Entering Gaussian System, Link 0=g09
Input=ETOH-DON-HO2.com
Output=ETOH-DON-HO2.log
Initial command:
/share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107761/Gau-12040.inp -scrdir=/scratch/cmayne2/107761/
Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12061.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc.
All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision A.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009.
******************************************
Gaussian 09: AM64L-G09RevA.01 8-May-2009
31-Aug-2015
******************************************
%chk=ETOH-DON-HO2.chk
%nproc=1
Will use up to 1 processors via shared memory.
%mem=1GB
--------------------------------------------------------------
# HF/6-31G* Opt=(Z-matrix,MaxCycles=100) Geom=PrintInputOrient
--------------------------------------------------------------
1/6=100,10=7,18=40,38=1/1,3;
2/9=2000,12=2,17=6,18=5,29=3,40=1/2;
3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/29=1/1,2,3,16;
1/6=100,10=7,18=40/3(2);
2/9=2000,29=3/2;
99//99;
2/9=2000,29=3/2;
3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/6=100,18=40/3(-5);
2/9=2000,29=3/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
---------------------------------------------------------------
simtype="Geometry optimization" ETOH-DON-HO2
---------------------------------------------------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C1 -0.029 0.004 -0.005
H2 -0.497 0.933 0.338
H3 -0.347 -0.799 0.666
H4 -0.392 -0.212 -1.012
C5 1.485 0.138 -0.017
H6 1.862 0.344 0.995
H7 1.949 -0.791 -0.356
O8 1.933 1.133 -0.94
H9 1.574 1.984 -0.636
x H9 1. O8 90. C5 dih 0
Ow H9 rAH x 90. O8 180. 0
H1w Ow 0.9572 H9 127.74 x 0. 0
H2w Ow 0.9572 H9 127.74 x 180. 0
Variables:
rAH 2.
dih 0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
---------------------- ----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! rAH 2.0 estimate D2E/DX2 !
! dih 0.0 estimate D2E/DX2 !
------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 100 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 9 1.000000( 9) 8 90.000( 20) 5 0.000( 30) 0
11 10 O 9 2.000000( 10) 10 90.000( 21) 8 180.000( 31) 0
12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 9 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 1.133719 1.523025 0.134490
11 8 0 0.835596 3.734367 -0.010722
12 1 0 0.286016 3.898187 0.755671
13 1 0 0.952557 4.596057 -0.410775
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 1.918023 1.746079 2.804787 2.579258 1.436886
11 O 3.829256 3.121711 4.733699 4.252454 3.654535
12 H 3.980270 3.095141 4.740497 4.525263 4.021640
13 H 4.713290 4.009971 5.652870 5.028590 4.506976
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 1.631248 2.501994 1.394811 1.000000 0.000000
11 O 3.682333 4.673097 2.972367 2.000000 2.236068
12 H 3.895285 5.098019 3.637872 2.694394 2.597279
13 H 4.569823 5.478712 3.637872 2.694394 3.126286
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.388679 1.023823 -0.190549
2 1 0 -0.460157 1.594424 -0.081113
3 1 0 -2.183080 1.575366 0.320237
4 1 0 -1.629480 0.960318 -1.253778
5 6 0 -1.232758 -0.372111 0.390272
6 1 0 -1.001652 -0.319570 1.463835
7 1 0 -2.161261 -0.937461 0.282941
8 8 0 -0.249399 -1.141151 -0.305602
9 1 0 0.601987 -0.686560 -0.187336
10 8 0 2.353148 0.248461 0.055917
11 1 0 2.523737 1.056087 0.540552
12 1 0 3.208533 -0.011353 -0.286201
---------------------------------------------------------------------
Rotational constants (GHZ): 9.6065185 2.9792543 2.4534199
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 129.9968107958 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 1-A.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.092251222 A.U. after 12 cycles
Convg = 0.5098D-08 -V/T = 2.0024
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -20.59064 -20.52330 -11.25637 -11.20566 -1.37188
Alpha occ. eigenvalues -- -1.31720 -0.99408 -0.82536 -0.73590 -0.66512
Alpha occ. eigenvalues -- -0.60762 -0.59701 -0.57562 -0.52859 -0.52302
Alpha occ. eigenvalues -- -0.50419 -0.45659 -0.41293
Alpha virt. eigenvalues -- 0.18077 0.26178 0.28229 0.30798 0.32162
Alpha virt. eigenvalues -- 0.32740 0.35498 0.35872 0.42532 0.46588
Alpha virt. eigenvalues -- 0.74233 0.76298 0.80520 0.82848 0.90941
Alpha virt. eigenvalues -- 0.93353 1.00676 1.09345 1.12603 1.13555
Alpha virt. eigenvalues -- 1.14669 1.17853 1.19308 1.20800 1.21483
Alpha virt. eigenvalues -- 1.23947 1.29341 1.33056 1.36262 1.38858
Alpha virt. eigenvalues -- 1.41784 1.62023 1.64644 1.74241 1.80806
Alpha virt. eigenvalues -- 1.86575 2.00440 2.03376 2.06447 2.13322
Alpha virt. eigenvalues -- 2.13692 2.23628 2.29312 2.43730 2.49424
Alpha virt. eigenvalues -- 2.55807 2.59559 2.65673 2.72565 2.77161
Alpha virt. eigenvalues -- 2.90385 2.92489 3.00646 3.22102 4.03847
Alpha virt. eigenvalues -- 4.32954 4.61422 4.83801
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.165934 0.385247 0.370353 0.387519 0.341871 -0.055462
2 H 0.385247 0.558419 -0.027822 -0.028671 -0.035303 -0.004523
3 H 0.370353 -0.027822 0.561762 -0.024336 -0.032497 0.001244
4 H 0.387519 -0.028671 -0.024336 0.525004 -0.034955 0.004817
5 C 0.341871 -0.035303 -0.032497 -0.034955 4.731230 0.395785
6 H -0.055462 -0.004523 0.001244 0.004817 0.395785 0.609133
7 H -0.045934 0.004266 -0.000844 -0.004509 0.409654 -0.039647
8 O -0.051286 -0.000637 0.003221 0.002050 0.231024 -0.037124
9 H -0.003165 0.002513 -0.000014 -0.000317 -0.023824 -0.003744
10 O -0.000545 0.001314 0.000006 0.000003 0.000754 0.000115
11 H 0.000097 0.000108 -0.000002 -0.000002 -0.000069 -0.000011
12 H 0.000014 -0.000011 0.000000 0.000000 -0.000020 -0.000004
7 8 9 10 11 12
1 C -0.045934 -0.051286 -0.003165 -0.000545 0.000097 0.000014
2 H 0.004266 -0.000637 0.002513 0.001314 0.000108 -0.000011
3 H -0.000844 0.003221 -0.000014 0.000006 -0.000002 0.000000
4 H -0.004509 0.002050 -0.000317 0.000003 -0.000002 0.000000
5 C 0.409654 0.231024 -0.023824 0.000754 -0.000069 -0.000020
6 H -0.039647 -0.037124 -0.003744 0.000115 -0.000011 -0.000004
7 H 0.553414 -0.039786 0.004970 -0.000008 0.000002 0.000000
8 O -0.039786 8.436467 0.248833 -0.006100 0.000299 0.000291
9 H 0.004970 0.248833 0.268214 0.014911 -0.000311 -0.000192
10 O -0.000008 -0.006100 0.014911 8.339253 0.264631 0.266105
11 H 0.000002 0.000299 -0.000311 0.264631 0.304908 -0.016879
12 H 0.000000 0.000291 -0.000192 0.266105 -0.016879 0.299332
Mulliken atomic charges:
1
1 C -0.494643
2 H 0.145100
3 H 0.148928
4 H 0.173397
5 C 0.016349
6 H 0.129421
7 H 0.158420
8 O -0.787254
9 H 0.492127
10 O -0.880440
11 H 0.447230
12 H 0.451365
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.027218
5 C 0.304190
8 O -0.295127
10 O 0.018155
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): = 509.7383
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 2.8523 Y= 2.7790 Z= 1.1526 Tot= 4.1457
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -12.6470 YY= -28.6099 ZZ= -26.7578
XY= 2.2694 XZ= -0.4259 YZ= 0.4729
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 10.0246 YY= -5.9383 ZZ= -4.0862
XY= 2.2694 XZ= -0.4259 YZ= 0.4729
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 58.0316 YYY= 3.9677 ZZZ= -0.2203 XYY= 10.5184
XXY= 4.4757 XXZ= -1.2709 XZZ= 5.4866 YZZ= 0.3889
YYZ= 2.7207 XYZ= 3.9288
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -247.6945 YYYY= -151.1751 ZZZZ= -50.5219 XXXY= 26.1997
XXXZ= -8.0021 YYYX= 12.3586 YYYZ= 2.9716 ZZZX= 2.3664
ZZZY= 1.6524 XXYY= -80.4964 XXZZ= -75.4183 YYZZ= -33.2347
XXYZ= 10.6103 YYXZ= 2.4702 ZZXY= 2.7781
N-N= 1.299968107958D+02 E-N=-8.023422358800D+02 KE= 2.295462956301D+02
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.004347631 0.000731911 0.000133338
2 1 0.001927403 -0.005242016 -0.002619614
3 1 0.001385997 0.003454911 -0.003385673
4 1 0.000879418 0.001161855 0.005453618
5 6 0.014171609 0.006852707 -0.011937592
6 1 -0.002278402 -0.000431091 -0.007272637
7 1 -0.003724154 0.004756110 0.003767652
8 8 -0.017738009 0.005700338 0.024879312
9 1 0.010232354 -0.017510715 -0.009886907
10 8 -0.006964946 0.014692068 0.006582812
11 1 0.005776079 -0.003944604 -0.007282110
12 1 0.000680283 -0.010221472 0.001567800
-------------------------------------------------------------------
Cartesian Forces: Max 0.024879312 RMS 0.008508477
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.004348( 1) 0.000732( 14) 0.000133( 27)
2 H 0.001927( 2) -0.005242( 15) -0.002620( 28)
3 H 0.001386( 3) 0.003455( 16) -0.003386( 29)
4 H 0.000879( 4) 0.001162( 17) 0.005454( 30)
5 C 0.014251( 5) 0.006867( 18) -0.011883( 31)
6 H -0.002278( 6) -0.000431( 19) -0.007273( 32)
7 H -0.003724( 7) 0.004756( 20) 0.003768( 33)
8 O -0.017998( 8) 0.005749( 21) 0.024436( 34)
9 H 0.009904( 9) -0.017048( 22) -0.008629( 35)
X 9 0.000000( 10) 8 -0.000458( 23) 5 0.000252( 36) 0
10 O 9 0.000920( 11) 10 -0.000458( 24) 8 0.000575( 37) 0
11 H 11 -0.009822( 12) 9 -0.004231( 25) 10 0.000147( 38) 0
12 H 11 -0.009774( 13) 9 -0.006232( 26) 10 0.000104( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.024436015 RMS 0.007650763
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 1 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
The second derivative matrix:
rAH dih
rAH 0.04307
dih 0.00000 0.00000
Eigenvalues --- 0.00000 0.04307
RFO step: Lambda=-2.61497321D-04 EMin= 4.81208554D-17
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.312
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.77945 0.00092 0.00000 0.00662 0.00662 3.78607
dih 0.00000 0.00025 0.00000 0.29993 0.29993 0.29993
Item Value Threshold Converged?
Maximum Force 0.000920 0.000450 NO
RMS Force 0.000674 0.000300 NO
Maximum Displacement 0.299927 0.001800 NO
RMS Displacement 0.212132 0.001200 NO
Predicted change in Energy=-8.059046D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 9 1.000000( 9) 8 90.000( 20) 5 17.185( 30) 0
11 10 O 9 2.003502( 10) 10 90.000( 21) 8 180.000( 31) 0
12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 9 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 1.395183 1.586981 0.264222
11 8 0 0.834303 3.737432 -0.009627
12 1 0 0.482638 3.949663 0.854966
13 1 0 0.753350 4.550711 -0.507881
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 2.146301 2.003370 2.981532 2.838855 1.478749
11 O 3.831949 3.123788 4.736155 4.255183 3.657783
12 H 4.070574 3.213597 4.824294 4.644351 4.036562
13 H 4.640855 3.920041 5.586427 4.924365 4.499810
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 1.515571 2.519163 1.394811 1.000000 0.000000
11 O 3.685216 4.676454 2.975869 2.003502 2.239201
12 H 3.863037 5.107891 3.641297 2.697755 2.600766
13 H 4.602626 5.475995 3.641297 2.697755 3.129183
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.386661 1.026996 -0.192050
2 1 0 -0.456641 1.595154 -0.082621
3 1 0 -2.179789 1.581074 0.317970
4 1 0 -1.627159 0.963354 -1.255339
5 6 0 -1.234791 -0.368924 0.389877
6 1 0 -1.004022 -0.316212 1.463504
7 1 0 -2.164778 -0.931830 0.282549
8 8 0 -0.253214 -1.141149 -0.304984
9 1 0 0.599351 -0.688784 -0.186675
10 8 0 2.356007 0.243287 0.057095
11 1 0 2.581313 0.907721 0.708246
12 1 0 3.158094 0.123983 -0.451484
---------------------------------------------------------------------
Rotational constants (GHZ): 9.5913256 2.9698644 2.4540089
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 129.9489422698 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.092369050 A.U. after 12 cycles
Convg = 0.4451D-08 -V/T = 2.0024
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.004522238 0.000980282 0.000325190
2 1 0.002070769 -0.005234137 -0.002720287
3 1 0.001421672 0.003369011 -0.003413131
4 1 0.000910607 0.001091090 0.005422326
5 6 0.013932642 0.006708076 -0.012054258
6 1 -0.002235311 -0.000444043 -0.007207796
7 1 -0.003655902 0.004781059 0.003786054
8 8 -0.017720101 0.005826671 0.024879793
9 1 0.010266353 -0.017499598 -0.009887459
10 8 -0.006896415 0.014627256 0.006578875
11 1 0.004281896 -0.004343294 -0.008041206
12 1 0.002146029 -0.009862371 0.002331898
-------------------------------------------------------------------
Cartesian Forces: Max 0.024879793 RMS 0.008497533
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.004522( 1) 0.000980( 14) 0.000325( 27)
2 H 0.002071( 2) -0.005234( 15) -0.002720( 28)
3 H 0.001422( 3) 0.003369( 16) -0.003413( 29)
4 H 0.000911( 4) 0.001091( 17) 0.005422( 30)
5 C 0.014082( 5) 0.006735( 18) -0.011953( 31)
6 H -0.002235( 6) -0.000444( 19) -0.007208( 32)
7 H -0.003656( 7) 0.004781( 20) 0.003786( 33)
8 O -0.017881( 8) 0.005951( 21) 0.024342( 34)
9 H 0.009809( 9) -0.017229( 22) -0.008581( 35)
X 9 0.000000( 10) 8 -0.000786( 23) 5 0.000472( 36) 0
10 O 9 0.000814( 11) 10 -0.000786( 24) 8 0.000048( 37) 0
11 H 11 -0.009799( 12) 9 -0.004342( 25) 10 0.000382( 38) 0
12 H 11 -0.009775( 13) 9 -0.006203( 26) 10 0.000090( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.024341807 RMS 0.007640690
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 2 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 1 2
DE= -1.18D-04 DEPred=-8.06D-05 R= 1.46D+00
SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
Trust test= 1.46D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
The second derivative matrix:
rAH dih
rAH 0.04305
dih -0.00031 -0.00073
Eigenvalues --- -0.00074 0.04306
RFO step: Lambda=-9.73776469D-04 EMin=-7.36028442D-04
Skip linear search -- no minimum in search direction.
Maximum step size ( 0.505) exceeded in Quadratic search.
-- Step size scaled by 0.504
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.78607 0.00081 0.00000 0.01282 0.01282 3.79889
dih 0.29993 0.00047 0.00000 0.50438 0.50438 0.80430
Item Value Threshold Converged?
Maximum Force 0.000814 0.000450 NO
RMS Force 0.000665 0.000300 NO
Maximum Displacement 0.504375 0.001800 NO
RMS Displacement 0.356762 0.001200 NO
Predicted change in Energy=-3.401739D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 9 1.000000( 9) 8 90.000( 20) 5 46.083( 30) 0
11 10 O 9 2.010285( 10) 10 90.000( 21) 8 180.000( 31) 0
12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 9 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 1.858175 1.770021 0.298589
11 8 0 0.831799 3.743369 -0.007506
12 1 0 0.830596 4.094152 0.883101
13 1 0 0.400383 4.418095 -0.531774
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 2.602389 2.499801 3.405533 3.272513 1.703628
11 O 3.837168 3.127819 4.740917 4.260473 3.664075
12 H 4.272818 3.471675 5.037539 4.860976 4.109691
13 H 4.466105 3.702390 5.404750 4.721892 4.445289
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 1.586990 2.644913 1.394811 1.000000 0.000000
11 O 3.690805 4.682957 2.982652 2.010285 2.245272
12 H 3.891009 5.162451 3.647932 2.704267 2.607519
13 H 4.589729 5.437259 3.647932 2.704267 3.134798
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.384249 1.035158 -0.172067
2 1 0 -0.451650 1.597397 -0.054336
3 1 0 -2.174195 1.583618 0.348845
4 1 0 -1.626724 0.991044 -1.235897
5 6 0 -1.237375 -0.371305 0.385234
6 1 0 -1.004659 -0.338258 1.459227
7 1 0 -2.169916 -0.928329 0.269694
8 8 0 -0.260205 -1.135456 -0.324604
9 1 0 0.594463 -0.688819 -0.199876
10 8 0 2.361413 0.234565 0.057987
11 1 0 2.732754 0.571841 0.873206
12 1 0 3.020001 0.435515 -0.606929
---------------------------------------------------------------------
Rotational constants (GHZ): 9.5631840 2.9554043 2.4525961
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 129.8601456646 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.092636319 A.U. after 12 cycles
Convg = 0.8398D-08 -V/T = 2.0024
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.004742894 0.001298085 0.000485335
2 1 0.002352905 -0.005233299 -0.002661102
3 1 0.001443992 0.003299814 -0.003458943
4 1 0.000963077 0.000918970 0.005327282
5 6 0.013643351 0.006562595 -0.012001487
6 1 -0.002265676 -0.000452694 -0.007184679
7 1 -0.003585213 0.004803110 0.003767812
8 8 -0.017716048 0.006061300 0.024888301
9 1 0.010275823 -0.017445386 -0.009923148
10 8 -0.006793199 0.014498063 0.006464294
11 1 0.001572541 -0.005564610 -0.008306476
12 1 0.004851343 -0.008745949 0.002602811
-------------------------------------------------------------------
Cartesian Forces: Max 0.024888301 RMS 0.008474843
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.004743( 1) 0.001298( 14) 0.000485( 27)
2 H 0.002353( 2) -0.005233( 15) -0.002661( 28)
3 H 0.001444( 3) 0.003300( 16) -0.003459( 29)
4 H 0.000963( 4) 0.000919( 17) 0.005327( 30)
5 C 0.013793( 5) 0.006589( 18) -0.011900( 31)
6 H -0.002266( 6) -0.000453( 19) -0.007185( 32)
7 H -0.003585( 7) 0.004803( 20) 0.003768( 33)
8 O -0.017608( 8) 0.006339( 21) 0.024238( 34)
9 H 0.009649( 9) -0.017562( 22) -0.008614( 35)
X 9 0.000000( 10) 8 -0.000823( 23) 5 0.000473( 36) 0
10 O 9 0.000538( 11) 10 -0.000823( 24) 8 -0.000933( 37) 0
11 H 11 -0.009770( 12) 9 -0.004730( 25) 10 0.000553( 38) 0
12 H 11 -0.009777( 13) 9 -0.006055( 26) 10 -0.000080( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.024238083 RMS 0.007626641
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 3 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 2 3
DE= -2.67D-04 DEPred=-3.40D-04 R= 7.86D-01
SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00
Trust test= 7.86D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01
The second derivative matrix:
rAH dih
rAH 0.04305
dih -0.00042 0.00001
Eigenvalues --- 0.00000 0.04305
RFO step: Lambda=-4.31165917D-06 EMin= 1.25078132D-06
Quartic linear search produced a step of 0.99338.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.79889 0.00054 0.01273 -0.00105 0.01168 3.81057
dih 0.80430 0.00047 0.50104 -0.71259 -0.21155 0.59275
Item Value Threshold Converged?
Maximum Force 0.000538 0.000450 NO
RMS Force 0.000507 0.000300 NO
Maximum Displacement 0.211552 0.001800 NO
RMS Displacement 0.149818 0.001200 NO
Predicted change in Energy=-9.781890D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 9 1.000000( 9) 8 90.000( 20) 5 33.962( 30) 0
11 10 O 9 2.016465( 10) 10 90.000( 21) 8 180.000( 31) 0
12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 9 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 1.666044 1.683683 0.313388
11 8 0 0.829517 3.748778 -0.005574
12 1 0 0.682881 4.034207 0.896235
13 1 0 0.543535 4.488858 -0.541044
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 2.407463 2.289736 3.215649 3.096096 1.590933
11 O 3.841928 3.131500 4.745259 4.265297 3.669810
12 H 4.190653 3.364704 4.947075 4.777762 4.081400
13 H 4.552921 3.807828 5.496494 4.816128 4.482292
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 1.515831 2.579186 1.394811 1.000000 0.000000
11 O 3.695901 4.688883 2.988833 2.016465 2.250807
12 H 3.875268 5.143323 3.653979 2.710201 2.613673
13 H 4.612768 5.466852 3.653979 2.710201 3.139918
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.385380 1.032951 -0.183475
2 1 0 -0.452710 1.596100 -0.070765
3 1 0 -2.175514 1.586779 0.331440
4 1 0 -1.627194 0.978289 -1.246965
5 6 0 -1.239223 -0.367921 0.387920
6 1 0 -1.007177 -0.324223 1.461677
7 1 0 -2.171836 -0.925834 0.277350
8 8 0 -0.261803 -1.139362 -0.313641
9 1 0 0.592901 -0.691719 -0.192832
10 8 0 2.365360 0.236589 0.057697
11 1 0 2.669996 0.720403 0.825390
12 1 0 3.090698 0.292213 -0.564415
---------------------------------------------------------------------
Rotational constants (GHZ): 9.5657255 2.9487785 2.4450029
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 129.8014032431 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.092535170 A.U. after 11 cycles
Convg = 0.6137D-08 -V/T = 2.0024
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.004668627 0.001201067 0.000441037
2 1 0.002243675 -0.005225204 -0.002716060
3 1 0.001446345 0.003316492 -0.003442404
4 1 0.000943203 0.000990402 0.005370307
5 6 0.013702219 0.006560254 -0.012001226
6 1 -0.002236551 -0.000447995 -0.007192746
7 1 -0.003599691 0.004810614 0.003770554
8 8 -0.017732423 0.006082789 0.024889892
9 1 0.010253301 -0.017418964 -0.009882129
10 8 -0.006763591 0.014383942 0.006460795
11 1 0.002701741 -0.004969752 -0.008381156
12 1 0.003710397 -0.009283646 0.002683137
-------------------------------------------------------------------
Cartesian Forces: Max 0.024889892 RMS 0.008468576
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.004669( 1) 0.001201( 14) 0.000441( 27)
2 H 0.002244( 2) -0.005225( 15) -0.002716( 28)
3 H 0.001446( 3) 0.003316( 16) -0.003442( 29)
4 H 0.000943( 4) 0.000990( 17) 0.005370( 30)
5 C 0.013869( 5) 0.006590( 18) -0.011888( 31)
6 H -0.002237( 6) -0.000448( 19) -0.007193( 32)
7 H -0.003600( 7) 0.004811( 20) 0.003771( 33)
8 O -0.017727( 8) 0.006306( 21) 0.024270( 34)
9 H 0.009730( 9) -0.017542( 22) -0.008613( 35)
X 9 0.000000( 10) 8 -0.000905( 23) 5 0.000526( 36) 0
10 O 9 0.000482( 11) 10 -0.000905( 24) 8 -0.000573( 37) 0
11 H 11 -0.009792( 12) 9 -0.004515( 25) 10 0.000514( 38) 0
12 H 11 -0.009787( 13) 9 -0.006096( 26) 10 0.000012( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.024270044 RMS 0.007637228
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 4 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 2 4 3
DE= 1.01D-04 DEPred=-9.78D-05 R=-1.03D+00
Trust test=-1.03D+00 RLast= 2.12D-01 DXMaxT set to 4.24D-01
The second derivative matrix:
rAH dih
rAH 0.04290
dih 0.00081 0.00023
Eigenvalues --- 0.00021 0.04292
RFO step: Lambda=-4.25811060D-04 EMin= 2.10608471D-04
Skip linear search -- no minimum in search direction.
Maximum step size ( 0.424) exceeded in Quadratic search.
-- Step size scaled by 0.522
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.81057 0.00048 0.00000 -0.00207 -0.00207 3.80850
dih 0.59275 0.00053 0.00000 0.42426 0.42426 1.01701
Item Value Threshold Converged?
Maximum Force 0.000526 0.000450 NO
RMS Force 0.000505 0.000300 NO
Maximum Displacement 0.424259 0.001800 NO
RMS Displacement 0.300000 0.001200 NO
Predicted change in Energy=-1.014459D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 9 1.000000( 9) 8 90.000( 20) 5 58.270( 30) 0
11 10 O 9 2.015370( 10) 10 90.000( 21) 8 180.000( 31) 0
12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 9 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.038566 1.866442 0.241701
11 8 0 0.829921 3.747819 -0.005916
12 1 0 0.965265 4.171588 0.841629
13 1 0 0.261959 4.349559 -0.487123
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 2.793632 2.703642 3.602157 3.435016 1.833268
11 O 3.841084 3.130847 4.744489 4.264442 3.668793
12 H 4.367394 3.588915 5.143893 4.949137 4.156585
13 H 4.381893 3.595793 5.311138 4.637993 4.410678
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 1.707766 2.725301 1.394811 1.000000 0.000000
11 O 3.694997 4.687833 2.987737 2.015370 2.249826
12 H 3.934220 5.198974 3.652907 2.709149 2.612582
13 H 4.560847 5.411899 3.652907 2.709149 3.139011
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.384253 1.038297 -0.158892
2 1 0 -0.450686 1.597890 -0.036319
3 1 0 -2.172679 1.582114 0.369143
4 1 0 -1.628291 1.006222 -1.222796
5 6 0 -1.238602 -0.374413 0.382708
6 1 0 -1.004324 -0.353502 1.456666
7 1 0 -2.172100 -0.928816 0.262384
8 8 0 -0.263527 -1.132096 -0.336877
9 1 0 0.591953 -0.688065 -0.208469
10 8 0 2.365056 0.232254 0.057677
11 1 0 2.810992 0.417072 0.884246
12 1 0 2.950029 0.582521 -0.614150
---------------------------------------------------------------------
Rotational constants (GHZ): 9.5529943 2.9484818 2.4481635
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 129.8031599639 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.092727923 A.U. after 12 cycles
Convg = 0.6286D-08 -V/T = 2.0024
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.004767317 0.001340428 0.000460060
2 1 0.002434597 -0.005231134 -0.002563728
3 1 0.001436772 0.003312745 -0.003469774
4 1 0.000974733 0.000858995 0.005289799
5 6 0.013611815 0.006548105 -0.011873492
6 1 -0.002310333 -0.000448016 -0.007217546
7 1 -0.003583915 0.004805345 0.003740786
8 8 -0.017731705 0.006163701 0.024894844
9 1 0.010250996 -0.017401824 -0.009935881
10 8 -0.006749413 0.014399431 0.006374489
11 1 0.000490737 -0.006228416 -0.007993287
12 1 0.005943033 -0.008119361 0.002293729
-------------------------------------------------------------------
Cartesian Forces: Max 0.024894844 RMS 0.008462003
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.004767( 1) 0.001340( 14) 0.000460( 27)
2 H 0.002435( 2) -0.005231( 15) -0.002564( 28)
3 H 0.001437( 3) 0.003313( 16) -0.003470( 29)
4 H 0.000975( 4) 0.000859( 17) 0.005290( 30)
5 C 0.013718( 5) 0.006567( 18) -0.011801( 31)
6 H -0.002310( 6) -0.000448( 19) -0.007218( 32)
7 H -0.003584( 7) 0.004805( 20) 0.003741( 33)
8 O -0.017510( 8) 0.006495( 21) 0.024229( 34)
9 H 0.009607( 9) -0.017701( 22) -0.008667( 35)
X 9 0.000000( 10) 8 -0.000666( 23) 5 0.000336( 36) 0
10 O 9 0.000373( 11) 10 -0.000666( 24) 8 -0.001238( 37) 0
11 H 11 -0.009766( 12) 9 -0.004927( 25) 10 0.000536( 38) 0
12 H 11 -0.009784( 13) 9 -0.005935( 26) 10 -0.000201( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.024228610 RMS 0.007625226
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 5 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 4 3 5
DE= -9.16D-05 DEPred=-1.01D-04 R= 9.03D-01
SS= 1.41D+00 RLast= 2.13D-01 DXNew= 7.1352D-01 6.3877D-01
Trust test= 9.03D-01 RLast= 2.13D-01 DXMaxT set to 6.39D-01
The second derivative matrix:
rAH dih
rAH 0.04282
dih -0.00026 0.00061
Eigenvalues --- 0.00061 0.04282
RFO step: Lambda=-4.03880964D-07 EMin= 6.12767251D-04
Quartic linear search produced a step of 1.45837.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.80850 0.00037 0.01401 0.00287 0.01688 3.82538
dih 1.01701 0.00034 0.31021 -0.00799 0.30222 1.31923
Item Value Threshold Converged?
Maximum Force 0.000373 0.000450 YES
RMS Force 0.000355 0.000300 NO
Maximum Displacement 0.302219 0.001800 NO
RMS Displacement 0.214034 0.001200 NO
Predicted change in Energy=-7.496876D-05
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 9 1.000000( 9) 8 90.000( 20) 5 75.586( 30) 0
11 10 O 9 2.024305( 10) 10 90.000( 21) 8 180.000( 31) 0
12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 9 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.257082 2.011449 0.093826
11 8 0 0.826622 3.755639 -0.003123
12 1 0 1.127372 4.289171 0.732489
13 1 0 0.093255 4.247616 -0.372395
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 3.043976 2.967767 3.873919 3.631007 2.029336
11 O 3.847972 3.136181 4.750774 4.271420 3.677086
12 H 4.499309 3.749412 5.297894 5.060857 4.233421
13 H 4.261244 3.440892 5.171114 4.531307 4.353413
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 1.936128 2.854992 1.394811 1.000000 0.000000
11 O 3.702369 4.696401 2.996672 2.024305 2.257833
12 H 4.021562 5.260040 3.661649 2.717729 2.621479
13 H 4.498494 5.369517 3.661649 2.717729 3.146419
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.385452 1.040941 -0.142230
2 1 0 -0.450911 1.597668 -0.014157
3 1 0 -2.172047 1.578577 0.394790
4 1 0 -1.631820 1.023504 -1.205937
5 6 0 -1.240438 -0.379117 0.379978
6 1 0 -1.003823 -0.372967 1.453610
7 1 0 -2.174899 -0.930685 0.254223
8 8 0 -0.267880 -1.128252 -0.351860
9 1 0 0.588439 -0.687057 -0.219338
10 8 0 2.371152 0.231436 0.056550
11 1 0 2.926983 0.209885 0.835536
12 1 0 2.847241 0.784656 -0.562739
---------------------------------------------------------------------
Rotational constants (GHZ): 9.5436738 2.9388132 2.4381513
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 129.7102709846 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.092792198 A.U. after 11 cycles
Convg = 0.8656D-08 -V/T = 2.0024
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.004721353 0.001287748 0.000335199
2 1 0.002477012 -0.005225115 -0.002390959
3 1 0.001413164 0.003369909 -0.003471026
4 1 0.000975639 0.000814302 0.005257216
5 6 0.013670833 0.006575935 -0.011632698
6 1 -0.002384745 -0.000434000 -0.007294934
7 1 -0.003611614 0.004802626 0.003693276
8 8 -0.017767037 0.006283861 0.024905353
9 1 0.010192804 -0.017330903 -0.009941966
10 8 -0.006697805 0.014230315 0.006231681
11 1 -0.000831317 -0.007239019 -0.007120785
12 1 0.007284419 -0.007135658 0.001429641
-------------------------------------------------------------------
Cartesian Forces: Max 0.024905353 RMS 0.008443790
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.004721( 1) 0.001288( 14) 0.000335( 27)
2 H 0.002477( 2) -0.005225( 15) -0.002391( 28)
3 H 0.001413( 3) 0.003370( 16) -0.003471( 29)
4 H 0.000976( 4) 0.000814( 17) 0.005257( 30)
5 C 0.013686( 5) 0.006579( 18) -0.011622( 31)
6 H -0.002385( 6) -0.000434( 19) -0.007295( 32)
7 H -0.003612( 7) 0.004803( 20) 0.003693( 33)
8 O -0.017422( 8) 0.006660( 21) 0.024259( 34)
9 H 0.009588( 9) -0.017854( 22) -0.008766( 35)
X 9 0.000000( 10) 8 -0.000367( 23) 5 0.000049( 36) 0
10 O 9 0.000133( 11) 10 -0.000367( 24) 8 -0.001468( 37) 0
11 H 11 -0.009768( 12) 9 -0.005205( 25) 10 0.000442( 38) 0
12 H 11 -0.009800( 13) 9 -0.005693( 26) 10 -0.000393( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.024259038 RMS 0.007629360
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 6 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 5 6
DE= -6.43D-05 DEPred=-7.50D-05 R= 8.57D-01
SS= 1.41D+00 RLast= 3.03D-01 DXNew= 1.0743D+00 9.0807D-01
Trust test= 8.57D-01 RLast= 3.03D-01 DXMaxT set to 9.08D-01
The second derivative matrix:
rAH dih
rAH 0.04275
dih -0.00092 0.00096
Eigenvalues --- 0.00094 0.04277
RFO step: Lambda=-2.14629965D-07 EMin= 9.42729271D-04
Quartic linear search produced a step of 0.16385.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.82538 0.00013 0.00277 0.00211 0.00488 3.83026
dih 1.31923 0.00005 0.04952 -0.00341 0.04611 1.36534
Item Value Threshold Converged?
Maximum Force 0.000133 0.000450 YES
RMS Force 0.000100 0.000300 YES
Maximum Displacement 0.046113 0.001800 NO
RMS Displacement 0.032789 0.001200 NO
Predicted change in Energy=-1.580226D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 9 1.000000( 9) 8 90.000( 20) 5 78.228( 30) 0
11 10 O 9 2.026886( 10) 10 90.000( 21) 8 180.000( 31) 0
12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 9 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.285404 2.033685 0.065025
11 8 0 0.825670 3.757897 -0.002316
12 1 0 1.147858 4.308261 0.711495
13 1 0 0.070864 4.233043 -0.349788
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 3.079122 3.004629 3.913416 3.656716 2.059368
11 O 3.849963 3.137724 4.752590 4.273437 3.679482
12 H 4.519405 3.773254 5.321728 5.076845 4.246816
13 H 4.244249 3.418450 5.150523 4.517872 4.345101
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 1.974629 2.875635 1.394811 1.000000 0.000000
11 O 3.704499 4.698875 2.999253 2.026886 2.260147
12 H 4.038037 5.271038 3.664173 2.720208 2.624048
13 H 4.487903 5.363622 3.664173 2.720208 3.148560
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.385795 1.041274 -0.140299
2 1 0 -0.451029 1.597508 -0.011734
3 1 0 -2.172026 1.578371 0.397793
4 1 0 -1.632545 1.025490 -1.203944
5 6 0 -1.241058 -0.379601 0.379758
6 1 0 -1.004062 -0.375114 1.453314
7 1 0 -2.175742 -0.930679 0.253519
8 8 0 -0.269002 -1.127969 -0.353530
9 1 0 0.587507 -0.687248 -0.220659
10 8 0 2.372889 0.231429 0.056308
11 1 0 2.945360 0.180733 0.821774
12 1 0 2.832566 0.813220 -0.549040
---------------------------------------------------------------------
Rotational constants (GHZ): 9.5418783 2.9359441 2.4352686
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 129.6840326641 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.092793845 A.U. after 8 cycles
Convg = 0.7676D-08 -V/T = 2.0024
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.004706223 0.001269283 0.000307742
2 1 0.002474980 -0.005223232 -0.002363867
3 1 0.001409269 0.003382032 -0.003469701
4 1 0.000974067 0.000812703 0.005255300
5 6 0.013685570 0.006579306 -0.011586997
6 1 -0.002395443 -0.000430907 -0.007310066
7 1 -0.003617800 0.004803345 0.003684517
8 8 -0.017775298 0.006311419 0.024907430
9 1 0.010179408 -0.017314233 -0.009938626
10 8 -0.006683959 0.014183888 0.006203014
11 1 -0.001004718 -0.007393857 -0.006948583
12 1 0.007460146 -0.006979747 0.001259836
-------------------------------------------------------------------
Cartesian Forces: Max 0.024907430 RMS 0.008439470
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.004706( 1) 0.001269( 14) 0.000308( 27)
2 H 0.002475( 2) -0.005223( 15) -0.002364( 28)
3 H 0.001409( 3) 0.003382( 16) -0.003470( 29)
4 H 0.000974( 4) 0.000813( 17) 0.005255( 30)
5 C 0.013686( 5) 0.006579( 18) -0.011587( 31)
6 H -0.002395( 6) -0.000431( 19) -0.007310( 32)
7 H -0.003618( 7) 0.004803( 20) 0.003685( 33)
8 O -0.017416( 8) 0.006691( 21) 0.024268( 34)
9 H 0.009592( 9) -0.017884( 22) -0.008785( 35)
X 9 0.000000( 10) 8 -0.000319( 23) 5 0.000000( 36) 0
10 O 9 0.000079( 11) 10 -0.000319( 24) 8 -0.001483( 37) 0
11 H 11 -0.009771( 12) 9 -0.005242( 25) 10 0.000422( 38) 0
12 H 11 -0.009805( 13) 9 -0.005645( 26) 10 -0.000422( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.024268253 RMS 0.007631332
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 7 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 5 6 7
DE= -1.65D-06 DEPred=-1.58D-06 R= 1.04D+00
SS= 1.41D+00 RLast= 4.64D-02 DXNew= 1.5272D+00 1.3911D-01
Trust test= 1.04D+00 RLast= 4.64D-02 DXMaxT set to 9.08D-01
The second derivative matrix:
rAH dih
rAH 0.04248
dih -0.00234 0.00120
Eigenvalues --- 0.00107 0.04261
RFO step: Lambda=-1.30313712D-07 EMin= 1.07242025D-03
Quartic linear search produced a step of 0.15272.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.83026 0.00008 0.00074 0.00148 0.00223 3.83249
dih 1.36534 0.00000 0.00704 -0.00334 0.00370 1.36904
Item Value Threshold Converged?
Maximum Force 0.000079 0.000450 YES
RMS Force 0.000056 0.000300 YES
Maximum Displacement 0.003698 0.001800 NO
RMS Displacement 0.003054 0.001200 NO
Predicted change in Energy=-8.185112D-08
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 9 1.000000( 9) 8 90.000( 20) 5 78.440( 30) 0
11 10 O 9 2.028065( 10) 10 90.000( 21) 8 180.000( 31) 0
12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 9 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.287610 2.035465 0.062650
11 8 0 0.825234 3.758930 -0.001947
12 1 0 1.149093 4.310641 0.710066
13 1 0 0.068758 4.232728 -0.347621
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 3.081900 3.007541 3.916554 3.658727 2.061771
11 O 3.850873 3.138431 4.753421 4.274359 3.680577
12 H 4.521767 3.775779 5.324346 5.078854 4.248810
13 H 4.243712 3.417362 5.149618 4.517666 4.345325
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 1.977745 2.877295 1.394811 1.000000 0.000000
11 O 3.705473 4.700007 3.000432 2.028065 2.261205
12 H 4.040255 5.272863 3.665328 2.721341 2.625223
13 H 4.487823 5.364068 3.665328 2.721341 3.149539
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.385871 1.041433 -0.140167
2 1 0 -0.450976 1.597457 -0.011627
3 1 0 -2.171948 1.578658 0.398021
4 1 0 -1.632699 1.025781 -1.203796
5 6 0 -1.241401 -0.379512 0.379773
6 1 0 -1.004327 -0.375157 1.453313
7 1 0 -2.176212 -0.930381 0.253559
8 8 0 -0.269558 -1.128033 -0.353640
9 1 0 0.587055 -0.687506 -0.220797
10 8 0 2.373693 0.231302 0.056273
11 1 0 2.947515 0.178224 0.820565
12 1 0 2.832144 0.815243 -0.547935
---------------------------------------------------------------------
Rotational constants (GHZ): 9.5408622 2.9344337 2.4341023
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 129.6717989533 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.092793990 A.U. after 6 cycles
Convg = 0.9758D-08 -V/T = 2.0024
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.004704442 0.001268209 0.000304431
2 1 0.002474667 -0.005222308 -0.002361595
3 1 0.001409468 0.003383363 -0.003469587
4 1 0.000973847 0.000812715 0.005255377
5 6 0.013683742 0.006575083 -0.011577213
6 1 -0.002396025 -0.000430264 -0.007312660
7 1 -0.003617836 0.004804780 0.003682609
8 8 -0.017777737 0.006324978 0.024908006
9 1 0.010175734 -0.017307854 -0.009935999
10 8 -0.006676331 0.014163329 0.006194368
11 1 -0.001020202 -0.007405775 -0.006935490
12 1 0.007475114 -0.006966256 0.001247754
-------------------------------------------------------------------
Cartesian Forces: Max 0.024908006 RMS 0.008437580
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.004704( 1) 0.001268( 14) 0.000304( 27)
2 H 0.002475( 2) -0.005222( 15) -0.002362( 28)
3 H 0.001409( 3) 0.003383( 16) -0.003470( 29)
4 H 0.000974( 4) 0.000813( 17) 0.005255( 30)
5 C 0.013682( 5) 0.006575( 18) -0.011578( 31)
6 H -0.002396( 6) -0.000430( 19) -0.007313( 32)
7 H -0.003618( 7) 0.004805( 20) 0.003683( 33)
8 O -0.017416( 8) 0.006706( 21) 0.024269( 34)
9 H 0.009594( 9) -0.017897( 22) -0.008789( 35)
X 9 0.000000( 10) 8 -0.000315( 23) 5 -0.000004( 36) 0
10 O 9 0.000057( 11) 10 -0.000315( 24) 8 -0.001487( 37) 0
11 H 11 -0.009773( 12) 9 -0.005241( 25) 10 0.000420( 38) 0
12 H 11 -0.009806( 13) 9 -0.005637( 26) 10 -0.000424( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.024269025 RMS 0.007632087
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 8 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 6 7 8
DE= -1.45D-07 DEPred=-8.19D-08 R= 1.77D+00
Trust test= 1.77D+00 RLast= 4.32D-03 DXMaxT set to 9.08D-01
The second derivative matrix:
rAH dih
rAH 0.03502
dih -0.00894 0.00271
Eigenvalues --- 0.00040 0.03733
RFO step: Lambda=-1.11385913D-07 EMin= 3.99199135D-04
Quartic linear search produced a step of 1.79345.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.83249 0.00006 0.00400 -0.00340 0.00060 3.83309
dih 1.36904 0.00000 0.00663 -0.01542 -0.00879 1.36025
Item Value Threshold Converged?
Maximum Force 0.000057 0.000450 YES
RMS Force 0.000041 0.000300 YES
Maximum Displacement 0.008785 0.001800 NO
RMS Displacement 0.006227 0.001200 NO
Predicted change in Energy=-8.677166D-08
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 9 1.000000( 9) 8 90.000( 20) 5 77.937( 30) 0
11 10 O 9 2.028384( 10) 10 90.000( 21) 8 180.000( 31) 0
12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 9 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.282352 2.031237 0.068277
11 8 0 0.825116 3.759209 -0.001848
12 1 0 1.144995 4.307719 0.714424
13 1 0 0.072620 4.236207 -0.351780
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 3.075290 3.000612 3.909093 3.653939 2.056061
11 O 3.851119 3.138621 4.753645 4.274608 3.680873
12 H 4.518610 3.771813 5.320430 5.076490 4.247016
13 H 4.247607 3.422199 5.154151 4.520875 4.347666
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 1.970350 2.873352 1.394811 1.000000 0.000000
11 O 3.705736 4.700312 3.000751 2.028384 2.261491
12 H 4.037807 5.271543 3.665639 2.721647 2.625540
13 H 4.490543 5.365970 3.665639 2.721647 3.149803
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.385843 1.041488 -0.140528
2 1 0 -0.450897 1.597458 -0.012123
3 1 0 -2.171883 1.578949 0.397479
4 1 0 -1.632641 1.025546 -1.204159
5 6 0 -1.241527 -0.379318 0.379836
6 1 0 -1.004485 -0.374670 1.453381
7 1 0 -2.176389 -0.930132 0.253757
8 8 0 -0.269736 -1.128151 -0.353328
9 1 0 0.586917 -0.687668 -0.220589
10 8 0 2.373917 0.231190 0.056307
11 1 0 2.944604 0.183521 0.823298
12 1 0 2.835550 0.809668 -0.550726
---------------------------------------------------------------------
Rotational constants (GHZ): 9.5404537 2.9339079 2.4338774
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 129.6683369966 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.092794020 A.U. after 7 cycles
Convg = 0.5213D-08 -V/T = 2.0024
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.004707132 0.001272389 0.000308934
2 1 0.002475228 -0.005222023 -0.002366608
3 1 0.001410671 0.003381285 -0.003469899
4 1 0.000974129 0.000812954 0.005255811
5 6 0.013678180 0.006570598 -0.011580747
6 1 -0.002393807 -0.000430540 -0.007310905
7 1 -0.003616190 0.004805774 0.003683239
8 8 -0.017777636 0.006329440 0.024907948
9 1 0.010176118 -0.017306792 -0.009934704
10 8 -0.006673437 0.014158040 0.006194453
11 1 -0.000989657 -0.007375925 -0.006970189
12 1 0.007443535 -0.006995200 0.001282667
-------------------------------------------------------------------
Cartesian Forces: Max 0.024907948 RMS 0.008437094
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.004707( 1) 0.001272( 14) 0.000309( 27)
2 H 0.002475( 2) -0.005222( 15) -0.002367( 28)
3 H 0.001411( 3) 0.003381( 16) -0.003470( 29)
4 H 0.000974( 4) 0.000813( 17) 0.005256( 30)
5 C 0.013680( 5) 0.006571( 18) -0.011580( 31)
6 H -0.002394( 6) -0.000431( 19) -0.007311( 32)
7 H -0.003616( 7) 0.004806( 20) 0.003683( 33)
8 O -0.017417( 8) 0.006710( 21) 0.024267( 34)
9 H 0.009595( 9) -0.017901( 22) -0.008788( 35)
X 9 0.000000( 10) 8 -0.000323( 23) 5 0.000005( 36) 0
10 O 9 0.000053( 11) 10 -0.000323( 24) 8 -0.001487( 37) 0
11 H 11 -0.009773( 12) 9 -0.005231( 25) 10 0.000423( 38) 0
12 H 11 -0.009807( 13) 9 -0.005643( 26) 10 -0.000418( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.024267153 RMS 0.007632190
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 9 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 7 8 9
DE= -3.00D-08 DEPred=-8.68D-08 R= 3.46D-01
Trust test= 3.46D-01 RLast= 8.81D-03 DXMaxT set to 9.08D-01
The second derivative matrix:
rAH dih
rAH 0.02513
dih 0.00118 0.00112
Eigenvalues --- 0.00106 0.02519
RFO step: Lambda=-1.15872703D-07 EMin= 1.05706064D-03
Quartic linear search produced a step of -0.13699.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.83309 0.00005 -0.00008 0.00208 0.00200 3.83509
dih 1.36025 0.00000 0.00120 0.00109 0.00229 1.36255
Item Value Threshold Converged?
Maximum Force 0.000053 0.000450 YES
RMS Force 0.000038 0.000300 YES
Maximum Displacement 0.002294 0.001800 NO
RMS Displacement 0.002153 0.001200 NO
Predicted change in Energy=-5.881024D-08
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 9 1.000000( 9) 8 90.000( 20) 5 78.068( 30) 0
11 10 O 9 2.029443( 10) 10 90.000( 21) 8 180.000( 31) 0
12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 9 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.283731 2.032341 0.066813
11 8 0 0.824725 3.760136 -0.001517
12 1 0 1.145647 4.309482 0.713647
13 1 0 0.071186 4.236299 -0.350341
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 3.077019 3.002425 3.911043 3.655193 2.057553
11 O 3.851936 3.139256 4.754391 4.275437 3.681857
12 H 4.520335 3.773597 5.322298 5.077994 4.248561
13 H 4.247546 3.421758 5.153839 4.521028 4.348108
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 1.972279 2.874382 1.394811 1.000000 0.000000
11 O 3.706611 4.701328 3.001810 2.029443 2.262441
12 H 4.039476 5.272991 3.666676 2.722664 2.626595
13 H 4.490762 5.366559 3.666676 2.722664 3.150683
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.385905 1.041632 -0.140449
2 1 0 -0.450843 1.597414 -0.012080
3 1 0 -2.171808 1.579228 0.397622
4 1 0 -1.632769 1.025777 -1.204066
5 6 0 -1.241839 -0.379221 0.379856
6 1 0 -1.004733 -0.374657 1.453387
7 1 0 -2.176816 -0.929847 0.253812
8 8 0 -0.270238 -1.128219 -0.353392
9 1 0 0.586509 -0.687909 -0.220688
10 8 0 2.374639 0.231068 0.056280
11 1 0 2.946174 0.181889 0.822545
12 1 0 2.835540 0.810847 -0.550069
---------------------------------------------------------------------
Rotational constants (GHZ): 9.5395275 2.9325400 2.4328406
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 129.6573425275 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.092794115 A.U. after 7 cycles
Convg = 0.2164D-08 -V/T = 2.0024
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.004705901 0.001271892 0.000306547
2 1 0.002475031 -0.005221183 -0.002365149
3 1 0.001410979 0.003382224 -0.003469839
4 1 0.000973973 0.000812978 0.005255915
5 6 0.013675997 0.006566467 -0.011572600
6 1 -0.002394081 -0.000430013 -0.007312977
7 1 -0.003616037 0.004807100 0.003681636
8 8 -0.017779726 0.006341674 0.024908405
9 1 0.010172989 -0.017301201 -0.009932298
10 8 -0.006666543 0.014139731 0.006186972
11 1 -0.000999979 -0.007383165 -0.006962510
12 1 0.007453299 -0.006986505 0.001275898
-------------------------------------------------------------------
Cartesian Forces: Max 0.024908405 RMS 0.008435409
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.004706( 1) 0.001272( 14) 0.000307( 27)
2 H 0.002475( 2) -0.005221( 15) -0.002365( 28)
3 H 0.001411( 3) 0.003382( 16) -0.003470( 29)
4 H 0.000974( 4) 0.000813( 17) 0.005256( 30)
5 C 0.013677( 5) 0.006567( 18) -0.011572( 31)
6 H -0.002394( 6) -0.000430( 19) -0.007313( 32)
7 H -0.003616( 7) 0.004807( 20) 0.003682( 33)
8 O -0.017418( 8) 0.006723( 21) 0.024268( 34)
9 H 0.009597( 9) -0.017913( 22) -0.008792( 35)
X 9 0.000000( 10) 8 -0.000319( 23) 5 0.000002( 36) 0
10 O 9 0.000034( 11) 10 -0.000319( 24) 8 -0.001490( 37) 0
11 H 11 -0.009775( 12) 9 -0.005230( 25) 10 0.000422( 38) 0
12 H 11 -0.009808( 13) 9 -0.005636( 26) 10 -0.000420( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.024267576 RMS 0.007632850
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 10 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 8 9 10
DE= -9.53D-08 DEPred=-5.88D-08 R= 1.62D+00
Trust test= 1.62D+00 RLast= 3.04D-03 DXMaxT set to 9.08D-01
The second derivative matrix:
rAH dih
rAH 0.01569
dih -0.00177 -0.00040
Eigenvalues --- -0.00060 0.01588
RFO step: Lambda=-5.96052315D-04 EMin=-5.96049334D-04
RFO eigenvector is Hessian eigenvector with negative curvature.
Taking step of -1.00D+00 in eigenvector direction. Step.Grad= -1.81D-06.
Quartic linear search produced a step of 1.65170.
Maximum step size ( 0.908) exceeded in Quadratic search.
-- Step size scaled by 0.908
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.83509 0.00003 0.00331 -0.09817 -0.09486 3.74023
dih 1.36255 0.00000 0.00379 -0.90275 -0.89896 0.46359
Item Value Threshold Converged?
Maximum Force 0.000034 0.000450 YES
RMS Force 0.000024 0.000300 YES
Maximum Displacement 0.898960 0.001800 NO
RMS Displacement 0.639190 0.001200 NO
Predicted change in Energy=-2.382226D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 9 1.000000( 9) 8 90.000( 20) 5 26.562( 30) 0
11 10 O 9 1.979244( 10) 10 90.000( 21) 8 180.000( 31) 0
12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 9 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 1.546163 1.637330 0.301574
11 8 0 0.843259 3.716202 -0.017211
12 1 0 0.605879 3.966545 0.875656
13 1 0 0.648021 4.491369 -0.543738
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 2.289737 2.161463 3.106860 2.983618 1.534021
11 O 3.813323 3.109451 4.719168 4.236301 3.635294
12 H 4.108575 3.272279 4.864397 4.692467 4.028331
13 H 4.570019 3.840641 5.517385 4.839689 4.464281
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 1.501098 2.547836 1.394811 1.000000 0.000000
11 O 3.665263 4.653205 2.951611 1.979244 2.217523
12 H 3.836003 5.094623 3.617573 2.674481 2.576615
13 H 4.587170 5.443456 3.617573 2.674481 3.109139
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.384491 1.025702 -0.187976
2 1 0 -0.456731 1.596906 -0.075280
3 1 0 -2.180154 1.574553 0.323743
4 1 0 -1.623836 0.965751 -1.251740
5 6 0 -1.227819 -0.372138 0.388039
6 1 0 -0.998170 -0.323198 1.462086
7 1 0 -2.155568 -0.938098 0.277467
8 8 0 -0.242721 -1.137617 -0.309299
9 1 0 0.608017 -0.682536 -0.188291
10 8 0 2.339688 0.243777 0.058021
11 1 0 2.602246 0.812294 0.781957
12 1 0 3.102323 0.223662 -0.520092
---------------------------------------------------------------------
Rotational constants (GHZ): 9.6070775 3.0000439 2.4797610
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 130.2006906258 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.092403831 A.U. after 13 cycles
Convg = 0.4525D-08 -V/T = 2.0024
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.004623695 0.001090685 0.000438579
2 1 0.002157554 -0.005255061 -0.002741938
3 1 0.001421241 0.003323808 -0.003427668
4 1 0.000931286 0.001041467 0.005392718
5 6 0.013902640 0.006767760 -0.012264769
6 1 -0.002233224 -0.000460705 -0.007142373
7 1 -0.003637843 0.004753352 0.003825216
8 8 -0.017648422 0.005543586 0.024857837
9 1 0.010366696 -0.017664613 -0.009969525
10 8 -0.007078557 0.015129980 0.006761142
11 1 0.003419662 -0.004702932 -0.008227191
12 1 0.003022660 -0.009567326 0.002497973
-------------------------------------------------------------------
Cartesian Forces: Max 0.024857837 RMS 0.008541948
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.004624( 1) 0.001091( 14) 0.000439( 27)
2 H 0.002158( 2) -0.005255( 15) -0.002742( 28)
3 H 0.001421( 3) 0.003324( 16) -0.003428( 29)
4 H 0.000931( 4) 0.001041( 17) 0.005393( 30)
5 C 0.014073( 5) 0.006798( 18) -0.012149( 31)
6 H -0.002233( 6) -0.000461( 19) -0.007142( 32)
7 H -0.003638( 7) 0.004753( 20) 0.003825( 33)
8 O -0.017774( 8) 0.005693( 21) 0.024292( 34)
9 H 0.009685( 9) -0.016985( 22) -0.008488( 35)
X 9 0.000000( 10) 8 -0.000818( 23) 5 0.000538( 36) 0
10 O 9 0.001310( 11) 10 -0.000818( 24) 8 -0.000210( 37) 0
11 H 11 -0.009752( 12) 9 -0.004532( 25) 10 0.000481( 38) 0
12 H 11 -0.009738( 13) 9 -0.006284( 26) 10 0.000057( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.024292471 RMS 0.007617973
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 11 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 9 10
DE= 3.90D-04 DEPred=-2.38D-04 R=-1.64D+00
Trust test=-1.64D+00 RLast= 9.04D-01 DXMaxT set to 4.54D-01
The second derivative matrix:
rAH dih
rAH 0.01392
dih -0.00201 0.00137
Eigenvalues --- 0.00105 0.01423
RFO step: Lambda=-4.57064872D-04 EMin= 1.05195983D-03
Skip linear search -- no minimum in search direction.
Maximum step size ( 0.454) exceeded in Quadratic search.
-- Step size scaled by 0.920
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.74023 0.00131 0.00000 0.14413 0.14413 3.88436
dih 0.46359 0.00054 0.00000 0.43055 0.43055 0.89414
Item Value Threshold Converged?
Maximum Force 0.001310 0.000450 NO
RMS Force 0.001001 0.000300 NO
Maximum Displacement 0.430552 0.001800 NO
RMS Displacement 0.321052 0.001200 NO
Predicted change in Energy=-1.160953D-04
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 9 1.000000( 9) 8 90.000( 20) 5 51.230( 30) 0
11 10 O 9 2.055515( 10) 10 90.000( 21) 8 180.000( 31) 0
12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 9 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 1.936414 1.809812 0.279595
11 8 0 0.815100 3.782953 0.006634
12 1 0 0.873120 4.163856 0.882864
13 1 0 0.324461 4.427559 -0.503256
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 2.684177 2.587222 3.488436 3.343270 1.756900
11 O 3.872096 3.154939 4.772791 4.295853 3.706077
12 H 4.348163 3.551413 5.115238 4.933473 4.170332
13 H 4.465543 3.687066 5.397679 4.722039 4.470304
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 1.632772 2.677380 1.394811 1.000000 0.000000
11 O 3.728172 4.726339 3.027882 2.055515 2.285857
12 H 3.947373 5.219473 3.692190 2.747717 2.652555
13 H 4.613486 5.467556 3.692190 2.747717 3.172357
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.386334 1.042478 -0.167213
2 1 0 -0.448411 1.595905 -0.050021
3 1 0 -2.170049 1.596464 0.357252
4 1 0 -1.631722 1.003798 -1.230586
5 6 0 -1.250863 -0.366946 0.385477
6 1 0 -1.015309 -0.339276 1.459002
7 1 0 -2.188675 -0.915167 0.270492
8 8 0 -0.282331 -1.137730 -0.329014
9 1 0 0.576634 -0.699216 -0.204988
10 8 0 2.392425 0.227771 0.057192
11 1 0 2.798501 0.498608 0.880588
12 1 0 3.021457 0.485371 -0.616746
---------------------------------------------------------------------
Rotational constants (GHZ): 9.5196570 2.8958112 2.4095966
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 129.3882195183 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.092684807 A.U. after 12 cycles
Convg = 0.7152D-08 -V/T = 2.0024
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.004734095 0.001343225 0.000427527
2 1 0.002391598 -0.005196085 -0.002608592
3 1 0.001462991 0.003320305 -0.003465326
4 1 0.000965402 0.000891312 0.005316680
5 6 0.013493683 0.006357804 -0.011668331
6 1 -0.002276858 -0.000433310 -0.007261576
7 1 -0.003562821 0.004863083 0.003700960
8 8 -0.017801054 0.006606026 0.024908222
9 1 0.010152636 -0.017211208 -0.009831316
10 8 -0.006487616 0.013728193 0.006147283
11 1 0.001049559 -0.005802001 -0.008276278
12 1 0.005346576 -0.008467343 0.002610747
-------------------------------------------------------------------
Cartesian Forces: Max 0.024908222 RMS 0.008402177
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.004734( 1) 0.001343( 14) 0.000428( 27)
2 H 0.002392( 2) -0.005196( 15) -0.002609( 28)
3 H 0.001463( 3) 0.003320( 16) -0.003465( 29)
4 H 0.000965( 4) 0.000891( 17) 0.005317( 30)
5 C 0.013620( 5) 0.006380( 18) -0.011583( 31)
6 H -0.002277( 6) -0.000433( 19) -0.007262( 32)
7 H -0.003563( 7) 0.004863( 20) 0.003701( 33)
8 O -0.017573( 8) 0.006946( 21) 0.024226( 34)
9 H 0.009707( 9) -0.018115( 22) -0.008753( 35)
X 9 0.000000( 10) 8 -0.000789( 23) 5 0.000399( 36) 0
10 O 9 -0.000289( 11) 10 -0.000789( 24) 8 -0.001210( 37) 0
11 H 11 -0.009821( 12) 9 -0.004669( 25) 10 0.000533( 38) 0
12 H 11 -0.009833( 13) 9 -0.005831( 26) 10 -0.000134( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.024226258 RMS 0.007650690
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 12 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 12 10
DE= 1.09D-04 DEPred=-1.16D-04 R=-9.42D-01
Trust test=-9.42D-01 RLast= 4.71D-01 DXMaxT set to 2.27D-01
The second derivative matrix:
rAH dih
rAH 0.01363
dih -0.00060 0.00064
Energy Rises -- skip Quadratic search.
Quartic linear search produced a step of -0.99760.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.88436 -0.00029 -0.04915 0.00000 -0.04915 3.83521
dih 0.89414 0.00040 0.46729 0.00000 0.46729 1.36143
Item Value Threshold Converged?
Maximum Force 0.000399 0.000450 YES
RMS Force 0.000348 0.000300 NO
Maximum Displacement 0.467286 0.001800 NO
RMS Displacement 0.332243 0.001200 NO
Predicted change in Energy=-9.122550D-06
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 9 1.000000( 9) 8 90.000( 20) 5 78.004( 30) 0
11 10 O 9 2.029506( 10) 10 90.000( 21) 8 180.000( 31) 0
12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 9 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.283056 2.031800 0.067530
11 8 0 0.824702 3.760190 -0.001497
12 1 0 1.145114 4.309128 0.714210
13 1 0 0.071673 4.236763 -0.350864
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 3.076173 3.001538 3.910089 3.654579 2.056823
11 O 3.851985 3.139293 4.754435 4.275486 3.681915
12 H 4.519948 3.773103 5.321813 5.077708 4.248352
13 H 4.248063 3.422392 5.154435 4.521458 4.348427
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 1.971334 2.873878 1.394811 1.000000 0.000000
11 O 3.706663 4.701388 3.001873 2.029506 2.262497
12 H 4.039184 5.272844 3.666737 2.722724 2.626657
13 H 4.491127 5.366822 3.666737 2.722724 3.150735
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.385903 1.041642 -0.140496
2 1 0 -0.450831 1.597413 -0.012146
3 1 0 -2.171798 1.579272 0.397553
4 1 0 -1.632764 1.025750 -1.204113
5 6 0 -1.241862 -0.379193 0.379864
6 1 0 -1.004759 -0.374592 1.453396
7 1 0 -2.176848 -0.929808 0.253839
8 8 0 -0.270271 -1.128236 -0.353351
9 1 0 0.586483 -0.687935 -0.220662
10 8 0 2.374683 0.231050 0.056284
11 1 0 2.945817 0.182563 0.822891
12 1 0 2.835992 0.810128 -0.550425
---------------------------------------------------------------------
Rotational constants (GHZ): 9.5394559 2.9324442 2.4327909
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 129.6566737497 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1
ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
I1Cent= 4 NGrid= 0.
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.092794116 A.U. after 12 cycles
Convg = 0.6574D-08 -V/T = 2.0024
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.004706221 0.001272429 0.000307098
2 1 0.002475093 -0.005221127 -0.002365785
3 1 0.001411142 0.003381968 -0.003469881
4 1 0.000974005 0.000813014 0.005255974
5 6 0.013675224 0.006565784 -0.011572912
6 1 -0.002393795 -0.000430039 -0.007312791
7 1 -0.003615819 0.004807264 0.003681691
8 8 -0.017779754 0.006342498 0.024908411
9 1 0.010172983 -0.017300953 -0.009932080
10 8 -0.006666037 0.014138705 0.006186853
11 1 -0.000996104 -0.007379348 -0.006966968
12 1 0.007449282 -0.006990193 0.001280391
-------------------------------------------------------------------
Cartesian Forces: Max 0.024908411 RMS 0.008435316
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.004706( 1) 0.001272( 14) 0.000307( 27)
2 H 0.002475( 2) -0.005221( 15) -0.002366( 28)
3 H 0.001411( 3) 0.003382( 16) -0.003470( 29)
4 H 0.000974( 4) 0.000813( 17) 0.005256( 30)
5 C 0.013676( 5) 0.006566( 18) -0.011572( 31)
6 H -0.002394( 6) -0.000430( 19) -0.007313( 32)
7 H -0.003616( 7) 0.004807( 20) 0.003682( 33)
8 O -0.017418( 8) 0.006724( 21) 0.024267( 34)
9 H 0.009597( 9) -0.017914( 22) -0.008791( 35)
X 9 0.000000( 10) 8 -0.000320( 23) 5 0.000003( 36) 0
10 O 9 0.000033( 11) 10 -0.000320( 24) 8 -0.001490( 37) 0
11 H 11 -0.009775( 12) 9 -0.005229( 25) 10 0.000422( 38) 0
12 H 11 -0.009808( 13) 9 -0.005637( 26) 10 -0.000419( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.024267345 RMS 0.007632877
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 13 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 12 13
The second derivative matrix:
rAH dih
rAH 0.01349
dih 0.00006 0.00078
Eigenvalues --- 0.00078 0.01349
RFO step: Lambda=-9.44052351D-08 EMin= 7.81347051D-04
Quartic linear search produced a step of 0.05926.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.83521 0.00003 0.00001 0.00242 0.00243 3.83764
dih 1.36143 0.00000 -0.00007 0.00425 0.00418 1.36560
Item Value Threshold Converged?
Maximum Force 0.000033 0.000450 YES
RMS Force 0.000023 0.000300 YES
Maximum Displacement 0.004179 0.001800 NO
RMS Displacement 0.003418 0.001200 NO
Predicted change in Energy=-4.705511D-08
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 9 1.000000( 9) 8 90.000( 20) 5 78.243( 30) 0
11 10 O 9 2.030791( 10) 10 90.000( 21) 8 180.000( 31) 0
12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 9 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.285561 2.033812 0.064857
11 8 0 0.824228 3.761315 -0.001095
12 1 0 1.146535 4.311775 0.712588
13 1 0 0.069303 4.236365 -0.348439
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 3.079319 3.004836 3.913639 3.656860 2.059539
11 O 3.852977 3.140063 4.755341 4.276491 3.683108
12 H 4.522581 3.775930 5.324738 5.079944 4.250559
13 H 4.247414 3.421128 5.153377 4.521179 4.348637
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 1.974851 2.875753 1.394811 1.000000 0.000000
11 O 3.707724 4.702621 3.003158 2.030791 2.263650
12 H 4.041644 5.274860 3.667995 2.723959 2.627937
13 H 4.491002 5.367282 3.667995 2.723959 3.151802
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.385986 1.041815 -0.140345
2 1 0 -0.450776 1.597357 -0.012019
3 1 0 -2.171714 1.579581 0.397812
4 1 0 -1.632934 1.026073 -1.203944
5 6 0 -1.242235 -0.379100 0.379880
6 1 0 -1.005047 -0.374647 1.453393
7 1 0 -2.177359 -0.929486 0.253879
8 8 0 -0.270876 -1.128303 -0.353478
9 1 0 0.585991 -0.688214 -0.220817
10 8 0 2.375559 0.230913 0.056245
11 1 0 2.948219 0.179731 0.821537
12 1 0 2.835478 0.812432 -0.549183
---------------------------------------------------------------------
Rotational constants (GHZ): 9.5383533 2.9308025 2.4315209
Standard basis: 6-31G(d) (6D, 7F)
There are 76 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
76 basis functions, 144 primitive gaussians, 76 cartesian basis functions
18 alpha electrons 18 beta electrons
nuclear repulsion energy 129.6433671023 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.092794172 A.U. after 7 cycles
Convg = 0.3297D-08 -V/T = 2.0024
Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 6 -0.004704295 0.001271194 0.000303440
2 1 0.002474762 -0.005220127 -0.002363220
3 1 0.001411356 0.003383452 -0.003469760
4 1 0.000973770 0.000813013 0.005256041
5 6 0.013673311 0.006561270 -0.011562186
6 1 -0.002394462 -0.000429340 -0.007315637
7 1 -0.003615868 0.004808779 0.003679589
8 8 -0.017782372 0.006357151 0.024908983
9 1 0.010169015 -0.017294143 -0.009929268
10 8 -0.006657839 0.014116575 0.006177482
11 1 -0.001013568 -0.007392843 -0.006952156
12 1 0.007466188 -0.006974982 0.001266690
-------------------------------------------------------------------
Cartesian Forces: Max 0.024908983 RMS 0.008433282
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.004704( 1) 0.001271( 14) 0.000303( 27)
2 H 0.002475( 2) -0.005220( 15) -0.002363( 28)
3 H 0.001411( 3) 0.003383( 16) -0.003470( 29)
4 H 0.000974( 4) 0.000813( 17) 0.005256( 30)
5 C 0.013673( 5) 0.006561( 18) -0.011562( 31)
6 H -0.002394( 6) -0.000429( 19) -0.007316( 32)
7 H -0.003616( 7) 0.004809( 20) 0.003680( 33)
8 O -0.017418( 8) 0.006740( 21) 0.024268( 34)
9 H 0.009599( 9) -0.017928( 22) -0.008796( 35)
X 9 0.000000( 10) 8 -0.000315( 23) 5 -0.000001( 36) 0
10 O 9 0.000010( 11) 10 -0.000315( 24) 8 -0.001494( 37) 0
11 H 11 -0.009776( 12) 9 -0.005228( 25) 10 0.000420( 38) 0
12 H 11 -0.009810( 13) 9 -0.005628( 26) 10 -0.000422( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.024268157 RMS 0.007633689
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 14 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 10 13 14
DE= -5.61D-08 DEPred=-4.71D-08 R= 1.19D+00
Trust test= 1.19D+00 RLast= 4.83D-03 DXMaxT set to 2.27D-01
The second derivative matrix:
rAH dih
rAH 0.01163
dih -0.00088 0.00146
Eigenvalues --- 0.00138 0.01171
RFO step: Lambda= 0.00000000D+00 EMin= 1.38423439D-03
Quartic linear search produced a step of 0.23801.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.83764 0.00001 0.00058 0.00024 0.00082 3.83846
dih 1.36560 0.00000 0.00099 -0.00151 -0.00052 1.36509
Item Value Threshold Converged?
Maximum Force 0.000010 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.000822 0.001800 YES
RMS Displacement 0.000686 0.001200 YES
Predicted change in Energy=-4.152402D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
---------------------- ----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! rAH 2.0308 -DE/DX = 0.0 !
! dih 78.2434 -DE/DX = 0.0 !
------------------------------------------------------------------------
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
---------------------------------------------------------------------------------------------------
Z-MATRIX (ANGSTROMS AND DEGREES)
CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
---------------------------------------------------------------------------------------------------
1 1 C 0 -0.029000 0.004000 -0.005000
2 2 H 0 -0.497000 0.933000 0.338000
3 3 H 0 -0.347000 -0.799000 0.666000
4 4 H 0 -0.392000 -0.212000 -1.012000
5 5 C 0 1.485000 0.138000 -0.017000
6 6 H 0 1.862000 0.344000 0.995000
7 7 H 0 1.949000 -0.791000 -0.356000
8 8 O 0 1.933000 1.133000 -0.940000
9 9 H 0 1.574000 1.984000 -0.636000
10 X 9 1.000000( 9) 8 90.000( 20) 5 78.243( 30) 0
11 10 O 9 2.030791( 10) 10 90.000( 21) 8 180.000( 31) 0
12 11 H 11 0.957200( 11) 9 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 9 127.740( 23) 10 180.000( 33) 0
---------------------------------------------------------------------------------------------------
Z-Matrix orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.029000 0.004000 -0.005000
2 1 0 -0.497000 0.933000 0.338000
3 1 0 -0.347000 -0.799000 0.666000
4 1 0 -0.392000 -0.212000 -1.012000
5 6 0 1.485000 0.138000 -0.017000
6 1 0 1.862000 0.344000 0.995000
7 1 0 1.949000 -0.791000 -0.356000
8 8 0 1.933000 1.133000 -0.940000
9 1 0 1.574000 1.984000 -0.636000
10 -1 0 2.285561 2.033812 0.064857
11 8 0 0.824228 3.761315 -0.001095
12 1 0 1.146535 4.311775 0.712588
13 1 0 0.069303 4.236365 -0.348439
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 H 1.095315 0.000000
3 H 1.093697 1.769155 0.000000
4 H 1.092005 1.773288 1.778279 0.000000
5 C 1.519966 2.164803 2.168106 2.153057 0.000000
6 H 2.165983 2.518621 2.508859 3.068827 1.099413
7 H 2.160488 3.071926 2.513198 2.499171 1.092363
8 O 2.449145 2.752850 3.392677 2.686975 1.429216
9 H 2.624532 2.518396 3.623608 2.971355 1.949051
10 X 3.079319 3.004836 3.913639 3.656860 2.059539
11 O 3.852977 3.140063 4.755341 4.276491 3.683108
12 H 4.522581 3.775930 5.324738 5.079944 4.250559
13 H 4.247414 3.421128 5.153377 4.521179 4.348637
6 7 8 9 10
6 H 0.000000
7 H 1.766634 0.000000
8 O 2.090882 2.010743 0.000000
9 H 2.330816 2.814187 0.972367 0.000000
10 X 1.974851 2.875753 1.394811 1.000000 0.000000
11 O 3.707724 4.702621 3.003158 2.030791 2.263650
12 H 4.041644 5.274860 3.667995 2.723959 2.627937
13 H 4.491002 5.367282 3.667995 2.723959 3.151802
11 12 13
11 O 0.000000
12 H 0.957200 0.000000
13 H 0.957200 1.513901 0.000000
Stoichiometry C2H8O2
Framework group C1[X(C2H8O2)]
Deg. of freedom 30
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -1.385986 1.041815 -0.140345
2 1 0 -0.450776 1.597357 -0.012019
3 1 0 -2.171714 1.579581 0.397812
4 1 0 -1.632934 1.026073 -1.203944
5 6 0 -1.242235 -0.379100 0.379880
6 1 0 -1.005047 -0.374647 1.453393
7 1 0 -2.177359 -0.929486 0.253879
8 8 0 -0.270876 -1.128303 -0.353478
9 1 0 0.585991 -0.688214 -0.220817
10 8 0 2.375559 0.230913 0.056245
11 1 0 2.948219 0.179731 0.821537
12 1 0 2.835478 0.812432 -0.549183
---------------------------------------------------------------------
Rotational constants (GHZ): 9.5383533 2.9308025 2.4315209
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -20.59066 -20.52406 -11.25586 -11.20401 -1.37154
Alpha occ. eigenvalues -- -1.31765 -0.99297 -0.82466 -0.73550 -0.66412
Alpha occ. eigenvalues -- -0.60678 -0.59655 -0.57570 -0.52767 -0.52276
Alpha occ. eigenvalues -- -0.50323 -0.45624 -0.41314
Alpha virt. eigenvalues -- 0.18343 0.26317 0.28420 0.30800 0.31884
Alpha virt. eigenvalues -- 0.32802 0.35488 0.35669 0.42569 0.46484
Alpha virt. eigenvalues -- 0.74352 0.76621 0.80476 0.83188 0.91496
Alpha virt. eigenvalues -- 0.93432 0.99687 1.08608 1.12348 1.13706
Alpha virt. eigenvalues -- 1.14400 1.18174 1.19591 1.20804 1.21722
Alpha virt. eigenvalues -- 1.24108 1.29612 1.32194 1.36178 1.38687
Alpha virt. eigenvalues -- 1.41239 1.61893 1.64382 1.74290 1.80827
Alpha virt. eigenvalues -- 1.86506 2.00416 2.03537 2.06467 2.13274
Alpha virt. eigenvalues -- 2.13586 2.23743 2.29375 2.43754 2.49457
Alpha virt. eigenvalues -- 2.55890 2.59555 2.65635 2.72621 2.77189
Alpha virt. eigenvalues -- 2.89883 2.91773 3.00696 3.21959 4.03440
Alpha virt. eigenvalues -- 4.32351 4.61481 4.83834
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.171640 0.385080 0.370290 0.386722 0.342093 -0.055030
2 H 0.385080 0.547027 -0.026967 -0.028652 -0.034528 -0.004461
3 H 0.370290 -0.026967 0.561280 -0.024411 -0.032529 0.001229
4 H 0.386722 -0.028652 -0.024411 0.529559 -0.035438 0.004837
5 C 0.342093 -0.034528 -0.032529 -0.035438 4.730012 0.395818
6 H -0.055030 -0.004461 0.001229 0.004837 0.395818 0.609339
7 H -0.046015 0.004226 -0.000776 -0.004529 0.409302 -0.039937
8 O -0.050991 -0.000611 0.003208 0.002048 0.229936 -0.036991
9 H -0.003084 0.002514 -0.000016 -0.000325 -0.024098 -0.003797
10 O -0.000940 0.002369 0.000007 0.000005 0.000953 0.000071
11 H 0.000016 -0.000014 0.000000 0.000000 -0.000030 -0.000003
12 H 0.000053 -0.000003 -0.000001 -0.000001 -0.000035 -0.000006
7 8 9 10 11 12
1 C -0.046015 -0.050991 -0.003084 -0.000940 0.000016 0.000053
2 H 0.004226 -0.000611 0.002514 0.002369 -0.000014 -0.000003
3 H -0.000776 0.003208 -0.000016 0.000007 0.000000 -0.000001
4 H -0.004529 0.002048 -0.000325 0.000005 0.000000 -0.000001
5 C 0.409302 0.229936 -0.024098 0.000953 -0.000030 -0.000035
6 H -0.039937 -0.036991 -0.003797 0.000071 -0.000003 -0.000006
7 H 0.554792 -0.039753 0.005018 -0.000004 0.000001 0.000001
8 O -0.039753 8.434876 0.249181 -0.005431 0.000264 0.000267
9 H 0.005018 0.249181 0.271549 0.014840 -0.000269 -0.000264
10 O -0.000004 -0.005431 0.014840 8.336189 0.265522 0.265645
11 H 0.000001 0.000264 -0.000269 0.265522 0.302778 -0.017049
12 H 0.000001 0.000267 -0.000264 0.265645 -0.017049 0.301906
Mulliken atomic charges:
1
1 C -0.499832
2 H 0.154019
3 H 0.148686
4 H 0.170185
5 C 0.018545
6 H 0.128930
7 H 0.157675
8 O -0.786002
9 H 0.488750
10 O -0.879227
11 H 0.448785
12 H 0.449487
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.026942
5 C 0.305150
8 O -0.297252
10 O 0.019045
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): = 514.7888
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 2.9068 Y= 2.7294 Z= 1.2834 Tot= 4.1888
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -13.1994 YY= -29.5717 ZZ= -25.1992
XY= 3.0436 XZ= 0.6109 YZ= -2.0331
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 9.4573 YY= -6.9149 ZZ= -2.5424
XY= 3.0436 XZ= 0.6109 YZ= -2.0331
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 53.9047 YYY= 2.3298 ZZZ= 0.3635 XYY= 8.4678
XXY= 8.9674 XXZ= 4.5044 XZZ= 10.4243 YZZ= 0.6466
YYZ= 0.5410 XYZ= -2.0831
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -277.0432 YYYY= -152.9367 ZZZZ= -50.3626 XXXY= 44.7141
XXXZ= 16.4391 YYYX= 9.3940 YYYZ= -0.7591 ZZZX= 4.9589
ZZZY= -0.3833 XXYY= -85.4438 XXZZ= -62.2111 YYZZ= -33.5912
XXYZ= -5.2327 YYXZ= -3.1648 ZZXY= 3.4518
N-N= 1.296433671023D+02 E-N=-8.016486300978D+02 KE= 2.295425394946D+02
1\1\GINC-COMPUTE-3-12\FOpt\RHF\6-31G(d)\C2H8O2\CMAYNE2\31-Aug-2015\1\\
# HF/6-31G* Opt=(Z-matrix,MaxCycles=100) Geom=PrintInputOrient\\ simtype="Geometry optimization" ETOH-DON-HO2\\0,1\C,0,-0.
0289999992,0.0040000002,-0.0049999999\H,0,-0.4970000088,0.9330000281,0
.3379999995\H,0,-0.3470000029,-0.7990000248,0.6660000086\H,0,-0.391999
9897,-0.2119999975,-1.0119999647\C,0,1.4850000143,0.1379999965,-0.0170
000009\H,0,1.8619999886,0.3440000117,0.9950000048\H,0,1.949000001,-0.7
910000086,-0.3560000062\O,0,1.9329999685,1.1330000162,-0.9399999976\H,
0,1.574000001,1.9839999676,-0.6359999776\X,9,1.,8,90.,5,dih,0\O,9,rAH,
10,90.,8,180.,0\H,11,0.9572,9,127.74,10,0.,0\H,11,0.9572,9,127.74,10,1
80.,0\\rAH=2.03079092\dih=78.24339161\\Version=AM64L-G09RevA.01\State=
1-A\HF=-230.0927942\RMSD=3.297e-09\RMSF=8.433e-03\Dipole=-0.818224,1.1
244591,0.8843021\Quadrupole=-3.7604961,6.9799434,-3.2194473,-1.9459436
,2.1625569,1.5021593\PG=C01 [X(C2H8O2)]\\@
Democracy is the recurrent suspicion that more than half of the people
are right more than half of the time.
-- E. B. White
Job cpu time: 0 days 0 hours 0 minutes 54.3 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Mon Aug 31 15:09:34 2015.