CCL:G: Gaussian severe error 2070
- From: "Jan Hein Hooijschuur"
<j.h.hooijschuur^vu.nl>
- Subject: CCL:G: Gaussian severe error 2070
- Date: Wed, 7 Mar 2012 09:22:26 -0500
Sent to CCL by: "Jan Hein Hooijschuur" [j.h.hooijschuur=vu.nl]
Dear sir/madam,
When performing calculations with Gaussian (GaussView 3.09) I always get a
"Severe Error message 2070" message when doing 'Semiemperical
calculations'. While the 'Hartree Fock' and 'DFT' causes no problem.
I just try to calculate the IR and Raman spectra of water (and in this case
toluene) as preparation of a student practicum course.
Just below the log/output file is shown.
Kind regards,
Jan-Hein Hooijschuur
VU University Amsterdam
-----------------------------------------------------------------------------
Entering Link 1 = C:\G03W\l1.exe PID= 2196.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc.
All Rights Reserved.
This is the Gaussian(R) 03 program. It is based on the
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 DFARS:
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Use, duplication or disclosure by the US Government is subject
to restrictions as set forth in subparagraph (c)(1)(ii) of the
Rights in Technical Data and Computer Software clause at DFARS
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Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
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 subparagraph (c) of the
Commercial Computer Software - Restricted Rights clause at FAR
52.227-19.
Gaussian, Inc.
Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA
---------------------------------------------------------------
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 03, Revision B.04,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev,
A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala,
K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Pittsburgh PA, 2003.
*********************************************
Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003
07-Mar-2012
*********************************************
%chk=toluene_AM1.chk
%mem=6MW
%nproc=1
Will use up to 1 processors via shared memory.
Default route: MaxDisk=2000MB
--------------------
# opt freq=raman am1
--------------------
1/14=-1,18=50,26=3,38=1/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=2,11=9,12=1,16=1,25=1,30=1/1;
4/5=3,11=1,20=5,22=1,24=3,35=1/1,2;
6/7=2,8=2,9=2,10=2/1;
7//16;
1/14=-1,18=50/3(1);
99//99;
2/9=110/2;
3/5=2,11=9,12=1,16=1,25=1,30=1/1;
4/5=5,11=1,16=3,20=5,22=1,24=3,35=1/1,2;
7//16;
1/14=-1,18=50/3(-4);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C
C 1 B1
C 2 B2 1 A1
C 3 B3 2 A2 1 D1 0
C 4 B4 3 A3 2 D2 0
C 1 B5 2 A4 3 D3 0
H 1 B6 6 A5 5 D4 0
H 2 B7 1 A6 6 D5 0
H 4 B8 3 A7 2 D6 0
H 5 B9 4 A8 3 D7 0
H 6 B10 1 A9 2 D8 0
C 3 B11 2 A10 1 D9 0
H 12 B12 3 A11 2 D10 0
H 12 B13 3 A12 2 D11 0
H 12 B14 3 A13 2 D12 0
Variables:
B1 1.4014
B2 1.4014
B3 1.4014
B4 1.4014
B5 1.4014
B6 1.07
B7 1.07
B8 1.07
B9 1.07
B10 1.07
B11 1.54
B12 1.07
B13 1.07
B14 1.07
A1 120.
A2 120.
A3 120.
A4 120.
A5 120.
A6 120.
A7 120.
A8 120.
A9 120.
A10 120.
A11 109.47122
A12 109.47122
A13 109.47122
D1 0.
D2 0.
D3 0.
D4 180.
D5 180.
D6 180.
D7 -180.
D8 -180.
D9 -180.
D10 90.
D11 -150.
D12 -30.
3 tetrahedral angles replaced.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
--------------------------
--------------------------
! Name Definition Value Derivative Info.
!
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4014 estimate D2E/DX2
!
! R2 R(1,6) 1.4014 estimate D2E/DX2
!
! R3 R(1,7) 1.07 estimate D2E/DX2
!
! R4 R(2,3) 1.4014 estimate D2E/DX2
!
! R5 R(2,8) 1.07 estimate D2E/DX2
!
! R6 R(3,4) 1.4014 estimate D2E/DX2
!
! R7 R(3,12) 1.54 estimate D2E/DX2
!
! R8 R(4,5) 1.4014 estimate D2E/DX2
!
! R9 R(4,9) 1.07 estimate D2E/DX2
!
! R10 R(5,6) 1.4014 estimate D2E/DX2
!
! R11 R(5,10) 1.07 estimate D2E/DX2
!
! R12 R(6,11) 1.07 estimate D2E/DX2
!
! R13 R(12,13) 1.07 estimate D2E/DX2
!
! R14 R(12,14) 1.07 estimate D2E/DX2
!
! R15 R(12,15) 1.07 estimate D2E/DX2
!
! A1 A(2,1,6) 120.0 estimate D2E/DX2
!
! A2 A(2,1,7) 120.0 estimate D2E/DX2
!
! A3 A(6,1,7) 120.0 estimate D2E/DX2
!
! A4 A(1,2,3) 120.0 estimate D2E/DX2
!
! A5 A(1,2,8) 120.0 estimate D2E/DX2
!
! A6 A(3,2,8) 120.0 estimate D2E/DX2
!
! A7 A(2,3,4) 120.0 estimate D2E/DX2
!
! A8 A(2,3,12) 120.0 estimate D2E/DX2
!
! A9 A(4,3,12) 120.0 estimate D2E/DX2
!
! A10 A(3,4,5) 120.0 estimate D2E/DX2
!
! A11 A(3,4,9) 120.0 estimate D2E/DX2
!
! A12 A(5,4,9) 120.0 estimate D2E/DX2
!
! A13 A(4,5,6) 120.0 estimate D2E/DX2
!
! A14 A(4,5,10) 120.0 estimate D2E/DX2
!
! A15 A(6,5,10) 120.0 estimate D2E/DX2
!
! A16 A(1,6,5) 120.0 estimate D2E/DX2
!
! A17 A(1,6,11) 120.0 estimate D2E/DX2
!
! A18 A(5,6,11) 120.0 estimate D2E/DX2
!
! A19 A(3,12,13) 109.4712 estimate D2E/DX2
!
! A20 A(3,12,14) 109.4712 estimate D2E/DX2
!
! A21 A(3,12,15) 109.4712 estimate D2E/DX2
!
! A22 A(13,12,14) 109.4712 estimate D2E/DX2
!
! A23 A(13,12,15) 109.4712 estimate D2E/DX2
!
! A24 A(14,12,15) 109.4712 estimate D2E/DX2
!
! D1 D(6,1,2,3) 0.0 estimate D2E/DX2
!
! D2 D(6,1,2,8) 180.0 estimate D2E/DX2
!
! D3 D(7,1,2,3) 180.0 estimate D2E/DX2
!
! D4 D(2,1,6,5) 0.0 estimate D2E/DX2
!
! D5 D(2,1,6,11) 180.0 estimate D2E/DX2
!
! D6 D(7,1,6,5) 180.0 estimate D2E/DX2
!
! D7 D(1,2,3,4) 0.0 estimate D2E/DX2
!
! D8 D(1,2,3,12) 180.0 estimate D2E/DX2
!
! D9 D(8,2,3,4) 180.0 estimate D2E/DX2
!
! D10 D(2,3,4,5) 0.0 estimate D2E/DX2
!
! D11 D(2,3,4,9) 180.0 estimate D2E/DX2
!
! D12 D(12,3,4,5) 180.0 estimate D2E/DX2
!
! D13 D(2,3,12,13) 90.0 estimate D2E/DX2
!
! D14 D(2,3,12,14) -150.0 estimate D2E/DX2
!
! D15 D(4,3,12,13) -90.0 estimate D2E/DX2
!
! D16 D(3,4,5,6) 0.0 estimate D2E/DX2
!
! D17 D(3,4,5,10) 180.0 estimate D2E/DX2
!
! D18 D(9,4,5,6) 180.0 estimate D2E/DX2
!
! D19 D(4,5,6,1) 0.0 estimate D2E/DX2
!
! D20 D(4,5,6,11) 180.0 estimate D2E/DX2
!
! D21 D(10,5,6,1) 180.0 estimate D2E/DX2
!
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 70 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.000000
2 6 0 0.000000 0.000000 1.401400
3 6 0 1.213648 0.000000 2.102100
4 6 0 2.427296 0.000000 1.401400
5 6 0 2.427296 0.000000 0.000000
6 6 0 1.213648 0.000000 -0.700700
7 1 0 -0.926647 0.000000 -0.535000
8 1 0 -0.926647 0.000000 1.936400
9 1 0 3.353943 0.000000 1.936400
10 1 0 3.353943 0.000000 -0.535000
11 1 0 1.213648 0.000000 -1.770700
12 6 0 1.213648 0.000000 3.642100
13 1 0 1.213648 -1.008806 3.998767
14 1 0 2.087299 0.504403 3.998767
15 1 0 0.339997 0.504403 3.998767
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.401400 0.000000
3 C 2.427296 1.401400 0.000000
4 C 2.802800 2.427296 1.401400 0.000000
5 C 2.427296 2.802800 2.427296 1.401400 0.000000
6 C 1.401400 2.427296 2.802800 2.427296 1.401400
7 H 1.070000 2.146700 3.396345 3.872800 3.396345
8 H 2.146700 1.070000 2.146700 3.396345 3.872800
9 H 3.872800 3.396345 2.146700 1.070000 2.146700
10 H 3.396345 3.872800 3.396345 2.146700 1.070000
11 H 2.146700 3.396345 3.872800 3.396345 2.146700
12 C 3.838989 2.548270 1.540000 2.548270 3.838989
13 H 4.298926 3.039234 2.148263 3.039234 4.298926
14 H 4.538874 3.370097 2.148263 2.667646 4.044769
15 H 4.044769 2.667646 2.148263 3.370097 4.538874
6 7 8 9 10
6 C 0.000000
7 H 2.146700 0.000000
8 H 3.396345 2.471400 0.000000
9 H 3.396345 4.942800 4.280590 0.000000
10 H 2.146700 4.280590 4.942800 2.471400 0.000000
11 H 1.070000 2.471400 4.280590 4.280590 2.471400
12 C 4.342800 4.693509 2.736837 2.736837 4.693509
13 H 4.806524 5.114058 3.138775 3.138775 5.114058
14 H 4.806524 5.467480 3.686686 2.472279 4.734327
15 H 4.806524 4.734327 2.472279 3.686686 5.467480
11 12 13 14 15
11 H 0.000000
12 C 5.412800 0.000000
13 H 5.856999 1.070000 0.000000
14 H 5.856999 1.070000 1.747303 0.000000
15 H 5.856999 1.070000 1.747303 1.747303 0.000000
Stoichiometry C7H8
Framework group CS[SG(C3H2),X(C4H6)]
Deg. of freedom 22
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 -1.202124 1.213648
2 6 0 0.000000 0.199276 1.213648
3 6 0 0.000000 0.899976 0.000000
4 6 0 0.000000 0.199276 -1.213648
5 6 0 0.000000 -1.202124 -1.213648
6 6 0 0.000000 -1.902824 0.000000
7 1 0 0.000000 -1.737124 2.140295
8 1 0 0.000000 0.734276 2.140295
9 1 0 0.000000 0.734276 -2.140295
10 1 0 0.000000 -1.737124 -2.140295
11 1 0 0.000000 -2.972824 0.000000
12 6 0 0.000000 2.439976 0.000000
13 1 0 1.008806 2.796643 0.000000
14 1 0 -0.504403 2.796643 -0.873651
15 1 0 -0.504403 2.796643 0.873651
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4786611 2.5095421 1.7393815
Standard basis: VSTO-3G (5D, 7F)
There are 22 symmetry adapted basis functions of A' symmetry.
There are 14 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
36 basis functions, 108 primitive gaussians, 36 cartesian basis
functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 138.1349628232 Hartrees.
NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F
Simple Huckel Guess.
Initial guess orbital symmetries:
Occupied (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')
The electronic state of the initial guess is 1-A'.
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated without deorthogonalization.
Closed-shell calculation: 18 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 6.83D-01 DiagD=T ESCF= 69.840683 Diff= 2.65D+00 RMSDP= 2.36D-01.
It= 2 PL= 5.36D-02 DiagD=T ESCF= 13.506726 Diff=-5.63D+00 RMSDP= 6.09D-03.
It= 3 PL= 1.42D-02 DiagD=F ESCF= 9.299585 Diff=-4.21D-01 RMSDP= 2.62D-03.
It= 4 PL= 1.45D-03 DiagD=F ESCF= 8.731716 Diff=-5.68D-02 RMSDP= 2.14D-04.
It= 5 PL= 7.66D-04 DiagD=F ESCF= 8.888949 Diff= 1.57D-02 RMSDP= 9.81D-05.
It= 6 PL= 4.46D-04 DiagD=F ESCF= 8.888216 Diff=-7.33D-05 RMSDP= 1.16D-04.
It= 7 PL= 9.38D-05 DiagD=F ESCF= 8.887599 Diff=-6.17D-05 RMSDP= 1.06D-05.
It= 8 PL= 5.23D-05 DiagD=F ESCF= 8.887953 Diff= 3.54D-05 RMSDP= 5.15D-06.
It= 9 PL= 3.09D-05 DiagD=F ESCF= 8.887951 Diff=-1.85D-07 RMSDP= 6.57D-06.
It= 10 PL= 3.01D-06 DiagD=F ESCF= 8.887949 Diff=-1.73D-07 RMSDP= 6.25D-07.
It= 11 PL= 1.90D-06 DiagD=F ESCF= 8.887950 Diff= 1.03D-07 RMSDP= 2.82D-07.
It= 12 PL= 1.21D-06 DiagD=F ESCF= 8.887950 Diff=-5.97D-10 RMSDP= 3.30D-07.
It= 13 PL= 2.75D-07 DiagD=F ESCF= 8.887950 Diff=-4.77D-10 RMSDP= 3.70D-08.
Energy= 0.032663254320 NIter= 14.
Dipole moment= 0.009331 0.108240 0.000000
**********************************************************************
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')
Virtual (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 -- -1.44397 -1.22363 -1.15673 -1.02236 -0.85670
Alpha occ. eigenvalues -- -0.81393 -0.64389 -0.59152 -0.57968 -0.53439
Alpha occ. eigenvalues -- -0.52339 -0.50941 -0.48773 -0.47089 -0.43810
Alpha occ. eigenvalues -- -0.43659 -0.35327 -0.34529
Alpha virt. eigenvalues -- 0.01898 0.01996 0.10694 0.14157 0.14953
Alpha virt. eigenvalues -- 0.15325 0.15982 0.16459 0.16942 0.17411
Alpha virt. eigenvalues -- 0.17718 0.18381 0.19268 0.19484 0.20604
Alpha virt. eigenvalues -- 0.20907 0.21216 0.22679
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.125159 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 4.127681 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 4.078811 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 4.127681 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 4.125159 0.000000
6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.134414
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.871513 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.870902 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.870902 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.871513 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.871945 0.000000
12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166920
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 14 15
1 C 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000
6 C 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000
12 C 0.000000 0.000000 0.000000
13 H 0.916354 0.000000 0.000000
14 H 0.000000 0.920523 0.000000
15 H 0.000000 0.000000 0.920523
Mulliken atomic charges:
1
1 C -0.125159
2 C -0.127681
3 C -0.078811
4 C -0.127681
5 C -0.125159
6 C -0.134414
7 H 0.128487
8 H 0.129098
9 H 0.129098
10 H 0.128487
11 H 0.128055
12 C -0.166920
13 H 0.083646
14 H 0.079477
15 H 0.079477
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.003328
2 C 0.001417
3 C -0.078811
4 C 0.001417
5 C 0.003328
6 C -0.006359
7 H 0.000000
8 H 0.000000
9 H 0.000000
10 H 0.000000
11 H 0.000000
12 C 0.075680
13 H 0.000000
14 H 0.000000
15 H 0.000000
Sum of Mulliken charges= 0.00000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.024755522 -0.000100923 0.014469515
2 6 0.023242157 -0.000150628 -0.013401178
3 6 0.000000001 -0.000202527 0.028437872
4 6 -0.023242157 -0.000150628 -0.013401177
5 6 -0.024755523 -0.000100924 0.014469515
6 6 0.000000000 -0.000025162 0.027440842
7 1 -0.018338605 0.000018047 -0.010442506
8 1 -0.018367089 0.000066178 0.010704854
9 1 0.018367088 0.000066178 0.010704854
10 1 0.018338605 0.000018047 -0.010442506
11 1 0.000000000 0.000033427 -0.021094255
12 6 0.000000000 0.001398791 -0.069889185
13 1 0.000000000 -0.033345035 0.010177647
14 1 0.028586822 0.016237579 0.011132855
15 1 -0.028586822 0.016237580 0.011132855
-------------------------------------------------------------------
Cartesian Forces: Max 0.069889185 RMS 0.018497395
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.037445828 RMS 0.011229404
Search for a local minimum.
Step number 1 out of a maximum of 70
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
RFO step: Lambda= 3.14748154D-03.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.03660218 RMS(Int)= 0.00014919
Iteration 2 RMS(Cart)= 0.00021937 RMS(Int)= 0.00000837
Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000837
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.64826 -0.00720 0.00000 -0.01529 -0.01529 2.63298
R2 2.64826 -0.00657 0.00000 -0.01485 -0.01485 2.63341
R3 2.02201 0.02110 0.00000 0.05649 0.05649 2.07850
R4 2.64826 -0.00705 0.00000 -0.01478 -0.01479 2.63348
R5 2.02201 0.02126 0.00000 0.05658 0.05658 2.07859
R6 2.64826 -0.00705 0.00000 -0.01478 -0.01479 2.63348
R7 2.91018 -0.03745 0.00000 -0.12734 -0.12734 2.78284
R8 2.64826 -0.00720 0.00000 -0.01529 -0.01529 2.63298
R9 2.02201 0.02126 0.00000 0.05658 0.05658 2.07859
R10 2.64826 -0.00657 0.00000 -0.01485 -0.01485 2.63341
R11 2.02201 0.02110 0.00000 0.05649 0.05649 2.07850
R12 2.02201 0.02109 0.00000 0.05661 0.05661 2.07862
R13 2.02201 0.03483 0.00000 0.09310 0.09310 2.11510
R14 2.02201 0.03471 0.00000 0.09273 0.09275 2.11475
R15 2.02201 0.03471 0.00000 0.09273 0.09275 2.11475
A1 2.09440 0.00022 0.00000 0.00151 0.00151 2.09591
A2 2.09440 -0.00024 0.00000 -0.00092 -0.00092 2.09347
A3 2.09440 0.00002 0.00000 -0.00059 -0.00059 2.09380
A4 2.09440 -0.00080 0.00000 -0.00242 -0.00241 2.09198
A5 2.09440 0.00049 0.00000 0.00114 0.00113 2.09553
A6 2.09440 0.00031 0.00000 0.00128 0.00127 2.09566
A7 2.09440 0.00125 0.00000 0.00285 0.00283 2.09723
A8 2.09440 -0.00063 0.00000 -0.00142 -0.00146 2.09294
A9 2.09440 -0.00063 0.00000 -0.00143 -0.00146 2.09294
A10 2.09440 -0.00080 0.00000 -0.00242 -0.00241 2.09198
A11 2.09440 0.00031 0.00000 0.00128 0.00127 2.09566
A12 2.09440 0.00049 0.00000 0.00114 0.00113 2.09553
A13 2.09440 0.00022 0.00000 0.00151 0.00151 2.09591
A14 2.09440 -0.00024 0.00000 -0.00092 -0.00092 2.09347
A15 2.09440 0.00002 0.00000 -0.00059 -0.00059 2.09380
A16 2.09440 -0.00009 0.00000 -0.00104 -0.00105 2.09335
A17 2.09440 0.00004 0.00000 0.00052 0.00052 2.09492
A18 2.09440 0.00004 0.00000 0.00052 0.00052 2.09492
A19 1.91063 -0.00237 0.00000 -0.01186 -0.01188 1.89876
A20 1.91063 0.00004 0.00000 0.00147 0.00145 1.91208
A21 1.91063 -0.00015 0.00000 0.00143 0.00145 1.91208
A22 1.91063 0.00090 0.00000 0.00205 0.00249 1.91313
A23 1.91063 0.00052 0.00000 0.00197 0.00249 1.91313
A24 1.91063 0.00106 0.00000 0.00495 0.00394 1.91457
D1 0.00000 0.00003 0.00000 0.00230 0.00229 0.00229
D2 3.14159 -0.00007 0.00000 -0.00286 -0.00286 3.13873
D3 3.14159 0.00002 0.00000 0.00310 0.00310 -3.13849
D4 0.00000 -0.00001 0.00000 0.00102 0.00086 0.00086
D5 3.14159 0.00003 0.00000 0.00242 0.00242 -3.13917
D6 3.14159 -0.00001 0.00000 0.00022 0.00006 -3.14153
D7 0.00000 -0.00004 0.00000 -0.00567 -0.00547 -0.00547
D8 3.14159 0.00023 0.00000 0.00823 0.00824 -3.13335
D9 3.14159 0.00005 0.00000 -0.00051 -0.00031 3.14128
D10 0.00000 0.00004 0.00000 0.00572 0.00547 0.00547
D11 3.14159 -0.00005 0.00000 0.00040 0.00031 -3.14128
D12 3.14159 -0.00023 0.00000 -0.00818 -0.00824 3.13335
D13 1.57080 0.00002 0.00000 -0.00628 -0.00684 1.56396
D14 -2.61799 -0.00031 0.00000 -0.01014 -0.01014 -2.62814
D15 -1.57080 0.00029 0.00000 0.00762 0.00684 -1.56396
D16 0.00000 -0.00003 0.00000 -0.00240 -0.00229 -0.00229
D17 3.14159 -0.00002 0.00000 -0.00320 -0.00310 3.13849
D18 3.14159 0.00007 0.00000 0.00292 0.00286 -3.13873
D19 0.00000 0.00001 0.00000 -0.00097 -0.00086 -0.00086
D20 3.14159 -0.00003 0.00000 -0.00237 -0.00242 3.13917
D21 3.14159 0.00001 0.00000 -0.00017 -0.00006 3.14153
Item Value Threshold Converged?
Maximum Force 0.037446 0.000450 NO
RMS Force 0.011229 0.000300 NO
Maximum Displacement 0.109793 0.001800 NO
RMS Displacement 0.036673 0.001200 NO
Predicted change in Energy=-1.068338D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.007169 -0.001484 0.023622
2 6 0 0.005790 0.002617 1.416926
3 6 0 1.213648 0.007959 2.111983
4 6 0 2.421506 0.002617 1.416926
5 6 0 2.420127 -0.001484 0.023622
6 6 0 1.213648 -0.003016 -0.673779
7 1 0 -0.945330 -0.002748 -0.526389
8 1 0 -0.946704 0.006551 1.967024
9 1 0 3.374000 0.006551 1.967024
10 1 0 3.372626 -0.002748 -0.526389
11 1 0 1.213648 -0.003950 -1.773736
12 6 0 1.213648 0.001781 3.584586
13 1 0 1.213648 -1.059332 3.940667
14 1 0 2.128643 0.524450 3.961337
15 1 0 0.298653 0.524450 3.961337
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.393311 0.000000
3 C 2.411832 1.393576 0.000000
4 C 2.787532 2.415715 1.393576 0.000000
5 C 2.412958 2.787532 2.411832 1.393311 0.000000
6 C 1.393543 2.414539 2.785784 2.414539 1.393543
7 H 1.099894 2.163592 3.409151 3.887426 3.410105
8 H 2.164890 1.099940 2.165210 3.412837 3.887470
9 H 3.887470 3.412837 2.165210 1.099940 2.164890
10 H 3.410105 3.887426 3.409151 2.163592 1.099894
11 H 2.164738 3.411639 3.885737 3.411639 2.164738
12 C 3.759796 2.481466 1.472616 2.481466 3.759796
13 H 4.232951 2.992645 2.117355 2.992645 4.232951
14 H 4.503649 3.354525 2.126990 2.613830 3.983362
15 H 3.983362 2.613830 2.126990 3.354525 4.503649
6 7 8 9 10
6 C 0.000000
7 H 2.164003 0.000000
8 H 3.411899 2.493430 0.000000
9 H 3.411899 4.987364 4.320704 0.000000
10 H 2.164003 4.317956 4.987364 2.493430 0.000000
11 H 1.099957 2.493404 4.319781 4.319781 2.493404
12 C 4.258368 4.643417 2.698824 2.698824 4.643417
13 H 4.733806 5.072686 3.114241 3.114241 5.072686
14 H 4.753918 5.465064 3.701792 2.407576 4.686695
15 H 4.753918 4.686695 2.407576 3.701792 5.465064
11 12 13 14 15
11 H 0.000000
12 C 5.358325 0.000000
13 H 5.811043 1.119265 0.000000
14 H 5.831593 1.119080 1.829210 0.000000
15 H 5.831593 1.119080 1.829210 1.829989 0.000000
Stoichiometry C7H8
Framework group CS[SG(C3H2),X(C4H6)]
Deg. of freedom 22
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.001059 -1.184264 1.206479
2 6 0 -0.001059 0.209046 1.207858
3 6 0 -0.004354 0.904116 0.000000
4 6 0 -0.001059 0.209046 -1.207858
5 6 0 -0.001059 -1.184264 -1.206479
6 6 0 -0.001580 -1.881667 0.000000
7 1 0 -0.001414 -1.734276 2.158978
8 1 0 -0.003373 0.759153 2.160352
9 1 0 -0.003373 0.759153 -2.160352
10 1 0 -0.001414 -1.734276 -2.158978
11 1 0 -0.003884 -2.981621 0.000000
12 6 0 0.006159 2.376695 0.000000
13 1 0 1.068316 2.729650 0.000000
14 1 0 -0.515399 2.754982 -0.914995
15 1 0 -0.515399 2.754982 0.914995
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4858282 2.5870332 1.7788575
Standard basis: VSTO-3G (5D, 7F)
There are 22 symmetry adapted basis functions of A' symmetry.
There are 14 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
36 basis functions, 108 primitive gaussians, 36 cartesian basis
functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 138.5747724282 Hartrees.
NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (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')
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated without deorthogonalization.
Closed-shell calculation: 18 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 6.86D-01 DiagD=T ESCF= 69.492193 Diff= 2.61D+00 RMSDP= 2.36D-01.
It= 2 PL= 5.26D-02 DiagD=T ESCF= 10.787441 Diff=-5.87D+00 RMSDP= 5.83D-03.
It= 3 PL= 1.42D-02 DiagD=F ESCF= 6.748004 Diff=-4.04D-01 RMSDP= 2.49D-03.
It= 4 PL= 2.23D-03 DiagD=F ESCF= 6.218099 Diff=-5.30D-02 RMSDP= 1.96D-04.
It= 5 PL= 1.10D-03 DiagD=F ESCF= 6.365246 Diff= 1.47D-02 RMSDP= 8.71D-05.
It= 6 PL= 5.48D-04 DiagD=F ESCF= 6.364618 Diff=-6.28D-05 RMSDP= 8.58D-05.
It= 7 PL= 8.41D-05 DiagD=F ESCF= 6.364221 Diff=-3.97D-05 RMSDP= 6.42D-06.
It= 8 PL= 4.92D-05 DiagD=F ESCF= 6.364415 Diff= 1.95D-05 RMSDP= 3.48D-06.
It= 9 PL= 2.96D-05 DiagD=F ESCF= 6.364415 Diff=-7.35D-08 RMSDP= 5.27D-06.
It= 10 PL= 2.53D-06 DiagD=F ESCF= 6.364414 Diff=-9.96D-08 RMSDP= 3.18D-07.
It= 11 PL= 1.35D-06 DiagD=F ESCF= 6.364414 Diff= 5.95D-08 RMSDP= 1.32D-07.
It= 12 PL= 7.91D-07 DiagD=F ESCF= 6.364414 Diff=-1.53D-10 RMSDP= 1.34D-07.
It= 13 PL= 2.02D-07 DiagD=F ESCF= 6.364414 Diff=-7.10D-11 RMSDP= 1.79D-08.
Energy= 0.023389249863 NIter= 14.
Dipole moment= 0.013829 0.095298 0.000000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.002318241 -0.000113483 -0.001086452
2 6 -0.005375611 0.000411885 -0.005865496
3 6 0.000000000 -0.000807308 0.001956963
4 6 0.005375611 0.000411885 -0.005865496
5 6 0.002318243 -0.000113482 -0.001086452
6 6 0.000000000 0.000005518 -0.002420018
7 1 -0.000031174 -0.000017769 0.000016854
8 1 -0.000036277 -0.000076876 0.000024043
9 1 0.000036276 -0.000076876 0.000024043
10 1 0.000031173 -0.000017769 0.000016855
11 1 0.000000000 -0.000042694 0.000184816
12 6 -0.000000001 0.001418097 0.003751636
13 1 0.000000000 0.001406661 0.003167231
14 1 -0.001865290 -0.001193894 0.003590736
15 1 0.001865290 -0.001193894 0.003590736
-------------------------------------------------------------------
Cartesian Forces: Max 0.005865496 RMS 0.002181546
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.014098381 RMS 0.003011832
Search for a local minimum.
Step number 2 out of a maximum of 70
All quantities printed in internal units (Hartrees-Bohrs-Radians)
2 1 0.2740119E-02 0.6112889E-02 0.4482528
Update second derivatives using D2CorL and points 1 2
Trust test= 8.68D-01 RLast= 2.45D-01 DXMaxT set to 4.24D-01
RFO step: Lambda= 1.53991562D-04.
Quartic linear search produced a step of -0.10636.
Iteration 1 RMS(Cart)= 0.01893553 RMS(Int)= 0.00011253
Iteration 2 RMS(Cart)= 0.00008740 RMS(Int)= 0.00005377
Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005377
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.63298 0.00219 0.00163 0.00120 0.00282 2.63580
R2 2.63341 0.00209 0.00158 0.00096 0.00254 2.63595
R3 2.07850 0.00002 -0.00601 0.00768 0.00167 2.08017
R4 2.63348 0.00920 0.00157 0.01267 0.01424 2.64771
R5 2.07859 0.00004 -0.00602 0.00784 0.00182 2.08041
R6 2.63348 0.00920 0.00157 0.01267 0.01424 2.64771
R7 2.78284 0.01410 0.01354 0.01698 0.03052 2.81336
R8 2.63298 0.00219 0.00163 0.00120 0.00282 2.63580
R9 2.07859 0.00004 -0.00602 0.00784 0.00182 2.08041
R10 2.63341 0.00209 0.00158 0.00096 0.00254 2.63595
R11 2.07850 0.00002 -0.00601 0.00768 0.00167 2.08017
R12 2.07862 -0.00018 -0.00602 0.00726 0.00124 2.07985
R13 2.11510 -0.00033 -0.00990 0.01201 0.00211 2.11721
R14 2.11475 -0.00087 -0.00986 0.01092 0.00108 2.11583
R15 2.11475 -0.00087 -0.00986 0.01092 0.00108 2.11583
A1 2.09591 0.00066 -0.00016 0.00102 0.00085 2.09676
A2 2.09347 -0.00036 0.00010 -0.00087 -0.00077 2.09271
A3 2.09380 -0.00030 0.00006 -0.00015 -0.00009 2.09372
A4 2.09198 0.00172 0.00026 0.00549 0.00576 2.09774
A5 2.09553 -0.00085 -0.00012 -0.00253 -0.00266 2.09287
A6 2.09566 -0.00086 -0.00013 -0.00294 -0.00308 2.09258
A7 2.09723 -0.00525 -0.00030 -0.01259 -0.01287 2.08436
A8 2.09294 0.00262 0.00015 0.00630 0.00645 2.09939
A9 2.09294 0.00262 0.00015 0.00630 0.00645 2.09939
A10 2.09198 0.00172 0.00026 0.00549 0.00576 2.09774
A11 2.09566 -0.00086 -0.00013 -0.00294 -0.00308 2.09258
A12 2.09553 -0.00085 -0.00012 -0.00253 -0.00266 2.09287
A13 2.09591 0.00066 -0.00016 0.00102 0.00085 2.09676
A14 2.09347 -0.00036 0.00010 -0.00087 -0.00077 2.09271
A15 2.09380 -0.00030 0.00006 -0.00015 -0.00009 2.09372
A16 2.09335 0.00049 0.00011 -0.00041 -0.00033 2.09302
A17 2.09492 -0.00025 -0.00006 0.00021 0.00016 2.09508
A18 2.09492 -0.00025 -0.00006 0.00021 0.00016 2.09508
A19 1.89876 0.00316 0.00126 0.01145 0.01255 1.91131
A20 1.91208 0.00469 -0.00015 0.02046 0.02014 1.93222
A21 1.91208 0.00460 -0.00015 0.02042 0.02014 1.93222
A22 1.91313 -0.00408 -0.00027 -0.01783 -0.01715 1.89598
A23 1.91313 -0.00425 -0.00027 -0.01790 -0.01715 1.89598
A24 1.91457 -0.00406 -0.00042 -0.01631 -0.01920 1.89537
D1 0.00229 -0.00010 -0.00024 -0.00287 -0.00314 -0.00085
D2 3.13873 0.00013 0.00030 0.00338 0.00367 -3.14079
D3 -3.13849 -0.00006 -0.00033 -0.00203 -0.00238 -3.14087
D4 0.00086 0.00001 -0.00009 -0.00001 -0.00049 0.00037
D5 -3.13917 -0.00004 -0.00026 -0.00125 -0.00150 -3.14068
D6 -3.14153 -0.00003 -0.00001 -0.00085 -0.00126 3.14039
D7 -0.00547 0.00021 0.00058 0.00582 0.00678 0.00131
D8 -3.13335 0.00005 -0.00088 0.00547 0.00459 -3.12877
D9 3.14128 -0.00002 0.00003 -0.00043 -0.00003 3.14125
D10 0.00547 -0.00021 -0.00058 -0.00581 -0.00678 -0.00131
D11 -3.14128 0.00002 -0.00003 0.00042 0.00003 -3.14125
D12 3.13335 -0.00005 0.00088 -0.00546 -0.00459 3.12877
D13 1.56396 0.00012 0.00073 0.00162 0.00103 1.56499
D14 -2.62814 -0.00014 0.00108 -0.00098 0.00006 -2.62808
D15 -1.56396 0.00003 -0.00073 0.00142 -0.00103 -1.56499
D16 -0.00229 0.00010 0.00024 0.00286 0.00314 0.00085
D17 3.13849 0.00006 0.00033 0.00202 0.00238 3.14087
D18 -3.13873 -0.00013 -0.00030 -0.00337 -0.00367 3.14079
D19 -0.00086 -0.00001 0.00009 0.00002 0.00049 -0.00037
D20 3.13917 0.00004 0.00026 0.00125 0.00150 3.14068
D21 3.14153 0.00003 0.00001 0.00086 0.00126 -3.14039
Item Value Threshold Converged?
Maximum Force 0.014098 0.000450 NO
RMS Force 0.003012 0.000300 NO
Maximum Displacement 0.073506 0.001800 NO
RMS Displacement 0.018946 0.001200 NO
Predicted change in Energy=-6.490504D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.006120 -0.000937 0.011396
2 6 0 0.003783 0.007062 1.406175
3 6 0 1.213648 0.010314 2.112804
4 6 0 2.423513 0.007062 1.406175
5 6 0 2.421176 -0.000937 0.011396
6 6 0 1.213648 -0.004717 -0.686867
7 1 0 -0.947187 -0.002773 -0.538979
8 1 0 -0.951385 0.009258 1.953566
9 1 0 3.378681 0.009258 1.953566
10 1 0 3.374483 -0.002773 -0.538979
11 1 0 1.213648 -0.010155 -1.787465
12 6 0 1.213648 0.002360 3.601550
13 1 0 1.213648 -1.055677 3.970079
14 1 0 2.122880 0.520012 4.000235
15 1 0 0.304416 0.520012 4.000235
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.394804 0.000000
3 C 2.423668 1.401109 0.000000
4 C 2.790924 2.419729 1.401109 0.000000
5 C 2.415055 2.790924 2.423668 1.394804 0.000000
6 C 1.394887 2.417589 2.799712 2.417589 1.394887
7 H 1.100777 2.165194 3.420721 3.891701 3.413031
8 H 2.165397 1.100903 2.170881 3.419002 3.891824
9 H 3.891824 3.419002 2.170881 1.100903 2.165397
10 H 3.413031 3.891701 3.420721 2.165194 1.100777
11 H 2.166590 3.415173 3.900323 3.415173 2.166590
12 C 3.787788 2.506684 1.488767 2.506684 3.787788
13 H 4.271038 3.027670 2.141449 3.027670 4.271038
14 H 4.545645 3.388633 2.156128 2.661323 4.033757
15 H 4.033757 2.661323 2.156128 3.388633 4.545645
6 7 8 9 10
6 C 0.000000
7 H 2.165890 0.000000
8 H 3.414594 2.492578 0.000000
9 H 3.414594 4.992600 4.330066 0.000000
10 H 2.165890 4.321669 4.992600 2.492578 0.000000
11 H 1.100612 2.495592 4.322390 4.322390 2.495592
12 C 4.288423 4.670462 2.720894 2.720894 4.670462
13 H 4.774061 5.109737 3.144483 3.144483 5.109737
14 H 4.803225 5.504823 3.728381 2.454946 4.737539
15 H 4.803225 4.737539 2.454946 3.728381 5.504823
11 12 13 14 15
11 H 0.000000
12 C 5.389029 0.000000
13 H 5.851703 1.120382 0.000000
14 H 5.882623 1.119650 1.819452 0.000000
15 H 5.882623 1.119650 1.819452 1.818464 0.000000
Stoichiometry C7H8
Framework group CS[SG(C3H2),X(C4H6)]
Deg. of freedom 22
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.003733 -1.192363 1.207528
2 6 0 -0.003733 0.202439 1.209865
3 6 0 -0.002932 0.909075 0.000000
4 6 0 -0.003733 0.202439 -1.209865
5 6 0 -0.003733 -1.192363 -1.207528
6 6 0 -0.003957 -1.890636 0.000000
7 1 0 -0.005053 -1.742740 2.160835
8 1 0 -0.002789 0.749834 2.165033
9 1 0 -0.002789 0.749834 -2.165033
10 1 0 -0.005053 -1.742740 -2.160835
11 1 0 -0.004831 -2.991247 0.000000
12 6 0 0.013559 2.397751 0.000000
13 1 0 1.073692 2.760206 0.000000
14 1 0 -0.501798 2.799398 -0.909232
15 1 0 -0.501798 2.799398 0.909232
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4741279 2.5497937 1.7597661
Standard basis: VSTO-3G (5D, 7F)
There are 22 symmetry adapted basis functions of A' symmetry.
There are 14 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
36 basis functions, 108 primitive gaussians, 36 cartesian basis
functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 138.0184385023 Hartrees.
NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (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')
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated without deorthogonalization.
Closed-shell calculation: 18 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 6.85D-01 DiagD=T ESCF= 69.138286 Diff= 2.58D+00 RMSDP= 2.36D-01.
It= 2 PL= 5.21D-02 DiagD=T ESCF= 10.685380 Diff=-5.85D+00 RMSDP= 5.87D-03.
It= 3 PL= 1.48D-02 DiagD=F ESCF= 6.612363 Diff=-4.07D-01 RMSDP= 2.53D-03.
It= 4 PL= 2.29D-03 DiagD=F ESCF= 6.070330 Diff=-5.42D-02 RMSDP= 1.99D-04.
It= 5 PL= 1.12D-03 DiagD=F ESCF= 6.221496 Diff= 1.51D-02 RMSDP= 8.80D-05.
It= 6 PL= 5.57D-04 DiagD=F ESCF= 6.220859 Diff=-6.37D-05 RMSDP= 8.72D-05.
It= 7 PL= 9.09D-05 DiagD=F ESCF= 6.220454 Diff=-4.05D-05 RMSDP= 6.79D-06.
It= 8 PL= 5.28D-05 DiagD=F ESCF= 6.220653 Diff= 1.99D-05 RMSDP= 3.71D-06.
It= 9 PL= 3.17D-05 DiagD=F ESCF= 6.220652 Diff=-8.24D-08 RMSDP= 5.67D-06.
It= 10 PL= 2.58D-06 DiagD=F ESCF= 6.220651 Diff=-1.14D-07 RMSDP= 3.31D-07.
It= 11 PL= 1.34D-06 DiagD=F ESCF= 6.220652 Diff= 6.82D-08 RMSDP= 1.35D-07.
It= 12 PL= 7.94D-07 DiagD=F ESCF= 6.220652 Diff=-1.59D-10 RMSDP= 1.36D-07.
It= 13 PL= 2.00D-07 DiagD=F ESCF= 6.220652 Diff=-8.19D-11 RMSDP= 1.84D-08.
Energy= 0.022860922817 NIter= 14.
Dipole moment= 0.016633 0.102599 0.000000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000113943 0.000125290 0.000873843
2 6 0.001499923 -0.000177429 -0.000428129
3 6 0.000000000 0.000042779 0.004723691
4 6 -0.001499923 -0.000177429 -0.000428130
5 6 0.000113944 0.000125290 0.000873842
6 6 0.000000001 -0.000024312 -0.000560024
7 1 0.000585303 -0.000038208 0.000429544
8 1 0.000848962 0.000108025 -0.000155522
9 1 -0.000848962 0.000108025 -0.000155521
10 1 -0.000585304 -0.000038208 0.000429545
11 1 0.000000000 0.000000554 0.000765420
12 6 0.000000000 0.000659529 -0.006194218
13 1 0.000000000 0.001363540 0.000237196
14 1 -0.001388442 -0.001038722 -0.000205769
15 1 0.001388442 -0.001038722 -0.000205768
-------------------------------------------------------------------
Cartesian Forces: Max 0.006194218 RMS 0.001325947
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.006368178 RMS 0.001074712
Search for a local minimum.
Step number 3 out of a maximum of 70
All quantities printed in internal units (Hartrees-Bohrs-Radians)
2 1 0.2220831E-03 0.5221618E-03 0.4253146
Update second derivatives using D2CorL and points 2 3
Trust test= 8.14D-01 RLast= 6.22D-02 DXMaxT set to 4.24D-01
RFO step: Lambda= 1.42029150D-05.
Quartic linear search produced a step of -0.15079.
Iteration 1 RMS(Cart)= 0.00291290 RMS(Int)= 0.00000806
Iteration 2 RMS(Cart)= 0.00000737 RMS(Int)= 0.00000586
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000586
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.63580 -0.00141 -0.00043 -0.00131 -0.00173 2.63407
R2 2.63595 -0.00061 -0.00038 -0.00013 -0.00051 2.63545
R3 2.08017 -0.00072 -0.00025 -0.00117 -0.00142 2.07875
R4 2.64771 -0.00229 -0.00215 -0.00007 -0.00222 2.64549
R5 2.08041 -0.00081 -0.00027 -0.00132 -0.00159 2.07881
R6 2.64771 -0.00229 -0.00215 -0.00007 -0.00222 2.64549
R7 2.81336 -0.00637 -0.00460 -0.00709 -0.01169 2.80167
R8 2.63580 -0.00141 -0.00043 -0.00131 -0.00173 2.63407
R9 2.08041 -0.00081 -0.00027 -0.00132 -0.00159 2.07881
R10 2.63595 -0.00061 -0.00038 -0.00013 -0.00051 2.63545
R11 2.08017 -0.00072 -0.00025 -0.00117 -0.00142 2.07875
R12 2.07985 -0.00077 -0.00019 -0.00134 -0.00153 2.07833
R13 2.11721 -0.00121 -0.00032 -0.00212 -0.00244 2.11478
R14 2.11583 -0.00168 -0.00016 -0.00321 -0.00337 2.11246
R15 2.11583 -0.00168 -0.00016 -0.00321 -0.00337 2.11246
A1 2.09676 -0.00012 -0.00013 0.00010 -0.00002 2.09673
A2 2.09271 -0.00002 0.00012 -0.00044 -0.00032 2.09239
A3 2.09372 0.00014 0.00001 0.00034 0.00035 2.09407
A4 2.09774 0.00044 -0.00087 0.00242 0.00155 2.09929
A5 2.09287 0.00008 0.00040 0.00005 0.00045 2.09332
A6 2.09258 -0.00052 0.00047 -0.00247 -0.00201 2.09057
A7 2.08436 -0.00005 0.00194 -0.00369 -0.00175 2.08260
A8 2.09939 0.00002 -0.00097 0.00184 0.00087 2.10026
A9 2.09939 0.00002 -0.00097 0.00184 0.00087 2.10026
A10 2.09774 0.00044 -0.00087 0.00242 0.00155 2.09929
A11 2.09258 -0.00052 0.00047 -0.00247 -0.00201 2.09057
A12 2.09287 0.00008 0.00040 0.00005 0.00045 2.09332
A13 2.09676 -0.00012 -0.00013 0.00010 -0.00002 2.09673
A14 2.09271 -0.00002 0.00012 -0.00044 -0.00032 2.09239
A15 2.09372 0.00014 0.00001 0.00034 0.00035 2.09407
A16 2.09302 -0.00059 0.00005 -0.00136 -0.00131 2.09171
A17 2.09508 0.00029 -0.00002 0.00068 0.00065 2.09574
A18 2.09508 0.00029 -0.00002 0.00068 0.00065 2.09574
A19 1.91131 0.00071 -0.00189 0.00586 0.00399 1.91530
A20 1.93222 0.00045 -0.00304 0.00639 0.00337 1.93558
A21 1.93222 0.00041 -0.00304 0.00638 0.00337 1.93558
A22 1.89598 -0.00066 0.00259 -0.00737 -0.00423 1.89175
A23 1.89598 -0.00074 0.00259 -0.00740 -0.00423 1.89175
A24 1.89537 -0.00022 0.00289 -0.00446 -0.00264 1.89274
D1 -0.00085 0.00004 0.00047 0.00108 0.00156 0.00071
D2 -3.14079 -0.00009 -0.00055 -0.00248 -0.00303 3.13936
D3 -3.14087 -0.00004 0.00036 -0.00154 -0.00118 3.14113
D4 0.00037 -0.00005 0.00007 -0.00162 -0.00173 -0.00136
D5 -3.14068 0.00000 0.00023 -0.00029 -0.00007 -3.14074
D6 3.14039 0.00003 0.00019 0.00100 0.00101 3.14140
D7 0.00131 -0.00003 -0.00102 -0.00053 -0.00137 -0.00006
D8 -3.12877 -0.00002 -0.00069 0.00026 -0.00044 -3.12920
D9 3.14125 0.00010 0.00000 0.00303 0.00321 -3.13872
D10 -0.00131 0.00003 0.00102 0.00053 0.00137 0.00006
D11 -3.14125 -0.00010 0.00000 -0.00303 -0.00321 3.13872
D12 3.12877 0.00002 0.00069 -0.00026 0.00044 3.12920
D13 1.56499 0.00003 -0.00016 0.00035 -0.00048 1.56451
D14 -2.62808 -0.00006 -0.00001 -0.00105 -0.00106 -2.62914
D15 -1.56499 0.00004 0.00016 0.00118 0.00048 -1.56451
D16 0.00085 -0.00004 -0.00047 -0.00108 -0.00156 -0.00071
D17 3.14087 0.00004 -0.00036 0.00154 0.00118 -3.14113
D18 3.14079 0.00009 0.00055 0.00248 0.00303 -3.13936
D19 -0.00037 0.00005 -0.00007 0.00162 0.00173 0.00136
D20 3.14068 0.00000 -0.00023 0.00029 0.00007 3.14074
D21 -3.14039 -0.00003 -0.00019 -0.00100 -0.00101 -3.14140
Item Value Threshold Converged?
Maximum Force 0.006368 0.000450 NO
RMS Force 0.001075 0.000300 NO
Maximum Displacement 0.010314 0.001800 NO
RMS Displacement 0.002882 0.001200 NO
Predicted change in Energy=-6.464810D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.006809 -0.000532 0.012574
2 6 0 0.005417 0.006724 1.406442
3 6 0 1.213648 0.010440 2.113536
4 6 0 2.421879 0.006724 1.406442
5 6 0 2.420487 -0.000532 0.012574
6 6 0 1.213648 -0.004990 -0.686340
7 1 0 -0.946397 -0.003855 -0.536465
8 1 0 -0.948400 0.012349 1.954470
9 1 0 3.375696 0.012349 1.954470
10 1 0 3.373693 -0.003855 -0.536465
11 1 0 1.213648 -0.009906 -1.786133
12 6 0 1.213648 0.002301 3.596092
13 1 0 1.213648 -1.053096 3.968251
14 1 0 2.120571 0.517863 3.997728
15 1 0 0.306725 0.517863 3.997728
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.393887 0.000000
3 C 2.422936 1.399935 0.000000
4 C 2.788455 2.416462 1.399935 0.000000
5 C 2.413679 2.788455 2.422936 1.393887 0.000000
6 C 1.394619 2.416546 2.799918 2.416546 1.394619
7 H 1.100026 2.163550 3.418845 3.888480 3.411358
8 H 2.164151 1.100061 2.167893 3.414550 3.888513
9 H 3.888513 3.414550 2.167893 1.100061 2.164151
10 H 3.411358 3.888480 3.418845 2.163550 1.100026
11 H 2.166078 3.413595 3.899721 3.413595 2.166078
12 C 3.781278 2.500881 1.482578 2.500881 3.781278
13 H 4.267521 3.024220 2.138008 3.024220 4.267521
14 H 4.540724 3.383770 2.151782 2.658348 4.029905
15 H 4.029905 2.658348 2.151782 3.383770 4.540724
6 7 8 9 10
6 C 0.000000
7 H 2.165239 0.000000
8 H 3.413009 2.490988 0.000000
9 H 3.413009 4.988538 4.324097 0.000000
10 H 2.165239 4.320090 4.988538 2.490988 0.000000
11 H 1.099803 2.495496 4.320539 4.320539 2.495496
12 C 4.282438 4.663031 2.714678 2.714678 4.663031
13 H 4.771137 5.104818 3.140850 3.140850 5.104818
14 H 4.799623 5.498853 3.721429 2.450671 4.733013
15 H 4.799623 4.733013 2.450671 3.721429 5.498853
11 12 13 14 15
11 H 0.000000
12 C 5.382238 0.000000
13 H 5.848177 1.119092 0.000000
14 H 5.878273 1.117866 1.814191 0.000000
15 H 5.878273 1.117866 1.814191 1.813845 0.000000
Stoichiometry C7H8
Framework group CS[SG(C3H2),X(C4H6)]
Deg. of freedom 22
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.003458 -1.191054 1.206839
2 6 0 -0.003458 0.202833 1.208231
3 6 0 -0.003493 0.909936 0.000000
4 6 0 -0.003458 0.202833 -1.208231
5 6 0 -0.003458 -1.191054 -1.206839
6 6 0 -0.002637 -1.889982 0.000000
7 1 0 -0.002992 -1.740103 2.160045
8 1 0 -0.006230 0.750883 2.162048
9 1 0 -0.006230 0.750883 -2.162048
10 1 0 -0.002992 -1.740103 -2.160045
11 1 0 -0.003446 -2.989785 0.000000
12 6 0 0.012362 2.392430 0.000000
13 1 0 1.069683 2.759091 0.000000
14 1 0 -0.501102 2.796744 -0.906923
15 1 0 -0.501102 2.796744 0.906923
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4851762 2.5557099 1.7636041
Standard basis: VSTO-3G (5D, 7F)
There are 22 symmetry adapted basis functions of A' symmetry.
There are 14 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
36 basis functions, 108 primitive gaussians, 36 cartesian basis
functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 138.1589605059 Hartrees.
NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (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')
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated without deorthogonalization.
Closed-shell calculation: 18 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 6.84D-01 DiagD=T ESCF= 68.657703 Diff= 2.53D+00 RMSDP= 2.36D-01.
It= 2 PL= 5.18D-02 DiagD=T ESCF= 10.623656 Diff=-5.80D+00 RMSDP= 5.84D-03.
It= 3 PL= 1.46D-02 DiagD=F ESCF= 6.587129 Diff=-4.04D-01 RMSDP= 2.51D-03.
It= 4 PL= 2.26D-03 DiagD=F ESCF= 6.051873 Diff=-5.35D-02 RMSDP= 1.97D-04.
It= 5 PL= 1.11D-03 DiagD=F ESCF= 6.200973 Diff= 1.49D-02 RMSDP= 8.71D-05.
It= 6 PL= 5.50D-04 DiagD=F ESCF= 6.200349 Diff=-6.25D-05 RMSDP= 8.62D-05.
It= 7 PL= 8.82D-05 DiagD=F ESCF= 6.199951 Diff=-3.97D-05 RMSDP= 6.65D-06.
It= 8 PL= 5.13D-05 DiagD=F ESCF= 6.200147 Diff= 1.95D-05 RMSDP= 3.61D-06.
It= 9 PL= 3.08D-05 DiagD=F ESCF= 6.200146 Diff=-7.88D-08 RMSDP= 5.51D-06.
It= 10 PL= 2.55D-06 DiagD=F ESCF= 6.200145 Diff=-1.08D-07 RMSDP= 3.28D-07.
It= 11 PL= 1.34D-06 DiagD=F ESCF= 6.200146 Diff= 6.46D-08 RMSDP= 1.34D-07.
It= 12 PL= 7.86D-07 DiagD=F ESCF= 6.200146 Diff=-1.59D-10 RMSDP= 1.35D-07.
It= 13 PL= 2.05D-07 DiagD=F ESCF= 6.200146 Diff=-8.47D-11 RMSDP= 1.84D-08.
Energy= 0.022785561769 NIter= 14.
Dipole moment= 0.015674 0.102473 0.000000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000218847 -0.000194881 0.000178698
2 6 0.000099060 0.000227125 -0.000408297
3 6 0.000000000 -0.000161718 0.001457225
4 6 -0.000099060 0.000227125 -0.000408298
5 6 0.000218846 -0.000194881 0.000178697
6 6 0.000000000 0.000145949 -0.000483905
7 1 0.000120183 0.000057597 0.000098857
8 1 0.000117068 -0.000061372 0.000055060
9 1 -0.000117068 -0.000061372 0.000055060
10 1 -0.000120182 0.000057597 0.000098857
11 1 0.000000000 -0.000038802 0.000231416
12 6 0.000000001 0.000398470 -0.001670204
13 1 0.000000000 0.000043837 0.000341852
14 1 -0.000088206 -0.000222338 0.000137491
15 1 0.000088205 -0.000222337 0.000137491
-------------------------------------------------------------------
Cartesian Forces: Max 0.001670204 RMS 0.000379106
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001053341 RMS 0.000188234
Search for a local minimum.
Step number 4 out of a maximum of 70
All quantities printed in internal units (Hartrees-Bohrs-Radians)
2 1 -0.2100638E-04 0.2759722E-04 0.7611775
Update second derivatives using D2CorL and points 3 4
Trust test= 1.17D+00 RLast= 1.89D-02 DXMaxT set to 4.24D-01
RFO step: Lambda= 2.10641818D-06.
Quartic linear search produced a step of 0.19312.
Iteration 1 RMS(Cart)= 0.00382894 RMS(Int)= 0.00001748
Iteration 2 RMS(Cart)= 0.00001630 RMS(Int)= 0.00001082
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001082
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.63407 -0.00015 -0.00033 -0.00002 -0.00035 2.63371
R2 2.63545 0.00011 -0.00010 0.00064 0.00054 2.63599
R3 2.07875 -0.00015 -0.00027 -0.00024 -0.00052 2.07823
R4 2.64549 -0.00005 -0.00043 0.00068 0.00026 2.64575
R5 2.07881 -0.00007 -0.00031 0.00016 -0.00015 2.07866
R6 2.64549 -0.00005 -0.00043 0.00068 0.00026 2.64575
R7 2.80167 -0.00105 -0.00226 -0.00237 -0.00463 2.79704
R8 2.63407 -0.00015 -0.00033 -0.00002 -0.00035 2.63371
R9 2.07881 -0.00007 -0.00031 0.00016 -0.00015 2.07866
R10 2.63545 0.00011 -0.00010 0.00064 0.00054 2.63599
R11 2.07875 -0.00015 -0.00027 -0.00024 -0.00052 2.07823
R12 2.07833 -0.00023 -0.00029 -0.00057 -0.00086 2.07746
R13 2.11478 0.00007 -0.00047 0.00106 0.00059 2.11537
R14 2.11246 -0.00012 -0.00065 0.00042 -0.00024 2.11222
R15 2.11246 -0.00012 -0.00065 0.00042 -0.00024 2.11222
A1 2.09673 0.00001 0.00000 0.00015 0.00014 2.09687
A2 2.09239 -0.00003 -0.00006 -0.00026 -0.00034 2.09204
A3 2.09407 0.00002 0.00007 0.00012 0.00016 2.09423
A4 2.09929 0.00017 0.00030 0.00086 0.00115 2.10044
A5 2.09332 0.00002 0.00009 0.00039 0.00045 2.09376
A6 2.09057 -0.00020 -0.00039 -0.00121 -0.00163 2.08895
A7 2.08260 -0.00021 -0.00034 -0.00137 -0.00171 2.08089
A8 2.10026 0.00011 0.00017 0.00074 0.00089 2.10114
A9 2.10026 0.00011 0.00017 0.00074 0.00089 2.10114
A10 2.09929 0.00017 0.00030 0.00086 0.00115 2.10044
A11 2.09057 -0.00020 -0.00039 -0.00121 -0.00163 2.08895
A12 2.09332 0.00002 0.00009 0.00039 0.00045 2.09376
A13 2.09673 0.00001 0.00000 0.00015 0.00014 2.09687
A14 2.09239 -0.00003 -0.00006 -0.00026 -0.00034 2.09204
A15 2.09407 0.00002 0.00007 0.00012 0.00016 2.09423
A16 2.09171 -0.00015 -0.00025 -0.00064 -0.00089 2.09082
A17 2.09574 0.00008 0.00013 0.00033 0.00043 2.09617
A18 2.09574 0.00008 0.00013 0.00033 0.00043 2.09617
A19 1.91530 0.00032 0.00077 0.00239 0.00316 1.91845
A20 1.93558 0.00022 0.00065 0.00159 0.00223 1.93782
A21 1.93558 0.00020 0.00065 0.00161 0.00223 1.93782
A22 1.89175 -0.00036 -0.00082 -0.00278 -0.00471 1.88704
A23 1.89175 -0.00039 -0.00082 -0.00273 -0.00471 1.88704
A24 1.89274 -0.00003 -0.00051 -0.00031 0.00142 1.89416
D1 0.00071 -0.00008 0.00030 -0.00730 -0.00700 -0.00629
D2 3.13936 0.00006 -0.00059 0.00560 0.00501 -3.13881
D3 3.14113 0.00005 -0.00023 0.00421 0.00398 -3.13807
D4 -0.00136 0.00008 -0.00033 0.00663 0.00668 0.00532
D5 -3.14074 -0.00004 -0.00001 -0.00278 -0.00279 3.13965
D6 3.14140 -0.00005 0.00020 -0.00489 -0.00432 3.13708
D7 -0.00006 0.00009 -0.00026 0.00787 0.00723 0.00717
D8 -3.12920 -0.00002 -0.00008 -0.00255 -0.00263 -3.13183
D9 -3.13872 -0.00005 0.00062 -0.00501 -0.00476 3.13971
D10 0.00006 -0.00009 0.00026 -0.00787 -0.00723 -0.00717
D11 3.13872 0.00005 -0.00062 0.00501 0.00476 -3.13971
D12 3.12920 0.00002 0.00008 0.00255 0.00263 3.13183
D13 1.56451 0.00007 -0.00009 0.00369 0.00498 1.56948
D14 -2.62914 -0.00003 -0.00020 0.00278 0.00257 -2.62656
D15 -1.56451 -0.00004 0.00009 -0.00682 -0.00498 -1.56948
D16 -0.00071 0.00008 -0.00030 0.00730 0.00700 0.00629
D17 -3.14113 -0.00005 0.00023 -0.00421 -0.00398 3.13807
D18 -3.13936 -0.00006 0.00059 -0.00560 -0.00501 3.13881
D19 0.00136 -0.00008 0.00033 -0.00663 -0.00668 -0.00532
D20 3.14074 0.00004 0.00001 0.00278 0.00279 -3.13965
D21 -3.14140 0.00005 -0.00020 0.00489 0.00432 -3.13708
Item Value Threshold Converged?
Maximum Force 0.001053 0.000450 NO
RMS Force 0.000188 0.000300 YES
Maximum Displacement 0.013738 0.001800 NO
RMS Displacement 0.003770 0.001200 NO
Predicted change in Energy=-8.445492D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.006872 -0.001951 0.012298
2 6 0 0.005904 0.006820 1.405969
3 6 0 1.213648 0.006895 2.114175
4 6 0 2.421392 0.006820 1.405969
5 6 0 2.420424 -0.001951 0.012298
6 6 0 1.213648 -0.003136 -0.687311
7 1 0 -0.946425 0.001414 -0.536032
8 1 0 -0.947423 0.005080 1.954718
9 1 0 3.374719 0.005080 1.954718
10 1 0 3.373721 0.001414 -0.536032
11 1 0 1.213648 -0.011905 -1.786621
12 6 0 1.213648 0.003742 3.594302
13 1 0 1.213648 -1.049502 3.973436
14 1 0 2.120930 0.517965 3.996484
15 1 0 0.306366 0.517965 3.996484
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.393700 0.000000
3 C 2.423690 1.400072 0.000000
4 C 2.787885 2.415488 1.400072 0.000000
5 C 2.413552 2.787885 2.423690 1.393700 0.000000
6 C 1.394905 2.416726 2.801504 2.416726 1.394905
7 H 1.099751 2.162944 3.418997 3.887620 3.411209
8 H 2.164191 1.099982 2.166946 3.413216 3.887858
9 H 3.887858 3.413216 2.166946 1.099982 2.164191
10 H 3.411209 3.887620 3.418997 2.162944 1.099751
11 H 2.166222 3.413449 3.900842 3.413449 2.166222
12 C 3.779827 2.499491 1.480130 2.499491 3.779827
13 H 4.271333 3.027597 2.138417 3.027597 4.271333
14 H 4.540187 3.383101 2.151149 2.657502 4.029113
15 H 4.029113 2.657502 2.151149 3.383101 4.540187
6 7 8 9 10
6 C 0.000000
7 H 2.165369 0.000000
8 H 3.413299 2.490752 0.000000
9 H 3.413299 4.987598 4.322141 0.000000
10 H 2.165369 4.320146 4.987598 2.490752 0.000000
11 H 1.099346 2.496010 4.320664 4.320664 2.496010
12 C 4.281618 4.661070 2.712649 2.712649 4.661070
13 H 4.776760 5.109368 3.139680 3.139680 5.109368
14 H 4.799234 5.497199 3.721109 2.450275 4.730752
15 H 4.799234 4.730752 2.450275 3.721109 5.497199
11 12 13 14 15
11 H 0.000000
12 C 5.380946 0.000000
13 H 5.852766 1.119404 0.000000
14 H 5.877775 1.117738 1.811255 0.000000
15 H 5.877775 1.117738 1.811255 1.814565 0.000000
Stoichiometry C7H8
Framework group CS[SG(C3H2),X(C4H6)]
Deg. of freedom 22
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.003725 -1.190970 1.206776
2 6 0 -0.003725 0.202730 1.207744
3 6 0 0.000656 0.910922 0.000000
4 6 0 -0.003725 0.202730 -1.207744
5 6 0 -0.003725 -1.190970 -1.206776
6 6 0 -0.006943 -1.890572 0.000000
7 1 0 -0.010541 -1.739267 2.160073
8 1 0 0.001468 0.751456 2.161071
9 1 0 0.001468 0.751456 -2.161071
10 1 0 -0.010541 -1.739267 -2.160073
11 1 0 -0.005093 -2.989916 0.000000
12 6 0 0.013124 2.390999 0.000000
13 1 0 1.068733 2.763498 0.000000
14 1 0 -0.498557 2.796410 -0.907282
15 1 0 -0.498557 2.796410 0.907282
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4879729 2.5560853 1.7639724
Standard basis: VSTO-3G (5D, 7F)
There are 22 symmetry adapted basis functions of A' symmetry.
There are 14 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
36 basis functions, 108 primitive gaussians, 36 cartesian basis
functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 138.1756481502 Hartrees.
NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (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')
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated without deorthogonalization.
Closed-shell calculation: 18 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 6.84D-01 DiagD=T ESCF= 68.807028 Diff= 2.54D+00 RMSDP= 2.36D-01.
It= 2 PL= 5.19D-02 DiagD=T ESCF= 10.638327 Diff=-5.82D+00 RMSDP= 5.85D-03.
It= 3 PL= 1.46D-02 DiagD=F ESCF= 6.590956 Diff=-4.05D-01 RMSDP= 2.51D-03.
It= 4 PL= 2.26D-03 DiagD=F ESCF= 6.053839 Diff=-5.37D-02 RMSDP= 1.98D-04.
It= 5 PL= 1.11D-03 DiagD=F ESCF= 6.203445 Diff= 1.50D-02 RMSDP= 8.79D-05.
It= 6 PL= 5.52D-04 DiagD=F ESCF= 6.202809 Diff=-6.36D-05 RMSDP= 8.74D-05.
It= 7 PL= 8.95D-05 DiagD=F ESCF= 6.202402 Diff=-4.07D-05 RMSDP= 6.74D-06.
It= 8 PL= 5.21D-05 DiagD=F ESCF= 6.202603 Diff= 2.01D-05 RMSDP= 3.67D-06.
It= 9 PL= 3.13D-05 DiagD=F ESCF= 6.202602 Diff=-8.11D-08 RMSDP= 5.61D-06.
It= 10 PL= 2.57D-06 DiagD=F ESCF= 6.202601 Diff=-1.12D-07 RMSDP= 3.31D-07.
It= 11 PL= 1.34D-06 DiagD=F ESCF= 6.202601 Diff= 6.68D-08 RMSDP= 1.36D-07.
It= 12 PL= 7.94D-07 DiagD=F ESCF= 6.202601 Diff=-1.55D-10 RMSDP= 1.37D-07.
It= 13 PL= 1.96D-07 DiagD=F ESCF= 6.202601 Diff=-8.91D-11 RMSDP= 1.84D-08.
Energy= 0.022794586691 NIter= 14.
Dipole moment= 0.016685 0.103199 0.000000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000176240 0.000992564 0.000008126
2 6 -0.000011988 -0.001068054 -0.000102858
3 6 0.000000000 0.001024636 -0.000635053
4 6 0.000011988 -0.001068053 -0.000102859
5 6 -0.000176240 0.000992564 0.000008127
6 6 0.000000000 -0.000900572 0.000221466
7 1 -0.000026287 -0.000297947 -0.000026268
8 1 -0.000037098 0.000331155 0.000002665
9 1 0.000037098 0.000331155 0.000002666
10 1 0.000026287 -0.000297947 -0.000026269
11 1 0.000000000 0.000249987 -0.000028065
12 6 0.000000000 -0.000434097 0.000610637
13 1 0.000000000 -0.000158042 0.000023005
14 1 -0.000022690 0.000151326 0.000022339
15 1 0.000022690 0.000151326 0.000022339
-------------------------------------------------------------------
Cartesian Forces: Max 0.001068054 RMS 0.000414973
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000678936 RMS 0.000208875
Search for a local minimum.
Step number 5 out of a maximum of 70
All quantities printed in internal units (Hartrees-Bohrs-Radians)
2 1 0.3496702E-04 0.4088236E-04 0.8553081
Update second derivatives using D2CorL and points 4 5
Trust test=-1.07D+00 RLast= 2.54D-02 DXMaxT set to 2.12D-01
Energy Rises -- skip Quadratic search.
Quartic linear search produced a step of -0.66117.
Iteration 1 RMS(Cart)= 0.00248060 RMS(Int)= 0.00000635
Iteration 2 RMS(Cart)= 0.00000691 RMS(Int)= 0.00000237
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.63371 -0.00008 0.00023 0.00000 0.00023 2.63394
R2 2.63599 -0.00017 -0.00036 0.00000 -0.00036 2.63563
R3 2.07823 0.00003 0.00034 0.00000 0.00034 2.07857
R4 2.64575 0.00004 -0.00017 0.00000 -0.00017 2.64558
R5 2.07866 0.00003 0.00010 0.00000 0.00010 2.07876
R6 2.64575 0.00004 -0.00017 0.00000 -0.00017 2.64558
R7 2.79704 0.00068 0.00306 0.00000 0.00306 2.80010
R8 2.63371 -0.00008 0.00023 0.00000 0.00023 2.63394
R9 2.07866 0.00003 0.00010 0.00000 0.00010 2.07876
R10 2.63599 -0.00017 -0.00036 0.00000 -0.00036 2.63563
R11 2.07823 0.00003 0.00034 0.00000 0.00034 2.07857
R12 2.07746 0.00003 0.00057 0.00000 0.00057 2.07803
R13 2.11537 0.00016 -0.00039 0.00000 -0.00039 2.11498
R14 2.11222 0.00006 0.00016 0.00000 0.00016 2.11238
R15 2.11222 0.00006 0.00016 0.00000 0.00016 2.11238
A1 2.09687 0.00002 -0.00009 0.00000 -0.00009 2.09678
A2 2.09204 0.00000 0.00023 0.00000 0.00023 2.09227
A3 2.09423 -0.00002 -0.00011 0.00000 -0.00010 2.09413
A4 2.10044 -0.00002 -0.00076 0.00000 -0.00076 2.09968
A5 2.09376 0.00000 -0.00030 0.00000 -0.00029 2.09347
A6 2.08895 0.00003 0.00108 0.00000 0.00108 2.09003
A7 2.08089 -0.00004 0.00113 0.00000 0.00113 2.08202
A8 2.10114 0.00002 -0.00059 0.00000 -0.00058 2.10056
A9 2.10114 0.00002 -0.00059 0.00000 -0.00058 2.10056
A10 2.10044 -0.00002 -0.00076 0.00000 -0.00076 2.09968
A11 2.08895 0.00003 0.00108 0.00000 0.00108 2.09003
A12 2.09376 0.00000 -0.00030 0.00000 -0.00029 2.09347
A13 2.09687 0.00002 -0.00009 0.00000 -0.00009 2.09678
A14 2.09204 0.00000 0.00023 0.00000 0.00023 2.09227
A15 2.09423 -0.00002 -0.00011 0.00000 -0.00010 2.09413
A16 2.09082 0.00005 0.00059 0.00000 0.00059 2.09141
A17 2.09617 -0.00002 -0.00029 0.00000 -0.00028 2.09589
A18 2.09617 -0.00002 -0.00029 0.00000 -0.00028 2.09589
A19 1.91845 0.00008 -0.00209 0.00000 -0.00209 1.91637
A20 1.93782 -0.00004 -0.00148 0.00000 -0.00148 1.93634
A21 1.93782 -0.00006 -0.00148 0.00000 -0.00148 1.93634
A22 1.88704 0.00016 0.00311 0.00000 0.00311 1.89015
A23 1.88704 0.00012 0.00311 0.00000 0.00311 1.89015
A24 1.89416 -0.00024 -0.00094 0.00000 -0.00094 1.89322
D1 -0.00629 0.00041 0.00463 0.00000 0.00463 -0.00166
D2 -3.13881 -0.00028 -0.00331 0.00000 -0.00331 3.14106
D3 -3.13807 -0.00028 -0.00263 0.00000 -0.00263 -3.14070
D4 0.00532 -0.00044 -0.00441 0.00000 -0.00441 0.00090
D5 3.13965 0.00022 0.00185 0.00000 0.00185 3.14150
D6 3.13708 0.00025 0.00286 0.00000 0.00286 3.13994
D7 0.00717 -0.00037 -0.00478 0.00000 -0.00478 0.00239
D8 -3.13183 0.00015 0.00174 0.00000 0.00174 -3.13009
D9 3.13971 0.00031 0.00315 0.00000 0.00315 -3.14033
D10 -0.00717 0.00037 0.00478 0.00000 0.00478 -0.00239
D11 -3.13971 -0.00031 -0.00315 0.00000 -0.00315 3.14033
D12 3.13183 -0.00015 -0.00174 0.00000 -0.00174 3.13009
D13 1.56948 -0.00025 -0.00329 0.00000 -0.00329 1.56619
D14 -2.62656 -0.00003 -0.00170 0.00000 -0.00170 -2.62826
D15 -1.56948 0.00028 0.00329 0.00000 0.00329 -1.56619
D16 0.00629 -0.00041 -0.00463 0.00000 -0.00463 0.00166
D17 3.13807 0.00028 0.00263 0.00000 0.00263 3.14070
D18 3.13881 0.00028 0.00331 0.00000 0.00331 -3.14106
D19 -0.00532 0.00044 0.00441 0.00000 0.00441 -0.00090
D20 -3.13965 -0.00022 -0.00185 0.00000 -0.00185 -3.14150
D21 -3.13708 -0.00025 -0.00286 0.00000 -0.00286 -3.13994
Item Value Threshold Converged?
Maximum Force 0.000679 0.000450 NO
RMS Force 0.000209 0.000300 YES
Maximum Displacement 0.008593 0.001800 NO
RMS Displacement 0.002481 0.001200 NO
Predicted change in Energy=-3.219906D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.006830 -0.001153 0.012477
2 6 0 0.005582 0.006531 1.406279
3 6 0 1.213648 0.008969 2.113751
4 6 0 2.421714 0.006531 1.406279
5 6 0 2.420466 -0.001153 0.012477
6 6 0 1.213648 -0.004460 -0.686674
7 1 0 -0.946411 -0.002176 -0.536324
8 1 0 -0.948074 0.009627 1.954555
9 1 0 3.375370 0.009627 1.954555
10 1 0 3.373707 -0.002176 -0.536324
11 1 0 1.213648 -0.010615 -1.786305
12 6 0 1.213648 0.002431 3.595486
13 1 0 1.213648 -1.052264 3.969946
14 1 0 2.120693 0.517515 3.997338
15 1 0 0.306603 0.517515 3.997338
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.393824 0.000000
3 C 2.423193 1.399981 0.000000
4 C 2.788263 2.416132 1.399981 0.000000
5 C 2.413636 2.788263 2.423193 1.393824 0.000000
6 C 1.394716 2.416608 2.800457 2.416608 1.394716
7 H 1.099932 2.163348 3.418900 3.888193 3.411311
8 H 2.164168 1.100034 2.167576 3.414101 3.888296
9 H 3.888296 3.414101 2.167576 1.100034 2.164168
10 H 3.411311 3.888193 3.418900 2.163348 1.099932
11 H 2.166129 3.413548 3.900106 3.413548 2.166129
12 C 3.780790 2.500413 1.481749 2.500413 3.780790
13 H 4.268818 3.025369 2.138148 3.025369 4.268818
14 H 4.540545 3.383547 2.151569 2.658064 4.029640
15 H 4.029640 2.658064 2.151569 3.383547 4.540545
6 7 8 9 10
6 C 0.000000
7 H 2.165286 0.000000
8 H 3.413112 2.490908 0.000000
9 H 3.413112 4.988227 4.323444 0.000000
10 H 2.165286 4.320117 4.988227 2.490908 0.000000
11 H 1.099648 2.495671 4.320589 4.320589 2.495671
12 C 4.282165 4.662374 2.713991 2.713991 4.662374
13 H 4.773050 5.106370 3.140454 3.140454 5.106370
14 H 4.799496 5.498300 3.721323 2.450536 4.732253
15 H 4.799496 4.732253 2.450536 3.721323 5.498300
11 12 13 14 15
11 H 0.000000
12 C 5.381807 0.000000
13 H 5.849740 1.119197 0.000000
14 H 5.878110 1.117822 1.813198 0.000000
15 H 5.878110 1.117822 1.813198 1.814090 0.000000
Stoichiometry C7H8
Framework group CS[SG(C3H2),X(C4H6)]
Deg. of freedom 22
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.003548 -1.191026 1.206818
2 6 0 -0.003548 0.202797 1.208066
3 6 0 -0.002087 0.910272 0.000000
4 6 0 -0.003548 0.202797 -1.208066
5 6 0 -0.003548 -1.191026 -1.206818
6 6 0 -0.004095 -1.890185 0.000000
7 1 0 -0.005550 -1.739825 2.160059
8 1 0 -0.003622 0.751082 2.161722
9 1 0 -0.003622 0.751082 -2.161722
10 1 0 -0.005550 -1.739825 -2.160059
11 1 0 -0.004003 -2.989833 0.000000
12 6 0 0.012619 2.391948 0.000000
13 1 0 1.069363 2.760589 0.000000
14 1 0 -0.500241 2.796634 -0.907045
15 1 0 -0.500241 2.796634 0.907045
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4861217 2.5558327 1.7637255
Standard basis: VSTO-3G (5D, 7F)
There are 22 symmetry adapted basis functions of A' symmetry.
There are 14 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
36 basis functions, 108 primitive gaussians, 36 cartesian basis
functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 138.1645378336 Hartrees.
NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (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')
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated without deorthogonalization.
Closed-shell calculation: 18 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 6.84D-01 DiagD=T ESCF= 68.842389 Diff= 2.55D+00 RMSDP= 2.36D-01.
It= 2 PL= 5.20D-02 DiagD=T ESCF= 10.639450 Diff=-5.82D+00 RMSDP= 5.85D-03.
It= 3 PL= 1.46D-02 DiagD=F ESCF= 6.588076 Diff=-4.05D-01 RMSDP= 2.51D-03.
It= 4 PL= 2.27D-03 DiagD=F ESCF= 6.050295 Diff=-5.38D-02 RMSDP= 1.98D-04.
It= 5 PL= 1.11D-03 DiagD=F ESCF= 6.200110 Diff= 1.50D-02 RMSDP= 8.76D-05.
It= 6 PL= 5.52D-04 DiagD=F ESCF= 6.199478 Diff=-6.32D-05 RMSDP= 8.67D-05.
It= 7 PL= 8.86D-05 DiagD=F ESCF= 6.199075 Diff=-4.02D-05 RMSDP= 6.66D-06.
It= 8 PL= 5.14D-05 DiagD=F ESCF= 6.199273 Diff= 1.98D-05 RMSDP= 3.62D-06.
It= 9 PL= 3.09D-05 DiagD=F ESCF= 6.199273 Diff=-7.90D-08 RMSDP= 5.52D-06.
It= 10 PL= 2.55D-06 DiagD=F ESCF= 6.199271 Diff=-1.08D-07 RMSDP= 3.29D-07.
It= 11 PL= 1.34D-06 DiagD=F ESCF= 6.199272 Diff= 6.48D-08 RMSDP= 1.35D-07.
It= 12 PL= 7.88D-07 DiagD=F ESCF= 6.199272 Diff=-1.46D-10 RMSDP= 1.36D-07.
It= 13 PL= 1.91D-07 DiagD=F ESCF= 6.199272 Diff=-6.91D-11 RMSDP= 1.87D-08.
Energy= 0.022782351458 NIter= 14.
Dipole moment= 0.016016 0.102717 0.000000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000084626 0.000207559 0.000121075
2 6 0.000061796 -0.000211688 -0.000304494
3 6 -0.000000001 0.000241021 0.000750015
4 6 -0.000061796 -0.000211688 -0.000304494
5 6 0.000084627 0.000207558 0.000121075
6 6 0.000000000 -0.000208536 -0.000244060
7 1 0.000071253 -0.000063091 0.000056904
8 1 0.000065645 0.000071704 0.000036780
9 1 -0.000065645 0.000071703 0.000036779
10 1 -0.000071252 -0.000063091 0.000056904
11 1 0.000000000 0.000059256 0.000144061
12 6 0.000000000 0.000114681 -0.000901011
13 1 0.000000000 -0.000023845 0.000233469
14 1 -0.000066301 -0.000095771 0.000098499
15 1 0.000066301 -0.000095771 0.000098499
-------------------------------------------------------------------
Cartesian Forces: Max 0.000901011 RMS 0.000217726
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000470095 RMS 0.000106384
Search for a local minimum.
Step number 6 out of a maximum of 70
All quantities printed in internal units (Hartrees-Bohrs-Radians)
6 1 0.8076634E-04 0.1992665E-02 0.4053182E-01
5 1 -0.9589129E-05 0.4774545E-04 0.2008386
4 1 -0.5625049E-05 0.1589236E-04 0.3539468
3 1 0.1966145E-06 0.1026310E-05 0.1915743
2 1 -0.8983594E-08 0.6460171E-07 0.1390612
Update second derivatives using D2CorL and points 1 2 3 5 4
6
RFO step: Lambda= 6.84880311D-07.
Quartic linear search produced a step of -0.00001.
Iteration 1 RMS(Cart)= 0.00116432 RMS(Int)= 0.00000123
Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000053
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.63394 -0.00013 0.00000 -0.00022 -0.00022 2.63373
R2 2.63563 0.00002 0.00000 0.00021 0.00021 2.63584
R3 2.07857 -0.00009 0.00000 -0.00019 -0.00019 2.07838
R4 2.64558 -0.00002 0.00000 0.00022 0.00022 2.64580
R5 2.07876 -0.00004 0.00000 0.00001 0.00001 2.07878
R6 2.64558 -0.00002 0.00000 0.00022 0.00022 2.64580
R7 2.80010 -0.00047 0.00000 -0.00187 -0.00187 2.79823
R8 2.63394 -0.00013 0.00000 -0.00022 -0.00022 2.63373
R9 2.07876 -0.00004 0.00000 0.00001 0.00001 2.07878
R10 2.63563 0.00002 0.00000 0.00021 0.00021 2.63584
R11 2.07857 -0.00009 0.00000 -0.00019 -0.00019 2.07838
R12 2.07803 -0.00014 0.00000 -0.00039 -0.00039 2.07764
R13 2.11498 0.00010 0.00000 0.00055 0.00055 2.11553
R14 2.11238 -0.00006 0.00000 0.00004 0.00005 2.11242
R15 2.11238 -0.00006 0.00000 0.00004 0.00005 2.11242
A1 2.09678 0.00001 0.00000 0.00009 0.00009 2.09687
A2 2.09227 -0.00002 0.00000 -0.00016 -0.00017 2.09211
A3 2.09413 0.00001 0.00000 0.00008 0.00008 2.09420
A4 2.09968 0.00011 0.00000 0.00063 0.00063 2.10031
A5 2.09347 0.00001 0.00000 0.00023 0.00023 2.09370
A6 2.09003 -0.00012 0.00000 -0.00085 -0.00085 2.08918
A7 2.08202 -0.00015 0.00000 -0.00098 -0.00098 2.08104
A8 2.10056 0.00008 0.00000 0.00048 0.00048 2.10104
A9 2.10056 0.00008 0.00000 0.00048 0.00048 2.10104
A10 2.09968 0.00011 0.00000 0.00063 0.00063 2.10031
A11 2.09003 -0.00012 0.00000 -0.00085 -0.00085 2.08918
A12 2.09347 0.00001 0.00000 0.00023 0.00023 2.09370
A13 2.09678 0.00001 0.00000 0.00009 0.00009 2.09687
A14 2.09227 -0.00002 0.00000 -0.00016 -0.00017 2.09211
A15 2.09413 0.00001 0.00000 0.00008 0.00008 2.09420
A16 2.09141 -0.00008 0.00000 -0.00045 -0.00045 2.09096
A17 2.09589 0.00004 0.00000 0.00023 0.00022 2.09611
A18 2.09589 0.00004 0.00000 0.00023 0.00022 2.09611
A19 1.91637 0.00024 0.00000 0.00184 0.00183 1.91820
A20 1.93634 0.00013 0.00000 0.00119 0.00119 1.93753
A21 1.93634 0.00011 0.00000 0.00118 0.00119 1.93753
A22 1.89015 -0.00018 0.00000 -0.00175 -0.00154 1.88861
A23 1.89015 -0.00022 0.00000 -0.00177 -0.00154 1.88861
A24 1.89322 -0.00010 0.00000 -0.00087 -0.00130 1.89192
D1 -0.00166 0.00008 0.00000 0.00114 0.00114 -0.00052
D2 3.14106 -0.00006 0.00000 -0.00062 -0.00062 3.14045
D3 -3.14070 -0.00006 0.00000 -0.00081 -0.00081 -3.14151
D4 0.00090 -0.00010 0.00000 -0.00147 -0.00155 -0.00064
D5 3.14150 0.00005 0.00000 0.00098 0.00098 -3.14071
D6 3.13994 0.00005 0.00000 0.00048 0.00041 3.14035
D7 0.00239 -0.00007 0.00000 -0.00080 -0.00073 0.00166
D8 -3.13009 0.00004 0.00000 0.00165 0.00165 -3.12844
D9 -3.14033 0.00007 0.00000 0.00095 0.00102 -3.13930
D10 -0.00239 0.00007 0.00000 0.00080 0.00073 -0.00166
D11 3.14033 -0.00007 0.00000 -0.00095 -0.00102 3.13930
D12 3.13009 -0.00004 0.00000 -0.00165 -0.00165 3.12844
D13 1.56619 -0.00004 0.00000 -0.00094 -0.00121 1.56499
D14 -2.62826 -0.00003 0.00000 -0.00119 -0.00119 -2.62945
D15 -1.56619 0.00007 0.00000 0.00154 0.00121 -1.56499
D16 0.00166 -0.00008 0.00000 -0.00114 -0.00114 0.00052
D17 3.14070 0.00006 0.00000 0.00081 0.00081 3.14151
D18 -3.14106 0.00006 0.00000 0.00062 0.00062 -3.14045
D19 -0.00090 0.00010 0.00000 0.00147 0.00155 0.00064
D20 -3.14150 -0.00005 0.00000 -0.00098 -0.00098 3.14071
D21 -3.13994 -0.00005 0.00000 -0.00048 -0.00041 -3.14035
Item Value Threshold Converged?
Maximum Force 0.000470 0.000450 NO
RMS Force 0.000106 0.000300 YES
Maximum Displacement 0.003989 0.001800 NO
RMS Displacement 0.001144 0.001200 YES
Predicted change in Energy=-2.274261D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.006890 -0.000922 0.012236
2 6 0 0.005828 0.007158 1.405920
3 6 0 1.213648 0.010247 2.114043
4 6 0 2.421468 0.007158 1.405920
5 6 0 2.420406 -0.000922 0.012236
6 6 0 1.213648 -0.005366 -0.687236
7 1 0 -0.946427 -0.003223 -0.536223
8 1 0 -0.947636 0.011738 1.954533
9 1 0 3.374932 0.011738 1.954533
10 1 0 3.373723 -0.003223 -0.536223
11 1 0 1.213648 -0.010900 -1.786664
12 6 0 1.213648 0.002031 3.594782
13 1 0 1.213648 -1.052677 3.970076
14 1 0 2.120287 0.516446 3.998470
15 1 0 0.307009 0.516446 3.998470
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.393708 0.000000
3 C 2.423630 1.400099 0.000000
4 C 2.787939 2.415640 1.400099 0.000000
5 C 2.413516 2.787939 2.423630 1.393708 0.000000
6 C 1.394828 2.416669 2.801323 2.416669 1.394828
7 H 1.099830 2.163057 3.419066 3.887768 3.411213
8 H 2.164209 1.100042 2.167163 3.413482 3.887979
9 H 3.887979 3.413482 2.167163 1.100042 2.164209
10 H 3.411213 3.887768 3.419066 2.163057 1.099830
11 H 2.166196 3.413465 3.900764 3.413465 2.166196
12 C 3.780332 2.499994 1.480761 2.499994 3.780332
13 H 4.269304 3.026050 2.138847 3.026050 4.269304
14 H 4.541385 3.384025 2.151580 2.659210 4.030856
15 H 4.030856 2.659210 2.151580 3.384025 4.541385
6 7 8 9 10
6 C 0.000000
7 H 2.165348 0.000000
8 H 3.413266 2.490801 0.000000
9 H 3.413266 4.987808 4.322568 0.000000
10 H 2.165348 4.320150 4.987808 2.490801 0.000000
11 H 1.099442 2.495914 4.320673 4.320673 2.495914
12 C 4.282024 4.661668 2.713238 2.713238 4.661668
13 H 4.773617 5.106272 3.141105 3.141105 5.106272
14 H 4.801054 5.498930 3.720828 2.450824 4.733349
15 H 4.801054 4.733349 2.450824 3.720828 5.498930
11 12 13 14 15
11 H 0.000000
12 C 5.381461 0.000000
13 H 5.850244 1.119489 0.000000
14 H 5.879444 1.117847 1.812442 0.000000
15 H 5.879444 1.117847 1.812442 1.813279 0.000000
Stoichiometry C7H8
Framework group CS[SG(C3H2),X(C4H6)]
Deg. of freedom 22
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.003930 -1.191049 1.206758
2 6 0 -0.003930 0.202658 1.207820
3 6 0 -0.002914 0.910788 0.000000
4 6 0 -0.003930 0.202658 -1.207820
5 6 0 -0.003930 -1.191049 -1.206758
6 6 0 -0.003541 -1.890535 0.000000
7 1 0 -0.004809 -1.739512 2.160075
8 1 0 -0.005329 0.751289 2.161284
9 1 0 -0.005329 0.751289 -2.161284
10 1 0 -0.004809 -1.739512 -2.160075
11 1 0 -0.004381 -2.989976 0.000000
12 6 0 0.013886 2.391454 0.000000
13 1 0 1.070752 2.760628 0.000000
14 1 0 -0.498180 2.798117 -0.906639
15 1 0 -0.498180 2.798117 0.906639
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4875384 2.5556503 1.7637747
Standard basis: VSTO-3G (5D, 7F)
There are 22 symmetry adapted basis functions of A' symmetry.
There are 14 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
36 basis functions, 108 primitive gaussians, 36 cartesian basis
functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 138.1675626620 Hartrees.
NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F
Initial guess read from the read-write file:
Initial guess orbital symmetries:
Occupied (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')
RHF-AM1 calculation of energy and first derivatives.
MO and density RWFs will be updated without deorthogonalization.
Closed-shell calculation: 18 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 6.84D-01 DiagD=T ESCF= 68.812515 Diff= 2.54D+00 RMSDP= 2.36D-01.
It= 2 PL= 5.19D-02 DiagD=T ESCF= 10.635323 Diff=-5.82D+00 RMSDP= 5.85D-03.
It= 3 PL= 1.46D-02 DiagD=F ESCF= 6.587064 Diff=-4.05D-01 RMSDP= 2.51D-03.
It= 4 PL= 2.27D-03 DiagD=F ESCF= 6.049892 Diff=-5.37D-02 RMSDP= 1.97D-04.
It= 5 PL= 1.11D-03 DiagD=F ESCF= 6.199545 Diff= 1.50D-02 RMSDP= 8.76D-05.
It= 6 PL= 5.53D-04 DiagD=F ESCF= 6.198913 Diff=-6.31D-05 RMSDP= 8.69D-05.
It= 7 PL= 8.93D-05 DiagD=F ESCF= 6.198510 Diff=-4.03D-05 RMSDP= 6.72D-06.
It= 8 PL= 5.19D-05 DiagD=F ESCF= 6.198709 Diff= 1.99D-05 RMSDP= 3.66D-06.
It= 9 PL= 3.12D-05 DiagD=F ESCF= 6.198708 Diff=-8.06D-08 RMSDP= 5.58D-06.
It= 10 PL= 2.56D-06 DiagD=F ESCF= 6.198707 Diff=-1.11D-07 RMSDP= 3.30D-07.
It= 11 PL= 1.34D-06 DiagD=F ESCF= 6.198708 Diff= 6.63D-08 RMSDP= 1.35D-07.
It= 12 PL= 7.89D-07 DiagD=F ESCF= 6.198708 Diff=-1.47D-10 RMSDP= 1.36D-07.
It= 13 PL= 1.97D-07 DiagD=F ESCF= 6.198708 Diff=-1.02D-10 RMSDP= 1.84D-08.
Energy= 0.022780277440 NIter= 14.
Dipole moment= 0.016141 0.103058 0.000000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000064132 -0.000000339 0.000029757
2 6 0.000023207 -0.000010839 -0.000050386
3 6 0.000000001 -0.000052954 -0.000163028
4 6 -0.000023207 -0.000010839 -0.000050386
5 6 -0.000064132 -0.000000340 0.000029756
6 6 0.000000000 0.000056210 0.000057129
7 1 0.000016745 -0.000002674 0.000006144
8 1 0.000017480 0.000008212 -0.000003775
9 1 -0.000017480 0.000008212 -0.000003775
10 1 -0.000016746 -0.000002674 0.000006144
11 1 0.000000000 -0.000023371 0.000028646
12 6 0.000000000 0.000096472 0.000135689
13 1 0.000000000 0.000025929 0.000002713
14 1 0.000021105 -0.000045502 -0.000012316
15 1 -0.000021105 -0.000045502 -0.000012315
-------------------------------------------------------------------
Cartesian Forces: Max 0.000163028 RMS 0.000044401
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000113595 RMS 0.000032044
Search for a local minimum.
Step number 7 out of a maximum of 70
All quantities printed in internal units (Hartrees-Bohrs-Radians)
2 1 0.4011538E-06 0.1540327E-05 0.2604342
Update second derivatives using D2CorL and points 6 7
Trust test= 9.12D-01 RLast= 6.77D-03 DXMaxT set to 2.12D-01
RFO step: Lambda= 3.54529223D-08.
Quartic linear search produced a step of -0.08030.
Iteration 1 RMS(Cart)= 0.00030125 RMS(Int)= 0.00000008
Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.63373 -0.00008 0.00002 -0.00017 -0.00015 2.63358
R2 2.63584 -0.00009 -0.00002 -0.00014 -0.00016 2.63569
R3 2.07838 -0.00002 0.00002 -0.00006 -0.00005 2.07833
R4 2.64580 -0.00005 -0.00002 -0.00009 -0.00010 2.64570
R5 2.07878 -0.00002 0.00000 -0.00004 -0.00004 2.07873
R6 2.64580 -0.00005 -0.00002 -0.00009 -0.00010 2.64570
R7 2.79823 0.00011 0.00015 0.00012 0.00027 2.79850
R8 2.63373 -0.00008 0.00002 -0.00017 -0.00015 2.63358
R9 2.07878 -0.00002 0.00000 -0.00004 -0.00004 2.07873
R10 2.63584 -0.00009 -0.00002 -0.00014 -0.00016 2.63569
R11 2.07838 -0.00002 0.00002 -0.00006 -0.00005 2.07833
R12 2.07764 -0.00003 0.00003 -0.00010 -0.00007 2.07757
R13 2.11553 -0.00002 -0.00004 -0.00001 -0.00005 2.11548
R14 2.11242 -0.00001 0.00000 -0.00002 -0.00003 2.11240
R15 2.11242 -0.00001 0.00000 -0.00002 -0.00003 2.11240
A1 2.09687 0.00000 -0.00001 0.00002 0.00001 2.09688
A2 2.09211 0.00000 0.00001 0.00000 0.00001 2.09212
A3 2.09420 -0.00001 -0.00001 -0.00001 -0.00002 2.09418
A4 2.10031 0.00000 -0.00005 0.00004 -0.00001 2.10030
A5 2.09370 0.00001 -0.00002 0.00006 0.00004 2.09374
A6 2.08918 0.00000 0.00007 -0.00010 -0.00003 2.08915
A7 2.08104 -0.00001 0.00008 -0.00009 -0.00001 2.08103
A8 2.10104 0.00000 -0.00004 0.00005 0.00001 2.10105
A9 2.10104 0.00000 -0.00004 0.00005 0.00001 2.10105
A10 2.10031 0.00000 -0.00005 0.00004 -0.00001 2.10030
A11 2.08918 0.00000 0.00007 -0.00010 -0.00003 2.08915
A12 2.09370 0.00001 -0.00002 0.00006 0.00004 2.09374
A13 2.09687 0.00000 -0.00001 0.00002 0.00001 2.09688
A14 2.09211 0.00000 0.00001 0.00000 0.00001 2.09212
A15 2.09420 -0.00001 -0.00001 -0.00001 -0.00002 2.09418
A16 2.09096 0.00001 0.00004 -0.00003 0.00001 2.09097
A17 2.09611 0.00000 -0.00002 0.00002 0.00000 2.09611
A18 2.09611 0.00000 -0.00002 0.00002 0.00000 2.09611
A19 1.91820 -0.00001 -0.00015 0.00008 -0.00007 1.91813
A20 1.93753 0.00001 -0.00010 0.00011 0.00002 1.93755
A21 1.93753 0.00000 -0.00010 0.00011 0.00002 1.93755
A22 1.88861 -0.00003 0.00012 -0.00037 -0.00025 1.88836
A23 1.88861 -0.00005 0.00012 -0.00037 -0.00025 1.88836
A24 1.89192 0.00008 0.00010 0.00041 0.00052 1.89244
D1 -0.00052 -0.00001 -0.00009 0.00002 -0.00007 -0.00059
D2 3.14045 -0.00001 0.00005 -0.00051 -0.00046 3.13999
D3 -3.14151 0.00000 0.00006 -0.00022 -0.00016 3.14151
D4 -0.00064 0.00001 0.00012 0.00005 0.00018 -0.00046
D5 -3.14071 -0.00002 -0.00008 -0.00064 -0.00072 -3.14143
D6 3.14035 0.00000 -0.00003 0.00030 0.00027 3.14062
D7 0.00166 0.00000 0.00006 -0.00009 -0.00004 0.00163
D8 -3.12844 -0.00003 -0.00013 -0.00083 -0.00096 -3.12940
D9 -3.13930 0.00001 -0.00008 0.00044 0.00035 -3.13895
D10 -0.00166 0.00000 -0.00006 0.00009 0.00004 -0.00163
D11 3.13930 -0.00001 0.00008 -0.00044 -0.00035 3.13895
D12 3.12844 0.00003 0.00013 0.00083 0.00096 3.12940
D13 1.56499 0.00002 0.00010 0.00037 0.00047 1.56545
D14 -2.62945 -0.00002 0.00010 0.00003 0.00013 -2.62932
D15 -1.56499 -0.00001 -0.00010 -0.00037 -0.00047 -1.56545
D16 0.00052 0.00001 0.00009 -0.00002 0.00007 0.00059
D17 3.14151 0.00000 -0.00006 0.00022 0.00016 -3.14151
D18 -3.14045 0.00001 -0.00005 0.00051 0.00046 -3.13999
D19 0.00064 -0.00001 -0.00012 -0.00005 -0.00018 0.00046
D20 3.14071 0.00002 0.00008 0.00064 0.00072 3.14143
D21 -3.14035 0.00000 0.00003 -0.00030 -0.00027 -3.14062
Item Value Threshold Converged?
Maximum Force 0.000114 0.000450 YES
RMS Force 0.000032 0.000300 YES
Maximum Displacement 0.001065 0.001800 YES
RMS Displacement 0.000301 0.001200 YES
Predicted change in Energy=-1.348588D-07
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
--------------------------
--------------------------
! Name Definition Value Derivative Info.
!
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3937 -DE/DX = -0.0001
!
! R2 R(1,6) 1.3948 -DE/DX = -0.0001
!
! R3 R(1,7) 1.0998 -DE/DX = 0.0
!
! R4 R(2,3) 1.4001 -DE/DX = -0.0001
!
! R5 R(2,8) 1.1 -DE/DX = 0.0
!
! R6 R(3,4) 1.4001 -DE/DX = -0.0001
!
! R7 R(3,12) 1.4808 -DE/DX = 0.0001
!
! R8 R(4,5) 1.3937 -DE/DX = -0.0001
!
! R9 R(4,9) 1.1 -DE/DX = 0.0
!
! R10 R(5,6) 1.3948 -DE/DX = -0.0001
!
! R11 R(5,10) 1.0998 -DE/DX = 0.0
!
! R12 R(6,11) 1.0994 -DE/DX = 0.0
!
! R13 R(12,13) 1.1195 -DE/DX = 0.0
!
! R14 R(12,14) 1.1178 -DE/DX = 0.0
!
! R15 R(12,15) 1.1178 -DE/DX = 0.0
!
! A1 A(2,1,6) 120.142 -DE/DX = 0.0
!
! A2 A(2,1,7) 119.869 -DE/DX = 0.0
!
! A3 A(6,1,7) 119.989 -DE/DX = 0.0
!
! A4 A(1,2,3) 120.3389 -DE/DX = 0.0
!
! A5 A(1,2,8) 119.9601 -DE/DX = 0.0
!
! A6 A(3,2,8) 119.701 -DE/DX = 0.0
!
! A7 A(2,3,4) 119.2348 -DE/DX = 0.0
!
! A8 A(2,3,12) 120.3809 -DE/DX = 0.0
!
! A9 A(4,3,12) 120.3809 -DE/DX = 0.0
!
! A10 A(3,4,5) 120.3389 -DE/DX = 0.0
!
! A11 A(3,4,9) 119.701 -DE/DX = 0.0
!
! A12 A(5,4,9) 119.9601 -DE/DX = 0.0
!
! A13 A(4,5,6) 120.142 -DE/DX = 0.0
!
! A14 A(4,5,10) 119.869 -DE/DX = 0.0
!
! A15 A(6,5,10) 119.989 -DE/DX = 0.0
!
! A16 A(1,6,5) 119.8033 -DE/DX = 0.0
!
! A17 A(1,6,11) 120.0983 -DE/DX = 0.0
!
! A18 A(5,6,11) 120.0983 -DE/DX = 0.0
!
! A19 A(3,12,13) 109.9049 -DE/DX = 0.0
!
! A20 A(3,12,14) 111.0125 -DE/DX = 0.0
!
! A21 A(3,12,15) 111.0125 -DE/DX = 0.0
!
! A22 A(13,12,14) 108.2094 -DE/DX = 0.0
!
! A23 A(13,12,15) 108.2094 -DE/DX = 0.0
!
! A24 A(14,12,15) 108.399 -DE/DX = 0.0001
!
! D1 D(6,1,2,3) -0.0297 -DE/DX = 0.0
!
! D2 D(6,1,2,8) 179.9344 -DE/DX = 0.0
!
! D3 D(7,1,2,3) 180.0046 -DE/DX = 0.0
!
! D4 D(2,1,6,5) -0.0368 -DE/DX = 0.0
!
! D5 D(2,1,6,11) -179.9494 -DE/DX = 0.0
!
! D6 D(7,1,6,5) 179.9288 -DE/DX = 0.0
!
! D7 D(1,2,3,4) 0.0952 -DE/DX = 0.0
!
! D8 D(1,2,3,12) -179.2465 -DE/DX = 0.0
!
! D9 D(8,2,3,4) -179.8689 -DE/DX = 0.0
!
! D10 D(2,3,4,5) -0.0952 -DE/DX = 0.0
!
! D11 D(2,3,4,9) 179.8689 -DE/DX = 0.0
!
! D12 D(12,3,4,5) 179.2465 -DE/DX = 0.0
!
! D13 D(2,3,12,13) 89.6671 -DE/DX = 0.0
!
! D14 D(2,3,12,14) -150.6564 -DE/DX = 0.0
!
! D15 D(4,3,12,13) -89.6671 -DE/DX = 0.0
!
! D16 D(3,4,5,6) 0.0297 -DE/DX = 0.0
!
! D17 D(3,4,5,10) -180.0046 -DE/DX = 0.0
!
! D18 D(9,4,5,6) -179.9344 -DE/DX = 0.0
!
! D19 D(4,5,6,1) 0.0368 -DE/DX = 0.0
!
! D20 D(4,5,6,11) 179.9494 -DE/DX = 0.0
!
! D21 D(10,5,6,1) -179.9288 -DE/DX = 0.0
!
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.006890 -0.000922 0.012236
2 6 0 0.005828 0.007158 1.405920
3 6 0 1.213648 0.010247 2.114043
4 6 0 2.421468 0.007158 1.405920
5 6 0 2.420406 -0.000922 0.012236
6 6 0 1.213648 -0.005366 -0.687236
7 1 0 -0.946427 -0.003223 -0.536223
8 1 0 -0.947636 0.011738 1.954533
9 1 0 3.374932 0.011738 1.954533
10 1 0 3.373723 -0.003223 -0.536223
11 1 0 1.213648 -0.010900 -1.786664
12 6 0 1.213648 0.002031 3.594782
13 1 0 1.213648 -1.052677 3.970076
14 1 0 2.120287 0.516446 3.998470
15 1 0 0.307009 0.516446 3.998470
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.393708 0.000000
3 C 2.423630 1.400099 0.000000
4 C 2.787939 2.415640 1.400099 0.000000
5 C 2.413516 2.787939 2.423630 1.393708 0.000000
6 C 1.394828 2.416669 2.801323 2.416669 1.394828
7 H 1.099830 2.163057 3.419066 3.887768 3.411213
8 H 2.164209 1.100042 2.167163 3.413482 3.887979
9 H 3.887979 3.413482 2.167163 1.100042 2.164209
10 H 3.411213 3.887768 3.419066 2.163057 1.099830
11 H 2.166196 3.413465 3.900764 3.413465 2.166196
12 C 3.780332 2.499994 1.480761 2.499994 3.780332
13 H 4.269304 3.026050 2.138847 3.026050 4.269304
14 H 4.541385 3.384025 2.151580 2.659210 4.030856
15 H 4.030856 2.659210 2.151580 3.384025 4.541385
6 7 8 9 10
6 C 0.000000
7 H 2.165348 0.000000
8 H 3.413266 2.490801 0.000000
9 H 3.413266 4.987808 4.322568 0.000000
10 H 2.165348 4.320150 4.987808 2.490801 0.000000
11 H 1.099442 2.495914 4.320673 4.320673 2.495914
12 C 4.282024 4.661668 2.713238 2.713238 4.661668
13 H 4.773617 5.106272 3.141105 3.141105 5.106272
14 H 4.801054 5.498930 3.720828 2.450824 4.733349
15 H 4.801054 4.733349 2.450824 3.720828 5.498930
11 12 13 14 15
11 H 0.000000
12 C 5.381461 0.000000
13 H 5.850244 1.119489 0.000000
14 H 5.879444 1.117847 1.812442 0.000000
15 H 5.879444 1.117847 1.812442 1.813279 0.000000
Stoichiometry C7H8
Framework group CS[SG(C3H2),X(C4H6)]
Deg. of freedom 22
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.003930 -1.191049 1.206758
2 6 0 -0.003930 0.202658 1.207820
3 6 0 -0.002914 0.910788 0.000000
4 6 0 -0.003930 0.202658 -1.207820
5 6 0 -0.003930 -1.191049 -1.206758
6 6 0 -0.003541 -1.890535 0.000000
7 1 0 -0.004809 -1.739512 2.160075
8 1 0 -0.005329 0.751289 2.161284
9 1 0 -0.005329 0.751289 -2.161284
10 1 0 -0.004809 -1.739512 -2.160075
11 1 0 -0.004381 -2.989976 0.000000
12 6 0 0.013886 2.391454 0.000000
13 1 0 1.070752 2.760628 0.000000
14 1 0 -0.498180 2.798117 -0.906639
15 1 0 -0.498180 2.798117 0.906639
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4875384 2.5556503 1.7637747
**********************************************************************
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')
Virtual (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 -- -1.44833 -1.22684 -1.15249 -1.00841 -0.85130
Alpha occ. eigenvalues -- -0.80675 -0.63867 -0.58569 -0.58080 -0.53264
Alpha occ. eigenvalues -- -0.51937 -0.50990 -0.47749 -0.46719 -0.43915
Alpha occ. eigenvalues -- -0.43124 -0.35367 -0.34288
Alpha virt. eigenvalues -- 0.01912 0.02225 0.10800 0.14346 0.14926
Alpha virt. eigenvalues -- 0.15019 0.15461 0.15927 0.16701 0.16884
Alpha virt. eigenvalues -- 0.17401 0.17695 0.19097 0.19202 0.20697
Alpha virt. eigenvalues -- 0.20879 0.21287 0.22695
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.126718 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 4.130838 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 4.069716 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 4.130838 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 4.126718 0.000000
6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.134776
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.870272 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.869960 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.869960 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.870272 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.870065 0.000000
12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.179183
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 14 15
1 C 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000
6 C 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000
12 C 0.000000 0.000000 0.000000
13 H 0.914358 0.000000 0.000000
14 H 0.000000 0.918163 0.000000
15 H 0.000000 0.000000 0.918163
Mulliken atomic charges:
1
1 C -0.126718
2 C -0.130838
3 C -0.069716
4 C -0.130838
5 C -0.126718
6 C -0.134776
7 H 0.129728
8 H 0.130040
9 H 0.130040
10 H 0.129728
11 H 0.129935
12 C -0.179183
13 H 0.085642
14 H 0.081837
15 H 0.081837
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.003010
2 C -0.000798
3 C -0.069716
4 C -0.000798
5 C 0.003010
6 C -0.004841
7 H 0.000000
8 H 0.000000
9 H 0.000000
10 H 0.000000
11 H 0.000000
12 C 0.070132
13 H 0.000000
14 H 0.000000
15 H 0.000000
Sum of Mulliken charges= 0.00000
Final structure in terms of initial Z-matrix:
C
C,1,B1
C,2,B2,1,A1
C,3,B3,2,A2,1,D1,0
C,4,B4,3,A3,2,D2,0
C,1,B5,2,A4,3,D3,0
H,1,B6,6,A5,5,D4,0
H,2,B7,1,A6,6,D5,0
H,4,B8,3,A7,2,D6,0
H,5,B9,4,A8,3,D7,0
H,6,B10,1,A9,2,D8,0
C,3,B11,2,A10,1,D9,0
H,12,B12,3,A11,2,D10,0
H,12,B13,3,A12,2,D11,0
H,12,B14,3,A13,2,D12,0
Variables:
B1=1.39370754
B2=1.40009891
B3=1.40009891
B4=1.39370754
B5=1.39482809
B6=1.09983002
B7=1.1000417
B8=1.1000417
B9=1.09983002
B10=1.09944156
B11=1.48076149
B12=1.11948894
B13=1.11784663
B14=1.11784663
A1=120.33888009
A2=119.23484693
A3=120.33888009
A4=120.14199604
A5=119.98897177
A6=119.96009362
A7=119.70101659
A8=119.86902327
A9=120.09831035
A10=120.38092667
A11=109.90487832
A12=111.01246498
A13=111.01246498
D1=0.09524325
D2=-0.09524325
D3=-0.02970788
D4=179.92879967
D5=179.93435886
D6=179.86891654
D7=179.99536643
D8=-179.94941384
D9=-179.24649241
D10=89.66707414
D11=-150.65635989
D12=-30.00949183
1|1|UNPC-UNK|FOpt|RAM1|ZDO|C7H8|PCUSER|07-Mar-2012|0||# OPT FREQ=RAMAN
AM1||Title Card Required||0,1|C,-1.2067577768,-0.0029750328,-1.191051
4518|C,-1.2078198429,0.0051048226,0.2026322601|C,0.,0.0081942115,0.910
7555804|C,1.2078198429,0.0051048226,0.2026322601|C,1.2067577768,-0.002
9750328,-1.1910514518|C,0.,-0.0074189193,-1.8905236203|H,-2.1600750325
,-0.0052757167,-1.7395101856|H,-2.1612840874,0.009684401,0.7512456956|
H,2.1612840874,0.009684401,0.7512456956|H,2.1600750325,-0.0052757167,-
1.7395101856|H,0.,-0.0129527371,-2.9899512512|C,0.,-0.0000216611,2.391
4942802|H,0.,-1.054729891,2.7667888664|H,0.9066392737,0.5143929979,2.7
951821117|H,-0.9066392737,0.5143929979,2.7951821117||Version=x86-Win32
-G03RevB.04|State=1-A'|HF=0.0227803|RMSD=0.000e+000|RMSF=4.440e-005|Di
pole=0.,-0.0155435,0.1031503|PG=CS [SG(C3H2),X(C4H6)]|| *
The arm of the moral universe is long, but it bends toward justice.
-- Martin Luther King, Jr.
Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds.
File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 11 Scr=
1
Normal termination of Gaussian 03 at Wed Mar 07 15:09:55 2012.
Link1: Proceeding to internal job step number 2.
-----------------------------------------------------------
#N Geom=AllCheck Guess=Read SCRF=Check GenChk RAM1/ZDO Freq
-----------------------------------------------------------
1/10=4,29=7,30=1,38=1121,39=50,40=1,46=1/1,3,6;
2/40=1/2;
3/5=2,11=1,12=1,16=1,25=1,30=1,70=2,71=2/1;
4/5=1,7=1,11=1,20=5,22=2,24=3,35=1,69=2/1,2;
6/7=2,8=2,9=2,10=2/1;
7/25=1/16;
1/10=4,30=1,38=1120,39=50,46=1/6(3);
7/8=1,25=1,44=-1/16;
1/10=4,30=1,38=1120,39=50,46=1/3;
99//99;
3/5=2,11=1,12=1,14=-3,16=1,25=1,30=1,70=5,71=2/1;
4/5=5,7=1,11=1,16=3,20=5,22=2,24=3,35=1,69=2/1,2;
6/7=2,8=2,9=2,10=2/1;
7/7=1,25=1/16;
1/10=4,30=1,38=1120,39=50,46=1/6(-4);
7/8=1,25=1,44=-1/16;
1/10=4,30=1,38=1120,39=50,46=1/3;
99//99;
-------------------
Title Card Required
-------------------
Redundant internal coordinates taken from checkpoint file:
toluene_AM1.chk
Charge = 0 Multiplicity = 1
C,0,-1.2067577768,-0.0029750328,-1.1910514518
C,0,-1.2078198429,0.0051048226,0.2026322601
C,0,0.,0.0081942115,0.9107555804
C,0,1.2078198429,0.0051048226,0.2026322601
C,0,1.2067577768,-0.0029750328,-1.1910514518
C,0,0.,-0.0074189193,-1.8905236203
H,0,-2.1600750325,-0.0052757167,-1.7395101856
H,0,-2.1612840874,0.009684401,0.7512456956
H,0,2.1612840874,0.009684401,0.7512456956
H,0,2.1600750325,-0.0052757167,-1.7395101856
H,0,0.,-0.0129527371,-2.9899512512
C,0,0.,-0.0000216611,2.3914942802
H,0,0.,-1.054729891,2.7667888664
H,0,0.9066392737,0.5143929979,2.7951821117
H,0,-0.9066392737,0.5143929979,2.7951821117
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
--------------------------
--------------------------
! Name Definition Value Derivative Info.
!
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3937 calculate D2E/DX2 analytically
!
! R2 R(1,6) 1.3948 calculate D2E/DX2 analytically
!
! R3 R(1,7) 1.0998 calculate D2E/DX2 analytically
!
! R4 R(2,3) 1.4001 calculate D2E/DX2 analytically
!
! R5 R(2,8) 1.1 calculate D2E/DX2 analytically
!
! R6 R(3,4) 1.4001 calculate D2E/DX2 analytically
!
! R7 R(3,12) 1.4808 calculate D2E/DX2 analytically
!
! R8 R(4,5) 1.3937 calculate D2E/DX2 analytically
!
! R9 R(4,9) 1.1 calculate D2E/DX2 analytically
!
! R10 R(5,6) 1.3948 calculate D2E/DX2 analytically
!
! R11 R(5,10) 1.0998 calculate D2E/DX2 analytically
!
! R12 R(6,11) 1.0994 calculate D2E/DX2 analytically
!
! R13 R(12,13) 1.1195 calculate D2E/DX2 analytically
!
! R14 R(12,14) 1.1178 calculate D2E/DX2 analytically
!
! R15 R(12,15) 1.1178 calculate D2E/DX2 analytically
!
! A1 A(2,1,6) 120.142 calculate D2E/DX2 analytically
!
! A2 A(2,1,7) 119.869 calculate D2E/DX2 analytically
!
! A3 A(6,1,7) 119.989 calculate D2E/DX2 analytically
!
! A4 A(1,2,3) 120.3389 calculate D2E/DX2 analytically
!
! A5 A(1,2,8) 119.9601 calculate D2E/DX2 analytically
!
! A6 A(3,2,8) 119.701 calculate D2E/DX2 analytically
!
! A7 A(2,3,4) 119.2348 calculate D2E/DX2 analytically
!
! A8 A(2,3,12) 120.3809 calculate D2E/DX2 analytically
!
! A9 A(4,3,12) 120.3809 calculate D2E/DX2 analytically
!
! A10 A(3,4,5) 120.3389 calculate D2E/DX2 analytically
!
! A11 A(3,4,9) 119.701 calculate D2E/DX2 analytically
!
! A12 A(5,4,9) 119.9601 calculate D2E/DX2 analytically
!
! A13 A(4,5,6) 120.142 calculate D2E/DX2 analytically
!
! A14 A(4,5,10) 119.869 calculate D2E/DX2 analytically
!
! A15 A(6,5,10) 119.989 calculate D2E/DX2 analytically
!
! A16 A(1,6,5) 119.8033 calculate D2E/DX2 analytically
!
! A17 A(1,6,11) 120.0983 calculate D2E/DX2 analytically
!
! A18 A(5,6,11) 120.0983 calculate D2E/DX2 analytically
!
! A19 A(3,12,13) 109.9049 calculate D2E/DX2 analytically
!
! A20 A(3,12,14) 111.0125 calculate D2E/DX2 analytically
!
! A21 A(3,12,15) 111.0125 calculate D2E/DX2 analytically
!
! A22 A(13,12,14) 108.2094 calculate D2E/DX2 analytically
!
! A23 A(13,12,15) 108.2094 calculate D2E/DX2 analytically
!
! A24 A(14,12,15) 108.399 calculate D2E/DX2 analytically
!
! D1 D(6,1,2,3) -0.0297 calculate D2E/DX2 analytically
!
! D2 D(6,1,2,8) 179.9344 calculate D2E/DX2 analytically
!
! D3 D(7,1,2,3) -179.9954 calculate D2E/DX2 analytically
!
! D4 D(2,1,6,5) -0.0368 calculate D2E/DX2 analytically
!
! D5 D(2,1,6,11) -179.9494 calculate D2E/DX2 analytically
!
! D6 D(7,1,6,5) 179.9288 calculate D2E/DX2 analytically
!
! D7 D(1,2,3,4) 0.0952 calculate D2E/DX2 analytically
!
! D8 D(1,2,3,12) -179.2465 calculate D2E/DX2 analytically
!
! D9 D(8,2,3,4) -179.8689 calculate D2E/DX2 analytically
!
! D10 D(2,3,4,5) -0.0952 calculate D2E/DX2 analytically
!
! D11 D(2,3,4,9) 179.8689 calculate D2E/DX2 analytically
!
! D12 D(12,3,4,5) 179.2465 calculate D2E/DX2 analytically
!
! D13 D(2,3,12,13) 89.6671 calculate D2E/DX2 analytically
!
! D14 D(2,3,12,14) -150.6564 calculate D2E/DX2 analytically
!
! D15 D(4,3,12,13) -89.6671 calculate D2E/DX2 analytically
!
! D16 D(3,4,5,6) 0.0297 calculate D2E/DX2 analytically
!
! D17 D(3,4,5,10) 179.9954 calculate D2E/DX2 analytically
!
! D18 D(9,4,5,6) -179.9344 calculate D2E/DX2 analytically
!
! D19 D(4,5,6,1) 0.0368 calculate D2E/DX2 analytically
!
! D20 D(4,5,6,11) 179.9494 calculate D2E/DX2 analytically
!
! D21 D(10,5,6,1) -179.9288 calculate D2E/DX2 analytically
!
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 2 maximum allowed number of steps= 2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
NDeriv= 3 NFrqRd= 0 LFDDif= 0
Differentiate once with respect to electric field.
Nuclear step= 0.005000 Angstroms, electric field step= 0.005000 atomic units.
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.206758 -0.002975 -1.191051
2 6 0 -1.207820 0.005105 0.202632
3 6 0 0.000000 0.008194 0.910756
4 6 0 1.207820 0.005105 0.202632
5 6 0 1.206758 -0.002975 -1.191051
6 6 0 0.000000 -0.007419 -1.890524
7 1 0 -2.160075 -0.005276 -1.739510
8 1 0 -2.161284 0.009684 0.751246
9 1 0 2.161284 0.009684 0.751246
10 1 0 2.160075 -0.005276 -1.739510
11 1 0 0.000000 -0.012953 -2.989951
12 6 0 0.000000 -0.000022 2.391494
13 1 0 0.000000 -1.054730 2.766789
14 1 0 0.906639 0.514393 2.795182
15 1 0 -0.906639 0.514393 2.795182
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.393708 0.000000
3 C 2.423630 1.400099 0.000000
4 C 2.787939 2.415640 1.400099 0.000000
5 C 2.413516 2.787939 2.423630 1.393708 0.000000
6 C 1.394828 2.416669 2.801323 2.416669 1.394828
7 H 1.099830 2.163057 3.419066 3.887768 3.411213
8 H 2.164209 1.100042 2.167163 3.413482 3.887979
9 H 3.887979 3.413482 2.167163 1.100042 2.164209
10 H 3.411213 3.887768 3.419066 2.163057 1.099830
11 H 2.166196 3.413465 3.900764 3.413465 2.166196
12 C 3.780332 2.499994 1.480761 2.499994 3.780332
13 H 4.269304 3.026050 2.138847 3.026050 4.269304
14 H 4.541385 3.384025 2.151580 2.659210 4.030856
15 H 4.030856 2.659210 2.151580 3.384025 4.541385
6 7 8 9 10
6 C 0.000000
7 H 2.165348 0.000000
8 H 3.413266 2.490801 0.000000
9 H 3.413266 4.987808 4.322568 0.000000
10 H 2.165348 4.320150 4.987808 2.490801 0.000000
11 H 1.099442 2.495914 4.320673 4.320673 2.495914
12 C 4.282024 4.661668 2.713238 2.713238 4.661668
13 H 4.773617 5.106272 3.141105 3.141105 5.106272
14 H 4.801054 5.498930 3.720828 2.450824 4.733349
15 H 4.801054 4.733349 2.450824 3.720828 5.498930
11 12 13 14 15
11 H 0.000000
12 C 5.381461 0.000000
13 H 5.850244 1.119489 0.000000
14 H 5.879444 1.117847 1.812442 0.000000
15 H 5.879444 1.117847 1.812442 1.813279 0.000000
Stoichiometry C7H8
Framework group CS[SG(C3H2),X(C4H6)]
Deg. of freedom 22
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup CS NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.003930 -1.191049 1.206758
2 6 0 -0.003930 0.202658 1.207820
3 6 0 -0.002914 0.910788 0.000000
4 6 0 -0.003930 0.202658 -1.207820
5 6 0 -0.003930 -1.191049 -1.206758
6 6 0 -0.003541 -1.890535 0.000000
7 1 0 -0.004809 -1.739512 2.160075
8 1 0 -0.005329 0.751289 2.161284
9 1 0 -0.005329 0.751289 -2.161284
10 1 0 -0.004809 -1.739512 -2.160075
11 1 0 -0.004381 -2.989976 0.000000
12 6 0 0.013886 2.391454 0.000000
13 1 0 1.070752 2.760628 0.000000
14 1 0 -0.498180 2.798117 -0.906639
15 1 0 -0.498180 2.798117 0.906639
---------------------------------------------------------------------
Rotational constants (GHZ): 5.4875384 2.5556503 1.7637747
Standard basis: VSTO-3G (5D, 7F)
There are 22 symmetry adapted basis functions of A' symmetry.
There are 14 symmetry adapted basis functions of A" symmetry.
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
36 basis functions, 108 primitive gaussians, 36 cartesian basis
functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 138.1675626620 Hartrees.
NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.76D+00 NAtFMM= 60 Big=F
Initial guess read from the checkpoint file:
toluene_AM1.chk
Initial guess orbital symmetries:
Occupied (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')
RHF-AM1 calculation of energy, first and second derivatives.
MO and density RWFs will be updated without deorthogonalization.
Numerical evaluation of force-constants.
Step-Size= 0.018897 bohr.
Closed-shell calculation: 18 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 6.84D-01 DiagD=T ESCF= 68.822643 Diff= 2.55D+00 RMSDP= 2.36D-01.
It= 2 PL= 5.19D-02 DiagD=T ESCF= 10.636609 Diff=-5.82D+00 RMSDP= 5.85D-03.
It= 3 PL= 1.46D-02 DiagD=F ESCF= 6.587214 Diff=-4.05D-01 RMSDP= 2.51D-03.
It= 4 PL= 2.27D-03 DiagD=F ESCF= 6.049835 Diff=-5.37D-02 RMSDP= 1.97D-04.
It= 5 PL= 1.11D-03 DiagD=F ESCF= 6.199545 Diff= 1.50D-02 RMSDP= 8.76D-05.
It= 6 PL= 5.53D-04 DiagD=F ESCF= 6.198913 Diff=-6.32D-05 RMSDP= 8.69D-05.
It= 7 PL= 8.91D-05 DiagD=F ESCF= 6.198510 Diff=-4.03D-05 RMSDP= 6.71D-06.
It= 8 PL= 5.18D-05 DiagD=F ESCF= 6.198709 Diff= 1.99D-05 RMSDP= 3.65D-06.
It= 9 PL= 3.11D-05 DiagD=F ESCF= 6.198708 Diff=-8.02D-08 RMSDP= 5.57D-06.
It= 10 PL= 2.56D-06 DiagD=F ESCF= 6.198707 Diff=-1.10D-07 RMSDP= 3.30D-07.
It= 11 PL= 1.34D-06 DiagD=F ESCF= 6.198708 Diff= 6.59D-08 RMSDP= 1.35D-07.
It= 12 PL= 7.89D-07 DiagD=F ESCF= 6.198708 Diff=-1.56D-10 RMSDP= 1.36D-07.
It= 13 PL= 1.97D-07 DiagD=F ESCF= 6.198708 Diff=-7.18D-11 RMSDP= 1.84D-08.
SE2nd ... symmetry will be used.
SE2nd: IAtom= 1 IXYZ=1 IS=1.
SE2nd: IAtom= 1 IXYZ=1 IS=2.
SE2nd: IAtom= 1 IXYZ=2 IS=1.
SE2nd: IAtom= 1 IXYZ=2 IS=2.
SE2nd: IAtom= 1 IXYZ=3 IS=1.
SE2nd: IAtom= 1 IXYZ=3 IS=2.
SE2nd: IAtom= 2 IXYZ=1 IS=1.
SE2nd: IAtom= 2 IXYZ=1 IS=2.
SE2nd: IAtom= 2 IXYZ=2 IS=1.
SE2nd: IAtom= 2 IXYZ=2 IS=2.
SE2nd: IAtom= 2 IXYZ=3 IS=1.
SE2nd: IAtom= 2 IXYZ=3 IS=2.
SE2nd: IAtom= 3 IXYZ=1 IS=1.
SE2nd: IAtom= 3 IXYZ=1 IS=2.
SE2nd: IAtom= 3 IXYZ=2 IS=1.
SE2nd: IAtom= 3 IXYZ=2 IS=2.
SE2nd: IAtom= 3 IXYZ=3 IS=1.
Skip step-back as it is equivalent to step-up.
SE2nd: IAtom= 6 IXYZ=1 IS=1.
SE2nd: IAtom= 6 IXYZ=1 IS=2.
SE2nd: IAtom= 6 IXYZ=2 IS=1.
SE2nd: IAtom= 6 IXYZ=2 IS=2.
SE2nd: IAtom= 6 IXYZ=3 IS=1.
Skip step-back as it is equivalent to step-up.
SE2nd: IAtom= 7 IXYZ=1 IS=1.
SE2nd: IAtom= 7 IXYZ=1 IS=2.
SE2nd: IAtom= 7 IXYZ=2 IS=1.
SE2nd: IAtom= 7 IXYZ=2 IS=2.
SE2nd: IAtom= 7 IXYZ=3 IS=1.
SE2nd: IAtom= 7 IXYZ=3 IS=2.
SE2nd: IAtom= 8 IXYZ=1 IS=1.
SE2nd: IAtom= 8 IXYZ=1 IS=2.
SE2nd: IAtom= 8 IXYZ=2 IS=1.
SE2nd: IAtom= 8 IXYZ=2 IS=2.
SE2nd: IAtom= 8 IXYZ=3 IS=1.
SE2nd: IAtom= 8 IXYZ=3 IS=2.
SE2nd: IAtom= 11 IXYZ=1 IS=1.
SE2nd: IAtom= 11 IXYZ=1 IS=2.
SE2nd: IAtom= 11 IXYZ=2 IS=1.
SE2nd: IAtom= 11 IXYZ=2 IS=2.
SE2nd: IAtom= 11 IXYZ=3 IS=1.
Skip step-back as it is equivalent to step-up.
SE2nd: IAtom= 12 IXYZ=1 IS=1.
SE2nd: IAtom= 12 IXYZ=1 IS=2.
SE2nd: IAtom= 12 IXYZ=2 IS=1.
SE2nd: IAtom= 12 IXYZ=2 IS=2.
SE2nd: IAtom= 12 IXYZ=3 IS=1.
Skip step-back as it is equivalent to step-up.
SE2nd: IAtom= 13 IXYZ=1 IS=1.
SE2nd: IAtom= 13 IXYZ=1 IS=2.
SE2nd: IAtom= 13 IXYZ=2 IS=1.
SE2nd: IAtom= 13 IXYZ=2 IS=2.
SE2nd: IAtom= 13 IXYZ=3 IS=1.
Skip step-back as it is equivalent to step-up.
SE2nd: IAtom= 14 IXYZ=1 IS=1.
SE2nd: IAtom= 14 IXYZ=1 IS=2.
SE2nd: IAtom= 14 IXYZ=2 IS=1.
SE2nd: IAtom= 14 IXYZ=2 IS=2.
SE2nd: IAtom= 14 IXYZ=3 IS=1.
SE2nd: IAtom= 14 IXYZ=3 IS=2.
Maximum difference in off-diagonal FC elements:
I= 17 J= 15 Difference= 8.1920464350D-05
Max difference between analytic and numerical forces:
I= 2 Difference= 8.8204914310D-05
Energy= 0.022780277440 NIter= 14.
Dipole moment= 0.016141 0.103058 0.000000
**********************************************************************
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')
Virtual (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 -- -1.44833 -1.22684 -1.15249 -1.00841 -0.85130
Alpha occ. eigenvalues -- -0.80675 -0.63867 -0.58569 -0.58080 -0.53264
Alpha occ. eigenvalues -- -0.51937 -0.50990 -0.47749 -0.46719 -0.43915
Alpha occ. eigenvalues -- -0.43124 -0.35367 -0.34288
Alpha virt. eigenvalues -- 0.01912 0.02225 0.10800 0.14346 0.14926
Alpha virt. eigenvalues -- 0.15019 0.15461 0.15927 0.16701 0.16884
Alpha virt. eigenvalues -- 0.17401 0.17695 0.19097 0.19202 0.20697
Alpha virt. eigenvalues -- 0.20879 0.21287 0.22695
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.126718 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 4.130838 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 4.069716 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 4.130838 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 4.126718 0.000000
6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.134776
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.870272 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.869960 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.869960 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.870272 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.870065 0.000000
12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.179183
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 14 15
1 C 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000
6 C 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000
12 C 0.000000 0.000000 0.000000
13 H 0.914358 0.000000 0.000000
14 H 0.000000 0.918163 0.000000
15 H 0.000000 0.000000 0.918163
Mulliken atomic charges:
1
1 C -0.126718
2 C -0.130838
3 C -0.069716
4 C -0.130838
5 C -0.126718
6 C -0.134776
7 H 0.129728
8 H 0.130040
9 H 0.130040
10 H 0.129728
11 H 0.129935
12 C -0.179183
13 H 0.085642
14 H 0.081837
15 H 0.081837
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.003010
2 C -0.000798
3 C -0.069716
4 C -0.000798
5 C 0.003010
6 C -0.004841
7 H 0.000000
8 H 0.000000
9 H 0.000000
10 H 0.000000
11 H 0.000000
12 C 0.070132
13 H 0.000000
14 H 0.000000
15 H 0.000000
Sum of Mulliken charges= 0.00000
APT atomic charges:
1
1 C -0.099957
2 C -0.142793
3 C -0.019109
4 C -0.142793
5 C -0.099957
6 C -0.145149
7 H 0.119050
8 H 0.116481
9 H 0.116481
10 H 0.119050
11 H 0.123153
12 C -0.043776
13 H 0.029139
14 H 0.035171
15 H 0.035171
Sum of APT charges= 0.00016
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.019093
2 C -0.026312
3 C -0.019109
4 C -0.026312
5 C 0.019093
6 C -0.021996
7 H 0.000000
8 H 0.000000
9 H 0.000000
10 H 0.000000
11 H 0.000000
12 C 0.055705
13 H 0.000000
14 H 0.000000
15 H 0.000000
Sum of APT charges= 0.00016
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000064132 -0.000000333 0.000029756
2 6 0.000023209 -0.000010843 -0.000050382
3 6 0.000000000 -0.000052952 -0.000163032
4 6 -0.000023209 -0.000010843 -0.000050382
5 6 -0.000064133 -0.000000334 0.000029756
6 6 0.000000000 0.000056210 0.000057128
7 1 0.000016746 -0.000002676 0.000006145
8 1 0.000017480 0.000008211 -0.000003775
9 1 -0.000017480 0.000008211 -0.000003775
10 1 -0.000016745 -0.000002676 0.000006145
11 1 0.000000000 -0.000023369 0.000028646
12 6 0.000000000 0.000096473 0.000135688
13 1 0.000000000 0.000025927 0.000002714
14 1 0.000021104 -0.000045503 -0.000012315
15 1 -0.000021104 -0.000045503 -0.000012315
-------------------------------------------------------------------
Cartesian Forces: Max 0.000163032 RMS 0.000044402
NDeriv= 3 NFrqRd= 0 LFDDif= 0
NDeriv= 3 NFrqRd= 0 LFDDif= 0
D2Numr ... symmetry will be used.
Standard basis: VSTO-3G (5D, 7F)
The following finite field(s) will be applied:
An electric field of 0.0050 0.0000 0.0000
Integral buffers will be 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned off.
36 basis functions, 108 primitive gaussians, 36 cartesian basis
functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 138.1675626620 Hartrees.
NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 Big=F
Initial guess read from the read-write file:
RHF-AM1 calculation of energy, first and second derivatives.
MO and density RWFs will be updated without deorthogonalization.
Numerical evaluation of force-constants.
Step-Size= 0.018897 bohr.
Closed-shell calculation: 18 occupied levels.
NNHCO= 0.
References:
H: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
C: (AM1): M.J.S. DEWAR ET AL, J. AM. CHEM. SOC. 107 3902-3909 (1985)
Ext34=T Pulay=F Camp-King=F BShift= 0.00D+00
It= 1 PL= 6.84D-01 DiagD=T ESCF= 68.822643 Diff= 2.55D+00 RMSDP= 2.36D-01.
It= 2 PL= 5.19D-02 DiagD=T ESCF= 10.636609 Diff=-5.82D+00 RMSDP= 5.85D-03.
It= 3 PL= 1.46D-02 DiagD=F ESCF= 6.587214 Diff=-4.05D-01 RMSDP= 2.51D-03.
It= 4 PL= 2.27D-03 DiagD=F ESCF= 6.049835 Diff=-5.37D-02 RMSDP= 1.97D-04.
It= 5 PL= 1.11D-03 DiagD=F ESCF= 6.199545 Diff= 1.50D-02 RMSDP= 8.76D-05.
It= 6 PL= 5.53D-04 DiagD=F ESCF= 6.198913 Diff=-6.32D-05 RMSDP= 8.69D-05.
It= 7 PL= 8.91D-05 DiagD=F ESCF= 6.198510 Diff=-4.03D-05 RMSDP= 6.71D-06.
It= 8 PL= 5.18D-05 DiagD=F ESCF= 6.198709 Diff= 1.99D-05 RMSDP= 3.65D-06.
It= 9 PL= 3.11D-05 DiagD=F ESCF= 6.198708 Diff=-8.02D-08 RMSDP= 5.57D-06.
It= 10 PL= 2.56D-06 DiagD=F ESCF= 6.198707 Diff=-1.10D-07 RMSDP= 3.30D-07.
It= 11 PL= 1.34D-06 DiagD=F ESCF= 6.198708 Diff= 6.59D-08 RMSDP= 1.35D-07.
It= 12 PL= 7.89D-07 DiagD=F ESCF= 6.198708 Diff=-1.51D-10 RMSDP= 1.36D-07.
It= 13 PL= 1.97D-07 DiagD=F ESCF= 6.198708 Diff=-6.72D-11 RMSDP= 1.84D-08.
SE2nd ... symmetry will not be used.
SE2nd: IAtom= 1 IXYZ=1 IS=1.
SE2nd: IAtom= 1 IXYZ=1 IS=2.
SE2nd: IAtom= 1 IXYZ=2 IS=1.
SE2nd: IAtom= 1 IXYZ=2 IS=2.
SE2nd: IAtom= 1 IXYZ=3 IS=1.
SE2nd: IAtom= 1 IXYZ=3 IS=2.
SE2nd: IAtom= 2 IXYZ=1 IS=1.
SE2nd: IAtom= 2 IXYZ=1 IS=2.
SE2nd: IAtom= 2 IXYZ=2 IS=1.
SE2nd: IAtom= 2 IXYZ=2 IS=2.
SE2nd: IAtom= 2 IXYZ=3 IS=1.
SE2nd: IAtom= 2 IXYZ=3 IS=2.
SE2nd: IAtom= 3 IXYZ=1 IS=1.
SE2nd: IAtom= 3 IXYZ=1 IS=2.
SE2nd: IAtom= 3 IXYZ=2 IS=1.
SE2nd: IAtom= 3 IXYZ=2 IS=2.
SE2nd: IAtom= 3 IXYZ=3 IS=1.
SE2nd: IAtom= 3 IXYZ=3 IS=2.
SE2nd: IAtom= 4 IXYZ=1 IS=1.
SE2nd: IAtom= 4 IXYZ=1 IS=2.
SE2nd: IAtom= 4 IXYZ=2 IS=1.
SE2nd: IAtom= 4 IXYZ=2 IS=2.
SE2nd: IAtom= 4 IXYZ=3 IS=1.
SE2nd: IAtom= 4 IXYZ=3 IS=2.
SE2nd: IAtom= 5 IXYZ=1 IS=1.
SE2nd: IAtom= 5 IXYZ=1 IS=2.
SE2nd: IAtom= 5 IXYZ=2 IS=1.
SE2nd: IAtom= 5 IXYZ=2 IS=2.
SE2nd: IAtom= 5 IXYZ=3 IS=1.
SE2nd: IAtom= 5 IXYZ=3 IS=2.
SE2nd: IAtom= 6 IXYZ=1 IS=1.
SE2nd: IAtom= 6 IXYZ=1 IS=2.
SE2nd: IAtom= 6 IXYZ=2 IS=1.
SE2nd: IAtom= 6 IXYZ=2 IS=2.
SE2nd: IAtom= 6 IXYZ=3 IS=1.
SE2nd: IAtom= 6 IXYZ=3 IS=2.
SE2nd: IAtom= 7 IXYZ=1 IS=1.
SE2nd: IAtom= 7 IXYZ=1 IS=2.
SE2nd: IAtom= 7 IXYZ=2 IS=1.
SE2nd: IAtom= 7 IXYZ=2 IS=2.
SE2nd: IAtom= 7 IXYZ=3 IS=1.
SE2nd: IAtom= 7 IXYZ=3 IS=2.
SE2nd: IAtom= 8 IXYZ=1 IS=1.
SE2nd: IAtom= 8 IXYZ=1 IS=2.
SE2nd: IAtom= 8 IXYZ=2 IS=1.
SE2nd: IAtom= 8 IXYZ=2 IS=2.
SE2nd: IAtom= 8 IXYZ=3 IS=1.
SE2nd: IAtom= 8 IXYZ=3 IS=2.
SE2nd: IAtom= 9 IXYZ=1 IS=1.
SE2nd: IAtom= 9 IXYZ=1 IS=2.
SE2nd: IAtom= 9 IXYZ=2 IS=1.
SE2nd: IAtom= 9 IXYZ=2 IS=2.
SE2nd: IAtom= 9 IXYZ=3 IS=1.
SE2nd: IAtom= 9 IXYZ=3 IS=2.
SE2nd: IAtom= 10 IXYZ=1 IS=1.
SE2nd: IAtom= 10 IXYZ=1 IS=2.
SE2nd: IAtom= 10 IXYZ=2 IS=1.
SE2nd: IAtom= 10 IXYZ=2 IS=2.
SE2nd: IAtom= 10 IXYZ=3 IS=1.
SE2nd: IAtom= 10 IXYZ=3 IS=2.
SE2nd: IAtom= 11 IXYZ=1 IS=1.
SE2nd: IAtom= 11 IXYZ=1 IS=2.
SE2nd: IAtom= 11 IXYZ=2 IS=1.
SE2nd: IAtom= 11 IXYZ=2 IS=2.
SE2nd: IAtom= 11 IXYZ=3 IS=1.
SE2nd: IAtom= 11 IXYZ=3 IS=2.
SE2nd: IAtom= 12 IXYZ=1 IS=1.
SE2nd: IAtom= 12 IXYZ=1 IS=2.
SE2nd: IAtom= 12 IXYZ=2 IS=1.
SE2nd: IAtom= 12 IXYZ=2 IS=2.
SE2nd: IAtom= 12 IXYZ=3 IS=1.
SE2nd: IAtom= 12 IXYZ=3 IS=2.
SE2nd: IAtom= 13 IXYZ=1 IS=1.
SE2nd: IAtom= 13 IXYZ=1 IS=2.
SE2nd: IAtom= 13 IXYZ=2 IS=1.
SE2nd: IAtom= 13 IXYZ=2 IS=2.
SE2nd: IAtom= 13 IXYZ=3 IS=1.
SE2nd: IAtom= 13 IXYZ=3 IS=2.
SE2nd: IAtom= 14 IXYZ=1 IS=1.
SE2nd: IAtom= 14 IXYZ=1 IS=2.
SE2nd: IAtom= 14 IXYZ=2 IS=1.
SE2nd: IAtom= 14 IXYZ=2 IS=2.
SE2nd: IAtom= 14 IXYZ=3 IS=1.
SE2nd: IAtom= 14 IXYZ=3 IS=2.
SE2nd: IAtom= 15 IXYZ=1 IS=1.
SE2nd: IAtom= 15 IXYZ=1 IS=2.
SE2nd: IAtom= 15 IXYZ=2 IS=1.
SE2nd: IAtom= 15 IXYZ=2 IS=2.
SE2nd: IAtom= 15 IXYZ=3 IS=1.
SE2nd: IAtom= 15 IXYZ=3 IS=2.
Maximum difference in off-diagonal FC elements:
I= 18 J= 2 Difference= 8.9212045241D-05
Max difference between analytic and numerical forces:
I= 14 Difference= 8.8205260480D-05
Energy= 0.022780277440 NIter= 14.
Dipole moment= 0.016141 0.103058 0.000000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Alpha occ. eigenvalues -- -1.44833 -1.22684 -1.15249 -1.00841 -0.85130
Alpha occ. eigenvalues -- -0.80675 -0.63867 -0.58569 -0.58080 -0.53264
Alpha occ. eigenvalues -- -0.51937 -0.50990 -0.47749 -0.46719 -0.43915
Alpha occ. eigenvalues -- -0.43124 -0.35367 -0.34288
Alpha virt. eigenvalues -- 0.01912 0.02225 0.10800 0.14346 0.14926
Alpha virt. eigenvalues -- 0.15019 0.15461 0.15927 0.16701 0.16884
Alpha virt. eigenvalues -- 0.17401 0.17695 0.19097 0.19202 0.20697
Alpha virt. eigenvalues -- 0.20879 0.21287 0.22695
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.126718 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 4.130838 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 4.069716 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 4.130838 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 4.126718 0.000000
6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.134776
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8 9 10 11 12
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.870272 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.869960 0.000000 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.869960 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000 0.870272 0.000000 0.000000
11 H 0.000000 0.000000 0.000000 0.000000 0.870065 0.000000
12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.179183
13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
13 14 15
1 C 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000
3 C 0.000000 0.000000 0.000000
4 C 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000
6 C 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000
9 H 0.000000 0.000000 0.000000
10 H 0.000000 0.000000 0.000000
11 H 0.000000 0.000000 0.000000
12 C 0.000000 0.000000 0.000000
13 H 0.914358 0.000000 0.000000
14 H 0.000000 0.918163 0.000000
15 H 0.000000 0.000000 0.918163
Mulliken atomic charges:
1
1 C -0.126718
2 C -0.130838
3 C -0.069716
4 C -0.130838
5 C -0.126718
6 C -0.134776
7 H 0.129728
8 H 0.130040
9 H 0.130040
10 H 0.129728
11 H 0.129935
12 C -0.179183
13 H 0.085642
14 H 0.081837
15 H 0.081837
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.003010
2 C -0.000798
3 C -0.069716
4 C -0.000798
5 C 0.003010
6 C -0.004841
7 H 0.000000
8 H 0.000000
9 H 0.000000
10 H 0.000000
11 H 0.000000
12 C 0.070132
13 H 0.000000
14 H 0.000000
15 H 0.000000
Sum of Mulliken charges= 0.00000
APT atomic charges:
1
1 C -0.099957
2 C -0.142794
3 C -0.019107
4 C -0.142796
5 C -0.099959
6 C -0.145147
7 H 0.119050
8 H 0.116481
9 H 0.116479
10 H 0.119049
11 H 0.123155
12 C -0.043774
13 H 0.029140
14 H 0.035171
15 H 0.035171
Sum of APT charges= 0.00016
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 C 0.019093
2 C -0.026313
3 C -0.019107
4 C -0.026317
5 C 0.019090
6 C -0.021993
7 H 0.000000
8 H 0.000000
9 H 0.000000
10 H 0.000000
11 H 0.000000
12 C 0.055708
13 H 0.000000
14 H 0.000000
15 H 0.000000
Sum of APT charges= 0.00016
FileIO operation on non-existent file.
FileIO: IOper= 2 IFilNo(1)= -518 Len= 1998 IPos= 0 Q=
96951824
dumping /fiocom/, unit = 1 NFiles = 55 SizExt = 524288 WInBlk = 512
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896000 386048
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Length 100 30 10 100 280006 50
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dumping /fiocom/, unit = 2 NFiles = 49 SizExt = 0 WInBlk = 512
defal = F LstWrd = 1441280 FType=2 FMxFil=10000
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898789 20480
Rd Pntr 453919 448628 640376 645014 453237 435538
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451031 451066
Rd Pntr 21480 458845 459034 43820 43835 434826
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Length 22050 99 170002 15 1892 5
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Number 524 528 532 551 552 562
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453824 453842
Rd Pntr 451102 441465 442131 434846 434831 329358
453824 453842
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18 15
Number 570 575 577 579 580 581
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453857 453911
Rd Pntr 688789 629036 442865 453737 453752 442797
453857 453911
Length 210000 11340 25 15 72 68
54 8
Number 584 585 586 603 605 619
665 670
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45727 43530
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Wr Pntr 453920 458722 46209 458944 441276 46702
49202 49302
Rd Pntr 453920 458722 46209 458944 441276 46702
49202 49302
Length 4802 123 493 90 189 2500
100 280006
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Base 329308
End 329358
End1 329358
Wr Pntr 329308
Rd Pntr 329308
Length 50
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512
defal = T LstWrd = 66048 FType=2 FMxFil=10000
Number 0
Base 20480
End 66048
End1 66048
Wr Pntr 20480
Rd Pntr 20480
Length 45568
Error termination in NtrErr:
NtrErr Called from FileIO.