.02778 -0.00027 0.01186 -0.03031 -0.01844 0.00935
D28 0.00907 -0.00019 0.00272 -0.00253 0.00018 0.00925
D29 -3.13398 0.00005 -0.00153 0.01304 0.01150 -3.12248
Item Value Threshold Converged?
Maximum Force 0.001449 0.000450 NO
RMS Force 0.000506 0.000300 NO
Maximum Displacement 0.772424 0.001800 NO
RMS Displacement 0.217014 0.001200 NO
Predicted change in Energy=-1.876775D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.062987 0.427340 0.463824
2 6 0 0.468190 -0.984193 0.127360
3 1 0 0.380654 1.150115 -0.213652
4 1 0 0.258547 0.692957 1.469745
5 1 0 0.009791 -1.702669 0.805206
6 1 0 0.161353 -1.254314 -0.878165
7 6 0 -1.565711 0.491672 0.394068
8 6 0 -2.258270 1.312057 -0.367698
9 1 0 -2.081196 -0.212498 1.027791
10 1 0 -3.331925 1.312132 -0.375835
11 1 0 -1.788027 2.018628 -1.027958
12 6 0 1.965628 -1.066019 0.262164
13 6 0 2.797730 -1.424684 -0.692783
14 1 0 2.350775 -0.793108 1.231887
15 1 0 3.859464 -1.464203 -0.537992
16 1 0 2.461366 -1.688279 -1.679540
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.545245 0.000000
3 H 1.085447 2.163151 0.000000
4 H 1.088951 2.158420 1.748637 0.000000
5 H 2.158420 1.088951 3.051883 2.498502 0.000000
6 H 2.163151 1.085447 2.504186 3.051883 1.748637
7 C 1.505718 2.527066 2.142711 2.127326 2.732466
8 C 2.508669 3.598810 2.648372 3.177082 3.950744
9 H 2.191032 2.811700 3.075484 2.547463 2.577282
10 H 3.489103 4.468466 3.719650 4.084242 4.653058
11 H 2.780895 3.929658 2.473982 3.490615 4.521138
12 C 2.527066 1.505718 2.765826 2.732466 2.127326
13 C 3.598810 2.508669 3.563904 3.950744 3.177082
14 H 2.811700 2.191032 3.122031 2.577282 2.547463
15 H 4.468466 3.489103 4.363711 4.653058 4.084242
16 H 3.929658 2.780895 3.812437 4.521139 3.490615
6 7 8 9 10
6 H 0.000000
7 C 2.765826 0.000000
8 C 3.563904 1.316418 0.000000
9 H 3.122031 1.078510 2.074370 0.000000
10 H 4.363711 2.094138 1.073686 2.420534 0.000000
11 H 3.812436 2.098375 1.075320 3.047945 1.818797
12 C 2.142711 3.861885 4.888075 4.206122 5.841807
13 C 2.648372 4.888075 5.758347 5.313538 6.720363
14 H 3.075484 4.206122 5.313538 4.474498 6.269760
15 H 3.719650 5.841807 6.720364 6.269759 7.710409
16 H 2.473982 5.026866 5.744380 5.490213 6.653145
11 12 13 14 15
11 H 0.000000
12 C 5.026866 0.000000
13 C 5.744380 1.316418 0.000000
14 H 5.490213 1.078510 2.074370 0.000000
15 H 6.653145 2.094138 1.073686 2.420534 0.000000
16 H 5.676536 2.098375 1.075320 3.047945 1.818797
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 0.573476 -0.285742 -0.517756
2 6 0 -0.573476 -0.285742 0.517756
3 1 0 0.483463 0.588343 -1.154990
4 1 0 0.468412 -1.160226 -1.158110
5 1 0 -0.468412 -1.160226 1.158110
6 1 0 -0.483463 0.588344 1.154989
7 6 0 1.925567 -0.319525 0.143979
8 6 0 2.879057 0.572069 -0.025945
9 1 0 2.085300 -1.152293 0.810437
10 1 0 3.825883 0.495902 0.474575
11 1 0 2.758927 1.427466 -0.666398
12 6 0 -1.925567 -0.319525 -0.143979
13 6 0 -2.879057 0.572069 0.025945
14 1 0 -2.085300 -1.152294 -0.810436
15 1 0 -3.825883 0.495902 -0.474574
16 1 0 -2.758927 1.427466 0.666397
---------------------------------------------------------------------
Rotational constants (GHZ): 13.3129497 1.3832623 1.3538269
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 212.9139738324 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.692267174 A.U. after 13 cycles
Convg = 0.7715D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.002282042 0.004561173 0.000767625
2 6 -0.002184917 -0.004239783 -0.001962545
3 1 -0.000901265 -0.000885038 -0.000040481
4 1 -0.000094385 -0.000928421 -0.000505937
5 1 0.000131835 0.001052341 0.000045190
6 1 0.000860467 0.000750025 0.000542480
7 6 -0.002335009 -0.000956844 0.000135793
8 6 -0.000223671 -0.000057040 -0.001681897
9 1 -0.000303998 0.001384754 -0.000102335
10 1 0.000104435 -0.000785627 0.000696206
11 1 0.001047872 -0.000282507 0.001248044
12 6 0.002247156 0.000666155 0.000944805
13 6 0.000472055 0.000878799 -0.001373639
14 1 0.000371816 -0.001160334 -0.000731932
15 1 -0.000239896 0.000337461 0.000970258
16 1 -0.001234539 -0.000335115 0.001048365
-------------------------------------------------------------------
Cartesian Forces: Max 0.004561173 RMS 0.001361099
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.002131340 RMS 0.000775755
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 3 4
DE= -1.62D-03 DEPred=-1.88D-03 R= 8.61D-01
SS= 1.41D+00 RLast= 9.64D-01 DXNew= 1.4270D+00 2.8910D+00
Trust test= 8.61D-01 RLast= 9.64D-01 DXMaxT set to 1.43D+00
ITU= 1 1 1 0
Eigenvalues --- 0.00171 0.00237 0.00238 0.01265 0.01350
Eigenvalues --- 0.02681 0.02682 0.02718 0.02773 0.04007
Eigenvalues --- 0.04075 0.05333 0.05420 0.09075 0.09264
Eigenvalues --- 0.12693 0.12705 0.15972 0.16000 0.16000
Eigenvalues --- 0.16000 0.16004 0.16792 0.21424 0.21940
Eigenvalues --- 0.22000 0.23514 0.27629 0.28519 0.30659
Eigenvalues --- 0.37163 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37232 0.37275 0.37767
Eigenvalues --- 0.53930 0.60697
En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3
RFO step: Lambda=-1.04504621D-04.
DidBck=F Rises=F RFO-DIIS coefs: 1.28166 -0.28166
Iteration 1 RMS(Cart)= 0.10733845 RMS(Int)= 0.00574860
Iteration 2 RMS(Cart)= 0.00786866 RMS(Int)= 0.00004385
Iteration 3 RMS(Cart)= 0.00002587 RMS(Int)= 0.00004015
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004015
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.92009 0.00213 0.00009 0.00643 0.00651 2.92660
R2 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880
R3 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601
R4 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828
R5 2.05782 -0.00072 0.00049 -0.00230 -0.00181 2.05601
R6 2.05120 -0.00093 0.00015 -0.00255 -0.00240 2.04880
R7 2.84539 0.00166 -0.00427 0.00715 0.00289 2.84828
R8 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619
R9 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655
R10 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867
R11 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112
R12 2.48767 -0.00134 0.00078 -0.00226 -0.00148 2.48619
R13 2.03809 -0.00082 0.00067 -0.00221 -0.00154 2.03655
R14 2.02897 -0.00011 0.00026 -0.00055 -0.00030 2.02867
R15 2.03206 -0.00049 0.00016 -0.00110 -0.00094 2.03112
A1 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444
A2 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847
A3 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501
A4 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511
A5 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798
A6 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127
A7 1.89912 -0.00019 0.00028 -0.00095 -0.00065 1.89847
A8 1.90907 -0.00010 0.00060 -0.00520 -0.00463 1.90444
A9 1.95197 -0.00032 -0.00142 -0.00551 -0.00696 1.94501
A10 1.86863 0.00040 -0.00273 0.00921 0.00647 1.87511
A11 1.90398 0.00043 -0.00046 0.00775 0.00728 1.91127
A12 1.92894 -0.00018 0.00362 -0.00454 -0.00097 1.92798
A13 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18214
A14 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279
A15 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825
A16 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773
A17 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922
A18 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609
A19 2.18766 -0.00145 0.00290 -0.00837 -0.00552 2.18215
A20 2.00633 0.00152 -0.00294 0.00945 0.00646 2.01279
A21 2.08916 -0.00007 0.00007 -0.00093 -0.00091 2.08825
A22 2.12999 -0.00047 0.00139 -0.00354 -0.00226 2.12773
A23 2.13499 -0.00119 0.00193 -0.00759 -0.00577 2.12922
A24 2.01816 0.00166 -0.00334 0.01137 0.00792 2.02609
D1 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10292
D2 -1.09567 0.00060 -0.00019 0.03363 0.03341 -1.06225
D3 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148
D4 1.11581 -0.00003 0.00535 0.01844 0.02380 1.13961
D5 -3.13152 0.00028 0.00258 0.02604 0.02861 -3.10292
D6 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918
D7 -0.98872 -0.00023 0.00665 0.01288 0.01954 -0.96918
D8 1.04714 0.00009 0.00388 0.02047 0.02434 1.07148
D9 -3.09325 -0.00043 0.00794 0.00731 0.01527 -3.07797
D10 -2.14132 0.00030 0.08091 0.05860 0.13948 -2.00184
D11 0.99092 0.00038 0.07280 0.07732 0.15012 1.14104
D12 -0.00986 -0.00018 0.08325 0.04490 0.12813 0.11827
D13 3.12238 -0.00010 0.07515 0.06362 0.13878 -3.02203
D14 2.04018 0.00046 0.08178 0.05811 0.13989 2.18007
D15 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024
D16 -2.14132 0.00030 0.08091 0.05860 0.13948 -2.00184
D17 0.99092 0.00038 0.07280 0.07731 0.15012 1.14104
D18 2.04018 0.00046 0.08178 0.05811 0.13989 2.18007
D19 -1.11077 0.00054 0.07367 0.07683 0.15053 -0.96024
D20 -0.00986 -0.00018 0.08325 0.04490 0.12813 0.11827
D21 3.12238 -0.00010 0.07515 0.06361 0.13877 -3.02204
D22 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614
D23 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327
D24 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412
D25 -3.12248 -0.00066 0.00324 -0.03698 -0.03372 3.12699
D26 3.14108 0.00002 -0.00838 0.01438 0.00597 -3.13614
D27 0.00935 -0.00057 -0.00519 -0.01740 -0.02261 -0.01327
D28 0.00925 -0.00007 0.00005 -0.00521 -0.00513 0.00412
D29 -3.12248 -0.00066 0.00324 -0.03698 -0.03372 3.12699
Item Value Threshold Converged?
Maximum Force 0.002131 0.000450 NO
RMS Force 0.000776 0.000300 NO
Maximum Displacement 0.399214 0.001800 NO
RMS Displacement 0.106916 0.001200 NO
Predicted change in Energy=-3.230981D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.044265 0.430860 0.485086
2 6 0 0.446636 -0.997084 0.140935
3 1 0 0.402734 1.136253 -0.206329
4 1 0 0.302121 0.689053 1.483628
5 1 0 -0.035500 -1.704446 0.812438
6 1 0 0.137879 -1.245068 -0.868329
7 6 0 -1.547783 0.523788 0.434214
8 6 0 -2.230874 1.249691 -0.424476
9 1 0 -2.071042 -0.061086 1.172829
10 1 0 -3.303822 1.282818 -0.412361
11 1 0 -1.747634 1.857142 -1.167934
12 6 0 1.943171 -1.113118 0.277723
13 6 0 2.776698 -1.341264 -0.714286
14 1 0 2.325028 -0.996113 1.278684
15 1 0 3.836021 -1.419467 -0.558792
16 1 0 2.436014 -1.477025 -1.724608
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.548692 0.000000
3 H 1.084177 2.161861 0.000000
4 H 1.087995 2.160270 1.751018 0.000000
5 H 2.160270 1.087995 3.049508 2.508649 0.000000
6 H 2.161861 1.084177 2.485776 3.049508 1.751018
7 C 1.507246 2.525227 2.142411 2.133243 2.719389
8 C 2.505803 3.540727 2.645061 3.220441 3.882853
9 H 2.196094 2.877430 3.074941 2.508228 2.640823
10 H 3.486539 4.423802 3.715170 4.117057 4.594105
11 H 2.769155 3.830739 2.463422 3.549184 4.420201
12 C 2.525226 1.507246 2.768920 2.719388 2.133243
13 C 3.540727 2.505803 3.468690 3.882852 3.220441
14 H 2.877429 2.196094 3.232253 2.640821 2.508229
15 H 4.423801 3.486539 4.294578 4.594104 4.117057
16 H 3.830739 2.769155 3.642612 4.420201 3.549184
6 7 8 9 10
6 H 0.000000
7 C 2.768921 0.000000
8 C 3.468691 1.315636 0.000000
9 H 3.232255 1.077696 2.072454 0.000000
10 H 4.294580 2.092006 1.073527 2.416330 0.000000
11 H 3.642612 2.093956 1.074824 3.043577 1.822762
12 C 2.142411 3.858848 4.847536 4.245220 5.809273
13 C 2.645061 4.847536 5.645601 5.357298 6.629456
14 H 3.074942 4.245219 5.357297 4.495655 6.303738
15 H 3.715170 5.809273 6.629455 6.303738 7.635519
16 H 2.463422 4.953222 5.559242 5.541984 6.502649
11 12 13 14 15
11 H 0.000000
12 C 4.953221 0.000000
13 C 5.559242 1.315636 0.000000
14 H 5.541983 1.077696 2.072454 0.000000
15 H 6.502647 2.092006 1.073527 2.416330 0.000000
16 H 5.378612 2.093956 1.074824 3.043577 1.822762
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 0.555722 -0.302451 -0.539244
2 6 0 -0.555722 -0.302451 0.539245
3 1 0 0.449210 0.580816 -1.158869
4 1 0 0.420034 -1.169807 -1.181906
5 1 0 -0.420034 -1.169808 1.181906
6 1 0 -0.449211 0.580815 1.158871
7 6 0 1.927620 -0.347072 0.083407
8 6 0 2.822790 0.614109 0.007904
9 1 0 2.159732 -1.250541 0.623126
10 1 0 3.789021 0.527059 0.467556
11 1 0 2.636286 1.524955 -0.531376
12 6 0 -1.927620 -0.347072 -0.083407
13 6 0 -2.822790 0.614109 -0.007904
14 1 0 -2.159731 -1.250540 -0.623129
15 1 0 -3.789020 0.527060 -0.467558
16 1 0 -2.636286 1.524955 0.531378
---------------------------------------------------------------------
Rotational constants (GHZ): 12.5002066 1.4220088 1.3773748
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.3721927425 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.692525846 A.U. after 12 cycles
Convg = 0.3324D-08 -V/T = 2.0017
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000756568 0.001831558 0.000341214
2 6 -0.000724480 -0.001725501 -0.000735839
3 1 -0.000341101 -0.000400748 -0.000157768
4 1 -0.000381139 -0.000256948 -0.000525237
5 1 0.000445178 0.000468917 -0.000262844
6 1 0.000344447 0.000411837 0.000116518
7 6 -0.000839838 0.000586977 0.001946570
8 6 -0.000378647 0.001407097 -0.000209502
9 1 -0.000028633 -0.000285108 -0.000821810
10 1 0.000033533 -0.000737643 -0.000195333
11 1 0.000372195 -0.000522999 -0.000007438
12 6 0.000560088 -0.001512574 0.001495577
13 6 0.000462590 -0.001129225 -0.000823293
14 1 0.000140543 0.000655342 -0.000555089
15 1 -0.000033588 0.000737396 0.000195960
16 1 -0.000387715 0.000471620 0.000198314
-------------------------------------------------------------------
Cartesian Forces: Max 0.001946570 RMS 0.000752527
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.001833906 RMS 0.000448561
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 4 5
DE= -2.59D-04 DEPred=-3.23D-04 R= 8.01D-01
SS= 1.41D+00 RLast= 4.99D-01 DXNew= 2.4000D+00 1.4984D+00
Trust test= 8.01D-01 RLast= 4.99D-01 DXMaxT set to 1.50D+00
ITU= 1 1 1 1 0
Eigenvalues --- 0.00188 0.00237 0.00238 0.01261 0.01509
Eigenvalues --- 0.02673 0.02681 0.02682 0.03334 0.04068
Eigenvalues --- 0.04070 0.05324 0.05359 0.08987 0.09165
Eigenvalues --- 0.12639 0.12639 0.15447 0.16000 0.16000
Eigenvalues --- 0.16000 0.16005 0.16084 0.20735 0.21946
Eigenvalues --- 0.22000 0.23423 0.27438 0.28519 0.30016
Eigenvalues --- 0.36862 0.37229 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37241 0.37255 0.37593
Eigenvalues --- 0.53930 0.60547
En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3
RFO step: Lambda=-4.23025879D-05.
DidBck=F Rises=F RFO-DIIS coefs: 0.81104 0.22207 -0.03311
Iteration 1 RMS(Cart)= 0.01280086 RMS(Int)= 0.00012291
Iteration 2 RMS(Cart)= 0.00018280 RMS(Int)= 0.00003524
Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003524
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.92660 0.00183 -0.00122 0.00614 0.00492 2.93153
R2 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786
R3 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411
R4 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181
R5 2.05601 -0.00066 0.00040 -0.00230 -0.00190 2.05411
R6 2.04880 -0.00030 0.00047 -0.00141 -0.00094 2.04786
R7 2.84828 0.00084 -0.00105 0.00457 0.00352 2.85181
R8 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709
R9 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554
R10 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836
R11 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089
R12 2.48619 0.00034 0.00037 0.00053 0.00090 2.48709
R13 2.03655 -0.00039 0.00037 -0.00138 -0.00101 2.03554
R14 2.02867 -0.00006 0.00009 -0.00040 -0.00032 2.02836
R15 2.03112 -0.00012 0.00020 -0.00043 -0.00023 2.03089
A1 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225
A2 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833
A3 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401
A4 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881
A5 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619
A6 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287
A7 1.89847 -0.00008 0.00016 -0.00029 -0.00014 1.89833
A8 1.90444 -0.00017 0.00095 -0.00314 -0.00219 1.90225
A9 1.94501 0.00035 0.00115 -0.00215 -0.00100 1.94401
A10 1.87511 0.00024 -0.00154 0.00524 0.00370 1.87881
A11 1.91127 -0.00013 -0.00143 0.00303 0.00160 1.91287
A12 1.92798 -0.00021 0.00061 -0.00240 -0.00179 1.92619
A13 2.18214 -0.00079 0.00138 -0.00595 -0.00468 2.17747
A14 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663
A15 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878
A16 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666
A17 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645
A18 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007
A19 2.18215 -0.00079 0.00138 -0.00595 -0.00468 2.17747
A20 2.01279 0.00063 -0.00157 0.00552 0.00384 2.01663
A21 2.08825 0.00016 0.00018 0.00046 0.00053 2.08878
A22 2.12773 -0.00009 0.00059 -0.00163 -0.00107 2.12666
A23 2.12922 -0.00044 0.00132 -0.00405 -0.00278 2.12645
A24 2.02609 0.00055 -0.00189 0.00591 0.00399 2.03007
D1 -3.10292 0.00004 -0.00510 0.00714 0.00204 -3.10088
D2 -1.06225 0.00019 -0.00634 0.01150 0.00517 -1.05709
D3 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225
D4 1.13961 -0.00010 -0.00387 0.00278 -0.00109 1.13852
D5 -3.10292 0.00004 -0.00510 0.00714 0.00204 -3.10088
D6 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154
D7 -0.96918 -0.00011 -0.00291 0.00055 -0.00236 -0.97154
D8 1.07148 0.00004 -0.00414 0.00491 0.00077 1.07225
D9 -3.07797 -0.00012 -0.00195 -0.00168 -0.00363 -3.08160
D10 -2.00184 0.00026 -0.01684 0.02758 0.01075 -1.99108
D11 1.14104 -0.00029 -0.01981 0.00250 -0.01732 1.12373
D12 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434
D13 -3.02203 -0.00042 -0.01739 -0.00460 -0.02200 -3.04404
D14 2.18007 0.00023 -0.01682 0.02732 0.01051 2.19057
D15 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780
D16 -2.00184 0.00026 -0.01684 0.02758 0.01075 -1.99108
D17 1.14104 -0.00029 -0.01981 0.00250 -0.01731 1.12373
D18 2.18007 0.00023 -0.01682 0.02732 0.01051 2.19057
D19 -0.96024 -0.00032 -0.01978 0.00223 -0.01756 -0.97780
D20 0.11827 0.00013 -0.01442 0.02048 0.00607 0.12434
D21 -3.02204 -0.00042 -0.01739 -0.00460 -0.02200 -3.04403
D22 -3.13614 -0.00088 -0.00211 -0.02737 -0.02946 3.11759
D23 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134
D24 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381
D25 3.12699 0.00063 0.00675 0.01434 0.02108 -3.13512
D26 -3.13614 -0.00088 -0.00211 -0.02736 -0.02946 3.11759
D27 -0.01327 0.00005 0.00366 -0.01175 -0.00807 -0.02134
D28 0.00412 -0.00031 0.00098 -0.00127 -0.00031 0.00381
D29 3.12699 0.00063 0.00675 0.01434 0.02107 -3.13512
Item Value Threshold Converged?
Maximum Force 0.001834 0.000450 NO
RMS Force 0.000449 0.000300 NO
Maximum Displacement 0.042962 0.001800 NO
RMS Displacement 0.012897 0.001200 NO
Predicted change in Energy=-8.918776D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.042017 0.430918 0.493882
2 6 0 0.443094 -1.001427 0.148076
3 1 0 0.406095 1.132198 -0.200213
4 1 0 0.305925 0.686668 1.491416
5 1 0 -0.040527 -1.706108 0.819702
6 1 0 0.133473 -1.244469 -0.861592
7 6 0 -1.546995 0.529687 0.441891
8 6 0 -2.221998 1.252044 -0.426859
9 1 0 -2.076839 -0.065131 1.166967
10 1 0 -3.295155 1.271277 -0.435095
11 1 0 -1.729022 1.853347 -1.168742
12 6 0 1.941475 -1.122020 0.281215
13 6 0 2.768385 -1.341754 -0.718831
14 1 0 2.331473 -0.989924 1.276570
15 1 0 3.830418 -1.397791 -0.573752
16 1 0 2.417598 -1.472581 -1.726211
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.551298 0.000000
3 H 1.083681 2.162181 0.000000
4 H 1.086989 2.161721 1.752181 0.000000
5 H 2.161721 1.086989 3.048881 2.509303 0.000000
6 H 2.162181 1.083681 2.481993 3.048881 1.752181
7 C 1.509111 2.528060 2.142399 2.135288 2.722308
8 C 2.504861 3.537145 2.640569 3.223325 3.881159
9 H 2.199911 2.874865 3.076969 2.519530 2.638174
10 H 3.485987 4.413589 3.711301 4.125650 4.586059
11 H 2.762899 3.821234 2.452922 3.546631 4.413009
12 C 2.528059 1.509111 2.769597 2.722308 2.135289
13 C 3.537145 2.504861 3.459742 3.881159 3.223325
14 H 2.874865 2.199911 3.223565 2.638174 2.519530
15 H 4.413589 3.485987 4.273917 4.586059 4.125650
16 H 3.821234 2.762899 3.627629 4.413009 3.546631
6 7 8 9 10
6 H 0.000000
7 C 2.769597 0.000000
8 C 3.459742 1.316114 0.000000
9 H 3.223565 1.077163 2.072753 0.000000
10 H 4.273917 2.091679 1.073360 2.415964 0.000000
11 H 3.627629 2.092689 1.074700 3.042544 1.824778
12 C 2.142399 3.863078 4.844797 4.248343 5.802005
13 C 2.640569 4.844797 5.631781 5.353708 6.608702
14 H 3.076968 4.248343 5.353708 4.505604 6.300934
15 H 3.711301 5.802005 6.608702 6.300933 7.610317
16 H 2.452923 4.942443 5.535139 5.527329 6.467711
11 12 13 14 15
11 H 0.000000
12 C 4.942442 0.000000
13 C 5.535138 1.316114 0.000000
14 H 5.527329 1.077163 2.072753 0.000000
15 H 6.467711 2.091679 1.073360 2.415964 0.000000
16 H 5.344814 2.092689 1.074700 3.042544 1.824778
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 0.554924 -0.308449 -0.541932
2 6 0 -0.554924 -0.308450 0.541932
3 1 0 0.446193 0.576420 -1.158008
4 1 0 0.417514 -1.175346 -1.183145
5 1 0 -0.417514 -1.175347 1.183145
6 1 0 -0.446193 0.576419 1.158009
7 6 0 1.929942 -0.350595 0.078521
8 6 0 2.815884 0.619986 0.006152
9 1 0 2.161870 -1.244121 0.633589
10 1 0 3.774208 0.548915 0.484343
11 1 0 2.618707 1.528485 -0.533042
12 6 0 -1.929942 -0.350595 -0.078522
13 6 0 -2.815884 0.619986 -0.006152
14 1 0 -2.161870 -1.244121 -0.633589
15 1 0 -3.774208 0.548915 -0.484343
16 1 0 -2.618707 1.528485 0.533043
---------------------------------------------------------------------
Rotational constants (GHZ): 12.3517480 1.4261405 1.3802677
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.3581616114 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.692591466 A.U. after 10 cycles
Convg = 0.2732D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000016425 0.000853454 0.000550386
2 6 -0.000032128 -0.001014000 0.000046797
3 1 -0.000111578 -0.000007924 -0.000015501
4 1 0.000003844 0.000012636 -0.000074037
5 1 0.000007894 0.000026122 -0.000070077
6 1 0.000112222 0.000010070 0.000007529
7 6 0.000067417 -0.000594735 -0.000487900
8 6 0.000017670 -0.000160853 -0.000234612
9 1 0.000092222 0.000216428 0.000088998
10 1 -0.000025365 0.000197699 0.000153570
11 1 0.000014595 0.000064212 0.000178785
12 6 -0.000017185 0.000760829 -0.000130111
13 6 0.000011365 0.000256928 -0.000122737
14 1 -0.000095729 -0.000227996 -0.000045838
15 1 0.000009930 -0.000248749 0.000036346
16 1 -0.000038749 -0.000144121 0.000118403
-------------------------------------------------------------------
Cartesian Forces: Max 0.001014000 RMS 0.000280637
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000558715 RMS 0.000130255
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 4 5 6
DE= -6.56D-05 DEPred=-8.92D-05 R= 7.36D-01
SS= 1.41D+00 RLast= 7.59D-02 DXNew= 2.5201D+00 2.2774D-01
Trust test= 7.36D-01 RLast= 7.59D-02 DXMaxT set to 1.50D+00
ITU= 1 1 1 1 1 0
Eigenvalues --- 0.00213 0.00237 0.00239 0.01260 0.01677
Eigenvalues --- 0.02676 0.02681 0.02681 0.03854 0.04084
Eigenvalues --- 0.04224 0.05199 0.05367 0.08968 0.09141
Eigenvalues --- 0.12530 0.12626 0.14603 0.15996 0.16000
Eigenvalues --- 0.16000 0.16017 0.16035 0.20308 0.21954
Eigenvalues --- 0.22001 0.23439 0.27717 0.28519 0.28936
Eigenvalues --- 0.36564 0.37229 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37237 0.37255 0.37556
Eigenvalues --- 0.53930 0.60468
En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3
RFO step: Lambda=-4.20951698D-06.
DidBck=F Rises=F RFO-DIIS coefs: 0.80237 0.21940 -0.10375 0.08198
Iteration 1 RMS(Cart)= 0.01599658 RMS(Int)= 0.00012559
Iteration 2 RMS(Cart)= 0.00022320 RMS(Int)= 0.00001042
Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001042
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.93153 0.00056 -0.00086 0.00269 0.00184 2.93336
R2 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776
R3 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384
R4 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181
R5 2.05411 -0.00006 0.00019 -0.00046 -0.00027 2.05384
R6 2.04786 -0.00004 0.00009 -0.00019 -0.00010 2.04776
R7 2.85181 -0.00017 0.00061 -0.00060 0.00001 2.85181
R8 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728
R9 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521
R10 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841
R11 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067
R12 2.48709 -0.00001 -0.00044 0.00062 0.00018 2.48728
R13 2.03554 -0.00010 -0.00003 -0.00030 -0.00033 2.03521
R14 2.02836 0.00003 -0.00002 0.00007 0.00005 2.02841
R15 2.03089 -0.00008 -0.00002 -0.00020 -0.00022 2.03067
A1 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270
A2 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899
A3 1.94401 -0.00020 0.00046 -0.00047 -0.00002 1.94399
A4 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913
A5 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465
A6 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304
A7 1.89833 0.00004 -0.00007 0.00072 0.00065 1.89899
A8 1.90225 0.00011 0.00016 0.00030 0.00045 1.90270
A9 1.94401 -0.00020 0.00046 -0.00047 -0.00001 1.94399
A10 1.87881 -0.00002 0.00020 0.00011 0.00032 1.87913
A11 1.91287 0.00011 -0.00002 0.00019 0.00017 1.91304
A12 1.92619 -0.00005 -0.00072 -0.00081 -0.00154 1.92465
A13 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710
A14 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681
A15 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914
A16 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684
A17 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588
A18 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046
A19 2.17747 -0.00004 -0.00004 -0.00036 -0.00036 2.17710
A20 2.01663 -0.00002 0.00024 -0.00009 0.00018 2.01681
A21 2.08878 0.00007 -0.00015 0.00047 0.00036 2.08914
A22 2.12666 0.00005 -0.00024 0.00041 0.00018 2.12684
A23 2.12645 -0.00008 -0.00014 -0.00044 -0.00057 2.12588
A24 2.03007 0.00003 0.00036 0.00002 0.00039 2.03046
D1 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720
D2 -1.05709 0.00010 -0.00024 -0.00509 -0.00533 -1.06241
D3 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529
D4 1.13852 -0.00003 -0.00083 -0.00650 -0.00733 1.13119
D5 -3.10088 0.00004 -0.00053 -0.00580 -0.00633 -3.10720
D6 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950
D7 -0.97154 -0.00007 -0.00104 -0.00692 -0.00796 -0.97950
D8 1.07225 -0.00001 -0.00075 -0.00621 -0.00696 1.06529
D9 -3.08160 -0.00012 -0.00126 -0.00734 -0.00860 -3.09020
D10 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350
D11 1.12373 0.00009 -0.01450 0.00123 -0.01327 1.11045
D12 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143
D13 -3.04404 0.00007 -0.01450 0.00074 -0.01377 -3.05780
D14 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723
D15 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200
D16 -1.99108 -0.00013 -0.02264 0.00022 -0.02242 -2.01350
D17 1.12373 0.00009 -0.01450 0.00123 -0.01328 1.11045
D18 2.19057 -0.00013 -0.02283 -0.00050 -0.02334 2.16723
D19 -0.97780 0.00009 -0.01470 0.00050 -0.01420 -0.99200
D20 0.12434 -0.00015 -0.02264 -0.00027 -0.02291 0.10143
D21 -3.04403 0.00007 -0.01450 0.00074 -0.01377 -3.05780
D22 3.11759 0.00033 0.00839 0.00071 0.00911 3.12669
D23 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756
D24 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342
D25 -3.13512 -0.00025 -0.00584 0.00013 -0.00572 -3.14083
D26 3.11759 0.00033 0.00839 0.00071 0.00910 3.12669
D27 -0.02134 -0.00003 0.00262 0.00116 0.00378 -0.01756
D28 0.00381 0.00010 -0.00006 -0.00032 -0.00039 0.00342
D29 -3.13512 -0.00025 -0.00584 0.00013 -0.00571 -3.14083
Item Value Threshold Converged?
Maximum Force 0.000559 0.000450 NO
RMS Force 0.000130 0.000300 YES
Maximum Displacement 0.059059 0.001800 NO
RMS Displacement 0.015991 0.001200 NO
Predicted change in Energy=-1.101812D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.046697 0.429843 0.493883
2 6 0 0.447673 -1.000686 0.149318
3 1 0 0.400247 1.134069 -0.197895
4 1 0 0.294636 0.687259 1.493113
5 1 0 -0.029608 -1.707924 0.822557
6 1 0 0.138976 -1.247481 -0.859665
7 6 0 -1.551835 0.521240 0.433623
8 6 0 -2.224684 1.259962 -0.423102
9 1 0 -2.083091 -0.086444 1.146636
10 1 0 -3.297836 1.279960 -0.433471
11 1 0 -1.729307 1.878156 -1.149168
12 6 0 1.947160 -1.110781 0.279098
13 6 0 2.770792 -1.350592 -0.719167
14 1 0 2.339848 -0.961587 1.270782
15 1 0 3.833174 -1.406228 -0.576290
16 1 0 2.415936 -1.503834 -1.721828
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.552270 0.000000
3 H 1.083627 2.163327 0.000000
4 H 1.086845 2.162953 1.752227 0.000000
5 H 2.162953 1.086845 3.050085 2.508322 0.000000
6 H 2.163327 1.083627 2.485555 3.050085 1.752227
7 C 1.509114 2.528858 2.141261 2.135308 2.727199
8 C 2.504713 3.546786 2.637581 3.216651 3.895943
9 H 2.199896 2.869713 3.076424 2.524332 2.636478
10 H 3.486056 4.423780 3.708450 4.119330 4.602865
11 H 2.761957 3.835758 2.448181 3.535001 4.431326
12 C 2.528858 1.509114 2.767637 2.727199 2.135308
13 C 3.546785 2.504713 3.473435 3.895943 3.216651
14 H 2.869712 2.199896 3.211049 2.636478 2.524331
15 H 4.423779 3.486056 4.287339 4.602865 4.119330
16 H 3.835758 2.761957 3.652931 4.431325 3.535001
6 7 8 9 10
6 H 0.000000
7 C 2.767637 0.000000
8 C 3.473435 1.316212 0.000000
9 H 3.211049 1.076987 2.072905 0.000000
10 H 4.287339 2.091895 1.073389 2.416485 0.000000
11 H 3.652931 2.092354 1.074585 3.042291 1.824923
12 C 2.141261 3.863980 4.849515 4.247919 5.808045
13 C 2.637581 4.849515 5.644239 5.351587 6.620399
14 H 3.076424 4.247919 5.351587 4.510397 6.301785
15 H 3.708450 5.808044 6.620399 6.301785 7.621503
16 H 2.448181 4.948748 5.555233 5.520718 6.485103
11 12 13 14 15
11 H 0.000000
12 C 4.948748 0.000000
13 C 5.555233 1.316212 0.000000
14 H 5.520718 1.076987 2.072905 0.000000
15 H 6.485103 2.091895 1.073389 2.416485 0.000000
16 H 5.380413 2.092354 1.074585 3.042291 1.824923
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 0.558791 -0.309741 -0.538645
2 6 0 -0.558791 -0.309741 0.538645
3 1 0 0.452832 0.573569 -1.157341
4 1 0 0.428354 -1.178357 -1.178742
5 1 0 -0.428354 -1.178357 1.178742
6 1 0 -0.452832 0.573568 1.157342
7 6 0 1.929851 -0.345847 0.090893
8 6 0 2.822120 0.617563 0.000835
9 1 0 2.156211 -1.231201 0.660814
10 1 0 3.780485 0.548743 0.479336
11 1 0 2.631687 1.515397 -0.558060
12 6 0 -1.929851 -0.345847 -0.090893
13 6 0 -2.822119 0.617563 -0.000835
14 1 0 -2.156211 -1.231201 -0.660815
15 1 0 -3.780484 0.548743 -0.479336
16 1 0 -2.631687 1.515397 0.558061
---------------------------------------------------------------------
Rotational constants (GHZ): 12.4161104 1.4212905 1.3769493
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.2745556885 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.692601805 A.U. after 10 cycles
Convg = 0.2311D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000203366 0.000091400 -0.000038094
2 6 0.000210323 -0.000068402 -0.000047439
3 1 0.000034079 -0.000035941 -0.000018643
4 1 0.000024825 -0.000063741 0.000042905
5 1 -0.000033577 0.000034807 0.000064667
6 1 -0.000032307 0.000041800 -0.000003131
7 6 0.000066684 0.000087665 -0.000108591
8 6 0.000053904 -0.000108262 0.000079396
9 1 0.000004915 -0.000017956 0.000032256
10 1 0.000004483 0.000015373 0.000002886
11 1 -0.000010647 0.000001116 -0.000002319
12 6 -0.000045957 -0.000019048 -0.000146457
13 6 -0.000069588 0.000056353 0.000113625
14 1 -0.000010443 -0.000000342 0.000035749
15 1 -0.000004240 -0.000014574 -0.000005877
16 1 0.000010912 -0.000000247 -0.000000931
-------------------------------------------------------------------
Cartesian Forces: Max 0.000210323 RMS 0.000066805
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000127960 RMS 0.000038805
Search for a local minimum.
Step number 7 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 4 5 6 7
DE= -1.03D-05 DEPred=-1.10D-05 R= 9.38D-01
SS= 1.41D+00 RLast= 7.08D-02 DXNew= 2.5201D+00 2.1235D-01
Trust test= 9.38D-01 RLast= 7.08D-02 DXMaxT set to 1.50D+00
ITU= 1 1 1 1 1 1 0
Eigenvalues --- 0.00209 0.00237 0.00244 0.01260 0.01692
Eigenvalues --- 0.02681 0.02681 0.02686 0.03875 0.04085
Eigenvalues --- 0.04498 0.05159 0.05365 0.08970 0.09199
Eigenvalues --- 0.12626 0.12673 0.15256 0.15957 0.15998
Eigenvalues --- 0.16000 0.16000 0.16075 0.20659 0.21954
Eigenvalues --- 0.22000 0.23445 0.27345 0.28519 0.28992
Eigenvalues --- 0.36648 0.37229 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37234 0.37265 0.37582
Eigenvalues --- 0.53930 0.60536
En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3
RFO step: Lambda=-2.42028774D-07.
DidBck=F Rises=F RFO-DIIS coefs: 0.80761 0.14674 0.05658 -0.01637 0.00543
Iteration 1 RMS(Cart)= 0.00331414 RMS(Int)= 0.00000560
Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000178
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000178
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.93336 -0.00002 -0.00051 0.00057 0.00006 2.93342
R2 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776
R3 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391
R4 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137
R5 2.05384 0.00003 0.00011 -0.00004 0.00007 2.05391
R6 2.04776 0.00000 0.00003 -0.00003 0.00000 2.04776
R7 2.85181 -0.00012 -0.00005 -0.00040 -0.00045 2.85137
R8 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706
R9 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528
R10 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841
R11 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067
R12 2.48728 -0.00013 -0.00011 -0.00011 -0.00022 2.48706
R13 2.03521 0.00003 0.00008 -0.00001 0.00007 2.03528
R14 2.02841 0.00000 0.00000 0.00000 0.00000 2.02841
R15 2.03067 0.00000 0.00004 -0.00004 -0.00001 2.03067
A1 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246
A2 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849
A3 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384
A4 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942
A5 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520
A6 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310
A7 1.89899 -0.00004 -0.00013 -0.00037 -0.00050 1.89849
A8 1.90270 -0.00004 -0.00005 -0.00020 -0.00024 1.90246
A9 1.94399 -0.00001 0.00000 -0.00015 -0.00015 1.94384
A10 1.87913 0.00002 -0.00011 0.00040 0.00029 1.87942
A11 1.91304 0.00001 -0.00002 0.00008 0.00006 1.91310
A12 1.92465 0.00005 0.00030 0.00025 0.00055 1.92520
A13 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734
A14 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655
A15 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916
A16 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690
A17 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593
A18 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036
A19 2.17710 0.00005 0.00017 0.00007 0.00024 2.17734
A20 2.01681 -0.00005 -0.00008 -0.00019 -0.00026 2.01655
A21 2.08914 0.00000 -0.00010 0.00012 0.00002 2.08916
A22 2.12684 0.00000 -0.00004 0.00009 0.00005 2.12690
A23 2.12588 0.00001 0.00014 -0.00009 0.00005 2.12593
A24 2.03046 -0.00001 -0.00011 0.00000 -0.00011 2.03036
D1 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525
D2 -1.06241 -0.00002 0.00116 0.00073 0.00188 -1.06053
D3 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759
D4 1.13119 0.00001 0.00162 0.00041 0.00202 1.13321
D5 -3.10720 -0.00001 0.00139 0.00057 0.00195 -3.10525
D6 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713
D7 -0.97950 0.00002 0.00173 0.00065 0.00237 -0.97713
D8 1.06529 0.00001 0.00150 0.00081 0.00230 1.06759
D9 -3.09020 0.00003 0.00183 0.00089 0.00272 -3.08747
D10 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986
D11 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381
D12 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504
D13 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448
D14 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156
D15 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796
D16 -2.01350 0.00000 0.00379 -0.00014 0.00364 -2.00986
D17 1.11045 0.00000 0.00358 -0.00023 0.00336 1.11381
D18 2.16723 0.00005 0.00396 0.00036 0.00433 2.17156
D19 -0.99200 0.00005 0.00376 0.00028 0.00404 -0.98796
D20 0.10143 -0.00002 0.00393 -0.00032 0.00360 0.10504
D21 -3.05780 -0.00002 0.00372 -0.00041 0.00332 -3.05448
D22 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670
D23 -0.01756 0.00000 -0.00051 0.00021 -0.00030 -0.01786
D24 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373
D25 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083
D26 3.12669 0.00001 -0.00018 0.00019 0.00001 3.12670
D27 -0.01756 0.00000 -0.00051 0.00021 -0.00030 -0.01786
D28 0.00342 0.00001 0.00003 0.00028 0.00031 0.00373
D29 -3.14083 0.00000 -0.00029 0.00030 0.00001 -3.14083
Item Value Threshold Converged?
Maximum Force 0.000128 0.000450 YES
RMS Force 0.000039 0.000300 YES
Maximum Displacement 0.011093 0.001800 NO
RMS Displacement 0.003316 0.001200 NO
Predicted change in Energy=-5.428299D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.045850 0.430366 0.492995
2 6 0 0.446991 -1.000662 0.148171
3 1 0 0.400997 1.133885 -0.199567
4 1 0 0.297142 0.687276 1.491830
5 1 0 -0.031889 -1.707197 0.821076
6 1 0 0.138479 -1.246458 -0.861115
7 6 0 -1.550789 0.522568 0.434951
8 6 0 -2.224800 1.258173 -0.423362
9 1 0 -2.081026 -0.082216 1.151236
10 1 0 -3.297957 1.278763 -0.431815
11 1 0 -1.730514 1.873414 -1.152668
12 6 0 1.945980 -1.112551 0.279412
13 6 0 2.770873 -1.348918 -0.718479
14 1 0 2.337286 -0.967457 1.272290
15 1 0 3.832995 -1.406023 -0.574262
16 1 0 2.417463 -1.498032 -1.722269
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.552300 0.000000
3 H 1.083630 2.163176 0.000000
4 H 1.086884 2.162639 1.752447 0.000000
5 H 2.162639 1.086884 3.049729 2.508320 0.000000
6 H 2.163176 1.083630 2.484471 3.049729 1.752447
7 C 1.508878 2.528556 2.141446 2.135174 2.725436
8 C 2.504555 3.545060 2.638246 3.217774 3.892416
9 H 2.199537 2.870636 3.076363 2.522658 2.636006
10 H 3.485864 4.422307 3.709069 4.120073 4.599227
11 H 2.762007 3.833278 2.449213 3.537185 4.427388
12 C 2.528556 1.508878 2.768189 2.725436 2.135174
13 C 3.545060 2.504555 3.471296 3.892416 3.217774
14 H 2.870636 2.199537 3.214221 2.636006 2.522658
15 H 4.422307 3.485864 4.286039 4.599227 4.120073
16 H 3.833278 2.762007 3.648526 4.427388 3.537185
6 7 8 9 10
6 H 0.000000
7 C 2.768189 0.000000
8 C 3.471296 1.316095 0.000000
9 H 3.214221 1.077023 2.072842 0.000000
10 H 4.286039 2.091820 1.073388 2.416451 0.000000
11 H 3.648526 2.092276 1.074583 3.042256 1.824860
12 C 2.141446 3.863315 4.848673 4.247169 5.807160
13 C 2.638246 4.848673 5.642763 5.351756 6.619485
14 H 3.076363 4.247169 5.351756 4.507748 6.301226
15 H 3.709069 5.807160 6.619485 6.301226 7.620947
16 H 2.449213 4.948075 5.552876 5.522496 6.483971
11 12 13 14 15
11 H 0.000000
12 C 4.948075 0.000000
13 C 5.552876 1.316095 0.000000
14 H 5.522497 1.077023 2.072842 0.000000
15 H 6.483971 2.091820 1.073388 2.416451 0.000000
16 H 5.375575 2.092276 1.074583 3.042256 1.824860
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 0.558159 -0.308680 -0.539322
2 6 0 -0.558159 -0.308680 0.539322
3 1 0 0.451828 0.575194 -1.157152
4 1 0 0.425907 -1.176917 -1.179628
5 1 0 -0.425907 -1.176917 1.179627
6 1 0 -0.451828 0.575194 1.157152
7 6 0 1.929622 -0.346696 0.088656
8 6 0 2.821381 0.617345 0.002066
9 1 0 2.156676 -1.234369 0.654750
10 1 0 3.780194 0.546835 0.479420
11 1 0 2.630297 1.517448 -0.552937
12 6 0 -1.929622 -0.346696 -0.088656
13 6 0 -2.821381 0.617345 -0.002066
14 1 0 -2.156676 -1.234369 -0.654750
15 1 0 -3.780194 0.546835 -0.479420
16 1 0 -2.630297 1.517448 0.552937
---------------------------------------------------------------------
Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987
Standard basis: 3-21G (6D, 7F)
There are 74 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
74 basis functions, 120 primitive gaussians, 74 cartesian basis functions
23 alpha electrons 23 beta electrons
nuclear repulsion energy 213.2979187975 Hartrees.
NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 74 RedAO= T NBF= 74
NBsUse= 74 1.00D-06 NBFU= 74
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=4687320.
SCF Done: E(RHF) = -231.692602353 A.U. after 9 cycles
Convg = 0.2366D-08 -V/T = 2.0018
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000048031 0.000059796 0.000012449
2 6 0.000047991 -0.000059924 -0.000011950
3 1 0.000007187 -0.000009285 0.000005224
4 1 0.000006070 -0.000006605 0.000000041
5 1 -0.000006268 0.000005944 0.000002414
6 1 -0.000008263 0.000005727 0.000008005
7 6 0.000029382 -0.000005607 -0.000002402
8 6 -0.000023532 0.000008693 -0.000006270
9 1 -0.000000268 -0.000001586 0.000008921
10 1 0.000002199 -0.000001441 -0.000004141
11 1 -0.000000237 0.000004597 -0.000002977
12 6 -0.000028890 0.000007227 -0.000003680
13 6 0.000024538 -0.000005363 -0.000006138
14 1 -0.000001143 -0.000003078 0.000008446
15 1 -0.000001606 0.000003406 -0.000003149
16 1 0.000000869 -0.000002501 -0.000004798
-------------------------------------------------------------------
Cartesian Forces: Max 0.000059924 RMS 0.000018244
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000055822 RMS 0.000009844
Search for a local minimum.
Step number 8 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 4 5 6 7 8
DE= -5.48D-07 DEPred=-5.43D-07 R= 1.01D+00
Trust test= 1.01D+00 RLast= 1.46D-02 DXMaxT set to 1.50D+00
ITU= 0 1 1 1 1 1 1 0
Eigenvalues --- 0.00201 0.00237 0.00254 0.01260 0.01690
Eigenvalues --- 0.02681 0.02681 0.02714 0.03889 0.04087
Eigenvalues --- 0.04508 0.05184 0.05367 0.08671 0.08967
Eigenvalues --- 0.12624 0.12657 0.15166 0.15926 0.15998
Eigenvalues --- 0.16000 0.16000 0.16052 0.20351 0.21955
Eigenvalues --- 0.22000 0.23349 0.26609 0.28519 0.30352
Eigenvalues --- 0.36618 0.37219 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.37235 0.37251 0.37580
Eigenvalues --- 0.53930 0.62462
En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4
RFO step: Lambda=-1.37407143D-08.
DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.05057 0.00186 0.00092 -0.00173
Iteration 1 RMS(Cart)= 0.00045909 RMS(Int)= 0.00000010
Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.93342 0.00006 0.00002 0.00022 0.00024 2.93366
R2 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774
R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391
R4 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132
R5 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391
R6 2.04776 -0.00001 0.00000 -0.00002 -0.00002 2.04774
R7 2.85137 -0.00001 -0.00001 -0.00004 -0.00005 2.85132
R8 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710
R9 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530
R10 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840
R11 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068
R12 2.48706 0.00003 -0.00001 0.00006 0.00004 2.48710
R13 2.03528 0.00001 0.00000 0.00002 0.00002 2.03530
R14 2.02841 0.00000 0.00000 0.00000 -0.00001 2.02840
R15 2.03067 0.00000 0.00000 0.00001 0.00001 2.03068
A1 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237
A2 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839
A3 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382
A4 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943
A5 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531
A6 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317
A7 1.89849 -0.00001 -0.00003 -0.00007 -0.00009 1.89839
A8 1.90246 -0.00001 -0.00002 -0.00007 -0.00009 1.90237
A9 1.94384 0.00000 -0.00002 0.00001 -0.00001 1.94382
A10 1.87942 0.00000 0.00003 -0.00002 0.00001 1.87943
A11 1.91310 0.00000 0.00002 0.00006 0.00007 1.91317
A12 1.92520 0.00001 0.00003 0.00008 0.00011 1.92531
A13 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744
A14 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647
A15 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914
A16 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691
A17 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594
A18 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033
A19 2.17734 0.00002 0.00000 0.00009 0.00009 2.17744
A20 2.01655 -0.00001 0.00000 -0.00008 -0.00007 2.01647
A21 2.08916 -0.00001 0.00000 -0.00002 -0.00002 2.08914
A22 2.12690 0.00000 0.00000 0.00002 0.00001 2.12691
A23 2.12593 0.00000 -0.00001 0.00002 0.00001 2.12594
A24 2.03036 0.00000 0.00001 -0.00003 -0.00002 2.03033
D1 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546
D2 -1.06053 -0.00001 0.00016 -0.00047 -0.00030 -1.06083
D3 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736
D4 1.13321 0.00001 0.00015 -0.00027 -0.00013 1.13309
D5 -3.10525 0.00000 0.00015 -0.00037 -0.00021 -3.10546
D6 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728
D7 -0.97713 0.00000 0.00016 -0.00030 -0.00015 -0.97728
D8 1.06759 0.00000 0.00016 -0.00040 -0.00024 1.06736
D9 -3.08747 0.00000 0.00017 -0.00033 -0.00017 -3.08764
D10 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925
D11 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443
D12 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559
D13 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391
D14 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224
D15 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726
D16 -2.00986 0.00000 0.00045 0.00015 0.00060 -2.00925
D17 1.11381 0.00000 0.00043 0.00019 0.00062 1.11443
D18 2.17156 0.00000 0.00049 0.00019 0.00068 2.17224
D19 -0.98796 0.00001 0.00046 0.00023 0.00070 -0.98726
D20 0.10504 0.00000 0.00043 0.00013 0.00056 0.10559
D21 -3.05448 0.00000 0.00040 0.00017 0.00057 -3.05391
D22 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657
D23 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795
D24 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358
D25 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093
D26 3.12670 0.00000 -0.00002 -0.00011 -0.00013 3.12657
D27 -0.01786 0.00000 -0.00006 -0.00003 -0.00009 -0.01795
D28 0.00373 0.00000 0.00001 -0.00016 -0.00015 0.00358
D29 -3.14083 0.00000 -0.00004 -0.00007 -0.00011 -3.14093
Item Value Threshold Converged?
Maximum Force 0.000056 0.000450 YES
RMS Force 0.000010 0.000300 YES
Maximum Displacement 0.001567 0.001800 YES
RMS Displacement 0.000459 0.001200 YES
Predicted change in Energy=-2.090808D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.5523 -DE/DX = 0.0001 !
! R2 R(1,3) 1.0836 -DE/DX = 0.0 !
! R3 R(1,4) 1.0869 -DE/DX = 0.0 !
! R4 R(1,7) 1.5089 -DE/DX = 0.0 !
! R5 R(2,5) 1.0869 -DE/DX = 0.0 !
! R6 R(2,6) 1.0836 -DE/DX = 0.0 !
! R7 R(2,12) 1.5089 -DE/DX = 0.0 !
! R8 R(7,8) 1.3161 -DE/DX = 0.0 !
! R9 R(7,9) 1.077 -DE/DX = 0.0 !
! R10 R(8,10) 1.0734 -DE/DX = 0.0 !
! R11 R(8,11) 1.0746 -DE/DX = 0.0 !
! R12 R(12,13) 1.3161 -DE/DX = 0.0 !
! R13 R(12,14) 1.077 -DE/DX = 0.0 !
! R14 R(13,15) 1.0734 -DE/DX = 0.0 !
! R15 R(13,16) 1.0746 -DE/DX = 0.0 !
! A1 A(2,1,3) 109.0027 -DE/DX = 0.0 !
! A2 A(2,1,4) 108.7752 -DE/DX = 0.0 !
! A3 A(2,1,7) 111.3737 -DE/DX = 0.0 !
! A4 A(3,1,4) 107.6829 -DE/DX = 0.0 !
! A5 A(3,1,7) 110.3056 -DE/DX = 0.0 !
! A6 A(4,1,7) 109.6125 -DE/DX = 0.0 !
! A7 A(1,2,5) 108.7752 -DE/DX = 0.0 !
! A8 A(1,2,6) 109.0027 -DE/DX = 0.0 !
! A9 A(1,2,12) 111.3737 -DE/DX = 0.0 !
! A10 A(5,2,6) 107.6829 -DE/DX = 0.0 !
! A11 A(5,2,12) 109.6125 -DE/DX = 0.0 !
! A12 A(6,2,12) 110.3056 -DE/DX = 0.0 !
! A13 A(1,7,8) 124.7526 -DE/DX = 0.0 !
! A14 A(1,7,9) 115.5396 -DE/DX = 0.0 !
! A15 A(8,7,9) 119.6999 -DE/DX = 0.0 !
! A16 A(7,8,10) 121.8621 -DE/DX = 0.0 !
! A17 A(7,8,11) 121.8069 -DE/DX = 0.0 !
! A18 A(10,8,11) 116.3308 -DE/DX = 0.0 !
! A19 A(2,12,13) 124.7526 -DE/DX = 0.0 !
! A20 A(2,12,14) 115.5396 -DE/DX = 0.0 !
! A21 A(13,12,14) 119.6999 -DE/DX = 0.0 !
! A22 A(12,13,15) 121.8621 -DE/DX = 0.0 !
! A23 A(12,13,16) 121.8069 -DE/DX = 0.0 !
! A24 A(15,13,16) 116.3308 -DE/DX = 0.0 !
! D1 D(3,1,2,5) -177.9177 -DE/DX = 0.0 !
! D2 D(3,1,2,6) -60.7638 -DE/DX = 0.0 !
! D3 D(3,1,2,12) 61.1685 -DE/DX = 0.0 !
! D4 D(4,1,2,5) 64.9284 -DE/DX = 0.0 !
! D5 D(4,1,2,6) -177.9177 -DE/DX = 0.0 !
! D6 D(4,1,2,12) -55.9854 -DE/DX = 0.0 !
! D7 D(7,1,2,5) -55.9854 -DE/DX = 0.0 !
! D8 D(7,1,2,6) 61.1685 -DE/DX = 0.0 !
! D9 D(7,1,2,12) -176.8993 -DE/DX = 0.0 !
! D10 D(2,1,7,8) -115.1563 -DE/DX = 0.0 !
! D11 D(2,1,7,9) 63.8164 -DE/DX = 0.0 !
! D12 D(3,1,7,8) 6.0181 -DE/DX = 0.0 !
! D13 D(3,1,7,9) -175.0091 -DE/DX = 0.0 !
! D14 D(4,1,7,8) 124.4214 -DE/DX = 0.0 !
! D15 D(4,1,7,9) -56.6059 -DE/DX = 0.0 !
! D16 D(1,2,12,13) -115.1563 -DE/DX = 0.0 !
! D17 D(1,2,12,14) 63.8164 -DE/DX = 0.0 !
! D18 D(5,2,12,13) 124.4214 -DE/DX = 0.0 !
! D19 D(5,2,12,14) -56.6059 -DE/DX = 0.0 !
! D20 D(6,2,12,13) 6.0181 -DE/DX = 0.0 !
! D21 D(6,2,12,14) -175.0091 -DE/DX = 0.0 !
! D22 D(1,7,8,10) 179.1468 -DE/DX = 0.0 !
! D23 D(1,7,8,11) -1.0232 -DE/DX = 0.0 !
! D24 D(9,7,8,10) 0.2138 -DE/DX = 0.0 !
! D25 D(9,7,8,11) -179.9561 -DE/DX = 0.0 !
! D26 D(2,12,13,15) 179.1468 -DE/DX = 0.0 !
! D27 D(2,12,13,16) -1.0232 -DE/DX = 0.0 !
! D28 D(14,12,13,15) 0.2138 -DE/DX = 0.0 !
! D29 D(14,12,13,16) -179.9562 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.045850 0.430366 0.492995
2 6 0 0.446991 -1.000662 0.148171
3 1 0 0.400997 1.133885 -0.199567
4 1 0 0.297142 0.687276 1.491830
5 1 0 -0.031889 -1.707197 0.821076
6 1 0 0.138479 -1.246458 -0.861115
7 6 0 -1.550789 0.522568 0.434951
8 6 0 -2.224800 1.258173 -0.423362
9 1 0 -2.081026 -0.082216 1.151236
10 1 0 -3.297957 1.278763 -0.431815
11 1 0 -1.730514 1.873414 -1.152668
12 6 0 1.945980 -1.112551 0.279412
13 6 0 2.770873 -1.348918 -0.718479
14 1 0 2.337286 -0.967457 1.272290
15 1 0 3.832995 -1.406023 -0.574262
16 1 0 2.417463 -1.498032 -1.722269
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.552300 0.000000
3 H 1.083630 2.163176 0.000000
4 H 1.086884 2.162639 1.752447 0.000000
5 H 2.162639 1.086884 3.049729 2.508320 0.000000
6 H 2.163176 1.083630 2.484471 3.049729 1.752447
7 C 1.508878 2.528556 2.141446 2.135174 2.725436
8 C 2.504555 3.545060 2.638246 3.217774 3.892416
9 H 2.199537 2.870636 3.076363 2.522658 2.636006
10 H 3.485864 4.422307 3.709069 4.120073 4.599227
11 H 2.762007 3.833278 2.449213 3.537185 4.427388
12 C 2.528556 1.508878 2.768189 2.725436 2.135174
13 C 3.545060 2.504555 3.471296 3.892416 3.217774
14 H 2.870636 2.199537 3.214221 2.636006 2.522658
15 H 4.422307 3.485864 4.286039 4.599227 4.120073
16 H 3.833278 2.762007 3.648526 4.427388 3.537185
6 7 8 9 10
6 H 0.000000
7 C 2.768189 0.000000
8 C 3.471296 1.316095 0.000000
9 H 3.214221 1.077023 2.072842 0.000000
10 H 4.286039 2.091820 1.073388 2.416451 0.000000
11 H 3.648526 2.092276 1.074583 3.042256 1.824860
12 C 2.141446 3.863315 4.848673 4.247169 5.807160
13 C 2.638246 4.848673 5.642763 5.351756 6.619485
14 H 3.076363 4.247169 5.351756 4.507748 6.301226
15 H 3.709069 5.807160 6.619485 6.301226 7.620947
16 H 2.449213 4.948075 5.552876 5.522496 6.483971
11 12 13 14 15
11 H 0.000000
12 C 4.948075 0.000000
13 C 5.552876 1.316095 0.000000
14 H 5.522497 1.077023 2.072842 0.000000
15 H 6.483971 2.091820 1.073388 2.416451 0.000000
16 H 5.375575 2.092276 1.074583 3.042256 1.824860
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 0.558159 -0.308680 -0.539322
2 6 0 -0.558159 -0.308680 0.539322
3 1 0 0.451828 0.575194 -1.157152
4 1 0 0.425907 -1.176917 -1.179628
5 1 0 -0.425907 -1.176917 1.179627
6 1 0 -0.451828 0.575194 1.157152
7 6 0 1.929622 -0.346696 0.088656
8 6 0 2.821381 0.617345 0.002066
9 1 0 2.156676 -1.234369 0.654750
10 1 0 3.780194 0.546835 0.479420
11 1 0 2.630297 1.517448 -0.552937
12 6 0 -1.929622 -0.346696 -0.088656
13 6 0 -2.821381 0.617345 -0.002066
14 1 0 -2.156676 -1.234369 -0.654750
15 1 0 -3.780194 0.546835 -0.479420
16 1 0 -2.630297 1.517448 0.552937
---------------------------------------------------------------------
Rotational constants (GHZ): 12.4171206 1.4219922 1.3774987
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15762
Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97653 -0.86589
Alpha occ. eigenvalues -- -0.75997 -0.75535 -0.66086 -0.63384 -0.60300
Alpha occ. eigenvalues -- -0.59556 -0.54876 -0.51609 -0.50736 -0.48284
Alpha occ. eigenvalues -- -0.46331 -0.37325 -0.35182
Alpha virt. eigenvalues -- 0.18370 0.19669 0.27888 0.29808 0.30483
Alpha virt. eigenvalues -- 0.30700 0.33669 0.35885 0.36286 0.36852
Alpha virt. eigenvalues -- 0.38330 0.39351 0.43980 0.51374 0.52701
Alpha virt. eigenvalues -- 0.60497 0.60505 0.86232 0.89314 0.93991
Alpha virt. eigenvalues -- 0.95002 0.97505 0.99923 1.01450 1.02003
Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12153 1.12709
Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270
Alpha virt. eigenvalues -- 1.36630 1.38630 1.39103 1.41126 1.41353
Alpha virt. eigenvalues -- 1.45482 1.47153 1.62021 1.64192 1.73395
Alpha virt. eigenvalues -- 1.73436 1.79833 1.99839 2.14840 2.23387
Alpha virt. eigenvalues -- 2.53134
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.464907 0.233633 0.389223 0.385503 -0.050094 -0.042666
2 C 0.233633 5.464907 -0.042666 -0.050094 0.385503 0.389223
3 H 0.389223 -0.042666 0.488041 -0.022514 0.003074 -0.001121
4 H 0.385503 -0.050094 -0.022514 0.512173 -0.000965 0.003074
5 H -0.050094 0.385503 0.003074 -0.000965 0.512173 -0.022514
6 H -0.042666 0.389223 -0.001121 0.003074 -0.022514 0.488041
7 C 0.272591 -0.081859 -0.047386 -0.048110 0.000337 0.000413
8 C -0.079776 0.000823 0.001737 0.000964 0.000192 0.000842
9 H -0.040288 -0.000070 0.002134 -0.000486 0.001577 0.000191
10 H 0.002631 -0.000068 0.000057 -0.000062 0.000000 -0.000009
11 H -0.001871 0.000055 0.002201 0.000058 0.000004 0.000054
12 C -0.081859 0.272591 0.000413 0.000337 -0.048110 -0.047386
13 C 0.000823 -0.079776 0.000842 0.000192 0.000964 0.001737
14 H -0.000070 -0.040288 0.000191 0.001577 -0.000486 0.002134
15 H -0.000068 0.002631 -0.000009 0.000000 -0.000062 0.000057
16 H 0.000055 -0.001871 0.000054 0.000004 0.000058 0.002201
7 8 9 10 11 12
1 C 0.272591 -0.079776 -0.040288 0.002631 -0.001871 -0.081859
2 C -0.081859 0.000823 -0.000070 -0.000068 0.000055 0.272591
3 H -0.047386 0.001737 0.002134 0.000057 0.002201 0.000413
4 H -0.048110 0.000964 -0.000486 -0.000062 0.000058 0.000337
5 H 0.000337 0.000192 0.001577 0.000000 0.000004 -0.048110
6 H 0.000413 0.000842 0.000191 -0.000009 0.000054 -0.047386
7 C 5.269494 0.545288 0.397885 -0.051328 -0.054735 0.004570
8 C 0.545288 5.194367 -0.040748 0.396082 0.399774 -0.000035
9 H 0.397885 -0.040748 0.460062 -0.002132 0.002314 -0.000063
10 H -0.051328 0.396082 -0.002132 0.466465 -0.021613 0.000001
11 H -0.054735 0.399774 0.002314 -0.021613 0.468200 -0.000002
12 C 0.004570 -0.000035 -0.000063 0.000001 -0.000002 5.269494
13 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545288
14 H -0.000063 0.000000 0.000002 0.000000 0.000000 0.397885
15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051328
16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054735
13 14 15 16
1 C 0.000823 -0.000070 -0.000068 0.000055
2 C -0.079776 -0.040288 0.002631 -0.001871
3 H 0.000842 0.000191 -0.000009 0.000054
4 H 0.000192 0.001577 0.000000 0.000004
5 H 0.000964 -0.000486 -0.000062 0.000058
6 H 0.001737 0.002134 0.000057 0.002201
7 C -0.000035 -0.000063 0.000001 -0.000002
8 C 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000002 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000
12 C 0.545288 0.397885 -0.051328 -0.054735
13 C 5.194367 -0.040748 0.396082 0.399774
14 H -0.040748 0.460062 -0.002132 0.002314
15 H 0.396082 -0.002132 0.466465 -0.021613
16 H 0.399774 0.002314 -0.021613 0.468200
Mulliken atomic charges:
1
1 C -0.452674
2 C -0.452674
3 H 0.225730
4 H 0.218349
5 H 0.218349
6 H 0.225730
7 C -0.207061
8 C -0.419508
9 H 0.219624
10 H 0.209976
11 H 0.205563
12 C -0.207061
13 C -0.419508
14 H 0.219624
15 H 0.209976
16 H 0.205563
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.008595
2 C -0.008595
7 C 0.012563
8 C -0.003969
12 C 0.012563
13 C -0.003969
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): <R**2>= 894.9563
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= -0.2021 Z= 0.0000 Tot= 0.2021
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -39.1936 YY= -37.1324 ZZ= -40.7031
XY= 0.0000 XZ= 1.8688 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.1839 YY= 1.8773 ZZ= -1.6934
XY= 0.0000 XZ= 1.8688 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= -0.0825 ZZZ= 0.0000 XYY= 0.0000
XXY= 4.8092 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.7240
YYZ= 0.0000 XYZ= -5.0254
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -986.3248 YYYY= -120.6280 ZZZZ= -94.9161 XXXY= 0.0000
XXXZ= 41.5650 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.2332
ZZZY= 0.0000 XXYY= -185.2605 XXZZ= -198.7050 YYZZ= -33.6393
XXYZ= 0.0000 YYXZ= -1.9418 ZZXY= 0.0000
N-N= 2.132979187975D+02 E-N=-9.647767097068D+02 KE= 2.312831321531D+02
1\1\GINC-CX1-14-33-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\04-Mar-2013\0\\#
opt hf/3-21g geom=connectivity\\react_anti\\0,1\C,-0.0458498629,0.430
3661455,0.4929945975\C,0.4469906593,-1.0006618547,0.1481713613\H,0.400
9974072,1.1338852279,-0.1995672381\H,0.2971415296,0.6872758859,1.49182
98648\H,-0.031888963,-1.7071966004,0.8210759308\H,0.1384789664,-1.2464
582073,-0.8611146068\C,-1.5507891554,0.522568482,0.4349514579\C,-2.224
8000289,1.2581733173,-0.4233615016\H,-2.0810257587,-0.0822159041,1.151
2360947\H,-3.2979567373,1.2787634907,-0.4318152696\H,-1.7305138828,1.8
734142301,-1.1526677335\C,1.9459800313,-1.1125511927,0.2794123504\C,2.
7708734602,-1.3489180185,-0.7184793396\H,2.3372864992,-0.9674569125,1.
2722897786\H,3.8329945826,-1.4060226631,-0.5742624074\H,2.4174629134,-
1.4980317959,-1.7222690693\\Version=EM64L-G09RevC.01\State=1-A\HF=-231
.6926024\RMSD=2.366e-09\RMSF=1.824e-05\Dipole=-0.0062228,-0.0205899,0.
0765544\Quadrupole=0.764965,-1.9308494,1.1658844,0.3418106,0.0406591,-
0.8669243\PG=C01 [X(C6H10)]\\@
I do not feel obliged to believe that the same God who
has endowed us with sense, reason, and intellect has
intended us to forgo their use.
--Galileo Galilei
Job cpu time: 0 days 0 hours 0 minutes 42.5 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 4 13:10:52 2013.