Log. File1Butadiene
Entering Gaussian System, Link 0=g03
Initial command:
/apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74349/Gau-29751.inp -scrdir=/home/scan-user-1/run/74349/
Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 29752.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision C.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010.
******************************************
Gaussian 09: EM64L-G09RevC.01 23-Sep-2011
12-Mar-2013
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=7000MB
%NoSave
%Chk=chk.chk
%rwf=/tmp/pbs.4014993.cx1b/rwf
---------------------------
# opt am1 geom=connectivity
---------------------------
1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=2,16=1,25=1,41=700000,71=1/1,2,3;
4/35=1/1;
5/5=2,35=1,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3;
4/5=5,16=3,35=1/1;
5/5=2,35=1,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card Required
-------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C -0.68477 -0.87599 0.17775
C -0.31818 -1.44699 1.35084
H 0.26052 -2.34699 1.34997
H -0.60743 -0.99782 2.27792
C -1.51767 0.41934 0.179
C -1.88402 0.98823 1.35319
H -1.80712 0.87018 -0.74721
H -2.46272 1.88823 1.35406
H -1.59458 0.5374 2.2794
H -0.39552 -1.32515 -0.74933
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3552 estimate D2E/DX2 !
! R2 R(1,5) 1.54 estimate D2E/DX2 !
! R3 R(1,10) 1.07 estimate D2E/DX2 !
! R4 R(2,3) 1.07 estimate D2E/DX2 !
! R5 R(2,4) 1.07 estimate D2E/DX2 !
! R6 R(5,6) 1.3552 estimate D2E/DX2 !
! R7 R(5,7) 1.07 estimate D2E/DX2 !
! R8 R(6,8) 1.07 estimate D2E/DX2 !
! R9 R(6,9) 1.07 estimate D2E/DX2 !
! A1 A(2,1,5) 120.0 estimate D2E/DX2 !
! A2 A(2,1,10) 120.0 estimate D2E/DX2 !
! A3 A(5,1,10) 120.0 estimate D2E/DX2 !
! A4 A(1,2,3) 120.0 estimate D2E/DX2 !
! A5 A(1,2,4) 120.0 estimate D2E/DX2 !
! A6 A(3,2,4) 120.0 estimate D2E/DX2 !
! A7 A(1,5,6) 120.0 estimate D2E/DX2 !
! A8 A(1,5,7) 120.0 estimate D2E/DX2 !
! A9 A(6,5,7) 120.0 estimate D2E/DX2 !
! A10 A(5,6,8) 120.0 estimate D2E/DX2 !
! A11 A(5,6,9) 120.0 estimate D2E/DX2 !
! A12 A(8,6,9) 120.0 estimate D2E/DX2 !
! D1 D(5,1,2,3) -180.0 estimate D2E/DX2 !
! D2 D(5,1,2,4) 0.0 estimate D2E/DX2 !
! D3 D(10,1,2,3) 0.0 estimate D2E/DX2 !
! D4 D(10,1,2,4) 180.0 estimate D2E/DX2 !
! D5 D(2,1,5,6) 0.0001 estimate D2E/DX2 !
! D6 D(2,1,5,7) -179.9998 estimate D2E/DX2 !
! D7 D(10,1,5,6) -179.9999 estimate D2E/DX2 !
! D8 D(10,1,5,7) 0.0002 estimate D2E/DX2 !
! D9 D(1,5,6,8) -180.0 estimate D2E/DX2 !
! D10 D(1,5,6,9) 0.0001 estimate D2E/DX2 !
! D11 D(7,5,6,8) -0.0001 estimate D2E/DX2 !
! D12 D(7,5,6,9) 180.0 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 43 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.684771 -0.875987 0.177754
2 6 0 -0.318178 -1.446990 1.350840
3 1 0 0.260524 -2.346992 1.349971
4 1 0 -0.607434 -0.997823 2.277922
5 6 0 -1.517668 0.419343 0.179005
6 6 0 -1.884023 0.988232 1.353192
7 1 0 -1.807115 0.870177 -0.747207
8 1 0 -2.462725 1.888234 1.354061
9 1 0 -1.594576 0.537398 2.279405
10 1 0 -0.395515 -1.325154 -0.749328
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.355200 0.000000
3 H 2.105120 1.070000 0.000000
4 H 2.105120 1.070000 1.853294 0.000000
5 C 1.540000 2.509019 3.490808 2.691159 0.000000
6 C 2.509019 2.895200 3.965200 2.535590 1.355200
7 H 2.272510 3.462370 4.361590 3.752342 1.070000
8 H 3.490808 3.965200 5.035200 3.553160 2.105120
9 H 2.691159 2.535590 3.553160 1.825200 2.105120
10 H 1.070000 2.105120 2.425200 3.052261 2.272510
6 7 8 9 10
6 C 0.000000
7 H 2.105120 0.000000
8 H 1.070000 2.425200 0.000000
9 H 1.070000 3.052261 1.853294 0.000000
10 H 3.462370 2.610000 4.361590 3.752342 0.000000
Stoichiometry C4H6
Framework group C1[X(C4H6)]
Deg. of freedom 24
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.770000 0.625940 0.000000
2 6 0 1.447600 -0.547698 0.000000
3 1 0 2.517600 -0.547698 0.000000
4 1 0 0.912600 -1.474345 -0.000001
5 6 0 -0.770000 0.625940 0.000000
6 6 0 -1.447600 -0.547698 0.000000
7 1 0 -1.305000 1.552587 -0.000002
8 1 0 -2.517600 -0.547698 -0.000001
9 1 0 -0.912600 -1.474345 0.000002
10 1 0 1.305000 1.552587 0.000001
---------------------------------------------------------------------
Rotational constants (GHZ): 19.1204519 6.1325016 4.6432668
Standard basis: VSTO-6G (5D, 7F)
There are 22 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
22 basis functions, 132 primitive gaussians, 22 cartesian basis functions
11 alpha electrons 11 beta electrons
nuclear repulsion energy 70.1021268523 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 22 RedAO= F NBF= 22
NBsUse= 22 1.00D-04 NBFU= 22
Simple Huckel Guess.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=879868.
SCF Done: E(RAM1) = 0.635356560206E-01 A.U. after 11 cycles
Convg = 0.3280D-08 -V/T = 1.0047
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -1.31388 -1.12239 -0.87859 -0.71345 -0.62594
Alpha occ. eigenvalues -- -0.54526 -0.51585 -0.45695 -0.44344 -0.42844
Alpha occ. eigenvalues -- -0.34550
Alpha virt. eigenvalues -- 0.01875 0.07538 0.13920 0.15423 0.16409
Alpha virt. eigenvalues -- 0.17266 0.18747 0.19458 0.20378 0.20880
Alpha virt. eigenvalues -- 0.21778
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.138881 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 4.218153 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.885508 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.884894 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 4.138881 0.000000
6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.218153
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
7 8 9 10
1 C 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000
6 C 0.000000 0.000000 0.000000 0.000000
7 H 0.872564 0.000000 0.000000 0.000000
8 H 0.000000 0.885508 0.000000 0.000000
9 H 0.000000 0.000000 0.884894 0.000000
10 H 0.000000 0.000000 0.000000 0.872564
Mulliken atomic charges:
1
1 C -0.138881
2 C -0.218153
3 H 0.114492
4 H 0.115106
5 C -0.138881
6 C -0.218153
7 H 0.127436
8 H 0.114492
9 H 0.115106
10 H 0.127436
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.011444
2 C 0.011444
5 C -0.011444
6 C 0.011444
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0038 Z= 0.0000 Tot= 0.0038
N-N= 7.010212685231D+01 E-N=-1.119049543389D+02 KE=-1.339283483619D+01
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.030841269 0.047935315 0.039671401
2 6 -0.012762856 0.019882704 -0.045316680
3 1 0.010338448 -0.016081987 0.004660322
4 1 -0.000006175 -0.000005925 0.020854209
5 6 0.030849233 -0.048006733 0.039578743
6 6 0.012753740 -0.019800994 -0.045355003
7 1 -0.000835527 0.001314169 -0.019818026
8 1 -0.010337533 0.016073541 0.004691377
9 1 0.000010420 -0.000031626 0.020854185
10 1 0.000831518 -0.001278466 -0.019820528
-------------------------------------------------------------------
Cartesian Forces: Max 0.048006733 RMS 0.024016552
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.059981212 RMS 0.016348076
Search for a local minimum.
Step number 1 out of a maximum of 43
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Second derivative matrix not updated -- first step.
ITU= 0
Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681
Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000
Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.37230 0.53930 0.53930
RFO step: Lambda=-2.86228075D-02 EMin= 2.36824152D-03
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.949
Iteration 1 RMS(Cart)= 0.12637617 RMS(Int)= 0.00625365
Iteration 2 RMS(Cart)= 0.00876064 RMS(Int)= 0.00003017
Iteration 3 RMS(Cart)= 0.00004869 RMS(Int)= 0.00000001
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854
R2 2.91018 -0.05998 0.00000 -0.18144 -0.18144 2.72874
R3 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447
R4 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726
R5 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479
R6 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854
R7 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447
R8 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726
R9 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479
A1 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520
A2 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262
A3 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537
A4 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079
A5 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918
A6 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321
A7 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520
A8 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537
A9 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262
A10 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079
A11 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918
A12 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321
D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.059981 0.000450 NO
RMS Force 0.016348 0.000300 NO
Maximum Displacement 0.282211 0.001800 NO
RMS Displacement 0.130858 0.001200 NO
Predicted change in Energy=-1.556256D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.710728 -0.835666 0.241680
2 6 0 -0.293445 -1.485443 1.334395
3 1 0 0.295564 -2.401398 1.230390
4 1 0 -0.511444 -1.147163 2.350219
5 6 0 -1.491699 0.378906 0.242853
6 6 0 -1.908759 1.026715 1.336821
7 1 0 -1.740563 0.766674 -0.747699
8 1 0 -2.497789 1.942856 1.234586
9 1 0 -1.690552 0.686607 2.351990
10 1 0 -0.462067 -1.221651 -0.749619
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.338043 0.000000
3 H 2.107532 1.093949 0.000000
4 H 2.140719 1.092637 1.865043 0.000000
5 C 1.443988 2.470440 3.449585 2.780427 0.000000
6 C 2.470440 2.986667 4.077049 2.775826 1.338043
7 H 2.146375 3.391356 4.253861 3.843254 1.092470
8 H 3.449585 4.077049 5.164822 3.839065 2.107532
9 H 2.780427 2.775826 3.839065 2.180140 2.140719
10 H 1.092470 2.107400 2.426159 3.101126 2.146375
6 7 8 9 10
6 C 0.000000
7 H 2.107400 0.000000
8 H 1.093949 2.426159 0.000000
9 H 1.092637 3.101126 1.865043 0.000000
10 H 3.391356 2.363893 4.253861 3.843254 0.000000
Stoichiometry C4H6
Framework group C1[X(C4H6)]
Deg. of freedom 24
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.721994 0.577879 0.000000
2 6 0 1.493334 -0.515463 0.000000
3 1 0 2.582411 -0.412343 0.000000
4 1 0 1.090070 -1.530960 -0.000002
5 6 0 -0.721994 0.577879 0.000000
6 6 0 -1.493334 -0.515463 0.000000
7 1 0 -1.181947 1.568805 -0.000002
8 1 0 -2.582411 -0.412343 0.000000
9 1 0 -1.090070 -1.530960 0.000002
10 1 0 1.181947 1.568805 0.000002
---------------------------------------------------------------------
Rotational constants (GHZ): 20.7044803 5.9677711 4.6325148
Standard basis: VSTO-6G (5D, 7F)
There are 22 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
22 basis functions, 132 primitive gaussians, 22 cartesian basis functions
11 alpha electrons 11 beta electrons
nuclear repulsion energy 70.1509403537 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 22 RedAO= F NBF= 22
NBsUse= 22 1.00D-04 NBFU= 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=879868.
SCF Done: E(RAM1) = 0.493878244225E-01 A.U. after 11 cycles
Convg = 0.2071D-08 -V/T = 1.0037
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000665267 -0.001041696 0.009513473
2 6 -0.000978148 0.001527092 -0.007898997
3 1 0.001822620 -0.002837096 0.003405042
4 1 0.000338428 -0.000528391 0.002799606
5 6 -0.000663372 0.001024539 0.009515470
6 6 0.000976576 -0.001512844 -0.007901935
7 1 -0.001984406 0.003091979 -0.007818918
8 1 -0.001821937 0.002830953 0.003410516
9 1 -0.000337857 0.000523349 0.002800621
10 1 0.001982829 -0.003077885 -0.007824877
-------------------------------------------------------------------
Cartesian Forces: Max 0.009515470 RMS 0.004191638
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.008639014 RMS 0.003002065
Search for a local minimum.
Step number 2 out of a maximum of 43
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2
DE= -1.41D-02 DEPred=-1.56D-02 R= 9.09D-01
SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
Trust test= 9.09D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
ITU= 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00237 0.01514 0.01514 0.02681 0.02681
Eigenvalues --- 0.02681 0.02681 0.15409 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.16544 0.22000 0.22023
Eigenvalues --- 0.33248 0.35067 0.37230 0.37230 0.37230
Eigenvalues --- 0.37230 0.38494 0.53930 0.54305
RFO step: Lambda=-1.09518332D-03 EMin= 2.36824152D-03
Quartic linear search produced a step of 0.02570.
Iteration 1 RMS(Cart)= 0.01992405 RMS(Int)= 0.00008432
Iteration 2 RMS(Cart)= 0.00010118 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711
R2 2.72874 0.00708 -0.00466 0.02370 0.01903 2.74778
R3 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972
R4 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722
R5 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283
R6 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711
R7 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972
R8 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722
R9 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283
A1 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635
A2 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821
A3 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862
A4 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616
A5 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880
A6 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823
A7 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635
A8 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862
A9 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821
A10 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616
A11 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880
A12 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823
D1 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
Item Value Threshold Converged?
Maximum Force 0.008639 0.000450 NO
RMS Force 0.003002 0.000300 NO
Maximum Displacement 0.041606 0.001800 NO
RMS Displacement 0.019877 0.001200 NO
Predicted change in Energy=-5.610423D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.708005 -0.839906 0.245629
2 6 0 -0.284391 -1.499519 1.329051
3 1 0 0.308193 -2.421045 1.240103
4 1 0 -0.497288 -1.169180 2.353127
5 6 0 -1.494422 0.383139 0.246811
6 6 0 -1.917814 1.040801 1.331504
7 1 0 -1.742665 0.769952 -0.758981
8 1 0 -2.510415 1.962486 1.244337
9 1 0 -1.704707 0.708619 2.354941
10 1 0 -0.459967 -1.224908 -0.760907
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.337289 0.000000
3 H 2.126414 1.099217 0.000000
4 H 2.143448 1.096897 1.858706 0.000000
5 C 1.454060 2.485925 3.478433 2.800096 0.000000
6 C 2.485925 3.020150 4.116776 2.818798 1.337289
7 H 2.161344 3.411296 4.287753 3.872520 1.105833
8 H 3.478433 4.116776 5.211518 3.884511 2.126414
9 H 2.800096 2.818798 3.884511 2.232485 2.143448
10 H 1.105833 2.115222 2.454558 3.114757 2.161344
6 7 8 9 10
6 C 0.000000
7 H 2.115222 0.000000
8 H 1.099217 2.454558 0.000000
9 H 1.096897 3.114757 1.858706 0.000000
10 H 3.411296 2.371664 4.287753 3.872520 0.000000
Stoichiometry C4H6
Framework group C1[X(C4H6)]
Deg. of freedom 24
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.727030 0.573466 0.000000
2 6 0 1.510075 -0.510591 0.000000
3 1 0 2.605759 -0.422534 0.000001
4 1 0 1.116243 -1.534348 -0.000002
5 6 0 -0.727030 0.573466 -0.000001
6 6 0 -1.510075 -0.510591 0.000000
7 1 0 -1.185832 1.579631 -0.000002
8 1 0 -2.605759 -0.422534 0.000000
9 1 0 -1.116243 -1.534348 0.000002
10 1 0 1.185832 1.579631 0.000002
---------------------------------------------------------------------
Rotational constants (GHZ): 20.8198343 5.8462013 4.5644934
Standard basis: VSTO-6G (5D, 7F)
There are 22 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
22 basis functions, 132 primitive gaussians, 22 cartesian basis functions
11 alpha electrons 11 beta electrons
nuclear repulsion energy 69.9308057982 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 22 RedAO= F NBF= 22
NBsUse= 22 1.00D-04 NBFU= 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=879868.
SCF Done: E(RAM1) = 0.488720673951E-01 A.U. after 9 cycles
Convg = 0.6852D-08 -V/T = 1.0036
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.001501036 0.002332788 0.002214370
2 6 -0.000933220 0.001454284 -0.003934498
3 1 -0.000505619 0.000785493 0.001136799
4 1 0.000207052 -0.000322161 0.000198356
5 6 0.001501523 -0.002336748 0.002209860
6 6 0.000932392 -0.001447213 -0.003937300
7 1 0.000290054 -0.000451411 0.000388642
8 1 0.000505852 -0.000787538 0.001135280
9 1 -0.000207007 0.000321806 0.000198978
10 1 -0.000289991 0.000450700 0.000389513
-------------------------------------------------------------------
Cartesian Forces: Max 0.003937300 RMS 0.001502320
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.005589078 RMS 0.001427871
Search for a local minimum.
Step number 3 out of a maximum of 43
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- RFO/linear search
Update second derivatives using D2CorX and points 1 2 3
DE= -5.16D-04 DEPred=-5.61D-04 R= 9.19D-01
SS= 1.41D+00 RLast= 6.99D-02 DXNew= 8.4853D-01 2.0963D-01
Trust test= 9.19D-01 RLast= 6.99D-02 DXMaxT set to 5.05D-01
ITU= 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00237 0.01515 0.01515 0.02681 0.02681
Eigenvalues --- 0.02681 0.02681 0.11517 0.16000 0.16000
Eigenvalues --- 0.16000 0.16023 0.16524 0.22000 0.24217
Eigenvalues --- 0.31171 0.36992 0.37230 0.37230 0.37230
Eigenvalues --- 0.37825 0.42626 0.53930 0.61155
RFO step: Lambda=-1.84522839D-04 EMin= 2.36824152D-03
Quartic linear search produced a step of -0.06278.
Iteration 1 RMS(Cart)= 0.01199575 RMS(Int)= 0.00006181
Iteration 2 RMS(Cart)= 0.00005999 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071
R2 2.74778 -0.00559 -0.00119 -0.01345 -0.01464 2.73313
R3 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303
R4 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638
R5 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441
R6 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071
R7 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303
R8 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638
R9 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441
A1 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288
A2 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197
A3 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833
A4 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816
A5 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754
A6 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748
A7 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288
A8 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833
A9 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197
A10 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816
A11 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754
A12 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748
D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.005589 0.000450 NO
RMS Force 0.001428 0.000300 NO
Maximum Displacement 0.026737 0.001800 NO
RMS Displacement 0.012013 0.001200 NO
Predicted change in Energy=-9.505946D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.710100 -0.836645 0.242824
2 6 0 -0.289590 -1.491431 1.326207
3 1 0 0.303420 -2.413634 1.254252
4 1 0 -0.505266 -1.156770 2.349194
5 6 0 -1.492327 0.379883 0.243998
6 6 0 -1.912615 1.032718 1.328645
7 1 0 -1.740807 0.767065 -0.763519
8 1 0 -2.505641 1.955049 1.258471
9 1 0 -1.696730 0.696216 2.350984
10 1 0 -0.461827 -1.222013 -0.765440
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.333902 0.000000
3 H 2.130049 1.098771 0.000000
4 H 2.140382 1.097733 1.852723 0.000000
5 C 1.446313 2.473776 3.471176 2.787013 0.000000
6 C 2.473776 3.000924 4.098011 2.795713 1.333902
7 H 2.155682 3.402028 4.285687 3.862213 1.107585
8 H 3.471176 4.098011 5.193866 3.856759 2.130049
9 H 2.787013 2.795713 3.856759 2.202985 2.140382
10 H 1.107585 2.115949 2.466723 3.115621 2.155682
6 7 8 9 10
6 C 0.000000
7 H 2.115949 0.000000
8 H 1.098771 2.466723 0.000000
9 H 1.097733 3.115621 1.852723 0.000000
10 H 3.402028 2.364788 4.285687 3.862213 0.000000
Stoichiometry C4H6
Framework group C1[X(C4H6)]
Deg. of freedom 24
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.723156 0.574389 0.000001
2 6 0 1.500462 -0.509627 0.000000
3 1 0 2.596933 -0.438562 0.000000
4 1 0 1.101493 -1.532290 -0.000002
5 6 0 -0.723156 0.574389 0.000000
6 6 0 -1.500462 -0.509627 0.000000
7 1 0 -1.182394 1.582280 -0.000002
8 1 0 -2.596933 -0.438562 -0.000001
9 1 0 -1.101493 -1.532290 0.000002
10 1 0 1.182394 1.582280 0.000002
---------------------------------------------------------------------
Rotational constants (GHZ): 20.7914517 5.9149183 4.6048841
Standard basis: VSTO-6G (5D, 7F)
There are 22 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
22 basis functions, 132 primitive gaussians, 22 cartesian basis functions
11 alpha electrons 11 beta electrons
nuclear repulsion energy 70.0372546797 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 22 RedAO= F NBF= 22
NBsUse= 22 1.00D-04 NBFU= 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=879868.
SCF Done: E(RAM1) = 0.488204752219E-01 A.U. after 9 cycles
Convg = 0.4828D-08 -V/T = 1.0036
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.001311712 -0.002037908 -0.002815137
2 6 0.000998679 -0.001554123 0.001295799
3 1 -0.000383227 0.000595908 0.000132539
4 1 0.000136647 -0.000212570 0.000078861
5 6 -0.001312313 0.002042956 -0.002811195
6 6 -0.000998413 0.001551788 0.001298799
7 1 0.000225449 -0.000351562 0.001304499
8 1 0.000383263 -0.000596140 0.000131388
9 1 -0.000136630 0.000212429 0.000079271
10 1 -0.000225168 0.000349223 0.001305176
-------------------------------------------------------------------
Cartesian Forces: Max 0.002815137 RMS 0.001193207
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.003399587 RMS 0.000886321
Search for a local minimum.
Step number 4 out of a maximum of 43
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Update second derivatives using D2CorX and points 1 2 3 4
DE= -5.16D-05 DEPred=-9.51D-05 R= 5.43D-01
SS= 1.41D+00 RLast= 3.00D-02 DXNew= 8.4853D-01 8.9976D-02
Trust test= 5.43D-01 RLast= 3.00D-02 DXMaxT set to 5.05D-01
ITU= 1 1 1 0
Use linear search instead of GDIIS.
Eigenvalues --- 0.00237 0.01518 0.01518 0.02681 0.02681
Eigenvalues --- 0.02681 0.02681 0.10209 0.16000 0.16000
Eigenvalues --- 0.16000 0.16115 0.16495 0.22000 0.23309
Eigenvalues --- 0.36373 0.37230 0.37230 0.37230 0.37354
Eigenvalues --- 0.40396 0.42630 0.53930 0.75446
RFO step: Lambda=-1.57721685D-05 EMin= 2.36824152D-03
Quartic linear search produced a step of -0.31328.
Iteration 1 RMS(Cart)= 0.00360077 RMS(Int)= 0.00000195
Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000000
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284
R2 2.73313 0.00340 0.00459 0.00105 0.00564 2.73877
R3 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958
R4 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459
R5 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413
R6 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284
R7 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958
R8 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459
R9 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413
A1 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396
A2 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096
A3 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827
A4 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744
A5 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892
A6 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682
A7 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396
A8 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827
A9 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096
A10 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744
A11 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892
A12 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
Item Value Threshold Converged?
Maximum Force 0.003400 0.000450 NO
RMS Force 0.000886 0.000300 NO
Maximum Displacement 0.009342 0.001800 NO
RMS Displacement 0.003601 0.001200 NO
Predicted change in Energy=-2.167325D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.709293 -0.837899 0.242660
2 6 0 -0.287798 -1.494219 1.326123
3 1 0 0.304632 -2.415517 1.252268
4 1 0 -0.502088 -1.161713 2.349942
5 6 0 -1.493134 0.381137 0.243837
6 6 0 -1.914408 1.035506 1.328566
7 1 0 -1.741172 0.767632 -0.762046
8 1 0 -2.506853 1.956936 1.256491
9 1 0 -1.699908 0.701158 2.351741
10 1 0 -0.461461 -1.222583 -0.763968
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.335031 0.000000
3 H 2.129844 1.097825 0.000000
4 H 2.142062 1.097581 1.851407 0.000000
5 C 1.449296 2.478132 3.474216 2.792533 0.000000
6 C 2.478132 3.007552 4.103598 2.804572 1.335031
7 H 2.156835 3.404220 4.286632 3.865510 1.105758
8 H 3.474216 4.103598 5.198347 3.865318 2.129844
9 H 2.792533 2.804572 3.865318 2.214738 2.142062
10 H 1.105758 2.114811 2.464792 3.114770 2.156835
6 7 8 9 10
6 C 0.000000
7 H 2.114811 0.000000
8 H 1.097825 2.464792 0.000000
9 H 1.097581 3.114770 1.851407 0.000000
10 H 3.404220 2.366140 4.286632 3.865510 0.000000
Stoichiometry C4H6
Framework group C1[X(C4H6)]
Deg. of freedom 24
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.724648 0.574470 0.000000
2 6 0 1.503776 -0.509627 0.000000
3 1 0 2.599173 -0.436662 0.000000
4 1 0 1.107369 -1.533124 -0.000002
5 6 0 -0.724648 0.574470 0.000000
6 6 0 -1.503776 -0.509627 0.000000
7 1 0 -1.183070 1.580726 -0.000002
8 1 0 -2.599173 -0.436662 0.000000
9 1 0 -1.107369 -1.533124 0.000002
10 1 0 1.183070 1.580726 0.000002
---------------------------------------------------------------------
Rotational constants (GHZ): 20.7964930 5.8912254 4.5907569
Standard basis: VSTO-6G (5D, 7F)
There are 22 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
22 basis functions, 132 primitive gaussians, 22 cartesian basis functions
11 alpha electrons 11 beta electrons
nuclear repulsion energy 70.0038918242 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 22 RedAO= F NBF= 22
NBsUse= 22 1.00D-04 NBFU= 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=879868.
SCF Done: E(RAM1) = 0.487977118987E-01 A.U. after 8 cycles
Convg = 0.7912D-08 -V/T = 1.0036
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000121495 -0.000188675 -0.000344528
2 6 -0.000000753 0.000001176 -0.000013931
3 1 -0.000039199 0.000060928 0.000042457
4 1 0.000013070 -0.000020363 0.000044393
5 6 -0.000121554 0.000189302 -0.000344163
6 6 0.000000757 -0.000001147 -0.000013933
7 1 0.000061191 -0.000095377 0.000271374
8 1 0.000039200 -0.000061009 0.000042339
9 1 -0.000013064 0.000020281 0.000044433
10 1 -0.000061143 0.000094883 0.000271558
-------------------------------------------------------------------
Cartesian Forces: Max 0.000344528 RMS 0.000133003
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000293926 RMS 0.000089330
Search for a local minimum.
Step number 5 out of a maximum of 43
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4 5
DE= -2.28D-05 DEPred=-2.17D-05 R= 1.05D+00
SS= 1.41D+00 RLast= 9.02D-03 DXNew= 8.4853D-01 2.7057D-02
Trust test= 1.05D+00 RLast= 9.02D-03 DXMaxT set to 5.05D-01
ITU= 1 1 1 1 0
Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681
Eigenvalues --- 0.02681 0.02681 0.10115 0.16000 0.16000
Eigenvalues --- 0.16000 0.16060 0.16650 0.22000 0.24622
Eigenvalues --- 0.35882 0.36929 0.37230 0.37230 0.37230
Eigenvalues --- 0.37566 0.43031 0.53930 0.76858
En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4
RFO step: Lambda=-4.95894609D-07.
DidBck=F Rises=F RFO-DIIS coefs: 1.05935 -0.05935
Iteration 1 RMS(Cart)= 0.00088900 RMS(Int)= 0.00000029
Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292
R2 2.73877 0.00006 0.00033 -0.00002 0.00032 2.73909
R3 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870
R4 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433
R5 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424
R6 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292
R7 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870
R8 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433
R9 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424
A1 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327
A2 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124
A3 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867
A4 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771
A5 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914
A6 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633
A7 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327
A8 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867
A9 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124
A10 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771
A11 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914
A12 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633
D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
Item Value Threshold Converged?
Maximum Force 0.000294 0.000450 YES
RMS Force 0.000089 0.000300 YES
Maximum Displacement 0.001840 0.001800 NO
RMS Displacement 0.000889 0.001200 YES
Predicted change in Energy=-4.807173D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.709248 -0.837969 0.242016
2 6 0 -0.288140 -1.493687 1.326044
3 1 0 0.304255 -2.414932 1.253242
4 1 0 -0.502697 -1.160768 2.349733
5 6 0 -1.493180 0.381209 0.243193
6 6 0 -1.914066 1.034974 1.328486
7 1 0 -1.741330 0.767875 -0.762085
8 1 0 -2.506476 1.956348 1.257464
9 1 0 -1.699299 0.700214 2.351530
10 1 0 -0.461303 -1.222826 -0.764008
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.335071 0.000000
3 H 2.129925 1.097690 0.000000
4 H 2.142274 1.097638 1.851051 0.000000
5 C 1.449464 2.477886 3.474100 2.792179 0.000000
6 C 2.477886 3.006288 4.102251 2.802890 1.335071
7 H 2.156884 3.403925 4.286750 3.864879 1.105294
8 H 3.474100 4.102251 5.196953 3.863237 2.129925
9 H 2.792179 2.802890 3.863237 2.212491 2.142274
10 H 1.105294 2.114632 2.465054 3.114634 2.156884
6 7 8 9 10
6 C 0.000000
7 H 2.114632 0.000000
8 H 1.097690 2.465054 0.000000
9 H 1.097638 3.114634 1.851051 0.000000
10 H 3.403925 2.366720 4.286750 3.864879 0.000000
Stoichiometry C4H6
Framework group C1[X(C4H6)]
Deg. of freedom 24
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.724732 0.574873 0.000001
2 6 0 1.503144 -0.509788 -0.000001
3 1 0 2.598476 -0.437876 0.000000
4 1 0 1.106245 -1.533155 -0.000003
5 6 0 -0.724732 0.574873 -0.000001
6 6 0 -1.503144 -0.509788 0.000001
7 1 0 -1.183360 1.580524 -0.000003
8 1 0 -2.598476 -0.437876 -0.000001
9 1 0 -1.106245 -1.533155 0.000003
10 1 0 1.183360 1.580524 0.000003
---------------------------------------------------------------------
Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254
Standard basis: VSTO-6G (5D, 7F)
There are 22 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Regular integral format.
Two-electron integral symmetry is turned off.
22 basis functions, 132 primitive gaussians, 22 cartesian basis functions
11 alpha electrons 11 beta electrons
nuclear repulsion energy 70.0073641347 Hartrees.
Do NDO integrals.
One-electron integrals computed using PRISM.
NBasis= 22 RedAO= F NBF= 22
NBsUse= 22 1.00D-04 NBFU= 22
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Overlap will be assumed to be unity.
Keep J ints in memory in canonical form, NReq=879868.
SCF Done: E(RAM1) = 0.487971853442E-01 A.U. after 8 cycles
Convg = 0.2805D-08 -V/T = 1.0036
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000016737 -0.000026034 -0.000025313
2 6 -0.000025307 0.000039351 0.000006937
3 1 0.000010623 -0.000016515 0.000001336
4 1 0.000003858 -0.000005996 0.000002003
5 6 -0.000016764 0.000026065 -0.000025263
6 6 0.000025299 -0.000039370 0.000006862
7 1 0.000004384 -0.000006812 0.000015021
8 1 -0.000010612 0.000016520 0.000001368
9 1 -0.000003852 0.000005996 0.000002015
10 1 -0.000004367 0.000006795 0.000015035
-------------------------------------------------------------------
Cartesian Forces: Max 0.000039370 RMS 0.000017453
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Internal Forces: Max 0.000030096 RMS 0.000011462
Search for a local minimum.
Step number 6 out of a maximum of 43
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Mixed Optimization -- En-DIIS/RFO-DIIS
Swaping is turned off.
Update second derivatives using D2CorX and points 1 2 3 4 5
6
DE= -5.27D-07 DEPred=-4.81D-07 R= 1.10D+00
Trust test= 1.10D+00 RLast= 1.99D-03 DXMaxT set to 5.05D-01
ITU= 0 1 1 1 1 0
Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681
Eigenvalues --- 0.02681 0.02681 0.10174 0.15818 0.16000
Eigenvalues --- 0.16000 0.16000 0.16365 0.22000 0.22678
Eigenvalues --- 0.35749 0.37195 0.37230 0.37230 0.37230
Eigenvalues --- 0.39121 0.43319 0.53930 0.76611
En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4
RFO step: Lambda=-8.99377220D-09.
DidBck=F Rises=F RFO-DIIS coefs: 1.12486 -0.13201 0.00715
Iteration 1 RMS(Cart)= 0.00016183 RMS(Int)= 0.00000001
Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000
Variable Old X -DE/DX Delta X Delta X Delta X New X
(DIIS) (GDIIS) (Total)
R1 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292
R2 2.73909 0.00000 0.00000 0.00004 0.00004 2.73913
R3 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863
R4 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438
R5 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424
R6 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292
R7 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863
R8 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438
R9 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424
A1 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313
A2 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132
A3 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873
A4 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771
A5 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921
A6 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626
A7 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313
A8 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873
A9 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132
A10 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771
A11 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921
A12 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626
D1 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159
D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159
Item Value Threshold Converged?
Maximum Force 0.000030 0.000450 YES
RMS Force 0.000011 0.000300 YES
Maximum Displacement 0.000342 0.001800 YES
RMS Displacement 0.000162 0.001200 YES
Predicted change in Energy=-9.691128D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3351 -DE/DX = 0.0 !
! R2 R(1,5) 1.4495 -DE/DX = 0.0 !
! R3 R(1,10) 1.1053 -DE/DX = 0.0 !
! R4 R(2,3) 1.0977 -DE/DX = 0.0 !
! R5 R(2,4) 1.0976 -DE/DX = 0.0 !
! R6 R(5,6) 1.3351 -DE/DX = 0.0 !
! R7 R(5,7) 1.1053 -DE/DX = 0.0 !
! R8 R(6,8) 1.0977 -DE/DX = 0.0 !
! R9 R(6,9) 1.0976 -DE/DX = 0.0 !
! A1 A(2,1,5) 125.6653 -DE/DX = 0.0 !
! A2 A(2,1,10) 119.8193 -DE/DX = 0.0 !
! A3 A(5,1,10) 114.5154 -DE/DX = 0.0 !
! A4 A(1,2,3) 121.909 -DE/DX = 0.0 !
! A5 A(1,2,4) 123.1366 -DE/DX = 0.0 !
! A6 A(3,2,4) 114.9544 -DE/DX = 0.0 !
! A7 A(1,5,6) 125.6653 -DE/DX = 0.0 !
! A8 A(1,5,7) 114.5154 -DE/DX = 0.0 !
! A9 A(6,5,7) 119.8193 -DE/DX = 0.0 !
! A10 A(5,6,8) 121.909 -DE/DX = 0.0 !
! A11 A(5,6,9) 123.1366 -DE/DX = 0.0 !
! A12 A(8,6,9) 114.9544 -DE/DX = 0.0 !
! D1 D(5,1,2,3) -180.0 -DE/DX = 0.0 !
! D2 D(5,1,2,4) 0.0 -DE/DX = 0.0 !
! D3 D(10,1,2,3) 0.0 -DE/DX = 0.0 !
! D4 D(10,1,2,4) 180.0 -DE/DX = 0.0 !
! D5 D(2,1,5,6) 0.0002 -DE/DX = 0.0 !
! D6 D(2,1,5,7) -179.9998 -DE/DX = 0.0 !
! D7 D(10,1,5,6) -179.9998 -DE/DX = 0.0 !
! D8 D(10,1,5,7) 0.0002 -DE/DX = 0.0 !
! D9 D(1,5,6,8) 180.0 -DE/DX = 0.0 !
! D10 D(1,5,6,9) 0.0 -DE/DX = 0.0 !
! D11 D(7,5,6,8) 0.0 -DE/DX = 0.0 !
! D12 D(7,5,6,9) -180.0 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.709248 -0.837969 0.242016
2 6 0 -0.288140 -1.493687 1.326044
3 1 0 0.304255 -2.414932 1.253242
4 1 0 -0.502697 -1.160768 2.349733
5 6 0 -1.493180 0.381209 0.243193
6 6 0 -1.914066 1.034974 1.328486
7 1 0 -1.741330 0.767875 -0.762085
8 1 0 -2.506476 1.956348 1.257464
9 1 0 -1.699299 0.700214 2.351530
10 1 0 -0.461303 -1.222826 -0.764008
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.335071 0.000000
3 H 2.129925 1.097690 0.000000
4 H 2.142274 1.097638 1.851051 0.000000
5 C 1.449464 2.477886 3.474100 2.792179 0.000000
6 C 2.477886 3.006288 4.102251 2.802890 1.335071
7 H 2.156884 3.403925 4.286750 3.864879 1.105294
8 H 3.474100 4.102251 5.196953 3.863237 2.129925
9 H 2.792179 2.802890 3.863237 2.212491 2.142274
10 H 1.105294 2.114632 2.465054 3.114634 2.156884
6 7 8 9 10
6 C 0.000000
7 H 2.114632 0.000000
8 H 1.097690 2.465054 0.000000
9 H 1.097638 3.114634 1.851051 0.000000
10 H 3.403925 2.366720 4.286750 3.864879 0.000000
Stoichiometry C4H6
Framework group C1[X(C4H6)]
Deg. of freedom 24
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.724732 0.574873 0.000001
2 6 0 1.503144 -0.509788 -0.000001
3 1 0 2.598476 -0.437876 0.000000
4 1 0 1.106245 -1.533155 -0.000003
5 6 0 -0.724732 0.574873 -0.000001
6 6 0 -1.503144 -0.509788 0.000001
7 1 0 -1.183360 1.580524 -0.000003
8 1 0 -2.598476 -0.437876 -0.000001
9 1 0 -1.106245 -1.533155 0.000003
10 1 0 1.183360 1.580524 0.000003
---------------------------------------------------------------------
Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -1.32733 -1.12531 -0.88834 -0.70104 -0.61967
Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44831 -0.44171 -0.43756
Alpha occ. eigenvalues -- -0.34381
Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14520 0.15733
Alpha virt. eigenvalues -- 0.16931 0.18711 0.18932 0.20812 0.21075
Alpha virt. eigenvalues -- 0.21980
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.136325 0.000000 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 4.207979 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.887322 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.888025 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000 4.136325 0.000000
6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.207979
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
7 8 9 10
1 C 0.000000 0.000000 0.000000 0.000000
2 C 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000
5 C 0.000000 0.000000 0.000000 0.000000
6 C 0.000000 0.000000 0.000000 0.000000
7 H 0.880349 0.000000 0.000000 0.000000
8 H 0.000000 0.887322 0.000000 0.000000
9 H 0.000000 0.000000 0.888025 0.000000
10 H 0.000000 0.000000 0.000000 0.880349
Mulliken atomic charges:
1
1 C -0.136325
2 C -0.207979
3 H 0.112678
4 H 0.111975
5 C -0.136325
6 C -0.207979
7 H 0.119651
8 H 0.112678
9 H 0.111975
10 H 0.119651
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.016674
2 C 0.016674
5 C -0.016674
6 C 0.016674
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= -0.0414 Z= 0.0000 Tot= 0.0414
N-N= 7.000736413471D+01 E-N=-1.117213006934D+02 KE=-1.339903652526D+01
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IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934 Job cpu time: 0 days 0 hours 0 minutes 14.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 12 14:06:42 2013.