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为什么一个简单的锂的正离子用guass03的Mp2方法就内存不足
为什么一个简单的锂的正离子用guass03的Mp2方法就内存不足
6-31G&&6-31（d,p）等都试了还不行
希望您能告诉我修改的具体形式，谢谢
谢谢指导，但还是不能解决，我的输入是：
%chk=ggg.chk
%mem=800MB
# mp2/6-31g(d)& && && &opt& &&&freq
Title Card Required
Li& && && && && &&&0.& & 0.& & 0.
其输出结果为：
Default is to use a total of& &3 processors:
& && && && && && && && && && &&&3 via shared-memory
& && && && && && && && && && &&&1 via Linda
Entering Link 1 = d:\gauss\g03we01\l1.exe PID=& && &5536.
Copyright (c) 92,98,07, Gaussian, Inc.
& && && && && && &All Rights Reserved.
This is the Gaussian(R) 03 program.&&It is based on the
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
& && && && && && &&&RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc.&&The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program.&&By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 03, Revision E.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven,
K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi,
V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega,
G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao,
H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross,
V. Bakken, C. Adamo, J. ramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg,
V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain,
O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari,
J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford,
J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz,
I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham,
C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill,
B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople,
Gaussian, Inc., Wallingford CT, 2004.
******************************************
Gaussian 03:&&IA32W-G03RevE.01 11-Sep-2007
& && && && && & 04-Jun-2013
******************************************
%chk=ggg.chk
%mem=800MB
Default route:&&MAXDISK=100GB
-----------------------
# mp2/6-31g(d) opt freq
-----------------------
1/18=20,38=1/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3;
5/5=2,38=5/2;
8/6=4,10=2/1;
9/15=2,16=-3/6;
6/7=2,8=2,9=2,10=2/1;
7/12=2/1,2,3,16;
1/18=20/3(3);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
2/9=110/2;
3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
8/6=4,10=2/1;
9/15=2,16=-3/6;
7/12=2/1,2,3,16;
1/18=20/3(-8);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =&&1 Multiplicity = 1
Li& && && && && && &&&0.& && &&&0.& && &&&0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
No Z-matrix variables, so optimization will use Cartesian coordinates.
Trust Radius=1.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run=&&20 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
& && && && && && && && &&&Input orientation:& && && && && && && && &&&
---------------------------------------------------------------------
Center& &&&Atomic& &&&Atomic& && && && &&&Coordinates (Angstroms)
Number& &&&Number& && &Type& && && && &&&X& && && &&&Y& && && &&&Z
---------------------------------------------------------------------
& & 1& && && & 3& && && && & 0& && &&&0.000000& & 0.000000& & 0.000000
---------------------------------------------------------------------
Stoichiometry& & Li(1+)
Framework group&&OH
Deg. of freedom& &&&0
Full point group& && && && && &&&OH
Largest Abelian subgroup& && && &D2H& &&&NOp& &8
Largest concise Abelian subgroup C1& && &NOp& &1
& && && && && && && && & Standard orientation:& && && && && && && && &
---------------------------------------------------------------------
Center& &&&Atomic& &&&Atomic& && && && &&&Coordinates (Angstroms)
Number& &&&Number& && &Type& && && && &&&X& && && &&&Y& && && &&&Z
---------------------------------------------------------------------
& & 1& && && & 3& && && && & 0& && &&&0.000000& & 0.000000& & 0.000000
---------------------------------------------------------------------
Standard basis: 6-31G(d) (6D, 7F)
There are& &&&6 symmetry adapted basis functions of AG&&symmetry.
There are& &&&1 symmetry adapted basis functions of B1G symmetry.
There are& &&&1 symmetry adapted basis functions of B2G symmetry.
There are& &&&1 symmetry adapted basis functions of B3G symmetry.
There are& &&&0 symmetry adapted basis functions of AU&&symmetry.
There are& &&&2 symmetry adapted basis functions of B1U symmetry.
There are& &&&2 symmetry adapted basis functions of B2U symmetry.
There are& &&&2 symmetry adapted basis functions of B3U symmetry.
Integral buffers will be& & 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
& & 15 basis functions,& & 28 primitive gaussians,& & 15 cartesian basis functions
& &&&1 alpha electrons& && &&&1 beta electrons
& && & nuclear repulsion energy& && && &0. Hartrees.
NAtoms=& & 1 NActive=& & 1 NUniq=& & 1 SFac= 7.50D-01 NAtFMM=& &80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis=& & 15 RedAO= T&&NBF=& &&&6& &&&1& &&&1& &&&1& &&&0& &&&2& &&&2& &&&2
NBsUse=& & 15 1.00D-06 NBFU=& &&&6& &&&1& &&&1& &&&1& &&&0& &&&2& &&&2& &&&2
Harris functional with IExCor=&&205 diagonalized for initial guess.
ExpMin= 3.60D-02 ExpMax= 6.42D+02 ExpMxC= 9.68D+01 IAcc=3 IRadAn=& && && &5 AccDes= 0.00D+00
HarFok:&&IExCor= 205 AccDes= 0.00D+00 IRadAn=& && && &5 IDoV=1
ScaDFX=&&1....000000
Initial guess orbital symmetries:
& && & Occupied&&(A1G)
& && & Virtual& &(A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G)
& && && && && &&&(T2G) (T2G) (T2G) (EG) (EG) (A1G)
The electronic state of the initial guess is 1-A1G.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on& && && && & energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq=& && &848046.
SCF Done:&&E(RHF) =&&-7.& &&&A.U. after& & 6 cycles
& && && && & Convg&&=& & 0.2582D-11& && && && & -V/T =&&2.0003
& && && && & S**2& &=& &0.0000
Range of M.O.s used for correlation:& &&&2& & 15
NBasis=& & 15 NAE=& &&&1 NBE=& &&&1 NFC=& &&&1 NFV=& &&&0
NROrb=& &&&14 NOA=& &&&0 NOB=& &&&0 NVA=& & 14 NVB=& & 14
*** There is no correlation energy for this system ***
Not enough disk for semidirect, minimum=& && && &138
Fully direct method using O(ONN) memory.
No occupied orbitals for this spin space.
Spin components of T(2) and E(2):
& &&&alpha-alpha T2 =& && & 0.D+00 E2=& && &0.D+00
& &&&alpha-beta&&T2 =& && & 0.D+00 E2=& && &0.D+00
& &&&beta-beta& &T2 =& && & 0.D+00 E2=& && &0.D+00
ANorm=& & 0.D+01
E2 =& &&&0.D+00 EUMP2 =& & -0.73D+01
& && && & Differentiating once with respect to electric field.
& && && && && & with respect to dipole field.
& && && & Differentiating once with respect to nuclear coordinates.
& && && & Store integrals in memory, NReq=& && &827571.
& && && & There are& &1 degrees of freedom in the 1st order CPHF.
& &&&0 vectors were produced by pass&&0.
End of Minotr Frequency-dependent properties file& &721 does not exist.
**********************************************************************
& && && && &Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
& && & Occupied&&(A1G)
& && & Virtual& &(A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G)
& && && && && &&&(EG) (T2G) (T2G) (T2G) (EG) (A1G)
The electronic state is 1-A1G.
Alpha&&occ. eigenvalues --& &-2.79176
Alpha virt. eigenvalues --& &-0.19583&&-0.12455&&-0.12455&&-0.12455& &0.01563
Alpha virt. eigenvalues --& & 0.01563& &0.01563& &0.02332& &0.31753& &0.31753
Alpha virt. eigenvalues --& & 0.31753& &0.31753& &0.31753& &0.98528
& && && & Condensed to atoms (all electrons):
& && && && &&&1
& &&&1&&Li& &2.000000
Mulliken atomic charges:
& && && && &&&1
& &&&1&&Li& &1.000000
Sum of Mulliken charges=& &1.00000
Atomic charges with hydrogens summed into heavy atoms:
& && && && &&&1
& &&&1&&Li& &1.000000
Sum of Mulliken charges=& &1.00000
Electronic spatial extent (au):&&&R**2&=& &&&0.8898
Charge=& &&&1.0000 electrons
Dipole moment (field-independent basis, Debye):
& & X=& &&&0.0000& & Y=& &&&0.0000& & Z=& &&&0.0000&&Tot=& &&&0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
& &XX=& & -0.3989& &YY=& & -0.3989& &ZZ=& & -0.3989
& &XY=& &&&0.0000& &XZ=& &&&0.0000& &YZ=& &&&0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
& &XX=& &&&0.0000& &YY=& &&&0.0000& &ZZ=& &&&0.0000
& &XY=& &&&0.0000& &XZ=& &&&0.0000& &YZ=& &&&0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
&&XXX=& &&&0.0000&&YYY=& &&&0.0000&&ZZZ=& &&&0.0000&&XYY=& &&&0.0000
&&XXY=& &&&0.0000&&XXZ=& &&&0.0000&&XZZ=& &&&0.0000&&YZZ=& &&&0.0000
&&YYZ=& &&&0.0000&&XYZ=& &&&0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=& & -0.0794 YYYY=& & -0.0794 ZZZZ=& & -0.0794 XXXY=& &&&0.0000
XXXZ=& &&&0.0000 YYYX=& &&&0.0000 YYYZ=& &&&0.0000 ZZZX=& &&&0.0000
ZZZY=& &&&0.0000 XXYY=& & -0.0265 XXZZ=& & -0.0265 YYZZ=& & -0.0265
XXYZ=& &&&0.0000 YYXZ=& &&&0.0000 ZZXY=& &&&0.0000
N-N= 0.D+00 E-N=-1.D+01&&KE= 7.D+00
Symmetry AG& &KE= 7.D+00
Symmetry B1G&&KE= 2.D-36
Symmetry B2G&&KE= 1.D-36
Symmetry B3G&&KE= 1.D-36
Symmetry AU& &KE= 0.D+00
Symmetry B1U&&KE= 0.D+00
Symmetry B2U&&KE= 0.D+00
Symmetry B3U&&KE= 0.D+00
***** Axes restored to original set *****
-------------------------------------------------------------------
Center& &&&Atomic& && && && && && & Forces (Hartrees/Bohr)
Number& &&&Number& && && && &&&X& && && && &&&Y& && && && &&&Z
-------------------------------------------------------------------
& & 1& && && & 3& && && &&&0.& & 0.& & 0.
-------------------------------------------------------------------
Cartesian Forces:&&Max& &&&0. RMS& &&&0.
------------------------------------------------------------------------
& && && &&&Internal Coordinate Forces (Hartree/Bohr or radian)
Cent Atom N1& &&&Length/X& &&&N2& &&&Alpha/Y& && &N3& && &Beta/Z& && & J
------------------------------------------------------------------------
& &1&&Li& && &&&0.000000(& &1)& && &0.000000(& &2)& && &0.000000(& &3)
------------------------------------------------------------------------
Internal&&Forces:&&Max& &&&0. RMS& &&&0.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Search for a local minimum.
Step number& &1 out of a maximum of&&20
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Second derivative matrix not updated -- first step.
The second derivative matrix:
& && && && && && && && &&&X1& && &&&Y1& && &&&Z1
& && && &&&X1& && && &&&0.00000
& && && &&&Y1& && && &&&0.00000& &0.00000
& && && &&&Z1& && && &&&0.00000& &0.00000& &0.00000
& &&&Eigenvalues ---
RFO step:&&Lambda=-5..
Linear search not attempted -- first point.
TrRot=&&0......000000
Variable& && & Old X& & -DE/DX& &Delta X& &Delta X& &Delta X& &&&New X
& && && && && && && && && && && &(Linear)& & (Quad)& &(Total)
& & X1& && &&&0.00000& &0.00000& &0.00000& &0.00000& &0.00000& &0.00000
& & Y1& && &&&0.00000& &0.00000& &0.00000& &0.00000& &0.00000& &0.00000
& & Z1& && &&&0.00000& &0.00000& &0.00000& &0.00000& &0.00000& &0.00000
& && && &Item& && && && && &Value& &&&Threshold&&Converged?
Maximum Force& && && && &0.000000& &&&0.000450& &&&YES
RMS& &&&Force& && && && &0.000000& &&&0.000300& &&&YES
Maximum Displacement& &&&0.000000& &&&0.001800& &&&YES
RMS& &&&Displacement& &&&0.000000& &&&0.001200& &&&YES
Predicted change in Energy= 0.
Optimization completed.
& & -- Stationary point found.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
& && && && && && && && &&&Input orientation:& && && && && && && && &&&
---------------------------------------------------------------------
Center& &&&Atomic& &&&Atomic& && && && &&&Coordinates (Angstroms)
Number& &&&Number& && &Type& && && && &&&X& && && &&&Y& && && &&&Z
---------------------------------------------------------------------
& & 1& && && & 3& && && && & 0& && &&&0.000000& & 0.000000& & 0.000000
---------------------------------------------------------------------
Stoichiometry& & Li(1+)
Framework group&&OH
Deg. of freedom& &&&0
Full point group& && && && && &&&OH
Largest Abelian subgroup& && && &D2H& &&&NOp& &8
Largest concise Abelian subgroup C1& && &NOp& &1
& && && && && && && && & Standard orientation:& && && && && && && && &
---------------------------------------------------------------------
Center& &&&Atomic& &&&Atomic& && && && &&&Coordinates (Angstroms)
Number& &&&Number& && &Type& && && && &&&X& && && &&&Y& && && &&&Z
---------------------------------------------------------------------
& & 1& && && & 3& && && && & 0& && &&&0.000000& & 0.000000& & 0.000000
---------------------------------------------------------------------
**********************************************************************
& && && && &Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
& && & Occupied&&(A1G)
& && & Virtual& &(A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G)
& && && && && &&&(EG) (T2G) (T2G) (T2G) (EG) (A1G)
The electronic state is 1-A1G.
Alpha&&occ. eigenvalues --& &-2.79176
Alpha virt. eigenvalues --& &-0.19583&&-0.12455&&-0.12455&&-0.12455& &0.01563
Alpha virt. eigenvalues --& & 0.01563& &0.01563& &0.02332& &0.31753& &0.31753
Alpha virt. eigenvalues --& & 0.31753& &0.31753& &0.31753& &0.98528
& && && & Condensed to atoms (all electrons):
& && && && &&&1
& &&&1&&Li& &2.000000
Mulliken atomic charges:
& && && && &&&1
& &&&1&&Li& &1.000000
Sum of Mulliken charges=& &1.00000
Atomic charges with hydrogens summed into heavy atoms:
& && && && &&&1
& &&&1&&Li& &1.000000
Sum of Mulliken charges=& &1.00000
Electronic spatial extent (au):&&&R**2&=& &&&0.8898
Charge=& &&&1.0000 electrons
Dipole moment (field-independent basis, Debye):
& & X=& &&&0.0000& & Y=& &&&0.0000& & Z=& &&&0.0000&&Tot=& &&&0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
& &XX=& & -0.3989& &YY=& & -0.3989& &ZZ=& & -0.3989
& &XY=& &&&0.0000& &XZ=& &&&0.0000& &YZ=& &&&0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
& &XX=& &&&0.0000& &YY=& &&&0.0000& &ZZ=& &&&0.0000
& &XY=& &&&0.0000& &XZ=& &&&0.0000& &YZ=& &&&0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
&&XXX=& &&&0.0000&&YYY=& &&&0.0000&&ZZZ=& &&&0.0000&&XYY=& &&&0.0000
&&XXY=& &&&0.0000&&XXZ=& &&&0.0000&&XZZ=& &&&0.0000&&YZZ=& &&&0.0000
&&YYZ=& &&&0.0000&&XYZ=& &&&0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=& & -0.0794 YYYY=& & -0.0794 ZZZZ=& & -0.0794 XXXY=& &&&0.0000
XXXZ=& &&&0.0000 YYYX=& &&&0.0000 YYYZ=& &&&0.0000 ZZZX=& &&&0.0000
ZZZY=& &&&0.0000 XXYY=& & -0.0265 XXZZ=& & -0.0265 YYZZ=& & -0.0265
XXYZ=& &&&0.0000 YYXZ=& &&&0.0000 ZZXY=& &&&0.0000
N-N= 0.D+00 E-N=-1.D+01&&KE= 7.D+00
Symmetry AG& &KE= 7.D+00
Symmetry B1G&&KE= 2.D-36
Symmetry B2G&&KE= 1.D-36
Symmetry B3G&&KE= 1.D-36
Symmetry AU& &KE= 0.D+00
Symmetry B1U&&KE= 0.D+00
Symmetry B2U&&KE= 0.D+00
Symmetry B3U&&KE= 0.D+00
1|1|UNPC-UNK|FOpt|RMP2-FC|6-31G(d)|Li1(1+)|PCUSER|04-Jun-2013|0||# mp2
/6-31g(d) opt freq||Title Card Required||1,1|Li,0.,0.,0.||Version=IA32
W-G03RevE.01|State=1-A1G|HF=-7.2355365|MP2=-7.2355365|RMSD=2.582e-012|
RMSF=0.000e+000|Thermal=0.|Dipole=0.,0.,0.|PG=OH ||@
BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME.
& &&&-- E.P.WHIPPLE
Job cpu time:&&0 days&&0 hours&&0 minutes 19.0 seconds.
File lengths (MBytes):&&RWF=& &&&11 Int=& && &0 D2E=& && &0 Chk=& && &4 Scr=& && &1
Normal termination of Gaussian 03 at Tue Jun 04 14:32:56 2013.
Link1:&&Proceeding to internal job step number&&2.
--------------------------------------------------------------------
#N Geom=AllCheck Guess=Read SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq
--------------------------------------------------------------------
1/10=4,29=7,30=1,38=1,40=1,46=1/1,3;
3/5=1,6=6,7=1,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3;
4/5=1,7=1/1;
5/5=2,38=6/2;
8/6=3,8=1,10=2,19=11,30=-1/1;
9/15=3,16=-3/6;
11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10;
10/6=2,21=1/2;
8/6=4,8=1,10=2,19=11,30=-1/11,4;
10/5=1,20=4/2;
11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12;
6/7=2,8=2,9=2,10=2/1;
7/8=1,10=1,12=2,25=1,44=2/1,2,3,16;
1/10=4,30=1,46=1/3;
-------------------
Title Card Required
-------------------
No Z-matrix found on checkpoint file.
Cartesian coordinates read from the checkpoint file:
Charge =&&1 Multiplicity = 1
&&Li& && && && && && && && && && && && && && && && &0.& && &0.& && &0.
Recover connectivity data from disk.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run=& &2 maximum allowed number of steps=& &2.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
& && && && && && && && &&&Input orientation:& && && && && && && && &&&
---------------------------------------------------------------------
Center& &&&Atomic& &&&Atomic& && && && &&&Coordinates (Angstroms)
Number& &&&Number& && &Type& && && && &&&X& && && &&&Y& && && &&&Z
---------------------------------------------------------------------
& & 1& && && & 3& && && && & 0& && &&&0.000000& & 0.000000& & 0.000000
---------------------------------------------------------------------
Stoichiometry& & Li(1+)
Framework group&&OH
Deg. of freedom& &&&0
Full point group& && && && && &&&OH
Largest Abelian subgroup& && && &D2H& &&&NOp& &8
Largest concise Abelian subgroup C1& && &NOp& &1
& && && && && && && && & Standard orientation:& && && && && && && && &
---------------------------------------------------------------------
Center& &&&Atomic& &&&Atomic& && && && &&&Coordinates (Angstroms)
Number& &&&Number& && &Type& && && && &&&X& && && &&&Y& && && &&&Z
---------------------------------------------------------------------
& & 1& && && & 3& && && && & 0& && &&&0.000000& & 0.000000& & 0.000000
---------------------------------------------------------------------
Standard basis: 6-31G(d) (6D, 7F)
There are& &&&6 symmetry adapted basis functions of AG&&symmetry.
There are& &&&1 symmetry adapted basis functions of B1G symmetry.
There are& &&&1 symmetry adapted basis functions of B2G symmetry.
There are& &&&1 symmetry adapted basis functions of B3G symmetry.
There are& &&&0 symmetry adapted basis functions of AU&&symmetry.
There are& &&&2 symmetry adapted basis functions of B1U symmetry.
There are& &&&2 symmetry adapted basis functions of B2U symmetry.
There are& &&&2 symmetry adapted basis functions of B3U symmetry.
Integral buffers will be& & 262144 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
& & 15 basis functions,& & 28 primitive gaussians,& & 15 cartesian basis functions
& &&&1 alpha electrons& && &&&1 beta electrons
& && & nuclear repulsion energy& && && &0. Hartrees.
NAtoms=& & 1 NActive=& & 1 NUniq=& & 1 SFac= 7.50D-01 NAtFMM=& &80 NAOKFM=F Big=F
One-electron integrals computed using PRISM.
NBasis=& & 15 RedAO= T&&NBF=& &&&6& &&&1& &&&1& &&&1& &&&0& &&&2& &&&2& &&&2
NBsUse=& & 15 1.00D-06 NBFU=& &&&6& &&&1& &&&1& &&&1& &&&0& &&&2& &&&2& &&&2
Initial guess read from the checkpoint file:
Initial guess orbital symmetries:
& && & Occupied&&(A1G)
& && & Virtual& &(A1G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A1G)
& && && && && &&&(EG) (T2G) (T2G) (T2G) (EG) (A1G)
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on& && && && & energy=1.00D-06.
No special actions if energy rises.
Keep R1 integrals in memory in canonical form, NReq=& && &848046.
SCF Done:&&E(RHF) =&&-7.& &&&A.U. after& & 1 cycles
& && && && & Convg&&=& & 0.4935D-14& && && && & -V/T =&&2.0003
& && && && & S**2& &=& &0.0000
Range of M.O.s used for correlation:& &&&2& & 15
NBasis=& & 15 NAE=& &&&1 NBE=& &&&1 NFC=& &&&1 NFV=& &&&0
NROrb=& &&&14 NOA=& &&&0 NOB=& &&&0 NVA=& & 14 NVB=& & 14
*** There is no correlation energy for this system ***
Not enough disk for semidirect, minimum=& && && &138
Not enough memory for fully direct, minimum=& &&&3000765.
Not enough resources for E2 calculation.
Error termination via Lnk1e in d:\gauss\g03we01\l906.exe at Tue Jun 04 14:33:05 2013.
Job cpu time:&&0 days&&0 hours&&0 minutes&&9.0 seconds.
File lengths (MBytes):&&RWF=& &&&11 Int=& && &0 D2E=& && &0 Chk=& && &4 Scr=& && &1
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