Entering Gaussian System, Link 0=g09
Input=ETOH-DON-H12.com
Output=ETOH-DON-H12.log
Initial command:
/share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107757/Gau-12059.inp -scrdir=/scratch/cmayne2/107757/
Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12068.
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-H12.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-H12
---------------------------------------------------------------
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 H3 1. C1 90. C5 dih 0
Ow H3 rAH x 90. C1 180. 0
H1w Ow 0.9572 H3 127.74 x 0. 0
H2w Ow 0.9572 H3 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 3 1.000000( 9) 1 90.000( 20) 5 0.000( 30) 0
11 10 O 3 2.000000( 10) 10 90.000( 21) 1 180.000( 31) 0
12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 3 127.740( 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 0.608397 -0.987111 0.893665
11 8 0 -0.928514 -2.267414 1.893030
12 1 0 -0.375675 -2.839963 2.424809
13 1 0 -1.822051 -2.555182 2.080147
---------------------------------------------------------------------
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 1.481949 2.284183 1.000000 2.287608 1.692223
11 O 3.093697 3.584267 2.000000 3.598857 3.906313
12 H 3.756632 4.313321 2.694394 4.326443 4.277009
13 H 3.756632 4.118039 2.694394 4.134842 4.752666
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 1.831296 1.843187 3.100286 3.478472 0.000000
11 O 3.925927 3.939292 5.270402 5.543743 2.236068
12 H 4.145982 4.163564 5.695292 6.036589 2.597279
13 H 4.811967 4.823689 6.068309 6.286079 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 0.099482 0.722184 -0.034285
2 1 0 0.271570 1.374325 0.828740
3 1 0 -0.950111 0.415149 -0.018246
4 1 0 0.285499 1.298664 -0.942879
5 6 0 1.022160 -0.484794 0.012245
6 1 0 0.834657 -1.078917 0.918097
7 1 0 0.845794 -1.135027 -0.847610
8 8 0 2.400080 -0.116576 -0.079468
9 1 0 2.601205 0.426160 0.701867
10 8 0 -2.869460 -0.146314 0.011084
11 1 0 -3.218941 -1.036636 0.048777
12 1 0 -3.644491 0.415058 -0.009426
---------------------------------------------------------------------
Rotational constants (GHZ): 23.9806302 1.8493595 1.7619747
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 125.3447328170 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) = -230.081900385 A.U. after 12 cycles
Convg = 0.8717D-08 -V/T = 2.0022
**********************************************************************
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 -- -20.57632 -20.54204 -11.25797 -11.18808 -1.35893
Alpha occ. eigenvalues -- -1.33229 -0.98827 -0.82428 -0.72318 -0.66451
Alpha occ. eigenvalues -- -0.61816 -0.58956 -0.57292 -0.52091 -0.51435
Alpha occ. eigenvalues -- -0.48901 -0.46006 -0.42065
Alpha virt. eigenvalues -- 0.19650 0.23895 0.28983 0.29325 0.31045
Alpha virt. eigenvalues -- 0.32348 0.35861 0.41570 0.44020 0.44110
Alpha virt. eigenvalues -- 0.74439 0.77202 0.80945 0.82831 0.91481
Alpha virt. eigenvalues -- 0.93250 1.01900 1.08568 1.13923 1.15092
Alpha virt. eigenvalues -- 1.15821 1.17724 1.20226 1.20471 1.20990
Alpha virt. eigenvalues -- 1.26680 1.29328 1.31971 1.36830 1.41944
Alpha virt. eigenvalues -- 1.43980 1.57265 1.65987 1.74200 1.81313
Alpha virt. eigenvalues -- 1.85928 2.01644 2.04823 2.05859 2.12668
Alpha virt. eigenvalues -- 2.19346 2.24200 2.29653 2.43296 2.49095
Alpha virt. eigenvalues -- 2.56394 2.61371 2.64705 2.72046 2.76996
Alpha virt. eigenvalues -- 2.86723 2.93004 3.01147 3.20548 4.07477
Alpha virt. eigenvalues -- 4.17336 4.65153 4.86562
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.219119 0.381212 0.374907 0.384965 0.346899 -0.054074
2 H 0.381212 0.578296 -0.023051 -0.030983 -0.037856 -0.004597
3 H 0.374907 -0.023051 0.447013 -0.020436 -0.029365 0.001242
4 H 0.384965 -0.030983 -0.020436 0.541716 -0.036651 0.004875
5 C 0.346899 -0.037856 -0.029365 -0.036651 4.755554 0.396686
6 H -0.054074 -0.004597 0.001242 0.004875 0.396686 0.604775
7 H -0.043928 0.004417 -0.000837 -0.004563 0.407334 -0.039023
8 O -0.051739 -0.000946 0.002844 0.001648 0.214507 -0.036878
9 H -0.003483 0.003732 -0.000036 -0.000414 -0.027643 -0.004804
10 O -0.013382 0.000283 -0.002979 0.000230 0.000301 0.000034
11 H 0.000635 -0.000015 0.000732 -0.000012 -0.000017 0.000001
12 H 0.000686 -0.000025 0.000653 -0.000021 -0.000012 -0.000001
7 8 9 10 11 12
1 C -0.043928 -0.051739 -0.003483 -0.013382 0.000635 0.000686
2 H 0.004417 -0.000946 0.003732 0.000283 -0.000015 -0.000025
3 H -0.000837 0.002844 -0.000036 -0.002979 0.000732 0.000653
4 H -0.004563 0.001648 -0.000414 0.000230 -0.000012 -0.000021
5 C 0.407334 0.214507 -0.027643 0.000301 -0.000017 -0.000012
6 H -0.039023 -0.036878 -0.004804 0.000034 0.000001 -0.000001
7 H 0.547603 -0.038724 0.006005 0.000059 -0.000002 -0.000001
8 O -0.038724 8.394663 0.255825 0.000000 0.000000 0.000000
9 H 0.006005 0.255825 0.344831 0.000000 0.000000 0.000000
10 O 0.000059 0.000000 0.000000 8.354893 0.263054 0.263456
11 H -0.000002 0.000000 0.000000 0.263054 0.312731 -0.017063
12 H -0.000001 0.000000 0.000000 0.263456 -0.017063 0.311478
Mulliken atomic charges:
1
1 C -0.541818
2 H 0.129533
3 H 0.249314
4 H 0.159646
5 C 0.010261
6 H 0.131762
7 H 0.161659
8 O -0.741200
9 H 0.425986
10 O -0.865948
11 H 0.439956
12 H 0.440850
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.003326
5 C 0.303682
8 O -0.315214
10 O 0.014858
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): = 647.5804
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -4.1010 Y= -0.1959 Z= 1.3514 Tot= 4.3224
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -17.1315 YY= -24.1079 ZZ= -26.1935
XY= 4.1134 XZ= 3.8199 YZ= 0.7038
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 5.3461 YY= -1.6303 ZZ= -3.7158
XY= 4.1134 XZ= 3.8199 YZ= 0.7038
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -86.5521 YYY= -4.2752 ZZZ= 0.9026 XYY= -9.8778
XXY= 2.0948 XXZ= 11.2232 XZZ= 2.3937 YZZ= -0.1319
YYZ= 0.1979 XYZ= 2.5079
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -368.2021 YYYY= -79.5512 ZZZZ= -38.4549 XXXY= 35.5303
XXXZ= 28.6884 YYYX= 11.1234 YYYZ= 0.6667 ZZZX= 3.1133
ZZZY= 0.7391 XXYY= -88.9362 XXZZ= -109.5964 YYZZ= -18.4772
XXYZ= 3.9643 YYXZ= 0.4428 ZZXY= 2.0290
N-N= 1.253447328170D+02 E-N=-7.931578025018D+02 KE= 2.295874790121D+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 -0.003536951 -0.002362474 0.001921855
2 1 0.001912280 -0.003105790 -0.002487606
3 1 0.004130089 0.010496048 -0.008918305
4 1 0.001347429 0.001979683 0.004018621
5 6 0.007638555 0.002640342 -0.007975858
6 1 -0.001681201 -0.000053330 -0.007817833
7 1 -0.003156568 0.005726007 0.002865655
8 8 -0.014280787 0.013697312 0.022353338
9 1 0.010369423 -0.021432433 -0.010374752
10 8 -0.006741963 -0.017875467 0.015237098
11 1 -0.004357202 0.006285542 -0.005830703
12 1 0.008356895 0.004004559 -0.002991512
-------------------------------------------------------------------
Cartesian Forces: Max 0.022353338 RMS 0.008919349
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003756( 1) -0.002314( 14) 0.001876( 27)
2 H 0.001912( 2) -0.003106( 15) -0.002488( 28)
3 H 0.001607( 3) 0.002862( 16) -0.002457( 29)
4 H 0.001347( 4) 0.001980( 17) 0.004019( 30)
5 C 0.007639( 5) 0.002640( 18) -0.007976( 31)
6 H -0.001681( 6) -0.000053( 19) -0.007818( 32)
7 H -0.003157( 7) 0.005726( 20) 0.002866( 33)
8 O -0.014281( 8) 0.013697( 21) 0.022353( 34)
9 H 0.010369( 9) -0.021432( 22) -0.010375( 35)
X 3 0.000000( 10) 1 -0.000474( 23) 5 -0.000001( 36) 0
10 O 3 0.010302( 11) 10 -0.000474( 24) 1 -0.000016( 37) 0
11 H 11 -0.009516( 12) 3 -0.002518( 25) 10 -0.000119( 38) 0
12 H 11 -0.009590( 13) 3 -0.003055( 26) 10 0.000117( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.022353338 RMS 0.007503090
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=-2.33759029D-03 EMin= 9.70843076D-18
Linear search not attempted -- first point.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.77945 0.01030 0.00000 0.22690 0.22690 4.00635
dih 0.00000 0.00000 0.00000 -0.00061 -0.00061 -0.00061
Item Value Threshold Converged?
Maximum Force 0.010302 0.000450 NO
RMS Force 0.007285 0.000300 NO
Maximum Displacement 0.226902 0.001800 NO
RMS Displacement 0.160445 0.001200 NO
Predicted change in Energy=-1.228971D-03
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 3 1.000000( 9) 1 90.000( 20) 5 -0.035( 30) 0
11 10 O 3 2.120072( 10) 10 90.000( 21) 1 180.000( 31) 0
12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 3 127.740( 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 0.608428 -0.987508 0.893204
11 8 0 -0.963425 -2.355571 1.966696
12 1 0 -0.410563 -2.928421 2.498126
13 1 0 -1.856986 -2.643038 2.154161
---------------------------------------------------------------------
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 1.481949 2.284420 1.000000 2.287372 1.692223
11 O 3.213769 3.699311 2.120072 3.714035 4.018424
12 H 3.874316 4.425403 2.809833 4.438499 4.395675
13 H 3.874316 4.235098 2.809833 4.252142 4.859731
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 1.831589 1.842894 3.100272 3.478600 0.000000
11 O 4.026773 4.040423 5.385934 5.660780 2.344078
12 H 4.258247 4.275762 5.814477 6.155738 2.716847
13 H 4.908860 4.921025 6.180315 6.400480 3.226308
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 0.137731 0.730427 -0.034166
2 1 0 0.314981 1.380432 0.829425
3 1 0 -0.914446 0.432330 -0.018820
4 1 0 0.329057 1.305982 -0.942243
5 6 0 1.050076 -0.484400 0.011862
6 1 0 0.857115 -1.077583 0.917185
7 1 0 0.868563 -1.132463 -0.848560
8 8 0 2.431122 -0.127862 -0.078967
9 1 0 2.636514 0.412556 0.702865
10 8 0 -2.954033 -0.145515 0.010927
11 1 0 -3.311102 -1.032875 0.047336
12 1 0 -3.724244 0.422470 -0.009041
---------------------------------------------------------------------
Rotational constants (GHZ): 23.7471085 1.7682748 1.6870511
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 124.2982980773 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) = -230.083753201 A.U. after 10 cycles
Convg = 0.4382D-08 -V/T = 2.0022
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 -0.003766156 -0.002388187 0.001932209
2 1 0.001867895 -0.003430348 -0.002393355
3 1 0.003299455 0.008362420 -0.007140252
4 1 0.001283146 0.001815685 0.004290156
5 6 0.008167761 0.002428085 -0.007750763
6 1 -0.001750483 -0.000081245 -0.007884915
7 1 -0.003214883 0.005767894 0.002901612
8 8 -0.014712598 0.013545851 0.022460668
9 1 0.010441879 -0.021358473 -0.010384181
10 8 -0.005726861 -0.015205078 0.012991898
11 1 -0.004476496 0.006460416 -0.005979812
12 1 0.008587340 0.004082980 -0.003043264
-------------------------------------------------------------------
Cartesian Forces: Max 0.022460668 RMS 0.008591294
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003982( 1) -0.002345( 14) 0.001882( 27)
2 H 0.001868( 2) -0.003430( 15) -0.002393( 28)
3 H 0.001899( 3) 0.003658( 16) -0.003120( 29)
4 H 0.001283( 4) 0.001816( 17) 0.004290( 30)
5 C 0.008168( 5) 0.002427( 18) -0.007752( 31)
6 H -0.001750( 6) -0.000081( 19) -0.007885( 32)
7 H -0.003215( 7) 0.005768( 20) 0.002902( 33)
8 O -0.014713( 8) 0.013546( 21) 0.022461( 34)
9 H 0.010442( 9) -0.021358( 22) -0.010384( 35)
X 3 0.000000( 10) 1 -0.000466( 23) 5 -0.000003( 36) 0
10 O 3 0.006327( 11) 10 -0.000466( 24) 1 0.000001( 37) 0
11 H 11 -0.009772( 12) 3 -0.002583( 25) 10 -0.000114( 38) 0
12 H 11 -0.009839( 13) 3 -0.003064( 26) 10 0.000111( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.022460668 RMS 0.007463134
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= -1.85D-03 DEPred=-1.23D-03 R= 1.51D+00
SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8071D-01
Trust test= 1.51D+00 RLast= 2.27D-01 DXMaxT set to 5.05D-01
The second derivative matrix:
rAH dih
rAH 0.01752
dih 0.00004 0.00000
Eigenvalues --- 0.00000 0.01752
RFO step: Lambda=-9.59420252D-06 EMin=-9.32221443D-08
RFO eigenvector is Hessian eigenvector with negative curvature.
Taking step of -1.00D+00 in eigenvector direction. Step.Grad= -9.55D-06.
Quartic linear search produced a step of 2.00000.
Maximum step size ( 0.505) exceeded in Quadratic search.
-- Step size scaled by 0.505
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 4.00635 0.00633 0.45380 0.00107 0.45487 4.46123
dih -0.00061 0.00000 -0.00122 -0.50454 -0.50575 -0.50636
Item Value Threshold Converged?
Maximum Force 0.006327 0.000450 NO
RMS Force 0.004474 0.000300 NO
Maximum Displacement 0.505755 0.001800 NO
RMS Displacement 0.480986 0.001200 NO
Predicted change in Energy=-1.075783D-03
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 3 1.000000( 9) 1 90.000( 20) 5 -29.012( 30) 0
11 10 O 3 2.360779( 10) 10 90.000( 21) 1 180.000( 31) 0
12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 3 127.740( 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 0.513604 -1.279893 0.498362
11 8 0 -1.033413 -2.532300 2.114374
12 1 0 -0.552328 -3.326471 2.346928
13 1 0 -1.855196 -2.598446 2.600716
---------------------------------------------------------------------
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 1.481949 2.438018 1.000000 2.059540 1.794333
11 O 3.454477 3.930846 2.360779 3.945810 4.244486
12 H 4.110654 4.709772 3.042333 4.583452 4.662770
13 H 4.110654 4.408593 3.042333 4.570316 5.049504
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 2.168375 1.740492 3.147320 3.614446 0.000000
11 O 4.231964 4.246135 5.618116 5.895772 2.563841
12 H 4.596634 4.471138 6.071872 6.451374 2.956668
13 H 5.005383 5.145963 6.388332 6.575297 3.430698
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 0.214233 0.742263 -0.075415
2 1 0 0.400651 1.435517 0.751847
3 1 0 -0.842666 0.462446 -0.046404
4 1 0 0.416298 1.264212 -1.013078
5 6 0 1.106671 -0.482784 0.039084
6 1 0 0.902690 -1.022456 0.974954
7 1 0 0.916017 -1.173857 -0.785129
8 8 0 2.493462 -0.154042 -0.067681
9 1 0 2.706368 0.424883 0.683994
10 8 0 -3.124014 -0.141549 0.016217
11 1 0 -3.520750 -0.963061 -0.273524
12 1 0 -3.859617 0.380173 0.337039
---------------------------------------------------------------------
Rotational constants (GHZ): 23.2971468 1.6183647 1.5502443
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 122.3873784403 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) = -230.085567471 A.U. after 13 cycles
Convg = 0.4480D-08 -V/T = 2.0023
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 -0.003875763 -0.002037360 0.001495606
2 1 0.001791492 -0.003864821 -0.002261878
3 1 0.002398636 0.006011483 -0.005191359
4 1 0.001130010 0.001591619 0.004708782
5 6 0.008972860 0.002240032 -0.007254745
6 1 -0.001869497 -0.000175635 -0.008031502
7 1 -0.003264902 0.005821858 0.002940928
8 8 -0.015361742 0.013302730 0.022567164
9 1 0.010562109 -0.021252976 -0.010391401
10 8 -0.004716336 -0.012502731 0.010688457
11 1 -0.003939827 0.008749407 -0.003431482
12 1 0.008172961 0.002116392 -0.005838571
-------------------------------------------------------------------
Cartesian Forces: Max 0.022567164 RMS 0.008323931
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.004093( 1) -0.002001( 14) 0.001436( 27)
2 H 0.001791( 2) -0.003865( 15) -0.002262( 28)
3 H 0.002132( 3) 0.004348( 16) -0.003702( 29)
4 H 0.001130( 4) 0.001592( 17) 0.004709( 30)
5 C 0.008974( 5) 0.002230( 18) -0.007266( 31)
6 H -0.001869( 6) -0.000176( 19) -0.008032( 32)
7 H -0.003265( 7) 0.005822( 20) 0.002941( 33)
8 O -0.015362( 8) 0.013303( 21) 0.022567( 34)
9 H 0.010562( 9) -0.021253( 22) -0.010391( 35)
X 3 0.000000( 10) 1 -0.000381( 23) 5 -0.000040( 36) 0
10 O 3 0.002213( 11) 10 -0.000381( 24) 1 0.000287( 37) 0
11 H 11 -0.010073( 12) 3 -0.002786( 25) 10 -0.000146( 38) 0
12 H 11 -0.010129( 13) 3 -0.003002( 26) 10 0.000106( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.022567164 RMS 0.007490766
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 3
DE= -1.81D-03 DEPred=-1.08D-03 R= 1.69D+00
SS= 1.41D+00 RLast= 6.80D-01 DXNew= 8.4853D-01 2.0407D+00
Trust test= 1.69D+00 RLast= 6.80D-01 DXMaxT set to 8.49D-01
The second derivative matrix:
rAH dih
rAH 0.01752
dih 0.00004 0.00000
Linear search step of 1.360 exceeds DXMaxT= 0.849 but not scaled.
Quartic linear search produced a step of 2.00000.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 4.46123 0.00221 0.90974 0.00000 0.90974 5.37097
dih -0.50636 -0.00004 -1.01151 0.00000 -1.01151 -1.51787
Item Value Threshold Converged?
Maximum Force 0.002213 0.000450 NO
RMS Force 0.001565 0.000300 NO
Maximum Displacement 1.011509 0.001800 NO
RMS Displacement 0.961973 0.001200 NO
Predicted change in Energy=-5.161378D-03
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 3 1.000000( 9) 1 90.000( 20) 5 -86.968( 30) 0
11 10 O 3 2.842195( 10) 10 90.000( 21) 1 180.000( 31) 0
12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 3 127.740( 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 -0.244789 -1.460383 -0.077051
11 8 0 -1.173388 -2.885759 2.409730
12 1 0 -1.266368 -3.816552 2.206725
13 1 0 -1.421106 -2.815283 3.331630
---------------------------------------------------------------------
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 1.481949 2.442163 1.000000 1.566608 2.355972
11 O 3.935892 4.396872 2.842195 4.412232 4.700974
12 H 4.584694 5.161618 3.510653 4.910957 5.305983
13 H 4.584694 4.885225 3.510653 5.167520 5.327350
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 2.973828 2.310540 3.494722 3.934996 0.000000
11 O 4.652567 4.667610 6.084468 6.367037 3.012984
12 H 5.344638 5.104910 6.681010 7.056569 3.436682
13 H 5.120517 5.390172 6.714596 6.909839 3.852089
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 0.365407 0.768978 -0.047605
2 1 0 0.569382 1.423275 0.806797
3 1 0 -0.699028 0.518225 -0.031015
4 1 0 0.584291 1.321838 -0.963524
5 6 0 1.222669 -0.484394 0.019151
6 1 0 1.001372 -1.054832 0.932572
7 1 0 1.014513 -1.136515 -0.832123
8 8 0 2.618424 -0.191016 -0.072790
9 1 0 2.845828 0.351343 0.701570
10 8 0 -3.465179 -0.133406 0.012099
11 1 0 -4.028161 -0.348194 -0.731641
12 1 0 -4.042610 -0.187268 0.773613
---------------------------------------------------------------------
Rotational constants (GHZ): 22.5192363 1.3648908 1.3198689
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 119.1713033040 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) = -230.086246192 A.U. after 13 cycles
Convg = 0.6327D-08 -V/T = 2.0023
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 -0.003807732 -0.000968657 0.000702720
2 1 0.001633542 -0.004413547 -0.002127197
3 1 0.001828984 0.004490949 -0.003904221
4 1 0.000989369 0.001340316 0.005090865
5 6 0.010001156 0.001826425 -0.007051117
6 1 -0.001943167 -0.000223711 -0.008129631
7 1 -0.003362914 0.005918247 0.003072536
8 8 -0.016161582 0.013022317 0.022812527
9 1 0.010703304 -0.021102630 -0.010427657
10 8 -0.004209430 -0.010945469 0.009317993
11 1 0.001440714 0.010315032 0.000646205
12 1 0.002887757 0.000740730 -0.010003023
-------------------------------------------------------------------
Cartesian Forces: Max 0.022812527 RMS 0.008250956
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003981( 1) -0.000933( 14) 0.000663( 27)
2 H 0.001634( 2) -0.004414( 15) -0.002127( 28)
3 H 0.002122( 3) 0.004565( 16) -0.003904( 29)
4 H 0.000989( 4) 0.001340( 17) 0.005091( 30)
5 C 0.010001( 5) 0.001827( 18) -0.007050( 31)
6 H -0.001943( 6) -0.000224( 19) -0.008130( 32)
7 H -0.003363( 7) 0.005918( 20) 0.003073( 33)
8 O -0.016162( 8) 0.013022( 21) 0.022813( 34)
9 H 0.010703( 9) -0.021103( 22) -0.010428( 35)
X 3 0.000000( 10) 1 -0.000028( 23) 5 0.000003( 36) 0
10 O 3 -0.000139( 11) 10 -0.000028( 24) 1 0.000374( 37) 0
11 H 11 -0.010307( 12) 3 -0.002943( 25) 10 -0.000055( 38) 0
12 H 11 -0.010327( 13) 3 -0.002744( 26) 10 0.000058( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.022812527 RMS 0.007580208
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 4
The second derivative matrix:
rAH dih
rAH 0.01752
dih 0.00004 0.00000
Eigenvalues --- 0.00000 0.01752
RFO step: Lambda=-1.03018523D-04 EMin=-9.32221443D-08
Quartic linear search produced a step of -0.14843.
Maximum step size ( 0.849) exceeded in Quadratic search.
-- Step size scaled by 0.851
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 5.37097 -0.00014 -0.13503 0.00374 -0.13129 5.23968
dih -1.51787 0.00000 0.15014 0.84852 0.99866 -0.51922
Item Value Threshold Converged?
Maximum Force 0.000139 0.000450 YES
RMS Force 0.000099 0.000300 YES
Maximum Displacement 0.998657 0.001800 NO
RMS Displacement 0.712234 0.001200 NO
Predicted change in Energy=-1.245147D-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 3 1.000000( 9) 1 90.000( 20) 5 -29.749( 30) 0
11 10 O 3 2.772718( 10) 10 90.000( 21) 1 180.000( 31) 0
12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 3 127.740( 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 0.508159 -1.286013 0.488458
11 8 0 -1.153187 -2.834748 2.367105
12 1 0 -0.676223 -3.633551 2.592162
13 1 0 -1.970849 -2.896262 2.860943
---------------------------------------------------------------------
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 1.481949 2.440697 1.000000 2.053086 1.799311
11 O 3.866415 4.329408 2.772718 4.344716 4.634783
12 H 4.516185 5.095759 3.442843 4.977728 5.069833
13 H 4.516185 4.816713 3.442843 4.969680 5.425145
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 2.178626 1.741887 3.149966 3.618481 0.000000
11 O 4.591129 4.606058 6.017019 6.298930 2.947535
12 H 4.981407 4.864520 6.481067 6.858674 3.367383
13 H 5.354603 5.490543 6.776589 6.972196 3.790392
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 0.343082 0.763901 -0.075353
2 1 0 0.543816 1.450094 0.754441
3 1 0 -0.720181 0.508983 -0.049629
4 1 0 0.559613 1.283742 -1.010957
5 6 0 1.206137 -0.482174 0.037472
6 1 0 0.987277 -1.019683 0.971224
7 1 0 1.001212 -1.166096 -0.789277
8 8 0 2.600538 -0.185888 -0.065097
9 1 0 2.825238 0.385611 0.688824
10 8 0 -3.415744 -0.137280 0.015588
11 1 0 -3.832171 -0.944501 -0.286429
12 1 0 -4.138474 0.396827 0.345165
---------------------------------------------------------------------
Rotational constants (GHZ): 22.6640654 1.4007525 1.3473420
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 119.5964169314 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) = -230.086242597 A.U. after 13 cycles
Convg = 0.6621D-08 -V/T = 2.0023
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 -0.003880486 -0.001104587 0.000750890
2 1 0.001698181 -0.004346523 -0.002109121
3 1 0.001869516 0.004604251 -0.004007210
4 1 0.001030238 0.001335477 0.005068086
5 6 0.009856549 0.001968655 -0.007035843
6 1 -0.001953257 -0.000199023 -0.008110859
7 1 -0.003348108 0.005884054 0.002996844
8 8 -0.016050097 0.013007665 0.022793042
9 1 0.010684760 -0.021124231 -0.010409164
10 8 -0.004230081 -0.011058339 0.009446192
11 1 -0.003988880 0.008978984 -0.003398429
12 1 0.008311667 0.002053617 -0.005984429
-------------------------------------------------------------------
Cartesian Forces: Max 0.022793042 RMS 0.008247924
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.004054( 1) -0.001082( 14) 0.000696( 27)
2 H 0.001698( 2) -0.004347( 15) -0.002109( 28)
3 H 0.002135( 3) 0.004561( 16) -0.003883( 29)
4 H 0.001030( 4) 0.001335( 17) 0.005068( 30)
5 C 0.009857( 5) 0.001964( 18) -0.007041( 31)
6 H -0.001953( 6) -0.000199( 19) -0.008111( 32)
7 H -0.003348( 7) 0.005884( 20) 0.002997( 33)
8 O -0.016050( 8) 0.013008( 21) 0.022793( 34)
9 H 0.010685( 9) -0.021124( 22) -0.010409( 35)
X 3 0.000000( 10) 1 -0.000298( 23) 5 -0.000018( 36) 0
10 O 3 0.000031( 11) 10 -0.000298( 24) 1 0.000238( 37) 0
11 H 11 -0.010280( 12) 3 -0.002803( 25) 10 -0.000114( 38) 0
12 H 11 -0.010319( 13) 3 -0.002927( 26) 10 0.000095( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.022793042 RMS 0.007565536
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
DE= 3.59D-06 DEPred=-1.25D-04 R=-2.89D-02
Trust test=-2.89D-02 RLast= 1.01D+00 DXMaxT set to 4.24D-01
The second derivative matrix:
rAH dih
rAH 0.01752
dih 0.00004 0.00000
Eigenvalues --- 0.00000 0.01752
RFO step: Lambda=-9.64188624D-06 EMin=-9.32221443D-08
RFO eigenvector is Hessian eigenvector with negative curvature.
Taking step of -1.00D+00 in eigenvector direction. Step.Grad= -9.44D-06.
Quartic linear search produced a step of -0.61324.
Maximum step size ( 0.424) exceeded in Quadratic search.
-- Step size scaled by 0.424
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 5.23968 0.00003 0.08051 0.00090 0.08141 5.32109
dih -0.51922 -0.00002 -0.61242 -0.42426 -1.03668 -1.55589
Item Value Threshold Converged?
Maximum Force 0.000031 0.000450 YES
RMS Force 0.000025 0.000300 YES
Maximum Displacement 1.036679 0.001800 NO
RMS Displacement 0.735299 0.001200 NO
Predicted change in Energy=-3.682970D-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 3 1.000000( 9) 1 90.000( 20) 5 -89.146( 30) 0
11 10 O 3 2.815799( 10) 10 90.000( 21) 1 180.000( 31) 0
12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 3 127.740( 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 -0.281025 -1.454076 -0.086677
11 8 0 -1.165713 -2.866378 2.393535
12 1 0 -1.286122 -3.792397 2.183244
13 1 0 -1.386002 -2.800677 3.322722
---------------------------------------------------------------------
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 1.481949 2.434159 1.000000 1.552834 2.378740
11 O 3.909496 4.371233 2.815799 4.386574 4.675815
12 H 4.558662 5.133909 3.484883 4.881422 5.288498
13 H 4.558662 4.862020 3.484883 5.145785 5.294546
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 2.999276 2.342054 3.510417 3.945027 0.000000
11 O 4.629198 4.644198 6.058837 6.341158 2.988097
12 H 5.332202 5.091381 6.661602 7.035283 3.410353
13 H 5.084958 5.356681 6.682843 6.879406 3.828617
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 0.357235 0.768028 -0.043285
2 1 0 0.560453 1.417850 0.814705
3 1 0 -0.706861 0.515760 -0.027944
4 1 0 0.575249 1.326253 -0.956154
5 6 0 1.216186 -0.484544 0.016404
6 1 0 0.995783 -1.060335 0.926677
7 1 0 1.008785 -1.132212 -0.838446
8 8 0 2.611534 -0.188788 -0.074094
9 1 0 2.838319 0.349573 0.703232
10 8 0 -3.446447 -0.133722 0.011553
11 1 0 -4.015895 -0.317235 -0.735632
12 1 0 -4.017050 -0.220484 0.775174
---------------------------------------------------------------------
Rotational constants (GHZ): 22.5543656 1.3771072 1.3314556
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 119.3298128594 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) = -230.086251640 A.U. after 13 cycles
Convg = 0.6346D-08 -V/T = 2.0023
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 -0.003807039 -0.001010830 0.000745155
2 1 0.001635194 -0.004395758 -0.002135464
3 1 0.001843690 0.004530526 -0.003937013
4 1 0.000994374 0.001352505 0.005074343
5 6 0.009961953 0.001826114 -0.007068325
6 1 -0.001938176 -0.000221774 -0.008124781
7 1 -0.003361416 0.005917189 0.003074291
8 8 -0.016131004 0.013040087 0.022803347
9 1 0.010697119 -0.021108229 -0.010427984
10 8 -0.004224071 -0.010988131 0.009355749
11 1 0.001703779 0.010267288 0.000705976
12 1 0.002625597 0.000791014 -0.010065293
-------------------------------------------------------------------
Cartesian Forces: Max 0.022803347 RMS 0.008252056
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003983( 1) -0.000974( 14) 0.000706( 27)
2 H 0.001635( 2) -0.004396( 15) -0.002135( 28)
3 H 0.002125( 3) 0.004563( 16) -0.003903( 29)
4 H 0.000994( 4) 0.001353( 17) 0.005074( 30)
5 C 0.009962( 5) 0.001827( 18) -0.007067( 31)
6 H -0.001938( 6) -0.000222( 19) -0.008125( 32)
7 H -0.003361( 7) 0.005917( 20) 0.003074( 33)
8 O -0.016131( 8) 0.013040( 21) 0.022803( 34)
9 H 0.010697( 9) -0.021108( 22) -0.010428( 35)
X 3 0.000000( 10) 1 -0.000018( 23) 5 0.000005( 36) 0
10 O 3 -0.000084( 11) 10 -0.000018( 24) 1 0.000380( 37) 0
11 H 11 -0.010302( 12) 3 -0.002962( 25) 10 -0.000052( 38) 0
12 H 11 -0.010321( 13) 3 -0.002750( 26) 10 0.000057( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.022803347 RMS 0.007577326
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 4 6
DE= -5.45D-06 DEPred=-3.68D-05 R= 1.48D-01
Trust test= 1.48D-01 RLast= 6.27D-02 DXMaxT set to 4.24D-01
The second derivative matrix:
rAH dih
rAH 0.00712
dih -0.00393 -0.00001
Eigenvalues --- -0.00175 0.00886
RFO step: Lambda=-1.74824465D-03 EMin=-1.74822379D-03
RFO eigenvector is Hessian eigenvector with negative curvature.
Taking step of 1.00D+00 in eigenvector direction. Step.Grad= -5.64D-06.
Quartic linear search produced a step of 1.32684.
Maximum step size ( 0.424) exceeded in Quadratic search.
-- Step size scaled by 0.424
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 5.32109 -0.00008 -0.06618 0.17193 0.10575 5.42684
dih -1.55589 0.00000 -0.05045 0.38786 0.33742 -1.21848
Item Value Threshold Converged?
Maximum Force 0.000084 0.000450 YES
RMS Force 0.000060 0.000300 YES
Maximum Displacement 0.337416 0.001800 NO
RMS Displacement 0.250032 0.001200 NO
Predicted change in Energy=-9.339069D-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 3 1.000000( 9) 1 90.000( 20) 5 -69.814( 30) 0
11 10 O 3 2.871758( 10) 10 90.000( 21) 1 180.000( 31) 0
12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 3 127.740( 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 0.031249 -1.476188 0.034855
11 8 0 -1.181983 -2.907464 2.427867
12 1 0 -1.066017 -3.850220 2.309569
13 1 0 -1.638648 -2.825026 3.265061
---------------------------------------------------------------------
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 1.481949 2.484981 1.000000 1.695056 2.172943
11 O 3.965456 4.425598 2.871758 4.440978 4.729168
12 H 4.613854 5.204812 3.539527 4.972300 5.275084
13 H 4.613854 4.898347 3.539527 5.164812 5.413744
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 2.754380 2.073649 3.372663 3.847470 0.000000
11 O 4.678778 4.693868 6.113183 6.396026 3.040887
12 H 5.281369 5.055138 6.662304 7.048702 3.466172
13 H 5.239317 5.488220 6.790079 6.976110 3.878421
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 0.374440 0.768061 -0.076209
2 1 0 0.578901 1.453446 0.753344
3 1 0 -0.690333 0.519490 -0.050821
4 1 0 0.594463 1.286155 -1.011967
5 6 0 1.230013 -0.483075 0.037583
6 1 0 1.007556 -1.018823 0.971498
7 1 0 1.021373 -1.166162 -0.788927
8 8 0 2.626196 -0.195145 -0.064526
9 1 0 2.853973 0.375368 0.689218
10 8 0 -3.486144 -0.133191 0.015842
11 1 0 -3.998454 -0.585008 -0.654704
12 1 0 -4.114611 0.052312 0.713589
---------------------------------------------------------------------
Rotational constants (GHZ): 22.4878596 1.3519284 1.3065232
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 118.9964550909 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) = -230.086236391 A.U. after 13 cycles
Convg = 0.3297D-08 -V/T = 2.0023
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 -0.003817481 -0.000938152 0.000634376
2 1 0.001644593 -0.004423307 -0.002111856
3 1 0.001813583 0.004449081 -0.003873088
4 1 0.000981873 0.001321481 0.005117369
5 6 0.010036268 0.001872292 -0.006989742
6 1 -0.001956109 -0.000230106 -0.008141904
7 1 -0.003358204 0.005911789 0.003051810
8 8 -0.016190158 0.012989098 0.022812637
9 1 0.010711508 -0.021099019 -0.010421865
10 8 -0.004186619 -0.010901129 0.009281671
11 1 -0.000562401 0.010415687 -0.000142639
12 1 0.004883147 0.000632285 -0.009216768
-------------------------------------------------------------------
Cartesian Forces: Max 0.022812637 RMS 0.008247340
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003991( 1) -0.000907( 14) 0.000590( 27)
2 H 0.001645( 2) -0.004423( 15) -0.002112( 28)
3 H 0.002121( 3) 0.004566( 16) -0.003904( 29)
4 H 0.000982( 4) 0.001321( 17) 0.005117( 30)
5 C 0.010036( 5) 0.001871( 18) -0.006991( 31)
6 H -0.001956( 6) -0.000230( 19) -0.008142( 32)
7 H -0.003358( 7) 0.005912( 20) 0.003052( 33)
8 O -0.016190( 8) 0.012989( 21) 0.022813( 34)
9 H 0.010712( 9) -0.021099( 22) -0.010422( 35)
X 3 0.000000( 10) 1 -0.000115( 23) 5 -0.000006( 36) 0
10 O 3 -0.000195( 11) 10 -0.000115( 24) 1 0.000358( 37) 0
11 H 11 -0.010309( 12) 3 -0.002885( 25) 10 -0.000080( 38) 0
12 H 11 -0.010336( 13) 3 -0.002772( 26) 10 0.000075( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.022812637 RMS 0.007580751
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 4 7 6
DE= 1.52D-05 DEPred=-9.34D-05 R=-1.63D-01
Trust test=-1.63D-01 RLast= 3.54D-01 DXMaxT set to 2.12D-01
The second derivative matrix:
rAH dih
rAH 0.00581
dih -0.00256 0.00117
Eigenvalues --- 0.00003 0.00695
RFO step: Lambda=-7.25527411D-05 EMin= 3.18969948D-05
Skip linear search -- no minimum in search direction.
Maximum step size ( 0.212) exceeded in Quadratic search.
-- Step size scaled by 0.262
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 5.42684 -0.00019 0.00000 -0.09203 -0.09203 5.33481
dih -1.21848 -0.00001 0.00000 -0.19113 -0.19113 -1.40961
Item Value Threshold Converged?
Maximum Force 0.000195 0.000450 YES
RMS Force 0.000138 0.000300 YES
Maximum Displacement 0.191131 0.001800 NO
RMS Displacement 0.150000 0.001200 NO
Predicted change in Energy=-2.926974D-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 3 1.000000( 9) 1 90.000( 20) 5 -80.765( 30) 0
11 10 O 3 2.823060( 10) 10 90.000( 21) 1 180.000( 31) 0
12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 3 127.740( 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 -0.142595 -1.473079 -0.043814
11 8 0 -1.167824 -2.871709 2.397990
12 1 0 -1.183448 -3.812113 2.220144
13 1 0 -1.492898 -2.791623 3.294731
---------------------------------------------------------------------
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 1.481949 2.461829 1.000000 1.609320 2.290275
11 O 3.916757 4.378285 2.823060 4.393630 4.682734
12 H 4.565822 5.150706 3.491971 4.902444 5.265816
13 H 4.565822 4.858692 3.491971 5.139491 5.330866
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 2.898156 2.222040 3.450057 3.904969 0.000000
11 O 4.635623 4.650635 6.065887 6.348276 2.994940
12 H 5.296131 5.057260 6.644765 7.025383 3.417595
13 H 5.135780 5.401573 6.713598 6.903846 3.835070
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 0.359460 0.767284 -0.059537
2 1 0 0.562709 1.435106 0.784512
3 1 0 -0.704722 0.515744 -0.039078
4 1 0 0.577853 1.305936 -0.984001
5 6 0 1.217985 -0.484018 0.026915
6 1 0 0.997198 -1.040286 0.949156
7 1 0 1.010552 -1.149618 -0.814041
8 8 0 2.613450 -0.190703 -0.069533
9 1 0 2.840247 0.363962 0.696239
10 8 0 -3.451596 -0.133532 0.013729
11 1 0 -3.995492 -0.438958 -0.712304
12 1 0 -4.047842 -0.097600 0.761681
---------------------------------------------------------------------
Rotational constants (GHZ): 22.5464715 1.3738803 1.3281095
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 119.2861580644 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) = -230.086250672 A.U. after 12 cycles
Convg = 0.3819D-08 -V/T = 2.0023
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 -0.003808877 -0.001009455 0.000720360
2 1 0.001640392 -0.004394697 -0.002131064
3 1 0.001839431 0.004518607 -0.003929337
4 1 0.000989323 0.001347498 0.005084363
5 6 0.009970086 0.001851109 -0.007034352
6 1 -0.001943837 -0.000227217 -0.008132118
7 1 -0.003357518 0.005913902 0.003065062
8 8 -0.016138099 0.013029091 0.022797696
9 1 0.010700079 -0.021108159 -0.010425116
10 8 -0.004215943 -0.010977491 0.009346264
11 1 0.000701443 0.010397287 0.000404017
12 1 0.003623519 0.000659525 -0.009765774
-------------------------------------------------------------------
Cartesian Forces: Max 0.022797696 RMS 0.008250215
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003986( 1) -0.000974( 14) 0.000679( 27)
2 H 0.001640( 2) -0.004395( 15) -0.002131( 28)
3 H 0.002126( 3) 0.004562( 16) -0.003903( 29)
4 H 0.000989( 4) 0.001347( 17) 0.005084( 30)
5 C 0.009970( 5) 0.001851( 18) -0.007035( 31)
6 H -0.001944( 6) -0.000227( 19) -0.008132( 32)
7 H -0.003358( 7) 0.005914( 20) 0.003065( 33)
8 O -0.016138( 8) 0.013029( 21) 0.022798( 34)
9 H 0.010700( 9) -0.021108( 22) -0.010425( 35)
X 3 0.000000( 10) 1 -0.000063( 23) 5 -0.000001( 36) 0
10 O 3 -0.000099( 11) 10 -0.000063( 24) 1 0.000378( 37) 0
11 H 11 -0.010301( 12) 3 -0.002938( 25) 10 -0.000066( 38) 0
12 H 11 -0.010324( 13) 3 -0.002768( 26) 10 0.000066( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.022797696 RMS 0.007576632
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 7 8 6
DE= 9.68D-07 DEPred=-2.93D-06 R=-3.31D-01
Trust test=-3.31D-01 RLast= 1.47D-01 DXMaxT set to 1.06D-01
The second derivative matrix:
rAH dih
rAH 0.00627
dih -0.00133 0.00024
Energy Rises -- skip Quadratic search.
Skip linear search -- no minimum in search direction.
Steepest descent instead of Quadratic search.
Steepest descent step scaled to max of 0.05000.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 5.33481 -0.00010 0.00000 -0.05000 -0.05000 5.28481
dih -1.40961 0.00000 0.00000 -0.00027 -0.00027 -1.40988
Item Value Threshold Converged?
Maximum Force 0.000099 0.000450 YES
RMS Force 0.000070 0.000300 YES
Maximum Displacement 0.050000 0.001800 NO
RMS Displacement 0.035356 0.001200 NO
Predicted change in Energy=-3.812537D-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 3 1.000000( 9) 1 90.000( 20) 5 -80.780( 30) 0
11 10 O 3 2.796601( 10) 10 90.000( 21) 1 180.000( 31) 0
12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 3 127.740( 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 -0.142846 -1.473058 -0.043907
11 8 0 -1.160131 -2.852283 2.381757
12 1 0 -1.175946 -3.792670 2.203841
13 1 0 -1.485014 -2.772214 3.278569
---------------------------------------------------------------------
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 1.481949 2.461786 1.000000 1.609207 2.290440
11 O 3.890298 4.352592 2.796601 4.367918 4.657526
12 H 4.539732 5.125845 3.466146 4.876208 5.240509
13 H 4.539732 4.832362 3.466146 5.114524 5.305761
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 2.898350 2.222257 3.450168 3.905046 0.000000
11 O 4.612222 4.627191 6.040199 6.322338 2.970013
12 H 5.272803 5.032702 6.619026 6.999772 3.391204
13 H 5.111554 5.378453 6.688037 6.877717 3.811570
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 0.351261 0.766059 -0.059595
2 1 0 0.553696 1.434329 0.784294
3 1 0 -0.712576 0.513078 -0.038967
4 1 0 0.568820 1.304818 -0.984193
5 6 0 1.211495 -0.484057 0.027018
6 1 0 0.991567 -1.040436 0.949397
7 1 0 1.004875 -1.150110 -0.813779
8 8 0 2.606550 -0.188867 -0.069645
9 1 0 2.832677 0.366263 0.695989
10 8 0 -3.432823 -0.133798 0.013778
11 1 0 -3.976430 -0.439919 -0.712178
12 1 0 -4.028987 -0.098717 0.761835
---------------------------------------------------------------------
Rotational constants (GHZ): 22.5822149 1.3862604 1.3398016
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 119.4463889432 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) = -230.086254203 A.U. after 8 cycles
Convg = 0.7878D-08 -V/T = 2.0023
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 -0.003808216 -0.001056197 0.000759896
2 1 0.001643591 -0.004374374 -0.002139109
3 1 0.001854908 0.004560041 -0.003964365
4 1 0.000993033 0.001359771 0.005069007
5 6 0.009929215 0.001858489 -0.007042717
6 1 -0.001940000 -0.000227006 -0.008129171
7 1 -0.003354514 0.005911799 0.003064400
8 8 -0.016106490 0.013045567 0.022785575
9 1 0.010694205 -0.021114330 -0.010424630
10 8 -0.004230023 -0.011022291 0.009385604
11 1 0.000704669 0.010392231 0.000396948
12 1 0.003619621 0.000666299 -0.009761439
-------------------------------------------------------------------
Cartesian Forces: Max 0.022785575 RMS 0.008250964
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003989( 1) -0.001019( 14) 0.000718( 27)
2 H 0.001644( 2) -0.004374( 15) -0.002139( 28)
3 H 0.002129( 3) 0.004560( 16) -0.003902( 29)
4 H 0.000993( 4) 0.001360( 17) 0.005069( 30)
5 C 0.009929( 5) 0.001858( 18) -0.007043( 31)
6 H -0.001940( 6) -0.000227( 19) -0.008129( 32)
7 H -0.003355( 7) 0.005912( 20) 0.003064( 33)
8 O -0.016106( 8) 0.013046( 21) 0.022786( 34)
9 H 0.010694( 9) -0.021114( 22) -0.010425( 35)
X 3 0.000000( 10) 1 -0.000065( 23) 5 -0.000001( 36) 0
10 O 3 -0.000041( 11) 10 -0.000065( 24) 1 0.000384( 37) 0
11 H 11 -0.010295( 12) 3 -0.002951( 25) 10 -0.000068( 38) 0
12 H 11 -0.010318( 13) 3 -0.002779( 26) 10 0.000067( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.022785575 RMS 0.007573209
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 8 6 9
The second derivative matrix:
rAH dih
rAH 0.00102
dih -0.00032 -0.00011
Eigenvalues --- -0.00020 0.00110
RFO step: Lambda=-1.95981054D-04 EMin=-1.95602565D-04
RFO eigenvector is Hessian eigenvector with negative curvature.
Taking step of -2.65D-01 in eigenvector direction. Step.Grad= -2.28D-06.
Quartic linear search produced a step of 0.54389.
Maximum step size ( 0.106) exceeded in Quadratic search.
-- Step size scaled by 0.400
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 5.28481 -0.00004 -0.01973 -0.02706 -0.04679 5.23802
dih -1.40988 0.00000 0.07942 -0.10256 -0.02314 -1.43302
Item Value Threshold Converged?
Maximum Force 0.000041 0.000450 YES
RMS Force 0.000029 0.000300 YES
Maximum Displacement 0.046792 0.001800 NO
RMS Displacement 0.036911 0.001200 NO
Predicted change in Energy=-1.204204D-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 3 1.000000( 9) 1 90.000( 20) 5 -82.106( 30) 0
11 10 O 3 2.771840( 10) 10 90.000( 21) 1 180.000( 31) 0
12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 3 127.740( 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 -0.164529 -1.470999 -0.051719
11 8 0 -1.152931 -2.834103 2.366566
12 1 0 -1.185159 -3.772932 2.182736
13 1 0 -1.461402 -2.755592 3.269291
---------------------------------------------------------------------
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 1.481949 2.457973 1.000000 1.599675 2.304567
11 O 3.865537 4.328555 2.771840 4.343863 4.633947
12 H 4.515319 5.101217 3.441986 4.849296 5.221492
13 H 4.515319 4.809184 3.441986 5.093421 5.277677
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 2.914904 2.240980 3.459694 3.911635 0.000000
11 O 4.590353 4.605281 6.016166 6.298069 2.946709
12 H 5.257854 5.015979 6.598679 6.978574 3.366507
13 H 5.081818 5.351000 6.660424 6.850452 3.789613
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 0.343590 0.765080 -0.057241
2 1 0 0.545287 1.431099 0.788603
3 1 0 -0.719922 0.510684 -0.037225
4 1 0 0.560338 1.306857 -0.980263
5 6 0 1.205426 -0.484192 0.025549
6 1 0 0.986330 -1.043586 0.946301
7 1 0 0.999540 -1.148009 -0.817195
8 8 0 2.600090 -0.186939 -0.070419
9 1 0 2.825614 0.366202 0.696830
10 8 0 -3.415258 -0.134050 0.013501
11 1 0 -3.962621 -0.422080 -0.717023
12 1 0 -4.007319 -0.118576 0.765469
---------------------------------------------------------------------
Rotational constants (GHZ): 22.6155475 1.3979482 1.3509087
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 119.5979898365 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) = -230.086254781 A.U. after 9 cycles
Convg = 0.3452D-08 -V/T = 2.0023
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 -0.003806988 -0.001099657 0.000800439
2 1 0.001645516 -0.004355622 -0.002147409
3 1 0.001870452 0.004601644 -0.003999112
4 1 0.000997075 0.001372087 0.005053059
5 6 0.009890364 0.001861334 -0.007055823
6 1 -0.001935480 -0.000226075 -0.008125367
7 1 -0.003352306 0.005910437 0.003065424
8 8 -0.016076279 0.013062547 0.022775278
9 1 0.010688337 -0.021120005 -0.010424706
10 8 -0.004244641 -0.011066130 0.009423934
11 1 0.000862439 0.010373796 0.000445495
12 1 0.003461510 0.000685645 -0.009811212
-------------------------------------------------------------------
Cartesian Forces: Max 0.022775278 RMS 0.008252074
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003990( 1) -0.001062( 14) 0.000759( 27)
2 H 0.001646( 2) -0.004356( 15) -0.002147( 28)
3 H 0.002133( 3) 0.004557( 16) -0.003900( 29)
4 H 0.000997( 4) 0.001372( 17) 0.005053( 30)
5 C 0.009890( 5) 0.001861( 18) -0.007056( 31)
6 H -0.001935( 6) -0.000226( 19) -0.008125( 32)
7 H -0.003352( 7) 0.005910( 20) 0.003065( 33)
8 O -0.016076( 8) 0.013063( 21) 0.022775( 34)
9 H 0.010688( 9) -0.021120( 22) -0.010425( 35)
X 3 0.000000( 10) 1 -0.000061( 23) 5 0.000000( 36) 0
10 O 3 0.000018( 11) 10 -0.000061( 24) 1 0.000391( 37) 0
11 H 11 -0.010289( 12) 3 -0.002965( 25) 10 -0.000067( 38) 0
12 H 11 -0.010312( 13) 3 -0.002785( 26) 10 0.000067( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.022775278 RMS 0.007570155
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 6 9 10
DE= -5.78D-07 DEPred=-1.20D-06 R= 4.80D-01
Trust test= 4.80D-01 RLast= 5.22D-02 DXMaxT set to 1.06D-01
The second derivative matrix:
rAH dih
rAH 0.00129
dih -0.00002 -0.00002
Eigenvalues --- -0.00002 0.00129
RFO step: Lambda=-2.44143588D-05 EMin=-2.43994577D-05
RFO eigenvector is Hessian eigenvector with negative curvature.
Taking step of -2.65D-01 in eigenvector direction. Step.Grad= -1.49D-07.
Quartic linear search produced a step of -0.28890.
Maximum step size ( 0.106) exceeded in Quadratic search.
-- Step size scaled by 0.400
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 5.23802 0.00002 0.01352 -0.00178 0.01174 5.24975
dih -1.43302 0.00000 0.00668 -0.10605 -0.09937 -1.53238
Item Value Threshold Converged?
Maximum Force 0.000018 0.000450 YES
RMS Force 0.000012 0.000300 YES
Maximum Displacement 0.099366 0.001800 NO
RMS Displacement 0.070751 0.001200 NO
Predicted change in Energy=-2.326253D-07
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 3 1.000000( 9) 1 90.000( 20) 5 -87.799( 30) 0
11 10 O 3 2.778050( 10) 10 90.000( 21) 1 180.000( 31) 0
12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 3 127.740( 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 -0.258604 -1.458088 -0.080852
11 8 0 -1.154737 -2.838663 2.370376
12 1 0 -1.258175 -3.767719 2.164493
13 1 0 -1.391998 -2.769925 3.295154
---------------------------------------------------------------------
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 1.481949 2.439175 1.000000 1.561271 2.364684
11 O 3.871747 4.334583 2.778050 4.349896 4.639860
12 H 4.521442 5.100218 3.448045 4.845978 5.247720
13 H 4.521442 4.822596 3.448045 5.108282 5.263412
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 2.983612 2.322548 3.500714 3.938857 0.000000
11 O 4.595836 4.610774 6.022194 6.304156 2.952552
12 H 5.292394 5.049724 6.621067 6.996160 3.372701
13 H 5.057246 5.330041 6.650185 6.844773 3.795117
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 0.345533 0.766114 -0.046125
2 1 0 0.547557 1.419637 0.809333
3 1 0 -0.718066 0.511829 -0.029708
4 1 0 0.562376 1.321237 -0.961161
5 6 0 1.206934 -0.484539 0.018314
6 1 0 0.987737 -1.057243 0.930823
7 1 0 1.000723 -1.135904 -0.834011
8 8 0 2.601694 -0.186409 -0.073458
9 1 0 2.827496 0.355388 0.701762
10 8 0 -3.419666 -0.134069 0.011991
11 1 0 -3.984674 -0.338826 -0.733041
12 1 0 -3.994176 -0.201747 0.774611
---------------------------------------------------------------------
Rotational constants (GHZ): 22.6057282 1.3948860 1.3482263
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 119.5597092417 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) = -230.086254725 A.U. after 10 cycles
Convg = 0.5242D-08 -V/T = 2.0023
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 -0.003805966 -0.001080142 0.000800782
2 1 0.001640443 -0.004365319 -0.002147025
3 1 0.001866549 0.004591573 -0.003988887
4 1 0.000999026 0.001370231 0.005052681
5 6 0.009902458 0.001840379 -0.007076115
6 1 -0.001933141 -0.000222315 -0.008121487
7 1 -0.003356434 0.005913680 0.003072251
8 8 -0.016085066 0.013063129 0.022784502
9 1 0.010688817 -0.021117364 -0.010426933
10 8 -0.004244064 -0.011053851 0.009413310
11 1 0.001542115 0.010287990 0.000653441
12 1 0.002785263 0.000772009 -0.010016522
-------------------------------------------------------------------
Cartesian Forces: Max 0.022784502 RMS 0.008253007
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003987( 1) -0.001042( 14) 0.000761( 27)
2 H 0.001640( 2) -0.004365( 15) -0.002147( 28)
3 H 0.002130( 3) 0.004558( 16) -0.003900( 29)
4 H 0.000999( 4) 0.001370( 17) 0.005053( 30)
5 C 0.009902( 5) 0.001841( 18) -0.007075( 31)
6 H -0.001933( 6) -0.000222( 19) -0.008121( 32)
7 H -0.003356( 7) 0.005914( 20) 0.003072( 33)
8 O -0.016085( 8) 0.013063( 21) 0.022785( 34)
9 H 0.010689( 9) -0.021117( 22) -0.010427( 35)
X 3 0.000000( 10) 1 -0.000029( 23) 5 0.000004( 36) 0
10 O 3 0.000002( 11) 10 -0.000029( 24) 1 0.000389( 37) 0
11 H 11 -0.010293( 12) 3 -0.002976( 25) 10 -0.000056( 38) 0
12 H 11 -0.010312( 13) 3 -0.002768( 26) 10 0.000060( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.022784502 RMS 0.007572139
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 11 10
DE= 5.58D-08 DEPred=-2.33D-07 R=-2.40D-01
Trust test=-2.40D-01 RLast= 1.00D-01 DXMaxT set to 5.30D-02
The second derivative matrix:
rAH dih
rAH 0.00127
dih -0.00001 0.00004
Linear search step of 0.060 exceeds DXMaxT= 0.053 but not scaled.
Quartic linear search produced a step of -0.60095.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 5.24975 0.00000 -0.00705 0.00000 -0.00705 5.24270
dih -1.53238 0.00000 0.05971 0.00000 0.05971 -1.47267
Item Value Threshold Converged?
Maximum Force 0.000004 0.000450 YES
RMS Force 0.000003 0.000300 YES
Maximum Displacement 0.059714 0.001800 NO
RMS Displacement 0.042517 0.001200 NO
Predicted change in Energy=-9.971490D-08
Optimization completed on the basis of negligible forces.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
---------------------- ----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! rAH 2.7781 -DE/DX = 0.0 !
! dih -87.7991 -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 3 1.000000( 9) 1 90.000( 20) 5 -87.799( 30) 0
11 10 O 3 2.778050( 10) 10 90.000( 21) 1 180.000( 31) 0
12 11 H 11 0.957200( 11) 3 127.740( 22) 10 0.000( 32) 0
13 12 H 11 0.957200( 12) 3 127.740( 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 -0.258604 -1.458088 -0.080852
11 8 0 -1.154737 -2.838663 2.370376
12 1 0 -1.258175 -3.767719 2.164493
13 1 0 -1.391998 -2.769925 3.295154
---------------------------------------------------------------------
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 1.481949 2.439175 1.000000 1.561271 2.364684
11 O 3.871747 4.334583 2.778050 4.349896 4.639860
12 H 4.521442 5.100218 3.448045 4.845978 5.247720
13 H 4.521442 4.822596 3.448045 5.108282 5.263412
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 2.983612 2.322548 3.500714 3.938857 0.000000
11 O 4.595836 4.610774 6.022194 6.304156 2.952552
12 H 5.292394 5.049724 6.621067 6.996160 3.372701
13 H 5.057246 5.330041 6.650185 6.844773 3.795117
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 0.345533 0.766114 -0.046125
2 1 0 0.547557 1.419637 0.809333
3 1 0 -0.718066 0.511829 -0.029708
4 1 0 0.562376 1.321237 -0.961161
5 6 0 1.206934 -0.484539 0.018314
6 1 0 0.987737 -1.057243 0.930823
7 1 0 1.000723 -1.135904 -0.834011
8 8 0 2.601694 -0.186409 -0.073458
9 1 0 2.827496 0.355388 0.701762
10 8 0 -3.419666 -0.134069 0.011991
11 1 0 -3.984674 -0.338826 -0.733041
12 1 0 -3.994176 -0.201747 0.774611
---------------------------------------------------------------------
Rotational constants (GHZ): 22.6057282 1.3948860 1.3482263
**********************************************************************
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 -- -20.56928 -20.54732 -11.26354 -11.20283 -1.35017
Alpha occ. eigenvalues -- -1.33745 -0.99684 -0.83110 -0.71529 -0.67014
Alpha occ. eigenvalues -- -0.60603 -0.58984 -0.57903 -0.52912 -0.50712
Alpha occ. eigenvalues -- -0.50652 -0.46732 -0.42735
Alpha virt. eigenvalues -- 0.19961 0.23220 0.28396 0.29790 0.30536
Alpha virt. eigenvalues -- 0.31857 0.35239 0.36021 0.41200 0.43421
Alpha virt. eigenvalues -- 0.74010 0.76484 0.80039 0.82336 0.91056
Alpha virt. eigenvalues -- 0.93007 1.01525 1.07418 1.08189 1.14826
Alpha virt. eigenvalues -- 1.15387 1.15958 1.17074 1.19137 1.20293
Alpha virt. eigenvalues -- 1.22021 1.28575 1.31222 1.37271 1.41506
Alpha virt. eigenvalues -- 1.43342 1.44390 1.62959 1.73430 1.79732
Alpha virt. eigenvalues -- 1.84810 2.02517 2.03953 2.05479 2.05889
Alpha virt. eigenvalues -- 2.12058 2.23052 2.28756 2.42652 2.48330
Alpha virt. eigenvalues -- 2.55584 2.61788 2.63685 2.71269 2.75827
Alpha virt. eigenvalues -- 2.86048 2.93876 3.00072 3.19494 3.99524
Alpha virt. eigenvalues -- 4.15348 4.62211 4.83978
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.186279 0.383178 0.374423 0.386101 0.342355 -0.053640
2 H 0.383178 0.565877 -0.023999 -0.029841 -0.037367 -0.004478
3 H 0.374423 -0.023999 0.489038 -0.021220 -0.029829 0.000999
4 H 0.386101 -0.029841 -0.021220 0.530100 -0.036213 0.004746
5 C 0.342355 -0.037367 -0.029829 -0.036213 4.761131 0.397497
6 H -0.053640 -0.004478 0.000999 0.004746 0.397497 0.596058
7 H -0.043911 0.004286 -0.000791 -0.004442 0.407872 -0.037755
8 O -0.051007 -0.000823 0.002843 0.001791 0.214422 -0.036639
9 H -0.003662 0.003666 -0.000041 -0.000430 -0.027467 -0.004748
10 O -0.001674 0.000013 0.006895 0.000010 0.000016 0.000001
11 H 0.000071 0.000000 -0.000209 -0.000001 -0.000001 0.000000
12 H 0.000072 -0.000002 -0.000210 0.000000 -0.000001 0.000000
7 8 9 10 11 12
1 C -0.043911 -0.051007 -0.003662 -0.001674 0.000071 0.000072
2 H 0.004286 -0.000823 0.003666 0.000013 0.000000 -0.000002
3 H -0.000791 0.002843 -0.000041 0.006895 -0.000209 -0.000210
4 H -0.004442 0.001791 -0.000430 0.000010 -0.000001 0.000000
5 C 0.407872 0.214422 -0.027467 0.000016 -0.000001 -0.000001
6 H -0.037755 -0.036639 -0.004748 0.000001 0.000000 0.000000
7 H 0.539772 -0.038476 0.005922 0.000002 0.000000 0.000000
8 O -0.038476 8.391531 0.255788 0.000000 0.000000 0.000000
9 H 0.005922 0.255788 0.343841 0.000000 0.000000 0.000000
10 O 0.000002 0.000000 0.000000 8.330743 0.265009 0.264872
11 H 0.000000 0.000000 0.000000 0.265009 0.316673 -0.018224
12 H 0.000000 0.000000 0.000000 0.264872 -0.018224 0.317469
Mulliken atomic charges:
1
1 C -0.518584
2 H 0.139490
3 H 0.202102
4 H 0.169399
5 C 0.007585
6 H 0.137960
7 H 0.167522
8 O -0.739428
9 H 0.427131
10 O -0.865885
11 H 0.436682
12 H 0.436025
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.007593
5 C 0.313067
8 O -0.312296
10 O 0.006822
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): = 823.5071
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -3.7657 Y= 0.0502 Z= 1.3413 Tot= 3.9977
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -15.3867 YY= -26.9918 ZZ= -23.0191
XY= 5.2197 XZ= 4.0204 YZ= 0.9876
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 6.4125 YY= -5.1926 ZZ= -1.2199
XY= 5.2197 XZ= 4.0204 YZ= 0.9876
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -112.2835 YYY= -1.9678 ZZZ= 1.1004 XYY= -1.2576
XXY= -2.9144 XXZ= 13.5447 XZZ= -9.3128 YZZ= -0.8953
YYZ= -0.1337 XYZ= 0.9270
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -416.1078 YYYY= -83.4427 ZZZZ= -38.3792 XXXY= 79.6192
XXXZ= 33.3697 YYYX= 3.5321 YYYZ= 1.0817 ZZZX= 2.6114
ZZZY= 0.9101 XXYY= -153.3097 XXZZ= -97.5466 YYZZ= -18.6555
XXYZ= 9.2666 YYXZ= 1.0643 ZZXY= 4.8207
N-N= 1.195597092417D+02 E-N=-7.814475638871D+02 KE= 2.295482139443D+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-H12\\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,3,1.,1,90.,5,dih,0\O,3,rAH,
10,90.,1,180.,0\H,11,0.9572,3,127.74,10,0.,0\H,11,0.9572,3,127.74,10,1
80.,0\\rAH=2.77805004\dih=-87.79910412\\Version=AM64L-G09RevA.01\State
=1-A\HF=-230.0862547\RMSD=5.242e-09\RMSF=8.253e-03\Dipole=-0.7692468,-
0.6549553,1.2054253\Quadrupole=-5.0545881,6.1274244,-1.0728364,1.96279
5,-0.5040766,-2.7445555\PG=C01 [X(C2H8O2)]\\@
REPARTEE - WHAT YOU THINK OF AFTER YOU BECOME A DEPARTEE.
Job cpu time: 0 days 0 hours 0 minutes 41.8 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Mon Aug 31 15:09:21 2015.