CCL: errors on optimization ground and excited states
- From: "asmaa elsayed"
<asmaaphys88^^gmail.com>
- Subject: CCL: errors on optimization ground and excited states
- Date: Sun, 10 May 2015 02:28:37 -0400
Sent to CCL by: "asmaa elsayed" [asmaaphys88^gmail.com]
Dear, all
Can anyone could help me to why I get these problems when optimized some
derivatives of porphyrin compound as ground stat solve and how I can
solve them? The order I used is : #opt b3lyp/6-31+g(d,p) scrf=
(solvent=dichloromethane,smd) scf=xqc
CPHF failed to converge in LinEq1.
Error termination via Lnk1e in /center/local/apl/cx/g09/l508.exe at Sat
Apr 18 01:17:24 2015.
Job cpu time: 27 days 1 hours 26 minutes 53.8 seconds.
File lengths (MBytes): RWF= 16341 Int= 0 D2E= 0 Chk= 218
Scr= 1
Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
rdx 0000000000009fd0, rsp 00007fffcd94af28, rbp 00007fffcd94b4a0
rsi 000000000000000b, rdi 0000000000009fd0, r8 00007f8f464ea700
r9 0000000000000000, r10 00007fffcd94acb0, r11 0000000000000206
r12 0000000000000000, r13 0000000000000000, r14 00007fffcd94b4e8
r15 00000000000003e6
--- traceback not available
or
Restarting incremental Fock formation.
Error on total polarization charges = 0.11234
SCF Done: E(RB3LYP) = -4464.26909499 A.U. after 30 cycles
NFock= 30 Conv=0.58D-08 -V/T= 2.0067
SMD-CDS (non-electrostatic) energy (kcal/mol) = -20.28
(included in total energy above)
QCSCF skips out because SCF is already converged.
D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F
I1PDM=0.
Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0
NMat=1 NMatS=1 NMatT=0.
Error: software termination
rax 0000000000000008, rbx 0000000000000004, rcx 0000000000000000
rdx 00007f9134711f18, rsp 00007fffbcc46af0, rbp 00007fffbcc47020
rsi 00007f91346f8c98, rdi 00007f9134748bf8, r8 0000000000000188
r9 00000000000001a3, r10 00007f91345f2450, r11 0000000000000017
rax fffffffffffffffc, rbx 0000000000000001, rcx ffffffffffffffff
r15 00007f91346f8c98
rdx 0000000000000000, rsp 00007fff7bbcee00, rbp 00007fff7bbceed0
rsi 00007fff7bbcef9c, rdi 000000000000a18b, r8 0000003a3138fc00
r9 0000000000000002, r10 0000000000000000, r11 0000000000000246
r12 00007fff7bbcef9c, r13 0000000000000052, r14 0000000000000000
r15 00007fff7bbd5840
--- traceback not available
Also on optimized excited states with this order [#opt b3lyp/6-31+g(d,p)
td=(nstates=10,singlet,root=1) SCRF=(solvent=Di chloromethane,smd)
gfinput gfprint] , I found this error
Convergence criterion not met.
Error on total polarization charges = 0.08460
SCF Done: E(RB3LYP) = -4050.22461807 A.U. after 129 cycles
NFock=128 Conv=0.35D-06 -V/T= 2.0062
SMD-CDS (non-electrostatic) energy (kcal/mol) = -15.81
(included in total energy above)
Convergence failure -- run terminated.
Error termination via Lnk1e in /center/local/apl/cx/g09/l502.exe at Sun
Apr 19 00:31:13 2015.
Job cpu time: 1 days 22 hours 9 minutes 24.9 seconds.
File lengths (MBytes): RWF= 1579 Int= 0 D2E= 0 Chk= 24
Scr= 1
Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
rdx 0000000000007905, rsp 00007fff780c2318, rbp 00007fff780c2890
rsi 000000000000000b, rdi 0000000000007905, r8 00007f4dd55ed700
r9 0000000000000000, r10 00007fff780c20a0, r11 0000000000000206
r12 0000000000000000, r13 0000000000000000, r14 00007fff780c28d8
r15 00000000000003e6
--- traceback not available