Entering Gaussian System, Link 0=g09
Input=ETOH-ACC-O2.com
Output=ETOH-ACC-O2.log
Initial command:
/share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107755/Gau-12035.inp -scrdir=/scratch/cmayne2/107755/
Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12060.
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-ACC-O2.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-ACC-O2
--------------------------------------------------------------
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
H1w O8 rAH C5 126.52 H9 180. 0
x H1w 1. O8 90. C5 0. 0
Ow H1w 0.9572 x 90. O8 180. 0
H2w Ow 0.9572 H1w 104.52 x dih 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 10 H 8 2.000000( 9) 5 126.520( 20) 9 180.000( 30) 0
11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0
12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0
13 12 H 12 0.957200( 12) 10 104.520( 23) 11 0.000( 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 3.080092 0.832177 -2.550492
11 -1 0 3.114760 -0.145484 -2.343182
12 8 0 3.629091 0.688203 -3.321273
13 1 0 3.798859 -0.253821 -3.322424
---------------------------------------------------------------------
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 H 4.102665 4.598820 4.975090 3.938615 3.073237
11 X 3.920800 4.625654 4.633146 3.751511 2.854401
12 O 4.984720 5.520402 5.824038 4.723588 3.977194
13 H 5.071910 5.767291 5.778658 4.785719 4.053800
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 H 3.780553 2.954635 2.000000 2.694493 0.000000
11 X 3.598953 2.392610 2.236068 3.134185 1.000000
12 O 4.676676 3.715319 2.957200 3.621213 0.957200
13 H 4.769587 3.536977 3.328760 4.144238 1.513901
11 12 13
11 X 0.000000
12 O 1.384280 0.000000
13 H 1.199434 0.957200 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 -2.103727 -0.486369 -0.299024
2 1 0 -2.558837 0.271158 -0.946127
3 1 0 -2.898510 -0.930977 0.306631
4 1 0 -1.666221 -1.261028 -0.932242
5 6 0 -1.029425 0.133268 0.579737
6 1 0 -1.461995 0.906932 1.230150
7 1 0 -0.579930 -0.623736 1.226388
8 8 0 0.057848 0.659376 -0.184268
9 1 0 -0.303483 1.372259 -0.738104
10 1 0 1.960548 0.045968 -0.125402
11 8 0 2.871180 -0.247609 -0.097228
12 1 0 2.875117 -0.956104 0.546396
---------------------------------------------------------------------
Rotational constants (GHZ): 17.3589997 2.0919307 2.0403555
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 127.4295104763 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) = -230.092253661 A.U. after 12 cycles
Convg = 0.7200D-08 -V/T = 2.0023
**********************************************************************
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 -- -20.58328 -20.52173 -11.29266 -11.23195 -1.37296
Alpha occ. eigenvalues -- -1.30613 -1.02618 -0.86077 -0.70684 -0.67469
Alpha occ. eigenvalues -- -0.63471 -0.62006 -0.56175 -0.54373 -0.53031
Alpha occ. eigenvalues -- -0.49675 -0.46445 -0.45871
Alpha virt. eigenvalues -- 0.19839 0.24795 0.25650 0.28896 0.29624
Alpha virt. eigenvalues -- 0.30758 0.32927 0.37502 0.40612 0.43914
Alpha virt. eigenvalues -- 0.71270 0.73827 0.77457 0.79317 0.88507
Alpha virt. eigenvalues -- 0.90534 1.03966 1.07714 1.12631 1.13806
Alpha virt. eigenvalues -- 1.15806 1.16890 1.17898 1.19070 1.19669
Alpha virt. eigenvalues -- 1.21138 1.22647 1.28561 1.32968 1.42342
Alpha virt. eigenvalues -- 1.43910 1.59208 1.66987 1.71593 1.79817
Alpha virt. eigenvalues -- 1.93859 2.02486 2.05762 2.06759 2.08966
Alpha virt. eigenvalues -- 2.10097 2.20773 2.25921 2.39481 2.45264
Alpha virt. eigenvalues -- 2.52410 2.60727 2.67849 2.71755 2.73562
Alpha virt. eigenvalues -- 2.82864 2.97086 3.01380 3.16651 4.08453
Alpha virt. eigenvalues -- 4.28039 4.59471 4.81009
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.159157 0.386447 0.376717 0.387805 0.341879 -0.052901
2 H 0.386447 0.546250 -0.025569 -0.028013 -0.036543 -0.004191
3 H 0.376717 -0.025569 0.533182 -0.022571 -0.032221 0.000940
4 H 0.387805 -0.028013 -0.022571 0.513618 -0.035415 0.004486
5 C 0.341879 -0.036543 -0.032221 -0.035415 4.774181 0.400331
6 H -0.052901 -0.004191 0.000940 0.004486 0.400331 0.573667
7 H -0.044069 0.004154 -0.000954 -0.004240 0.407171 -0.036341
8 O -0.049426 -0.000828 0.003007 0.001762 0.203045 -0.034998
9 H -0.003356 0.003453 -0.000047 -0.000392 -0.025123 -0.004350
10 H 0.000147 -0.000007 -0.000003 0.000031 -0.001174 0.000151
11 O -0.000011 0.000000 0.000000 -0.000002 0.000197 -0.000011
12 H 0.000000 0.000000 0.000000 0.000001 -0.000006 0.000001
7 8 9 10 11 12
1 C -0.044069 -0.049426 -0.003356 0.000147 -0.000011 0.000000
2 H 0.004154 -0.000828 0.003453 -0.000007 0.000000 0.000000
3 H -0.000954 0.003007 -0.000047 -0.000003 0.000000 0.000000
4 H -0.004240 0.001762 -0.000392 0.000031 -0.000002 0.000001
5 C 0.407171 0.203045 -0.025123 -0.001174 0.000197 -0.000006
6 H -0.036341 -0.034998 -0.004350 0.000151 -0.000011 0.000001
7 H 0.537626 -0.038617 0.005608 -0.000566 0.000351 0.000098
8 O -0.038617 8.399660 0.256723 0.021318 -0.007031 0.000280
9 H 0.005608 0.256723 0.322463 -0.000732 0.000311 -0.000005
10 H -0.000566 0.021318 -0.000732 0.255328 0.258215 -0.017429
11 O 0.000351 -0.007031 0.000311 0.258215 8.405269 0.264150
12 H 0.000098 0.000280 -0.000005 -0.017429 0.264150 0.336327
Mulliken atomic charges:
1
1 C -0.502389
2 H 0.154847
3 H 0.167519
4 H 0.182930
5 C 0.003678
6 H 0.153218
7 H 0.169779
8 O -0.754895
9 H 0.445447
10 H 0.484720
11 O -0.921438
12 H 0.416583
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.002908
5 C 0.326674
8 O -0.309448
11 O -0.020135
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): = 604.6413
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -4.2355 Y= -0.1173 Z= 1.0327 Tot= 4.3612
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -35.3959 YY= -22.8193 ZZ= -25.1504
XY= -3.5199 XZ= 3.4141 YZ= -3.1804
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -7.6074 YY= 4.9692 ZZ= 2.6382
XY= -3.5199 XZ= 3.4141 YZ= -3.1804
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -25.1181 YYY= 4.3611 ZZZ= -0.4922 XYY= 5.9798
XXY= -6.4497 XXZ= 11.7497 XZZ= 3.8953 YZZ= 1.5144
YYZ= -1.8096 XYZ= -3.2808
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -723.2057 YYYY= -63.7858 ZZZZ= -61.7340 XXXY= -27.6810
XXXZ= 29.7268 YYYX= -12.2438 YYYZ= -7.0982 ZZZX= 1.6021
ZZZY= -4.1637 XXYY= -100.6480 XXZZ= -108.6446 YYZZ= -18.4129
XXYZ= -14.4552 YYXZ= 4.1594 ZZXY= -3.9759
N-N= 1.274295104763D+02 E-N=-7.968289906084D+02 KE= 2.295608243225D+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 -0.003934274 0.001502984 -0.001697673
2 1 0.001647458 -0.005210502 -0.001955803
3 1 0.002236724 0.004282767 -0.003652928
4 1 0.000745263 0.000982300 0.005644986
5 6 0.010182991 -0.002158720 -0.003808583
6 1 -0.001621900 0.000274352 -0.009353175
7 1 -0.003363720 0.005889668 0.003166671
8 8 -0.018326302 0.013169335 0.024785542
9 1 0.011928301 -0.019531516 -0.012226256
10 1 0.003335177 0.001945362 -0.005256113
11 8 -0.001640328 -0.012509797 0.005507668
12 1 -0.001189390 0.011363769 -0.001154337
-------------------------------------------------------------------
Cartesian Forces: Max 0.024785542 RMS 0.008423266
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003934( 1) 0.001503( 14) -0.001698( 27)
2 H 0.001647( 2) -0.005211( 15) -0.001956( 28)
3 H 0.002237( 3) 0.004283( 16) -0.003653( 29)
4 H 0.000745( 4) 0.000982( 17) 0.005645( 30)
5 C 0.010681( 5) -0.002864( 18) -0.004327( 31)
6 H -0.001622( 6) 0.000274( 19) -0.009353( 32)
7 H -0.003364( 7) 0.005890( 20) 0.003167( 33)
8 O -0.018287( 8) 0.014679( 21) 0.024423( 34)
9 H 0.011896( 9) -0.019537( 22) -0.012248( 35)
10 H 8 0.000897( 10) 5 0.002719( 23) 9 -0.000070( 36) 0
X 10 0.000000( 11) 8 -0.000876( 24) 5 -0.000094( 37) 0
11 O 10 -0.004956( 12) 11 -0.000876( 25) 8 0.000095( 38) 0
12 H 12 -0.011393( 13) 10 0.002606( 26) 11 -0.000094( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.024422855 RMS 0.007848130
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=-1.03807449D-04 EMin=-1.83360341D-16
Linear search not attempted -- first point.
Maximum step size ( 0.300) exceeded in Quadratic search.
-- Step size scaled by 0.331
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.77945 0.00090 0.00000 0.00688 0.00688 3.78633
dih 0.00000 -0.00009 0.00000 -0.29992 -0.29992 -0.29992
Item Value Threshold Converged?
Maximum Force 0.000897 0.000450 NO
RMS Force 0.000637 0.000300 NO
Maximum Displacement 0.299921 0.001800 NO
RMS Displacement 0.212132 0.001200 NO
Predicted change in Energy=-3.335093D-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 10 H 8 2.003639( 9) 5 126.520( 20) 9 180.000( 30) 0
11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0
12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0
13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -17.184( 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 3.082180 0.831629 -2.553422
11 -1 0 3.116847 -0.146032 -2.346113
12 8 0 3.631178 0.687655 -3.324204
13 1 0 4.023574 -0.173734 -3.181846
---------------------------------------------------------------------
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 H 4.105955 4.602296 4.978243 3.941455 3.076612
11 X 3.924242 4.629110 4.636532 3.754493 2.858035
12 O 4.988126 5.523928 5.827330 4.726693 3.980678
13 H 5.152407 5.835218 5.856517 4.920060 4.069126
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 H 3.783903 2.957311 2.003639 2.697975 0.000000
11 X 3.602472 2.395913 2.239323 3.137180 1.000000
12 O 4.680129 3.718384 2.960839 3.624766 0.957200
13 H 4.731437 3.559534 3.332255 4.139754 1.513901
11 12 13
11 X 0.000000
12 O 1.384280 0.000000
13 H 1.233438 0.957200 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 -2.109805 -0.481159 -0.297354
2 1 0 -2.564487 0.281993 -0.938118
3 1 0 -2.903835 -0.925846 0.309230
4 1 0 -1.678382 -1.254030 -0.936898
5 6 0 -1.029042 0.128858 0.580215
6 1 0 -1.455458 0.900614 1.236926
7 1 0 -0.579974 -0.633744 1.220554
8 8 0 0.057132 0.654706 -0.185532
9 1 0 -0.303558 1.372282 -0.733698
10 1 0 1.960886 0.031754 -0.138426
11 8 0 2.870368 -0.265850 -0.115922
12 1 0 2.937893 -0.770066 0.694903
---------------------------------------------------------------------
Rotational constants (GHZ): 17.4359644 2.0840396 2.0375840
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 127.3764507954 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) = -230.092335111 A.U. after 12 cycles
Convg = 0.5729D-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 -0.003947596 0.001478925 -0.001747663
2 1 0.001657775 -0.005194628 -0.001935573
3 1 0.002244468 0.004283202 -0.003642224
4 1 0.000806730 0.000980537 0.005666256
5 6 0.010090746 -0.002244238 -0.003906023
6 1 -0.001626692 0.000320237 -0.009287083
7 1 -0.003435905 0.005892156 0.003105005
8 8 -0.017987848 0.013263269 0.024856272
9 1 0.011883220 -0.019549303 -0.012230365
10 1 0.002777451 0.001751679 -0.005589294
11 8 0.001353912 -0.011431902 0.007504427
12 1 -0.003816260 0.010450067 -0.002793735
-------------------------------------------------------------------
Cartesian Forces: Max 0.024856272 RMS 0.008407443
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003948( 1) 0.001479( 14) -0.001748( 27)
2 H 0.001658( 2) -0.005195( 15) -0.001936( 28)
3 H 0.002244( 3) 0.004283( 16) -0.003642( 29)
4 H 0.000807( 4) 0.000981( 17) 0.005666( 30)
5 C 0.010692( 5) -0.002890( 18) -0.004310( 31)
6 H -0.001627( 6) 0.000320( 19) -0.009287( 32)
7 H -0.003436( 7) 0.005892( 20) 0.003105( 33)
8 O -0.018260( 8) 0.014681( 21) 0.024391( 34)
9 H 0.011870( 9) -0.019552( 22) -0.012240( 35)
10 H 8 0.000772( 10) 5 0.002578( 23) 9 -0.000029( 36) 0
X 10 0.000000( 11) 8 -0.000920( 24) 5 -0.000399( 37) 0
11 O 10 -0.005058( 12) 11 -0.000920( 25) 8 -0.000185( 38) 0
12 H 12 -0.011384( 13) 10 0.002510( 26) 11 -0.000399( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.024391050 RMS 0.007842491
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= -8.14D-05 DEPred=-3.34D-05 R= 2.44D+00
SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01
Trust test= 2.44D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01
The second derivative matrix:
rAH dih
rAH 0.04305
dih 0.00030 -0.00102
Eigenvalues --- -0.00102 0.04305
RFO step: Lambda=-1.16014867D-03 EMin=-1.01777701D-03
Skip linear search -- no minimum in search direction.
Maximum step size ( 0.505) exceeded in Quadratic search.
-- Step size scaled by 0.504
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.78633 0.00077 0.00000 0.01219 0.01219 3.79852
dih -0.29992 -0.00040 0.00000 -0.50439 -0.50439 -0.80431
Item Value Threshold Converged?
Maximum Force 0.000772 0.000450 NO
RMS Force 0.000615 0.000300 NO
Maximum Displacement 0.504390 0.001800 NO
RMS Displacement 0.356762 0.001200 NO
Predicted change in Energy=-3.384345D-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 10 H 8 2.010092( 9) 5 126.520( 20) 9 180.000( 30) 0
11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0
12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0
13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -46.084( 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 3.085881 0.830659 -2.558618
11 -1 0 3.120548 -0.147002 -2.351309
12 8 0 3.634879 0.686685 -3.329400
13 1 0 4.341112 0.120231 -3.018599
---------------------------------------------------------------------
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 H 4.111789 4.608460 4.983836 3.946495 3.082599
11 X 3.930346 4.635239 4.642537 3.759783 2.864479
12 O 4.994167 5.530182 5.833167 4.732201 3.986857
13 H 5.309724 5.944298 6.033212 5.151618 4.143342
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 H 3.789845 2.962061 2.010092 2.704152 0.000000
11 X 3.608713 2.401774 2.245099 3.142494 1.000000
12 O 4.686253 3.723822 2.967292 3.631068 0.957200
13 H 4.722822 3.693504 3.338454 4.099673 1.513901
11 12 13
11 X 0.000000
12 O 1.384280 0.000000
13 H 1.416497 0.957200 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 -2.120890 -0.502543 -0.237998
2 1 0 -2.570910 0.188517 -0.958854
3 1 0 -2.916697 -0.868938 0.416692
4 1 0 -1.699084 -1.346204 -0.788261
5 6 0 -1.031191 0.191335 0.562866
6 1 0 -1.447935 1.035760 1.130298
7 1 0 -0.586782 -0.499171 1.283254
8 8 0 0.056893 0.617766 -0.259867
9 1 0 -0.299210 1.272986 -0.883866
10 1 0 1.961068 -0.016366 -0.148235
11 8 0 2.867831 -0.318338 -0.095076
12 1 0 3.074242 -0.294757 0.839306
---------------------------------------------------------------------
Rotational constants (GHZ): 17.6041621 2.0711105 2.0292589
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 127.2690597038 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) = -230.092619882 A.U. after 13 cycles
Convg = 0.5820D-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 -0.003951722 0.001530793 -0.001793728
2 1 0.001634883 -0.005162493 -0.001904904
3 1 0.002264706 0.004283241 -0.003640068
4 1 0.000882912 0.000962278 0.005692329
5 6 0.010051535 -0.002724057 -0.004037776
6 1 -0.001650915 0.000428810 -0.009180955
7 1 -0.003505875 0.006019171 0.002988114
8 8 -0.017398784 0.013643771 0.024796686
9 1 0.011740675 -0.019604077 -0.012215252
10 1 0.001980477 0.001054823 -0.005968112
11 8 0.005657752 -0.007436652 0.009963006
12 1 -0.007705645 0.007004394 -0.004699340
-------------------------------------------------------------------
Cartesian Forces: Max 0.024796686 RMS 0.008378615
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003952( 1) 0.001531( 14) -0.001794( 27)
2 H 0.001635( 2) -0.005162( 15) -0.001905( 28)
3 H 0.002265( 3) 0.004283( 16) -0.003640( 29)
4 H 0.000883( 4) 0.000962( 17) 0.005692( 30)
5 C 0.010671( 5) -0.003163( 18) -0.004210( 31)
6 H -0.001651( 6) 0.000429( 19) -0.009181( 32)
7 H -0.003506( 7) 0.006019( 20) 0.002988( 33)
8 O -0.018158( 8) 0.014692( 21) 0.024216( 34)
9 H 0.011813( 9) -0.019591( 22) -0.012166( 35)
10 H 8 0.000435( 10) 5 0.001883( 23) 9 0.000155( 36) 0
X 10 0.000000( 11) 8 -0.000993( 24) 5 -0.000622( 37) 0
11 O 10 -0.005348( 12) 11 -0.000993( 25) 8 -0.000695( 38) 0
12 H 12 -0.011356( 13) 10 0.002164( 26) 11 -0.000622( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.024215913 RMS 0.007818137
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 3 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 2 3
DE= -2.85D-04 DEPred=-3.38D-04 R= 8.41D-01
SS= 1.41D+00 RLast= 5.05D-01 DXNew= 8.4853D-01 1.5136D+00
Trust test= 8.41D-01 RLast= 5.05D-01 DXMaxT set to 8.49D-01
The second derivative matrix:
rAH dih
rAH 0.04305
dih 0.00033 -0.00044
Eigenvalues --- -0.00044 0.04305
RFO step: Lambda=-8.83701212D-04 EMin=-4.38698894D-04
Skip linear search -- no minimum in search direction.
Maximum step size ( 0.849) exceeded in Quadratic search.
-- Step size scaled by 0.848
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.79852 0.00043 0.00000 0.01471 0.01471 3.81323
dih -0.80431 -0.00062 0.00000 -0.84840 -0.84840 -1.65271
Item Value Threshold Converged?
Maximum Force 0.000622 0.000450 NO
RMS Force 0.000537 0.000300 NO
Maximum Displacement 0.848401 0.001800 NO
RMS Displacement 0.600000 0.001200 NO
Predicted change in Energy=-6.908177D-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 10 H 8 2.017874( 9) 5 126.520( 20) 9 180.000( 30) 0
11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0
12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0
13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -94.693( 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 3.090344 0.829488 -2.564885
11 -1 0 3.125012 -0.148173 -2.357575
12 8 0 3.639342 0.685514 -3.335666
13 1 0 4.530203 0.859133 -3.031600
---------------------------------------------------------------------
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 H 4.118828 4.615895 4.990584 3.952577 3.089822
11 X 3.937710 4.642632 4.649779 3.766168 2.872251
12 O 5.001453 5.537725 5.840209 4.738848 3.994310
13 H 5.538763 6.052473 6.341038 5.427171 4.345240
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 H 3.797013 2.967797 2.017874 2.711603 0.000000
11 X 3.616240 2.408845 2.252069 3.148908 1.000000
12 O 4.693639 3.730384 2.975074 3.638668 0.957200
13 H 4.857795 4.067479 3.345931 3.967790 1.513901
11 12 13
11 X 0.000000
12 O 1.384280 0.000000
13 H 1.855677 0.957200 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 2.135059 0.517596 -0.169915
2 1 0 2.568527 -0.064527 -0.990251
3 1 0 2.941721 0.771247 0.523723
4 1 0 1.721710 1.439614 -0.584039
5 6 0 1.041477 -0.272648 0.530005
6 1 0 1.449895 -1.197909 0.961046
7 1 0 0.613606 0.308920 1.349738
8 8 0 -0.059713 -0.556555 -0.335695
9 1 0 0.281195 -1.116369 -1.053947
10 1 0 -1.960315 0.082746 -0.110260
11 8 0 -2.861886 0.386006 -0.003323
12 1 0 -3.302760 -0.329019 0.455592
---------------------------------------------------------------------
Rotational constants (GHZ): 17.9115400 2.0578416 2.0105871
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 127.1111208874 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) = -230.092963752 A.U. after 14 cycles
Convg = 0.2638D-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 -0.003926368 0.001738321 -0.001833119
2 1 0.001539673 -0.005115210 -0.001871780
3 1 0.002306830 0.004285386 -0.003655843
4 1 0.000910668 0.000925876 0.005704062
5 6 0.010224734 -0.003754976 -0.004035548
6 1 -0.001675785 0.000561700 -0.009129526
7 1 -0.003468065 0.006354695 0.002909963
8 8 -0.016786727 0.014692084 0.024368960
9 1 0.011321075 -0.019797043 -0.012059051
10 1 0.001478715 -0.000698643 -0.005929295
11 8 0.008310575 0.003033651 0.010002377
12 1 -0.010235326 -0.002225841 -0.004471200
-------------------------------------------------------------------
Cartesian Forces: Max 0.024368960 RMS 0.008350409
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003926( 1) 0.001738( 14) -0.001833( 27)
2 H 0.001540( 2) -0.005115( 15) -0.001872( 28)
3 H 0.002307( 3) 0.004285( 16) -0.003656( 29)
4 H 0.000911( 4) 0.000926( 17) 0.005704( 30)
5 C 0.010497( 5) -0.003743( 18) -0.003891( 31)
6 H -0.001676( 6) 0.000562( 19) -0.009130( 32)
7 H -0.003468( 7) 0.006355( 20) 0.002910( 33)
8 O -0.017848( 8) 0.014728( 21) 0.023594( 34)
9 H 0.011664( 9) -0.019736( 22) -0.011826( 35)
10 H 8 0.000048( 10) 5 0.000127( 23) 9 0.000736( 36) 0
X 10 0.000000( 11) 8 -0.000653( 24) 5 -0.000042( 37) 0
11 O 10 -0.005679( 12) 11 -0.000653( 25) 8 -0.001227( 38) 0
12 H 12 -0.011350( 13) 10 0.001701( 26) 11 -0.000042( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023593675 RMS 0.007739689
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
DE= -3.44D-04 DEPred=-6.91D-04 R= 4.98D-01
Trust test= 4.98D-01 RLast= 8.49D-01 DXMaxT set to 8.49D-01
The second derivative matrix:
rAH dih
rAH 0.04305
dih 0.00033 -0.00044
Eigenvalues --- -0.00044 0.04305
RFO step: Lambda=-4.38701875D-04 EMin=-4.38698894D-04
RFO eigenvector is Hessian eigenvector with negative curvature.
Taking step of 1.00D+00 in eigenvector direction. Step.Grad= -3.19D-07.
Quartic linear search produced a step of 0.04002.
Maximum step size ( 0.849) exceeded in Quadratic search.
-- Step size scaled by 0.849
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.81323 0.00005 0.00059 -0.00640 -0.00581 3.80742
dih -1.65271 -0.00004 -0.03395 0.84850 0.81455 -0.83816
Item Value Threshold Converged?
Maximum Force 0.000048 0.000450 YES
RMS Force 0.000045 0.000300 YES
Maximum Displacement 0.814554 0.001800 NO
RMS Displacement 0.575991 0.001200 NO
Predicted change in Energy=-1.109443D-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 10 H 8 2.014800( 9) 5 126.520( 20) 9 180.000( 30) 0
11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0
12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0
13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -48.023( 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 3.088581 0.829951 -2.562409
11 -1 0 3.123248 -0.147710 -2.355100
12 8 0 3.637579 0.685977 -3.333191
13 1 0 4.360504 0.145104 -3.015279
---------------------------------------------------------------------
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 H 4.116047 4.612958 4.987918 3.950174 3.086969
11 X 3.934801 4.639711 4.646918 3.763645 2.869181
12 O 4.998575 5.534745 5.837427 4.736222 3.991365
13 H 5.324419 5.954881 6.050102 5.169811 4.154305
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 H 3.794181 2.965530 2.014800 2.708660 0.000000
11 X 3.613267 2.406051 2.249315 3.146373 1.000000
12 O 4.690721 3.727791 2.972000 3.635665 0.957200
13 H 4.729103 3.709906 3.342977 4.099648 1.513901
11 12 13
11 X 0.000000
12 O 1.384280 0.000000
13 H 1.432612 0.957200 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 -2.122556 -0.505004 -0.232234
2 1 0 -2.572411 0.178036 -0.960795
3 1 0 -2.918440 -0.863799 0.426560
4 1 0 -1.701004 -1.354913 -0.772996
5 6 0 -1.032634 0.197528 0.560745
6 1 0 -1.449124 1.048391 1.118667
7 1 0 -0.588389 -0.484963 1.288832
8 8 0 0.055537 0.614384 -0.266765
9 1 0 -0.300408 1.262650 -0.898076
10 1 0 1.964000 -0.020464 -0.147802
11 8 0 2.870681 -0.322071 -0.091285
12 1 0 3.087174 -0.258584 0.838948
---------------------------------------------------------------------
Rotational constants (GHZ): 17.6083792 2.0669165 2.0251385
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 127.2187032325 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) = -230.092644238 A.U. after 14 cycles
Convg = 0.2643D-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 -0.003950668 0.001534561 -0.001791489
2 1 0.001631766 -0.005159965 -0.001903376
3 1 0.002264123 0.004282551 -0.003640174
4 1 0.000886143 0.000960983 0.005693016
5 6 0.010060054 -0.002742626 -0.004057590
6 1 -0.001654417 0.000433075 -0.009170492
7 1 -0.003507872 0.006030041 0.002983103
8 8 -0.017313952 0.013659358 0.024716012
9 1 0.011723824 -0.019616303 -0.012205982
10 1 0.001928806 0.000991319 -0.005962913
11 8 0.005855889 -0.007066926 0.010111962
12 1 -0.007923697 0.006693933 -0.004772077
-------------------------------------------------------------------
Cartesian Forces: Max 0.024716012 RMS 0.008367055
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003951( 1) 0.001535( 14) -0.001791( 27)
2 H 0.001632( 2) -0.005160( 15) -0.001903( 28)
3 H 0.002264( 3) 0.004283( 16) -0.003640( 29)
4 H 0.000886( 4) 0.000961( 17) 0.005693( 30)
5 C 0.010672( 5) -0.003164( 18) -0.004215( 31)
6 H -0.001654( 6) 0.000433( 19) -0.009170( 32)
7 H -0.003508( 7) 0.006030( 20) 0.002983( 33)
8 O -0.018146( 8) 0.014685( 21) 0.024196( 34)
9 H 0.011805( 9) -0.019602( 22) -0.012151( 35)
10 H 8 0.000329( 10) 5 0.001819( 23) 9 0.000174( 36) 0
X 10 0.000000( 11) 8 -0.000992( 24) 5 -0.000616( 37) 0
11 O 10 -0.005430( 12) 11 -0.000992( 25) 8 -0.000732( 38) 0
12 H 12 -0.011352( 13) 10 0.002125( 26) 11 -0.000616( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.024195586 RMS 0.007815719
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= 3.20D-04 DEPred=-1.11D-04 R=-2.88D+00
Trust test=-2.88D+00 RLast= 8.15D-01 DXMaxT set to 4.24D-01
The second derivative matrix:
rAH dih
rAH 0.04305
dih 0.00033 -0.00044
Eigenvalues --- -0.00044 0.04305
RFO step: Lambda=-8.76196987D-04 EMin=-4.38698894D-04
Skip linear search -- no minimum in search direction.
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 3.80742 0.00033 0.00000 0.00633 0.00633 3.81375
dih -0.83816 -0.00062 0.00000 -0.42422 -0.42422 -1.26238
Item Value Threshold Converged?
Maximum Force 0.000616 0.000450 NO
RMS Force 0.000494 0.000300 NO
Maximum Displacement 0.424217 0.001800 NO
RMS Displacement 0.300000 0.001200 NO
Predicted change in Energy=-1.691470D-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 10 H 8 2.018150( 9) 5 126.520( 20) 9 180.000( 30) 0
11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0
12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0
13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -72.329( 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 3.090502 0.829447 -2.565107
11 -1 0 3.125170 -0.148214 -2.357797
12 8 0 3.639501 0.685473 -3.335888
13 1 0 4.509499 0.504003 -2.980355
---------------------------------------------------------------------
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 H 4.119078 4.616159 4.990823 3.952793 3.090078
11 X 3.937971 4.642894 4.650036 3.766394 2.872527
12 O 5.001712 5.537993 5.840459 4.739083 3.994574
13 H 5.449836 6.021673 6.211224 5.330269 4.250061
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 H 3.797267 2.968001 2.018150 2.711868 0.000000
11 X 3.616507 2.409096 2.252316 3.149135 1.000000
12 O 4.693901 3.730616 2.975350 3.638937 0.957200
13 H 4.778943 3.888499 3.346196 4.037764 1.513901
11 12 13
11 X 0.000000
12 O 1.384280 0.000000
13 H 1.652069 0.957200 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 -2.130523 -0.520217 -0.174689
2 1 0 -2.572761 0.077098 -0.979272
3 1 0 -2.931069 -0.793563 0.518551
4 1 0 -1.714764 -1.430600 -0.611522
5 6 0 -1.036747 0.260928 0.535073
6 1 0 -1.447479 1.174213 0.988857
7 1 0 -0.600113 -0.335851 1.339103
8 8 0 0.056993 0.569970 -0.331463
9 1 0 -0.291879 1.143296 -1.035084
10 1 0 1.962902 -0.063161 -0.132503
11 8 0 2.866866 -0.363452 -0.038138
12 1 0 3.207909 0.132166 0.706365
---------------------------------------------------------------------
Rotational constants (GHZ): 17.7712616 2.0601119 2.0164146
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 127.1436399333 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) = -230.092873431 A.U. after 13 cycles
Convg = 0.4876D-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 -0.003940364 0.001638361 -0.001811304
2 1 0.001585689 -0.005134688 -0.001885020
3 1 0.002286280 0.004283074 -0.003647569
4 1 0.000911399 0.000941693 0.005702798
5 6 0.010126934 -0.003292176 -0.004085456
6 1 -0.001671978 0.000512770 -0.009124228
7 1 -0.003501638 0.006202743 0.002922894
8 8 -0.016937530 0.014162406 0.024552123
9 1 0.011525496 -0.019697740 -0.012157586
10 1 0.001545752 0.000145053 -0.006043427
11 8 0.007964426 -0.002031403 0.010736947
12 1 -0.009894466 0.002269907 -0.005160171
-------------------------------------------------------------------
Cartesian Forces: Max 0.024552123 RMS 0.008351768
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003940( 1) 0.001638( 14) -0.001811( 27)
2 H 0.001586( 2) -0.005135( 15) -0.001885( 28)
3 H 0.002286( 3) 0.004283( 16) -0.003648( 29)
4 H 0.000911( 4) 0.000942( 17) 0.005703( 30)
5 C 0.010599( 5) -0.003488( 18) -0.004067( 31)
6 H -0.001672( 6) 0.000513( 19) -0.009124( 32)
7 H -0.003502( 7) 0.006203( 20) 0.002923( 33)
8 O -0.018010( 8) 0.014703( 21) 0.023921( 34)
9 H 0.011741( 9) -0.019659( 22) -0.012011( 35)
10 H 8 0.000098( 10) 5 0.000959( 23) 9 0.000464( 36) 0
X 10 0.000000( 11) 8 -0.000891( 24) 5 -0.000409( 37) 0
11 O 10 -0.005634( 12) 11 -0.000891( 25) 8 -0.001094( 38) 0
12 H 12 -0.011340( 13) 10 0.001835( 26) 11 -0.000409( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023920608 RMS 0.007780580
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 6 4
DE= 9.03D-05 DEPred=-1.69D-05 R=-5.34D+00
Trust test=-5.34D+00 RLast= 3.90D-01 DXMaxT set to 2.12D-01
The second derivative matrix:
rAH dih
rAH 0.04305
dih 0.00007 0.00094
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 3.81375 0.00010 0.00000 0.01195 0.01195 3.82570
dih -1.26238 -0.00041 0.00000 -0.05000 -0.05000 -1.31238
Item Value Threshold Converged?
Maximum Force 0.000409 0.000450 YES
RMS Force 0.000297 0.000300 YES
Maximum Displacement 0.050000 0.001800 NO
RMS Displacement 0.036351 0.001200 NO
Predicted change in Energy=-7.292123D-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 10 H 8 2.024473( 9) 5 126.520( 20) 9 180.000( 30) 0
11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0
12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0
13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -75.194( 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 3.094129 0.828496 -2.570199
11 -1 0 3.128796 -0.149165 -2.362889
12 8 0 3.643127 0.684522 -3.340980
13 1 0 4.522186 0.548439 -2.987471
---------------------------------------------------------------------
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 H 4.124799 4.622201 4.996308 3.957740 3.095949
11 X 3.943955 4.648901 4.655923 3.771585 2.878841
12 O 5.007633 5.544122 5.846182 4.744486 4.000630
13 H 5.468532 6.033147 6.234774 5.350699 4.268097
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 H 3.803093 2.972669 2.024473 2.717923 0.000000
11 X 3.622624 2.414845 2.257984 3.154351 1.000000
12 O 4.699903 3.735952 2.981673 3.645113 0.957200
13 H 4.793585 3.916634 3.352272 4.035102 1.513901
11 12 13
11 X 0.000000
12 O 1.384280 0.000000
13 H 1.678776 0.957200 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 2.132623 0.521090 -0.171827
2 1 0 2.574269 -0.071175 -0.980459
3 1 0 2.933613 0.789762 0.522727
4 1 0 1.716890 1.434371 -0.602592
5 6 0 1.039004 -0.264288 0.533491
6 1 0 1.449719 -1.180578 0.981189
7 1 0 0.602962 0.327443 1.341562
8 8 0 -0.055281 -0.567462 -0.334430
9 1 0 0.293058 -1.136361 -1.041899
10 1 0 -1.966877 0.066889 -0.129764
11 8 0 -2.870707 0.366819 -0.032995
12 1 0 -3.225492 -0.166021 0.678651
---------------------------------------------------------------------
Rotational constants (GHZ): 17.7780514 2.0547220 2.0106564
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 127.0760847640 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) = -230.092893166 A.U. after 14 cycles
Convg = 0.2656D-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 -0.003937877 0.001646612 -0.001807941
2 1 0.001579808 -0.005131502 -0.001883527
3 1 0.002285779 0.004282300 -0.003648231
4 1 0.000912057 0.000939962 0.005702586
5 6 0.010146442 -0.003320394 -0.004102543
6 1 -0.001675476 0.000515719 -0.009115891
7 1 -0.003499040 0.006220075 0.002921956
8 8 -0.016842634 0.014200848 0.024434357
9 1 0.011495157 -0.019718948 -0.012138027
10 1 0.001511505 0.000035822 -0.006010855
11 8 0.008046540 -0.001368925 0.010766618
12 1 -0.010022260 0.001698431 -0.005118502
-------------------------------------------------------------------
Cartesian Forces: Max 0.024434357 RMS 0.008337648
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003938( 1) 0.001647( 14) -0.001808( 27)
2 H 0.001580( 2) -0.005132( 15) -0.001884( 28)
3 H 0.002286( 3) 0.004282( 16) -0.003648( 29)
4 H 0.000912( 4) 0.000940( 17) 0.005703( 30)
5 C 0.010594( 5) -0.003490( 18) -0.004067( 31)
6 H -0.001675( 6) 0.000516( 19) -0.009116( 32)
7 H -0.003499( 7) 0.006220( 20) 0.002922( 33)
8 O -0.017987( 8) 0.014694( 21) 0.023879( 34)
9 H 0.011728( 9) -0.019677( 22) -0.011980( 35)
10 H 8 -0.000029( 10) 5 0.000854( 23) 9 0.000500( 36) 0
X 10 0.000000( 11) 8 -0.000862( 24) 5 -0.000364( 37) 0
11 O 10 -0.005731( 12) 11 -0.000862( 25) 8 -0.001128( 38) 0
12 H 12 -0.011336( 13) 10 0.001794( 26) 11 -0.000364( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023878667 RMS 0.007775758
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 6 7 4
The second derivative matrix:
rAH dih
rAH 0.04300
dih -0.00070 0.00095
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 3.82570 -0.00003 0.00000 -0.00400 -0.00400 3.82170
dih -1.31238 -0.00036 0.00000 -0.05000 -0.05000 -1.36238
Item Value Threshold Converged?
Maximum Force 0.000364 0.000450 YES
RMS Force 0.000258 0.000300 YES
Maximum Displacement 0.050000 0.001800 NO
RMS Displacement 0.035468 0.001200 NO
Predicted change in Energy=-5.364657D-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 10 H 8 2.022359( 9) 5 126.520( 20) 9 180.000( 30) 0
11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0
12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0
13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -78.058( 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 3.092916 0.828814 -2.568496
11 -1 0 3.127584 -0.148847 -2.361187
12 8 0 3.641914 0.684840 -3.339277
13 1 0 4.528181 0.594394 -2.989159
---------------------------------------------------------------------
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 H 4.122886 4.620181 4.994473 3.956086 3.093986
11 X 3.941954 4.646892 4.653954 3.769849 2.876730
12 O 5.005653 5.542072 5.844268 4.742679 3.998605
13 H 5.479203 6.036314 6.250530 5.363544 4.278197
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 H 3.801145 2.971107 2.022359 2.715898 0.000000
11 X 3.620579 2.412922 2.256088 3.152607 1.000000
12 O 4.697896 3.734168 2.979559 3.643048 0.957200
13 H 4.800494 3.937641 3.350241 4.024369 1.513901
11 12 13
11 X 0.000000
12 O 1.384280 0.000000
13 H 1.705412 0.957200 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 2.132849 0.520998 -0.169360
2 1 0 2.573247 -0.066714 -0.981984
3 1 0 2.934663 0.784555 0.526202
4 1 0 1.717715 1.437346 -0.594147
5 6 0 1.038979 -0.267601 0.531965
6 1 0 1.449105 -1.187058 0.973670
7 1 0 0.604184 0.319575 1.344021
8 8 0 -0.056301 -0.564289 -0.336940
9 1 0 0.290894 -1.129164 -1.048185
10 1 0 -1.965086 0.070080 -0.127061
11 8 0 -2.868531 0.370332 -0.027723
12 1 0 -3.237036 -0.197351 0.649161
---------------------------------------------------------------------
Rotational constants (GHZ): 17.8013268 2.0560501 2.0115123
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 127.0923119745 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) = -230.092910388 A.U. after 10 cycles
Convg = 0.3198D-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 -0.003936473 0.001661616 -0.001812510
2 1 0.001573783 -0.005129027 -0.001881636
3 1 0.002289634 0.004282852 -0.003649437
4 1 0.000912812 0.000937699 0.005703273
5 6 0.010155378 -0.003395775 -0.004091780
6 1 -0.001675672 0.000524592 -0.009117045
7 1 -0.003495033 0.006241735 0.002917715
8 8 -0.016837401 0.014277451 0.024445590
9 1 0.011470307 -0.019727477 -0.012131626
10 1 0.001494910 -0.000071232 -0.006013151
11 8 0.008174285 -0.000726494 0.010703509
12 1 -0.010126531 0.001124060 -0.005072902
-------------------------------------------------------------------
Cartesian Forces: Max 0.024445590 RMS 0.008341677
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003936( 1) 0.001662( 14) -0.001813( 27)
2 H 0.001574( 2) -0.005129( 15) -0.001882( 28)
3 H 0.002290( 3) 0.004283( 16) -0.003649( 29)
4 H 0.000913( 4) 0.000938( 17) 0.005703( 30)
5 C 0.010580( 5) -0.003538( 18) -0.004039( 31)
6 H -0.001676( 6) 0.000525( 19) -0.009117( 32)
7 H -0.003495( 7) 0.006242( 20) 0.002918( 33)
8 O -0.017969( 8) 0.014701( 21) 0.023840( 34)
9 H 0.011720( 9) -0.019683( 22) -0.011962( 35)
10 H 8 -0.000003( 10) 5 0.000746( 23) 9 0.000537( 36) 0
X 10 0.000000( 11) 8 -0.000837( 24) 5 -0.000322( 37) 0
11 O 10 -0.005714( 12) 11 -0.000837( 25) 8 -0.001153( 38) 0
12 H 12 -0.011338( 13) 10 0.001776( 26) 11 -0.000322( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023840174 RMS 0.007770761
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 8 4
The second derivative matrix:
rAH dih
rAH 0.04299
dih -0.00089 0.00098
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 3.82170 0.00000 0.00000 -0.00052 -0.00052 3.82118
dih -1.36238 -0.00032 0.00000 -0.05000 -0.05000 -1.41238
Item Value Threshold Converged?
Maximum Force 0.000322 0.000450 YES
RMS Force 0.000227 0.000300 YES
Maximum Displacement 0.050000 0.001800 NO
RMS Displacement 0.035357 0.001200 NO
Predicted change in Energy=-3.849195D-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 10 H 8 2.022083( 9) 5 126.520( 20) 9 180.000( 30) 0
11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0
12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0
13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -80.923( 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 3.092758 0.828855 -2.568274
11 -1 0 3.127426 -0.148806 -2.360965
12 8 0 3.641757 0.684881 -3.339056
13 1 0 4.533360 0.640208 -2.993686
---------------------------------------------------------------------
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 H 4.122637 4.619918 4.994235 3.955870 3.093730
11 X 3.941693 4.646631 4.653698 3.769623 2.876455
12 O 5.005395 5.541806 5.844019 4.742444 3.998341
13 H 5.491095 6.040726 6.267578 5.377035 4.290148
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 H 3.800891 2.970904 2.022083 2.715634 0.000000
11 X 3.620312 2.412672 2.255841 3.152379 1.000000
12 O 4.697635 3.733935 2.979283 3.642779 0.957200
13 H 4.809731 3.960386 3.349976 4.015255 1.513901
11 12 13
11 X 0.000000
12 O 1.384280 0.000000
13 H 1.731914 0.957200 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 2.133438 0.520848 -0.167805
2 1 0 2.572708 -0.063590 -0.983396
3 1 0 2.936021 0.780648 0.528283
4 1 0 1.718713 1.439419 -0.588167
5 6 0 1.039485 -0.269984 0.530871
6 1 0 1.449213 -1.191736 0.968141
7 1 0 0.605818 0.313916 1.345887
8 8 0 -0.056729 -0.561903 -0.338471
9 1 0 0.289437 -1.123881 -1.052507
10 1 0 -1.964568 0.072986 -0.124263
11 8 0 -2.867688 0.373526 -0.022862
12 1 0 -3.249545 -0.225928 0.618287
---------------------------------------------------------------------
Rotational constants (GHZ): 17.8205544 2.0559354 2.0109317
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 127.0903865915 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) = -230.092925342 A.U. after 10 cycles
Convg = 0.3023D-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 -0.003934759 0.001674999 -0.001815419
2 1 0.001567795 -0.005126470 -0.001879891
3 1 0.002292487 0.004283144 -0.003650527
4 1 0.000913126 0.000935604 0.005703617
5 6 0.010167195 -0.003459082 -0.004085853
6 1 -0.001676347 0.000531629 -0.009117012
7 1 -0.003490936 0.006262045 0.002915043
8 8 -0.016816228 0.014346371 0.024427431
9 1 0.011444041 -0.019739300 -0.012121075
10 1 0.001480121 -0.000179417 -0.006004038
11 8 0.008259422 -0.000075494 0.010635496
12 1 -0.010205916 0.000545971 -0.005007772
-------------------------------------------------------------------
Cartesian Forces: Max 0.024427431 RMS 0.008341896
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003935( 1) 0.001675( 14) -0.001815( 27)
2 H 0.001568( 2) -0.005126( 15) -0.001880( 28)
3 H 0.002292( 3) 0.004283( 16) -0.003651( 29)
4 H 0.000913( 4) 0.000936( 17) 0.005704( 30)
5 C 0.010567( 5) -0.003574( 18) -0.004016( 31)
6 H -0.001676( 6) 0.000532( 19) -0.009117( 32)
7 H -0.003491( 7) 0.006262( 20) 0.002915( 33)
8 O -0.017949( 8) 0.014704( 21) 0.023800( 34)
9 H 0.011711( 9) -0.019691( 22) -0.011940( 35)
10 H 8 -0.000008( 10) 5 0.000639( 23) 9 0.000574( 36) 0
X 10 0.000000( 11) 8 -0.000809( 24) 5 -0.000276( 37) 0
11 O 10 -0.005719( 12) 11 -0.000809( 25) 8 -0.001176( 38) 0
12 H 12 -0.011339( 13) 10 0.001756( 26) 11 -0.000276( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023799622 RMS 0.007765656
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 9 4
The second derivative matrix:
rAH dih
rAH 0.04298
dih -0.00104 0.00100
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 3.82118 -0.00001 0.00000 -0.00149 -0.00149 3.81969
dih -1.41238 -0.00028 0.00000 -0.05000 -0.05000 -1.46238
Item Value Threshold Converged?
Maximum Force 0.000276 0.000450 YES
RMS Force 0.000195 0.000300 YES
Maximum Displacement 0.050000 0.001800 NO
RMS Displacement 0.035371 0.001200 NO
Predicted change in Energy=-2.581816D-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 10 H 8 2.021293( 9) 5 126.520( 20) 9 180.000( 30) 0
11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0
12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0
13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -83.788( 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 3.092305 0.828974 -2.567638
11 -1 0 3.126973 -0.148687 -2.360329
12 8 0 3.641304 0.685000 -3.338420
13 1 0 4.536359 0.686120 -2.999145
---------------------------------------------------------------------
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 H 4.121922 4.619163 4.993550 3.955252 3.092997
11 X 3.940946 4.645881 4.652963 3.768975 2.875666
12 O 5.004656 5.541040 5.843304 4.741769 3.997585
13 H 5.502062 6.044186 6.283794 5.389256 4.301676
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 H 3.800164 2.970321 2.021293 2.714878 0.000000
11 X 3.619548 2.411954 2.255134 3.151728 1.000000
12 O 4.696885 3.733269 2.978493 3.642008 0.957200
13 H 4.818966 3.982779 3.349217 4.005560 1.513901
11 12 13
11 X 0.000000
12 O 1.384280 0.000000
13 H 1.758226 0.957200 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 2.133876 0.520462 -0.166990
2 1 0 2.571963 -0.061732 -0.984818
3 1 0 2.937271 0.777387 0.529229
4 1 0 1.719542 1.440707 -0.584063
5 6 0 1.039878 -0.271698 0.530108
6 1 0 1.449226 -1.195173 0.964085
7 1 0 0.607391 0.309955 1.347355
8 8 0 -0.057325 -0.559949 -0.339211
9 1 0 0.287766 -1.119931 -1.055334
10 1 0 -1.963713 0.075565 -0.121418
11 8 0 -2.866498 0.376517 -0.018280
12 1 0 -3.261387 -0.251911 0.586181
---------------------------------------------------------------------
Rotational constants (GHZ): 17.8403754 2.0562430 2.0107616
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 127.0936477287 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) = -230.092937983 A.U. after 9 cycles
Convg = 0.9264D-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 -0.003933046 0.001688643 -0.001818879
2 1 0.001561817 -0.005124014 -0.001878163
3 1 0.002295555 0.004283543 -0.003651643
4 1 0.000913141 0.000933510 0.005703906
5 6 0.010178761 -0.003523773 -0.004077311
6 1 -0.001676638 0.000538627 -0.009118230
7 1 -0.003486504 0.006282265 0.002912808
8 8 -0.016803268 0.014417934 0.024416000
9 1 0.011418047 -0.019750759 -0.012110288
10 1 0.001470738 -0.000287812 -0.005994046
11 8 0.008321750 0.000575614 0.010542631
12 1 -0.010260352 -0.000033778 -0.004926785
-------------------------------------------------------------------
Cartesian Forces: Max 0.024416000 RMS 0.008343306
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003933( 1) 0.001689( 14) -0.001819( 27)
2 H 0.001562( 2) -0.005124( 15) -0.001878( 28)
3 H 0.002296( 3) 0.004284( 16) -0.003652( 29)
4 H 0.000913( 4) 0.000934( 17) 0.005704( 30)
5 C 0.010553( 5) -0.003612( 18) -0.003991( 31)
6 H -0.001677( 6) 0.000539( 19) -0.009118( 32)
7 H -0.003487( 7) 0.006282( 20) 0.002913( 33)
8 O -0.017929( 8) 0.014709( 21) 0.023758( 34)
9 H 0.011702( 9) -0.019700( 22) -0.011918( 35)
10 H 8 -0.000002( 10) 5 0.000531( 23) 9 0.000610( 36) 0
X 10 0.000000( 11) 8 -0.000779( 24) 5 -0.000229( 37) 0
11 O 10 -0.005716( 12) 11 -0.000779( 25) 8 -0.001194( 38) 0
12 H 12 -0.011341( 13) 10 0.001739( 26) 11 -0.000229( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023758335 RMS 0.007760436
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 10 4
The second derivative matrix:
rAH dih
rAH 0.04298
dih -0.00112 0.00102
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 3.81969 0.00000 0.00000 -0.00044 -0.00044 3.81925
dih -1.46238 -0.00023 0.00000 -0.05000 -0.05000 -1.51238
Item Value Threshold Converged?
Maximum Force 0.000229 0.000450 YES
RMS Force 0.000162 0.000300 YES
Maximum Displacement 0.050000 0.001800 NO
RMS Displacement 0.035357 0.001200 NO
Predicted change in Energy=-1.556841D-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 10 H 8 2.021062( 9) 5 126.520( 20) 9 180.000( 30) 0
11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0
12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0
13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -86.653( 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 3.092172 0.829009 -2.567452
11 -1 0 3.126840 -0.148652 -2.360142
12 8 0 3.641171 0.685035 -3.338233
13 1 0 4.537784 0.731856 -3.006385
---------------------------------------------------------------------
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 H 4.121713 4.618942 4.993349 3.955071 3.092782
11 X 3.940726 4.645660 4.652747 3.768784 2.875435
12 O 5.004439 5.540815 5.843094 4.741571 3.997363
13 H 5.513039 6.047679 6.300083 5.401038 4.313766
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 H 3.799950 2.970150 2.021062 2.714656 0.000000
11 X 3.619324 2.411743 2.254926 3.151537 1.000000
12 O 4.696665 3.733073 2.978262 3.641781 0.957200
13 H 4.829217 4.005675 3.348995 3.996324 1.513901
11 12 13
11 X 0.000000
12 O 1.384280 0.000000
13 H 1.784289 0.957200 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 2.134394 0.519958 -0.166918
2 1 0 2.571329 -0.061044 -0.986210
3 1 0 2.938597 0.775019 0.529053
4 1 0 1.720352 1.441268 -0.581924
5 6 0 1.040448 -0.272698 0.529698
6 1 0 1.449517 -1.197266 0.961606
7 1 0 0.609112 0.307760 1.348403
8 8 0 -0.057740 -0.558555 -0.339168
9 1 0 0.286305 -1.117465 -1.056630
10 1 0 -1.963254 0.077857 -0.118521
11 8 0 -2.865729 0.379269 -0.014020
12 1 0 -3.273255 -0.275398 0.553048
---------------------------------------------------------------------
Rotational constants (GHZ): 17.8585645 2.0561203 2.0101677
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 127.0914709508 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) = -230.092948228 A.U. after 9 cycles
Convg = 0.7936D-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 -0.003931246 0.001701558 -0.001821887
2 1 0.001555909 -0.005121570 -0.001876491
3 1 0.002298271 0.004283884 -0.003652721
4 1 0.000912833 0.000931503 0.005704017
5 6 0.010191366 -0.003583354 -0.004069657
6 1 -0.001676931 0.000544754 -0.009119559
7 1 -0.003481944 0.006301668 0.002911502
8 8 -0.016787604 0.014487072 0.024394809
9 1 0.011391786 -0.019763456 -0.012097398
10 1 0.001465181 -0.000396301 -0.005978368
11 8 0.008351765 0.001227670 0.010434316
12 1 -0.010289386 -0.000613429 -0.004828563
-------------------------------------------------------------------
Cartesian Forces: Max 0.024394809 RMS 0.008343609
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003931( 1) 0.001702( 14) -0.001822( 27)
2 H 0.001556( 2) -0.005122( 15) -0.001876( 28)
3 H 0.002298( 3) 0.004284( 16) -0.003653( 29)
4 H 0.000913( 4) 0.000932( 17) 0.005704( 30)
5 C 0.010539( 5) -0.003645( 18) -0.003967( 31)
6 H -0.001677( 6) 0.000545( 19) -0.009120( 32)
7 H -0.003482( 7) 0.006302( 20) 0.002912( 33)
8 O -0.017908( 8) 0.014713( 21) 0.023716( 34)
9 H 0.011692( 9) -0.019710( 22) -0.011894( 35)
10 H 8 -0.000004( 10) 5 0.000424( 23) 9 0.000645( 36) 0
X 10 0.000000( 11) 8 -0.000747( 24) 5 -0.000181( 37) 0
11 O 10 -0.005718( 12) 11 -0.000747( 25) 8 -0.001209( 38) 0
12 H 12 -0.011342( 13) 10 0.001724( 26) 11 -0.000181( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023715864 RMS 0.007755117
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 11 4
The second derivative matrix:
rAH dih
rAH 0.04296
dih -0.00129 0.00103
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 3.81925 0.00000 0.00000 -0.00102 -0.00102 3.81823
dih -1.51238 -0.00018 0.00000 -0.05000 -0.05000 -1.56238
Item Value Threshold Converged?
Maximum Force 0.000181 0.000450 YES
RMS Force 0.000128 0.000300 YES
Maximum Displacement 0.050000 0.001800 NO
RMS Displacement 0.035363 0.001200 NO
Predicted change in Energy=-7.739796D-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 10 H 8 2.020520( 9) 5 126.520( 20) 9 180.000( 30) 0
11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0
12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0
13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -89.518( 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 3.091861 0.829090 -2.567015
11 -1 0 3.126529 -0.148571 -2.359706
12 8 0 3.640860 0.685116 -3.337797
13 1 0 4.537135 0.777431 -3.014687
---------------------------------------------------------------------
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 H 4.121222 4.618424 4.992878 3.954647 3.092279
11 X 3.940213 4.645145 4.652242 3.768339 2.874893
12 O 5.003931 5.540290 5.842603 4.741108 3.996844
13 H 5.523224 6.050391 6.315645 5.411664 4.325567
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 H 3.799451 2.969750 2.020520 2.714137 0.000000
11 X 3.618800 2.411250 2.254440 3.151090 1.000000
12 O 4.696151 3.732616 2.977720 3.641252 0.957200
13 H 4.839607 4.028280 3.348474 3.986744 1.513901
11 12 13
11 X 0.000000
12 O 1.384280 0.000000
13 H 1.810052 0.957200 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 2.134801 0.519279 -0.167488
2 1 0 2.570551 -0.061429 -0.987618
3 1 0 2.939842 0.773265 0.527908
4 1 0 1.721015 1.441185 -0.581427
5 6 0 1.040956 -0.273116 0.529584
6 1 0 1.449783 -1.198289 0.960426
7 1 0 0.610805 0.307044 1.349121
8 8 0 -0.058254 -0.557564 -0.338451
9 1 0 0.284718 -1.116190 -1.056648
10 1 0 -1.962599 0.079855 -0.115594
11 8 0 -2.864762 0.381826 -0.010018
12 1 0 -3.284534 -0.296518 0.519012
---------------------------------------------------------------------
Rotational constants (GHZ): 17.8768107 2.0562545 2.0098336
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 127.0924766722 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) = -230.092956033 A.U. after 9 cycles
Convg = 0.7294D-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 -0.003929454 0.001714445 -0.001825261
2 1 0.001550063 -0.005119207 -0.001874829
3 1 0.002301079 0.004284302 -0.003653807
4 1 0.000912262 0.000929512 0.005704056
5 6 0.010203832 -0.003642816 -0.004060148
6 1 -0.001676913 0.000550697 -0.009121893
7 1 -0.003477184 0.006320724 0.002910688
8 8 -0.016778243 0.014557568 0.024377298
9 1 0.011365931 -0.019776036 -0.012083842
10 1 0.001464798 -0.000504509 -0.005960956
11 8 0.008356854 0.001876614 0.010303331
12 1 -0.010293026 -0.001191294 -0.004714637
-------------------------------------------------------------------
Cartesian Forces: Max 0.024377298 RMS 0.008344666
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003929( 1) 0.001714( 14) -0.001825( 27)
2 H 0.001550( 2) -0.005119( 15) -0.001875( 28)
3 H 0.002301( 3) 0.004284( 16) -0.003654( 29)
4 H 0.000912( 4) 0.000930( 17) 0.005704( 30)
5 C 0.010525( 5) -0.003678( 18) -0.003942( 31)
6 H -0.001677( 6) 0.000551( 19) -0.009122( 32)
7 H -0.003477( 7) 0.006321( 20) 0.002911( 33)
8 O -0.017887( 8) 0.014717( 21) 0.023673( 34)
9 H 0.011682( 9) -0.019719( 22) -0.011869( 35)
10 H 8 0.000002( 10) 5 0.000318( 23) 9 0.000679( 36) 0
X 10 0.000000( 11) 8 -0.000714( 24) 5 -0.000131( 37) 0
11 O 10 -0.005714( 12) 11 -0.000714( 25) 8 -0.001220( 38) 0
12 H 12 -0.011344( 13) 10 0.001712( 26) 11 -0.000131( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023672729 RMS 0.007749703
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 12 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 12 4
The second derivative matrix:
rAH dih
rAH 0.04293
dih -0.00158 0.00106
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 3.81823 0.00000 0.00000 0.00084 0.00084 3.81907
dih -1.56238 -0.00013 0.00000 -0.05000 -0.05000 -1.61238
Item Value Threshold Converged?
Maximum Force 0.000131 0.000450 YES
RMS Force 0.000093 0.000300 YES
Maximum Displacement 0.050000 0.001800 NO
RMS Displacement 0.035360 0.001200 NO
Predicted change in Energy=-2.551485D-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 10 H 8 2.020965( 9) 5 126.520( 20) 9 180.000( 30) 0
11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0
12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0
13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -92.382( 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 3.092117 0.829023 -2.567374
11 -1 0 3.126784 -0.148638 -2.360064
12 8 0 3.641115 0.685049 -3.338155
13 1 0 4.535156 0.822537 -3.025075
---------------------------------------------------------------------
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 H 4.121625 4.618849 4.993264 3.954995 3.092692
11 X 3.940635 4.645568 4.652657 3.768705 2.875338
12 O 5.004348 5.540721 5.843006 4.741489 3.997270
13 H 5.533749 6.053517 6.331577 5.422140 4.338267
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 H 3.799861 2.970078 2.020965 2.714563 0.000000
11 X 3.619230 2.411655 2.254839 3.151457 1.000000
12 O 4.696573 3.732991 2.978165 3.641687 0.957200
13 H 4.851367 4.051625 3.348901 3.978080 1.513901
11 12 13
11 X 0.000000
12 O 1.384280 0.000000
13 H 1.835464 0.957200 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 2.135378 0.518559 -0.168706
2 1 0 2.570013 -0.062777 -0.988983
3 1 0 2.941230 0.772416 0.525798
4 1 0 1.721715 1.440505 -0.582679
5 6 0 1.041757 -0.272893 0.529786
6 1 0 1.450476 -1.198095 0.960669
7 1 0 0.612720 0.307893 1.349465
8 8 0 -0.058446 -0.557126 -0.337060
9 1 0 0.283521 -1.116280 -1.055324
10 1 0 -1.962636 0.081613 -0.112623
11 8 0 -2.864528 0.384142 -0.006322
12 1 0 -3.296062 -0.315393 0.484249
---------------------------------------------------------------------
Rotational constants (GHZ): 17.8924089 2.0556152 2.0087498
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 127.0838085501 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) = -230.092961366 A.U. after 9 cycles
Convg = 0.7013D-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 -0.003927515 0.001726116 -0.001827777
2 1 0.001544350 -0.005116827 -0.001873240
3 1 0.002303282 0.004284596 -0.003654814
4 1 0.000911391 0.000927629 0.005703873
5 6 0.010217695 -0.003694277 -0.004053046
6 1 -0.001677059 0.000555461 -0.009123863
7 1 -0.003472502 0.006338555 0.002910970
8 8 -0.016761947 0.014623173 0.024343466
9 1 0.011339923 -0.019790412 -0.012067400
10 1 0.001467620 -0.000612204 -0.005935982
11 8 0.008325699 0.002523471 0.010161300
12 1 -0.010270937 -0.001765282 -0.004583487
-------------------------------------------------------------------
Cartesian Forces: Max 0.024343466 RMS 0.008343690
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003928( 1) 0.001726( 14) -0.001828( 27)
2 H 0.001544( 2) -0.005117( 15) -0.001873( 28)
3 H 0.002303( 3) 0.004285( 16) -0.003655( 29)
4 H 0.000911( 4) 0.000928( 17) 0.005704( 30)
5 C 0.010512( 5) -0.003704( 18) -0.003921( 31)
6 H -0.001677( 6) 0.000555( 19) -0.009124( 32)
7 H -0.003473( 7) 0.006339( 20) 0.002911( 33)
8 O -0.017864( 8) 0.014719( 21) 0.023629( 34)
9 H 0.011671( 9) -0.019731( 22) -0.011843( 35)
10 H 8 -0.000007( 10) 5 0.000214( 23) 9 0.000710( 36) 0
X 10 0.000000( 11) 8 -0.000678( 24) 5 -0.000082( 37) 0
11 O 10 -0.005721( 12) 11 -0.000678( 25) 8 -0.001226( 38) 0
12 H 12 -0.011346( 13) 10 0.001701( 26) 11 -0.000082( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023628524 RMS 0.007744230
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 13 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 12 13 4
The second derivative matrix:
rAH dih
rAH 0.04247
dih -0.00323 0.00123
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 3.81907 -0.00001 0.00000 -0.00456 -0.00456 3.81451
dih -1.61238 -0.00008 0.00000 -0.05000 -0.05000 -1.66238
Item Value Threshold Converged?
Maximum Force 0.000082 0.000450 YES
RMS Force 0.000058 0.000300 YES
Maximum Displacement 0.050000 0.001800 NO
RMS Displacement 0.035502 0.001200 NO
Predicted change in Energy=-5.005923D-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 10 H 8 2.018551( 9) 5 126.520( 20) 9 180.000( 30) 0
11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0
12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0
13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -95.247( 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 3.090732 0.829387 -2.565430
11 -1 0 3.125400 -0.148274 -2.358120
12 8 0 3.639730 0.685413 -3.336211
13 1 0 4.529647 0.867639 -3.034425
---------------------------------------------------------------------
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 H 4.119441 4.616542 4.991170 3.953107 3.090451
11 X 3.938350 4.643275 4.650409 3.766723 2.872927
12 O 5.002087 5.538381 5.840821 4.739426 3.994958
13 H 5.541169 6.053487 6.344487 5.429404 4.348230
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 H 3.797636 2.968297 2.018551 2.712251 0.000000
11 X 3.616895 2.409460 2.252675 3.149466 1.000000
12 O 4.694281 3.730955 2.975751 3.639329 0.957200
13 H 4.860741 4.072442 3.346581 3.966680 1.513901
11 12 13
11 X 0.000000
12 O 1.384280 0.000000
13 H 1.860478 0.957200 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 2.135287 0.517480 -0.170323
2 1 0 2.568584 -0.065014 -0.990486
3 1 0 2.942083 0.771396 0.523061
4 1 0 1.721900 1.439336 -0.584770
5 6 0 1.041798 -0.272420 0.530133
6 1 0 1.450256 -1.197512 0.961498
7 1 0 0.614098 0.309518 1.349693
8 8 0 -0.059559 -0.556654 -0.335247
9 1 0 0.281198 -1.116791 -1.053320
10 1 0 -1.960732 0.083035 -0.109670
11 8 0 -2.862271 0.386376 -0.002702
12 1 0 -3.305259 -0.332101 0.448724
---------------------------------------------------------------------
Rotational constants (GHZ): 17.9131523 2.0572513 2.0099232
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 127.1036155231 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) = -230.092964167 A.U. after 9 cycles
Convg = 0.6988D-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 -0.003925907 0.001739945 -0.001833068
2 1 0.001538623 -0.005114720 -0.001871510
3 1 0.002306917 0.004285363 -0.003655995
4 1 0.000910410 0.000925564 0.005703930
5 6 0.010228152 -0.003760784 -0.004035896
6 1 -0.001675976 0.000562058 -0.009129469
7 1 -0.003467261 0.006357590 0.002910461
8 8 -0.016778316 0.014701822 0.024352904
9 1 0.011315903 -0.019800775 -0.012054543
10 1 0.001479599 -0.000719225 -0.005920914
11 8 0.008291883 0.003158176 0.009974957
12 1 -0.010224027 -0.002335015 -0.004440858
-------------------------------------------------------------------
Cartesian Forces: Max 0.024352904 RMS 0.008348957
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003926( 1) 0.001740( 14) -0.001833( 27)
2 H 0.001539( 2) -0.005115( 15) -0.001872( 28)
3 H 0.002307( 3) 0.004285( 16) -0.003656( 29)
4 H 0.000910( 4) 0.000926( 17) 0.005704( 30)
5 C 0.010495( 5) -0.003745( 18) -0.003889( 31)
6 H -0.001676( 6) 0.000562( 19) -0.009129( 32)
7 H -0.003467( 7) 0.006358( 20) 0.002910( 33)
8 O -0.017843( 8) 0.014728( 21) 0.023585( 34)
9 H 0.011661( 9) -0.019739( 22) -0.011820( 35)
10 H 8 0.000036( 10) 5 0.000108( 23) 9 0.000742( 36) 0
X 10 0.000000( 11) 8 -0.000645( 24) 5 -0.000033( 37) 0
11 O 10 -0.005688( 12) 11 -0.000645( 25) 8 -0.001227( 38) 0
12 H 12 -0.011350( 13) 10 0.001698( 26) 11 -0.000033( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023584785 RMS 0.007738629
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 14 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 13 4 14
The second derivative matrix:
rAH dih
rAH 0.04152
dih 0.00061 0.00058
Eigenvalues --- 0.00057 0.04153
RFO step: Lambda= 0.00000000D+00 EMin= 5.72116870D-04
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 3.81451 0.00004 0.00256 0.00021 0.00277 3.81728
dih -1.66238 -0.00003 -0.01933 0.00210 -0.01723 -1.67960
Item Value Threshold Converged?
Maximum Force 0.000036 0.000450 YES
RMS Force 0.000035 0.000300 YES
Maximum Displacement 0.017229 0.001800 NO
RMS Displacement 0.012340 0.001200 NO
Predicted change in Energy=-4.465408D-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 10 H 8 2.020018( 9) 5 126.520( 20) 9 180.000( 30) 0
11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0
12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0
13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -96.234( 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 3.091574 0.829166 -2.566611
11 -1 0 3.126241 -0.148495 -2.359302
12 8 0 3.640572 0.685192 -3.337393
13 1 0 4.528630 0.882713 -3.039787
---------------------------------------------------------------------
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 H 4.120768 4.617944 4.992443 3.954254 3.091813
11 X 3.939738 4.644669 4.651775 3.767927 2.874392
12 O 5.003461 5.539803 5.842149 4.740679 3.996363
13 H 5.545635 6.055488 6.350810 5.433500 4.353794
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 H 3.798988 2.969379 2.020018 2.713656 0.000000
11 X 3.618314 2.410794 2.253990 3.150676 1.000000
12 O 4.695674 3.732192 2.977218 3.640762 0.957200
13 H 4.866275 4.081485 3.347991 3.964955 1.513901
11 12 13
11 X 0.000000
12 O 1.384280 0.000000
13 H 1.868996 0.957200 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 2.135745 0.517286 -0.171106
2 1 0 2.568758 -0.065948 -0.990893
3 1 0 2.942771 0.771777 0.521799
4 1 0 1.722267 1.438795 -0.586233
5 6 0 1.042444 -0.271950 0.530390
6 1 0 1.450999 -1.196680 0.962440
7 1 0 0.615028 0.310727 1.349573
8 8 0 -0.059198 -0.556899 -0.334391
9 1 0 0.281308 -1.117682 -1.052079
10 1 0 -1.961655 0.083535 -0.108613
11 8 0 -2.863148 0.387009 -0.001626
12 1 0 -3.309844 -0.337417 0.436438
---------------------------------------------------------------------
Rotational constants (GHZ): 17.9154191 2.0559935 2.0085398
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 127.0876709882 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.092964650 A.U. after 8 cycles
Convg = 0.8120D-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 -0.003925063 0.001742571 -0.001832722
2 1 0.001536787 -0.005113842 -0.001871042
3 1 0.002306920 0.004285278 -0.003656248
4 1 0.000909921 0.000925033 0.005703648
5 6 0.010234544 -0.003769298 -0.004037308
6 1 -0.001676395 0.000562445 -0.009129150
7 1 -0.003465874 0.006362486 0.002911512
8 8 -0.016761005 0.014717886 0.024320247
9 1 0.011306631 -0.019807839 -0.012045952
10 1 0.001481228 -0.000755724 -0.005904562
11 8 0.008253795 0.003379828 0.009926618
12 1 -0.010201490 -0.002528825 -0.004385040
-------------------------------------------------------------------
Cartesian Forces: Max 0.024320247 RMS 0.008345828
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003925( 1) 0.001743( 14) -0.001833( 27)
2 H 0.001537( 2) -0.005114( 15) -0.001871( 28)
3 H 0.002307( 3) 0.004285( 16) -0.003656( 29)
4 H 0.000910( 4) 0.000925( 17) 0.005704( 30)
5 C 0.010492( 5) -0.003745( 18) -0.003886( 31)
6 H -0.001676( 6) 0.000562( 19) -0.009129( 32)
7 H -0.003466( 7) 0.006362( 20) 0.002912( 33)
8 O -0.017834( 8) 0.014726( 21) 0.023569( 34)
9 H 0.011656( 9) -0.019745( 22) -0.011809( 35)
10 H 8 0.000010( 10) 5 0.000074( 23) 9 0.000751( 36) 0
X 10 0.000000( 11) 8 -0.000631( 24) 5 -0.000016( 37) 0
11 O 10 -0.005707( 12) 11 -0.000631( 25) 8 -0.001228( 38) 0
12 H 12 -0.011350( 13) 10 0.001693( 26) 11 -0.000016( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023568814 RMS 0.007736740
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 15 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 14 15
DE= -4.83D-07 DEPred=-4.47D-07 R= 1.08D+00
Trust test= 1.08D+00 RLast= 1.75D-02 DXMaxT set to 2.12D-01
The second derivative matrix:
rAH dih
rAH 0.04080
dih 0.00280 0.00106
Eigenvalues --- 0.00086 0.04100
RFO step: Lambda= 0.00000000D+00 EMin= 8.62880372D-04
Quartic linear search produced a step of 0.84710.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.81728 0.00001 0.00235 -0.00020 0.00215 3.81943
dih -1.67960 -0.00002 -0.01459 -0.00122 -0.01582 -1.69542
Item Value Threshold Converged?
Maximum Force 0.000016 0.000450 YES
RMS Force 0.000013 0.000300 YES
Maximum Displacement 0.015816 0.001800 NO
RMS Displacement 0.011286 0.001200 NO
Predicted change in Energy=-1.420347D-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 10 H 8 2.021156( 9) 5 126.520( 20) 9 180.000( 30) 0
11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0
12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0
13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -97.140( 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 3.092226 0.828995 -2.567528
11 -1 0 3.126894 -0.148666 -2.360218
12 8 0 3.641225 0.685021 -3.338309
13 1 0 4.527382 0.896522 -3.044669
---------------------------------------------------------------------
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 H 4.121798 4.619032 4.993431 3.955145 3.092870
11 X 3.940816 4.645750 4.652835 3.768862 2.875529
12 O 5.004527 5.540907 5.843180 4.741652 3.997453
13 H 5.549487 6.057078 6.356372 5.436992 4.358695
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 H 3.800037 2.970220 2.021156 2.714747 0.000000
11 X 3.619415 2.411829 2.255011 3.151615 1.000000
12 O 4.696755 3.733153 2.978356 3.641873 0.957200
13 H 4.871188 4.089587 3.349085 3.963176 1.513901
11 12 13
11 X 0.000000
12 O 1.384280 0.000000
13 H 1.876768 0.957200 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 2.136115 0.517080 -0.171862
2 1 0 2.568852 -0.066882 -0.991277
3 1 0 2.943362 0.772124 0.520583
4 1 0 1.722562 1.438254 -0.587658
5 6 0 1.042982 -0.271493 0.530640
6 1 0 1.451617 -1.195873 0.963363
7 1 0 0.615842 0.311911 1.349449
8 8 0 -0.058934 -0.557126 -0.333566
9 1 0 0.281327 -1.118545 -1.050873
10 1 0 -1.962361 0.083964 -0.107643
11 8 0 -2.863806 0.387579 -0.000648
12 1 0 -3.313863 -0.342093 0.425098
---------------------------------------------------------------------
Rotational constants (GHZ): 17.9178419 2.0550057 2.0074366
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 127.0751255299 Hartrees.
NAtoms= 12 NActive= 12 NUniq= 12 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 76 RedAO= T NBF= 76
NBsUse= 76 1.00D-06 NBFU= 76
Initial guess read from the read-write file.
B after Tr= 0.000000 0.000000 0.000000
Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg.
Initial guess orbital symmetries:
Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A)
Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Keep R1 ints in memory in canonical form, NReq=5138733.
SCF Done: E(RHF) = -230.092964781 A.U. after 8 cycles
Convg = 0.7583D-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 -0.003924311 0.001745105 -0.001832616
2 1 0.001535102 -0.005113050 -0.001870602
3 1 0.002307025 0.004285240 -0.003656491
4 1 0.000909462 0.000924530 0.005703409
5 6 0.010240155 -0.003778141 -0.004037863
6 1 -0.001676684 0.000562932 -0.009129137
7 1 -0.003464572 0.006367049 0.002912436
8 8 -0.016747700 0.014733524 0.024293520
9 1 0.011298319 -0.019814006 -0.012038290
10 1 0.001483573 -0.000789072 -0.005890262
11 8 0.008217846 0.003581849 0.009878462
12 1 -0.010178215 -0.002705961 -0.004332565
-------------------------------------------------------------------
Cartesian Forces: Max 0.024293520 RMS 0.008343431
-----------------------------------------------------------------------------------------------
Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J
-----------------------------------------------------------------------------------------------
1 C -0.003924( 1) 0.001745( 14) -0.001833( 27)
2 H 0.001535( 2) -0.005113( 15) -0.001871( 28)
3 H 0.002307( 3) 0.004285( 16) -0.003656( 29)
4 H 0.000909( 4) 0.000925( 17) 0.005703( 30)
5 C 0.010488( 5) -0.003746( 18) -0.003883( 31)
6 H -0.001677( 6) 0.000563( 19) -0.009129( 32)
7 H -0.003465( 7) 0.006367( 20) 0.002912( 33)
8 O -0.017826( 8) 0.014725( 21) 0.023554( 34)
9 H 0.011652( 9) -0.019751( 22) -0.011798( 35)
10 H 8 -0.000009( 10) 5 0.000042( 23) 9 0.000759( 36) 0
X 10 0.000000( 11) 8 -0.000618( 24) 5 -0.000001( 37) 0
11 O 10 -0.005722( 12) 11 -0.000618( 25) 8 -0.001228( 38) 0
12 H 12 -0.011350( 13) 10 0.001689( 26) 11 -0.000001( 39) 0
-----------------------------------------------------------------------------------------------
Internal Forces: Max 0.023554199 RMS 0.007734998
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number 16 out of a maximum of 100
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Update second derivatives using D2CorN and points 15 16
DE= -1.32D-07 DEPred=-1.42D-07 R= 9.26D-01
Trust test= 9.26D-01 RLast= 1.60D-02 DXMaxT set to 2.12D-01
The second derivative matrix:
rAH dih
rAH 0.04060
dih 0.00352 0.00134
Eigenvalues --- 0.00103 0.04091
RFO step: Lambda= 0.00000000D+00 EMin= 1.02732517D-03
Quartic linear search produced a step of -0.03538.
Variable Old X -DE/DX Delta X Delta X Delta X New X
(Linear) (Quad) (Total)
rAH 3.81943 -0.00001 -0.00008 -0.00017 -0.00025 3.81918
dih -1.69542 0.00000 0.00056 -0.00041 0.00015 -1.69527
Item Value Threshold Converged?
Maximum Force 0.000009 0.000450 YES
RMS Force 0.000007 0.000300 YES
Maximum Displacement 0.000251 0.001800 YES
RMS Displacement 0.000208 0.001200 YES
Predicted change in Energy=-1.060473D-09
Optimization completed.
-- Stationary point found.
----------------------------
! Optimized Parameters !
! (Angstroms and Degrees) !
---------------------- ----------------------
! Name Value Derivative information (Atomic Units) !
------------------------------------------------------------------------
! rAH 2.0212 -DE/DX = 0.0 !
! dih -97.1404 -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 10 H 8 2.021156( 9) 5 126.520( 20) 9 180.000( 30) 0
11 X 10 1.000000( 10) 8 90.000( 21) 5 0.000( 31) 0
12 11 O 10 0.957200( 11) 11 90.000( 22) 8 180.000( 32) 0
13 12 H 12 0.957200( 12) 10 104.520( 23) 11 -97.140( 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 3.092226 0.828995 -2.567528
11 -1 0 3.126894 -0.148666 -2.360218
12 8 0 3.641225 0.685021 -3.338309
13 1 0 4.527382 0.896522 -3.044669
---------------------------------------------------------------------
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 H 4.121798 4.619032 4.993431 3.955145 3.092870
11 X 3.940816 4.645750 4.652835 3.768862 2.875529
12 O 5.004527 5.540907 5.843180 4.741652 3.997453
13 H 5.549487 6.057078 6.356372 5.436992 4.358695
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 H 3.800037 2.970220 2.021156 2.714747 0.000000
11 X 3.619415 2.411829 2.255011 3.151615 1.000000
12 O 4.696755 3.733153 2.978356 3.641873 0.957200
13 H 4.871188 4.089587 3.349085 3.963176 1.513901
11 12 13
11 X 0.000000
12 O 1.384280 0.000000
13 H 1.876768 0.957200 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 2.136115 0.517080 -0.171862
2 1 0 2.568852 -0.066882 -0.991277
3 1 0 2.943362 0.772124 0.520583
4 1 0 1.722562 1.438254 -0.587658
5 6 0 1.042982 -0.271493 0.530640
6 1 0 1.451617 -1.195873 0.963363
7 1 0 0.615842 0.311911 1.349449
8 8 0 -0.058934 -0.557126 -0.333566
9 1 0 0.281327 -1.118545 -1.050873
10 1 0 -1.962361 0.083964 -0.107643
11 8 0 -2.863806 0.387579 -0.000648
12 1 0 -3.313863 -0.342093 0.425098
---------------------------------------------------------------------
Rotational constants (GHZ): 17.9178419 2.0550057 2.0074366
**********************************************************************
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 -- -20.58241 -20.52239 -11.28972 -11.22923 -1.37171
Alpha occ. eigenvalues -- -1.30659 -1.02350 -0.85824 -0.70500 -0.67384
Alpha occ. eigenvalues -- -0.63318 -0.61802 -0.55911 -0.54274 -0.52978
Alpha occ. eigenvalues -- -0.49406 -0.46371 -0.45867
Alpha virt. eigenvalues -- 0.20052 0.25340 0.26206 0.28663 0.29592
Alpha virt. eigenvalues -- 0.30828 0.33086 0.37678 0.40864 0.44036
Alpha virt. eigenvalues -- 0.71521 0.74161 0.77733 0.79593 0.88852
Alpha virt. eigenvalues -- 0.90767 1.05123 1.06564 1.13255 1.13722
Alpha virt. eigenvalues -- 1.16276 1.16547 1.17861 1.19325 1.20344
Alpha virt. eigenvalues -- 1.20824 1.22723 1.28323 1.33212 1.42079
Alpha virt. eigenvalues -- 1.43634 1.59341 1.66875 1.71737 1.80027
Alpha virt. eigenvalues -- 1.93951 2.02820 2.05589 2.06689 2.09111
Alpha virt. eigenvalues -- 2.10037 2.21015 2.26194 2.39699 2.45538
Alpha virt. eigenvalues -- 2.52663 2.60965 2.68341 2.71483 2.73414
Alpha virt. eigenvalues -- 2.83176 2.97334 3.00871 3.16749 4.07621
Alpha virt. eigenvalues -- 4.27879 4.59682 4.81272
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.157709 0.385842 0.376963 0.388290 0.342313 -0.053185
2 H 0.385842 0.550456 -0.025780 -0.028149 -0.036908 -0.004246
3 H 0.376963 -0.025780 0.533103 -0.022309 -0.032205 0.000937
4 H 0.388290 -0.028149 -0.022309 0.509709 -0.035251 0.004492
5 C 0.342313 -0.036908 -0.032205 -0.035251 4.778522 0.399177
6 H -0.053185 -0.004246 0.000937 0.004492 0.399177 0.579682
7 H -0.042695 0.004088 -0.000948 -0.004193 0.407496 -0.036173
8 O -0.049212 -0.000801 0.002997 0.001707 0.201544 -0.035390
9 H -0.003386 0.003514 -0.000052 -0.000396 -0.025384 -0.004467
10 H 0.000141 -0.000006 -0.000003 0.000030 -0.001108 0.000146
11 O -0.000009 0.000000 0.000000 -0.000002 0.000164 -0.000010
12 H 0.000001 0.000000 0.000000 0.000000 -0.000001 0.000000
7 8 9 10 11 12
1 C -0.042695 -0.049212 -0.003386 0.000141 -0.000009 0.000001
2 H 0.004088 -0.000801 0.003514 -0.000006 0.000000 0.000000
3 H -0.000948 0.002997 -0.000052 -0.000003 0.000000 0.000000
4 H -0.004193 0.001707 -0.000396 0.000030 -0.000002 0.000000
5 C 0.407496 0.201544 -0.025384 -0.001108 0.000164 -0.000001
6 H -0.036173 -0.035390 -0.004467 0.000146 -0.000010 0.000000
7 H 0.523624 -0.037303 0.005543 -0.000613 0.000366 -0.000004
8 O -0.037303 8.402043 0.256057 0.021195 -0.006525 0.000340
9 H 0.005543 0.256057 0.326471 -0.000748 0.000301 -0.000011
10 H -0.000613 0.021195 -0.000748 0.257256 0.258154 -0.017342
11 O 0.000366 -0.006525 0.000301 0.258154 8.404561 0.264404
12 H -0.000004 0.000340 -0.000011 -0.017342 0.264404 0.334089
Mulliken atomic charges:
1
1 C -0.502773
2 H 0.151989
3 H 0.167296
4 H 0.186072
5 C 0.001641
6 H 0.149037
7 H 0.180812
8 O -0.756652
9 H 0.442558
10 H 0.482899
11 O -0.921404
12 H 0.418525
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 0.002584
5 C 0.331489
8 O -0.314094
11 O -0.019980
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): = 612.6668
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 3.3494 Y= -2.5002 Z= 0.3642 Tot= 4.1955
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -30.0179 YY= -25.5910 ZZ= -24.5474
XY= 5.1926 XZ= -2.4849 YZ= 1.3624
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -3.2992 YY= 1.1277 ZZ= 2.1714
XY= 5.1926 XZ= -2.4849 YZ= 1.3624
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -1.5601 YYY= -4.7259 ZZZ= -2.7441 XYY= -1.3618
XXY= -20.6689 XXZ= 9.8272 XZZ= -2.8909 YZZ= -3.4318
YYZ= -2.9383 XYZ= 2.3133
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -626.2843 YYYY= -68.9187 ZZZZ= -56.6174 XXXY= 58.7240
XXXZ= -30.0125 YYYX= -1.5830 YYYZ= 3.4016 ZZZX= -2.2214
ZZZY= 5.3554 XXYY= -119.3431 XXZZ= -111.2620 YYZZ= -18.5892
XXYZ= -2.0490 YYXZ= -1.0195 ZZXY= -0.7267
N-N= 1.270751255299D+02 E-N=-7.961707202753D+02 KE= 2.295583308339D+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-ACC-O2\\0,1\C,0,-0.0
289999992,0.0040000002,-0.0049999999\H,0,-0.4970000088,0.9330000281,0.
3379999995\H,0,-0.3470000029,-0.7990000248,0.6660000086\H,0,-0.3919999
897,-0.2119999975,-1.0119999647\C,0,1.4850000143,0.1379999965,-0.01700
00009\H,0,1.8619999886,0.3440000117,0.9950000048\H,0,1.949000001,-0.79
10000086,-0.3560000062\O,0,1.9329999685,1.1330000162,-0.9399999976\H,0
,1.574000001,1.9839999676,-0.6359999776\H,8,rAH,5,126.52,9,180.,0\X,10
,1.,8,90.,5,0.,0\O,10,0.9572,11,90.,8,180.,0\H,12,0.9572,10,104.52,11,
dih,0\\rAH=2.02115622\dih=-97.14041465\\Version=AM64L-G09RevA.01\State
=1-A\HF=-230.0929648\RMSD=7.583e-09\RMSF=8.343e-03\Dipole=-0.3893776,0
.3300397,1.5697341\Quadrupole=2.8587138,2.5022217,-5.3609355,0.5283489
,1.4628101,0.0205584\PG=C01 [X(C2H8O2)]\\@
Human beings, who are almost unique in having the
ability to learn from the experience of others, are
also remarkable for their apparent disinclination to do so.
-- Douglas Adams,
Last Chance to See
Job cpu time: 0 days 0 hours 1 minutes 1.5 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Mon Aug 31 15:09:41 2015.