|
|
本帖最后由 luckyyjjun 于 2019-7-4 18:31 编辑
将Gaussian16与ORCA4.1.1联用搜索过渡态,使用的是论坛上的HCN->CNH异构化的例子，ORCA4.1.1可以计算，但无法产生最终的输出文件。gaussian16输出如下，不知道问题出在哪里？
******************************************
Gaussian 16: ES64L-G16RevA.03 25-Dec-2016
4-Jul-2019
******************************************
%chk=TS.chk
%nproc=1
Will use up to 1 processors via shared memory.
-----------------------------------------------------
# opt(nomicro,calcfc,ts,noeigen) external='./orca.sh'
-----------------------------------------------------
1/5=1,10=4,11=1,18=20,26=1,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/11=9,25=1,30=1,41=9900000,43=2,71=2,140=1/1;
4/20=17,22=2,24=3,113=1,114=1/2;
6/7=2,8=2,9=2,10=2/1;
7/25=1,44=-1/16;
1/5=1,10=4,11=1,18=20,26=1/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/11=9,25=1,30=1,41=9900000,43=2,71=1/1;
4/16=2,20=17,22=1,24=3,113=1,114=1/2;
7/44=-1/16;
1/5=1,11=1,18=20,26=1/3(-4);
2/9=110/2;
6/7=2,8=2,9=2,10=2/1;
99//99;
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0.56314 -0.57635 0.
N -0.3752 0.35695 0.
H -0.79524 -1.09345 0.
Add virtual bond connecting atoms H3 and C1 Dist= 2.75D+00.
Add virtual bond connecting atoms H3 and N2 Dist= 2.85D+00.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
----------------------------
! Initial Parameters !
! (Angstroms and Degrees) !
-------------------------- --------------------------
! Name Definition Value Derivative Info. !
--------------------------------------------------------------------------------
! R1 R(1,2) 1.3235 calculate D2E/DX2 analytically !
! R2 R(1,3) 1.4535 calculate D2E/DX2 analytically !
! R3 R(2,3) 1.51 calculate D2E/DX2 analytically !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 20 maximum allowed number of steps= 100.
Search for a saddle point of order 1.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.563142 -0.576354 0.000000
2 7 0 -0.375200 0.356947 0.000000
3 1 0 -0.795242 -1.093454 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 N 1.323457 0.000000
3 H 1.453479 1.510000 0.000000
Stoichiometry CHN
Framework group CS[SG(CHN)]
Deg. of freedom 3
Full point group CS NOp 2
Largest Abelian subgroup CS NOp 2
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.094611 0.704475 -0.000000
2 7 0 0.094611 -0.618982 0.000000
3 1 0 -1.229949 0.106027 -0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 297.2856630 44.5908882 38.7749078
Standard basis: STO-3G (5D, 7F)
There are 9 symmetry adapted cartesian basis functions of A' symmetry.
There are 2 symmetry adapted cartesian basis functions of A" symmetry.
There are 9 symmetry adapted basis functions of A' symmetry.
There are 2 symmetry adapted basis functions of A" symmetry.
11 basis functions, 33 primitive gaussians, 11 cartesian basis functions
7 alpha electrons 7 beta electrons
nuclear repulsion energy 21.4310725613 Hartrees.
NAtoms= 3 NActive= 3 NUniq= 3 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 1 integral format.
Two-electron integral symmetry is turned on.
External calculation of energy, first and second derivatives.
Running external command "./orca.sh R"
input file "/home/yj/g16/scratch/Gau-20141.EIn"
output file "/home/yj/g16/scratch/Gau-20141.EOu"
message file "/home/yj/g16/scratch/Gau-20141.EMs"
fchk file "/home/yj/g16/scratch/Gau-20141.EFC"
mat. el file "/home/yj/g16/scratch/Gau-20141.EUF"
./orca.sh: 16: [: 2: unexpected operator
./orca.sh: 18: [: 2: unexpected operator
Generating mol.inp
Running ORCA...
ORCA running finished!
Extracting data from ORCA outputs via extderi
forrtl: No such file or directory
forrtl: severe (29): file not found, unit 10, file /home/yj/gau_orca/example/mol.engrad
Image PC Routine Line Source
extorca 000000000047161A Unknown Unknown Unknown
extorca 0000000000470116 Unknown Unknown Unknown
extorca 00000000004310F0 Unknown Unknown Unknown
extorca 0000000000406A3E Unknown Unknown Unknown
extorca 0000000000405F7F Unknown Unknown Unknown
extorca 00000000004110BD Unknown Unknown Unknown
extorca 0000000000402CCB Unknown Unknown Unknown
extorca 0000000000402ABC Unknown Unknown Unknown
libc.so.6 00001457726E5B97 Unknown Unknown Unknown
extorca 00000000004029B9 Unknown Unknown Unknown
PGFIO-F-217/formatted read/unit=31/attempt to read past end of file.
File name = /home/yj/g16/scratch/Gau-20141.EOu formatted, sequential access record = 1
In source file runexo.f, at line number 22
/home/yj/g16/l402.exe() [0x182b9c9]
/home/yj/g16/l402.exe() [0x17e7ef0]
/home/yj/g16/l402.exe() [0x17ca42f]
/home/yj/g16/l402.exe() [0x17ca098]
/home/yj/g16/l402.exe() [0x17cfc1e]
/home/yj/g16/l402.exe() [0x17cb3fc]
/home/yj/g16/l402.exe() [0x74c763]
/home/yj/g16/l402.exe() [0x549110]
/home/yj/g16/l402.exe() [0x45e212]
/home/yj/g16/l402.exe() [0x454dc7]
/home/yj/g16/l402.exe() [0x450bf2]
/home/yj/g16/l402.exe() [0x450af4]
/lib/x86_64-linux-gnu/libc.so.6(__libc_start_main+0xe7) [0x14c8de072b97]
/home/yj/g16/l402.exe() [0x4509e9]
Aborted (core dumped)
|
|
发表于 Post on 2019-7-4 18:30:02
收藏 Add to favorites
楼主 Author
发表于 Post on 2019-7-5 12:43:30