CCL:G: CMO-NCS analysis failed in NBO
- From: "Shanti Gopal Patra"
<patrashantigopal^-^gmail.com>
- Subject: CCL:G: CMO-NCS analysis failed in NBO
- Date: Tue, 23 Aug 2022 15:08:29 -0400
Sent to CCL by: "Shanti Gopal Patra" [patrashantigopal[a]gmail.com]
Dear Users,
I am performing a CMO-NCS analysis for an open shell species. However, the
calculation failed. Here is the output message:
Running external command "gaunbo6 R"
input file "./Gau-332662.EIn"
output file "./Gau-332662.EOu"
message file "./Gau-332662.EMs"
fchk file "./Gau-332662.EFC"
mat. el file "./Gau-332662.EUF"
Writing WrtUnf unformatted file "./Gau-332662.EUF"
Gaussian matrix elements Version 2
NLab=11 Len12L=8 Len4L=8
Write SHELL TO ATOM MAP from file 0 offset 0
length 50 to matrix element file.
Write SHELL TYPES from file 0 offset 0
length 50 to matrix element file.
Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0
length 50 to matrix element file.
Write PRIMITIVE EXPONENTS from file 0 offset 0
length 102 to matrix element file.
Write CONTRACTION COEFFICIENTS from file 0 offset 0
length 102 to matrix element file.
Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0
length 102 to matrix element file.
Write COORDINATES OF EACH SHELL from file 0 offset 0
length 150 to matrix element file.
Write BONDS PER ATOM from file 0 offset 0
length 10 to matrix element file.
Write BONDED ATOMS from file 0 offset 0
length 32 to matrix element file.
Write BOND TYPES from file 0 offset 0
length 32 to matrix element file.
Write GAUSSIAN SCALARS from file 501 offset 0
to matrix element file.
Write INTEGER ISO from file 0 offset 0
length 10 to matrix element file.
Write INTEGER SPIN from file 0 offset 0
length 10 to matrix element file.
Write REAL ZEFFECTIVE from file 0 offset 0
length 10 to matrix element file.
Write REAL QUADRUPOLEMOMENT from file 0 offset 0
length 10 to matrix element file.
Write REAL GFACTOR from file 0 offset 0
length 10 to matrix element file.
Write REAL ZNUCLEAR from file 0 offset 0
length 10 to matrix element file.
Write MULLIKEN CHARGES from file 0 offset 0
length 10 to matrix element file.
Write NUCLEAR GRADIENT from file 10584 offset 0
length 30 to matrix element file.
Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist.
Write ELECTRIC DIPOLE MOMENT from file 0 offset 0
length 3 to matrix element file.
Write NON-ADIABATIC COUPLING from file 10810 offset 0
length 30 to matrix element file.
Write OVERLAP from file 10514 offset 0
length 6786 to matrix element file.
Write CORE HAMILTONIAN ALPHA from file 10515 offset 0
length 6786 to matrix element file.
Write CORE HAMILTONIAN BETA from file 10515 offset 6786
length 6786 to matrix element file.
Write KINETIC ENERGY from file 10516 offset 0
length 6786 to matrix element file.
Write ORTHOGONAL BASIS from file 10685 offset 0
length 13456 to matrix element file.
Write DIPOLE INTEGRALS from file 10518 offset 0
length 20358 to matrix element file.
Write DIP VEL INTEGRALS from file 10572 offset 0
length 20358 to matrix element file.
Write R X DEL INTEGRALS from file 10572 offset 20358
length 20358 to matrix element file.
Write ALPHA ORBITAL ENERGIES from file 0 offset 0
length 116 to matrix element file.
Write BETA ORBITAL ENERGIES from file 0 offset 0
length 116 to matrix element file.
Write ALPHA MO COEFFICIENTS from file 10524 offset 0
length 13456 to matrix element file.
Write BETA MO COEFFICIENTS from file 10526 offset 0
length 13456 to matrix element file.
Write ALPHA DENSITY MATRIX from file 0 offset 0
length 6786 to matrix element file.
Write BETA DENSITY MATRIX from file 0 offset 0
length 6786 to matrix element file.
Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0
length 6786 to matrix element file.
Write BETA SCF DENSITY MATRIX from file 10530 offset 0
length 6786 to matrix element file.
Write ALPHA FOCK MATRIX from file 10536 offset 0
length 6786 to matrix element file.
Write BETA FOCK MATRIX from file 10538 offset 0
length 6786 to matrix element file.
Write ALPHA DENSITY DERIVATIVES from
file 10592 offset 0 length 20358 to matrix element
file.
Write BETA DENSITY DERIVATIVES from
file 10592 offset 20358 length 20358 to matrix element
file.
Write ALPHA MO DERIVATIVES from file 0 offset 0
length 8700 to matrix element file.
Write BETA MO DERIVATIVES from file 0 offset 0
length 8352 to matrix element file.
Write ALPHA SCF DENSITY from file 0 offset 0
length 6786 to matrix element file.
Write BETA SCF DENSITY from file 0 offset 0
length 6786 to matrix element file.
Write TRANS MO COEFFICIENTS from file 10548 offset 0
length 26912 to matrix element file.
Compute GIAO d2H/dBdm
ShPair: Thresh= 1.00D-12 NBox= 0 BxSize= 0.00D+00 RnKept= 7.64D+00
NSMCal= 1275 NSMKep= 1261
Compute GIAO d2H/dBdm, IAt= 1 NDo= 4
Compute GIAO d2H/dBdm, IAt= 5 NDo= 4
Compute GIAO d2H/dBdm, IAt= 9 NDo= 2
Write GIAO D2H/DBDM from file 19999 offset 0
length 610740 to matrix element file.
Compute GIAO L/R3
Compute GIAO L/R3, IAt= 1 NDo= 4
Compute GIAO L/R3, IAt= 5 NDo= 4
Compute GIAO L/R3, IAt= 9 NDo= 2
Write GIAO L/R3 from file 19999 offset 0
length 203580 to matrix element file.
No 2e integrals to process.
Perform NBO analysis...executing G16NBO...
RDMAT: logic error at MO DER 2
Opening RunExU unformatted file "./Gau-332662.EUF"
Read unf file ./Gau-332662.EUF:
Label Gaussian matrix elements
IVers= 2 NLab=11 Version=EM64L-G16RevB.01
Title opt
NAtoms= 10 NBasis= 116 NBsUse= 116 ICharg= 0 Multip= 2 NE=
49 Len12L=8 Len4L=8 IOpCl= 1 ICGU=112
SHELL TO ATOM MAP NI= 1 NR= 0 NTot= 50 LenBuf= 4000
NRI=1 N= 50
SHELL TYPES NI= 1 NR= 0 NTot= 50 LenBuf= 4000
NRI=1 N= 50
NUMBER OF PRIMITIVES PER SHELL NI= 1 NR= 0 NTot= 50 LenBuf= 4000
NRI=1 N= 50
PRIMITIVE EXPONENTS NI= 0 NR= 1 NTot= 102 LenBuf= 4000
NRI=1 N= 102
CONTRACTION COEFFICIENTS NI= 0 NR= 1 NTot= 102 LenBuf= 4000
NRI=1 N= 102
P(S=P) CONTRACTION COEFFICIENTS NI= 0 NR= 1 NTot= 102 LenBuf= 4000
NRI=1 N= 102
COORDINATES OF EACH SHELL NI= 0 NR= 1 NTot= 150 LenBuf= 4000
NRI=1 N= 150
BONDS PER ATOM NI= 1 NR= 0 NTot= 10 LenBuf= 4000
NRI=1 N= 10
BONDED ATOMS NI= 1 NR= 0 NTot= 32 LenBuf= 4000
NRI=1 N= 32
BOND TYPES NI= 0 NR= 1 NTot= 32 LenBuf= 4000
NRI=1 N= 32
GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 12 LenBuf= 2000
NRI=1 N= 1000
INTEGER ISO NI= 1 NR= 0 NTot= 10 LenBuf= 4000
NRI=1 N= 10
INTEGER SPIN NI= 1 NR= 0 NTot= 10 LenBuf= 4000
NRI=1 N= 10
REAL ZEFFECTIVE NI= 0 NR= 1 NTot= 10 LenBuf= 4000
NRI=1 N= 10
REAL QUADRUPOLEMOMENT NI= 0 NR= 1 NTot= 10 LenBuf= 4000
NRI=1 N= 10
REAL GFACTOR NI= 0 NR= 1 NTot= 10 LenBuf= 4000
NRI=1 N= 10
REAL ZNUCLEAR NI= 0 NR= 1 NTot= 10 LenBuf= 4000
NRI=1 N= 10
MULLIKEN CHARGES NI= 0 NR= 1 NTot= 10 LenBuf= 4000
NRI=1 N= 10
NUCLEAR GRADIENT NI= 0 NR= 1 NTot= 30 LenBuf= 4000
NRI=1 N= 3 10
Store file 10584 Len= 30.
ELECTRIC DIPOLE MOMENT NI= 0 NR= 1 NTot= 3 LenBuf= 4000
NRI=1 N= 3
NON-ADIABATIC COUPLING NI= 0 NR= 1 NTot= 30 LenBuf= 4000
NRI=1 N= 3 10
Store file 10810 Len= 30.
OVERLAP NI= 0 NR= 1 NTot= 6786 LenBuf= 4000
NRI=1 N= -116 116
Store file 10514 Len= 6786.
CORE HAMILTONIAN ALPHA NI= 0 NR= 1 NTot= 6786 LenBuf= 4000
NRI=1 N= -116 116
CORE HAMILTONIAN BETA NI= 0 NR= 1 NTot= 6786 LenBuf= 4000
NRI=1 N= -116 116
KINETIC ENERGY NI= 0 NR= 1 NTot= 6786 LenBuf= 4000
NRI=1 N= -116 116
ORTHOGONAL BASIS NI= 0 NR= 1 NTot= 13456 LenBuf= 4000
NRI=1 N= 116 116
Store file 10685 Len= 13456.
DIPOLE INTEGRALS NI= 0 NR= 1 NTot= 20358 LenBuf= 4000
NRI=1 N= -116 116 3
Store file 10518 Len= 20358.
DIP VEL INTEGRALS NI= 0 NR= 1 NTot= 20358 LenBuf= 4000
NRI=1 N= -116 116 3
R X DEL INTEGRALS NI= 0 NR= 1 NTot= 20358 LenBuf= 4000
NRI=1 N= -116 116 3
ALPHA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 116 LenBuf= 4000
NRI=1 N= 116
BETA ORBITAL ENERGIES NI= 0 NR= 1 NTot= 116 LenBuf= 4000
NRI=1 N= 116
ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 13456 LenBuf= 4000
NRI=1 N= 116 116
Store file 10524 Len= 13456.
BETA MO COEFFICIENTS NI= 0 NR= 1 NTot= 13456 LenBuf= 4000
NRI=1 N= 116 116
Store file 10526 Len= 13456.
ALPHA DENSITY MATRIX NI= 0 NR= 1 NTot= 6786 LenBuf= 4000
NRI=1 N= -116 116
Store file 10528 Len= 6786.
BETA DENSITY MATRIX NI= 0 NR= 1 NTot= 6786 LenBuf= 4000
NRI=1 N= -116 116
Store file 10530 Len= 6786.
ALPHA SCF DENSITY MATRIX NI= 0 NR= 1 NTot= 6786 LenBuf= 4000
NRI=1 N= -116 116
BETA SCF DENSITY MATRIX NI= 0 NR= 1 NTot= 6786 LenBuf= 4000
NRI=1 N= -116 116
ALPHA FOCK MATRIX NI= 0 NR= 1 NTot= 6786 LenBuf= 4000
NRI=1 N= -116 116
Store file 10536 Len= 6786.
BETA FOCK MATRIX NI= 0 NR= 1 NTot= 6786 LenBuf= 4000
NRI=1 N= -116 116
Store file 10538 Len= 6786.
ALPHA DENSITY DERIVATIVES NI= 0 NR= 1 NTot= 20358 LenBuf= 4000
NRI=1 N= -116 116 3
BETA DENSITY DERIVATIVES NI= 0 NR= 1 NTot= 20358 LenBuf= 4000
NRI=1 N= -116 116 3
ALPHA MO DERIVATIVES NI= 0 NR= 1 NTot= 8700 LenBuf= 4000
NRI=1 N= 116 25 3
BETA MO DERIVATIVES NI= 0 NR= 1 NTot= 8352 LenBuf= 4000
NRI=1 N= 116 24 3
ALPHA SCF DENSITY NI= 0 NR= 1 NTot= 6786 LenBuf= 4000
NRI=1 N= -116 116
Store density 0 spin 1.
BETA SCF DENSITY NI= 0 NR= 1 NTot= 6786 LenBuf= 4000
NRI=1 N= -116 116
Store density 0 spin 2.
TRANS MO COEFFICIENTS NI= 0 NR= 1 NTot= 26912 LenBuf= 4000
NRI=1 N= 116 116 2
Store file 10548 Len= 26912.
GIAO D2H/DBDM NI= 0 NR= 1 NTot= 610740 LenBuf= 4000
NRI=1 N= -116 116 3 3 10
GIAO L/R3 NI= 0 NR= 1 NTot= 203580 LenBuf= 4000
NRI=1 N= -116 116 3 10
INTEGER PARAMETERS NI= 2 NR= 0 NTot= 1 LenBuf= 1
NRI=1 N= 1
REAL PARAMETERS NI= 1 NR= 1 NTot= 2 LenBuf= 2
NRI=1 N= 40
External program failed.
Error termination via Lnk1e in /home/apps/g16/l612.exe at Tue Aug 23
19:43:39 2022.
Job cpu time: 0 days 0 hours 1 minutes 38.7 seconds.
Elapsed time: 0 days 0 hours 0 minutes 12.6 seconds.
File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 1 Scr=
1
Please help me.
Sincerely yours,
Shanti