Entering Gaussian System, Link 0=/apps/gaussian/g03_e01/g03/g03.bin
Initial command:
/apps/gaussian/g03_e01/g03/l1.exe /tmp/pbs.2374971.cx1/Gau-4491.inp -scrdir=/tmp/pbs.2374971.cx1/
Entering Link 1 = /apps/gaussian/g03_e01/g03/l1.exe PID= 4492.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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 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 03, Revision E.01,
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,
V. Bakken, 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., Wallingford CT, 2004.
******************************************
Gaussian 03: EM64L-G03RevE.01 11-Sep-2007
20-Feb-2009
******************************************
%chk=/work/alasoro/20fev/aurelie_opt+freq_dft2_distort_propene
%mem=6MW
%nproc=1
Will use up to 1 processors via shared memory.
-------------------------------------------
# opt freq b3lyp/6-31g(d) geom=connectivity
-------------------------------------------
1/14=-1,18=20,26=3,38=1,57=2/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20/3(3);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
--------------------------------------
Propene en dft 6-21G* freq+opt distort
--------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C -3.04993 0.35914 0.36519
H -3.13477 -0.56366 -0.16975
H -3.84315 0.67998 1.00766
C -1.93781 1.12151 0.22903
H -1.85296 2.04429 0.76398
C -0.57178 1.72372 -0.14902
H -0.31167 1.4223 -1.14219
H -0.6277 2.79128 -0.1034
H 0.17314 1.37599 0.53587
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.07 estimate D2E/DX2 !
! R2 R(1,3) 1.07 estimate D2E/DX2 !
! R3 R(1,4) 1.3552 estimate D2E/DX2 !
! R4 R(4,5) 1.07 estimate D2E/DX2 !
! R5 R(4,6) 1.54 estimate D2E/DX2 !
! R6 R(5,6) 1.6055 estimate D2E/DX2 !
! R7 R(6,7) 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(2,1,3) 120.0 estimate D2E/DX2 !
! A2 A(2,1,4) 120.0 estimate D2E/DX2 !
! A3 A(3,1,4) 120.0 estimate D2E/DX2 !
! A4 A(1,4,5) 120.0 estimate D2E/DX2 !
! A5 A(1,4,6) 166.55 estimate D2E/DX2 !
! A6 A(5,4,6) 73.45 estimate D2E/DX2 !
! A7 A(4,6,7) 109.4712 estimate D2E/DX2 !
! A8 A(4,6,8) 109.4712 estimate D2E/DX2 !
! A9 A(4,6,9) 109.4712 estimate D2E/DX2 !
! A10 A(7,6,8) 109.4712 estimate D2E/DX2 !
! A11 A(7,6,9) 109.4712 estimate D2E/DX2 !
! A12 A(8,6,9) 109.4712 estimate D2E/DX2 !
! D1 D(2,1,4,5) -179.9989 estimate D2E/DX2 !
! D2 D(2,1,4,6) 0.0011 estimate D2E/DX2 !
! D3 D(3,1,4,5) -0.0015 estimate D2E/DX2 !
! D4 D(3,1,4,6) 179.9985 estimate D2E/DX2 !
! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 !
! D6 D(1,4,6,8) 150.0 estimate D2E/DX2 !
! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 !
! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 !
! D9 D(5,4,6,8) -30.0 estimate D2E/DX2 !
! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run= 41 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -3.049931 0.359136 0.365188
2 1 0 -3.134775 -0.563656 -0.169748
3 1 0 -3.843148 0.679976 1.007659
4 6 0 -1.937810 1.121510 0.229029
5 1 0 -1.852960 2.044294 0.763977
6 6 0 -0.571784 1.723717 -0.149018
7 1 0 -0.311673 1.422297 -1.142189
8 1 0 -0.627700 2.791280 -0.103403
9 1 0 0.173143 1.375989 0.535868
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.070000 0.000000
3 H 1.070000 1.853294 0.000000
4 C 1.355200 2.105120 2.105120 0.000000
5 H 2.105120 3.052261 2.425200 1.070000 0.000000
6 C 2.875361 3.435320 3.623413 1.540000 1.605535
7 H 3.301599 3.586022 4.200501 2.148263 2.529015
8 H 3.464406 4.188726 4.003895 2.148263 1.676782
9 H 3.383982 3.899030 4.103367 2.148263 2.145637
6 7 8 9
6 C 0.000000
7 H 1.070000 0.000000
8 H 1.070000 1.747303 0.000000
9 H 1.070000 1.747303 1.747303 0.000000
Stoichiometry C3H6
Framework group C1[X(C3H6)]
Deg. of freedom 21
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.488214 0.072473 -0.000005
2 1 0 1.908516 1.056468 0.000012
3 1 0 2.130228 -0.783516 0.000018
4 6 0 0.142747 -0.089651 -0.000002
5 1 0 -0.277555 -1.073646 -0.000001
6 6 0 -1.387111 0.086796 0.000001
7 1 0 -1.641331 0.995560 -0.504401
8 1 0 -1.841530 -0.740236 -0.504401
9 1 0 -1.741427 0.127661 1.008808
---------------------------------------------------------------------
Rotational constants (GHZ): 80.7741656 7.3338240 7.0103469
Standard basis: 6-31G(d) (6D, 7F)
There are 57 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 69.5641290442 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 3166360.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -117.821240489 A.U. after 13 cycles
Convg = 0.2500D-08 -V/T = 2.0085
S**2 = 0.0000
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -10.19622 -10.18188 -10.18041 -0.78922 -0.70075
Alpha occ. eigenvalues -- -0.55454 -0.46451 -0.42997 -0.42171 -0.40779
Alpha occ. eigenvalues -- -0.26254 -0.24748
Alpha virt. eigenvalues -- 0.02343 0.08527 0.14596 0.16289 0.16981
Alpha virt. eigenvalues -- 0.17406 0.19637 0.25696 0.34098 0.47886
Alpha virt. eigenvalues -- 0.53944 0.55915 0.59998 0.64035 0.67312
Alpha virt. eigenvalues -- 0.70764 0.74496 0.84951 0.87966 0.88353
Alpha virt. eigenvalues -- 0.89979 0.91628 0.96064 1.00714 1.08901
Alpha virt. eigenvalues -- 1.16281 1.39121 1.45736 1.55720 1.62403
Alpha virt. eigenvalues -- 1.77814 1.88313 1.91916 2.00741 2.04571
Alpha virt. eigenvalues -- 2.23257 2.26482 2.28380 2.31348 2.51676
Alpha virt. eigenvalues -- 2.70550 3.00998 4.07887 4.18541 4.52486
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.077059 0.361526 0.362274 0.691865 -0.039757 -0.056586
2 H 0.361526 0.585169 -0.048204 -0.039614 0.008441 -0.003531
3 H 0.362274 -0.048204 0.558948 -0.010981 -0.016811 0.005635
4 C 0.691865 -0.039614 -0.010981 4.783227 0.350039 0.333355
5 H -0.039757 0.008441 -0.016811 0.350039 0.762760 -0.166907
6 C -0.056586 -0.003531 0.005635 0.333355 -0.166907 5.299381
7 H -0.001224 0.001275 -0.000208 -0.039735 0.020087 0.343645
8 H 0.003503 -0.000211 0.000047 -0.035346 -0.044912 0.410668
9 H -0.000294 0.000073 -0.000099 -0.025811 0.002664 0.362546
7 8 9
1 C -0.001224 0.003503 -0.000294
2 H 0.001275 -0.000211 0.000073
3 H -0.000208 0.000047 -0.000099
4 C -0.039735 -0.035346 -0.025811
5 H 0.020087 -0.044912 0.002664
6 C 0.343645 0.410668 0.362546
7 H 0.574610 -0.040040 -0.020686
8 H -0.040040 0.567368 -0.035227
9 H -0.020686 -0.035227 0.528561
Mulliken atomic charges:
1
1 C -0.398367
2 H 0.135075
3 H 0.149400
4 C -0.006999
5 H 0.124396
6 C -0.528206
7 H 0.162277
8 H 0.174151
9 H 0.188273
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.113892
2 H 0.000000
3 H 0.000000
4 C 0.117398
5 H 0.000000
6 C -0.003506
7 H 0.000000
8 H 0.000000
9 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 216.6205
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.8385 Y= -0.2919 Z= 0.0757 Tot= 0.8911
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -18.3902 YY= -19.3237 ZZ= -21.0764
XY= 0.5017 XZ= -0.1965 YZ= 0.0973
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.2066 YY= 0.2731 ZZ= -1.4797
XY= 0.5017 XZ= -0.1965 YZ= 0.0973
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.9525 YYY= 0.2521 ZZZ= 0.6826 XYY= 0.2344
XXY= -1.5892 XXZ= 0.4240 XZZ= -2.7690 YZZ= -0.0013
YYZ= -0.5129 XYZ= -0.1915
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -224.0492 YYYY= -39.5118 ZZZZ= -27.8457 XXXY= 0.1399
XXXZ= -0.8511 YYYX= 1.1729 YYYZ= -0.0108 ZZZX= -1.3036
ZZZY= 0.2032 XXYY= -40.8692 XXZZ= -43.1140 YYZZ= -11.5678
XXYZ= 0.4919 YYXZ= 0.8272 ZZXY= -0.0308
N-N= 6.956412904422D+01 E-N=-4.111521758382D+02 KE= 1.168248208661D+02
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.052252058 0.010996958 -0.022462712
2 1 -0.007622636 -0.013064612 -0.004921076
3 1 -0.007952969 0.001733234 0.006152153
4 6 -0.005250144 0.044500048 0.035519103
5 1 -0.068519383 0.005477695 0.048203531
6 6 0.001509599 -0.057827430 -0.052035830
7 1 0.020575589 -0.001343066 -0.018984842
8 1 0.002377760 0.014848260 -0.002940762
9 1 0.012630126 -0.005321087 0.011470435
-------------------------------------------------------------------
Cartesian Forces: Max 0.068519383 RMS 0.028169190
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.066659839 RMS 0.020586769
Search for a local minimum.
Step number 1 out of a maximum of 41
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
Eigenvalues --- 0.00237 0.01336 0.02681 0.02681 0.07243
Eigenvalues --- 0.07243 0.11195 0.16000 0.16000 0.16000
Eigenvalues --- 0.16000 0.16000 0.20511 0.26702 0.36568
Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230
Eigenvalues --- 0.539301000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
RFO step: Lambda=-5.79791650D-02.
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.556
Iteration 1 RMS(Cart)= 0.05946725 RMS(Int)= 0.00301967
Iteration 2 RMS(Cart)= 0.00357468 RMS(Int)= 0.00052805
Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00052801
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052801
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.02201 0.01433 0.00000 0.01851 0.01851 2.04051
R2 2.02201 0.01011 0.00000 0.01306 0.01306 2.03507
R3 2.56096 -0.03204 0.00000 -0.02982 -0.02982 2.53114
R4 2.02201 -0.00282 0.00000 0.00072 0.00140 2.02341
R5 2.91018 -0.02245 0.00000 -0.02565 -0.02454 2.88564
R6 3.03402 0.06666 0.00000 0.21823 0.21683 3.25085
R7 2.02201 0.02300 0.00000 0.02971 0.02971 2.05172
R8 2.02201 0.01456 0.00000 0.01881 0.01881 2.04082
R9 2.02201 0.01786 0.00000 0.02307 0.02307 2.04508
A1 2.09440 -0.00549 0.00000 -0.01401 -0.01401 2.08039
A2 2.09440 0.00839 0.00000 0.02140 0.02140 2.11580
A3 2.09440 -0.00290 0.00000 -0.00739 -0.00739 2.08700
A4 2.09440 0.00697 0.00000 -0.01178 -0.01263 2.08177
A5 2.90685 -0.05272 0.00000 -0.11606 -0.11690 2.78994
A6 1.28194 0.04574 0.00000 0.12784 0.12949 1.41144
A7 1.91063 0.02243 0.00000 0.05930 0.05903 1.96966
A8 1.91063 0.00253 0.00000 0.00658 0.00624 1.91688
A9 1.91063 -0.00474 0.00000 -0.01433 -0.01430 1.89633
A10 1.91063 -0.00922 0.00000 -0.01903 -0.01961 1.89102
A11 1.91063 -0.00904 0.00000 -0.02332 -0.02324 1.88739
A12 1.91063 -0.00196 0.00000 -0.00920 -0.00923 1.90140
D1 -3.14157 0.00040 0.00000 0.00385 0.00395 -3.13763
D2 0.00002 -0.00162 0.00000 -0.01185 -0.01194 -0.01193
D3 -0.00003 0.00057 0.00000 0.00500 0.00510 0.00507
D4 3.14157 -0.00144 0.00000 -0.01070 -0.01079 3.13077
D5 0.52360 -0.00257 0.00000 -0.01793 -0.01827 0.50533
D6 2.61799 0.00143 0.00000 -0.00089 -0.00075 2.61725
D7 -1.57080 -0.00233 0.00000 -0.01691 -0.01693 -1.58773
D8 -2.61799 -0.00439 0.00000 -0.03212 -0.03231 -2.65030
D9 -0.52360 -0.00039 0.00000 -0.01508 -0.01479 -0.53839
D10 1.57080 -0.00415 0.00000 -0.03109 -0.03097 1.53982
Item Value Threshold Converged?
Maximum Force 0.066660 0.000450 NO
RMS Force 0.020587 0.000300 NO
Maximum Displacement 0.155257 0.001800 NO
RMS Displacement 0.062352 0.001200 NO
Predicted change in Energy=-2.584735D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -3.021787 0.374540 0.361008
2 1 0 -3.078874 -0.544726 -0.202593
3 1 0 -3.839853 0.646801 1.006285
4 6 0 -1.955073 1.179497 0.270380
5 1 0 -1.929646 2.081909 0.846135
6 6 0 -0.589241 1.705975 -0.164475
7 1 0 -0.309847 1.380377 -1.161832
8 1 0 -0.590424 2.785791 -0.147257
9 1 0 0.158108 1.344378 0.529712
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.079794 0.000000
3 H 1.076912 1.860164 0.000000
4 C 1.339421 2.111772 2.092299 0.000000
5 H 2.084042 3.052830 2.394593 1.070741 0.000000
6 C 2.822434 3.356394 3.613724 1.527015 1.720274
7 H 3.268848 3.506233 4.207114 2.190514 2.673542
8 H 3.461791 4.157859 4.057675 2.148690 1.809916
9 H 3.328780 3.818775 4.086248 2.135409 2.236692
6 7 8 9
6 C 0.000000
7 H 1.085724 0.000000
8 H 1.079954 1.755926 0.000000
9 H 1.082210 1.755449 1.759619 0.000000
Stoichiometry C3H6
Framework group C1[X(C3H6)]
Deg. of freedom 21
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.458516 0.098694 -0.000602
2 1 0 1.837570 1.109769 -0.001438
3 1 0 2.154355 -0.723220 0.001495
4 6 0 0.142279 -0.149423 -0.003384
5 1 0 -0.199280 -1.164215 0.001253
6 6 0 -1.363916 0.101865 -0.001228
7 1 0 -1.635650 1.039559 -0.476296
8 1 0 -1.869863 -0.700177 -0.517993
9 1 0 -1.708400 0.131468 1.024264
---------------------------------------------------------------------
Rotational constants (GHZ): 74.3372285 7.5559469 7.1613488
Standard basis: 6-31G(d) (6D, 7F)
There are 57 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 69.6831155579 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 3166360.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -117.850125343 A.U. after 12 cycles
Convg = 0.2830D-08 -V/T = 2.0091
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.032392619 -0.000565728 -0.019507965
2 1 -0.005271522 -0.006535352 -0.002358034
3 1 -0.004311873 -0.000399224 0.003221277
4 6 0.005912924 0.048614904 0.028197196
5 1 -0.051943253 0.004684301 0.037899403
6 6 0.003998615 -0.049617402 -0.044482445
7 1 0.011451673 -0.001932329 -0.008233225
8 1 0.000192043 0.007469543 -0.001268869
9 1 0.007578774 -0.001718714 0.006532661
-------------------------------------------------------------------
Cartesian Forces: Max 0.051943253 RMS 0.022529771
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.051839352 RMS 0.016284605
Search for a local minimum.
Step number 2 out of a maximum of 41
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 1 2
Trust test= 1.12D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01
Maximum step size ( 0.424) exceeded in linear search.
-- Step size scaled by 0.707
Quartic linear search produced a step of 1.41442.
Iteration 1 RMS(Cart)= 0.07708438 RMS(Int)= 0.01611762
Iteration 2 RMS(Cart)= 0.01548015 RMS(Int)= 0.00204801
Iteration 3 RMS(Cart)= 0.00011838 RMS(Int)= 0.00204472
Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00204472
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.04051 0.00707 0.02618 0.00000 0.02618 2.06669
R2 2.03507 0.00511 0.01848 0.00000 0.01848 2.05354
R3 2.53114 -0.01492 -0.04217 0.00000 -0.04217 2.48897
R4 2.02341 -0.00187 0.00198 0.00000 0.00534 2.02875
R5 2.88564 -0.02240 -0.03471 0.00000 -0.03007 2.85556
R6 3.25085 0.05184 0.30668 0.00000 0.30104 3.55189
R7 2.05172 0.01109 0.04203 0.00000 0.04203 2.09375
R8 2.04082 0.00745 0.02661 0.00000 0.02661 2.06742
R9 2.04508 0.01000 0.03264 0.00000 0.03264 2.07772
A1 2.08039 -0.00449 -0.01981 0.00000 -0.01981 2.06057
A2 2.11580 0.00577 0.03027 0.00000 0.03027 2.14607
A3 2.08700 -0.00128 -0.01046 0.00000 -0.01046 2.07654
A4 2.08177 0.01010 -0.01786 0.00000 -0.02100 2.06076
A5 2.78994 -0.04982 -0.16535 0.00000 -0.16849 2.62145
A6 1.41144 0.03971 0.18316 0.00000 0.18921 1.60065
A7 1.96966 0.01225 0.08349 0.00000 0.08259 2.05225
A8 1.91688 -0.00139 0.00883 0.00000 0.00759 1.92447
A9 1.89633 -0.00100 -0.02023 0.00000 -0.02006 1.87627
A10 1.89102 -0.00382 -0.02774 0.00000 -0.02966 1.86136
A11 1.88739 -0.00534 -0.03287 0.00000 -0.03252 1.85488
A12 1.90140 -0.00110 -0.01306 0.00000 -0.01313 1.88827
D1 -3.13763 0.00009 0.00558 0.00000 0.00558 -3.13205
D2 -0.01193 -0.00160 -0.01690 0.00000 -0.01689 -0.02882
D3 0.00507 0.00016 0.00721 0.00000 0.00720 0.01227
D4 3.13077 -0.00152 -0.01527 0.00000 -0.01527 3.11551
D5 0.50533 -0.00190 -0.02584 0.00000 -0.02670 0.47863
D6 2.61725 0.00049 -0.00106 0.00000 -0.00040 2.61684
D7 -1.58773 -0.00226 -0.02395 0.00000 -0.02380 -1.61153
D8 -2.65030 -0.00322 -0.04570 0.00000 -0.04652 -2.69682
D9 -0.53839 -0.00083 -0.02091 0.00000 -0.02023 -0.55861
D10 1.53982 -0.00358 -0.04381 0.00000 -0.04362 1.49620
Item Value Threshold Converged?
Maximum Force 0.051839 0.000450 NO
RMS Force 0.016285 0.000300 NO
Maximum Displacement 0.219606 0.001800 NO
RMS Displacement 0.090411 0.001200 NO
Predicted change in Energy=-2.920014D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.975585 0.403067 0.354490
2 1 0 -2.991743 -0.507864 -0.250495
3 1 0 -3.825714 0.602256 1.001403
4 6 0 -1.977916 1.262585 0.329048
5 1 0 -2.039727 2.127259 0.962346
6 6 0 -0.619447 1.679899 -0.184601
7 1 0 -0.315531 1.315869 -1.185952
8 1 0 -0.543221 2.770947 -0.211301
9 1 0 0.132248 1.300526 0.522426
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.093647 0.000000
3 H 1.086689 1.869525 0.000000
4 C 1.317104 2.120898 2.074236 0.000000
5 H 2.053815 3.053063 2.348811 1.073568 0.000000
6 C 2.733551 3.227760 3.584420 1.511100 1.879578
7 H 3.206565 3.370934 4.197041 2.249797 2.871652
8 H 3.441419 4.092358 4.116872 2.150693 2.007812
9 H 3.239175 3.691477 4.047525 2.119345 2.365268
6 7 8 9
6 C 0.000000
7 H 1.107965 0.000000
8 H 1.094033 1.766080 0.000000
9 H 1.099481 1.766153 1.776725 0.000000
Stoichiometry C3H6
Framework group C1[X(C3H6)]
Deg. of freedom 21
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.407764 0.136932 -0.001207
2 1 0 1.721243 1.184681 -0.005345
3 1 0 2.179913 -0.627658 0.007834
4 6 0 0.143669 -0.232869 -0.009679
5 1 0 -0.075401 -1.283754 0.004331
6 6 0 -1.325731 0.119611 -0.002991
7 1 0 -1.621042 1.096261 -0.434883
8 1 0 -1.901146 -0.644660 -0.533742
9 1 0 -1.657779 0.133088 1.045065
---------------------------------------------------------------------
Rotational constants (GHZ): 65.2367076 7.9589468 7.4226680
Standard basis: 6-31G(d) (6D, 7F)
There are 57 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 69.9543962576 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 3166360.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -117.878830053 A.U. after 12 cycles
Convg = 0.2081D-08 -V/T = 2.0098
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.001630372 -0.019939383 -0.015279610
2 1 -0.002471772 0.002150719 0.001661547
3 1 0.000239030 -0.002855153 -0.000831474
4 6 0.020676613 0.049755010 0.016261426
5 1 -0.030421927 0.004232522 0.023921719
6 6 0.012596658 -0.033989021 -0.031810527
7 1 -0.002125597 -0.001549761 0.005120540
8 1 -0.001584766 -0.001009840 0.001019496
9 1 0.001461391 0.003204908 -0.000063117
-------------------------------------------------------------------
Cartesian Forces: Max 0.049755010 RMS 0.016904124
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.040825710 RMS 0.011726677
Search for a local minimum.
Step number 3 out of a maximum of 41
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 2 3
Maximum step size ( 0.424) exceeded in linear search.
-- Step size scaled by 0.748
Quartic linear search produced a step of 1.00083.
Iteration 1 RMS(Cart)= 0.08128823 RMS(Int)= 0.01528408
Iteration 2 RMS(Cart)= 0.01477335 RMS(Int)= 0.00287466
Iteration 3 RMS(Cart)= 0.00010284 RMS(Int)= 0.00287304
Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00287304
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.06669 -0.00267 0.02620 0.00000 0.02620 2.09289
R2 2.05354 -0.00121 0.01849 0.00000 0.01849 2.07203
R3 2.48897 0.01365 -0.04221 0.00000 -0.04221 2.44676
R4 2.02875 0.00016 0.00535 0.00000 0.01103 2.03977
R5 2.85556 -0.01752 -0.03010 0.00000 -0.02312 2.83245
R6 3.55189 0.03210 0.30129 0.00000 0.29313 3.84502
R7 2.09375 -0.00470 0.04206 0.00000 0.04206 2.13581
R8 2.06742 -0.00114 0.02663 0.00000 0.02663 2.09405
R9 2.07772 -0.00015 0.03266 0.00000 0.03266 2.11038
A1 2.06057 -0.00337 -0.01983 0.00000 -0.01983 2.04074
A2 2.14607 0.00145 0.03029 0.00000 0.03029 2.17636
A3 2.07654 0.00192 -0.01047 0.00000 -0.01047 2.06608
A4 2.06076 0.01233 -0.02102 0.00000 -0.02512 2.03565
A5 2.62145 -0.04083 -0.16863 0.00000 -0.17276 2.44869
A6 1.60065 0.02845 0.18937 0.00000 0.19716 1.79781
A7 2.05225 -0.00291 0.08266 0.00000 0.08166 2.13391
A8 1.92447 -0.00243 0.00760 0.00000 0.00611 1.93057
A9 1.87627 0.00407 -0.02007 0.00000 -0.01977 1.85650
A10 1.86136 0.00303 -0.02969 0.00000 -0.03180 1.82956
A11 1.85488 -0.00026 -0.03254 0.00000 -0.03202 1.82285
A12 1.88827 -0.00147 -0.01315 0.00000 -0.01323 1.87504
D1 -3.13205 -0.00033 0.00558 0.00000 0.00491 -3.12714
D2 -0.02882 -0.00132 -0.01691 0.00000 -0.01623 -0.04505
D3 0.01227 -0.00033 0.00721 0.00000 0.00653 0.01881
D4 3.11551 -0.00132 -0.01528 0.00000 -0.01460 3.10091
D5 0.47863 -0.00081 -0.02672 0.00000 -0.02719 0.45145
D6 2.61684 -0.00100 -0.00040 0.00000 0.00072 2.61756
D7 -1.61153 -0.00172 -0.02382 0.00000 -0.02316 -1.63469
D8 -2.69682 -0.00148 -0.04656 0.00000 -0.04790 -2.74472
D9 -0.55861 -0.00167 -0.02024 0.00000 -0.02000 -0.57861
D10 1.49620 -0.00240 -0.04366 0.00000 -0.04387 1.45233
Item Value Threshold Converged?
Maximum Force 0.040826 0.000450 NO
RMS Force 0.011727 0.000300 NO
Maximum Displacement 0.218156 0.001800 NO
RMS Displacement 0.093903 0.001200 NO
Predicted change in Energy=-1.397884D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.921985 0.439666 0.347409
2 1 0 -2.894580 -0.458996 -0.299303
3 1 0 -3.800672 0.560939 0.991968
4 6 0 -1.998910 1.346685 0.388300
5 1 0 -2.152664 2.162819 1.077789
6 6 0 -0.655758 1.652609 -0.202425
7 1 0 -0.331110 1.245934 -1.205732
8 1 0 -0.502718 2.747557 -0.277301
9 1 0 0.101761 1.257328 0.516660
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.107511 0.000000
3 H 1.096474 1.878470 0.000000
4 C 1.294768 2.129673 2.056249 0.000000
5 H 2.023503 3.052988 2.299852 1.079402 0.000000
6 C 2.628561 3.079056 3.536779 1.498868 2.034697
7 H 3.126492 3.209327 4.163768 2.309253 3.061569
8 H 3.401394 4.000434 4.155581 2.155008 2.213710
9 H 3.136918 3.548186 3.992475 2.106485 2.493434
6 7 8 9
6 C 0.000000
7 H 1.130224 0.000000
8 H 1.108124 1.773783 0.000000
9 H 1.116765 1.775990 1.793475 0.000000
Stoichiometry C3H6
Framework group C1[X(C3H6)]
Deg. of freedom 21
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.346350 0.177279 -0.001909
2 1 0 1.583593 1.259036 -0.011816
3 1 0 2.194811 -0.516962 0.018044
4 6 0 0.148822 -0.314786 -0.016787
5 1 0 0.067448 -1.390789 0.009760
6 6 0 -1.281821 0.132119 -0.004949
7 1 0 -1.600918 1.144422 -0.393310
8 1 0 -1.921693 -0.593478 -0.545331
9 1 0 -1.603351 0.130102 1.064527
---------------------------------------------------------------------
Rotational constants (GHZ): 56.8791256 8.4823063 7.7437625
Standard basis: 6-31G(d) (6D, 7F)
There are 57 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 70.3363202359 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 3166360.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -117.892429436 A.U. after 12 cycles
Convg = 0.2984D-08 -V/T = 2.0101
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.031956980 -0.044602894 -0.012151266
2 1 -0.000394256 0.010146349 0.006125755
3 1 0.004174051 -0.004692843 -0.004714650
4 6 0.033739690 0.050173172 0.005436074
5 1 -0.011450803 0.004381339 0.011076430
6 6 0.027380395 -0.015265692 -0.018887612
7 1 -0.015417109 0.000071224 0.016231719
8 1 -0.002456703 -0.008016948 0.003159193
9 1 -0.003618286 0.007806294 -0.006275643
-------------------------------------------------------------------
Cartesian Forces: Max 0.050173172 RMS 0.018612245
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.047852809 RMS 0.012600620
Search for a local minimum.
Step number 4 out of a maximum of 41
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 3 4
Eigenvalues --- 0.00239 0.01324 0.02681 0.02681 0.05570
Eigenvalues --- 0.06529 0.07293 0.15859 0.16000 0.16000
Eigenvalues --- 0.16000 0.17166 0.18608 0.24301 0.35139
Eigenvalues --- 0.37161 0.37230 0.37230 0.37230 0.37748
Eigenvalues --- 0.601621000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
RFO step: Lambda=-1.80646735D-02.
Quartic linear search produced a step of 0.35925.
Iteration 1 RMS(Cart)= 0.12983038 RMS(Int)= 0.01001967
Iteration 2 RMS(Cart)= 0.01358580 RMS(Int)= 0.00186006
Iteration 3 RMS(Cart)= 0.00006574 RMS(Int)= 0.00185961
Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00185961
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.09289 -0.01182 0.00941 -0.03004 -0.02063 2.07226
R2 2.07203 -0.00664 0.00664 -0.01612 -0.00947 2.06256
R3 2.44676 0.04785 -0.01516 0.09174 0.07658 2.52334
R4 2.03977 0.00176 0.00396 0.01018 0.01825 2.05802
R5 2.83245 -0.00821 -0.00830 -0.02009 -0.02368 2.80877
R6 3.84502 0.01473 0.10531 0.13105 0.23105 4.07607
R7 2.13581 -0.01886 0.01511 -0.04756 -0.03245 2.10336
R8 2.09405 -0.00847 0.00957 -0.02011 -0.01054 2.08351
R9 2.11038 -0.00926 0.01173 -0.02186 -0.01013 2.10025
A1 2.04074 -0.00259 -0.00712 -0.01790 -0.02502 2.01572
A2 2.17636 -0.00333 0.01088 -0.01902 -0.00814 2.16822
A3 2.06608 0.00592 -0.00376 0.03692 0.03316 2.09923
A4 2.03565 0.01258 -0.00902 0.04308 0.03174 2.06738
A5 2.44869 -0.02664 -0.06207 -0.13952 -0.20393 2.24476
A6 1.79781 0.01402 0.07083 0.09642 0.17182 1.96963
A7 2.13391 -0.01808 0.02934 -0.10967 -0.08030 2.05360
A8 1.93057 0.00011 0.00219 0.00173 0.00307 1.93364
A9 1.85650 0.00889 -0.00710 0.06047 0.05393 1.91043
A10 1.82956 0.00890 -0.01142 0.03961 0.02710 1.85666
A11 1.82285 0.00430 -0.01150 0.02957 0.01928 1.84213
A12 1.87504 -0.00307 -0.00475 -0.01419 -0.01930 1.85574
D1 -3.12714 -0.00067 0.00176 -0.01950 -0.01830 3.13774
D2 -0.04505 -0.00085 -0.00583 -0.01506 -0.02033 -0.06538
D3 0.01881 -0.00071 0.00235 -0.02042 -0.01863 0.00018
D4 3.10091 -0.00089 -0.00525 -0.01598 -0.02066 3.08024
D5 0.45145 0.00021 -0.00977 -0.03191 -0.04217 0.40928
D6 2.61756 -0.00249 0.00026 -0.06842 -0.06756 2.55000
D7 -1.63469 -0.00105 -0.00832 -0.05018 -0.05754 -1.69223
D8 -2.74472 0.00021 -0.01721 -0.02788 -0.04629 -2.79101
D9 -0.57861 -0.00249 -0.00719 -0.06439 -0.07168 -0.65030
D10 1.45233 -0.00105 -0.01576 -0.04614 -0.06166 1.39067
Item Value Threshold Converged?
Maximum Force 0.047853 0.000450 NO
RMS Force 0.012601 0.000300 NO
Maximum Displacement 0.332662 0.001800 NO
RMS Displacement 0.137922 0.001200 NO
Predicted change in Energy=-1.100006D-02
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.879510 0.469300 0.325726
2 1 0 -2.760425 -0.363567 -0.377601
3 1 0 -3.792961 0.452898 0.922905
4 6 0 -1.996654 1.460213 0.472905
5 1 0 -2.211841 2.243347 1.198473
6 6 0 -0.673834 1.629113 -0.183458
7 1 0 -0.507147 1.106809 -1.152115
8 1 0 -0.460077 2.695495 -0.364419
9 1 0 0.125813 1.260935 0.494948
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.096594 0.000000
3 H 1.091460 1.850422 0.000000
4 C 1.335292 2.152413 2.108057 0.000000
5 H 2.086794 3.095311 2.404492 1.089060 0.000000
6 C 2.543510 2.891769 3.512332 1.486336 2.156961
7 H 2.866800 2.799847 3.940798 2.232536 3.118167
8 H 3.359449 3.827484 4.218360 2.141985 2.390763
9 H 3.112441 3.425014 4.024036 2.131916 2.631484
6 7 8 9
6 C 0.000000
7 H 1.113051 0.000000
8 H 1.102546 1.773866 0.000000
9 H 1.111407 1.771217 1.771931 0.000000
Stoichiometry C3H6
Framework group C1[X(C3H6)]
Deg. of freedom 21
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.303222 -0.210602 0.001342
2 1 0 -1.416297 -1.301097 -0.022176
3 1 0 -2.234366 0.357488 0.040447
4 6 0 -0.128187 0.423330 -0.019333
5 1 0 -0.125569 1.512139 0.003871
6 6 0 1.239737 -0.157713 -0.000150
7 1 0 1.361617 -1.204486 -0.358333
8 1 0 1.934597 0.457469 -0.595407
9 1 0 1.630047 -0.151601 1.040448
---------------------------------------------------------------------
Rotational constants (GHZ): 48.6044920 9.0307892 7.9975070
Standard basis: 6-31G(d) (6D, 7F)
There are 57 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 70.3637223737 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 3166360.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -117.904556994 A.U. after 14 cycles
Convg = 0.3451D-08 -V/T = 2.0108
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.003064714 -0.001697949 -0.001430904
2 1 0.002375071 0.005474163 0.002829235
3 1 0.001983944 -0.000071948 -0.002131061
4 6 -0.006872997 -0.004057261 0.001156015
5 1 -0.002741368 -0.000452413 0.002253214
6 6 0.021356213 -0.001465169 -0.009820498
7 1 -0.008791843 0.001320436 0.009823637
8 1 -0.000437275 -0.003240206 0.000886924
9 1 -0.003807030 0.004190347 -0.003566561
-------------------------------------------------------------------
Cartesian Forces: Max 0.021356213 RMS 0.005871212
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.012193834 RMS 0.004180145
Search for a local minimum.
Step number 5 out of a maximum of 41
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 4 5
Trust test= 1.10D+00 RLast= 4.11D-01 DXMaxT set to 6.00D-01
Eigenvalues --- 0.00240 0.01279 0.02681 0.02696 0.06024
Eigenvalues --- 0.06133 0.07151 0.14943 0.15994 0.16000
Eigenvalues --- 0.16074 0.16180 0.18716 0.24228 0.34886
Eigenvalues --- 0.35200 0.37209 0.37230 0.37233 0.37262
Eigenvalues --- 0.646681000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
RFO step: Lambda=-3.16229807D-03.
Quartic linear search produced a step of 0.28473.
Iteration 1 RMS(Cart)= 0.10282203 RMS(Int)= 0.00673468
Iteration 2 RMS(Cart)= 0.00680247 RMS(Int)= 0.00063172
Iteration 3 RMS(Cart)= 0.00002705 RMS(Int)= 0.00063111
Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063111
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.07226 -0.00571 -0.00587 -0.01330 -0.01917 2.05309
R2 2.06256 -0.00283 -0.00270 -0.00624 -0.00893 2.05363
R3 2.52334 -0.00352 0.02180 -0.02566 -0.00386 2.51948
R4 2.05802 -0.00212 0.00520 -0.00584 0.00060 2.05863
R5 2.80877 0.00428 -0.00674 0.02638 0.02105 2.82982
R6 4.07607 0.00496 0.06579 0.02778 0.09199 4.16805
R7 2.10336 -0.01049 -0.00924 -0.02594 -0.03517 2.06819
R8 2.08351 -0.00336 -0.00300 -0.00716 -0.01016 2.07335
R9 2.10025 -0.00630 -0.00288 -0.01665 -0.01953 2.08072
A1 2.01572 0.00196 -0.00712 0.01839 0.01125 2.02697
A2 2.16822 -0.00488 -0.00232 -0.03353 -0.03586 2.13236
A3 2.09923 0.00292 0.00944 0.01509 0.02452 2.12375
A4 2.06738 0.00234 0.00904 0.00106 0.00914 2.07652
A5 2.24476 -0.00446 -0.05806 -0.00556 -0.06457 2.18019
A6 1.96963 0.00215 0.04892 0.00684 0.05680 2.02643
A7 2.05360 -0.01219 -0.02286 -0.07652 -0.09925 1.95435
A8 1.93364 0.00232 0.00087 0.01857 0.01875 1.95239
A9 1.91043 0.00348 0.01536 0.01854 0.03393 1.94436
A10 1.85666 0.00457 0.00772 0.02061 0.02779 1.88445
A11 1.84213 0.00403 0.00549 0.02208 0.02836 1.87049
A12 1.85574 -0.00136 -0.00550 0.00315 -0.00309 1.85265
D1 3.13774 -0.00013 -0.00521 -0.01178 -0.01683 3.12091
D2 -0.06538 0.00052 -0.00579 0.03959 0.03364 -0.03174
D3 0.00018 0.00016 -0.00530 0.00052 -0.00462 -0.00445
D4 3.08024 0.00080 -0.00588 0.05190 0.04585 3.12610
D5 0.40928 -0.00084 -0.01201 -0.15348 -0.16612 0.24316
D6 2.55000 -0.00215 -0.01924 -0.16925 -0.18869 2.36131
D7 -1.69223 -0.00033 -0.01638 -0.14325 -0.15914 -1.85137
D8 -2.79101 -0.00021 -0.01318 -0.10461 -0.11819 -2.90920
D9 -0.65030 -0.00151 -0.02041 -0.12037 -0.14076 -0.79105
D10 1.39067 0.00031 -0.01756 -0.09437 -0.11121 1.27946
Item Value Threshold Converged?
Maximum Force 0.012194 0.000450 NO
RMS Force 0.004180 0.000300 NO
Maximum Displacement 0.222291 0.001800 NO
RMS Displacement 0.103378 0.001200 NO
Predicted change in Energy=-2.441060D-03
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.864879 0.495441 0.308107
2 1 0 -2.700520 -0.267763 -0.447456
3 1 0 -3.798324 0.428941 0.860597
4 6 0 -1.984185 1.470109 0.536054
5 1 0 -2.210886 2.219763 1.293266
6 6 0 -0.670736 1.620235 -0.167330
7 1 0 -0.609390 0.989178 -1.059405
8 1 0 -0.487386 2.657780 -0.473374
9 1 0 0.169669 1.340857 0.486904
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.086448 0.000000
3 H 1.086732 1.844335 0.000000
4 C 1.333252 2.121468 2.116710 0.000000
5 H 2.090821 3.075328 2.431915 1.089379 0.000000
6 C 2.511069 2.786222 3.501089 1.497476 2.205637
7 H 2.683486 2.515394 3.764250 2.160288 3.100676
8 H 3.307401 3.668438 4.208268 2.160999 2.506657
9 H 3.155183 3.420332 4.088546 2.158288 2.662656
6 7 8 9
6 C 0.000000
7 H 1.094438 0.000000
8 H 1.097169 1.772724 0.000000
9 H 1.101070 1.766828 1.757310 0.000000
Stoichiometry C3H6
Framework group C1[X(C3H6)]
Deg. of freedom 21
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.279994 -0.221524 0.002714
2 1 0 -1.309416 -1.307406 -0.016414
3 1 0 -2.242277 0.283332 0.013519
4 6 0 -0.132856 0.457870 -0.004903
5 1 0 -0.164404 1.546792 -0.004380
6 6 0 1.230363 -0.161847 -0.000789
7 1 0 1.195253 -1.230296 -0.235263
8 1 0 1.900973 0.321226 -0.722386
9 1 0 1.714791 -0.060642 0.982798
---------------------------------------------------------------------
Rotational constants (GHZ): 46.7173835 9.2842417 8.1329192
Standard basis: 6-31G(d) (6D, 7F)
There are 57 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 70.6561972103 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 3166360.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -117.907076718 A.U. after 12 cycles
Convg = 0.2653D-08 -V/T = 2.0104
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.002479932 0.001669067 0.000651789
2 1 0.001216123 -0.000863673 -0.000790927
3 1 -0.000093595 0.000073085 0.000251141
4 6 -0.001291586 -0.001550625 -0.000389917
5 1 0.000114597 -0.000073180 0.001522905
6 6 0.005329223 0.000573883 -0.000988239
7 1 -0.000709503 -0.000891897 -0.000256624
8 1 -0.000932213 0.000311720 -0.000372595
9 1 -0.001153115 0.000751621 0.000372467
-------------------------------------------------------------------
Cartesian Forces: Max 0.005329223 RMS 0.001401855
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.002094012 RMS 0.000795546
Search for a local minimum.
Step number 6 out of a maximum of 41
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 5 6
Trust test= 1.03D+00 RLast= 4.14D-01 DXMaxT set to 8.49D-01
Eigenvalues --- 0.00227 0.01268 0.02674 0.02702 0.06209
Eigenvalues --- 0.06754 0.06984 0.14032 0.15996 0.16006
Eigenvalues --- 0.16132 0.16682 0.18733 0.23611 0.34754
Eigenvalues --- 0.35821 0.37222 0.37230 0.37239 0.37591
Eigenvalues --- 0.647001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
RFO step: Lambda=-6.54614600D-04.
Quartic linear search produced a step of 0.14528.
Iteration 1 RMS(Cart)= 0.08851768 RMS(Int)= 0.00444134
Iteration 2 RMS(Cart)= 0.00469043 RMS(Int)= 0.00006148
Iteration 3 RMS(Cart)= 0.00001039 RMS(Int)= 0.00006091
Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006091
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.05309 0.00134 -0.00279 0.00494 0.00215 2.05524
R2 2.05363 0.00020 -0.00130 0.00077 -0.00052 2.05310
R3 2.51948 0.00024 -0.00056 0.00198 0.00142 2.52090
R4 2.05863 0.00029 0.00009 0.00138 0.00154 2.06016
R5 2.82982 0.00209 0.00306 0.00820 0.01134 2.84116
R6 4.16805 0.00088 0.01336 -0.01228 0.00100 4.16905
R7 2.06819 0.00068 -0.00511 0.00389 -0.00122 2.06697
R8 2.07335 0.00024 -0.00148 0.00070 -0.00078 2.07257
R9 2.08072 -0.00085 -0.00284 -0.00190 -0.00474 2.07598
A1 2.02697 0.00072 0.00163 0.00483 0.00640 2.03337
A2 2.13236 -0.00110 -0.00521 -0.00511 -0.01038 2.12199
A3 2.12375 0.00039 0.00356 0.00057 0.00407 2.12782
A4 2.07652 -0.00032 0.00133 -0.00202 -0.00077 2.07575
A5 2.18019 0.00130 -0.00938 0.01844 0.00898 2.18916
A6 2.02643 -0.00098 0.00825 -0.01651 -0.00823 2.01820
A7 1.95435 -0.00090 -0.01442 0.00094 -0.01351 1.94084
A8 1.95239 -0.00075 0.00272 -0.00850 -0.00589 1.94651
A9 1.94436 -0.00078 0.00493 -0.00747 -0.00256 1.94180
A10 1.88445 0.00073 0.00404 0.00223 0.00616 1.89061
A11 1.87049 0.00109 0.00412 0.00754 0.01172 1.88221
A12 1.85265 0.00080 -0.00045 0.00638 0.00583 1.85848
D1 3.12091 0.00047 -0.00245 0.02240 0.02000 3.14091
D2 -0.03174 0.00043 0.00489 0.01210 0.01695 -0.01479
D3 -0.00445 -0.00005 -0.00067 -0.00020 -0.00082 -0.00527
D4 3.12610 -0.00009 0.00666 -0.01049 -0.00388 3.12222
D5 0.24316 -0.00037 -0.02413 -0.16137 -0.18560 0.05756
D6 2.36131 -0.00061 -0.02741 -0.16390 -0.19134 2.16997
D7 -1.85137 -0.00061 -0.02312 -0.16648 -0.18957 -2.04094
D8 -2.90920 -0.00041 -0.01717 -0.17132 -0.18853 -3.09772
D9 -0.79105 -0.00064 -0.02045 -0.17385 -0.19426 -0.98531
D10 1.27946 -0.00064 -0.01616 -0.17644 -0.19250 1.08696
Item Value Threshold Converged?
Maximum Force 0.002094 0.000450 NO
RMS Force 0.000796 0.000300 NO
Maximum Displacement 0.225018 0.001800 NO
RMS Displacement 0.088460 0.001200 NO
Predicted change in Energy=-4.550691D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.885281 0.514990 0.285889
2 1 0 -2.743171 -0.208362 -0.513744
3 1 0 -3.807254 0.433822 0.854888
4 6 0 -1.970751 1.448347 0.554294
5 1 0 -2.157936 2.152280 1.365440
6 6 0 -0.661029 1.617406 -0.164377
7 1 0 -0.567726 0.905363 -0.989407
8 1 0 -0.552163 2.630765 -0.569506
9 1 0 0.188675 1.459932 0.513886
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.087587 0.000000
3 H 1.086455 1.848736 0.000000
4 C 1.334002 2.117078 2.119519 0.000000
5 H 2.091693 3.073510 2.435983 1.090192 0.000000
6 C 2.522966 2.791201 3.512621 1.503477 2.206165
7 H 2.673916 2.489819 3.757435 2.155533 3.103042
8 H 3.263685 3.586679 4.177448 2.161811 2.559583
9 H 3.223989 3.526322 4.139642 2.159835 2.590575
6 7 8 9
6 C 0.000000
7 H 1.093793 0.000000
8 H 1.096757 1.775829 0.000000
9 H 1.098561 1.771885 1.758815 0.000000
Stoichiometry C3H6
Framework group C1[X(C3H6)]
Deg. of freedom 21
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.285291 0.219569 -0.000124
2 1 0 1.308719 1.306884 -0.006531
3 1 0 2.246833 -0.286020 0.014063
4 6 0 0.134096 -0.454444 -0.004307
5 1 0 0.161017 -1.544286 0.001824
6 6 0 -1.237026 0.162359 0.000244
7 1 0 -1.180128 1.253463 -0.051113
8 1 0 -1.840346 -0.191603 -0.844501
9 1 0 -1.790255 -0.103343 0.911384
---------------------------------------------------------------------
Rotational constants (GHZ): 46.9435128 9.2187648 8.0901459
Standard basis: 6-31G(d) (6D, 7F)
There are 57 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 70.5577276833 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 3166360.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -117.907510671 A.U. after 14 cycles
Convg = 0.3020D-08 -V/T = 2.0105
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.001047047 0.000903820 0.000070556
2 1 0.000087531 -0.000510456 -0.000400193
3 1 -0.000266455 0.000373506 -0.000083869
4 6 0.000781805 -0.000238643 0.000360539
5 1 -0.000437370 0.000216434 0.000689285
6 6 -0.000985233 -0.001228477 0.000396242
7 1 0.000385763 -0.000365964 -0.001015443
8 1 -0.000361922 0.000730024 -0.000495436
9 1 -0.000251166 0.000119755 0.000478319
-------------------------------------------------------------------
Cartesian Forces: Max 0.001228477 RMS 0.000585055
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.001076915 RMS 0.000521702
Search for a local minimum.
Step number 7 out of a maximum of 41
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 6 7
Trust test= 9.54D-01 RLast= 4.68D-01 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00223 0.01305 0.02636 0.02770 0.06215
Eigenvalues --- 0.06839 0.07045 0.14330 0.15967 0.16004
Eigenvalues --- 0.16098 0.16475 0.18970 0.24816 0.35035
Eigenvalues --- 0.35836 0.37114 0.37225 0.37246 0.37337
Eigenvalues --- 0.648931000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
RFO step: Lambda=-8.69204394D-05.
Quartic linear search produced a step of 0.15339.
Iteration 1 RMS(Cart)= 0.02961561 RMS(Int)= 0.00050824
Iteration 2 RMS(Cart)= 0.00058702 RMS(Int)= 0.00002818
Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00002818
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.05524 0.00065 0.00033 0.00181 0.00214 2.05738
R2 2.05310 0.00015 -0.00008 0.00055 0.00047 2.05357
R3 2.52090 -0.00105 0.00022 -0.00168 -0.00146 2.51943
R4 2.06016 0.00052 0.00024 0.00177 0.00203 2.06219
R5 2.84116 -0.00108 0.00174 -0.00430 -0.00253 2.83863
R6 4.16905 0.00027 0.00015 0.00638 0.00650 4.17554
R7 2.06697 0.00104 -0.00019 0.00311 0.00293 2.06990
R8 2.07257 0.00082 -0.00012 0.00270 0.00258 2.07516
R9 2.07598 0.00008 -0.00073 0.00054 -0.00019 2.07579
A1 2.03337 0.00008 0.00098 0.00008 0.00104 2.03441
A2 2.12199 0.00018 -0.00159 0.00134 -0.00028 2.12171
A3 2.12782 -0.00026 0.00062 -0.00137 -0.00076 2.12706
A4 2.07575 0.00013 -0.00012 0.00020 0.00000 2.07575
A5 2.18916 -0.00078 0.00138 -0.00691 -0.00562 2.18354
A6 2.01820 0.00065 -0.00126 0.00698 0.00567 2.02386
A7 1.94084 0.00087 -0.00207 0.00611 0.00404 1.94488
A8 1.94651 -0.00056 -0.00090 -0.00393 -0.00484 1.94167
A9 1.94180 -0.00070 -0.00039 -0.00378 -0.00418 1.93761
A10 1.89061 -0.00025 0.00094 -0.00284 -0.00190 1.88872
A11 1.88221 0.00019 0.00180 0.00324 0.00504 1.88725
A12 1.85848 0.00046 0.00090 0.00119 0.00207 1.86055
D1 3.14091 -0.00003 0.00307 -0.00899 -0.00591 3.13500
D2 -0.01479 0.00021 0.00260 0.01515 0.01773 0.00294
D3 -0.00527 0.00023 -0.00013 0.00345 0.00334 -0.00193
D4 3.12222 0.00048 -0.00060 0.02759 0.02698 -3.13399
D5 0.05756 -0.00008 -0.02847 -0.03911 -0.06760 -0.01003
D6 2.16997 -0.00018 -0.02935 -0.04120 -0.07057 2.09940
D7 -2.04094 -0.00044 -0.02908 -0.04480 -0.07388 -2.11482
D8 -3.09772 0.00015 -0.02892 -0.01572 -0.04463 3.14083
D9 -0.98531 0.00005 -0.02980 -0.01781 -0.04760 -1.03292
D10 1.08696 -0.00021 -0.02953 -0.02141 -0.05092 1.03604
Item Value Threshold Converged?
Maximum Force 0.001077 0.000450 NO
RMS Force 0.000522 0.000300 NO
Maximum Displacement 0.072803 0.001800 NO
RMS Displacement 0.029683 0.001200 NO
Predicted change in Energy=-5.322324D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.885328 0.520840 0.281548
2 1 0 -2.750330 -0.188705 -0.533086
3 1 0 -3.812556 0.445229 0.843201
4 6 0 -1.960831 1.437407 0.569130
5 1 0 -2.143376 2.131504 1.391180
6 6 0 -0.661017 1.612709 -0.163107
7 1 0 -0.554152 0.879720 -0.970002
8 1 0 -0.582337 2.617382 -0.599364
9 1 0 0.193292 1.498457 0.517863
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.088718 0.000000
3 H 1.086703 1.850503 0.000000
4 C 1.333227 2.117175 2.118589 0.000000
5 H 2.091892 3.074827 2.435152 1.091264 0.000000
6 C 2.517430 2.783381 3.508257 1.502137 2.209603
7 H 2.670122 2.481053 3.754155 2.158399 3.109305
8 H 3.236551 3.546648 4.151332 2.158232 2.575886
9 H 3.238747 3.551890 4.154751 2.155597 2.573606
6 7 8 9
6 C 0.000000
7 H 1.095342 0.000000
8 H 1.098125 1.776974 0.000000
9 H 1.098461 1.776303 1.761190 0.000000
Stoichiometry C3H6
Framework group C1[X(C3H6)]
Deg. of freedom 21
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.282265 0.220650 -0.000291
2 1 0 -1.302027 1.309188 0.000682
3 1 0 -2.245263 -0.282871 0.004527
4 6 0 -0.133812 -0.456513 -0.002021
5 1 0 -0.164140 -1.547342 0.003348
6 6 0 1.234511 0.163246 0.000775
7 1 0 1.178472 1.257134 -0.005760
8 1 0 1.809567 -0.145740 0.883791
9 1 0 1.812787 -0.154668 -0.877373
---------------------------------------------------------------------
Rotational constants (GHZ): 46.6972567 9.2564811 8.1128654
Standard basis: 6-31G(d) (6D, 7F)
There are 57 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 70.5910369301 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 402 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06
HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 3166360.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
SCF Done: E(RB+HF-LYP) = -117.907550734 A.U. after 14 cycles
Convg = 0.2376D-08 -V/T = 2.0105
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000088933 -0.000007699 -0.000169226
2 1 -0.000080914 -0.000019403 0.000224229
3 1 0.000040823 -0.000140369 0.000104851
4 6 -0.000348183 0.000546536 -0.000629888
5 1 0.000127564 -0.000214080 0.000097072
6 6 0.000046102 -0.000543737 0.000708531
7 1 0.000089477 0.000204272 -0.000002455
8 1 -0.000020462 0.000115416 -0.000106776
9 1 0.000234527 0.000059064 -0.000226338
-------------------------------------------------------------------
Cartesian Forces: Max 0.000708531 RMS 0.000272083
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000487283 RMS 0.000170470
Search for a local minimum.
Step number 8 out of a maximum of 41
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 7 8
Trust test= 7.53D-01 RLast= 1.52D-01 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00228 0.01493 0.02591 0.02960 0.06256
Eigenvalues --- 0.06741 0.07162 0.14118 0.15996 0.16016
Eigenvalues --- 0.16115 0.16675 0.19183 0.25065 0.35005
Eigenvalues --- 0.35639 0.36977 0.37228 0.37260 0.37523
Eigenvalues --- 0.649931000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
RFO step: Lambda=-7.77346434D-06.
Quartic linear search produced a step of -0.18379.
Iteration 1 RMS(Cart)= 0.00309037 RMS(Int)= 0.00001052
Iteration 2 RMS(Cart)= 0.00001244 RMS(Int)= 0.00000321
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000321
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.05738 -0.00016 -0.00039 0.00007 -0.00032 2.05706
R2 2.05357 0.00003 -0.00009 0.00016 0.00007 2.05364
R3 2.51943 0.00017 0.00027 -0.00031 -0.00004 2.51940
R4 2.06219 -0.00004 -0.00037 0.00023 -0.00014 2.06205
R5 2.83863 0.00015 0.00047 -0.00059 -0.00013 2.83850
R6 4.17554 -0.00005 -0.00119 -0.00015 -0.00134 4.17420
R7 2.06990 -0.00013 -0.00054 0.00045 -0.00009 2.06981
R8 2.07516 0.00015 -0.00047 0.00094 0.00047 2.07562
R9 2.07579 0.00004 0.00003 0.00012 0.00015 2.07594
A1 2.03441 -0.00011 -0.00019 -0.00039 -0.00058 2.03383
A2 2.12171 0.00014 0.00005 0.00098 0.00103 2.12274
A3 2.12706 -0.00003 0.00014 -0.00058 -0.00044 2.12662
A4 2.07575 -0.00019 0.00000 -0.00065 -0.00066 2.07509
A5 2.18354 0.00031 0.00103 0.00055 0.00158 2.18512
A6 2.02386 -0.00012 -0.00104 0.00016 -0.00089 2.02298
A7 1.94488 0.00015 -0.00074 0.00218 0.00143 1.94631
A8 1.94167 -0.00016 0.00089 -0.00227 -0.00138 1.94029
A9 1.93761 0.00049 0.00077 0.00184 0.00261 1.94023
A10 1.88872 -0.00013 0.00035 -0.00211 -0.00176 1.88696
A11 1.88725 -0.00022 -0.00093 0.00044 -0.00049 1.88676
A12 1.86055 -0.00015 -0.00038 -0.00021 -0.00059 1.85997
D1 3.13500 0.00021 0.00109 0.00804 0.00912 -3.13906
D2 0.00294 -0.00001 -0.00326 -0.00001 -0.00326 -0.00033
D3 -0.00193 -0.00004 -0.00061 0.00342 0.00280 0.00088
D4 -3.13399 -0.00026 -0.00496 -0.00463 -0.00958 3.13961
D5 -0.01003 0.00023 0.01242 -0.00303 0.00940 -0.00064
D6 2.09940 0.00004 0.01297 -0.00579 0.00718 2.10659
D7 -2.11482 0.00007 0.01358 -0.00633 0.00725 -2.10757
D8 3.14083 0.00001 0.00820 -0.01086 -0.00265 3.13818
D9 -1.03292 -0.00017 0.00875 -0.01362 -0.00487 -1.03779
D10 1.03604 -0.00014 0.00936 -0.01415 -0.00480 1.03124
Item Value Threshold Converged?
Maximum Force 0.000487 0.000450 NO
RMS Force 0.000170 0.000300 YES
Maximum Displacement 0.007342 0.001800 NO
RMS Displacement 0.003087 0.001200 NO
Predicted change in Energy=-6.026537D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.886666 0.521482 0.280563
2 1 0 -2.751554 -0.191392 -0.530913
3 1 0 -3.811538 0.443874 0.845892
4 6 0 -1.963150 1.439913 0.565245
5 1 0 -2.143631 2.131074 1.390120
6 6 0 -0.660742 1.612771 -0.162813
7 1 0 -0.552712 0.882284 -0.971756
8 1 0 -0.579712 2.618199 -0.597518
9 1 0 0.193070 1.496336 0.518542
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.088549 0.000000
3 H 1.086742 1.850059 0.000000
4 C 1.333207 2.117617 2.118347 0.000000
5 H 2.091412 3.074702 2.434079 1.091191 0.000000
6 C 2.518378 2.786036 3.508749 1.502070 2.208891
7 H 2.673167 2.486369 3.757126 2.159319 3.109495
8 H 3.238716 3.551780 4.154012 2.157377 2.575624
9 H 3.239097 3.552547 4.153519 2.157463 2.573464
6 7 8 9
6 C 0.000000
7 H 1.095295 0.000000
8 H 1.098372 1.776003 0.000000
9 H 1.098542 1.776017 1.761067 0.000000
Stoichiometry C3H6
Framework group C1[X(C3H6)]
Deg. of freedom 21
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.282854 0.220472 0.000150
2 1 0 -1.304630 1.308802 -0.000466
3 1 0 -2.245259 -0.284288 -0.001142
4 6 0 -0.133862 -0.455737 0.000590
5 1 0 -0.164024 -1.546510 -0.001212
6 6 0 1.234868 0.162963 -0.000090
7 1 0 1.181198 1.256942 -0.001657
8 1 0 1.811804 -0.149385 0.880821
9 1 0 1.811998 -0.151750 -0.880244
---------------------------------------------------------------------
Rotational constants (GHZ): 46.7573987 9.2485122 8.1084755
Standard basis: 6-31G(d) (6D, 7F)
There are 57 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 70.5843758485 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 3166360.
SCF Done: E(RB+HF-LYP) = -117.907555738 A.U. after 8 cycles
Convg = 0.3168D-08 -V/T = 2.0105
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.000042920 -0.000132712 0.000000004
2 1 -0.000065284 0.000050828 0.000010668
3 1 -0.000030272 0.000012741 -0.000029742
4 6 0.000188634 -0.000080915 0.000112543
5 1 -0.000047754 0.000051319 -0.000078745
6 6 -0.000033099 -0.000015538 0.000059546
7 1 -0.000015030 0.000058646 0.000037583
8 1 0.000066319 0.000039203 -0.000046829
9 1 -0.000020594 0.000016429 -0.000065029
-------------------------------------------------------------------
Cartesian Forces: Max 0.000188634 RMS 0.000065912
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000149866 RMS 0.000051265
Search for a local minimum.
Step number 9 out of a maximum of 41
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 7 8 9
Trust test= 8.30D-01 RLast= 2.15D-02 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00235 0.01724 0.02646 0.03354 0.06257
Eigenvalues --- 0.06537 0.07107 0.13402 0.15967 0.16080
Eigenvalues --- 0.16334 0.16475 0.19008 0.24975 0.35015
Eigenvalues --- 0.35751 0.36806 0.37229 0.37265 0.37327
Eigenvalues --- 0.650781000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
RFO step: Lambda=-6.32551559D-07.
Quartic linear search produced a step of -0.14478.
Iteration 1 RMS(Cart)= 0.00101304 RMS(Int)= 0.00000119
Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000064
Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.05706 -0.00005 0.00005 -0.00017 -0.00012 2.05694
R2 2.05364 0.00001 -0.00001 0.00004 0.00003 2.05367
R3 2.51940 0.00015 0.00001 0.00023 0.00024 2.51963
R4 2.06205 -0.00001 0.00002 -0.00008 -0.00007 2.06199
R5 2.83850 0.00002 0.00002 0.00006 0.00008 2.83858
R6 4.17420 -0.00001 0.00019 -0.00052 -0.00033 4.17387
R7 2.06981 -0.00007 0.00001 -0.00016 -0.00015 2.06966
R8 2.07562 0.00006 -0.00007 0.00020 0.00013 2.07575
R9 2.07594 -0.00006 -0.00002 -0.00007 -0.00009 2.07585
A1 2.03383 -0.00004 0.00008 -0.00034 -0.00026 2.03357
A2 2.12274 0.00004 -0.00015 0.00046 0.00031 2.12306
A3 2.12662 0.00000 0.00006 -0.00012 -0.00006 2.12656
A4 2.07509 -0.00005 0.00010 -0.00037 -0.00027 2.07482
A5 2.18512 0.00007 -0.00023 0.00077 0.00055 2.18566
A6 2.02298 -0.00002 0.00013 -0.00040 -0.00027 2.02271
A7 1.94631 -0.00002 -0.00021 0.00024 0.00003 1.94635
A8 1.94029 0.00009 0.00020 0.00017 0.00037 1.94066
A9 1.94023 0.00004 -0.00038 0.00078 0.00040 1.94063
A10 1.88696 -0.00004 0.00026 -0.00061 -0.00036 1.88660
A11 1.88676 -0.00001 0.00007 -0.00029 -0.00022 1.88654
A12 1.85997 -0.00006 0.00009 -0.00036 -0.00028 1.85969
D1 -3.13906 -0.00008 -0.00132 -0.00146 -0.00278 3.14134
D2 -0.00033 -0.00002 0.00047 -0.00038 0.00010 -0.00023
D3 0.00088 0.00000 -0.00041 -0.00051 -0.00091 -0.00004
D4 3.13961 0.00007 0.00139 0.00058 0.00197 3.14158
D5 -0.00064 -0.00002 -0.00136 0.00208 0.00071 0.00008
D6 2.10659 -0.00003 -0.00104 0.00158 0.00054 2.10713
D7 -2.10757 -0.00002 -0.00105 0.00175 0.00070 -2.10687
D8 3.13818 0.00004 0.00038 0.00313 0.00352 -3.14149
D9 -1.03779 0.00003 0.00070 0.00264 0.00334 -1.03444
D10 1.03124 0.00004 0.00069 0.00281 0.00350 1.03474
Item Value Threshold Converged?
Maximum Force 0.000150 0.000450 YES
RMS Force 0.000051 0.000300 YES
Maximum Displacement 0.002196 0.001800 NO
RMS Displacement 0.001013 0.001200 YES
Predicted change in Energy=-4.637353D-07
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.886566 0.520772 0.281090
2 1 0 -2.752137 -0.192074 -0.530440
3 1 0 -3.811953 0.444251 0.845752
4 6 0 -1.962811 1.439213 0.565550
5 1 0 -2.144343 2.131793 1.388958
6 6 0 -0.660534 1.612852 -0.162637
7 1 0 -0.552673 0.883310 -0.972347
8 1 0 -0.579293 2.618662 -0.596595
9 1 0 0.193674 1.495762 0.518031
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.088485 0.000000
3 H 1.086758 1.849871 0.000000
4 C 1.333332 2.117859 2.118440 0.000000
5 H 2.091329 3.074713 2.433885 1.091156 0.000000
6 C 2.518879 2.787085 3.509120 1.502110 2.208718
7 H 2.673872 2.487845 3.757814 2.159316 3.109322
8 H 3.239596 3.553289 4.154338 2.157731 2.574654
9 H 3.239540 3.553292 4.154290 2.157750 2.574756
6 7 8 9
6 C 0.000000
7 H 1.095215 0.000000
8 H 1.098441 1.775765 0.000000
9 H 1.098494 1.775770 1.760901 0.000000
Stoichiometry C3H6
Framework group C1[X(C3H6)]
Deg. of freedom 21
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.283147 0.220391 0.000030
2 1 0 1.305608 1.308645 -0.000142
3 1 0 2.245380 -0.284733 0.000034
4 6 0 0.133835 -0.455519 -0.000011
5 1 0 0.163950 -1.546260 -0.000074
6 6 0 -1.235075 0.162882 -0.000005
7 1 0 -1.181697 1.256795 -0.000042
8 1 0 -1.812376 -0.150538 -0.880382
9 1 0 -1.812309 -0.150435 0.880519
---------------------------------------------------------------------
Rotational constants (GHZ): 46.7781421 9.2447439 8.1061235
Standard basis: 6-31G(d) (6D, 7F)
There are 57 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 70.5796950651 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
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)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 3166360.
SCF Done: E(RB+HF-LYP) = -117.907556176 A.U. after 11 cycles
Convg = 0.7102D-08 -V/T = 2.0105
S**2 = 0.0000
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000019691 0.000017905 -0.000016562
2 1 -0.000002277 -0.000005700 0.000011197
3 1 0.000002853 0.000003301 0.000001630
4 6 0.000038287 0.000008773 -0.000019463
5 1 -0.000010042 -0.000003532 0.000013647
6 6 -0.000020098 -0.000036251 0.000018737
7 1 -0.000014577 -0.000001376 0.000005417
8 1 0.000002108 0.000010768 -0.000003224
9 1 -0.000015944 0.000006113 -0.000011380
-------------------------------------------------------------------
Cartesian Forces: Max 0.000038287 RMS 0.000015219
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000050818 RMS 0.000014090
Search for a local minimum.
Step number 10 out of a maximum of 41
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorX and points 7 8 9 10
Trust test= 9.45D-01 RLast= 7.14D-03 DXMaxT set to 1.00D+00
Eigenvalues --- 0.00233 0.01692 0.02686 0.03492 0.06287
Eigenvalues --- 0.06552 0.07164 0.13345 0.15817 0.16055
Eigenvalues --- 0.16241 0.16345 0.18815 0.26159 0.35053
Eigenvalues --- 0.35656 0.36330 0.37226 0.37273 0.37473
Eigenvalues --- 0.657251000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
RFO step: Lambda=-2.73460137D-08.
Quartic linear search produced a step of -0.06093.
Iteration 1 RMS(Cart)= 0.00018084 RMS(Int)= 0.00000003
Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
R1 2.05694 0.00000 0.00001 -0.00002 -0.00001 2.05693
R2 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367
R3 2.51963 -0.00002 -0.00001 -0.00001 -0.00002 2.51961
R4 2.06199 0.00001 0.00000 0.00002 0.00002 2.06201
R5 2.83858 -0.00005 0.00000 -0.00014 -0.00015 2.83843
R6 4.17387 0.00000 0.00002 0.00015 0.00017 4.17404
R7 2.06966 -0.00001 0.00001 -0.00004 -0.00003 2.06963
R8 2.07575 0.00001 -0.00001 0.00005 0.00004 2.07579
R9 2.07585 -0.00002 0.00001 -0.00006 -0.00006 2.07580
A1 2.03357 0.00000 0.00002 -0.00004 -0.00002 2.03354
A2 2.12306 0.00001 -0.00002 0.00005 0.00003 2.12309
A3 2.12656 -0.00001 0.00000 -0.00001 -0.00001 2.12655
A4 2.07482 0.00000 0.00002 -0.00006 -0.00004 2.07478
A5 2.18566 -0.00003 -0.00003 -0.00015 -0.00019 2.18548
A6 2.02271 0.00003 0.00002 0.00021 0.00023 2.02293
A7 1.94635 -0.00002 0.00000 -0.00015 -0.00015 1.94620
A8 1.94066 0.00000 -0.00002 0.00005 0.00003 1.94069
A9 1.94063 0.00000 -0.00002 0.00007 0.00005 1.94068
A10 1.88660 0.00001 0.00002 0.00001 0.00003 1.88663
A11 1.88654 0.00001 0.00001 0.00007 0.00008 1.88662
A12 1.85969 0.00000 0.00002 -0.00004 -0.00003 1.85966
D1 3.14134 0.00001 0.00017 0.00010 0.00027 -3.14158
D2 -0.00023 0.00001 -0.00001 0.00030 0.00029 0.00006
D3 -0.00004 0.00000 0.00006 -0.00006 0.00000 -0.00004
D4 3.14158 0.00000 -0.00012 0.00014 0.00002 -3.14158
D5 0.00008 0.00000 -0.00004 0.00008 0.00004 0.00012
D6 2.10713 0.00000 -0.00003 0.00003 0.00000 2.10712
D7 -2.10687 0.00000 -0.00004 0.00005 0.00001 -2.10687
D8 -3.14149 0.00000 -0.00021 0.00028 0.00006 -3.14143
D9 -1.03444 0.00000 -0.00020 0.00022 0.00002 -1.03443
D10 1.03474 0.00000 -0.00021 0.00024 0.00003 1.03477
Item Value Threshold Converged?
Maximum Force 0.000051 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000618 0.001800 YES
RMS Displacement 0.000181 0.001200 YES
Predicted change in Energy=-1.552735D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0885 -DE/DX = 0.0 !
! R2 R(1,3) 1.0868 -DE/DX = 0.0 !
! R3 R(1,4) 1.3333 -DE/DX = 0.0 !
! R4 R(4,5) 1.0912 -DE/DX = 0.0 !
! R5 R(4,6) 1.5021 -DE/DX = -0.0001 !
! R6 R(5,6) 2.2087 -DE/DX = 0.0 !
! R7 R(6,7) 1.0952 -DE/DX = 0.0 !
! R8 R(6,8) 1.0984 -DE/DX = 0.0 !
! R9 R(6,9) 1.0985 -DE/DX = 0.0 !
! A1 A(2,1,3) 116.5149 -DE/DX = 0.0 !
! A2 A(2,1,4) 121.6422 -DE/DX = 0.0 !
! A3 A(3,1,4) 121.843 -DE/DX = 0.0 !
! A4 A(1,4,5) 118.8782 -DE/DX = 0.0 !
! A5 A(1,4,6) 125.2293 -DE/DX = 0.0 !
! A6 A(5,4,6) 115.8925 -DE/DX = 0.0 !
! A7 A(4,6,7) 111.5174 -DE/DX = 0.0 !
! A8 A(4,6,8) 111.1917 -DE/DX = 0.0 !
! A9 A(4,6,9) 111.1899 -DE/DX = 0.0 !
! A10 A(7,6,8) 108.0942 -DE/DX = 0.0 !
! A11 A(7,6,9) 108.0908 -DE/DX = 0.0 !
! A12 A(8,6,9) 106.5522 -DE/DX = 0.0 !
! D1 D(2,1,4,5) -180.0146 -DE/DX = 0.0 !
! D2 D(2,1,4,6) -0.0132 -DE/DX = 0.0 !
! D3 D(3,1,4,5) -0.002 -DE/DX = 0.0 !
! D4 D(3,1,4,6) -180.0007 -DE/DX = 0.0 !
! D5 D(1,4,6,7) 0.0045 -DE/DX = 0.0 !
! D6 D(1,4,6,8) 120.7295 -DE/DX = 0.0 !
! D7 D(1,4,6,9) -120.7149 -DE/DX = 0.0 !
! D8 D(5,4,6,7) -179.9942 -DE/DX = 0.0 !
! D9 D(5,4,6,8) -59.2692 -DE/DX = 0.0 !
! D10 D(5,4,6,9) 59.2864 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.886566 0.520772 0.281090
2 1 0 -2.752137 -0.192074 -0.530440
3 1 0 -3.811953 0.444251 0.845752
4 6 0 -1.962811 1.439213 0.565550
5 1 0 -2.144343 2.131793 1.388958
6 6 0 -0.660534 1.612852 -0.162637
7 1 0 -0.552673 0.883310 -0.972347
8 1 0 -0.579293 2.618662 -0.596595
9 1 0 0.193674 1.495762 0.518031
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.088485 0.000000
3 H 1.086758 1.849871 0.000000
4 C 1.333332 2.117859 2.118440 0.000000
5 H 2.091329 3.074713 2.433885 1.091156 0.000000
6 C 2.518879 2.787085 3.509120 1.502110 2.208718
7 H 2.673872 2.487845 3.757814 2.159316 3.109322
8 H 3.239596 3.553289 4.154338 2.157731 2.574654
9 H 3.239540 3.553292 4.154290 2.157750 2.574756
6 7 8 9
6 C 0.000000
7 H 1.095215 0.000000
8 H 1.098441 1.775765 0.000000
9 H 1.098494 1.775770 1.760901 0.000000
Stoichiometry C3H6
Framework group C1[X(C3H6)]
Deg. of freedom 21
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.283147 0.220391 0.000030
2 1 0 1.305608 1.308645 -0.000142
3 1 0 2.245380 -0.284733 0.000034
4 6 0 0.133835 -0.455519 -0.000011
5 1 0 0.163950 -1.546260 -0.000074
6 6 0 -1.235075 0.162882 -0.000005
7 1 0 -1.181697 1.256795 -0.000042
8 1 0 -1.812376 -0.150538 -0.880382
9 1 0 -1.812309 -0.150435 0.880519
---------------------------------------------------------------------
Rotational constants (GHZ): 46.7781421 9.2447439 8.1061235
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -10.18721 -10.18053 -10.17308 -0.77956 -0.68039
Alpha occ. eigenvalues -- -0.55024 -0.46153 -0.41594 -0.40851 -0.36820
Alpha occ. eigenvalues -- -0.34221 -0.24980
Alpha virt. eigenvalues -- 0.02829 0.11375 0.13537 0.15052 0.17564
Alpha virt. eigenvalues -- 0.18030 0.19318 0.28666 0.37764 0.49918
Alpha virt. eigenvalues -- 0.52896 0.53534 0.60960 0.63546 0.65819
Alpha virt. eigenvalues -- 0.67898 0.73393 0.77884 0.85932 0.87530
Alpha virt. eigenvalues -- 0.89415 0.91114 0.94557 0.96470 1.12249
Alpha virt. eigenvalues -- 1.22515 1.33554 1.40117 1.52795 1.72309
Alpha virt. eigenvalues -- 1.77485 1.88319 1.96959 2.03237 2.08026
Alpha virt. eigenvalues -- 2.21385 2.31036 2.32215 2.44273 2.48939
Alpha virt. eigenvalues -- 2.76477 2.85698 4.10554 4.20468 4.39325
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.986469 0.368740 0.367633 0.701634 -0.045580 -0.040312
2 H 0.368740 0.576981 -0.044221 -0.034755 0.006186 -0.012486
3 H 0.367633 -0.044221 0.570506 -0.026808 -0.008823 0.005566
4 C 0.701634 -0.034755 -0.026808 4.734643 0.371047 0.391687
5 H -0.045580 0.006186 -0.008823 0.371047 0.607061 -0.058239
6 C -0.040312 -0.012486 0.005566 0.391687 -0.058239 5.088179
7 H -0.006003 0.006875 0.000010 -0.034231 0.004780 0.373632
8 H 0.000026 0.000167 -0.000179 -0.031095 -0.000847 0.368116
9 H 0.000024 0.000167 -0.000179 -0.031097 -0.000847 0.368116
7 8 9
1 C -0.006003 0.000026 0.000024
2 H 0.006875 0.000167 0.000167
3 H 0.000010 -0.000179 -0.000179
4 C -0.034231 -0.031095 -0.031097
5 H 0.004780 -0.000847 -0.000847
6 C 0.373632 0.368116 0.368116
7 H 0.559661 -0.028616 -0.028619
8 H -0.028616 0.572709 -0.035934
9 H -0.028619 -0.035934 0.572725
Mulliken atomic charges:
1
1 C -0.332630
2 H 0.132345
3 H 0.136495
4 C -0.041023
5 H 0.125264
6 C -0.484259
7 H 0.152512
8 H 0.155652
9 H 0.155644
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.063790
2 H 0.000000
3 H 0.000000
4 C 0.084241
5 H 0.000000
6 C -0.020451
7 H 0.000000
8 H 0.000000
9 H 0.000000
Sum of Mulliken charges= 0.00000
Electronic spatial extent (au): <R**2>= 197.1204
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.3445 Y= -0.0860 Z= -0.0001 Tot= 0.3550
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -18.9096 YY= -18.7129 ZZ= -21.2958
XY= 0.1257 XZ= -0.0001 YZ= -0.0001
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.7298 YY= 0.9265 ZZ= -1.6564
XY= 0.1257 XZ= -0.0001 YZ= -0.0001
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 1.8170 YYY= 0.2533 ZZZ= -0.0001 XYY= 0.5324
XXY= -0.7237 XXZ= -0.0002 XZZ= -2.2119 YZZ= -0.2410
YYZ= -0.0005 XYZ= -0.0003
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -180.5843 YYYY= -50.3261 ZZZZ= -28.6756 XXXY= -0.7982
XXXZ= 0.0002 YYYX= 0.1070 YYYZ= -0.0002 ZZZX= -0.0003
ZZZY= 0.0000 XXYY= -39.7199 XXZZ= -35.9986 YYZZ= -14.5530
XXYZ= -0.0002 YYXZ= -0.0002 ZZXY= 0.5152
N-N= 7.057969506509D+01 E-N=-4.133095077775D+02 KE= 1.166847049001D+02
1\1\GINC-CX1-50-4-1\FOpt\RB3LYP\6-31G(d)\C3H6\ALASORO\20-Feb-2009\0\\#
opt freq b3lyp/6-31g(d) geom=connectivity\\Propene en dft 6-21G* freq
+opt distort\\0,1\C,-2.8865655766,0.5207719328,0.2810895533\H,-2.75213
73788,-0.1920736141,-0.5304400638\H,-3.811953446,0.4442508117,0.845752
2033\C,-1.9628114204,1.4392130444,0.5655501617\H,-2.1443426444,2.13179
31746,1.3889583626\C,-0.6605337866,1.6128521163,-0.1626365943\H,-0.552
6731802,0.8833102658,-0.972346596\H,-0.5792928091,2.6186617496,-0.5965
950591\H,0.193673822,1.4957623489,0.5180312224\\Version=EM64L-G03RevE.
01\State=1-A\HF=-117.9075562\RMSD=7.102e-09\RMSF=1.522e-05\Thermal=0.\
Dipole=0.1154072,0.0786852,-0.0008641\PG=C01 [X(C3H6)]\\@
SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE:
TO DO IS TO BE -- SOCRATES
TO BE IS TO DO -- SARTRE
OO BE DO BE DO -- SINATRA
Job cpu time: 0 days 0 hours 1 minutes 45.3 seconds.
File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 6 Scr= 1
Normal termination of Gaussian 03 at Fri Feb 20 14:39:22 2009.
Link1: Proceeding to internal job step number 2.
------------------------------------------------------------------
#N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq
------------------------------------------------------------------
1/10=4,29=7,30=1,38=1,40=1,46=1/1,3;
2/40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3;
4/5=1,7=1/1;
5/5=2,38=6/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1/2;
6/7=2,8=2,9=2,10=2,18=1,28=1/1;
7/8=1,10=1,25=1/1,2,3,16;
1/10=4,30=1,46=1/3;
99//99;
--------------------------------------
Propene en dft 6-21G* freq+opt distort
--------------------------------------
Redundant internal coordinates taken from checkpoint file:
/work/alasoro/20fev/aurelie_opt+freq_dft2_distort_propene.chk
Charge = 0 Multiplicity = 1
C,0,-2.8865655766,0.5207719328,0.2810895533
H,0,-2.7521373788,-0.1920736141,-0.5304400638
H,0,-3.811953446,0.4442508117,0.8457522033
C,0,-1.9628114204,1.4392130444,0.5655501617
H,0,-2.1443426444,2.1317931746,1.3889583626
C,0,-0.6605337866,1.6128521163,-0.1626365943
H,0,-0.5526731802,0.8833102658,-0.972346596
H,0,-0.5792928091,2.6186617496,-0.5965950591
H,0,0.193673822,1.4957623489,0.5180312224
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0885 calculate D2E/DX2 analytically !
! R2 R(1,3) 1.0868 calculate D2E/DX2 analytically !
! R3 R(1,4) 1.3333 calculate D2E/DX2 analytically !
! R4 R(4,5) 1.0912 calculate D2E/DX2 analytically !
! R5 R(4,6) 1.5021 calculate D2E/DX2 analytically !
! R6 R(5,6) 2.2087 calculate D2E/DX2 analytically !
! R7 R(6,7) 1.0952 calculate D2E/DX2 analytically !
! R8 R(6,8) 1.0984 calculate D2E/DX2 analytically !
! R9 R(6,9) 1.0985 calculate D2E/DX2 analytically !
! A1 A(2,1,3) 116.5149 calculate D2E/DX2 analytically !
! A2 A(2,1,4) 121.6422 calculate D2E/DX2 analytically !
! A3 A(3,1,4) 121.843 calculate D2E/DX2 analytically !
! A4 A(1,4,5) 118.8782 calculate D2E/DX2 analytically !
! A5 A(1,4,6) 125.2293 calculate D2E/DX2 analytically !
! A6 A(5,4,6) 115.8925 calculate D2E/DX2 analytically !
! A7 A(4,6,7) 111.5174 calculate D2E/DX2 analytically !
! A8 A(4,6,8) 111.1917 calculate D2E/DX2 analytically !
! A9 A(4,6,9) 111.1899 calculate D2E/DX2 analytically !
! A10 A(7,6,8) 108.0942 calculate D2E/DX2 analytically !
! A11 A(7,6,9) 108.0908 calculate D2E/DX2 analytically !
! A12 A(8,6,9) 106.5522 calculate D2E/DX2 analytically !
! D1 D(2,1,4,5) 179.9854 calculate D2E/DX2 analytically !
! D2 D(2,1,4,6) -0.0132 calculate D2E/DX2 analytically !
! D3 D(3,1,4,5) -0.002 calculate D2E/DX2 analytically !
! D4 D(3,1,4,6) 179.9993 calculate D2E/DX2 analytically !
! D5 D(1,4,6,7) 0.0045 calculate D2E/DX2 analytically !
! D6 D(1,4,6,8) 120.7295 calculate D2E/DX2 analytically !
! D7 D(1,4,6,9) -120.7149 calculate D2E/DX2 analytically !
! D8 D(5,4,6,7) -179.9942 calculate D2E/DX2 analytically !
! D9 D(5,4,6,8) -59.2692 calculate D2E/DX2 analytically !
! D10 D(5,4,6,9) 59.2864 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
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.886566 0.520772 0.281090
2 1 0 -2.752137 -0.192074 -0.530440
3 1 0 -3.811953 0.444251 0.845752
4 6 0 -1.962811 1.439213 0.565550
5 1 0 -2.144343 2.131793 1.388958
6 6 0 -0.660534 1.612852 -0.162637
7 1 0 -0.552673 0.883310 -0.972347
8 1 0 -0.579293 2.618662 -0.596595
9 1 0 0.193674 1.495762 0.518031
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.088485 0.000000
3 H 1.086758 1.849871 0.000000
4 C 1.333332 2.117859 2.118440 0.000000
5 H 2.091329 3.074713 2.433885 1.091156 0.000000
6 C 2.518879 2.787085 3.509120 1.502110 2.208718
7 H 2.673872 2.487845 3.757814 2.159316 3.109322
8 H 3.239596 3.553289 4.154338 2.157731 2.574654
9 H 3.239540 3.553292 4.154290 2.157750 2.574756
6 7 8 9
6 C 0.000000
7 H 1.095215 0.000000
8 H 1.098441 1.775765 0.000000
9 H 1.098494 1.775770 1.760901 0.000000
Stoichiometry C3H6
Framework group C1[X(C3H6)]
Deg. of freedom 21
Full point group C1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.283147 0.220391 0.000030
2 1 0 1.305608 1.308645 -0.000142
3 1 0 2.245380 -0.284733 0.000034
4 6 0 0.133835 -0.455519 -0.000011
5 1 0 0.163950 -1.546260 -0.000074
6 6 0 -1.235075 0.162882 -0.000005
7 1 0 -1.181697 1.256795 -0.000042
8 1 0 -1.812376 -0.150538 -0.880382
9 1 0 -1.812309 -0.150435 0.880519
---------------------------------------------------------------------
Rotational constants (GHZ): 46.7781421 9.2447439 8.1061235
Standard basis: 6-31G(d) (6D, 7F)
There are 57 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
12 alpha electrons 12 beta electrons
nuclear repulsion energy 70.5796950651 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
Initial guess read from the checkpoint file:
/work/alasoro/20fev/aurelie_opt+freq_dft2_distort_propene.chk
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq= 3166360.
SCF Done: E(RB+HF-LYP) = -117.907556176 A.U. after 1 cycles
Convg = 0.1157D-08 -V/T = 2.0105
S**2 = 0.0000
Range of M.O.s used for correlation: 1 57
NBasis= 57 NAE= 12 NBE= 12 NFC= 0 NFV= 0
NROrb= 57 NOA= 12 NOB= 12 NVA= 45 NVB= 45
Symmetrizing basis deriv contribution to polar:
IMax=3 JMax=2 DiffMx= 0.00D+00
G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=2.
FoFDir/FoFCou used for L=0 through L=2.
DoAtom=TTTTTTTTT
Differentiating once with respect to electric field.
with respect to dipole field.
Differentiating once with respect to nuclear coordinates.
Store integrals in memory, NReq= 2187697.
There are 30 degrees of freedom in the 1st order CPHF.
27 vectors were produced by pass 0.
AX will form 27 AO Fock derivatives at one time.
27 vectors were produced by pass 1.
27 vectors were produced by pass 2.
27 vectors were produced by pass 3.
27 vectors were produced by pass 4.
6 vectors were produced by pass 5.
2 vectors were produced by pass 6.
Inv2: IOpt= 1 Iter= 1 AM= 1.68D-15 Conv= 1.00D-12.
Inverted reduced A of dimension 143 with in-core refinement.
Isotropic polarizability for W= 0.000000 31.42 Bohr**3.
End of Minotr Frequency-dependent properties file 721 does not exist.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -10.18721 -10.18053 -10.17308 -0.77956 -0.68039
Alpha occ. eigenvalues -- -0.55024 -0.46153 -0.41594 -0.40851 -0.36820
Alpha occ. eigenvalues -- -0.34221 -0.24980
Alpha virt. eigenvalues -- 0.02829 0.11375 0.13537 0.15052 0.17564
Alpha virt. eigenvalues -- 0.18030 0.19318 0.28666 0.37764 0.49918
Alpha virt. eigenvalues -- 0.52896 0.53534 0.60960 0.63546 0.65819
Alpha virt. eigenvalues -- 0.67898 0.73393 0.77884 0.85932 0.87530
Alpha virt. eigenvalues -- 0.89415 0.91114 0.94557 0.96470 1.12249
Alpha virt. eigenvalues -- 1.22515 1.33554 1.40117 1.52795 1.72309
Alpha virt. eigenvalues -- 1.77485 1.88319 1.96959 2.03237 2.08026
Alpha virt. eigenvalues -- 2.21385 2.31036 2.32215 2.44273 2.48939
Alpha virt. eigenvalues -- 2.76477 2.85698 4.10554 4.20468 4.39325
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 4.986469 0.368740 0.367633 0.701634 -0.045580 -0.040312
2 H 0.368740 0.576981 -0.044221 -0.034755 0.006186 -0.012486
3 H 0.367633 -0.044221 0.570506 -0.026808 -0.008823 0.005566
4 C 0.701634 -0.034755 -0.026808 4.734643 0.371047 0.391687
5 H -0.045580 0.006186 -0.008823 0.371047 0.607061 -0.058239
6 C -0.040312 -0.012486 0.005566 0.391687 -0.058239 5.088179
7 H -0.006003 0.006875 0.000010 -0.034231 0.004780 0.373632
8 H 0.000026 0.000167 -0.000179 -0.031095 -0.000847 0.368116
9 H 0.000024 0.000167 -0.000179 -0.031097 -0.000847 0.368116
7 8 9
1 C -0.006003 0.000026 0.000024
2 H 0.006875 0.000167 0.000167
3 H 0.000010 -0.000179 -0.000179
4 C -0.034231 -0.031095 -0.031097
5 H 0.004780 -0.000847 -0.000847
6 C 0.373632 0.368116 0.368116
7 H 0.559661 -0.028616 -0.028619
8 H -0.028616 0.572709 -0.035934
9 H -0.028619 -0.035934 0.572725
Mulliken atomic charges:
1
1 C -0.332630
2 H 0.132345
3 H 0.136495
4 C -0.041023
5 H 0.125264
6 C -0.484259
7 H 0.152512
8 H 0.155652
9 H 0.155644
Sum of Mulliken charges= 0.00000
Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.063790
2 H 0.000000
3 H 0.000000
4 C 0.084241
5 H 0.000000
6 C -0.020451
7 H 0.000000
8 H 0.000000
9 H 0.000000
Sum of Mulliken charges= 0.00000
APT atomic charges:
1
1 C -0.105641
2 H 0.015603
3 H 0.018587
4 C 0.087475
5 H -0.015466
6 C 0.066971
7 H -0.017362
8 H -0.025075
9 H -0.025092
Sum of APT charges= 0.00000
APT Atomic charges with hydrogens summed into heavy atoms:
1
1 C -0.071450
2 H 0.000000
3 H 0.000000
4 C 0.072008
5 H 0.000000
6 C -0.000558
7 H 0.000000
8 H 0.000000
9 H 0.000000
Sum of APT charges= 0.00000
Electronic spatial extent (au): <R**2>= 197.1204
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.3445 Y= -0.0860 Z= -0.0001 Tot= 0.3550
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -18.9096 YY= -18.7129 ZZ= -21.2958
XY= 0.1257 XZ= -0.0001 YZ= -0.0001
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.7298 YY= 0.9265 ZZ= -1.6564
XY= 0.1257 XZ= -0.0001 YZ= -0.0001
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 1.8170 YYY= 0.2533 ZZZ= -0.0001 XYY= 0.5324
XXY= -0.7237 XXZ= -0.0002 XZZ= -2.2119 YZZ= -0.2410
YYZ= -0.0005 XYZ= -0.0003
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -180.5843 YYYY= -50.3261 ZZZZ= -28.6756 XXXY= -0.7982
XXXZ= 0.0002 YYYX= 0.1070 YYYZ= -0.0002 ZZZX= -0.0003
ZZZY= 0.0000 XXYY= -39.7199 XXZZ= -35.9986 YYZZ= -14.5530
XXYZ= -0.0002 YYXZ= -0.0002 ZZXY= 0.5152
N-N= 7.057969506509D+01 E-N=-4.133095080201D+02 KE= 1.166847050244D+02
Exact polarizability: 43.381 4.103 31.924 0.000 0.000 18.947
Approx polarizability: 59.376 10.251 44.307 0.001 0.000 25.182
Full mass-weighted force constant matrix:
Low frequencies --- -16.4342 -13.8500 -0.0006 -0.0003 0.0006 16.5837
Low frequencies --- 210.6112 423.9132 588.7276
Diagonal vibrational polarizability:
0.5004389 0.3396868 2.6387835
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3
A A A
Frequencies -- 210.6022 423.9126 588.7269
Red. masses -- 1.1619 1.9626 1.2006
Frc consts -- 0.0304 0.2078 0.2452
IR Inten -- 0.4499 0.9571 9.8566
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.07 -0.15 0.06 0.00 0.00 0.00 0.03
2 1 0.00 0.00 0.23 -0.55 0.07 0.00 0.00 0.00 -0.43
3 1 0.00 0.00 0.05 0.03 0.41 0.00 0.00 0.00 0.65
4 6 0.00 0.00 -0.10 0.01 -0.19 0.00 0.00 0.00 -0.13
5 1 0.00 0.00 -0.24 0.04 -0.19 0.00 0.00 0.00 0.37
6 6 0.00 0.00 0.01 0.14 0.06 0.00 0.00 0.00 0.01
7 1 0.00 0.00 -0.47 0.50 0.04 0.00 0.00 0.00 0.23
8 1 -0.26 -0.39 0.33 0.03 0.27 -0.01 -0.25 0.15 0.12
9 1 0.26 0.39 0.33 0.03 0.27 0.01 0.25 -0.15 0.12
4 5 6
A A A
Frequencies -- 932.7615 936.2462 955.6173
Red. masses -- 2.4271 1.3402 1.1542
Frc consts -- 1.2442 0.6921 0.6210
IR Inten -- 1.7666 38.3648 4.1962
Atom AN X Y Z X Y Z X Y Z
1 6 0.18 -0.03 0.00 0.00 0.00 0.17 -0.01 0.07 0.00
2 1 -0.29 -0.01 0.00 0.00 0.00 -0.67 0.43 0.06 0.00
3 1 0.45 0.48 0.00 0.00 0.00 -0.72 -0.20 -0.30 0.00
4 6 0.12 -0.11 0.00 0.00 0.00 -0.05 0.01 -0.02 0.00
5 1 0.10 -0.12 0.00 0.00 0.00 0.03 0.41 0.00 0.00
6 6 -0.26 0.06 0.00 0.00 0.00 -0.01 -0.06 -0.07 0.00
7 1 -0.10 0.06 0.00 0.00 0.00 0.02 0.48 -0.09 0.00
8 1 -0.33 0.23 -0.01 -0.04 0.01 0.01 -0.19 0.29 -0.04
9 1 -0.33 0.23 0.01 0.03 -0.01 0.01 -0.19 0.29 0.04
7 8 9
A A A
Frequencies -- 1035.1398 1081.7888 1203.1504
Red. masses -- 1.0482 1.5231 1.8070
Frc consts -- 0.6617 1.0502 1.5412
IR Inten -- 10.4593 0.4817 0.3407
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.07 -0.07 0.00
2 1 0.00 0.00 0.50 0.00 0.00 -0.01 -0.35 -0.05 0.00
3 1 0.00 0.00 -0.38 0.00 0.00 -0.08 0.26 0.30 0.00
4 6 0.00 0.00 -0.04 0.00 0.00 0.15 -0.09 0.17 0.00
5 1 0.00 0.00 0.73 0.00 0.00 -0.35 -0.36 0.16 0.00
6 6 0.00 0.00 -0.04 0.00 0.00 -0.15 0.02 -0.15 0.00
7 1 0.00 0.00 0.05 0.00 0.00 0.31 0.59 -0.18 0.00
8 1 -0.17 0.08 0.04 -0.56 0.16 0.17 -0.04 0.20 -0.08
9 1 0.17 -0.08 0.04 0.56 -0.16 0.17 -0.04 0.20 0.08
10 11 12
A A A
Frequencies -- 1338.1218 1435.0992 1473.3520
Red. masses -- 1.2466 1.2041 1.2236
Frc consts -- 1.3151 1.4610 1.5650
IR Inten -- 0.3270 0.8188 0.7783
Atom AN X Y Z X Y Z X Y Z
1 6 0.04 0.11 0.00 0.00 0.00 0.00 -0.01 -0.03 0.00
2 1 0.43 0.11 0.00 -0.25 -0.01 0.00 0.54 -0.03 0.00
3 1 0.01 0.03 0.00 -0.12 -0.21 0.00 0.32 0.56 0.00
4 6 0.00 -0.09 0.00 0.03 0.03 0.00 -0.11 -0.01 0.00
5 1 -0.87 -0.12 0.00 -0.07 0.03 0.00 0.26 0.00 0.00
6 6 0.00 -0.03 0.00 0.11 -0.06 0.00 0.08 0.01 0.00
7 1 0.03 -0.03 0.00 -0.51 -0.02 0.00 -0.09 0.01 0.00
8 1 -0.06 0.04 0.01 -0.41 0.31 0.19 -0.23 -0.07 0.21
9 1 -0.06 0.04 -0.01 -0.41 0.31 -0.19 -0.23 -0.07 -0.21
13 14 15
A A A
Frequencies -- 1509.6294 1523.9787 1738.3496
Red. masses -- 1.0453 1.0538 4.3455
Frc consts -- 1.4036 1.4420 7.7369
IR Inten -- 6.0991 10.0078 9.7790
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.03 0.02 0.00 0.32 0.17 0.00
2 1 0.00 0.00 0.01 -0.21 0.02 0.00 -0.43 0.23 0.00
3 1 0.00 0.00 0.00 -0.09 -0.20 0.00 0.04 -0.44 0.00
4 6 0.00 0.00 -0.02 0.01 0.01 0.00 -0.38 -0.15 0.00
5 1 0.00 0.00 0.04 -0.06 0.01 0.00 0.37 -0.17 0.00
6 6 0.00 0.00 -0.06 0.00 0.05 0.00 0.06 0.00 0.00
7 1 0.00 0.00 0.72 0.43 0.01 0.00 -0.19 0.01 0.00
8 1 0.13 -0.47 0.05 -0.31 -0.38 0.34 0.16 0.01 -0.07
9 1 -0.13 0.47 0.05 -0.31 -0.38 -0.34 0.16 0.01 0.07
16 17 18
A A A
Frequencies -- 3032.3074 3078.9822 3116.5896
Red. masses -- 1.0374 1.1000 1.0987
Frc consts -- 5.6199 6.1438 6.2875
IR Inten -- 27.1638 27.0816 10.4383
Atom AN X Y Z X Y Z X Y Z
1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
2 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00
3 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.04 -0.02 0.00
4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00
5 1 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.30 0.00
6 6 -0.05 0.00 0.00 0.00 0.00 0.09 0.03 0.08 0.00
7 1 -0.03 -0.42 0.00 0.00 0.00 0.02 -0.05 -0.86 0.00
8 1 0.32 0.18 0.52 -0.37 -0.21 -0.56 -0.14 -0.07 -0.23
9 1 0.32 0.19 -0.52 0.37 0.21 -0.56 -0.14 -0.06 0.23
19 20 21
A A A
Frequencies -- 3145.2132 3156.7773 3234.8910
Red. masses -- 1.0807 1.0708 1.1154
Frc consts -- 6.2990 6.2871 6.8773
IR Inten -- 38.1781 3.8733 23.7673
Atom AN X Y Z X Y Z X Y Z
1 6 -0.02 -0.01 0.00 -0.05 -0.05 0.00 -0.06 0.08 0.00
2 1 0.00 0.24 0.00 0.01 0.76 0.00 -0.02 -0.60 0.00
3 1 0.28 -0.15 0.00 0.46 -0.26 0.00 0.70 -0.36 0.00
4 6 0.00 -0.07 0.00 0.01 0.03 0.00 0.00 0.01 0.00
5 1 -0.03 0.87 0.00 0.01 -0.36 0.00 0.00 -0.12 0.00
6 6 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 0.00
7 1 0.01 0.26 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00
8 1 0.05 0.02 0.08 -0.02 -0.01 -0.03 0.00 0.00 0.00
9 1 0.05 0.02 -0.08 -0.02 -0.01 0.03 0.00 0.00 0.00
-------------------
- Thermochemistry -
-------------------
Temperature 298.150 Kelvin. Pressure 1.00000 Atm.
Atom 1 has atomic number 6 and mass 12.00000
Atom 2 has atomic number 1 and mass 1.00783
Atom 3 has atomic number 1 and mass 1.00783
Atom 4 has atomic number 6 and mass 12.00000
Atom 5 has atomic number 1 and mass 1.00783
Atom 6 has atomic number 6 and mass 12.00000
Atom 7 has atomic number 1 and mass 1.00783
Atom 8 has atomic number 1 and mass 1.00783
Atom 9 has atomic number 1 and mass 1.00783
Molecular mass: 42.04695 amu.
Principal axes and moments of inertia in atomic units:
1 2 3
EIGENVALUES -- 38.58087 195.21809 222.63925
X 1.00000 -0.00306 0.00000
Y 0.00306 1.00000 -0.00001
Z 0.00000 0.00001 1.00000
This molecule is an asymmetric top.
Rotational symmetry number 1.
Rotational temperatures (Kelvin) 2.24499 0.44368 0.38903
Rotational constants (GHZ): 46.77814 9.24474 8.10612
Zero-point vibrational energy 210251.1 (Joules/Mol)
50.25122 (Kcal/Mol)
Warning -- explicit consideration of 3 degrees of freedom as
vibrations may cause significant error
Vibrational temperatures: 303.01 609.91 847.05 1342.03 1347.05
(Kelvin) 1374.92 1489.33 1556.45 1731.06 1925.26
2064.79 2119.82 2172.02 2192.66 2501.09
4362.81 4429.96 4484.07 4525.25 4541.89
4654.28
Zero-point correction= 0.080080 (Hartree/Particle)
Thermal correction to Energy= 0.084157
Thermal correction to Enthalpy= 0.085101
Thermal correction to Gibbs Free Energy= 0.055078
Sum of electronic and zero-point Energies= -117.827476
Sum of electronic and thermal Energies= -117.823399
Sum of electronic and thermal Enthalpies= -117.822455
Sum of electronic and thermal Free Energies= -117.852478
E (Thermal) CV S
KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin
Total 52.809 12.917 63.188
Electronic 0.000 0.000 0.000
Translational 0.889 2.981 37.136
Rotational 0.889 2.981 22.044
Vibrational 51.032 6.956 4.009
Vibration 1 0.643 1.825 2.038
Vibration 2 0.786 1.418 0.879
Vibration 3 0.946 1.056 0.469
Q Log10(Q) Ln(Q)
Total Bot 0.463314D-25 -25.334125 -58.333978
Total V=0 0.316395D+12 11.500230 26.480258
Vib (Bot) 0.294934D-36 -36.530275 -84.114067
Vib (Bot) 1 0.942860D+00 -0.025553 -0.058838
Vib (Bot) 2 0.412970D+00 -0.384082 -0.884381
Vib (Bot) 3 0.256568D+00 -0.590798 -1.360363
Vib (V=0) 0.201409D+01 0.304080 0.700169
Vib (V=0) 1 0.156723D+01 0.195133 0.449311
Vib (V=0) 2 0.114849D+01 0.060129 0.138451
Vib (V=0) 3 0.106198D+01 0.026118 0.060140
Electronic 0.100000D+01 0.000000 0.000000
Translational 0.107166D+08 7.030057 16.187304
Rotational 0.146586D+05 4.166093 9.592784
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 0.000019690 0.000017911 -0.000016555
2 1 -0.000002276 -0.000005709 0.000011187
3 1 0.000002848 0.000003299 0.000001631
4 6 0.000038300 0.000008787 -0.000019458
5 1 -0.000010043 -0.000003538 0.000013642
6 6 -0.000020106 -0.000036254 0.000018740
7 1 -0.000014576 -0.000001376 0.000005417
8 1 0.000002108 0.000010767 -0.000003224
9 1 -0.000015945 0.000006113 -0.000011380
-------------------------------------------------------------------
Cartesian Forces: Max 0.000038300 RMS 0.000015220
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal Forces: Max 0.000050825 RMS 0.000014091
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- analytic derivatives used.
Eigenvalues --- 0.00246 0.01908 0.03217 0.03907 0.05249
Eigenvalues --- 0.05934 0.06238 0.10933 0.11729 0.12545
Eigenvalues --- 0.14684 0.14685 0.16326 0.23881 0.33019
Eigenvalues --- 0.33108 0.33872 0.34667 0.35883 0.36391
Eigenvalues --- 0.643951000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
Eigenvalues --- 1000.00000
Angle between quadratic step and forces= 51.54 degrees.
Linear search not attempted -- first point.
Iteration 1 RMS(Cart)= 0.00016006 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
(Linear) (Quad) (Total)
R1 2.05694 0.00000 0.00000 -0.00001 -0.00001 2.05693
R2 2.05367 0.00000 0.00000 0.00000 0.00000 2.05367
R3 2.51963 -0.00002 0.00000 -0.00002 -0.00002 2.51961
R4 2.06199 0.00001 0.00000 0.00002 0.00002 2.06201
R5 2.83858 -0.00005 0.00000 -0.00016 -0.00016 2.83842
R6 4.17387 0.00000 0.00000 0.00018 0.00018 4.17405
R7 2.06966 -0.00001 0.00000 -0.00002 -0.00002 2.06963
R8 2.07575 0.00001 0.00000 0.00004 0.00004 2.07580
R9 2.07585 -0.00002 0.00000 -0.00006 -0.00006 2.07580
A1 2.03357 0.00000 0.00000 -0.00004 -0.00004 2.03353
A2 2.12306 0.00001 0.00000 0.00006 0.00006 2.12311
A3 2.12656 -0.00001 0.00000 -0.00002 -0.00002 2.12654
A4 2.07482 0.00000 0.00000 -0.00008 -0.00008 2.07474
A5 2.18566 -0.00003 0.00000 -0.00016 -0.00016 2.18550
A6 2.02271 0.00003 0.00000 0.00024 0.00024 2.02294
A7 1.94635 -0.00002 0.00000 -0.00014 -0.00014 1.94621
A8 1.94066 0.00000 0.00000 0.00003 0.00003 1.94069
A9 1.94063 0.00000 0.00000 0.00006 0.00006 1.94069
A10 1.88660 0.00001 0.00000 0.00002 0.00002 1.88662
A11 1.88654 0.00001 0.00000 0.00008 0.00008 1.88662
A12 1.85969 0.00000 0.00000 -0.00005 -0.00005 1.85964
D1 3.14134 0.00001 0.00000 0.00025 0.00025 -3.14159
D2 -0.00023 0.00001 0.00000 0.00023 0.00023 0.00000
D3 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000
D4 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159
D5 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000
D6 2.10713 0.00000 0.00000 -0.00012 -0.00012 2.10700
D7 -2.10687 0.00000 0.00000 -0.00013 -0.00013 -2.10700
D8 -3.14149 0.00000 0.00000 -0.00010 -0.00010 -3.14159
D9 -1.03444 0.00000 0.00000 -0.00015 -0.00015 -1.03459
D10 1.03474 0.00000 0.00000 -0.00015 -0.00015 1.03459
Item Value Threshold Converged?
Maximum Force 0.000051 0.000450 YES
RMS Force 0.000014 0.000300 YES
Maximum Displacement 0.000488 0.001800 YES
RMS Displacement 0.000160 0.001200 YES
Predicted change in Energy=-1.547020D-08
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.0885 -DE/DX = 0.0 !
! R2 R(1,3) 1.0868 -DE/DX = 0.0 !
! R3 R(1,4) 1.3333 -DE/DX = 0.0 !
! R4 R(4,5) 1.0912 -DE/DX = 0.0 !
! R5 R(4,6) 1.5021 -DE/DX = -0.0001 !
! R6 R(5,6) 2.2087 -DE/DX = 0.0 !
! R7 R(6,7) 1.0952 -DE/DX = 0.0 !
! R8 R(6,8) 1.0984 -DE/DX = 0.0 !
! R9 R(6,9) 1.0985 -DE/DX = 0.0 !
! A1 A(2,1,3) 116.5149 -DE/DX = 0.0 !
! A2 A(2,1,4) 121.6422 -DE/DX = 0.0 !
! A3 A(3,1,4) 121.843 -DE/DX = 0.0 !
! A4 A(1,4,5) 118.8782 -DE/DX = 0.0 !
! A5 A(1,4,6) 125.2293 -DE/DX = 0.0 !
! A6 A(5,4,6) 115.8925 -DE/DX = 0.0 !
! A7 A(4,6,7) 111.5174 -DE/DX = 0.0 !
! A8 A(4,6,8) 111.1917 -DE/DX = 0.0 !
! A9 A(4,6,9) 111.1899 -DE/DX = 0.0 !
! A10 A(7,6,8) 108.0942 -DE/DX = 0.0 !
! A11 A(7,6,9) 108.0908 -DE/DX = 0.0 !
! A12 A(8,6,9) 106.5522 -DE/DX = 0.0 !
! D1 D(2,1,4,5) -180.0146 -DE/DX = 0.0 !
! D2 D(2,1,4,6) -0.0132 -DE/DX = 0.0 !
! D3 D(3,1,4,5) -0.002 -DE/DX = 0.0 !
! D4 D(3,1,4,6) 179.9993 -DE/DX = 0.0 !
! D5 D(1,4,6,7) 0.0045 -DE/DX = 0.0 !
! D6 D(1,4,6,8) 120.7295 -DE/DX = 0.0 !
! D7 D(1,4,6,9) -120.7149 -DE/DX = 0.0 !
! D8 D(5,4,6,7) -179.9942 -DE/DX = 0.0 !
! D9 D(5,4,6,8) -59.2692 -DE/DX = 0.0 !
! D10 D(5,4,6,9) 59.2864 -DE/DX = 0.0 !
--------------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
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When I told the people of Northern Ireland that I was
an atheist, a woman in the audience stood up and said,
"Yes, but is it the God of the Catholics or the God
of the Protestants in whom you don't believe?"
-- Quentin Crisp
Job cpu time: 0 days 0 hours 1 minutes 0.4 seconds.
File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 6 Scr= 1
Normal termination of Gaussian 03 at Fri Feb 20 14:40:26 2009.
