Entering Gaussian System, Link 0=g09
Input=ETOH-sp-MP2.com
Output=ETOH-sp-MP2.log
Initial command:
/share/apps/gaussian/g09/l1.exe /scratch/cmayne2/107763/Gau-12053.inp -scrdir=/scratch/cmayne2/107763/
Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 12066.
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.
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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
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business of creating and licensing software in the field of
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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-sp-MP2.chk
%nproc=1
Will use up to 1 processors via shared memory.
%mem=1GB
--------------------------------------
# MP2/6-31G* SCF=Tight Density=Current
--------------------------------------
1/30=1,38=1/1;
2/12=2,17=6,18=5,40=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=2,32=2,38=5/2;
8/6=4,10=2/1;
9/15=1,16=-3/6;
10/5=1,13=10/2;
6/7=2,8=2,9=2,10=2,22=-1/1;
99/5=1,9=1/99;
-----------------------------------------------------------------
simtype="Single point calculation" ETOH-sp-MP2
-----------------------------------------------------------------
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
Input 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
---------------------------------------------------------------------
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
6 7 8 9
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
Stoichiometry C2H6O
Framework group C1[X(C2H6O)]
Deg. of freedom 21
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 1.210536 -0.242467 -0.021900
2 1 0 1.263594 -0.961190 0.802925
3 1 0 2.084766 0.411157 0.046453
4 1 0 1.254965 -0.795320 -0.962567
5 6 0 -0.078194 0.560434 0.047518
6 1 0 -0.127386 1.130458 0.986326
7 1 0 -0.126632 1.278691 -0.774077
8 8 0 -1.236912 -0.261068 -0.111123
9 1 0 -1.248063 -0.883049 0.636215
---------------------------------------------------------------------
Rotational constants (GHZ): 34.1514023 9.2079169 8.1293743
Standard basis: 6-31G(d) (6D, 7F)
There are 57 symmetry adapted basis functions of A symmetry.
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
57 basis functions, 108 primitive gaussians, 57 cartesian basis functions
13 alpha electrons 13 beta electrons
nuclear repulsion energy 81.5379498552 Hartrees.
NAtoms= 9 NActive= 9 NUniq= 9 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis= 57 RedAO= T NBF= 57
NBsUse= 57 1.00D-06 NBFU= 57
Harris functional with IExCor= 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)
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)
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=2215721.
SCF Done: E(RHF) = -154.074091730 A.U. after 12 cycles
Convg = 0.4047D-08 -V/T = 2.0022
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=-2
ScaDFX= 1.000000 1.000000 1.000000 1.000000
Range of M.O.s used for correlation: 4 57
NBasis= 57 NAE= 13 NBE= 13 NFC= 3 NFV= 0
NROrb= 54 NOA= 10 NOB= 10 NVA= 44 NVB= 44
Fully in-core method, ICMem= 9223428.
JobTyp=1 Pass 1 fully in-core, NPsUse= 1.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1627847279D-01 E2= -0.5387202603D-01
alpha-beta T2 = 0.1020495424D+00 E2= -0.3352855632D+00
beta-beta T2 = 0.1627847279D-01 E2= -0.5387202603D-01
ANorm= 0.1065179087D+01
E2 = -0.4430296153D+00 EUMP2 = -0.15451712134566D+03
Differentiating once with respect to electric field.
with respect to dipole field.
Electric field/nuclear overlap derivatives assumed to be zero.
Keep R1 ints in memory in canonical form, NReq=2187642.
There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0.
LinEq1: Iter= 0 NonCon= 1 RMS=5.33D-03 Max=2.88D-02
AX will form 1 AO Fock derivatives at one time.
LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=9.39D-03
LinEq1: Iter= 2 NonCon= 1 RMS=3.36D-04 Max=3.15D-03
LinEq1: Iter= 3 NonCon= 1 RMS=1.48D-04 Max=9.55D-04
LinEq1: Iter= 4 NonCon= 1 RMS=2.66D-05 Max=1.88D-04
LinEq1: Iter= 5 NonCon= 1 RMS=4.97D-06 Max=3.06D-05
LinEq1: Iter= 6 NonCon= 1 RMS=9.30D-07 Max=4.87D-06
LinEq1: Iter= 7 NonCon= 1 RMS=2.82D-07 Max=1.58D-06
LinEq1: Iter= 8 NonCon= 1 RMS=7.22D-08 Max=4.48D-07
LinEq1: Iter= 9 NonCon= 1 RMS=1.23D-08 Max=5.35D-08
LinEq1: Iter= 10 NonCon= 1 RMS=2.26D-09 Max=1.42D-08
LinEq1: Iter= 11 NonCon= 1 RMS=3.18D-10 Max=2.94D-09
LinEq1: Iter= 12 NonCon= 0 RMS=4.91D-11 Max=3.51D-10
Linear equations converged to 1.000D-10 1.000D-09 after 12 iterations.
End of Minotr Frequency-dependent properties file 721 does not exist.
End of Minotr Frequency-dependent properties file 722 does not exist.
**********************************************************************
Population analysis using the MP2 density.
**********************************************************************
Orbital symmetries:
Occupied (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)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -20.55743 -11.27530 -11.21999 -1.34748 -1.01129
Alpha occ. eigenvalues -- -0.84411 -0.68121 -0.61841 -0.60184 -0.54265
Alpha occ. eigenvalues -- -0.52331 -0.47933 -0.43867
Alpha virt. eigenvalues -- 0.21938 0.27006 0.29426 0.30675 0.31627
Alpha virt. eigenvalues -- 0.34046 0.39929 0.42129 0.72701 0.75069
Alpha virt. eigenvalues -- 0.78861 0.81073 0.89840 0.91727 1.07073
Alpha virt. eigenvalues -- 1.13200 1.15167 1.17476 1.17876 1.19688
Alpha virt. eigenvalues -- 1.22664 1.27808 1.30306 1.42330 1.61398
Alpha virt. eigenvalues -- 1.72166 1.78275 1.83587 2.04113 2.10872
Alpha virt. eigenvalues -- 2.21651 2.27369 2.41453 2.47047 2.53929
Alpha virt. eigenvalues -- 2.62305 2.70057 2.74536 2.84842 2.98724
Alpha virt. eigenvalues -- 3.18358 4.14088 4.59571 4.81755
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 C 5.264289 0.364592 0.342906 0.366763 0.318656 -0.055471
2 H 0.364592 0.575901 -0.027087 -0.030518 -0.034878 -0.005253
3 H 0.342906 -0.027087 0.571683 -0.024056 -0.027318 0.001705
4 H 0.366763 -0.030518 -0.024056 0.542239 -0.033683 0.005234
5 C 0.318656 -0.034878 -0.027318 -0.033683 4.864516 0.368917
6 H -0.055471 -0.005253 0.001705 0.005234 0.368917 0.631820
7 H -0.043853 0.004591 -0.000731 -0.005222 0.384951 -0.041345
8 O -0.051027 -0.001268 0.003558 0.002617 0.229488 -0.037264
9 H -0.004028 0.004460 -0.000073 -0.000600 -0.031215 -0.005678
7 8 9
1 C -0.043853 -0.051027 -0.004028
2 H 0.004591 -0.001268 0.004460
3 H -0.000731 0.003558 -0.000073
4 H -0.005222 0.002617 -0.000600
5 C 0.384951 0.229488 -0.031215
6 H -0.041345 -0.037264 -0.005678
7 H 0.566234 -0.038687 0.006782
8 O -0.038687 8.317374 0.234946
9 H 0.006782 0.234946 0.384120
Mulliken atomic charges:
1
1 C -0.502828
2 H 0.149460
3 H 0.159412
4 H 0.177225
5 C -0.039433
6 H 0.137335
7 H 0.167280
8 O -0.659738
9 H 0.411286
Sum of Mulliken atomic charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C -0.016730
5 C 0.265182
8 O -0.248452
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au): = 194.8973
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 1.2381 Y= -0.1801 Z= 1.2902 Tot= 1.7972
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -22.4203 YY= -18.6594 ZZ= -19.1245
XY= 1.0451 XZ= -1.9419 YZ= -1.5106
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -2.3522 YY= 1.4086 ZZ= 0.9436
XY= 1.0451 XZ= -1.9419 YZ= -1.5106
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -1.9402 YYY= -2.1295 ZZZ= 0.4244 XYY= -3.2376
XXY= -1.3265 XXZ= 2.4262 XZZ= -2.5406 YZZ= -1.0834
YYZ= 0.9287 XYZ= 1.8522
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -162.7523 YYYY= -55.5291 ZZZZ= -33.6794 XXXY= 6.9687
XXXZ= -3.3759 YYYX= 4.0483 YYYZ= -2.3284 ZZZX= -1.6254
ZZZY= -1.1781 XXYY= -33.3538 XXZZ= -31.4555 YYZZ= -13.3031
XXYZ= -2.2508 YYXZ= -1.4279 ZZXY= 0.6822
N-N= 8.153794985522D+01 E-N=-5.249207715163D+02 KE= 1.541848158697D+02
1\1\GINC-COMPUTE-3-12\SP\RMP2-FC\6-31G(d)\C2H6O1\CMAYNE2\31-Aug-2015\0
\\# MP2/6-31G* SCF=Tight Density=Current\\ simtype="Single poi
nt calculation" ETOH-sp-MP2\\0,1\C,0,-0.0289999992,0.0040000
002,-0.0049999999\H,0,-0.4970000088,0.9330000281,0.3379999995\H,0,-0.3
470000029,-0.7990000248,0.6660000086\H,0,-0.3919999897,-0.2119999975,-
1.0119999647\C,0,1.4850000143,0.1379999965,-0.0170000009\H,0,1.8619999
886,0.3440000117,0.9950000048\H,0,1.949000001,-0.7910000086,-0.3560000
062\O,0,1.9329999685,1.1330000162,-0.9399999976\H,0,1.574000001,1.9839
999676,-0.6359999776\\Version=AM64L-G09RevA.01\State=1-A\HF=-154.07409
17\MP2=-154.5171213\RMSD=4.047e-09\Dipole=-0.4345724,0.1126983,0.54625
61\Quadrupole=-1.5110417,2.4481747,-0.9371329,-0.5944534,1.0525149,0.4
843454\PG=C01 [X(C2H6O1)]\\@
WAR ES EIN GOTT DER DIESE ZEICHEN SCHRIEB?
- LUDWIG BOLTZMANN, QUOTING GOETHE, ABOUT MAXWELL'S EQUATIONS.
Job cpu time: 0 days 0 hours 0 minutes 3.8 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Mon Aug 31 15:08:42 2015.