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B2PLYP

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This commit is contained in:
EnzoMonino 2021-03-03 08:36:07 +01:00
parent e024ba8890
commit 04b4fd9a3b
13 changed files with 684 additions and 365 deletions
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3
SF-TDDFT/B2PLYP/6-31+G_d/CBD_sf_td_B2PLYP_6_31G_d.inp
View File

@ -28,4 +28,7 @@ CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
MEM_TOTAL = 6000
MEM_STATIC = 2000
AO2MO_DISK = 1000
$end

308
SF-TDDFT/B2PLYP/6-31+G_d/CBD_sf_td_B2PLYP_6_31G_d.log
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@ -1,7 +1,7 @@
Running Job 1 of 1 CBD_sf_td_B2PLYP_6_31G_d.inp
qchem CBD_sf_td_B2PLYP_6_31G_d.inp_40427.0 /mnt/beegfs/tmpdir/qchem40427/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_6_31G_d.inp_40427.0 /mnt/beegfs/tmpdir/qchem40427/
qchem CBD_sf_td_B2PLYP_6_31G_d.inp_47298.0 /mnt/beegfs/tmpdir/qchem47298/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_6_31G_d.inp_47298.0 /mnt/beegfs/tmpdir/qchem47298/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem CBD_sf_td_B2PLYP_6_31G_d.inp_40427.0 /mnt/beegfs/tmpdir/qchem40427/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Tue Mar 2 16:28:05 2021
Q-Chem begins on Wed Mar 3 08:26:49 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem40427//
Scratch files written to /mnt/beegfs/tmpdir/qchem47298//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -121,6 +121,9 @@ CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
MEM_TOTAL = 6000
MEM_STATIC = 2000
AO2MO_DISK = 1000
$end
--------------------------------------------------------------
----------------------------------------------------------------
@ -148,9 +151,9 @@ $end
Requested basis set is 6-31+G(d)
There are 28 shells and 80 basis functions
Total QAlloc Memory Limit 5000 MB
Mega-Array Size 188 MB
MEM_STATIC part 192 MB
Total QAlloc Memory Limit 6000 MB
Mega-Array Size 1956 MB
MEM_STATIC part 2000 MB
Distance Matrix (Angstroms)
C ( 1) C ( 2) C ( 3) C ( 4) H ( 5) H ( 6)
@ -196,19 +199,19 @@ $end
2 -154.2644890159 2.55e-03
3 -154.2829903729 1.58e-03
4 -154.2917706304 3.05e-04
5 -154.2921521364 3.53e-05
6 -154.2921623474 1.37e-05
7 -154.2921642743 2.99e-06
5 -154.2921521362 3.53e-05
6 -154.2921623471 1.37e-05
7 -154.2921642741 2.99e-06
8 -154.2921643676 4.64e-07
9 -154.2921643696 9.52e-08
10 -154.2921643700 1.82e-08
11 -154.2921643696 2.70e-09
12 -154.2921643698 3.10e-10 Convergence criterion met
9 -154.2921643699 9.52e-08
10 -154.2921643698 1.82e-08
11 -154.2921643699 2.70e-09
12 -154.2921643697 3.10e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 4.14s wall 4.00s
<S^2> = 2.008564739
SCF energy in the final basis set = -154.2921643698
Total energy in the final basis set = -154.2921643698
SCF energy in the final basis set = -154.2921643697
Total energy in the final basis set = -154.2921643697
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
@ -235,26 +238,26 @@ $end
Excited state 1: excitation energy (eV) = -0.9319
Total energy for state 1: -154.32640924 au
<S**2> : 0.0307
S( 1) --> S( 2) amplitude = 0.1569 alpha
S( 1) --> S( 2) amplitude = -0.1569 alpha
S( 2) --> S( 1) amplitude = 0.9704 alpha
Excited state 2: excitation energy (eV) = 0.6056
Total energy for state 2: -154.26990847 au
<S**2> : 2.0173
S( 1) --> S( 1) amplitude = 0.6749 alpha
S( 1) --> S( 1) amplitude = -0.6749 alpha
S( 2) --> S( 2) amplitude = 0.7008 alpha
S( 2) --> V( 12) amplitude = 0.1934 alpha
S( 2) --> V( 12) amplitude = -0.1934 alpha
Excited state 3: excitation energy (eV) = 1.8951
Total energy for state 3: -154.22252250 au
<S**2> : 0.0247
S( 1) --> S( 1) amplitude = 0.7205 alpha
S( 2) --> S( 2) amplitude = -0.6771 alpha
S( 2) --> S( 2) amplitude = 0.6771 alpha
Excited state 4: excitation energy (eV) = 3.5301
Total energy for state 4: -154.16243623 au
<S**2> : 0.0441
S( 1) --> S( 2) amplitude = 0.9462 alpha
S( 1) --> S( 2) amplitude = -0.9462 alpha
S( 1) --> V( 12) amplitude = 0.2327 alpha
S( 2) --> S( 1) amplitude = -0.1873 alpha
@ -284,10 +287,263 @@ $end
---------------------------------------------------
Setting up for CIS(D)
SETman timing summary (seconds)
CPU time 3.27s
CPU time 3.32s
System time 0.00s
Wall time 3.94s
Wall time 4.38s
Algorithm is semi-direct
Memory given = 190 MB Disk given = -1 MB
not enough memory
not enough disk
Memory given = 1998 MB Disk given = 1000 MB
MP2 correlation energy = -0.6114263744 au
Total ground state energy = -154.9035907441 au
---------------------------------------------------
CIS(D) Excitation Energies
---------------------------------------------------
CIS(D) excitation energy for state 1 = -1.2805 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
0.0000 -1.2805 -1.2805 -1.2805 -1.2805 -1.2805 -1.2805 -1.2805
0.0000 4.1136 3.2266 2.6960 2.2780 4.3996 4.7253 16.0784
by state number 2 -1.2805
by state number 3 -1.2805
by state number 4 -1.2805
by state number 5 -1.2805
by state number 6 -1.2805
by state number 7 -1.2805
by state number 8 -1.2805
CIS(D) excitation energy for state 2 = 4.1063 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.01 0.00 0.00 0.02 0.00 0.27 0.00 0.00
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.3490 0.0000 3.1835 2.6561 2.1684 4.1062 4.1063 4.1063
4.1063 0.0000 4.1063 4.1063 4.1063 4.3511 4.7249 16.0672
by state number 1 4.1063
by state number 3 4.1063
by state number 4 4.1063
by state number 5 4.1063
by state number 6 4.1062
by state number 7 4.1063
by state number 8 4.1063
CIS(D) excitation energy for state 3 = 3.1456 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.00 0.34 0.06 0.01 0.01 0.01
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.4103 3.1456 0.0000 2.6213 2.0702 3.1456 3.1456 3.1456
3.1456 4.1000 0.0000 3.1457 3.1456 4.3083 4.7246 16.0575
by state number 1 3.1456
by state number 2 3.1456
by state number 4 3.1457
by state number 5 3.1456
by state number 6 3.1456
by state number 7 3.1456
by state number 8 3.1456
CIS(D) excitation energy for state 4 = 2.5758 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.09 0.28 0.00 5.57 0.41 0.07 0.00
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.4939 2.5758 2.5757 0.0000 1.9109 2.5754 2.5758 2.5758
2.5758 4.0920 3.0952 0.0000 2.6014 4.2516 4.7241 16.0451
by state number 1 2.5758
by state number 2 2.5758
by state number 3 2.5757
by state number 5 2.6014
by state number 6 2.5754
by state number 7 2.5758
by state number 8 2.5758
CIS(D) excitation energy for state 5 = 1.8908 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.01 0.00 0.23 5.33 0.00 0.12 0.01 0.02
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.5225 1.8908 1.8908 1.8659 0.0000 1.8907 1.8908 1.8908
1.8908 4.0894 3.0782 2.5855 0.0000 4.2321 4.7239 16.0410
by state number 1 1.8908
by state number 2 1.8908
by state number 3 1.8908
by state number 4 1.8659
by state number 6 1.8907
by state number 7 1.8908
by state number 8 1.8908
CIS(D) excitation energy for state 6 = 4.2310 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.02 0.60 0.02 0.42 0.12 0.00 0.10 0.01
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.5240 4.0892 3.0773 2.5595 1.8883 0.0000 4.2310 4.2310
4.2310 4.2310 4.2310 4.2314 4.2310 0.0000 4.7239 16.0408
by state number 1 4.2310
by state number 2 4.2310
by state number 3 4.2310
by state number 4 4.2314
by state number 5 4.2310
by state number 7 4.2310
by state number 8 4.2310
CIS(D) excitation energy for state 7 = 4.7238 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.01 0.08 0.01 0.13 0.00 0.03
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.5353 4.0883 3.0706 2.5539 1.8703 4.2234 0.0000 4.7238
4.7238 4.7238 4.7238 4.7239 4.7238 4.7238 0.0000 16.0392
by state number 1 4.7238
by state number 2 4.7238
by state number 3 4.7238
by state number 4 4.7239
by state number 5 4.7238
by state number 6 4.7238
by state number 8 4.7238
CIS(D) excitation energy for state 8 = 16.0369 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.01 0.00 0.02 0.01 0.03 0.00
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.5522 4.0868 3.0607 2.5451 1.8434 4.2122 4.7237 0.0000
16.0369 16.0369 16.0369 16.0369 16.0369 16.0369 16.0369 0.0000
by state number 1 16.0369
by state number 2 16.0369
by state number 3 16.0369
by state number 4 16.0369
by state number 5 16.0369
by state number 6 16.0369
by state number 7 16.0369
---------------------------------------------------
------------------------------------------------------------------------------
CIS(D) : Timing summary (seconds)
------------------------------------------------------------------------------
job step cpu (% of tot) sys (% of tot) wall (% of tot)
------------------------------------------------------------------------------
------------------------------------------------------------------------------
Grand Totals 0.1739E+02 0.1730E-03 0.3333E+02
------------------------------------------------------------------------------
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.647 -10.647 -10.646 -10.646 -1.015 -0.800 -0.719 -0.608
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.604 -0.475 -0.465 -0.464 -0.386 -0.277 -0.189
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.048 0.049 0.053 0.072 0.082 0.090 0.103 0.121
4 B3u 5 Ag 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 7 Ag
0.122 0.126 0.131 0.139 0.187 0.191 0.203 0.206
2 B2g 5 B3u 2 B3g 5 B2u 2 Au 4 B1g 6 B3u 6 B2u
0.226 0.239 0.264 0.305 0.316 0.334 0.403 0.405
7 B3u 5 B1g 8 Ag 6 B1g 7 B2u 8 B3u 8 B2u 7 B1g
0.655 0.664 0.755 0.755 0.764 0.772 0.788 0.828
9 Ag 8 B1g 9 B3u 3 B1u 3 B2g 10 Ag 3 B3g 3 Au
0.858 0.916 0.938 0.948 1.008 1.027 1.098 1.113
9 B2u 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u 11 B3u 12 Ag
1.157 1.281 1.321 1.379 1.379 1.451 1.602 1.669
11 B2u 12 B3u 11 B1g 4 B1u 12 B2u 5 B1u 4 B2g 4 B3g
1.725 1.732 1.848 2.010 2.132 2.134 2.194 2.371
13 Ag 12 B1g 14 Ag 13 B2u 5 B2g 13 B3u 15 Ag 4 Au
2.422 2.510 2.559 2.610 2.688 2.775 2.869 3.082
5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g 15 B2u 14 B1g
3.174
15 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.638 -10.638 -10.637 -10.637 -0.982 -0.763 -0.687 -0.595
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.589 -0.466 -0.451 -0.377 -0.348
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
-0.045 0.018 0.049 0.049 0.053 0.072 0.096 0.102
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.125 0.127 0.129 0.135 0.139 0.156 0.190 0.207
7 Ag 5 B3u 1 Au 2 B2g 5 B2u 2 B3g 4 B1g 6 B3u
0.211 0.243 0.245 0.255 0.267 0.318 0.331 0.337
6 B2u 5 B1g 7 B3u 2 Au 8 Ag 6 B1g 7 B2u 8 B3u
0.410 0.414 0.661 0.690 0.762 0.776 0.797 0.807
8 B2u 7 B1g 9 Ag 8 B1g 9 B3u 10 Ag 3 B1u 3 B2g
0.838 0.870 0.874 0.929 0.945 0.960 1.017 1.035
3 B3g 9 B2u 3 Au 11 Ag 9 B1g 10 B3u 10 B1g 10 B2u
1.109 1.119 1.172 1.293 1.328 1.389 1.421 1.502
11 B3u 12 Ag 11 B2u 12 B3u 11 B1g 12 B2u 4 B1u 5 B1u
1.649 1.711 1.735 1.748 1.863 2.043 2.152 2.173
4 B2g 4 B3g 13 Ag 12 B1g 14 Ag 13 B2u 13 B3u 5 B2g
2.228 2.412 2.462 2.527 2.598 2.618 2.708 2.811
15 Ag 4 Au 5 B3g 14 B3u 5 Au 14 B2u 15 B3u 13 B1g
2.886 3.089 3.182
15 B2u 14 B1g 15 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C -0.211271 0.536063
2 C -0.211271 0.536063
3 C -0.211271 0.536063
4 C -0.211271 0.536063
5 H 0.211271 -0.036063
6 H 0.211271 -0.036063
7 H 0.211271 -0.036063
8 H 0.211271 -0.036063
--------------------------------------------------------
Sum of atomic charges = 0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
-0.0000
Dipole Moment (Debye)
X 0.0000 Y -0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -20.9087 XY -0.0000 YY -22.8474
XZ -0.0000 YZ 0.0000 ZZ -27.8741
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY -0.0000 XYY 0.0000
YYY -0.0000 XXZ 0.0000 XYZ 0.0000
YYZ 0.0000 XZZ -0.0000 YZZ 0.0000
ZZZ -0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -135.9233 XXXY -0.0000 XXYY -33.8019
XYYY 0.0000 YYYY -118.9999 XXXZ -0.0000
XXYZ -0.0000 XYYZ -0.0000 YYYZ -0.0000
XXZZ -33.7223 XYZZ -0.0000 YYZZ -31.4128
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -38.6557
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\6-31+G*\44(3)\emonino\WedMar308:27:312021WedMar308:27:312021\0\\#,ProcedureUnspecified,6-31+G*,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@
Total job time: 42.29s(wall), 24.96s(cpu)
Wed Mar 3 08:27:31 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

50
SF-TDDFT/B2PLYP/6-31+G_d/slurm-1155010.out
View File

@ -1,50 +0,0 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/SF-TDDFT/B2PLYP/6-31+G_d
input file: CBD_sf_td_B2PLYP_6_31G_d.inp
output file: CBD_sf_td_B2PLYP_6_31G_d.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem40427
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem40427
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem40427
workdir0: /mnt/beegfs/tmpdir/qchem40427
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40427/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
/share/apps/common/q-chem/5.2.1/bin/qchem : ligne 124 : 40437 Exception en point flottant ${QCPROG_S} ${inp} ${scr}
remove work dirs /mnt/beegfs/tmpdir/qchem40427.0 -- /mnt/beegfs/tmpdir/qchem40427.-1
rm -rf /mnt/beegfs/tmpdir/qchem40427

1
SF-TDDFT/B2PLYP/AVDZ/CBD_sf_td_B2PLYP_avdz.inp
View File

@ -27,4 +27,5 @@ CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
AO2MO_DISK = 1000
$end

298
SF-TDDFT/B2PLYP/AVDZ/CBD_sf_td_B2PLYP_avdz.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 CBD_sf_td_B2PLYP_avdz.inp
qchem CBD_sf_td_B2PLYP_avdz.inp_40855.0 /mnt/beegfs/tmpdir/qchem40855/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avdz.inp_40855.0 /mnt/beegfs/tmpdir/qchem40855/
qchem CBD_sf_td_B2PLYP_avdz.inp_47730.0 /mnt/beegfs/tmpdir/qchem47730/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avdz.inp_47730.0 /mnt/beegfs/tmpdir/qchem47730/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem CBD_sf_td_B2PLYP_avdz.inp_40855.0 /mnt/beegfs/tmpdir/qchem40855/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Tue Mar 2 16:28:16 2021
Q-Chem begins on Wed Mar 3 08:28:49 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem40855//
Scratch files written to /mnt/beegfs/tmpdir/qchem47730//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -120,6 +120,7 @@ CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
AO2MO_DISK = 1000
$end
--------------------------------------------------------------
----------------------------------------------------------------
@ -199,7 +200,7 @@ $end
11 -154.3051186228 1.74e-09
12 -154.3051186245 3.27e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 10.79s wall 11.00s
SCF time: CPU 10.83s wall 11.00s
<S^2> = 2.009100425
SCF energy in the final basis set = -154.3051186245
Total energy in the final basis set = -154.3051186245
@ -278,10 +279,287 @@ $end
---------------------------------------------------
Setting up for CIS(D)
SETman timing summary (seconds)
CPU time 20.90s
CPU time 20.99s
System time 0.00s
Wall time 22.04s
Wall time 22.44s
Algorithm is semi-direct
Memory given = 190 MB Disk given = -1 MB
not enough memory
not enough disk
Memory given = 190 MB Disk given = 1000 MB
MP2 correlation energy = -0.6580546349 au
Total ground state energy = -154.9631732594 au
---------------------------------------------------
CIS(D) Excitation Energies
---------------------------------------------------
CIS(D) excitation energy for state 1 = -1.1303 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
0.0000 -1.1303 -1.1303 -1.1303 -1.1303 -1.1303 -1.1303 -1.1303
0.0000 3.9170 3.9837 1.5986 2.7527 4.4502 4.7193 6.1776
by state number 2 -1.1303
by state number 3 -1.1303
by state number 4 -1.1303
by state number 5 -1.1303
by state number 6 -1.1303
by state number 7 -1.1303
by state number 8 -1.1303
CIS(D) excitation energy for state 2 = 3.9073 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 10.91 0.02 0.00 0.00 0.13 0.01
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.2138 0.0000 3.8945 1.4790 2.6630 3.9073 3.9073 3.9073
3.9073 0.0000 3.9879 3.9073 3.9073 4.3925 4.6910 6.1761
by state number 1 3.9073
by state number 3 3.8945
by state number 4 3.9073
by state number 5 3.9073
by state number 6 3.9073
by state number 7 3.9073
by state number 8 3.9073
CIS(D) excitation energy for state 3 = 3.9681 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 10.72 0.00 0.01 0.01 0.08 0.00 0.01
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.2876 3.8865 0.0000 1.3735 2.5847 3.9681 3.9681 3.9681
3.9681 3.9808 0.0000 3.9681 3.9681 4.3429 4.6667 6.1747
by state number 1 3.9681
by state number 2 3.9808
by state number 4 3.9681
by state number 5 3.9681
by state number 6 3.9681
by state number 7 3.9681
by state number 8 3.9681
CIS(D) excitation energy for state 4 = 1.2218 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.01 0.02 0.01 0.00 0.09 0.08 0.00 0.10
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.3939 1.2218 1.2218 0.0000 1.2218 1.2218 1.2218 1.2218
1.2218 3.8884 3.9586 0.0000 2.4736 4.2736 4.6329 6.1728
by state number 1 1.2218
by state number 2 1.2218
by state number 3 1.2218
by state number 5 1.2218
by state number 6 1.2218
by state number 7 1.2218
by state number 8 1.2218
CIS(D) excitation energy for state 5 = 2.4700 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.01 0.06 0.00 0.07 0.01 0.07
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.3973 2.4700 2.4700 1.2169 0.0000 2.4700 2.4700 2.4700
2.4700 3.8881 3.9583 2.4700 0.0000 4.2714 4.6318 6.1727
by state number 1 2.4700
by state number 2 2.4700
by state number 3 2.4700
by state number 4 2.4700
by state number 6 2.4700
by state number 7 2.4700
by state number 8 2.4700
CIS(D) excitation energy for state 6 = 4.2577 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.00 0.07 0.08 0.08 0.00 0.04 0.02
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.4187 3.8860 3.9565 1.1864 2.4479 0.0000 4.2577 4.2577
4.2577 4.2577 4.2577 4.2578 4.2578 0.0000 4.6252 6.1723
by state number 1 4.2577
by state number 2 4.2577
by state number 3 4.2577
by state number 4 4.2578
by state number 5 4.2578
by state number 7 4.2577
by state number 8 4.2577
CIS(D) excitation energy for state 7 = 4.6228 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.15 0.00 0.00 0.00 0.04 0.00 0.18
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.4264 3.8853 3.9558 1.1755 2.4400 4.2529 0.0000 4.6227
4.6228 4.6228 4.6228 4.6228 4.6228 4.6228 0.0000 6.1722
by state number 1 4.6228
by state number 2 4.6228
by state number 3 4.6228
by state number 4 4.6228
by state number 5 4.6228
by state number 6 4.6228
by state number 8 4.6227
CIS(D) excitation energy for state 8 = 6.1715 eV
Mixing theta caused by each excited state
1 2 3 4 5 6 7 8
0.00 0.01 0.04 0.09 0.07 0.02 0.20 0.00
Estimated CIS(D) corrected by each excited state
1 2 3 4 5 6 7 8
-1.4596 3.8822 3.9531 1.1281 2.4059 4.2319 4.6126 0.0000
6.1715 6.1715 6.1715 6.1716 6.1715 6.1715 6.1716 0.0000
by state number 1 6.1715
by state number 2 6.1715
by state number 3 6.1715
by state number 4 6.1716
by state number 5 6.1715
by state number 6 6.1715
by state number 7 6.1716
---------------------------------------------------
------------------------------------------------------------------------------
CIS(D) : Timing summary (seconds)
------------------------------------------------------------------------------
job step cpu (% of tot) sys (% of tot) wall (% of tot)
------------------------------------------------------------------------------
------------------------------------------------------------------------------
Grand Totals 0.1935E+03 0.4920E-03 0.2321E+03
------------------------------------------------------------------------------
--------------------------------------------------------------
Orbital Energies (a.u.) and Symmetries
--------------------------------------------------------------
Alpha MOs, Unrestricted
-- Occupied --
-10.650 -10.650 -10.649 -10.649 -1.015 -0.801 -0.719 -0.607
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 2 B1g
-0.603 -0.473 -0.466 -0.465 -0.385 -0.278 -0.190
3 Ag 3 B3u 1 B1u 4 Ag 3 B2u 1 B2g 1 B3g
-- Virtual --
0.017 0.025 0.027 0.044 0.078 0.080 0.093 0.099
5 Ag 4 B3u 4 B2u 3 B1g 1 Au 2 B1u 6 Ag 5 B3u
0.102 0.106 0.110 0.117 0.126 0.136 0.138 0.140
7 Ag 5 B2u 2 B2g 2 B3g 4 B1g 6 B3u 6 B2u 8 Ag
0.165 0.173 0.205 0.208 0.226 0.249 0.285 0.289
2 Au 5 B1g 7 B3u 8 B3u 7 B2u 9 Ag 6 B1g 8 B2u
0.302 0.318 0.340 0.351 0.357 0.360 0.385 0.391
7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u 3 B2g 3 B3g
0.399 0.399 0.436 0.448 0.465 0.508 0.510 0.510
4 B1u 11 Ag 10 B3u 3 Au 12 Ag 10 B2u 11 B3u 9 B1g
0.529 0.537 0.539 0.554 0.561 0.593 0.608 0.609
11 B2u 4 B2g 4 B3g 13 Ag 12 B3u 10 B1g 12 B2u 5 B1u
0.643 0.650 0.671 0.675 0.694 0.740 0.754 0.763
11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g 4 Au 12 B1g
0.774 0.792 0.862 0.882 0.921 0.931 0.944 0.980
5 B3g 5 Au 14 B3u 13 B1g 6 B3g 6 B2g 14 B2u 15 B2u
1.002 1.039 1.055 1.161 1.183 1.222 1.251 1.289
14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag 6 Au 7 B1u
1.342 1.368 1.380 1.439 1.459 1.476 1.509 1.537
8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag 17 B2u 16 B1g
1.561 1.583 1.615 1.651 1.671 1.677 1.698 1.746
7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u 18 B2u 8 B3g
1.767 1.809 1.875 1.962 1.974 2.012 2.037 2.068
7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag 20 B3u 19 B1g
2.078 2.099 2.182 2.206 2.308 2.453 2.524 2.548
8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g 9 Au 21 B3u
2.556 2.560 2.569 2.708 2.822 3.277 3.386 3.452
21 B2u 22 B2u 23 Ag 22 B3u 21 B1g 22 B1g 23 B3u 23 B2u
4.229
23 B1g
Beta MOs, Unrestricted
-- Occupied --
-10.641 -10.641 -10.640 -10.640 -0.983 -0.763 -0.687 -0.594
1 Ag 1 B3u 1 B2u 1 B1g 2 Ag 2 B3u 2 B2u 3 Ag
-0.587 -0.465 -0.451 -0.375 -0.352
2 B1g 3 B3u 4 Ag 3 B2u 1 B1u
-- Virtual --
-0.047 0.016 0.017 0.026 0.027 0.044 0.085 0.092
1 B2g 1 B3g 5 Ag 4 B3u 4 B2u 3 B1g 2 B1u 6 Ag
0.101 0.104 0.107 0.120 0.122 0.129 0.136 0.137
5 B3u 7 Ag 5 B2u 2 B2g 1 Au 4 B1g 6 B3u 2 B3g
0.138 0.141 0.171 0.210 0.219 0.224 0.230 0.251
6 B2u 8 Ag 5 B1g 7 B3u 8 B3u 2 Au 7 B2u 9 Ag
0.294 0.298 0.307 0.325 0.343 0.355 0.357 0.362
6 B1g 8 B2u 7 B1g 3 B1u 9 B3u 8 B1g 10 Ag 9 B2u
0.393 0.398 0.407 0.422 0.442 0.466 0.467 0.513
3 B2g 3 B3g 11 Ag 4 B1u 10 B3u 3 Au 12 Ag 10 B2u
0.513 0.519 0.540 0.554 0.555 0.561 0.570 0.611
11 B3u 9 B1g 11 B2u 4 B2g 13 Ag 4 B3g 12 B3u 10 B1g
0.617 0.620 0.646 0.651 0.675 0.679 0.731 0.760
12 B2u 5 B1u 11 B1g 14 Ag 13 B3u 13 B2u 6 B1u 5 B2g
0.761 0.768 0.792 0.816 0.864 0.890 0.948 0.952
4 Au 12 B1g 5 B3g 5 Au 14 B3u 13 B1g 14 B2u 6 B3g
0.957 0.986 1.016 1.044 1.064 1.164 1.185 1.233
6 B2g 15 B2u 14 B1g 15 B3u 15 Ag 16 Ag 15 B1g 17 Ag
1.272 1.321 1.366 1.373 1.383 1.450 1.473 1.480
6 Au 7 B1u 8 B1u 16 B3u 16 B2u 18 Ag 17 B3u 19 Ag
1.521 1.540 1.587 1.599 1.637 1.657 1.700 1.701
17 B2u 16 B1g 7 B2g 20 Ag 7 B3g 17 B1g 8 B2g 18 B3u
1.721 1.771 1.784 1.811 1.886 1.966 1.979 2.022
18 B2u 8 B3g 7 Au 19 B3u 9 B1u 18 B1g 19 B2u 21 Ag
2.041 2.091 2.113 2.116 2.186 2.226 2.320 2.456
20 B3u 19 B1g 8 Au 9 B2g 20 B2u 9 B3g 22 Ag 20 B1g
2.546 2.553 2.561 2.571 2.572 2.719 2.826 3.289
9 Au 21 B3u 21 B2u 23 Ag 22 B2u 22 B3u 21 B1g 22 B1g
3.401 3.463 4.240
23 B3u 23 B2u 23 B1g
--------------------------------------------------------------
Ground-State Mulliken Net Atomic Charges
Atom Charge (a.u.) Spin (a.u.)
--------------------------------------------------------
1 C 0.368280 0.565740
2 C 0.368280 0.565740
3 C 0.368280 0.565740
4 C 0.368280 0.565740
5 H -0.368280 -0.065740
6 H -0.368280 -0.065740
7 H -0.368280 -0.065740
8 H -0.368280 -0.065740
--------------------------------------------------------
Sum of atomic charges = -0.000000
Sum of spin charges = 2.000000
-----------------------------------------------------------------
Cartesian Multipole Moments
-----------------------------------------------------------------
Charge (ESU x 10^10)
-0.0000
Dipole Moment (Debye)
X 0.0000 Y -0.0000 Z 0.0000
Tot 0.0000
Quadrupole Moments (Debye-Ang)
XX -20.9812 XY 0.0000 YY -22.9017
XZ 0.0000 YZ 0.0000 ZZ -27.6242
Octopole Moments (Debye-Ang^2)
XXX 0.0000 XXY 0.0000 XYY -0.0000
YYY -0.0000 XXZ 0.0000 XYZ -0.0000
YYZ 0.0000 XZZ 0.0000 YZZ -0.0000
ZZZ 0.0000
Hexadecapole Moments (Debye-Ang^3)
XXXX -136.5302 XXXY 0.0000 XXYY -33.2716
XYYY -0.0000 YYYY -119.0931 XXXZ 0.0000
XXYZ 0.0000 XYYZ 0.0000 YYYZ 0.0000
XXZZ -33.0888 XYZZ -0.0000 YYZZ -30.5611
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -36.7054
-----------------------------------------------------------------
Archival summary:
1\1\compute-3-0.local\SP\ProcedureUnspecified\BasisUnspecified\44(3)\emonino\WedMar308:33:152021WedMar308:33:152021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\C\H,1,1.07604\C,1,1.34416,2,135.082\H,3,1.07604,1,135.082,2,-0,0\C,3,1.56497,1,90,2,180,0\H,5,1.07604,3,134.918,1,180,0\C,5,1.34416,3,90,1,-0,0\H,7,1.07604,5,135.082,3,180,0\\\@
Total job time: 265.93s(wall), 225.47s(cpu)
Wed Mar 3 08:33:15 2021
*************************************************************
* *
* Thank you very much for using Q-Chem. Have a nice day. *
* *
*************************************************************

50
SF-TDDFT/B2PLYP/AVDZ/slurm-1155011.out
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@ -1,50 +0,0 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/SF-TDDFT/B2PLYP/AVDZ
input file: CBD_sf_td_B2PLYP_avdz.inp
output file: CBD_sf_td_B2PLYP_avdz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem40855
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem40855
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem40855
workdir0: /mnt/beegfs/tmpdir/qchem40855
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem40855/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
/share/apps/common/q-chem/5.2.1/bin/qchem : ligne 124 : 40865 Exception en point flottant ${QCPROG_S} ${inp} ${scr}
remove work dirs /mnt/beegfs/tmpdir/qchem40855.0 -- /mnt/beegfs/tmpdir/qchem40855.-1
rm -rf /mnt/beegfs/tmpdir/qchem40855

1
SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.inp
View File

@ -27,4 +27,5 @@ CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
AO2MO_DISK = 1000
$end

30
SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.inp_41787.0
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@ -1,30 +0,0 @@
$comment
SF-B2PLYP
$end
$molecule
0 3
C -0.78248546 -0.67208001 0.00000000
C 0.78248546 -0.67208001 0.00000000
C -0.78248546 0.67208001 0.00000000
C 0.78248546 0.67208001 0.00000000
H -1.54227765 -1.43404123 -0.00000000
H 1.54227765 -1.43404123 0.00000000
H -1.54227765 1.43404123 0.00000000
H 1.54227765 1.43404123 -0.00000000
$end
$rem
JOBTYPE = sp
METHOD = B2PLYP
BASIS = aug-cc-pVQZ
SCF_CONVERGENCE = 9
THRESH = 12
MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
$end

103
SF-TDDFT/B2PLYP/AVQZ/CBD_sf_td_B2PLYP_avqz.log
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@ -185,3 +185,106 @@ $end
Exchange: 0.5300 Hartree-Fock + 0.4700 B88
Correlation: 0.7300 LYP
Using SG-1 standard quadrature grid
A unrestricted SCF calculation will be
performed using DIIS
SCF converges when DIIS error is below 1.0e-09
---------------------------------------
Cycle Energy DIIS error
---------------------------------------
1 -155.4330274771 6.80e-03
2 -154.3138118814 5.25e-04
3 -154.3344075462 3.76e-04
4 -154.3526621564 5.52e-05
5 -154.3531118814 6.84e-06
6 -154.3531228187 2.58e-06
7 -154.3531253175 7.01e-07
8 -154.3531255180 1.35e-07
9 -154.3531255244 2.76e-08
10 -154.3531255239 5.02e-09
11 -154.3531255242 7.32e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1056.60s wall 1057.00s
<S^2> = 2.009866462
SCF energy in the final basis set = -154.3531255242
Total energy in the final basis set = -154.3531255242
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 8 0.002573 0.000608
2 0 8 0.000568 0.000127
3 0 8 0.001204 0.001068
4 1 7 0.000158 0.000122
5 4 4 0.000046 0.000024
6 6 2 0.000014 0.000009
7 7 1 0.000005 0.000003
8 8 0 0.000003 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.9069
Total energy for state 1: -154.38645491 au
<S**2> : 0.0319
S( 1) --> V( 1) amplitude = 0.1518 alpha
S( 2) --> S( 1) amplitude = 0.9710 alpha
Excited state 2: excitation energy (eV) = 0.6174
Total energy for state 2: -154.33043507 au
<S**2> : 2.0201
S( 1) --> S( 1) amplitude = 0.6727 alpha
S( 2) --> V( 1) amplitude = 0.6916 alpha
S( 2) --> V( 11) amplitude = -0.2114 alpha
Excited state 3: excitation energy (eV) = 1.8694
Total energy for state 3: -154.28442456 au
<S**2> : 0.0285
S( 1) --> S( 1) amplitude = 0.7222 alpha
S( 2) --> V( 1) amplitude = -0.6653 alpha
S( 2) --> V( 11) amplitude = 0.1519 alpha
Excited state 4: excitation energy (eV) = 3.5416
Total energy for state 4: -154.22297509 au
<S**2> : 0.0458
S( 1) --> V( 1) amplitude = 0.9320 alpha
S( 1) --> V( 11) amplitude = -0.2636 alpha
S( 2) --> S( 1) amplitude = -0.1849 alpha
Excited state 5: excitation energy (eV) = 3.5503
Total energy for state 5: -154.22265579 au
<S**2> : 1.0114
S( 2) --> S( 2) amplitude = 0.9597 alpha
S( 2) --> V( 12) amplitude = 0.2515 alpha
Excited state 6: excitation energy (eV) = 3.8698
Total energy for state 6: -154.21091440 au
<S**2> : 1.0118
S( 2) --> V( 2) amplitude = 0.9059 alpha
S( 2) --> V( 8) amplitude = -0.3578 alpha
Excited state 7: excitation energy (eV) = 3.9670
Total energy for state 7: -154.20734077 au
<S**2> : 1.0120
S( 2) --> V( 3) amplitude = 0.9377 alpha
S( 2) --> V( 9) amplitude = 0.3164 alpha
Excited state 8: excitation energy (eV) = 4.4735
Total energy for state 8: -154.18872851 au
<S**2> : 1.0102
S( 2) --> V( 5) amplitude = 0.9907 alpha
---------------------------------------------------
Setting up for CIS(D)
SETman timing summary (seconds)
CPU time 5514.12s
System time 0.00s
Wall time 5521.44s
Algorithm is semi-direct
Memory given = 216 MB Disk given = -1 MB
not enough memory
not enough disk

47
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@ -1,47 +0,0 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/SF-TDDFT/B2PLYP/AVQZ
input file: CBD_sf_td_B2PLYP_avqz.inp
output file: CBD_sf_td_B2PLYP_avqz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem41787
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem41787
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem41787
workdir0: /mnt/beegfs/tmpdir/qchem41787
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem41787/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE

1
SF-TDDFT/B2PLYP/AVTZ/CBD_sf_td_B2PLYP_avtz.inp
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@ -27,4 +27,5 @@ CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
AO2MO_DISK = 1000
$end

107
SF-TDDFT/B2PLYP/AVTZ/CBD_sf_td_B2PLYP_avtz.log
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@ -1,7 +1,7 @@
Running Job 1 of 1 CBD_sf_td_B2PLYP_avtz.inp
qchem CBD_sf_td_B2PLYP_avtz.inp_41287.0 /mnt/beegfs/tmpdir/qchem41287/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avtz.inp_41287.0 /mnt/beegfs/tmpdir/qchem41287/
qchem CBD_sf_td_B2PLYP_avtz.inp_48210.0 /mnt/beegfs/tmpdir/qchem48210/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s CBD_sf_td_B2PLYP_avtz.inp_48210.0 /mnt/beegfs/tmpdir/qchem48210/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem CBD_sf_td_B2PLYP_avtz.inp_41287.0 /mnt/beegfs/tmpdir/qchem41287/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Tue Mar 2 16:28:54 2021
Q-Chem begins on Wed Mar 3 08:34:17 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem41287//
Scratch files written to /mnt/beegfs/tmpdir/qchem48210//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -120,6 +120,7 @@ CIS_N_ROOTS = 8
CIS_SINGLETS = TRUE
CIS_TRIPLETS = TRUE
RPA = FALSE
AO2MO_DISK = 1000
$end
--------------------------------------------------------------
----------------------------------------------------------------
@ -198,101 +199,3 @@ $end
10 -154.3434761345 8.30e-09
11 -154.3434760433 5.47e-09
12 -154.3434760834 1.44e-09
13 -154.3434761158 2.03e-09
14 -154.3434761079 2.15e-09
15 -154.3434760193 5.30e-09
16 -154.3434761102 1.80e-09
17 -154.3434760657 1.14e-09
18 -154.3434761221 1.68e-09
19 -154.3434761064 1.92e-09
20 -154.3434761230 1.82e-09
21 -154.3434760938 3.69e-09
22 -154.3434760611 3.74e-09
23 -154.3434761068 9.00e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 178.07s wall 178.00s
<S^2> = 2.009803844
SCF energy in the final basis set = -154.3434761068
Total energy in the final basis set = -154.3434761068
Spin-flip DFT calculation will be performed
CIS energy converged when residual is below 10e- 6
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 8 0.003544 0.000818
2 0 8 0.000764 0.000173
3 0 8 0.001632 0.001454
4 1 7 0.000212 0.000165
5 4 4 0.000066 0.000032
6 5 3 0.000346 0.000326
7 6 2 0.000109 0.000102
8 7 1 0.000020 0.000016
9 7 1 0.000006 0.000003
10 8 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
SF-DFT Excitation Energies
(The first "excited" state might be the ground state)
---------------------------------------------------
Excited state 1: excitation energy (eV) = -0.9095
Total energy for state 1: -154.37689836 au
<S**2> : 0.0318
S( 1) --> V( 1) amplitude = 0.1533 alpha
S( 2) --> S( 1) amplitude = 0.9713 alpha
Excited state 2: excitation energy (eV) = 0.6151
Total energy for state 2: -154.32087200 au
<S**2> : 2.0200
S( 1) --> S( 1) amplitude = 0.6729 alpha
S( 2) --> V( 1) amplitude = 0.6972 alpha
S( 2) --> V( 13) amplitude = -0.2017 alpha
Excited state 3: excitation energy (eV) = 1.8664
Total energy for state 3: -154.27488853 au
<S**2> : 0.0284
S( 1) --> S( 1) amplitude = 0.7223 alpha
S( 2) --> V( 1) amplitude = -0.6694 alpha
Excited state 4: excitation energy (eV) = 3.5387
Total energy for state 4: -154.21343069 au
<S**2> : 0.0454
S( 1) --> V( 1) amplitude = 0.9393 alpha
S( 1) --> V( 13) amplitude = -0.2478 alpha
S( 2) --> S( 1) amplitude = -0.1845 alpha
Excited state 5: excitation energy (eV) = 3.5563
Total energy for state 5: -154.21278552 au
<S**2> : 1.0114
S( 2) --> S( 2) amplitude = 0.9689 alpha
S( 2) --> V( 14) amplitude = 0.2319 alpha
Excited state 6: excitation energy (eV) = 3.8773
Total energy for state 6: -154.20098793 au
<S**2> : 1.0118
S( 2) --> V( 2) amplitude = 0.9192 alpha
S( 2) --> V( 7) amplitude = 0.3292 alpha
Excited state 7: excitation energy (eV) = 3.9797
Total energy for state 7: -154.19722641 au
<S**2> : 1.0120
S( 2) --> V( 3) amplitude = 0.9511 alpha
S( 2) --> V( 9) amplitude = 0.2742 alpha
Excited state 8: excitation energy (eV) = 4.4768
Total energy for state 8: -154.17895559 au
<S**2> : 1.0226
D( 13) --> S( 1) amplitude = 0.9687
---------------------------------------------------
Setting up for CIS(D)
SETman timing summary (seconds)
CPU time 423.78s
System time 0.00s
Wall time 425.66s
Algorithm is semi-direct
Memory given = 190 MB Disk given = -1 MB
not enough memory
not enough disk

50
SF-TDDFT/B2PLYP/AVTZ/slurm-1155012.out
View File

@ -1,50 +0,0 @@
You are running Q-Chem version: 5.2.1
QCSCRATCH /mnt/beegfs/tmpdir should NOT be the same!
unset QCLOCALSCR ...
#
# job setting
#
local host: compute-3-0.local
current dir: /mnt/beegfs/emonino/CBD/SF-TDDFT/B2PLYP/AVTZ
input file: CBD_sf_td_B2PLYP_avtz.inp
output file: CBD_sf_td_B2PLYP_avtz.log
nprocs : 0
nthreads : 1
#
# qchem installation setting
#
QC: /share/apps/common/q-chem/5.2.1
QCAUX: /share/apps/common/q-chem/5.2.1/qcaux
QCPROG: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
QCPROG_S: /share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: seq
#
# qchem directory setting
#
qcrun: qchem41287
QCSCRATCH: /mnt/beegfs/tmpdir
QCLOCALSCR:
QCTMPDIR: /mnt/beegfs/tmpdir
QCFILEPREF: /mnt/beegfs/tmpdir/qchem41287
QCSAVEDIR:
workdirs: /mnt/beegfs/tmpdir/qchem41287
workdir0: /mnt/beegfs/tmpdir/qchem41287
partmpdirs =
#
# parallel setting
#
invalid QCMPI (seq) option
QCRSH: ssh
QCMPI: seq
QCMPIRUN:
QCMACHINEFILE: /mnt/beegfs/tmpdir/qchem41287/hostfile
#
# env setting
#
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
/share/apps/common/q-chem/5.2.1/bin/qchem : ligne 124 : 41297 Exception en point flottant ${QCPROG_S} ${inp} ${scr}
remove work dirs /mnt/beegfs/tmpdir/qchem41287.0 -- /mnt/beegfs/tmpdir/qchem41287.-1
rm -rf /mnt/beegfs/tmpdir/qchem41287