见鬼了GAUSSIAN，莫名其妙！
最近帮朋友算点东西，折腾了一下高斯g09的三个版本，包括c01、d01和e01（都是网上的）
结果莫名其妙，这里把问题贴出来，大家有何高见，不妨伸手指点一下，先谢过了！
用了台老机器，Q6600，SUSU企业版11，扔在那里久了，拉出来发挥一下余热
c01和d01的毛病一样，用b3lyp/6-31g或m062x/6-31g优化4个一下原子的小分子，都正常完成了
可是，如果计算的是4各原子以上的小分子，哪怕如CH4之类的，都会出现如下错误：（g09 nh3.com, 屏幕显示内容）
Error: illegal instruction, illegal opcode
rax 0000000000000013, rbx 00002aba16892748, rcx 0000000000000000
rdx 00002aba168eb0e0, rsp 00007fff50002940, rbp 00007fff50002a20
rsi 00002aba168ec6d0, rdi 00002aba168ec6d0, r8 000000000000001a
r9 000000000000001a, r10 00002aba168eb0e0, r11 ffffffffffffffff
r12 00002aba168a04e0, r13 00002aba168a0408, r14 00002aba168eb0e0
r15 0000000000000000
--- traceback not available
然后跑到l401没结束就退出来了，这不就是做个SCF初始化吗，还没有SCF呢.....
比较崩溃的是，为什么4个以下原子就可以，多一个原子就出错
log文件比较长，附在**********************************以后
e01版本就更崩溃了，不管分子大小，什么都算不了，屏幕上显示的错误信息是：
Error: illegal instruction, illegal opcode
rax 0000000066a9d115, rbx 0000000000730438, rcx 00002b94bc45f3fa
rdx 0000000066a9d115, rsp 00007fff0c35a220, rbp 00007fff0c35a230
rsi 00007fff0c35a1f0, rdi 00007fff0c35a1f0, r8 0000000000800000
r9 0000000000000000, r10 00007fff0c359f80, r11 0000000000000206
r12 00007fff0c370f58, r13 00007fff0c370f28, r14 0000000000000000
r15 0000000000000000
/lib64/libpthread.so.0(+0xf7c0) [0x2b94bbf327c0]
/home/xxx/g09/l1.exe() [0x4a72e1]
/home/xxx/g09/l1.exe() [0x41d295]
/home/xxx/g09/l1.exe() [0x403745]
/home/xxx/g09/l1.exe() [0x40365c]
/home/xxx/g09/l1.exe() [0x4035dd]
/lib64/libc.so.6(__libc_start_main+0xe6) [0x2b94bc3d8c36]
/home/xxx/g09/l1.exe() [0x4034d9]
连结构都没读进去就退出来了，log文件里也就这么点内容：
Entering Gaussian System, Link 0=g09
Input=nh3.com
Output=nh3.log
Initial command:
/home/xxx/g09/l1.exe "/home/xxx/g09/scratch/Gau-5776.inp" -scrdir="/home/xxx/g09/scratch/"
************************************************************
这是c01或d01版本计算5个原子或5个以上原子时出错后的log文件：
Entering Gaussian System, Link 0=g09
Input=thf-bh3.com
Output=thf-bh3.log
Initial command:
/home/xxx/g09/l1.exe /home/xxx/g09/scratch/Gau-4413.inp -scrdir=/home/xxx/g09/scratch/
Entering Link 1 = /home/xxx/g09/l1.exe PID= 4414.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011,
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 C.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, T. Keith, 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, 2010.
******************************************
Gaussian 09: EM64L-G09RevC.01 23-Sep-2011
5-Apr-2017
******************************************
----------------------------
#p opt freq HF/6-311++g(d,p)
----------------------------
1/18=20,19=15,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=4,6=6,7=1111,11=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//1,2,3,16;
1/18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=4,6=6,7=1111,11=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;
1/18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
Leave Link 1 at Wed Apr 5 12:01:25 2017, MaxMem= 0 cpu: 0.0
(Enter /home/xxx/g09/l101.exe)
-------------------
Title Card Required
-------------------
Charge = 0 Multiplicity = 1
Symbolic Z-Matrix:
C -2.96774 -1.3871 0.
O -1.53737 -1.3871 0.
C -1.03538 -0.04771 0.
C -2.21194 0.92246 0.
C -3.46329 0.0551 0.
H -3.2919 -1.94608 -0.91513
H -3.2919 -1.94608 0.91513
H -0.39854 0.05979 0.91536
H -0.39854 0.05979 -0.91536
H -2.18055 1.58165 0.9019
H -2.18055 1.58165 -0.90191
H -4.09157 0.25706 0.9019
H -4.09157 0.25706 -0.90191
B -0.72998 -2.51194 -0.41469
H 0.28887 -2.50548 0.18055
H -1.3094 -3.51543 -0.19178
H -0.51027 -2.43322 -1.57138
NAtoms= 17 NQM= 0 NQMF= 0 NMMI= 17 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9 10
IAtWgt= 12 16 12 12 12 1 1 1 1 1
AtmWgt= 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 1 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
Atom 11 12 13 14 15 16 17
IAtWgt= 1 1 1 11 1 1 1
AtmWgt= 1.0078250 1.0078250 1.0078250 11.0093053 1.0078250 1.0078250 1.0078250
NucSpn= 1 1 1 3 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 4.0590000 0.0000000 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460 2.7928460 2.6886370 2.7928460 2.7928460 2.7928460
Leave Link 101 at Wed Apr 5 12:01:25 2017, MaxMem= 33554432 cpu: 0.1
(Enter /home/xxx/g09/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.4304 estimate D2E/DX2 !
! R2 R(1,5) 1.525 estimate D2E/DX2 !
! R3 R(1,6) 1.1203 estimate D2E/DX2 !
! R4 R(1,7) 1.1203 estimate D2E/DX2 !
! R5 R(2,3) 1.4304 estimate D2E/DX2 !
! R6 R(2,14) 1.4454 estimate D2E/DX2 !
! R7 R(3,4) 1.525 estimate D2E/DX2 !
! R8 R(3,8) 1.1203 estimate D2E/DX2 !
! R9 R(3,9) 1.1203 estimate D2E/DX2 !
! R10 R(4,5) 1.5226 estimate D2E/DX2 !
! R11 R(4,10) 1.1176 estimate D2E/DX2 !
! R12 R(4,11) 1.1176 estimate D2E/DX2 !
! R13 R(5,12) 1.1176 estimate D2E/DX2 !
! R14 R(5,13) 1.1176 estimate D2E/DX2 !
! R15 R(14,15) 1.18 estimate D2E/DX2 !
! R16 R(14,16) 1.18 estimate D2E/DX2 !
! R17 R(14,17) 1.18 estimate D2E/DX2 !
! A1 A(2,1,5) 108.9629 estimate D2E/DX2 !
! A2 A(2,1,6) 106.8196 estimate D2E/DX2 !
! A3 A(2,1,7) 106.8196 estimate D2E/DX2 !
! A4 A(5,1,6) 112.2011 estimate D2E/DX2 !
! A5 A(5,1,7) 112.2012 estimate D2E/DX2 !
! A6 A(6,1,7) 109.5484 estimate D2E/DX2 !
! A7 A(1,2,3) 110.5455 estimate D2E/DX2 !
! A8 A(1,2,14) 123.9592 estimate D2E/DX2 !
! A9 A(3,2,14) 122.1875 estimate D2E/DX2 !
! A10 A(2,3,4) 108.9629 estimate D2E/DX2 !
! A11 A(2,3,8) 106.8196 estimate D2E/DX2 !
! A12 A(2,3,9) 106.8196 estimate D2E/DX2 !
! A13 A(4,3,8) 112.1817 estimate D2E/DX2 !
! A14 A(4,3,9) 112.1816 estimate D2E/DX2 !
! A15 A(8,3,9) 109.5889 estimate D2E/DX2 !
! A16 A(3,4,5) 105.7643 estimate D2E/DX2 !
! A17 A(3,4,10) 110.7069 estimate D2E/DX2 !
! A18 A(3,4,11) 110.7068 estimate D2E/DX2 !
! A19 A(5,4,10) 111.045 estimate D2E/DX2 !
! A20 A(5,4,11) 111.0451 estimate D2E/DX2 !
! A21 A(10,4,11) 107.6128 estimate D2E/DX2 !
! A22 A(1,5,4) 105.7644 estimate D2E/DX2 !
! A23 A(1,5,12) 110.7069 estimate D2E/DX2 !
! A24 A(1,5,13) 110.7069 estimate D2E/DX2 !
! A25 A(4,5,12) 111.045 estimate D2E/DX2 !
! A26 A(4,5,13) 111.045 estimate D2E/DX2 !
! A27 A(12,5,13) 107.6128 estimate D2E/DX2 !
! A28 A(2,14,15) 109.4712 estimate D2E/DX2 !
! A29 A(2,14,16) 109.4712 estimate D2E/DX2 !
! A30 A(2,14,17) 109.4712 estimate D2E/DX2 !
! A31 A(15,14,16) 109.4712 estimate D2E/DX2 !
! A32 A(15,14,17) 109.4712 estimate D2E/DX2 !
! A33 A(16,14,17) 109.4712 estimate D2E/DX2 !
! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 !
! D2 D(5,1,2,14) -159.7629 estimate D2E/DX2 !
! D3 D(6,1,2,3) 121.4173 estimate D2E/DX2 !
! D4 D(6,1,2,14) -38.3456 estimate D2E/DX2 !
! D5 D(7,1,2,3) -121.4173 estimate D2E/DX2 !
! D6 D(7,1,2,14) 78.8197 estimate D2E/DX2 !
! D7 D(2,1,5,4) 0.0 estimate D2E/DX2 !
! D8 D(2,1,5,12) -120.3722 estimate D2E/DX2 !
! D9 D(2,1,5,13) 120.3722 estimate D2E/DX2 !
! D10 D(6,1,5,4) -118.0794 estimate D2E/DX2 !
! D11 D(6,1,5,12) 121.5484 estimate D2E/DX2 !
! D12 D(6,1,5,13) 2.2928 estimate D2E/DX2 !
! D13 D(7,1,5,4) 118.0794 estimate D2E/DX2 !
! D14 D(7,1,5,12) -2.2928 estimate D2E/DX2 !
! D15 D(7,1,5,13) -121.5484 estimate D2E/DX2 !
! D16 D(1,2,3,4) 0.0 estimate D2E/DX2 !
! D17 D(1,2,3,8) 121.3939 estimate D2E/DX2 !
! D18 D(1,2,3,9) -121.3939 estimate D2E/DX2 !
! D19 D(14,2,3,4) 160.1835 estimate D2E/DX2 !
! D20 D(14,2,3,8) -78.4226 estimate D2E/DX2 !
! D21 D(14,2,3,9) 38.7896 estimate D2E/DX2 !
! D22 D(1,2,14,15) -150.0 estimate D2E/DX2 !
! D23 D(1,2,14,16) -30.0 estimate D2E/DX2 !
! D24 D(1,2,14,17) 90.0 estimate D2E/DX2 !
! D25 D(3,2,14,15) 52.5026 estimate D2E/DX2 !
! D26 D(3,2,14,16) 172.5026 estimate D2E/DX2 !
! D27 D(3,2,14,17) -67.4974 estimate D2E/DX2 !
! D28 D(2,3,4,5) 0.0 estimate D2E/DX2 !
! D29 D(2,3,4,10) 120.3722 estimate D2E/DX2 !
! D30 D(2,3,4,11) -120.3722 estimate D2E/DX2 !
! D31 D(8,3,4,5) -118.0675 estimate D2E/DX2 !
! D32 D(8,3,4,10) 2.3047 estimate D2E/DX2 !
! D33 D(8,3,4,11) 121.5603 estimate D2E/DX2 !
! D34 D(9,3,4,5) 118.0675 estimate D2E/DX2 !
! D35 D(9,3,4,10) -121.5603 estimate D2E/DX2 !
! D36 D(9,3,4,11) -2.3047 estimate D2E/DX2 !
! D37 D(3,4,5,1) 0.0 estimate D2E/DX2 !
! D38 D(3,4,5,12) 120.1512 estimate D2E/DX2 !
! D39 D(3,4,5,13) -120.1512 estimate D2E/DX2 !
! D40 D(10,4,5,1) -120.1511 estimate D2E/DX2 !
! D41 D(10,4,5,12) 0.0 estimate D2E/DX2 !
! D42 D(10,4,5,13) 119.6977 estimate D2E/DX2 !
! D43 D(11,4,5,1) 120.1511 estimate D2E/DX2 !
! D44 D(11,4,5,12) -119.6977 estimate D2E/DX2 !
! D45 D(11,4,5,13) -0.0001 estimate D2E/DX2 !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07
Number of steps in this run= 102 maximum allowed number of steps= 102.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Leave Link 103 at Wed Apr 5 12:01:25 2017, MaxMem= 33554432 cpu: 0.0
(Enter /home/xxx/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -2.967742 -1.387097 0.000000
2 8 0 -1.537371 -1.387097 0.000000
3 6 0 -1.035380 -0.047707 0.000000
4 6 0 -2.211935 0.922460 -0.000001
5 6 0 -3.463286 0.055102 -0.000001
6 1 0 -3.291903 -1.946076 -0.915132
7 1 0 -3.291903 -1.946076 0.915132
8 1 0 -0.398541 0.059792 0.915360
9 1 0 -0.398541 0.059792 -0.915360
10 1 0 -2.180548 1.581652 0.901902
11 1 0 -2.180546 1.581651 -0.901905
12 1 0 -4.091565 0.257056 0.901902
13 1 0 -4.091565 0.257055 -0.901905
14 5 0 -0.729983 -2.511936 -0.414687
15 1 0 0.288867 -2.505484 0.180546
16 1 0 -1.309399 -3.515425 -0.191782
17 1 0 -0.510266 -2.433217 -1.571375
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 O 1.430371 0.000000
3 C 2.351167 1.430371 0.000000
4 C 2.430082 2.406053 1.524961 0.000000
5 C 1.524960 2.406052 2.430082 1.522560 0.000000
6 H 1.120270 2.056285 3.087583 3.198796 2.207159
7 H 1.120270 2.056285 3.087583 3.198796 2.207160
8 H 3.087421 2.056284 1.120270 2.206916 3.198526
9 H 3.087421 2.056284 1.120270 2.206915 3.198526
10 H 3.201027 3.168687 2.186241 1.117564 2.188424
11 H 3.201027 3.168686 2.186240 1.117564 2.188425
12 H 2.186240 3.168686 3.201027 2.188424 1.117564
13 H 2.186240 3.168687 3.201028 2.188425 1.117564
14 B 2.538660 1.445374 2.517471 3.763406 3.772612
15 H 3.448027 2.149077 2.797659 4.247047 4.546191
16 H 2.704933 2.149077 3.483811 4.532789 4.174287
17 H 3.098835 2.149077 2.904415 4.077434 4.169086
6 7 8 9 10
6 H 0.000000
7 H 1.830264 0.000000
8 H 3.968092 3.520660 0.000000
9 H 3.520660 3.968092 1.830720 0.000000
10 H 4.120872 3.698669 2.343456 2.965476 0.000000
11 H 3.698668 4.120873 2.965476 2.343454 1.803807
12 H 2.965613 2.343806 3.698313 4.120653 2.325197
13 H 2.343805 2.965614 4.120654 3.698313 2.942832
14 B 2.670970 2.941437 2.914218 2.640893 4.538173
15 H 3.786207 3.697901 2.755562 2.873009 4.829394
16 H 2.629908 2.760152 3.851961 3.759708 5.285380
17 H 2.899218 3.762649 3.522986 2.580297 5.002611
11 12 13 14 15
11 H 0.000000
12 H 2.942833 0.000000
13 H 2.325199 1.803807 0.000000
14 B 4.370237 4.549831 4.382343 0.000000
15 H 4.896363 5.228783 5.290700 1.180000 0.000000
16 H 5.219517 4.813336 4.740921 1.180000 1.926932
17 H 4.399681 5.116676 4.528958 1.180000 1.926932
16 17
16 H 0.000000
17 H 1.926932 0.000000
Stoichiometry C4H11BO
Framework group C1[X(C4H11BO)]
Deg. of freedom 45
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 -0.033972 1.179556 -0.073360
2 8 0 0.787662 0.011453 -0.153452
3 6 0 -0.012600 -1.171514 -0.075154
4 6 0 -1.476959 -0.770613 0.067801
5 6 0 -1.490798 0.751884 0.068963
6 1 0 0.323090 1.767004 0.811183
7 1 0 0.145200 1.766777 -1.010415
8 1 0 0.176874 -1.753740 -1.013299
9 1 0 0.354808 -1.753513 0.808753
10 1 0 -2.082361 -1.176805 -0.779221
11 1 0 -1.907040 -1.176582 1.016046
12 1 0 -2.103496 1.148295 -0.777446
13 1 0 -1.928176 1.148520 1.017820
14 5 0 2.205983 0.001349 0.124701
15 1 0 2.728133 -0.834486 -0.524251
16 1 0 2.667095 1.053655 -0.144426
17 1 0 2.380635 -0.223370 1.269864
---------------------------------------------------------------------
Rotational constants (GHZ): 6.6243349 3.1071931 2.2957684
Leave Link 202 at Wed Apr 5 12:01:25 2017, MaxMem= 33554432 cpu: 0.0
(Enter /home/xxx/g09/l301.exe)
Standard basis: 6-311++G(d,p) (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
There are 209 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.
209 basis functions, 315 primitive gaussians, 215 cartesian basis functions
24 alpha electrons 24 beta electrons
nuclear repulsion energy 258.1240915411 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0
NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Leave Link 301 at Wed Apr 5 12:01:25 2017, MaxMem= 33554432 cpu: 0.1
(Enter /home/xxx/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 209 RedAO= T NBF= 209
NBsUse= 209 1.00D-06 NBFU= 209
Leave Link 302 at Wed Apr 5 12:01:25 2017, MaxMem= 33554432 cpu: 0.3
(Enter /home/xxx/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Apr 5 12:01:25 2017, MaxMem= 33554432 cpu: 0.1
(Enter /home/xxx/g09/l401.exe)
Harris functional with IExCor= 205 diagonalized for initial guess.
ExpMin= 3.15D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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.
*********************************************************
基于上述结果：
1.对于c01和c02版本，真的没有一点解决问题的思路
2.对于e01版本，可能存在linux系统版本、cpu和GAUSSIAN版本兼容性（这个是瞎猜的，因为看到16版，针对不同硬件，相应的linux版本是不同的）
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感觉你的问题和这个帖子很像，我帮着看了半天也找不到什么具体原因，感觉是和系统配置的问题，你可以问下他解决了没
那个就是我发的，谢谢！
这几天一直在折腾
，
额，好吧，我没注意！
只能说祝你好运了，的确没有遇到过这种问题
也许是指定的内存太多了，超过了硬件允许的上限
结构式有问题，重新画一个
感谢关注，应该不会，因为都是小分子，也都在win下跑过，正常完成的，我这里只是拿来测试的