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rename output

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This commit is contained in:
EnzoMonino 2021-01-22 16:55:53 +01:00
parent 9fa1f72f7f
commit 9d15de83e0
284 changed files with 6809 additions and 3752 deletions
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22
output/H2/SF-CIS/h2_sf_cis_0,50.log → output/H2/SF-CIS/h2_sf_cis_0.50.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,50.inp
qchem h2_0,50.inp_35973.0 /mnt/beegfs/tmpdir/qchem35973/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,50.inp_35973.0 /mnt/beegfs/tmpdir/qchem35973/
Running Job 1 of 1 h2_0.50.inp
qchem h2_0.50.inp_44650.0 /mnt/beegfs/tmpdir/qchem44650/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.50.inp_44650.0 /mnt/beegfs/tmpdir/qchem44650/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,50.inp_35973.0 /mnt/beegfs/tmpdir/qchem35973/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:42:19 2020
Q-Chem begins on Fri Jan 22 16:41:17 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem35973//
Scratch files written to /mnt/beegfs/tmpdir/qchem44650//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -197,7 +197,7 @@ $end
26 -0.5733804233 1.71e-09
27 -0.5733804233 7.24e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 2.41s wall 3.00s
SCF time: CPU 2.44s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.5733804233
Total energy in the final basis set = -0.5733804233
@ -331,9 +331,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.21s
CPU time 1.16s
System time 0.00s
Wall time 4.84s
Wall time 1.47s
--------------------------------------------------------------
@ -389,10 +389,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -32.7421
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:42:282020ThuDec311:42:282020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.5\\HF=-0.573380423\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:41:212021FriJan2216:41:212021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.5\\HF=-0.573380423\\@
Total job time: 8.84s(wall), 3.74s(cpu)
Thu Dec 3 11:42:28 2020
Total job time: 4.23s(wall), 3.71s(cpu)
Fri Jan 22 16:41:21 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_0,55.log → output/H2/SF-CIS/h2_sf_cis_0.55.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,55.inp
qchem h2_0,55.inp_36030.0 /mnt/beegfs/tmpdir/qchem36030/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,55.inp_36030.0 /mnt/beegfs/tmpdir/qchem36030/
Running Job 1 of 1 h2_0.55.inp
qchem h2_0.55.inp_44723.0 /mnt/beegfs/tmpdir/qchem44723/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.55.inp_44723.0 /mnt/beegfs/tmpdir/qchem44723/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,55.inp_36030.0 /mnt/beegfs/tmpdir/qchem36030/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:42:28 2020
Q-Chem begins on Fri Jan 22 16:41:21 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36030//
Scratch files written to /mnt/beegfs/tmpdir/qchem44723//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,7 +196,7 @@ $end
25 -0.6333325464 9.55e-09
26 -0.6333325464 9.45e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.36s wall 3.00s
SCF time: CPU 2.31s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.6333325464
Total energy in the final basis set = -0.6333325464
@ -335,9 +335,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.21s
CPU time 1.14s
System time 0.00s
Wall time 6.18s
Wall time 1.43s
--------------------------------------------------------------
@ -393,10 +393,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -30.4235
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:42:402020ThuDec311:42:402020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.55\\HF=-0.633332546\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:41:262021FriJan2216:41:262021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.55\\HF=-0.633332546\\@
Total job time: 11.82s(wall), 3.71s(cpu)
Thu Dec 3 11:42:40 2020
Total job time: 4.13s(wall), 3.58s(cpu)
Fri Jan 22 16:41:26 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_0,60.log → output/H2/SF-CIS/h2_sf_cis_0.60.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,60.inp
qchem h2_0,60.inp_36148.0 /mnt/beegfs/tmpdir/qchem36148/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,60.inp_36148.0 /mnt/beegfs/tmpdir/qchem36148/
Running Job 1 of 1 h2_0.60.inp
qchem h2_0.60.inp_44796.0 /mnt/beegfs/tmpdir/qchem44796/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.60.inp_44796.0 /mnt/beegfs/tmpdir/qchem44796/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,60.inp_36148.0 /mnt/beegfs/tmpdir/qchem36148/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:42:42 2020
Q-Chem begins on Fri Jan 22 16:41:26 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36148//
Scratch files written to /mnt/beegfs/tmpdir/qchem44796//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,7 +196,7 @@ $end
25 -0.6811894330 9.34e-09
26 -0.6811894330 9.51e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.31s wall 3.00s
SCF time: CPU 2.33s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.6811894330
Total energy in the final basis set = -0.6811894330
@ -341,9 +341,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.21s
CPU time 1.20s
System time 0.00s
Wall time 5.02s
Wall time 1.51s
--------------------------------------------------------------
@ -399,10 +399,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -28.2391
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:42:532020ThuDec311:42:532020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.6\\HF=-0.681189433\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:41:302021FriJan2216:41:302021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.6\\HF=-0.681189433\\@
Total job time: 11.17s(wall), 3.65s(cpu)
Thu Dec 3 11:42:53 2020
Total job time: 4.28s(wall), 3.66s(cpu)
Fri Jan 22 16:41:30 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_0,65.log → output/H2/SF-CIS/h2_sf_cis_0.65.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,65.inp
qchem h2_0,65.inp_36204.0 /mnt/beegfs/tmpdir/qchem36204/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,65.inp_36204.0 /mnt/beegfs/tmpdir/qchem36204/
Running Job 1 of 1 h2_0.65.inp
qchem h2_0.65.inp_44869.0 /mnt/beegfs/tmpdir/qchem44869/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.65.inp_44869.0 /mnt/beegfs/tmpdir/qchem44869/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,65.inp_36204.0 /mnt/beegfs/tmpdir/qchem36204/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:42:54 2020
Q-Chem begins on Fri Jan 22 16:41:30 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36204//
Scratch files written to /mnt/beegfs/tmpdir/qchem44869//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,7 +196,7 @@ $end
25 -0.7203552117 5.78e-09
26 -0.7203552117 7.53e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.32s wall 4.00s
SCF time: CPU 2.34s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.7203552117
Total energy in the final basis set = -0.7203552117
@ -335,9 +335,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.04s
CPU time 1.01s
System time 0.00s
Wall time 2.31s
Wall time 1.28s
--------------------------------------------------------------
@ -393,10 +393,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -26.2085
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:43:012020ThuDec311:43:012020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.65\\HF=-0.720355212\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:41:342021FriJan2216:41:342021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.65\\HF=-0.720355212\\@
Total job time: 7.03s(wall), 3.49s(cpu)
Thu Dec 3 11:43:01 2020
Total job time: 3.95s(wall), 3.47s(cpu)
Fri Jan 22 16:41:34 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_0,70.log → output/H2/SF-CIS/h2_sf_cis_0.70.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,70.inp
qchem h2_0,70.inp_36242.0 /mnt/beegfs/tmpdir/qchem36242/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,70.inp_36242.0 /mnt/beegfs/tmpdir/qchem36242/
Running Job 1 of 1 h2_0.70.inp
qchem h2_0.70.inp_44943.0 /mnt/beegfs/tmpdir/qchem44943/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.70.inp_44943.0 /mnt/beegfs/tmpdir/qchem44943/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,70.inp_36242.0 /mnt/beegfs/tmpdir/qchem36242/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:43:02 2020
Q-Chem begins on Fri Jan 22 16:41:34 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36242//
Scratch files written to /mnt/beegfs/tmpdir/qchem44943//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,7 +196,7 @@ $end
25 -0.7531276375 2.67e-09
26 -0.7531276375 4.33e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.33s wall 3.00s
SCF time: CPU 2.32s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.7531276375
Total energy in the final basis set = -0.7531276375
@ -339,9 +339,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.16s
CPU time 1.14s
System time 0.00s
Wall time 1.85s
Wall time 1.40s
--------------------------------------------------------------
@ -397,10 +397,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -24.3268
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:43:092020ThuDec311:43:092020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.7\\HF=-0.753127638\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:41:382021FriJan2216:41:382021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.7\\HF=-0.753127638\\@
Total job time: 6.75s(wall), 3.62s(cpu)
Thu Dec 3 11:43:09 2020
Total job time: 4.08s(wall), 3.58s(cpu)
Fri Jan 22 16:41:38 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_0,75.log → output/H2/SF-CIS/h2_sf_cis_0.75.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,75.inp
qchem h2_0,75.inp_36279.0 /mnt/beegfs/tmpdir/qchem36279/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,75.inp_36279.0 /mnt/beegfs/tmpdir/qchem36279/
Running Job 1 of 1 h2_0.75.inp
qchem h2_0.75.inp_45016.0 /mnt/beegfs/tmpdir/qchem45016/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.75.inp_45016.0 /mnt/beegfs/tmpdir/qchem45016/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,75.inp_36279.0 /mnt/beegfs/tmpdir/qchem36279/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:43:09 2020
Q-Chem begins on Fri Jan 22 16:41:39 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36279//
Scratch files written to /mnt/beegfs/tmpdir/qchem45016//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,7 +196,7 @@ $end
25 -0.7810819359 1.83e-09
26 -0.7810819359 2.05e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.34s wall 3.00s
SCF time: CPU 2.35s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.7810819359
Total energy in the final basis set = -0.7810819359
@ -339,9 +339,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.06s
CPU time 1.03s
System time 0.00s
Wall time 4.20s
Wall time 1.27s
--------------------------------------------------------------
@ -397,10 +397,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -22.6068
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:43:162020ThuDec311:43:162020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.75\\HF=-0.781081936\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:41:432021FriJan2216:41:432021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.75\\HF=-0.781081936\\@
Total job time: 7.41s(wall), 3.52s(cpu)
Thu Dec 3 11:43:16 2020
Total job time: 3.98s(wall), 3.50s(cpu)
Fri Jan 22 16:41:43 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_0,80.log → output/H2/SF-CIS/h2_sf_cis_0.80.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,80.inp
qchem h2_0,80.inp_36318.0 /mnt/beegfs/tmpdir/qchem36318/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,80.inp_36318.0 /mnt/beegfs/tmpdir/qchem36318/
Running Job 1 of 1 h2_0.80.inp
qchem h2_0.80.inp_45092.0 /mnt/beegfs/tmpdir/qchem45092/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.80.inp_45092.0 /mnt/beegfs/tmpdir/qchem45092/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,80.inp_36318.0 /mnt/beegfs/tmpdir/qchem36318/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:43:17 2020
Q-Chem begins on Fri Jan 22 16:41:43 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36318//
Scratch files written to /mnt/beegfs/tmpdir/qchem45092//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,7 +196,7 @@ $end
25 -0.8053058113 1.17e-09
26 -0.8053058113 1.41e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.33s wall 3.00s
SCF time: CPU 2.33s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.8053058113
Total energy in the final basis set = -0.8053058113
@ -345,9 +345,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.20s
CPU time 1.15s
System time 0.00s
Wall time 5.57s
Wall time 1.47s
--------------------------------------------------------------
@ -403,10 +403,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -21.0790
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:43:262020ThuDec311:43:262020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.8\\HF=-0.805305811\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:41:472021FriJan2216:41:472021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.8\\HF=-0.805305811\\@
Total job time: 8.96s(wall), 3.65s(cpu)
Thu Dec 3 11:43:26 2020
Total job time: 4.13s(wall), 3.60s(cpu)
Fri Jan 22 16:41:47 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_0,85.log → output/H2/SF-CIS/h2_sf_cis_0.85.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,85.inp
qchem h2_0,85.inp_36414.0 /mnt/beegfs/tmpdir/qchem36414/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,85.inp_36414.0 /mnt/beegfs/tmpdir/qchem36414/
Running Job 1 of 1 h2_0.85.inp
qchem h2_0.85.inp_45165.0 /mnt/beegfs/tmpdir/qchem45165/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.85.inp_45165.0 /mnt/beegfs/tmpdir/qchem45165/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,85.inp_36414.0 /mnt/beegfs/tmpdir/qchem36414/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:43:27 2020
Q-Chem begins on Fri Jan 22 16:41:47 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36414//
Scratch files written to /mnt/beegfs/tmpdir/qchem45165//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,7 +196,7 @@ $end
25 -0.8265531987 1.36e-09
26 -0.8265531987 6.99e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 2.32s wall 2.00s
SCF time: CPU 2.34s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.8265531987
Total energy in the final basis set = -0.8265531987
@ -346,9 +346,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.19s
CPU time 1.16s
System time 0.00s
Wall time 3.62s
Wall time 1.48s
--------------------------------------------------------------
@ -404,10 +404,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -19.7625
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:43:362020ThuDec311:43:362020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.85\\HF=-0.826553199\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:41:512021FriJan2216:41:512021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.85\\HF=-0.826553199\\@
Total job time: 8.99s(wall), 3.64s(cpu)
Thu Dec 3 11:43:36 2020
Total job time: 4.18s(wall), 3.61s(cpu)
Fri Jan 22 16:41:51 2021
*************************************************************
* *

20
output/H2/SF-CIS/h2_sf_cis_0,90.log → output/H2/SF-CIS/h2_sf_cis_0.90.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,90.inp
qchem h2_0,90.inp_36452.0 /mnt/beegfs/tmpdir/qchem36452/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,90.inp_36452.0 /mnt/beegfs/tmpdir/qchem36452/
Running Job 1 of 1 h2_0.90.inp
qchem h2_0.90.inp_45251.0 /mnt/beegfs/tmpdir/qchem45251/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.90.inp_45251.0 /mnt/beegfs/tmpdir/qchem45251/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,90.inp_36452.0 /mnt/beegfs/tmpdir/qchem36452/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:43:38 2020
Q-Chem begins on Fri Jan 22 16:41:51 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36452//
Scratch files written to /mnt/beegfs/tmpdir/qchem45251//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,7 +196,7 @@ $end
25 -0.8453534257 2.05e-09
26 -0.8453534257 2.24e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.32s wall 3.00s
SCF time: CPU 2.36s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.8453534257
Total energy in the final basis set = -0.8453534257
@ -346,7 +346,7 @@ $end
SETman timing summary (seconds)
CPU time 1.21s
System time 0.00s
Wall time 2.87s
Wall time 2.29s
--------------------------------------------------------------
@ -402,10 +402,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -18.6593
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:43:442020ThuDec311:43:442020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.9\\HF=-0.845353426\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:41:562021FriJan2216:41:562021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.9\\HF=-0.845353426\\@
Total job time: 5.93s(wall), 3.64s(cpu)
Thu Dec 3 11:43:44 2020
Total job time: 5.06s(wall), 3.68s(cpu)
Fri Jan 22 16:41:56 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_0,95.log → output/H2/SF-CIS/h2_sf_cis_0.95.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,95.inp
qchem h2_0,95.inp_36489.0 /mnt/beegfs/tmpdir/qchem36489/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,95.inp_36489.0 /mnt/beegfs/tmpdir/qchem36489/
Running Job 1 of 1 h2_0.95.inp
qchem h2_0.95.inp_45378.0 /mnt/beegfs/tmpdir/qchem45378/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.95.inp_45378.0 /mnt/beegfs/tmpdir/qchem45378/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,95.inp_36489.0 /mnt/beegfs/tmpdir/qchem36489/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:43:44 2020
Q-Chem begins on Fri Jan 22 16:41:57 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36489//
Scratch files written to /mnt/beegfs/tmpdir/qchem45378//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,7 +196,7 @@ $end
25 -0.8620869378 1.45e-09
26 -0.8620869378 1.13e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.35s wall 3.00s
SCF time: CPU 2.33s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.8620869378
Total energy in the final basis set = -0.8620869378
@ -344,9 +344,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.21s
CPU time 1.18s
System time 0.00s
Wall time 4.23s
Wall time 1.79s
--------------------------------------------------------------
@ -402,10 +402,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -17.7585
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:43:532020ThuDec311:43:532020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.95\\HF=-0.862086938\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:012021FriJan2216:42:012021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,0.95\\HF=-0.862086938\\@
Total job time: 9.08s(wall), 3.69s(cpu)
Thu Dec 3 11:43:53 2020
Total job time: 4.73s(wall), 3.64s(cpu)
Fri Jan 22 16:42:01 2021
*************************************************************
* *

20
output/H2/SF-CIS/h2_sf_cis_1,00.log → output/H2/SF-CIS/h2_sf_cis_1.00.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,00.inp
qchem h2_1,00.inp_36529.0 /mnt/beegfs/tmpdir/qchem36529/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,00.inp_36529.0 /mnt/beegfs/tmpdir/qchem36529/
Running Job 1 of 1 h2_1.00.inp
qchem h2_1.00.inp_45451.0 /mnt/beegfs/tmpdir/qchem45451/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.00.inp_45451.0 /mnt/beegfs/tmpdir/qchem45451/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,00.inp_36529.0 /mnt/beegfs/tmpdir/qchem36529/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:43:54 2020
Q-Chem begins on Fri Jan 22 16:42:02 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36529//
Scratch files written to /mnt/beegfs/tmpdir/qchem45451//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,7 +196,7 @@ $end
25 -0.8770364517 1.20e-09
26 -0.8770364517 8.46e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 2.32s wall 3.00s
SCF time: CPU 2.33s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.8770364517
Total energy in the final basis set = -0.8770364517
@ -345,7 +345,7 @@ $end
SETman timing summary (seconds)
CPU time 1.18s
System time 0.00s
Wall time 4.47s
Wall time 2.00s
--------------------------------------------------------------
@ -401,10 +401,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -17.0424
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:44:042020ThuDec311:44:042020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1\\HF=-0.877036452\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:072021FriJan2216:42:072021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1\\HF=-0.877036452\\@
Total job time: 9.29s(wall), 3.63s(cpu)
Thu Dec 3 11:44:04 2020
Total job time: 4.95s(wall), 3.63s(cpu)
Fri Jan 22 16:42:07 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_1,05.log → output/H2/SF-CIS/h2_sf_cis_1.05.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,05.inp
qchem h2_1,05.inp_36613.0 /mnt/beegfs/tmpdir/qchem36613/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,05.inp_36613.0 /mnt/beegfs/tmpdir/qchem36613/
Running Job 1 of 1 h2_1.05.inp
qchem h2_1.05.inp_45525.0 /mnt/beegfs/tmpdir/qchem45525/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.05.inp_45525.0 /mnt/beegfs/tmpdir/qchem45525/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,05.inp_36613.0 /mnt/beegfs/tmpdir/qchem36613/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:44:04 2020
Q-Chem begins on Fri Jan 22 16:42:07 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36613//
Scratch files written to /mnt/beegfs/tmpdir/qchem45525//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,7 +196,7 @@ $end
25 -0.8904205143 2.20e-09
26 -0.8904205143 3.24e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.33s wall 3.00s
SCF time: CPU 2.34s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.8904205143
Total energy in the final basis set = -0.8904205143
@ -342,9 +342,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.20s
CPU time 1.19s
System time 0.00s
Wall time 5.47s
Wall time 1.64s
--------------------------------------------------------------
@ -400,10 +400,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -16.4915
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:44:142020ThuDec311:44:142020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.05\\HF=-0.890420514\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:112021FriJan2216:42:112021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.05\\HF=-0.890420514\\@
Total job time: 10.64s(wall), 3.65s(cpu)
Thu Dec 3 11:44:14 2020
Total job time: 4.68s(wall), 3.64s(cpu)
Fri Jan 22 16:42:11 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_1,10.log → output/H2/SF-CIS/h2_sf_cis_1.10.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,10.inp
qchem h2_1,10.inp_36663.0 /mnt/beegfs/tmpdir/qchem36663/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,10.inp_36663.0 /mnt/beegfs/tmpdir/qchem36663/
Running Job 1 of 1 h2_1.10.inp
qchem h2_1.10.inp_45603.0 /mnt/beegfs/tmpdir/qchem45603/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.10.inp_45603.0 /mnt/beegfs/tmpdir/qchem45603/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,10.inp_36663.0 /mnt/beegfs/tmpdir/qchem36663/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:44:16 2020
Q-Chem begins on Fri Jan 22 16:42:12 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36663//
Scratch files written to /mnt/beegfs/tmpdir/qchem45603//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,7 +196,7 @@ $end
25 -0.9024149345 2.19e-09
26 -0.9024149345 2.17e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.32s wall 3.00s
SCF time: CPU 2.34s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9024149345
Total energy in the final basis set = -0.9024149345
@ -342,9 +342,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.18s
CPU time 1.20s
System time 0.00s
Wall time 3.90s
Wall time 1.92s
--------------------------------------------------------------
@ -400,10 +400,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -16.0865
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:44:262020ThuDec311:44:262020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.1\\HF=-0.902414934\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:162021FriJan2216:42:162021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.1\\HF=-0.902414934\\@
Total job time: 9.30s(wall), 3.63s(cpu)
Thu Dec 3 11:44:26 2020
Total job time: 4.72s(wall), 3.64s(cpu)
Fri Jan 22 16:42:16 2021
*************************************************************
* *

20
output/H2/SF-CIS/h2_sf_cis_1,15.log → output/H2/SF-CIS/h2_sf_cis_1.15.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,15.inp
qchem h2_1,15.inp_36711.0 /mnt/beegfs/tmpdir/qchem36711/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,15.inp_36711.0 /mnt/beegfs/tmpdir/qchem36711/
Running Job 1 of 1 h2_1.15.inp
qchem h2_1.15.inp_45728.0 /mnt/beegfs/tmpdir/qchem45728/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.15.inp_45728.0 /mnt/beegfs/tmpdir/qchem45728/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,15.inp_36711.0 /mnt/beegfs/tmpdir/qchem36711/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:44:26 2020
Q-Chem begins on Fri Jan 22 16:42:17 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36711//
Scratch files written to /mnt/beegfs/tmpdir/qchem45728//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9131663134 5.77e-09
25 -0.9131663134 8.41e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.24s wall 3.00s
SCF time: CPU 2.26s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9131663134
Total energy in the final basis set = -0.9131663134
@ -343,7 +343,7 @@ $end
SETman timing summary (seconds)
CPU time 1.18s
System time 0.00s
Wall time 1.48s
Wall time 1.69s
--------------------------------------------------------------
@ -399,10 +399,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -15.8094
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:44:322020ThuDec311:44:322020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.15\\HF=-0.913166313\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:212021FriJan2216:42:212021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.15\\HF=-0.913166313\\@
Total job time: 5.56s(wall), 3.55s(cpu)
Thu Dec 3 11:44:32 2020
Total job time: 4.50s(wall), 3.55s(cpu)
Fri Jan 22 16:42:21 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_1,20.log → output/H2/SF-CIS/h2_sf_cis_1.20.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,20.inp
qchem h2_1,20.inp_36754.0 /mnt/beegfs/tmpdir/qchem36754/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,20.inp_36754.0 /mnt/beegfs/tmpdir/qchem36754/
Running Job 1 of 1 h2_1.20.inp
qchem h2_1.20.inp_45801.0 /mnt/beegfs/tmpdir/qchem45801/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.20.inp_45801.0 /mnt/beegfs/tmpdir/qchem45801/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,20.inp_36754.0 /mnt/beegfs/tmpdir/qchem36754/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:44:32 2020
Q-Chem begins on Fri Jan 22 16:42:22 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36754//
Scratch files written to /mnt/beegfs/tmpdir/qchem45801//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,7 +196,7 @@ $end
25 -0.9228005882 1.97e-09
26 -0.9228005882 1.31e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.31s wall 3.00s
SCF time: CPU 2.33s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9228005882
Total energy in the final basis set = -0.9228005882
@ -345,9 +345,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.15s
CPU time 1.18s
System time 0.00s
Wall time 1.43s
Wall time 2.16s
--------------------------------------------------------------
@ -403,10 +403,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -15.6444
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:44:372020ThuDec311:44:372020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.2\\HF=-0.922800588\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:272021FriJan2216:42:272021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.2\\HF=-0.922800588\\@
Total job time: 5.44s(wall), 3.60s(cpu)
Thu Dec 3 11:44:37 2020
Total job time: 5.26s(wall), 3.64s(cpu)
Fri Jan 22 16:42:27 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_1,25.log → output/H2/SF-CIS/h2_sf_cis_1.25.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,25.inp
qchem h2_1,25.inp_36791.0 /mnt/beegfs/tmpdir/qchem36791/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,25.inp_36791.0 /mnt/beegfs/tmpdir/qchem36791/
Running Job 1 of 1 h2_1.25.inp
qchem h2_1.25.inp_45892.0 /mnt/beegfs/tmpdir/qchem45892/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.25.inp_45892.0 /mnt/beegfs/tmpdir/qchem45892/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,25.inp_36791.0 /mnt/beegfs/tmpdir/qchem36791/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:44:38 2020
Q-Chem begins on Fri Jan 22 16:42:27 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36791//
Scratch files written to /mnt/beegfs/tmpdir/qchem45892//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9314284128 5.09e-09
25 -0.9314284128 8.52e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.25s wall 3.00s
SCF time: CPU 2.29s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9314284128
Total energy in the final basis set = -0.9314284128
@ -346,9 +346,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.22s
CPU time 1.19s
System time 0.00s
Wall time 1.80s
Wall time 1.84s
--------------------------------------------------------------
@ -404,10 +404,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -15.5773
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:44:432020ThuDec311:44:432020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.25\\HF=-0.931428413\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:322021FriJan2216:42:322021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.25\\HF=-0.931428413\\@
Total job time: 5.02s(wall), 3.58s(cpu)
Thu Dec 3 11:44:43 2020
Total job time: 4.77s(wall), 3.61s(cpu)
Fri Jan 22 16:42:32 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_1,30.log → output/H2/SF-CIS/h2_sf_cis_1.30.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,30.inp
qchem h2_1,30.inp_36831.0 /mnt/beegfs/tmpdir/qchem36831/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,30.inp_36831.0 /mnt/beegfs/tmpdir/qchem36831/
Running Job 1 of 1 h2_1.30.inp
qchem h2_1.30.inp_45969.0 /mnt/beegfs/tmpdir/qchem45969/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.30.inp_45969.0 /mnt/beegfs/tmpdir/qchem45969/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,30.inp_36831.0 /mnt/beegfs/tmpdir/qchem36831/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:44:43 2020
Q-Chem begins on Fri Jan 22 16:42:32 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36831//
Scratch files written to /mnt/beegfs/tmpdir/qchem45969//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,7 +196,7 @@ $end
25 -0.9391485303 1.08e-09
26 -0.9391485303 1.19e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.43s wall 3.00s
SCF time: CPU 2.37s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9391485303
Total energy in the final basis set = -0.9391485303
@ -350,9 +350,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.26s
CPU time 1.18s
System time 0.00s
Wall time 5.81s
Wall time 1.54s
--------------------------------------------------------------
@ -408,10 +408,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -15.5959
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:44:522020ThuDec311:44:522020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.3\\HF=-0.93914853\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:362021FriJan2216:42:362021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.3\\HF=-0.93914853\\@
Total job time: 9.36s(wall), 3.81s(cpu)
Thu Dec 3 11:44:52 2020
Total job time: 4.34s(wall), 3.67s(cpu)
Fri Jan 22 16:42:36 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_1,35.log → output/H2/SF-CIS/h2_sf_cis_1.35.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,35.inp
qchem h2_1,35.inp_36875.0 /mnt/beegfs/tmpdir/qchem36875/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,35.inp_36875.0 /mnt/beegfs/tmpdir/qchem36875/
Running Job 1 of 1 h2_1.35.inp
qchem h2_1.35.inp_46094.0 /mnt/beegfs/tmpdir/qchem46094/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.35.inp_46094.0 /mnt/beegfs/tmpdir/qchem46094/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,35.inp_36875.0 /mnt/beegfs/tmpdir/qchem36875/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:44:54 2020
Q-Chem begins on Fri Jan 22 16:42:36 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem36875//
Scratch files written to /mnt/beegfs/tmpdir/qchem46094//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,7 +196,7 @@ $end
25 -0.9460499115 1.66e-09
26 -0.9460499115 1.81e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.33s wall 3.00s
SCF time: CPU 2.33s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9460499115
Total energy in the final basis set = -0.9460499115
@ -355,9 +355,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.25s
CPU time 1.19s
System time 0.00s
Wall time 6.72s
Wall time 1.57s
--------------------------------------------------------------
@ -413,10 +413,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -15.6902
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:45:062020ThuDec311:45:062020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.35\\HF=-0.946049912\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:412021FriJan2216:42:412021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.35\\HF=-0.946049912\\@
Total job time: 12.72s(wall), 3.71s(cpu)
Thu Dec 3 11:45:06 2020
Total job time: 4.30s(wall), 3.64s(cpu)
Fri Jan 22 16:42:41 2021
*************************************************************
* *

20
output/H2/SF-CIS/h2_sf_cis_1,40.log → output/H2/SF-CIS/h2_sf_cis_1.40.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,40.inp
qchem h2_1,40.inp_37078.0 /mnt/beegfs/tmpdir/qchem37078/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,40.inp_37078.0 /mnt/beegfs/tmpdir/qchem37078/
Running Job 1 of 1 h2_1.40.inp
qchem h2_1.40.inp_46168.0 /mnt/beegfs/tmpdir/qchem46168/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.40.inp_46168.0 /mnt/beegfs/tmpdir/qchem46168/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,40.inp_37078.0 /mnt/beegfs/tmpdir/qchem37078/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:45:08 2020
Q-Chem begins on Fri Jan 22 16:42:41 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem37078//
Scratch files written to /mnt/beegfs/tmpdir/qchem46168//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -357,9 +357,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.22s
CPU time 1.18s
System time 0.00s
Wall time 4.44s
Wall time 1.50s
--------------------------------------------------------------
@ -415,10 +415,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -15.8515
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:45:172020ThuDec311:45:172020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.4\\HF=-0.952213165\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:452021FriJan2216:42:452021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.4\\HF=-0.952213165\\@
Total job time: 9.53s(wall), 3.68s(cpu)
Thu Dec 3 11:45:17 2020
Total job time: 4.24s(wall), 3.64s(cpu)
Fri Jan 22 16:42:45 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_1,45.log → output/H2/SF-CIS/h2_sf_cis_1.45.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,45.inp
qchem h2_1,45.inp_37130.0 /mnt/beegfs/tmpdir/qchem37130/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,45.inp_37130.0 /mnt/beegfs/tmpdir/qchem37130/
Running Job 1 of 1 h2_1.45.inp
qchem h2_1.45.inp_46241.0 /mnt/beegfs/tmpdir/qchem46241/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.45.inp_46241.0 /mnt/beegfs/tmpdir/qchem46241/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,45.inp_37130.0 /mnt/beegfs/tmpdir/qchem37130/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:45:19 2020
Q-Chem begins on Fri Jan 22 16:42:45 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem37130//
Scratch files written to /mnt/beegfs/tmpdir/qchem46241//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,7 +196,7 @@ $end
25 -0.9577115242 1.20e-09
26 -0.9577115242 2.16e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.32s wall 3.00s
SCF time: CPU 2.33s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9577115242
Total energy in the final basis set = -0.9577115242
@ -356,9 +356,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.22s
CPU time 1.20s
System time 0.00s
Wall time 5.22s
Wall time 1.47s
--------------------------------------------------------------
@ -414,10 +414,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -16.0729
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:45:292020ThuDec311:45:292020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.45\\HF=-0.957711524\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:502021FriJan2216:42:502021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.45\\HF=-0.957711524\\@
Total job time: 10.15s(wall), 3.67s(cpu)
Thu Dec 3 11:45:29 2020
Total job time: 4.28s(wall), 3.67s(cpu)
Fri Jan 22 16:42:50 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_1,50.log → output/H2/SF-CIS/h2_sf_cis_1.50.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,50.inp
qchem h2_1,50.inp_37210.0 /mnt/beegfs/tmpdir/qchem37210/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,50.inp_37210.0 /mnt/beegfs/tmpdir/qchem37210/
Running Job 1 of 1 h2_1.50.inp
qchem h2_1.50.inp_46325.0 /mnt/beegfs/tmpdir/qchem46325/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.50.inp_46325.0 /mnt/beegfs/tmpdir/qchem46325/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,50.inp_37210.0 /mnt/beegfs/tmpdir/qchem37210/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:45:30 2020
Q-Chem begins on Fri Jan 22 16:42:50 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem37210//
Scratch files written to /mnt/beegfs/tmpdir/qchem46325//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,7 +196,7 @@ $end
25 -0.9626115767 1.12e-09
26 -0.9626115767 1.86e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.37s wall 3.00s
SCF time: CPU 2.34s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9626115767
Total energy in the final basis set = -0.9626115767
@ -357,9 +357,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.23s
CPU time 1.19s
System time 0.00s
Wall time 5.71s
Wall time 1.55s
--------------------------------------------------------------
@ -415,10 +415,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -16.3484
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:45:392020ThuDec311:45:392020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.5\\HF=-0.962611577\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:542021FriJan2216:42:542021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.5\\HF=-0.962611577\\@
Total job time: 9.53s(wall), 3.71s(cpu)
Thu Dec 3 11:45:39 2020
Total job time: 4.23s(wall), 3.65s(cpu)
Fri Jan 22 16:42:54 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_1,55.log → output/H2/SF-CIS/h2_sf_cis_1.55.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,55.inp
qchem h2_1,55.inp_37250.0 /mnt/beegfs/tmpdir/qchem37250/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,55.inp_37250.0 /mnt/beegfs/tmpdir/qchem37250/
Running Job 1 of 1 h2_1.55.inp
qchem h2_1.55.inp_46398.0 /mnt/beegfs/tmpdir/qchem46398/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.55.inp_46398.0 /mnt/beegfs/tmpdir/qchem46398/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,55.inp_37250.0 /mnt/beegfs/tmpdir/qchem37250/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:45:40 2020
Q-Chem begins on Fri Jan 22 16:42:54 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem37250//
Scratch files written to /mnt/beegfs/tmpdir/qchem46398//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,7 +196,7 @@ $end
25 -0.9669738503 1.15e-09
26 -0.9669738503 1.32e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.32s wall 3.00s
SCF time: CPU 2.35s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9669738503
Total energy in the final basis set = -0.9669738503
@ -357,9 +357,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.24s
CPU time 1.20s
System time 0.00s
Wall time 5.75s
Wall time 1.54s
--------------------------------------------------------------
@ -415,10 +415,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -16.6734
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:45:502020ThuDec311:45:502020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.55\\HF=-0.96697385\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:42:582021FriJan2216:42:582021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.55\\HF=-0.96697385\\@
Total job time: 10.10s(wall), 3.69s(cpu)
Thu Dec 3 11:45:50 2020
Total job time: 4.21s(wall), 3.65s(cpu)
Fri Jan 22 16:42:58 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_1,60.log → output/H2/SF-CIS/h2_sf_cis_1.60.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,60.inp
qchem h2_1,60.inp_37299.0 /mnt/beegfs/tmpdir/qchem37299/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,60.inp_37299.0 /mnt/beegfs/tmpdir/qchem37299/
Running Job 1 of 1 h2_1.60.inp
qchem h2_1.60.inp_46471.0 /mnt/beegfs/tmpdir/qchem46471/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.60.inp_46471.0 /mnt/beegfs/tmpdir/qchem46471/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,60.inp_37299.0 /mnt/beegfs/tmpdir/qchem37299/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:45:51 2020
Q-Chem begins on Fri Jan 22 16:42:59 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem37299//
Scratch files written to /mnt/beegfs/tmpdir/qchem46471//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9708533086 4.50e-09
25 -0.9708533086 8.44e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.24s wall 3.00s
SCF time: CPU 2.25s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9708533086
Total energy in the final basis set = -0.9708533086
@ -357,9 +357,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.25s
CPU time 1.21s
System time 0.00s
Wall time 3.31s
Wall time 1.50s
--------------------------------------------------------------
@ -415,10 +415,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -17.0438
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:45:592020ThuDec311:45:592020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.6\\HF=-0.970853309\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:032021FriJan2216:43:032021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.6\\HF=-0.970853309\\@
Total job time: 7.42s(wall), 3.62s(cpu)
Thu Dec 3 11:45:59 2020
Total job time: 4.09s(wall), 3.57s(cpu)
Fri Jan 22 16:43:03 2021
*************************************************************
* *

20
output/H2/SF-CIS/h2_sf_cis_1,65.log → output/H2/SF-CIS/h2_sf_cis_1.65.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,65.inp
qchem h2_1,65.inp_37547.0 /mnt/beegfs/tmpdir/qchem37547/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,65.inp_37547.0 /mnt/beegfs/tmpdir/qchem37547/
Running Job 1 of 1 h2_1.65.inp
qchem h2_1.65.inp_46544.0 /mnt/beegfs/tmpdir/qchem46544/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.65.inp_46544.0 /mnt/beegfs/tmpdir/qchem46544/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,65.inp_37547.0 /mnt/beegfs/tmpdir/qchem37547/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:45:59 2020
Q-Chem begins on Fri Jan 22 16:43:03 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem37547//
Scratch files written to /mnt/beegfs/tmpdir/qchem46544//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9742998020 4.11e-09
25 -0.9742998020 7.13e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.23s wall 2.00s
SCF time: CPU 2.26s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9742998020
Total energy in the final basis set = -0.9742998020
@ -360,7 +360,7 @@ $end
SETman timing summary (seconds)
CPU time 1.21s
System time 0.00s
Wall time 2.08s
Wall time 1.57s
--------------------------------------------------------------
@ -416,10 +416,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -17.4564
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:46:042020ThuDec311:46:042020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.65\\HF=-0.974299802\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:072021FriJan2216:43:072021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.65\\HF=-0.974299802\\@
Total job time: 5.02s(wall), 3.57s(cpu)
Thu Dec 3 11:46:04 2020
Total job time: 4.20s(wall), 3.58s(cpu)
Fri Jan 22 16:43:07 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_1,70.log → output/H2/SF-CIS/h2_sf_cis_1.70.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,70.inp
qchem h2_1,70.inp_37585.0 /mnt/beegfs/tmpdir/qchem37585/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,70.inp_37585.0 /mnt/beegfs/tmpdir/qchem37585/
Running Job 1 of 1 h2_1.70.inp
qchem h2_1.70.inp_46617.0 /mnt/beegfs/tmpdir/qchem46617/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.70.inp_46617.0 /mnt/beegfs/tmpdir/qchem46617/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,70.inp_37585.0 /mnt/beegfs/tmpdir/qchem37585/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:46:04 2020
Q-Chem begins on Fri Jan 22 16:43:07 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem37585//
Scratch files written to /mnt/beegfs/tmpdir/qchem46617//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9773584852 4.66e-09
25 -0.9773584852 6.51e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.24s wall 2.00s
SCF time: CPU 2.25s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9773584852
Total energy in the final basis set = -0.9773584852
@ -358,9 +358,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.19s
CPU time 1.21s
System time 0.00s
Wall time 2.00s
Wall time 1.53s
--------------------------------------------------------------
@ -416,10 +416,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -17.9083
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:46:092020ThuDec311:46:092020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.7\\HF=-0.977358485\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:112021FriJan2216:43:112021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.7\\HF=-0.977358485\\@
Total job time: 4.76s(wall), 3.53s(cpu)
Thu Dec 3 11:46:09 2020
Total job time: 4.14s(wall), 3.57s(cpu)
Fri Jan 22 16:43:11 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_1,75.log → output/H2/SF-CIS/h2_sf_cis_1.75.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,75.inp
qchem h2_1,75.inp_37622.0 /mnt/beegfs/tmpdir/qchem37622/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,75.inp_37622.0 /mnt/beegfs/tmpdir/qchem37622/
Running Job 1 of 1 h2_1.75.inp
qchem h2_1.75.inp_46694.0 /mnt/beegfs/tmpdir/qchem46694/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.75.inp_46694.0 /mnt/beegfs/tmpdir/qchem46694/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,75.inp_37622.0 /mnt/beegfs/tmpdir/qchem37622/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:46:09 2020
Q-Chem begins on Fri Jan 22 16:43:11 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem37622//
Scratch files written to /mnt/beegfs/tmpdir/qchem46694//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9800702047 4.88e-09
25 -0.9800702047 9.31e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.24s wall 2.00s
SCF time: CPU 2.25s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9800702047
Total energy in the final basis set = -0.9800702047
@ -359,9 +359,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.24s
CPU time 1.20s
System time 0.00s
Wall time 2.53s
Wall time 1.50s
--------------------------------------------------------------
@ -417,10 +417,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -18.3972
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:46:152020ThuDec311:46:152020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.75\\HF=-0.980070205\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:152021FriJan2216:43:152021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.75\\HF=-0.980070205\\@
Total job time: 5.44s(wall), 3.60s(cpu)
Thu Dec 3 11:46:15 2020
Total job time: 4.09s(wall), 3.56s(cpu)
Fri Jan 22 16:43:16 2021
*************************************************************
* *

20
output/H2/SF-CIS/h2_sf_cis_1,80.log → output/H2/SF-CIS/h2_sf_cis_1.80.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,80.inp
qchem h2_1,80.inp_37680.0 /mnt/beegfs/tmpdir/qchem37680/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,80.inp_37680.0 /mnt/beegfs/tmpdir/qchem37680/
Running Job 1 of 1 h2_1.80.inp
qchem h2_1.80.inp_46767.0 /mnt/beegfs/tmpdir/qchem46767/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.80.inp_46767.0 /mnt/beegfs/tmpdir/qchem46767/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,80.inp_37680.0 /mnt/beegfs/tmpdir/qchem37680/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:46:16 2020
Q-Chem begins on Fri Jan 22 16:43:16 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem37680//
Scratch files written to /mnt/beegfs/tmpdir/qchem46767//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9824718586 5.45e-09
25 -0.9824718586 8.91e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.34s wall 3.00s
SCF time: CPU 2.25s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9824718586
Total energy in the final basis set = -0.9824718586
@ -362,7 +362,7 @@ $end
SETman timing summary (seconds)
CPU time 1.21s
System time 0.00s
Wall time 4.92s
Wall time 1.50s
--------------------------------------------------------------
@ -418,10 +418,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -18.9212
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:46:252020ThuDec311:46:252020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.8\\HF=-0.982471859\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:202021FriJan2216:43:202021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.8\\HF=-0.982471859\\@
Total job time: 9.21s(wall), 3.69s(cpu)
Thu Dec 3 11:46:25 2020
Total job time: 4.17s(wall), 3.59s(cpu)
Fri Jan 22 16:43:20 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_1,85.log → output/H2/SF-CIS/h2_sf_cis_1.85.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,85.inp
qchem h2_1,85.inp_37727.0 /mnt/beegfs/tmpdir/qchem37727/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,85.inp_37727.0 /mnt/beegfs/tmpdir/qchem37727/
Running Job 1 of 1 h2_1.85.inp
qchem h2_1.85.inp_46840.0 /mnt/beegfs/tmpdir/qchem46840/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.85.inp_46840.0 /mnt/beegfs/tmpdir/qchem46840/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,85.inp_37727.0 /mnt/beegfs/tmpdir/qchem37727/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:46:27 2020
Q-Chem begins on Fri Jan 22 16:43:20 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem37727//
Scratch files written to /mnt/beegfs/tmpdir/qchem46840//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -196,7 +196,7 @@ $end
25 -0.9845967313 1.22e-09
26 -0.9845967313 2.52e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.33s wall 3.00s
SCF time: CPU 2.32s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9845967313
Total energy in the final basis set = -0.9845967313
@ -362,9 +362,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.24s
CPU time 1.18s
System time 0.00s
Wall time 5.63s
Wall time 1.45s
--------------------------------------------------------------
@ -420,10 +420,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -19.4786
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:46:372020ThuDec311:46:372020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.85\\HF=-0.984596731\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:242021FriJan2216:43:242021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.85\\HF=-0.984596731\\@
Total job time: 10.33s(wall), 3.69s(cpu)
Thu Dec 3 11:46:37 2020
Total job time: 4.11s(wall), 3.62s(cpu)
Fri Jan 22 16:43:24 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_1,90.log → output/H2/SF-CIS/h2_sf_cis_1.90.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,90.inp
qchem h2_1,90.inp_37815.0 /mnt/beegfs/tmpdir/qchem37815/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,90.inp_37815.0 /mnt/beegfs/tmpdir/qchem37815/
Running Job 1 of 1 h2_1.90.inp
qchem h2_1.90.inp_46965.0 /mnt/beegfs/tmpdir/qchem46965/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.90.inp_46965.0 /mnt/beegfs/tmpdir/qchem46965/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,90.inp_37815.0 /mnt/beegfs/tmpdir/qchem37815/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:46:38 2020
Q-Chem begins on Fri Jan 22 16:43:24 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem37815//
Scratch files written to /mnt/beegfs/tmpdir/qchem46965//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9864748094 2.47e-09
25 -0.9864748094 3.88e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.28s wall 3.00s
SCF time: CPU 2.23s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9864748094
Total energy in the final basis set = -0.9864748094
@ -362,9 +362,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.22s
CPU time 1.18s
System time 0.00s
Wall time 5.55s
Wall time 1.45s
--------------------------------------------------------------
@ -420,10 +420,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -20.0682
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:46:482020ThuDec311:46:482020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.9\\HF=-0.986474809\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:282021FriJan2216:43:282021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.9\\HF=-0.986474809\\@
Total job time: 10.05s(wall), 3.63s(cpu)
Thu Dec 3 11:46:48 2020
Total job time: 4.03s(wall), 3.53s(cpu)
Fri Jan 22 16:43:28 2021
*************************************************************
* *

20
output/H2/SF-CIS/h2_sf_cis_1,95.log → output/H2/SF-CIS/h2_sf_cis_1.95.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,95.inp
qchem h2_1,95.inp_37871.0 /mnt/beegfs/tmpdir/qchem37871/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,95.inp_37871.0 /mnt/beegfs/tmpdir/qchem37871/
Running Job 1 of 1 h2_1.95.inp
qchem h2_1.95.inp_47038.0 /mnt/beegfs/tmpdir/qchem47038/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.95.inp_47038.0 /mnt/beegfs/tmpdir/qchem47038/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,95.inp_37871.0 /mnt/beegfs/tmpdir/qchem37871/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:46:50 2020
Q-Chem begins on Fri Jan 22 16:43:29 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem37871//
Scratch files written to /mnt/beegfs/tmpdir/qchem47038//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9881330764 1.58e-09
25 -0.9881330764 1.68e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.25s wall 3.00s
SCF time: CPU 2.24s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9881330764
Total energy in the final basis set = -0.9881330764
@ -363,7 +363,7 @@ $end
SETman timing summary (seconds)
CPU time 1.21s
System time 0.00s
Wall time 4.71s
Wall time 1.49s
--------------------------------------------------------------
@ -419,10 +419,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -20.6889
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:46:592020ThuDec311:46:592020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.95\\HF=-0.988133076\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:332021FriJan2216:43:332021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,1.95\\HF=-0.988133076\\@
Total job time: 9.80s(wall), 3.59s(cpu)
Thu Dec 3 11:46:59 2020
Total job time: 4.07s(wall), 3.57s(cpu)
Fri Jan 22 16:43:33 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_2,00.log → output/H2/SF-CIS/h2_sf_cis_2.00.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,00.inp
qchem h2_2,00.inp_37910.0 /mnt/beegfs/tmpdir/qchem37910/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,00.inp_37910.0 /mnt/beegfs/tmpdir/qchem37910/
Running Job 1 of 1 h2_2.00.inp
qchem h2_2.00.inp_47111.0 /mnt/beegfs/tmpdir/qchem47111/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.00.inp_47111.0 /mnt/beegfs/tmpdir/qchem47111/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,00.inp_37910.0 /mnt/beegfs/tmpdir/qchem37910/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:47:01 2020
Q-Chem begins on Fri Jan 22 16:43:33 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem37910//
Scratch files written to /mnt/beegfs/tmpdir/qchem47111//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9895957860 4.34e-09
25 -0.9895957860 2.02e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.25s wall 3.00s
SCF time: CPU 2.26s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9895957860
Total energy in the final basis set = -0.9895957860
@ -359,9 +359,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.24s
CPU time 1.19s
System time 0.00s
Wall time 4.81s
Wall time 2.18s
--------------------------------------------------------------
@ -417,10 +417,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -21.3398
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:47:092020ThuDec311:47:092020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2\\HF=-0.989595786\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:382021FriJan2216:43:382021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2\\HF=-0.989595786\\@
Total job time: 8.40s(wall), 3.61s(cpu)
Thu Dec 3 11:47:09 2020
Total job time: 4.80s(wall), 3.56s(cpu)
Fri Jan 22 16:43:38 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_2,05.log → output/H2/SF-CIS/h2_sf_cis_2.05.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,05.inp
qchem h2_2,05.inp_37971.0 /mnt/beegfs/tmpdir/qchem37971/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,05.inp_37971.0 /mnt/beegfs/tmpdir/qchem37971/
Running Job 1 of 1 h2_2.05.inp
qchem h2_2.05.inp_47184.0 /mnt/beegfs/tmpdir/qchem47184/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.05.inp_47184.0 /mnt/beegfs/tmpdir/qchem47184/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,05.inp_37971.0 /mnt/beegfs/tmpdir/qchem37971/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:47:10 2020
Q-Chem begins on Fri Jan 22 16:43:38 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem37971//
Scratch files written to /mnt/beegfs/tmpdir/qchem47184//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9908847115 2.72e-09
25 -0.9908847115 2.08e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.23s wall 2.00s
SCF time: CPU 2.23s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9908847115
Total energy in the final basis set = -0.9908847115
@ -359,9 +359,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.22s
CPU time 1.18s
System time 0.00s
Wall time 3.93s
Wall time 1.52s
--------------------------------------------------------------
@ -417,10 +417,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -22.0202
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:47:182020ThuDec311:47:182020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.05\\HF=-0.990884711\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:422021FriJan2216:43:422021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.05\\HF=-0.990884711\\@
Total job time: 7.67s(wall), 3.57s(cpu)
Thu Dec 3 11:47:18 2020
Total job time: 4.39s(wall), 3.54s(cpu)
Fri Jan 22 16:43:42 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_2,10.log → output/H2/SF-CIS/h2_sf_cis_2.10.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,10.inp
qchem h2_2,10.inp_38008.0 /mnt/beegfs/tmpdir/qchem38008/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,10.inp_38008.0 /mnt/beegfs/tmpdir/qchem38008/
Running Job 1 of 1 h2_2.10.inp
qchem h2_2.10.inp_47257.0 /mnt/beegfs/tmpdir/qchem47257/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.10.inp_47257.0 /mnt/beegfs/tmpdir/qchem47257/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,10.inp_38008.0 /mnt/beegfs/tmpdir/qchem38008/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:47:19 2020
Q-Chem begins on Fri Jan 22 16:43:42 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38008//
Scratch files written to /mnt/beegfs/tmpdir/qchem47257//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9920193734 3.30e-09
25 -0.9920193734 2.44e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.24s wall 3.00s
SCF time: CPU 2.24s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9920193734
Total energy in the final basis set = -0.9920193734
@ -359,9 +359,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.20s
CPU time 1.16s
System time 0.00s
Wall time 6.39s
Wall time 2.08s
--------------------------------------------------------------
@ -417,10 +417,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -22.7295
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:47:302020ThuDec311:47:302020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.1\\HF=-0.992019373\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:472021FriJan2216:43:472021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.1\\HF=-0.992019373\\@
Total job time: 10.48s(wall), 3.55s(cpu)
Thu Dec 3 11:47:30 2020
Total job time: 5.07s(wall), 3.52s(cpu)
Fri Jan 22 16:43:47 2021
*************************************************************
* *

20
output/H2/SF-CIS/h2_sf_cis_2,15.log → output/H2/SF-CIS/h2_sf_cis_2.15.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,15.inp
qchem h2_2,15.inp_38054.0 /mnt/beegfs/tmpdir/qchem38054/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,15.inp_38054.0 /mnt/beegfs/tmpdir/qchem38054/
Running Job 1 of 1 h2_2.15.inp
qchem h2_2.15.inp_47334.0 /mnt/beegfs/tmpdir/qchem47334/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.15.inp_47334.0 /mnt/beegfs/tmpdir/qchem47334/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,15.inp_38054.0 /mnt/beegfs/tmpdir/qchem38054/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:47:31 2020
Q-Chem begins on Fri Jan 22 16:43:48 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38054//
Scratch files written to /mnt/beegfs/tmpdir/qchem47334//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9930172483 2.32e-09
25 -0.9930172483 2.20e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.24s wall 3.00s
SCF time: CPU 2.23s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9930172483
Total energy in the final basis set = -0.9930172483
@ -360,7 +360,7 @@ $end
SETman timing summary (seconds)
CPU time 1.02s
System time 0.00s
Wall time 2.24s
Wall time 1.47s
--------------------------------------------------------------
@ -416,10 +416,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -23.4672
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:47:372020ThuDec311:47:372020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.15\\HF=-0.993017248\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:522021FriJan2216:43:522021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.15\\HF=-0.993017248\\@
Total job time: 6.49s(wall), 3.38s(cpu)
Thu Dec 3 11:47:37 2020
Total job time: 4.23s(wall), 3.38s(cpu)
Fri Jan 22 16:43:52 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_2,20.log → output/H2/SF-CIS/h2_sf_cis_2.20.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,20.inp
qchem h2_2,20.inp_38108.0 /mnt/beegfs/tmpdir/qchem38108/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,20.inp_38108.0 /mnt/beegfs/tmpdir/qchem38108/
Running Job 1 of 1 h2_2.20.inp
qchem h2_2.20.inp_47416.0 /mnt/beegfs/tmpdir/qchem47416/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.20.inp_47416.0 /mnt/beegfs/tmpdir/qchem47416/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,20.inp_38108.0 /mnt/beegfs/tmpdir/qchem38108/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:47:37 2020
Q-Chem begins on Fri Jan 22 16:43:52 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38108//
Scratch files written to /mnt/beegfs/tmpdir/qchem47416//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9938939614 1.76e-09
25 -0.9938939614 2.90e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.23s wall 2.00s
SCF time: CPU 2.25s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9938939614
Total energy in the final basis set = -0.9938939614
@ -357,9 +357,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.04s
CPU time 1.06s
System time 0.00s
Wall time 1.62s
Wall time 1.67s
--------------------------------------------------------------
@ -415,10 +415,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -24.2329
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:47:422020ThuDec311:47:422020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.2\\HF=-0.993893961\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:43:572021FriJan2216:43:572021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.2\\HF=-0.993893961\\@
Total job time: 4.31s(wall), 3.39s(cpu)
Thu Dec 3 11:47:42 2020
Total job time: 4.55s(wall), 3.43s(cpu)
Fri Jan 22 16:43:57 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_2,25.log → output/H2/SF-CIS/h2_sf_cis_2.25.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,25.inp
qchem h2_2,25.inp_38147.0 /mnt/beegfs/tmpdir/qchem38147/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,25.inp_38147.0 /mnt/beegfs/tmpdir/qchem38147/
Running Job 1 of 1 h2_2.25.inp
qchem h2_2.25.inp_47741.0 /mnt/beegfs/tmpdir/qchem47741/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.25.inp_47741.0 /mnt/beegfs/tmpdir/qchem47741/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,25.inp_38147.0 /mnt/beegfs/tmpdir/qchem38147/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:47:42 2020
Q-Chem begins on Fri Jan 22 16:43:57 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38147//
Scratch files written to /mnt/beegfs/tmpdir/qchem47741//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9946634662 2.48e-09
25 -0.9946634662 4.90e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.21s wall 3.00s
SCF time: CPU 2.22s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9946634662
Total energy in the final basis set = -0.9946634662
@ -356,9 +356,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.06s
CPU time 1.04s
System time 0.00s
Wall time 3.67s
Wall time 1.69s
--------------------------------------------------------------
@ -414,10 +414,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -25.0260
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:47:482020ThuDec311:47:482020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.25\\HF=-0.994663466\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:012021FriJan2216:44:012021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.25\\HF=-0.994663466\\@
Total job time: 6.57s(wall), 3.39s(cpu)
Thu Dec 3 11:47:48 2020
Total job time: 4.39s(wall), 3.37s(cpu)
Fri Jan 22 16:44:01 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_2,30.log → output/H2/SF-CIS/h2_sf_cis_2.30.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,30.inp
qchem h2_2,30.inp_38188.0 /mnt/beegfs/tmpdir/qchem38188/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,30.inp_38188.0 /mnt/beegfs/tmpdir/qchem38188/
Running Job 1 of 1 h2_2.30.inp
qchem h2_2.30.inp_47814.0 /mnt/beegfs/tmpdir/qchem47814/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.30.inp_47814.0 /mnt/beegfs/tmpdir/qchem47814/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,30.inp_38188.0 /mnt/beegfs/tmpdir/qchem38188/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:47:50 2020
Q-Chem begins on Fri Jan 22 16:44:01 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38188//
Scratch files written to /mnt/beegfs/tmpdir/qchem47814//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9953382089 1.73e-08
24 -0.9953382089 5.11e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.13s wall 3.00s
SCF time: CPU 2.16s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9953382089
Total energy in the final basis set = -0.9953382089
@ -355,9 +355,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.06s
CPU time 1.03s
System time 0.00s
Wall time 5.14s
Wall time 1.70s
--------------------------------------------------------------
@ -413,10 +413,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -25.8462
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:48:002020ThuDec311:48:002020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.3\\HF=-0.995338209\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:062021FriJan2216:44:062021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.3\\HF=-0.995338209\\@
Total job time: 10.46s(wall), 3.31s(cpu)
Thu Dec 3 11:48:00 2020
Total job time: 4.71s(wall), 3.32s(cpu)
Fri Jan 22 16:44:06 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_2,35.log → output/H2/SF-CIS/h2_sf_cis_2.35.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,35.inp
qchem h2_2,35.inp_38248.0 /mnt/beegfs/tmpdir/qchem38248/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,35.inp_38248.0 /mnt/beegfs/tmpdir/qchem38248/
Running Job 1 of 1 h2_2.35.inp
qchem h2_2.35.inp_47938.0 /mnt/beegfs/tmpdir/qchem47938/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.35.inp_47938.0 /mnt/beegfs/tmpdir/qchem47938/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,35.inp_38248.0 /mnt/beegfs/tmpdir/qchem38248/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:48:01 2020
Q-Chem begins on Fri Jan 22 16:44:06 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38248//
Scratch files written to /mnt/beegfs/tmpdir/qchem47938//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9959292797 1.86e-09
25 -0.9959292797 2.68e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.23s wall 2.00s
SCF time: CPU 2.24s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9959292797
Total energy in the final basis set = -0.9959292797
@ -356,9 +356,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.04s
CPU time 1.02s
System time 0.00s
Wall time 1.55s
Wall time 1.65s
--------------------------------------------------------------
@ -414,10 +414,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -26.6930
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:48:072020ThuDec311:48:072020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.35\\HF=-0.99592928\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:112021FriJan2216:44:112021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.35\\HF=-0.99592928\\@
Total job time: 5.67s(wall), 3.40s(cpu)
Thu Dec 3 11:48:07 2020
Total job time: 4.38s(wall), 3.38s(cpu)
Fri Jan 22 16:44:11 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_2,40.log → output/H2/SF-CIS/h2_sf_cis_2.40.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,40.inp
qchem h2_2,40.inp_38285.0 /mnt/beegfs/tmpdir/qchem38285/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,40.inp_38285.0 /mnt/beegfs/tmpdir/qchem38285/
Running Job 1 of 1 h2_2.40.inp
qchem h2_2.40.inp_48011.0 /mnt/beegfs/tmpdir/qchem48011/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.40.inp_48011.0 /mnt/beegfs/tmpdir/qchem48011/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,40.inp_38285.0 /mnt/beegfs/tmpdir/qchem38285/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:48:07 2020
Q-Chem begins on Fri Jan 22 16:44:11 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38285//
Scratch files written to /mnt/beegfs/tmpdir/qchem48011//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9964465495 2.58e-09
25 -0.9964465495 3.92e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.24s wall 2.00s
SCF time: CPU 2.26s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9964465495
Total energy in the final basis set = -0.9964465495
@ -356,9 +356,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.05s
CPU time 1.03s
System time 0.00s
Wall time 4.32s
Wall time 1.41s
--------------------------------------------------------------
@ -414,10 +414,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -27.5662
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:48:152020ThuDec311:48:152020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.4\\HF=-0.99644655\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:152021FriJan2216:44:152021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.4\\HF=-0.99644655\\@
Total job time: 7.98s(wall), 3.42s(cpu)
Thu Dec 3 11:48:15 2020
Total job time: 4.20s(wall), 3.40s(cpu)
Fri Jan 22 16:44:15 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_2,45.log → output/H2/SF-CIS/h2_sf_cis_2.45.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,45.inp
qchem h2_2,45.inp_38322.0 /mnt/beegfs/tmpdir/qchem38322/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,45.inp_38322.0 /mnt/beegfs/tmpdir/qchem38322/
Running Job 1 of 1 h2_2.45.inp
qchem h2_2.45.inp_48084.0 /mnt/beegfs/tmpdir/qchem48084/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.45.inp_48084.0 /mnt/beegfs/tmpdir/qchem48084/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,45.inp_38322.0 /mnt/beegfs/tmpdir/qchem38322/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:48:17 2020
Q-Chem begins on Fri Jan 22 16:44:15 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38322//
Scratch files written to /mnt/beegfs/tmpdir/qchem48084//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9968987943 1.48e-09
25 -0.9968987943 9.75e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 2.23s wall 3.00s
SCF time: CPU 2.26s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9968987943
Total energy in the final basis set = -0.9968987943
@ -355,9 +355,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.06s
CPU time 1.03s
System time 0.00s
Wall time 2.96s
Wall time 1.30s
--------------------------------------------------------------
@ -413,10 +413,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -28.4653
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:48:242020ThuDec311:48:242020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.45\\HF=-0.996898794\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:192021FriJan2216:44:192021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.45\\HF=-0.996898794\\@
Total job time: 7.64s(wall), 3.42s(cpu)
Thu Dec 3 11:48:24 2020
Total job time: 3.99s(wall), 3.40s(cpu)
Fri Jan 22 16:44:19 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_2,50.log → output/H2/SF-CIS/h2_sf_cis_2.50.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,50.inp
qchem h2_2,50.inp_38385.0 /mnt/beegfs/tmpdir/qchem38385/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,50.inp_38385.0 /mnt/beegfs/tmpdir/qchem38385/
Running Job 1 of 1 h2_2.50.inp
qchem h2_2.50.inp_48161.0 /mnt/beegfs/tmpdir/qchem48161/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.50.inp_48161.0 /mnt/beegfs/tmpdir/qchem48161/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,50.inp_38385.0 /mnt/beegfs/tmpdir/qchem38385/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:48:25 2020
Q-Chem begins on Fri Jan 22 16:44:20 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38385//
Scratch files written to /mnt/beegfs/tmpdir/qchem48161//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9972938077 1.72e-09
25 -0.9972938077 1.20e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.22s wall 2.00s
SCF time: CPU 2.24s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9972938077
Total energy in the final basis set = -0.9972938077
@ -352,9 +352,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.04s
CPU time 1.02s
System time 0.00s
Wall time 1.87s
Wall time 1.37s
--------------------------------------------------------------
@ -410,10 +410,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -29.3902
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:48:292020ThuDec311:48:292020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.5\\HF=-0.997293808\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:242021FriJan2216:44:242021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.5\\HF=-0.997293808\\@
Total job time: 4.77s(wall), 3.38s(cpu)
Thu Dec 3 11:48:29 2020
Total job time: 3.99s(wall), 3.37s(cpu)
Fri Jan 22 16:44:24 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_2,55.log → output/H2/SF-CIS/h2_sf_cis_2.55.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,55.inp
qchem h2_2,55.inp_38422.0 /mnt/beegfs/tmpdir/qchem38422/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,55.inp_38422.0 /mnt/beegfs/tmpdir/qchem38422/
Running Job 1 of 1 h2_2.55.inp
qchem h2_2.55.inp_48234.0 /mnt/beegfs/tmpdir/qchem48234/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.55.inp_48234.0 /mnt/beegfs/tmpdir/qchem48234/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,55.inp_38422.0 /mnt/beegfs/tmpdir/qchem38422/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:48:30 2020
Q-Chem begins on Fri Jan 22 16:44:24 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38422//
Scratch files written to /mnt/beegfs/tmpdir/qchem48234//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9976385041 1.36e-09
25 -0.9976385041 1.55e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.16s wall 2.00s
SCF time: CPU 2.20s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9976385041
Total energy in the final basis set = -0.9976385041
@ -351,9 +351,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.01s
CPU time 1.03s
System time 0.00s
Wall time 1.36s
Wall time 1.27s
--------------------------------------------------------------
@ -409,10 +409,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -30.3405
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:48:342020ThuDec311:48:342020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.55\\HF=-0.997638504\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:282021FriJan2216:44:282021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.55\\HF=-0.997638504\\@
Total job time: 3.91s(wall), 3.30s(cpu)
Thu Dec 3 11:48:34 2020
Total job time: 3.87s(wall), 3.34s(cpu)
Fri Jan 22 16:44:28 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_2,60.log → output/H2/SF-CIS/h2_sf_cis_2.60.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,60.inp
qchem h2_2,60.inp_38460.0 /mnt/beegfs/tmpdir/qchem38460/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,60.inp_38460.0 /mnt/beegfs/tmpdir/qchem38460/
Running Job 1 of 1 h2_2.60.inp
qchem h2_2.60.inp_48307.0 /mnt/beegfs/tmpdir/qchem48307/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.60.inp_48307.0 /mnt/beegfs/tmpdir/qchem48307/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,60.inp_38460.0 /mnt/beegfs/tmpdir/qchem38460/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:48:34 2020
Q-Chem begins on Fri Jan 22 16:44:28 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38460//
Scratch files written to /mnt/beegfs/tmpdir/qchem48307//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9979390112 1.55e-09
25 -0.9979390112 5.18e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 2.19s wall 2.00s
SCF time: CPU 2.20s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9979390112
Total energy in the final basis set = -0.9979390112
@ -351,9 +351,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.04s
CPU time 1.01s
System time 0.00s
Wall time 2.55s
Wall time 1.26s
--------------------------------------------------------------
@ -409,10 +409,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -31.3161
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:48:402020ThuDec311:48:402020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.6\\HF=-0.997939011\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:322021FriJan2216:44:322021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.6\\HF=-0.997939011\\@
Total job time: 6.20s(wall), 3.35s(cpu)
Thu Dec 3 11:48:40 2020
Total job time: 3.83s(wall), 3.34s(cpu)
Fri Jan 22 16:44:32 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_2,65.log → output/H2/SF-CIS/h2_sf_cis_2.65.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,65.inp
qchem h2_2,65.inp_38497.0 /mnt/beegfs/tmpdir/qchem38497/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,65.inp_38497.0 /mnt/beegfs/tmpdir/qchem38497/
Running Job 1 of 1 h2_2.65.inp
qchem h2_2.65.inp_48380.0 /mnt/beegfs/tmpdir/qchem48380/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.65.inp_48380.0 /mnt/beegfs/tmpdir/qchem48380/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,65.inp_38497.0 /mnt/beegfs/tmpdir/qchem38497/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:48:40 2020
Q-Chem begins on Fri Jan 22 16:44:32 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38497//
Scratch files written to /mnt/beegfs/tmpdir/qchem48380//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -195,7 +195,7 @@ $end
24 -0.9982007545 1.38e-09
25 -0.9982007545 3.79e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 2.18s wall 2.00s
SCF time: CPU 2.19s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9982007545
Total energy in the final basis set = -0.9982007545
@ -351,9 +351,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.00s
CPU time 0.99s
System time 0.00s
Wall time 2.07s
Wall time 1.32s
--------------------------------------------------------------
@ -409,10 +409,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.3167
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:48:452020ThuDec311:48:452020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.65\\HF=-0.998200754\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:362021FriJan2216:44:362021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.65\\HF=-0.998200754\\@
Total job time: 4.83s(wall), 3.30s(cpu)
Thu Dec 3 11:48:45 2020
Total job time: 3.86s(wall), 3.29s(cpu)
Fri Jan 22 16:44:36 2021
*************************************************************
* *

18
output/H2/SF-CIS/h2_sf_cis_2,70.log → output/H2/SF-CIS/h2_sf_cis_2.70.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,70.inp
qchem h2_2,70.inp_38536.0 /mnt/beegfs/tmpdir/qchem38536/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,70.inp_38536.0 /mnt/beegfs/tmpdir/qchem38536/
Running Job 1 of 1 h2_2.70.inp
qchem h2_2.70.inp_48453.0 /mnt/beegfs/tmpdir/qchem48453/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.70.inp_48453.0 /mnt/beegfs/tmpdir/qchem48453/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,70.inp_38536.0 /mnt/beegfs/tmpdir/qchem38536/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:48:45 2020
Q-Chem begins on Fri Jan 22 16:44:36 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38536//
Scratch files written to /mnt/beegfs/tmpdir/qchem48453//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -353,7 +353,7 @@ $end
SETman timing summary (seconds)
CPU time 0.98s
System time 0.00s
Wall time 2.61s
Wall time 1.30s
--------------------------------------------------------------
@ -409,10 +409,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -33.3419
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:48:512020ThuDec311:48:512020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.7\\HF=-0.998428532\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:402021FriJan2216:44:402021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.7\\HF=-0.998428532\\@
Total job time: 5.30s(wall), 3.29s(cpu)
Thu Dec 3 11:48:51 2020
Total job time: 3.85s(wall), 3.29s(cpu)
Fri Jan 22 16:44:40 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_2,75.log → output/H2/SF-CIS/h2_sf_cis_2.75.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,75.inp
qchem h2_2,75.inp_38573.0 /mnt/beegfs/tmpdir/qchem38573/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,75.inp_38573.0 /mnt/beegfs/tmpdir/qchem38573/
Running Job 1 of 1 h2_2.75.inp
qchem h2_2.75.inp_48526.0 /mnt/beegfs/tmpdir/qchem48526/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.75.inp_48526.0 /mnt/beegfs/tmpdir/qchem48526/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,75.inp_38573.0 /mnt/beegfs/tmpdir/qchem38573/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:48:51 2020
Q-Chem begins on Fri Jan 22 16:44:40 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38573//
Scratch files written to /mnt/beegfs/tmpdir/qchem48526//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9986265821 4.10e-09
24 -0.9986265821 8.37e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.05s wall 2.00s
SCF time: CPU 2.09s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9986265821
Total energy in the final basis set = -0.9986265821
@ -350,9 +350,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.99s
CPU time 0.96s
System time 0.00s
Wall time 1.38s
Wall time 1.23s
--------------------------------------------------------------
@ -408,10 +408,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -34.3917
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:48:552020ThuDec311:48:552020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.75\\HF=-0.998626582\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:432021FriJan2216:44:432021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.75\\HF=-0.998626582\\@
Total job time: 4.02s(wall), 3.17s(cpu)
Thu Dec 3 11:48:55 2020
Total job time: 3.70s(wall), 3.17s(cpu)
Fri Jan 22 16:44:43 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_2,80.log → output/H2/SF-CIS/h2_sf_cis_2.80.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,80.inp
qchem h2_2,80.inp_38610.0 /mnt/beegfs/tmpdir/qchem38610/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,80.inp_38610.0 /mnt/beegfs/tmpdir/qchem38610/
Running Job 1 of 1 h2_2.80.inp
qchem h2_2.80.inp_48599.0 /mnt/beegfs/tmpdir/qchem48599/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.80.inp_48599.0 /mnt/beegfs/tmpdir/qchem48599/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,80.inp_38610.0 /mnt/beegfs/tmpdir/qchem38610/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:48:56 2020
Q-Chem begins on Fri Jan 22 16:44:44 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38610//
Scratch files written to /mnt/beegfs/tmpdir/qchem48599//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9987986431 6.67e-09
24 -0.9987986431 8.47e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.06s wall 2.00s
SCF time: CPU 2.07s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9987986431
Total energy in the final basis set = -0.9987986431
@ -353,9 +353,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.03s
CPU time 0.98s
System time 0.00s
Wall time 4.95s
Wall time 1.33s
--------------------------------------------------------------
@ -411,10 +411,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -35.4655
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:49:042020ThuDec311:49:042020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.8\\HF=-0.998798643\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:472021FriJan2216:44:472021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.8\\HF=-0.998798643\\@
Total job time: 8.09s(wall), 3.21s(cpu)
Thu Dec 3 11:49:04 2020
Total job time: 3.74s(wall), 3.17s(cpu)
Fri Jan 22 16:44:47 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_2,85.log → output/H2/SF-CIS/h2_sf_cis_2.85.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,85.inp
qchem h2_2,85.inp_38650.0 /mnt/beegfs/tmpdir/qchem38650/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,85.inp_38650.0 /mnt/beegfs/tmpdir/qchem38650/
Running Job 1 of 1 h2_2.85.inp
qchem h2_2.85.inp_48668.0 /mnt/beegfs/tmpdir/qchem48668/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.85.inp_48668.0 /mnt/beegfs/tmpdir/qchem48668/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,85.inp_38650.0 /mnt/beegfs/tmpdir/qchem38650/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:49:05 2020
Q-Chem begins on Fri Jan 22 16:44:48 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38650//
Scratch files written to /mnt/beegfs/tmpdir/qchem48668//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9989480077 6.94e-09
24 -0.9989480077 5.55e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.04s wall 3.00s
SCF time: CPU 2.04s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9989480077
Total energy in the final basis set = -0.9989480077
@ -364,9 +364,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.98s
CPU time 0.95s
System time 0.00s
Wall time 2.20s
Wall time 1.20s
--------------------------------------------------------------
@ -422,10 +422,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -36.5630
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:49:122020ThuDec311:49:122020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.85\\HF=-0.998948008\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:512021FriJan2216:44:512021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.85\\HF=-0.998948008\\@
Total job time: 7.37s(wall), 3.15s(cpu)
Thu Dec 3 11:49:12 2020
Total job time: 3.57s(wall), 3.10s(cpu)
Fri Jan 22 16:44:51 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_2,90.log → output/H2/SF-CIS/h2_sf_cis_2.90.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,90.inp
qchem h2_2,90.inp_38687.0 /mnt/beegfs/tmpdir/qchem38687/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,90.inp_38687.0 /mnt/beegfs/tmpdir/qchem38687/
Running Job 1 of 1 h2_2.90.inp
qchem h2_2.90.inp_48752.0 /mnt/beegfs/tmpdir/qchem48752/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.90.inp_48752.0 /mnt/beegfs/tmpdir/qchem48752/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,90.inp_38687.0 /mnt/beegfs/tmpdir/qchem38687/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:49:13 2020
Q-Chem begins on Fri Jan 22 16:44:51 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38687//
Scratch files written to /mnt/beegfs/tmpdir/qchem48752//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9990775694 6.78e-09
24 -0.9990775694 5.36e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.04s wall 2.00s
SCF time: CPU 2.05s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9990775694
Total energy in the final basis set = -0.9990775694
@ -366,9 +366,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.97s
CPU time 0.94s
System time 0.00s
Wall time 4.59s
Wall time 1.23s
--------------------------------------------------------------
@ -424,10 +424,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -37.6841
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:49:232020ThuDec311:49:232020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.9\\HF=-0.999077569\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:552021FriJan2216:44:552021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.9\\HF=-0.999077569\\@
Total job time: 9.92s(wall), 3.14s(cpu)
Thu Dec 3 11:49:23 2020
Total job time: 3.60s(wall), 3.10s(cpu)
Fri Jan 22 16:44:55 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_2,95.log → output/H2/SF-CIS/h2_sf_cis_2.95.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_2,95.inp
qchem h2_2,95.inp_38732.0 /mnt/beegfs/tmpdir/qchem38732/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2,95.inp_38732.0 /mnt/beegfs/tmpdir/qchem38732/
Running Job 1 of 1 h2_2.95.inp
qchem h2_2.95.inp_48825.0 /mnt/beegfs/tmpdir/qchem48825/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_2.95.inp_48825.0 /mnt/beegfs/tmpdir/qchem48825/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_2,95.inp_38732.0 /mnt/beegfs/tmpdir/qchem38732/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:49:24 2020
Q-Chem begins on Fri Jan 22 16:44:55 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38732//
Scratch files written to /mnt/beegfs/tmpdir/qchem48825//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9991898698 6.01e-09
24 -0.9991898698 3.52e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 2.01s wall 3.00s
SCF time: CPU 2.01s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9991898698
Total energy in the final basis set = -0.9991898698
@ -367,9 +367,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.94s
CPU time 0.93s
System time 0.00s
Wall time 4.52s
Wall time 1.21s
--------------------------------------------------------------
@ -425,10 +425,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -38.8282
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:49:322020ThuDec311:49:322020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.95\\HF=-0.99918987\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:44:592021FriJan2216:44:592021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,2.95\\HF=-0.99918987\\@
Total job time: 7.98s(wall), 3.08s(cpu)
Thu Dec 3 11:49:32 2020
Total job time: 3.56s(wall), 3.06s(cpu)
Fri Jan 22 16:44:59 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_3,00.log → output/H2/SF-CIS/h2_sf_cis_3.00.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,00.inp
qchem h2_3,00.inp_38769.0 /mnt/beegfs/tmpdir/qchem38769/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,00.inp_38769.0 /mnt/beegfs/tmpdir/qchem38769/
Running Job 1 of 1 h2_3.00.inp
qchem h2_3.00.inp_48898.0 /mnt/beegfs/tmpdir/qchem48898/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.00.inp_48898.0 /mnt/beegfs/tmpdir/qchem48898/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,00.inp_38769.0 /mnt/beegfs/tmpdir/qchem38769/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:49:34 2020
Q-Chem begins on Fri Jan 22 16:44:59 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38769//
Scratch files written to /mnt/beegfs/tmpdir/qchem48898//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9992871362 5.44e-09
24 -0.9992871362 2.94e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.97s wall 3.00s
SCF time: CPU 1.98s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9992871362
Total energy in the final basis set = -0.9992871362
@ -367,9 +367,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.94s
CPU time 0.97s
System time 0.00s
Wall time 4.76s
Wall time 1.25s
--------------------------------------------------------------
@ -425,10 +425,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -39.9952
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:49:442020ThuDec311:49:442020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3\\HF=-0.999287136\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:022021FriJan2216:45:022021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3\\HF=-0.999287136\\@
Total job time: 9.85s(wall), 3.04s(cpu)
Thu Dec 3 11:49:44 2020
Total job time: 3.61s(wall), 3.07s(cpu)
Fri Jan 22 16:45:02 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_3,05.log → output/H2/SF-CIS/h2_sf_cis_3.05.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,05.inp
qchem h2_3,05.inp_38806.0 /mnt/beegfs/tmpdir/qchem38806/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,05.inp_38806.0 /mnt/beegfs/tmpdir/qchem38806/
Running Job 1 of 1 h2_3.05.inp
qchem h2_3.05.inp_49107.0 /mnt/beegfs/tmpdir/qchem49107/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.05.inp_49107.0 /mnt/beegfs/tmpdir/qchem49107/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,05.inp_38806.0 /mnt/beegfs/tmpdir/qchem38806/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:49:45 2020
Q-Chem begins on Fri Jan 22 16:45:03 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38806//
Scratch files written to /mnt/beegfs/tmpdir/qchem49107//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9993713186 2.88e-09
24 -0.9993713186 5.46e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.97s wall 3.00s
SCF time: CPU 2.03s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9993713186
Total energy in the final basis set = -0.9993713186
@ -366,9 +366,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.93s
CPU time 0.94s
System time 0.00s
Wall time 4.09s
Wall time 1.18s
--------------------------------------------------------------
@ -424,10 +424,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -41.1848
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:49:542020ThuDec311:49:542020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.05\\HF=-0.999371319\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:062021FriJan2216:45:062021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.05\\HF=-0.999371319\\@
Total job time: 9.26s(wall), 3.03s(cpu)
Thu Dec 3 11:49:54 2020
Total job time: 3.56s(wall), 3.10s(cpu)
Fri Jan 22 16:45:06 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_3,10.log → output/H2/SF-CIS/h2_sf_cis_3.10.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,10.inp
qchem h2_3,10.inp_38878.0 /mnt/beegfs/tmpdir/qchem38878/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,10.inp_38878.0 /mnt/beegfs/tmpdir/qchem38878/
Running Job 1 of 1 h2_3.10.inp
qchem h2_3.10.inp_328.0 /mnt/beegfs/tmpdir/qchem328/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.10.inp_328.0 /mnt/beegfs/tmpdir/qchem328/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,10.inp_38878.0 /mnt/beegfs/tmpdir/qchem38878/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:49:55 2020
Q-Chem begins on Fri Jan 22 16:45:06 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38878//
Scratch files written to /mnt/beegfs/tmpdir/qchem328//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9994441223 4.07e-09
24 -0.9994441223 3.58e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.98s wall 3.00s
SCF time: CPU 2.01s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9994441223
Total energy in the final basis set = -0.9994441223
@ -366,9 +366,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.90s
CPU time 0.92s
System time 0.00s
Wall time 1.71s
Wall time 1.13s
--------------------------------------------------------------
@ -424,10 +424,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -42.3968
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:49:592020ThuDec311:49:592020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.1\\HF=-0.999444122\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:102021FriJan2216:45:102021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.1\\HF=-0.999444122\\@
Total job time: 4.81s(wall), 3.00s(cpu)
Thu Dec 3 11:49:59 2020
Total job time: 3.49s(wall), 3.04s(cpu)
Fri Jan 22 16:45:10 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_3,15.log → output/H2/SF-CIS/h2_sf_cis_3.15.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,15.inp
qchem h2_3,15.inp_38966.0 /mnt/beegfs/tmpdir/qchem38966/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,15.inp_38966.0 /mnt/beegfs/tmpdir/qchem38966/
Running Job 1 of 1 h2_3.15.inp
qchem h2_3.15.inp_410.0 /mnt/beegfs/tmpdir/qchem410/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.15.inp_410.0 /mnt/beegfs/tmpdir/qchem410/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,15.inp_38966.0 /mnt/beegfs/tmpdir/qchem38966/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:50:00 2020
Q-Chem begins on Fri Jan 22 16:45:10 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem38966//
Scratch files written to /mnt/beegfs/tmpdir/qchem410//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9995070373 4.24e-09
24 -0.9995070373 4.45e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.94s wall 2.00s
SCF time: CPU 1.93s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9995070373
Total energy in the final basis set = -0.9995070373
@ -363,9 +363,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.91s
CPU time 0.87s
System time 0.00s
Wall time 3.36s
Wall time 1.10s
--------------------------------------------------------------
@ -421,10 +421,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -43.6310
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:50:062020ThuDec311:50:062020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.15\\HF=-0.999507037\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:132021FriJan2216:45:132021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.15\\HF=-0.999507037\\@
Total job time: 6.21s(wall), 2.96s(cpu)
Thu Dec 3 11:50:06 2020
Total job time: 3.34s(wall), 2.91s(cpu)
Fri Jan 22 16:45:13 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_3,20.log → output/H2/SF-CIS/h2_sf_cis_3.20.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,20.inp
qchem h2_3,20.inp_39056.0 /mnt/beegfs/tmpdir/qchem39056/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,20.inp_39056.0 /mnt/beegfs/tmpdir/qchem39056/
Running Job 1 of 1 h2_3.20.inp
qchem h2_3.20.inp_503.0 /mnt/beegfs/tmpdir/qchem503/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.20.inp_503.0 /mnt/beegfs/tmpdir/qchem503/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,20.inp_39056.0 /mnt/beegfs/tmpdir/qchem39056/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:50:07 2020
Q-Chem begins on Fri Jan 22 16:45:13 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39056//
Scratch files written to /mnt/beegfs/tmpdir/qchem503//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9995613648 3.81e-09
24 -0.9995613648 5.04e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.89s wall 2.00s
SCF time: CPU 1.90s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9995613648
Total energy in the final basis set = -0.9995613648
@ -364,9 +364,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.90s
CPU time 0.88s
System time 0.00s
Wall time 2.90s
Wall time 1.23s
--------------------------------------------------------------
@ -422,10 +422,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -44.8872
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:50:142020ThuDec311:50:142020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.2\\HF=-0.999561365\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:172021FriJan2216:45:172021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.2\\HF=-0.999561365\\@
Total job time: 6.81s(wall), 2.92s(cpu)
Thu Dec 3 11:50:14 2020
Total job time: 3.76s(wall), 2.90s(cpu)
Fri Jan 22 16:45:17 2021
*************************************************************
* *

20
output/H2/SF-CIS/h2_sf_cis_3,25.log → output/H2/SF-CIS/h2_sf_cis_3.25.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,25.inp
qchem h2_3,25.inp_39095.0 /mnt/beegfs/tmpdir/qchem39095/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,25.inp_39095.0 /mnt/beegfs/tmpdir/qchem39095/
Running Job 1 of 1 h2_3.25.inp
qchem h2_3.25.inp_578.0 /mnt/beegfs/tmpdir/qchem578/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.25.inp_578.0 /mnt/beegfs/tmpdir/qchem578/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,25.inp_39095.0 /mnt/beegfs/tmpdir/qchem39095/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:50:15 2020
Q-Chem begins on Fri Jan 22 16:45:17 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39095//
Scratch files written to /mnt/beegfs/tmpdir/qchem578//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -364,9 +364,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.81s
CPU time 0.85s
System time 0.00s
Wall time 1.13s
Wall time 1.47s
--------------------------------------------------------------
@ -422,10 +422,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -46.1653
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:50:192020ThuDec311:50:192020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.25\\HF=-0.99960824\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:212021FriJan2216:45:212021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.25\\HF=-0.99960824\\@
Total job time: 4.04s(wall), 2.76s(cpu)
Thu Dec 3 11:50:19 2020
Total job time: 4.10s(wall), 2.80s(cpu)
Fri Jan 22 16:45:21 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_3,30.log → output/H2/SF-CIS/h2_sf_cis_3.30.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,30.inp
qchem h2_3,30.inp_39133.0 /mnt/beegfs/tmpdir/qchem39133/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,30.inp_39133.0 /mnt/beegfs/tmpdir/qchem39133/
Running Job 1 of 1 h2_3.30.inp
qchem h2_3.30.inp_666.0 /mnt/beegfs/tmpdir/qchem666/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.30.inp_666.0 /mnt/beegfs/tmpdir/qchem666/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,30.inp_39133.0 /mnt/beegfs/tmpdir/qchem39133/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:50:20 2020
Q-Chem begins on Fri Jan 22 16:45:22 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39133//
Scratch files written to /mnt/beegfs/tmpdir/qchem666//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9996486533 3.52e-09
24 -0.9996486533 6.13e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.82s wall 2.00s
SCF time: CPU 1.84s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9996486533
Total energy in the final basis set = -0.9996486533
@ -365,9 +365,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.82s
CPU time 0.85s
System time 0.00s
Wall time 1.31s
Wall time 1.68s
--------------------------------------------------------------
@ -423,10 +423,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -47.4651
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:50:252020ThuDec311:50:252020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.3\\HF=-0.999648653\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:262021FriJan2216:45:262021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.3\\HF=-0.999648653\\@
Total job time: 4.95s(wall), 2.76s(cpu)
Thu Dec 3 11:50:25 2020
Total job time: 4.14s(wall), 2.81s(cpu)
Fri Jan 22 16:45:26 2021
*************************************************************
* *

20
output/H2/SF-CIS/h2_sf_cis_3,35.log → output/H2/SF-CIS/h2_sf_cis_3.35.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,35.inp
qchem h2_3,35.inp_39178.0 /mnt/beegfs/tmpdir/qchem39178/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,35.inp_39178.0 /mnt/beegfs/tmpdir/qchem39178/
Running Job 1 of 1 h2_3.35.inp
qchem h2_3.35.inp_741.0 /mnt/beegfs/tmpdir/qchem741/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.35.inp_741.0 /mnt/beegfs/tmpdir/qchem741/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,35.inp_39178.0 /mnt/beegfs/tmpdir/qchem39178/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:50:25 2020
Q-Chem begins on Fri Jan 22 16:45:26 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39178//
Scratch files written to /mnt/beegfs/tmpdir/qchem741//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9996834678 8.19e-09
24 -0.9996834678 7.67e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.82s wall 2.00s
SCF time: CPU 1.84s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9996834678
Total energy in the final basis set = -0.9996834678
@ -368,7 +368,7 @@ $end
SETman timing summary (seconds)
CPU time 0.83s
System time 0.00s
Wall time 2.43s
Wall time 1.47s
--------------------------------------------------------------
@ -424,10 +424,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -48.7865
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:50:312020ThuDec311:50:312020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.35\\HF=-0.999683468\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:302021FriJan2216:45:302021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.35\\HF=-0.999683468\\@
Total job time: 5.50s(wall), 2.77s(cpu)
Thu Dec 3 11:50:31 2020
Total job time: 3.81s(wall), 2.79s(cpu)
Fri Jan 22 16:45:30 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_3,40.log → output/H2/SF-CIS/h2_sf_cis_3.40.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,40.inp
qchem h2_3,40.inp_39215.0 /mnt/beegfs/tmpdir/qchem39215/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,40.inp_39215.0 /mnt/beegfs/tmpdir/qchem39215/
Running Job 1 of 1 h2_3.40.inp
qchem h2_3.40.inp_818.0 /mnt/beegfs/tmpdir/qchem818/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.40.inp_818.0 /mnt/beegfs/tmpdir/qchem818/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,40.inp_39215.0 /mnt/beegfs/tmpdir/qchem39215/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:50:32 2020
Q-Chem begins on Fri Jan 22 16:45:30 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39215//
Scratch files written to /mnt/beegfs/tmpdir/qchem818//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9997134351 1.94e-09
24 -0.9997134351 2.96e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.84s wall 3.00s
SCF time: CPU 1.85s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9997134351
Total energy in the final basis set = -0.9997134351
@ -365,9 +365,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.84s
CPU time 0.83s
System time 0.00s
Wall time 2.35s
Wall time 1.48s
--------------------------------------------------------------
@ -423,10 +423,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -50.1293
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:50:382020ThuDec311:50:382020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.4\\HF=-0.999713435\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:342021FriJan2216:45:342021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.4\\HF=-0.999713435\\@
Total job time: 6.56s(wall), 2.81s(cpu)
Thu Dec 3 11:50:38 2020
Total job time: 3.83s(wall), 2.79s(cpu)
Fri Jan 22 16:45:34 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_3,45.log → output/H2/SF-CIS/h2_sf_cis_3.45.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,45.inp
qchem h2_3,45.inp_39254.0 /mnt/beegfs/tmpdir/qchem39254/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,45.inp_39254.0 /mnt/beegfs/tmpdir/qchem39254/
Running Job 1 of 1 h2_3.45.inp
qchem h2_3.45.inp_892.0 /mnt/beegfs/tmpdir/qchem892/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.45.inp_892.0 /mnt/beegfs/tmpdir/qchem892/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,45.inp_39254.0 /mnt/beegfs/tmpdir/qchem39254/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:50:39 2020
Q-Chem begins on Fri Jan 22 16:45:34 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39254//
Scratch files written to /mnt/beegfs/tmpdir/qchem892//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9997392098 2.89e-09
24 -0.9997392098 5.57e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.81s wall 2.00s
SCF time: CPU 1.84s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9997392098
Total energy in the final basis set = -0.9997392098
@ -365,9 +365,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.80s
CPU time 0.83s
System time 0.00s
Wall time 1.23s
Wall time 1.41s
--------------------------------------------------------------
@ -423,10 +423,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -51.4936
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:50:432020ThuDec311:50:432020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.45\\HF=-0.99973921\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:382021FriJan2216:45:382021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.45\\HF=-0.99973921\\@
Total job time: 3.91s(wall), 2.73s(cpu)
Thu Dec 3 11:50:43 2020
Total job time: 3.94s(wall), 2.78s(cpu)
Fri Jan 22 16:45:38 2021
*************************************************************
* *

20
output/H2/SF-CIS/h2_sf_cis_3,50.log → output/H2/SF-CIS/h2_sf_cis_3.50.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,50.inp
qchem h2_3,50.inp_39291.0 /mnt/beegfs/tmpdir/qchem39291/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,50.inp_39291.0 /mnt/beegfs/tmpdir/qchem39291/
Running Job 1 of 1 h2_3.50.inp
qchem h2_3.50.inp_966.0 /mnt/beegfs/tmpdir/qchem966/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.50.inp_966.0 /mnt/beegfs/tmpdir/qchem966/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,50.inp_39291.0 /mnt/beegfs/tmpdir/qchem39291/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:50:43 2020
Q-Chem begins on Fri Jan 22 16:45:38 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39291//
Scratch files written to /mnt/beegfs/tmpdir/qchem966//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9997613611 1.06e-09
24 -0.9997613611 1.73e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.70s wall 1.00s
SCF time: CPU 1.71s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9997613611
Total energy in the final basis set = -0.9997613611
@ -364,7 +364,7 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.77s
CPU time 0.79s
System time 0.00s
Wall time 1.33s
@ -422,10 +422,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -52.8792
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:50:472020ThuDec311:50:472020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.5\\HF=-0.999761361\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:422021FriJan2216:45:422021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.5\\HF=-0.999761361\\@
Total job time: 3.55s(wall), 2.59s(cpu)
Thu Dec 3 11:50:47 2020
Total job time: 3.64s(wall), 2.61s(cpu)
Fri Jan 22 16:45:42 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_3,55.log → output/H2/SF-CIS/h2_sf_cis_3.55.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,55.inp
qchem h2_3,55.inp_39330.0 /mnt/beegfs/tmpdir/qchem39330/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,55.inp_39330.0 /mnt/beegfs/tmpdir/qchem39330/
Running Job 1 of 1 h2_3.55.inp
qchem h2_3.55.inp_1059.0 /mnt/beegfs/tmpdir/qchem1059/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.55.inp_1059.0 /mnt/beegfs/tmpdir/qchem1059/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,55.inp_39330.0 /mnt/beegfs/tmpdir/qchem39330/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:50:48 2020
Q-Chem begins on Fri Jan 22 16:45:42 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39330//
Scratch files written to /mnt/beegfs/tmpdir/qchem1059//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9997803836 2.07e-09
24 -0.9997803836 1.39e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.70s wall 2.00s
SCF time: CPU 1.71s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9997803836
Total energy in the final basis set = -0.9997803836
@ -364,9 +364,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.76s
CPU time 0.77s
System time 0.00s
Wall time 1.01s
Wall time 1.13s
--------------------------------------------------------------
@ -422,10 +422,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -54.2861
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:50:512020ThuDec311:50:512020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.55\\HF=-0.999780384\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:462021FriJan2216:45:462021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.55\\HF=-0.999780384\\@
Total job time: 3.33s(wall), 2.57s(cpu)
Thu Dec 3 11:50:51 2020
Total job time: 3.47s(wall), 2.60s(cpu)
Fri Jan 22 16:45:46 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_3,60.log → output/H2/SF-CIS/h2_sf_cis_3.60.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,60.inp
qchem h2_3,60.inp_39368.0 /mnt/beegfs/tmpdir/qchem39368/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,60.inp_39368.0 /mnt/beegfs/tmpdir/qchem39368/
Running Job 1 of 1 h2_3.60.inp
qchem h2_3.60.inp_1174.0 /mnt/beegfs/tmpdir/qchem1174/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.60.inp_1174.0 /mnt/beegfs/tmpdir/qchem1174/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,60.inp_39368.0 /mnt/beegfs/tmpdir/qchem39368/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:50:51 2020
Q-Chem begins on Fri Jan 22 16:45:46 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39368//
Scratch files written to /mnt/beegfs/tmpdir/qchem1174//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9997967070 2.92e-09
24 -0.9997967070 5.22e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.69s wall 3.00s
SCF time: CPU 1.71s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9997967070
Total energy in the final basis set = -0.9997967070
@ -364,9 +364,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.76s
CPU time 0.79s
System time 0.00s
Wall time 1.48s
Wall time 1.34s
--------------------------------------------------------------
@ -422,10 +422,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -55.7141
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:50:562020ThuDec311:50:562020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.6\\HF=-0.999796707\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:492021FriJan2216:45:492021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.6\\HF=-0.999796707\\@
Total job time: 4.72s(wall), 2.57s(cpu)
Thu Dec 3 11:50:56 2020
Total job time: 3.57s(wall), 2.61s(cpu)
Fri Jan 22 16:45:49 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_3,65.log → output/H2/SF-CIS/h2_sf_cis_3.65.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,65.inp
qchem h2_3,65.inp_39503.0 /mnt/beegfs/tmpdir/qchem39503/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,65.inp_39503.0 /mnt/beegfs/tmpdir/qchem39503/
Running Job 1 of 1 h2_3.65.inp
qchem h2_3.65.inp_1300.0 /mnt/beegfs/tmpdir/qchem1300/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.65.inp_1300.0 /mnt/beegfs/tmpdir/qchem1300/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,65.inp_39503.0 /mnt/beegfs/tmpdir/qchem39503/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:50:57 2020
Q-Chem begins on Fri Jan 22 16:45:50 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39503//
Scratch files written to /mnt/beegfs/tmpdir/qchem1300//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9998107040 2.85e-09
24 -0.9998107040 5.12e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.68s wall 2.00s
SCF time: CPU 1.69s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9998107040
Total energy in the final basis set = -0.9998107040
@ -364,9 +364,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.75s
CPU time 0.76s
System time 0.00s
Wall time 1.44s
Wall time 1.13s
--------------------------------------------------------------
@ -422,10 +422,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -57.1633
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:51:022020ThuDec311:51:022020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.65\\HF=-0.999810704\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:532021FriJan2216:45:532021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.65\\HF=-0.999810704\\@
Total job time: 4.90s(wall), 2.55s(cpu)
Thu Dec 3 11:51:02 2020
Total job time: 3.26s(wall), 2.57s(cpu)
Fri Jan 22 16:45:53 2021
*************************************************************
* *

20
output/H2/SF-CIS/h2_sf_cis_3,70.log → output/H2/SF-CIS/h2_sf_cis_3.70.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,70.inp
qchem h2_3,70.inp_39643.0 /mnt/beegfs/tmpdir/qchem39643/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,70.inp_39643.0 /mnt/beegfs/tmpdir/qchem39643/
Running Job 1 of 1 h2_3.70.inp
qchem h2_3.70.inp_1406.0 /mnt/beegfs/tmpdir/qchem1406/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.70.inp_1406.0 /mnt/beegfs/tmpdir/qchem1406/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,70.inp_39643.0 /mnt/beegfs/tmpdir/qchem39643/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:51:02 2020
Q-Chem begins on Fri Jan 22 16:45:53 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39643//
Scratch files written to /mnt/beegfs/tmpdir/qchem1406//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9998226978 2.55e-09
24 -0.9998226978 4.58e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.67s wall 2.00s
SCF time: CPU 1.69s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9998226978
Total energy in the final basis set = -0.9998226978
@ -366,7 +366,7 @@ $end
SETman timing summary (seconds)
CPU time 0.74s
System time 0.00s
Wall time 0.96s
Wall time 1.05s
--------------------------------------------------------------
@ -422,10 +422,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -58.6336
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:51:052020ThuDec311:51:052020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.7\\HF=-0.999822698\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:45:562021FriJan2216:45:562021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.7\\HF=-0.999822698\\@
Total job time: 3.19s(wall), 2.52s(cpu)
Thu Dec 3 11:51:05 2020
Total job time: 3.30s(wall), 2.56s(cpu)
Fri Jan 22 16:45:56 2021
*************************************************************
* *

20
output/H2/SF-CIS/h2_sf_cis_3,75.log → output/H2/SF-CIS/h2_sf_cis_3.75.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,75.inp
qchem h2_3,75.inp_39683.0 /mnt/beegfs/tmpdir/qchem39683/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,75.inp_39683.0 /mnt/beegfs/tmpdir/qchem39683/
Running Job 1 of 1 h2_3.75.inp
qchem h2_3.75.inp_1427.0 /mnt/beegfs/tmpdir/qchem1427/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.75.inp_1427.0 /mnt/beegfs/tmpdir/qchem1427/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,75.inp_39683.0 /mnt/beegfs/tmpdir/qchem39683/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:51:05 2020
Q-Chem begins on Fri Jan 22 16:45:57 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39683//
Scratch files written to /mnt/beegfs/tmpdir/qchem1427//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9998329681 4.75e-09
24 -0.9998329681 6.73e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.62s wall 3.00s
SCF time: CPU 1.64s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9998329681
Total energy in the final basis set = -0.9998329681
@ -366,7 +366,7 @@ $end
SETman timing summary (seconds)
CPU time 0.73s
System time 0.00s
Wall time 1.72s
Wall time 1.00s
--------------------------------------------------------------
@ -422,10 +422,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -60.1249
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:51:102020ThuDec311:51:102020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.75\\HF=-0.999832968\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:46:002021FriJan2216:46:002021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.75\\HF=-0.999832968\\@
Total job time: 4.87s(wall), 2.48s(cpu)
Thu Dec 3 11:51:10 2020
Total job time: 3.03s(wall), 2.49s(cpu)
Fri Jan 22 16:46:00 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_3,80.log → output/H2/SF-CIS/h2_sf_cis_3.80.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,80.inp
qchem h2_3,80.inp_39720.0 /mnt/beegfs/tmpdir/qchem39720/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,80.inp_39720.0 /mnt/beegfs/tmpdir/qchem39720/
Running Job 1 of 1 h2_3.80.inp
qchem h2_3.80.inp_1497.0 /mnt/beegfs/tmpdir/qchem1497/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.80.inp_1497.0 /mnt/beegfs/tmpdir/qchem1497/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,80.inp_39720.0 /mnt/beegfs/tmpdir/qchem39720/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:51:11 2020
Q-Chem begins on Fri Jan 22 16:46:00 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39720//
Scratch files written to /mnt/beegfs/tmpdir/qchem1497//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9998417572 9.92e-09
24 -0.9998417572 3.68e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.61s wall 2.00s
SCF time: CPU 1.64s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9998417572
Total energy in the final basis set = -0.9998417572
@ -364,9 +364,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.73s
CPU time 0.74s
System time 0.00s
Wall time 2.05s
Wall time 1.11s
--------------------------------------------------------------
@ -422,10 +422,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -61.6373
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:51:182020ThuDec311:51:182020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.8\\HF=-0.999841757\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:46:032021FriJan2216:46:032021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.8\\HF=-0.999841757\\@
Total job time: 6.54s(wall), 2.47s(cpu)
Thu Dec 3 11:51:18 2020
Total job time: 3.13s(wall), 2.49s(cpu)
Fri Jan 22 16:46:03 2021
*************************************************************
* *

20
output/H2/SF-CIS/h2_sf_cis_3,85.log → output/H2/SF-CIS/h2_sf_cis_3.85.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,85.inp
qchem h2_3,85.inp_39758.0 /mnt/beegfs/tmpdir/qchem39758/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,85.inp_39758.0 /mnt/beegfs/tmpdir/qchem39758/
Running Job 1 of 1 h2_3.85.inp
qchem h2_3.85.inp_1575.0 /mnt/beegfs/tmpdir/qchem1575/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.85.inp_1575.0 /mnt/beegfs/tmpdir/qchem1575/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,85.inp_39758.0 /mnt/beegfs/tmpdir/qchem39758/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:51:19 2020
Q-Chem begins on Fri Jan 22 16:46:03 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39758//
Scratch files written to /mnt/beegfs/tmpdir/qchem1575//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9998492743 1.31e-09
24 -0.9998492743 7.65e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 1.62s wall 3.00s
SCF time: CPU 1.64s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9998492743
Total energy in the final basis set = -0.9998492743
@ -366,7 +366,7 @@ $end
SETman timing summary (seconds)
CPU time 0.71s
System time 0.00s
Wall time 1.51s
Wall time 0.98s
--------------------------------------------------------------
@ -422,10 +422,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -63.1706
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:51:232020ThuDec311:51:232020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.85\\HF=-0.999849274\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:46:062021FriJan2216:46:062021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.85\\HF=-0.999849274\\@
Total job time: 4.77s(wall), 2.45s(cpu)
Thu Dec 3 11:51:23 2020
Total job time: 2.95s(wall), 2.46s(cpu)
Fri Jan 22 16:46:06 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_3,90.log → output/H2/SF-CIS/h2_sf_cis_3.90.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,90.inp
qchem h2_3,90.inp_39795.0 /mnt/beegfs/tmpdir/qchem39795/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,90.inp_39795.0 /mnt/beegfs/tmpdir/qchem39795/
Running Job 1 of 1 h2_3.90.inp
qchem h2_3.90.inp_1649.0 /mnt/beegfs/tmpdir/qchem1649/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.90.inp_1649.0 /mnt/beegfs/tmpdir/qchem1649/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,90.inp_39795.0 /mnt/beegfs/tmpdir/qchem39795/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:51:24 2020
Q-Chem begins on Fri Jan 22 16:46:06 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39795//
Scratch files written to /mnt/beegfs/tmpdir/qchem1649//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9998557001 1.39e-09
24 -0.9998557001 2.23e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.61s wall 2.00s
SCF time: CPU 1.64s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9998557001
Total energy in the final basis set = -0.9998557001
@ -365,9 +365,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.75s
CPU time 0.72s
System time 0.00s
Wall time 4.24s
Wall time 0.97s
--------------------------------------------------------------
@ -423,10 +423,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -64.7249
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:51:302020ThuDec311:51:302020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.9\\HF=-0.9998557\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:46:092021FriJan2216:46:092021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.9\\HF=-0.9998557\\@
Total job time: 6.73s(wall), 2.48s(cpu)
Thu Dec 3 11:51:30 2020
Total job time: 2.99s(wall), 2.47s(cpu)
Fri Jan 22 16:46:09 2021
*************************************************************
* *

20
output/H2/SF-CIS/h2_sf_cis_3,95.log → output/H2/SF-CIS/h2_sf_cis_3.95.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_3,95.inp
qchem h2_3,95.inp_39847.0 /mnt/beegfs/tmpdir/qchem39847/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3,95.inp_39847.0 /mnt/beegfs/tmpdir/qchem39847/
Running Job 1 of 1 h2_3.95.inp
qchem h2_3.95.inp_1722.0 /mnt/beegfs/tmpdir/qchem1722/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_3.95.inp_1722.0 /mnt/beegfs/tmpdir/qchem1722/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_3,95.inp_39847.0 /mnt/beegfs/tmpdir/qchem39847/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:51:32 2020
Q-Chem begins on Fri Jan 22 16:46:09 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39847//
Scratch files written to /mnt/beegfs/tmpdir/qchem1722//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9998611904 1.15e-09
24 -0.9998611904 1.26e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.54s wall 2.00s
SCF time: CPU 1.55s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9998611904
Total energy in the final basis set = -0.9998611904
@ -367,7 +367,7 @@ $end
SETman timing summary (seconds)
CPU time 0.69s
System time 0.00s
Wall time 1.91s
Wall time 0.92s
--------------------------------------------------------------
@ -423,10 +423,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -66.3001
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:51:382020ThuDec311:51:382020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.95\\HF=-0.99986119\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:46:122021FriJan2216:46:122021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,3.95\\HF=-0.99986119\\@
Total job time: 6.28s(wall), 2.35s(cpu)
Thu Dec 3 11:51:38 2020
Total job time: 2.82s(wall), 2.35s(cpu)
Fri Jan 22 16:46:12 2021
*************************************************************
* *

22
output/H2/SF-CIS/h2_sf_cis_4,00.log → output/H2/SF-CIS/h2_sf_cis_4.00.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_4,00.inp
qchem h2_4,00.inp_39925.0 /mnt/beegfs/tmpdir/qchem39925/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_4,00.inp_39925.0 /mnt/beegfs/tmpdir/qchem39925/
Running Job 1 of 1 h2_4.00.inp
qchem h2_4.00.inp_1776.0 /mnt/beegfs/tmpdir/qchem1776/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_4.00.inp_1776.0 /mnt/beegfs/tmpdir/qchem1776/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_4,00.inp_39925.0 /mnt/beegfs/tmpdir/qchem39925/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 3 11:51:39 2020
Q-Chem begins on Fri Jan 22 16:46:12 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem39925//
Scratch files written to /mnt/beegfs/tmpdir/qchem1776//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -194,7 +194,7 @@ $end
23 -0.9998658794 1.17e-09
24 -0.9998658794 1.91e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.53s wall 2.00s
SCF time: CPU 1.54s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9998658794
Total energy in the final basis set = -0.9998658794
@ -365,9 +365,9 @@ $end
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.72s
CPU time 0.69s
System time 0.00s
Wall time 4.17s
Wall time 0.93s
--------------------------------------------------------------
@ -423,10 +423,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -67.8961
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\ThuDec311:51:462020ThuDec311:51:462020\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,4\\HF=-0.999865879\\@
1\1\lcpq-curie.ups-tlse.fr\SP\HF\BasisUnspecified\2(3)\emonino\FriJan2216:46:152021FriJan2216:46:152021\0\\#,HF,BasisUnspecified,\\0,3\H\H,1,4\\HF=-0.999865879\\@
Total job time: 6.83s(wall), 2.36s(cpu)
Thu Dec 3 11:51:46 2020
Total job time: 2.81s(wall), 2.34s(cpu)
Fri Jan 22 16:46:15 2021
*************************************************************
* *

51
output/H2/SF-TDDFT/b3lyp/h2_0,50.log → output/H2/SF-TDDFT/b3lyp/h2_0.50.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,50.inp
qchem h2_0,50.inp_13531.0 /mnt/beegfs/tmpdir/qchem13531/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,50.inp_13531.0 /mnt/beegfs/tmpdir/qchem13531/
Running Job 1 of 1 h2_0.50.inp
qchem h2_0.50.inp_40362.0 /mnt/beegfs/tmpdir/qchem40362/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.50.inp_40362.0 /mnt/beegfs/tmpdir/qchem40362/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,50.inp_13531.0 /mnt/beegfs/tmpdir/qchem13531/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:24:29 2020
Q-Chem begins on Fri Jan 22 16:13:59 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem13531//
Scratch files written to /mnt/beegfs/tmpdir/qchem40362//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -197,7 +197,7 @@ $end
24 -0.5889982139 2.08e-09
25 -0.5889982139 5.42e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 3.41s wall 5.00s
SCF time: CPU 3.51s wall 4.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.5889982139
Total energy in the final basis set = -0.5889982139
@ -207,9 +207,10 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.017569 0.002633
2 0 16 0.000291 0.000061
3 16 0 0.000003 0.000001 Roots Converged
1 0 20 0.021694 0.002568
2 0 20 0.000585 0.000314
3 17 3 0.000009 0.000003
4 20 0 0.000002 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -296,12 +297,32 @@ $end
Total energy for state 16: 0.57316347 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.9995 alpha
Excited state 17: excitation energy (eV) = 35.1595
Total energy for state 17: 0.70309083 au
<S**2> : 0.9502
S( 1) --> V( 4) amplitude = 0.9959 alpha
Excited state 18: excitation energy (eV) = 39.6956
Total energy for state 18: 0.86978892 au
<S**2> : 0.9995
S( 2) --> V( 10) amplitude = 0.9966 alpha
Excited state 19: excitation energy (eV) = 41.3019
Total energy for state 19: 0.92881757 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9998 alpha
Excited state 20: excitation energy (eV) = 41.3019
Total energy for state 20: 0.92881757 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.9998 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.68s
CPU time 0.94s
System time 0.00s
Wall time 3.92s
Wall time 1.14s
--------------------------------------------------------------
@ -357,10 +378,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -34.3082
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:24:402020ThuDec1715:24:402020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.5\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:14:042021FriJan2216:14:042021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.5\\\@
Total job time: 10.35s(wall), 4.20s(cpu)
Thu Dec 17 15:24:40 2020
Total job time: 5.04s(wall), 4.56s(cpu)
Fri Jan 22 16:14:04 2021
*************************************************************
* *

51
output/H2/SF-TDDFT/b3lyp/h2_0,55.log → output/H2/SF-TDDFT/b3lyp/h2_0.55.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,55.inp
qchem h2_0,55.inp_13818.0 /mnt/beegfs/tmpdir/qchem13818/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,55.inp_13818.0 /mnt/beegfs/tmpdir/qchem13818/
Running Job 1 of 1 h2_0.55.inp
qchem h2_0.55.inp_40578.0 /mnt/beegfs/tmpdir/qchem40578/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.55.inp_40578.0 /mnt/beegfs/tmpdir/qchem40578/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,55.inp_13818.0 /mnt/beegfs/tmpdir/qchem13818/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:24:42 2020
Q-Chem begins on Fri Jan 22 16:14:04 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem13818//
Scratch files written to /mnt/beegfs/tmpdir/qchem40578//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -196,7 +196,7 @@ $end
23 -0.6487585109 2.16e-08
24 -0.6487585109 8.09e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 3.31s wall 4.00s
SCF time: CPU 3.25s wall 4.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.6487585109
Total energy in the final basis set = -0.6487585109
@ -206,9 +206,10 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.017827 0.002500
2 0 16 0.000309 0.000061
3 16 0 0.000003 0.000001 Roots Converged
1 0 20 0.021883 0.002416
2 0 20 0.000593 0.000330
3 19 1 0.000006 0.000003
4 20 0 0.000003 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -295,12 +296,32 @@ $end
Total energy for state 16: 0.47691421 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.9995 alpha
Excited state 17: excitation energy (eV) = 33.9989
Total energy for state 17: 0.60067975 au
<S**2> : 0.9380
S( 1) --> V( 4) amplitude = 0.9960 alpha
Excited state 18: excitation energy (eV) = 38.6462
Total energy for state 18: 0.77146225 au
<S**2> : 0.9992
S( 2) --> V( 10) amplitude = 0.9964 alpha
Excited state 19: excitation energy (eV) = 40.2171
Total energy for state 19: 0.82919122 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9998 alpha
Excited state 20: excitation energy (eV) = 40.2171
Total energy for state 20: 0.82919122 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.9998 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.67s
CPU time 0.86s
System time 0.00s
Wall time 3.88s
Wall time 1.07s
--------------------------------------------------------------
@ -356,10 +377,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -32.1409
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:24:522020ThuDec1715:24:522020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.55\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:14:092021FriJan2216:14:092021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.55\\\@
Total job time: 10.54s(wall), 4.10s(cpu)
Thu Dec 17 15:24:52 2020
Total job time: 4.69s(wall), 4.23s(cpu)
Fri Jan 22 16:14:09 2021
*************************************************************
* *

51
output/H2/SF-TDDFT/b3lyp/h2_0,60.log → output/H2/SF-TDDFT/b3lyp/h2_0.60.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,60.inp
qchem h2_0,60.inp_14272.0 /mnt/beegfs/tmpdir/qchem14272/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,60.inp_14272.0 /mnt/beegfs/tmpdir/qchem14272/
Running Job 1 of 1 h2_0.60.inp
qchem h2_0.60.inp_40762.0 /mnt/beegfs/tmpdir/qchem40762/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.60.inp_40762.0 /mnt/beegfs/tmpdir/qchem40762/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,60.inp_14272.0 /mnt/beegfs/tmpdir/qchem14272/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:24:54 2020
Q-Chem begins on Fri Jan 22 16:14:09 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem14272//
Scratch files written to /mnt/beegfs/tmpdir/qchem40762//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -196,7 +196,7 @@ $end
23 -0.6963052927 1.58e-08
24 -0.6963052927 9.52e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 3.30s wall 4.00s
SCF time: CPU 3.28s wall 4.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.6963052927
Total energy in the final basis set = -0.6963052927
@ -206,9 +206,10 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.018151 0.002373
2 0 16 0.000331 0.000061
3 16 0 0.000004 0.000001 Roots Converged
1 0 20 0.022111 0.002310
2 0 20 0.000685 0.000417
3 19 1 0.000005 0.000003
4 20 0 0.000002 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -295,12 +296,32 @@ $end
Total energy for state 16: 0.39555384 au
<S**2> : 1.0000
S( 1) --> V( 2) amplitude = 0.9994 alpha
Excited state 17: excitation energy (eV) = 32.8188
Total energy for state 17: 0.50976289 au
<S**2> : 0.9236
S( 1) --> V( 4) amplitude = 0.9959 alpha
Excited state 18: excitation energy (eV) = 37.8977
Total energy for state 18: 0.69640821 au
<S**2> : 0.9989
S( 2) --> V( 10) amplitude = 0.9952 alpha
Excited state 19: excitation energy (eV) = 39.1603
Total energy for state 19: 0.74280990 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9998 alpha
Excited state 20: excitation energy (eV) = 39.1603
Total energy for state 20: 0.74280990 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.9998 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.70s
CPU time 0.86s
System time 0.00s
Wall time 3.27s
Wall time 1.11s
--------------------------------------------------------------
@ -356,10 +377,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -30.1218
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:25:042020ThuDec1715:25:042020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.6\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:14:142021FriJan2216:14:142021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.6\\\@
Total job time: 10.72s(wall), 4.11s(cpu)
Thu Dec 17 15:25:04 2020
Total job time: 4.74s(wall), 4.24s(cpu)
Fri Jan 22 16:14:14 2021
*************************************************************
* *

52
output/H2/SF-TDDFT/b3lyp/h2_0,65.log → output/H2/SF-TDDFT/b3lyp/h2_0.65.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,65.inp
qchem h2_0,65.inp_14581.0 /mnt/beegfs/tmpdir/qchem14581/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,65.inp_14581.0 /mnt/beegfs/tmpdir/qchem14581/
Running Job 1 of 1 h2_0.65.inp
qchem h2_0.65.inp_40889.0 /mnt/beegfs/tmpdir/qchem40889/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.65.inp_40889.0 /mnt/beegfs/tmpdir/qchem40889/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,65.inp_14581.0 /mnt/beegfs/tmpdir/qchem14581/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:25:06 2020
Q-Chem begins on Fri Jan 22 16:14:14 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem14581//
Scratch files written to /mnt/beegfs/tmpdir/qchem40889//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -198,7 +198,7 @@ $end
25 -0.7350412727 1.91e-09
26 -0.7350412727 1.20e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 3.57s wall 5.00s
SCF time: CPU 3.59s wall 4.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.7350412727
Total energy in the final basis set = -0.7350412727
@ -208,10 +208,10 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.018511 0.002253
2 0 16 0.000360 0.000072
3 15 1 0.000004 0.000001
4 16 0 0.000002 0.000000 Roots Converged
1 0 20 0.022370 0.002287
2 0 20 0.000888 0.000609
3 19 1 0.000006 0.000004
4 20 0 0.000002 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -298,12 +298,32 @@ $end
Total energy for state 16: 0.34666794 au
<S**2> : 1.0000
S( 2) --> V( 9) amplitude = 0.9997 alpha
Excited state 17: excitation energy (eV) = 31.6371
Total energy for state 17: 0.42760203 au
<S**2> : 0.9078
S( 1) --> V( 4) amplitude = 0.9957 alpha
Excited state 18: excitation energy (eV) = 37.3349
Total energy for state 18: 0.63699276 au
<S**2> : 0.9986
S( 2) --> V( 10) amplitude = 0.9919 alpha
Excited state 19: excitation energy (eV) = 38.1439
Total energy for state 19: 0.66672208 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9998 alpha
Excited state 20: excitation energy (eV) = 38.1439
Total energy for state 20: 0.66672208 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.9998 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.76s
CPU time 0.86s
System time 0.00s
Wall time 1.59s
Wall time 1.07s
--------------------------------------------------------------
@ -359,10 +379,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -28.2710
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:25:142020ThuDec1715:25:142020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.65\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:14:192021FriJan2216:14:192021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.65\\\@
Total job time: 8.08s(wall), 4.44s(cpu)
Thu Dec 17 15:25:14 2020
Total job time: 4.98s(wall), 4.57s(cpu)
Fri Jan 22 16:14:19 2021
*************************************************************
* *

53
output/H2/SF-TDDFT/b3lyp/h2_0,70.log → output/H2/SF-TDDFT/b3lyp/h2_0.70.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,70.inp
qchem h2_0,70.inp_14846.0 /mnt/beegfs/tmpdir/qchem14846/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,70.inp_14846.0 /mnt/beegfs/tmpdir/qchem14846/
Running Job 1 of 1 h2_0.70.inp
qchem h2_0.70.inp_41070.0 /mnt/beegfs/tmpdir/qchem41070/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.70.inp_41070.0 /mnt/beegfs/tmpdir/qchem41070/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,70.inp_14846.0 /mnt/beegfs/tmpdir/qchem14846/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:25:15 2020
Q-Chem begins on Fri Jan 22 16:14:19 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem14846//
Scratch files written to /mnt/beegfs/tmpdir/qchem41070//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -189,7 +189,7 @@ $end
16 -0.7672681201 2.01e-09
17 -0.7672681201 1.71e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 2.34s wall 3.00s
SCF time: CPU 2.33s wall 3.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.7672681201
Total energy in the final basis set = -0.7672681201
@ -199,10 +199,10 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.018897 0.002138
2 0 16 0.000400 0.000095
3 15 1 0.000004 0.000001
4 16 0 0.000002 0.000000 Roots Converged
1 0 20 0.022647 0.002253
2 0 20 0.001703 0.001411
3 19 1 0.000012 0.000010
4 20 0 0.000002 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -291,12 +291,33 @@ $end
Total energy for state 16: 0.32833730 au
<S**2> : 1.0001
S( 2) --> V( 9) amplitude = 0.9995 alpha
Excited state 17: excitation energy (eV) = 30.5042
Total energy for state 17: 0.35374181 au
<S**2> : 0.8914
S( 1) --> V( 4) amplitude = 0.9954 alpha
Excited state 18: excitation energy (eV) = 36.9597
Total energy for state 18: 0.59097494 au
<S**2> : 0.9985
S( 1) --> V( 7) amplitude = 0.2533 alpha
S( 2) --> V( 10) amplitude = 0.9660 alpha
Excited state 19: excitation energy (eV) = 37.1792
Total energy for state 19: 0.59904346 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9998 alpha
Excited state 20: excitation energy (eV) = 37.1792
Total energy for state 20: 0.59904346 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.9998 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.78s
CPU time 0.86s
System time 0.00s
Wall time 2.80s
Wall time 1.06s
--------------------------------------------------------------
@ -352,10 +373,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -26.5699
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:25:232020ThuDec1715:25:232020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.7\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:14:232021FriJan2216:14:232021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.7\\\@
Total job time: 8.00s(wall), 3.24s(cpu)
Thu Dec 17 15:25:23 2020
Total job time: 3.74s(wall), 3.30s(cpu)
Fri Jan 22 16:14:23 2021
*************************************************************
* *

55
output/H2/SF-TDDFT/b3lyp/h2_0,75.log → output/H2/SF-TDDFT/b3lyp/h2_0.75.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,75.inp
qchem h2_0,75.inp_15070.0 /mnt/beegfs/tmpdir/qchem15070/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,75.inp_15070.0 /mnt/beegfs/tmpdir/qchem15070/
Running Job 1 of 1 h2_0.75.inp
qchem h2_0.75.inp_41196.0 /mnt/beegfs/tmpdir/qchem41196/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.75.inp_41196.0 /mnt/beegfs/tmpdir/qchem41196/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,75.inp_15070.0 /mnt/beegfs/tmpdir/qchem15070/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:25:25 2020
Q-Chem begins on Fri Jan 22 16:14:23 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem15070//
Scratch files written to /mnt/beegfs/tmpdir/qchem41196//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -185,7 +185,7 @@ $end
12 -0.7945705660 1.39e-09
13 -0.7945705660 4.81e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.82s wall 2.00s
SCF time: CPU 1.80s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.7945705660
Total energy in the final basis set = -0.7945705660
@ -195,10 +195,10 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.019171 0.002027
2 0 16 0.002397 0.002037
3 15 1 0.000019 0.000016
4 16 0 0.000003 0.000000 Roots Converged
1 0 20 0.022822 0.002193
2 0 20 0.001501 0.001224
3 19 1 0.000015 0.000013
4 20 0 0.000002 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -286,13 +286,34 @@ $end
Excited state 16: excitation energy (eV) = 29.4509
Total energy for state 16: 0.28772866 au
<S**2> : 0.8755
S( 1) --> V( 4) amplitude = -0.9934 alpha
S( 1) --> V( 4) amplitude = 0.9934 alpha
Excited state 17: excitation energy (eV) = 30.0871
Total energy for state 17: 0.31111015 au
<S**2> : 1.0001
S( 2) --> V( 9) amplitude = 0.9991 alpha
Excited state 18: excitation energy (eV) = 36.2727
Total energy for state 18: 0.53842598 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9998 alpha
Excited state 19: excitation energy (eV) = 36.2727
Total energy for state 19: 0.53842598 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.9998 alpha
Excited state 20: excitation energy (eV) = 36.4208
Total energy for state 20: 0.54387073 au
<S**2> : 0.9998
S( 1) --> V( 7) amplitude = 0.9671 alpha
S( 2) --> V( 10) amplitude = 0.2484 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.79s
CPU time 0.86s
System time 0.00s
Wall time 3.13s
Wall time 1.65s
--------------------------------------------------------------
@ -348,10 +369,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -25.0000
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:25:332020ThuDec1715:25:332020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.75\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:14:272021FriJan2216:14:272021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.75\\\@
Total job time: 8.83s(wall), 2.73s(cpu)
Thu Dec 17 15:25:33 2020
Total job time: 3.78s(wall), 2.78s(cpu)
Fri Jan 22 16:14:27 2021
*************************************************************
* *

51
output/H2/SF-TDDFT/b3lyp/h2_0,80.log → output/H2/SF-TDDFT/b3lyp/h2_0.80.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,80.inp
qchem h2_0,80.inp_15443.0 /mnt/beegfs/tmpdir/qchem15443/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,80.inp_15443.0 /mnt/beegfs/tmpdir/qchem15443/
Running Job 1 of 1 h2_0.80.inp
qchem h2_0.80.inp_41310.0 /mnt/beegfs/tmpdir/qchem41310/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.80.inp_41310.0 /mnt/beegfs/tmpdir/qchem41310/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,80.inp_15443.0 /mnt/beegfs/tmpdir/qchem15443/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:25:36 2020
Q-Chem begins on Fri Jan 22 16:14:27 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem15443//
Scratch files written to /mnt/beegfs/tmpdir/qchem41310//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -184,7 +184,7 @@ $end
11 -0.8180610123 1.24e-09
12 -0.8180610123 1.02e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 1.67s wall 2.00s
SCF time: CPU 1.67s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.8180610123
Total energy in the final basis set = -0.8180610123
@ -194,9 +194,10 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.019191 0.002254
2 0 16 0.000269 0.000035
3 16 0 0.000004 0.000001 Roots Converged
1 0 20 0.022927 0.002254
2 0 20 0.000606 0.000319
3 19 1 0.000005 0.000003
4 20 0 0.000002 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -285,12 +286,32 @@ $end
Total energy for state 16: 0.25541918 au
<S**2> : 0.9873
S( 2) --> V( 8) amplitude = 0.9951 alpha
Excited state 17: excitation energy (eV) = 30.2739
Total energy for state 17: 0.29448323 au
<S**2> : 1.0000
S( 2) --> V( 9) amplitude = 0.9985 alpha
Excited state 18: excitation energy (eV) = 35.4247
Total energy for state 18: 0.48377439 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9998 alpha
Excited state 19: excitation energy (eV) = 35.4247
Total energy for state 19: 0.48377439 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.9998 alpha
Excited state 20: excitation energy (eV) = 35.5487
Total energy for state 20: 0.48832871 au
<S**2> : 0.9998
S( 1) --> V( 7) amplitude = 0.9956 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.69s
CPU time 0.87s
System time 0.00s
Wall time 4.09s
Wall time 1.77s
--------------------------------------------------------------
@ -346,10 +367,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -23.5730
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:25:442020ThuDec1715:25:442020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.8\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:14:312021FriJan2216:14:312021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.8\\\@
Total job time: 8.89s(wall), 2.47s(cpu)
Thu Dec 17 15:25:44 2020
Total job time: 4.10s(wall), 2.66s(cpu)
Fri Jan 22 16:14:31 2021
*************************************************************
* *

52
output/H2/SF-TDDFT/b3lyp/h2_0,85.log → output/H2/SF-TDDFT/b3lyp/h2_0.85.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,85.inp
qchem h2_0,85.inp_15705.0 /mnt/beegfs/tmpdir/qchem15705/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,85.inp_15705.0 /mnt/beegfs/tmpdir/qchem15705/
Running Job 1 of 1 h2_0.85.inp
qchem h2_0.85.inp_41436.0 /mnt/beegfs/tmpdir/qchem41436/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.85.inp_41436.0 /mnt/beegfs/tmpdir/qchem41436/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,85.inp_15705.0 /mnt/beegfs/tmpdir/qchem15705/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:25:46 2020
Q-Chem begins on Fri Jan 22 16:14:32 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem15705//
Scratch files written to /mnt/beegfs/tmpdir/qchem41436//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -182,7 +182,7 @@ $end
9 -0.8385273802 8.82e-08
10 -0.8385273802 5.65e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.41s wall 2.00s
SCF time: CPU 1.40s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.8385273802
Total energy in the final basis set = -0.8385273802
@ -192,10 +192,10 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.019399 0.002186
2 0 16 0.000277 0.000035
3 15 1 0.000004 0.000001
4 16 0 0.000003 0.000001 Roots Converged
1 0 20 0.023142 0.002186
2 0 20 0.000431 0.000135
3 19 1 0.000004 0.000001
4 20 0 0.000002 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -282,12 +282,32 @@ $end
Total energy for state 16: 0.25879791 au
<S**2> : 0.9890
S( 2) --> V( 8) amplitude = 0.9989 alpha
Excited state 17: excitation energy (eV) = 30.4047
Total energy for state 17: 0.27882502 au
<S**2> : 0.9999
S( 2) --> V( 9) amplitude = 0.9975 alpha
Excited state 18: excitation energy (eV) = 34.6316
Total energy for state 18: 0.43415902 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9998 alpha
Excited state 19: excitation energy (eV) = 34.6316
Total energy for state 19: 0.43415902 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.9998 alpha
Excited state 20: excitation energy (eV) = 34.6974
Total energy for state 20: 0.43657914 au
<S**2> : 0.9997
S( 1) --> V( 7) amplitude = 0.9966 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.77s
CPU time 0.88s
System time 0.00s
Wall time 3.54s
Wall time 1.79s
--------------------------------------------------------------
@ -343,10 +363,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -22.3052
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:25:542020ThuDec1715:25:542020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.85\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:14:352021FriJan2216:14:352021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.85\\\@
Total job time: 7.98s(wall), 2.29s(cpu)
Thu Dec 17 15:25:54 2020
Total job time: 3.59s(wall), 2.38s(cpu)
Fri Jan 22 16:14:35 2021
*************************************************************
* *

51
output/H2/SF-TDDFT/b3lyp/h2_0,90.log → output/H2/SF-TDDFT/b3lyp/h2_0.90.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,90.inp
qchem h2_0,90.inp_15983.0 /mnt/beegfs/tmpdir/qchem15983/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,90.inp_15983.0 /mnt/beegfs/tmpdir/qchem15983/
Running Job 1 of 1 h2_0.90.inp
qchem h2_0.90.inp_41560.0 /mnt/beegfs/tmpdir/qchem41560/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.90.inp_41560.0 /mnt/beegfs/tmpdir/qchem41560/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,90.inp_15983.0 /mnt/beegfs/tmpdir/qchem15983/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:25:55 2020
Q-Chem begins on Fri Jan 22 16:14:36 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem15983//
Scratch files written to /mnt/beegfs/tmpdir/qchem41560//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -182,7 +182,7 @@ $end
9 -0.8565318682 9.31e-09
10 -0.8565318682 3.12e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.40s wall 2.00s
SCF time: CPU 1.44s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.8565318682
Total energy in the final basis set = -0.8565318682
@ -192,10 +192,9 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.019816 0.002131
2 0 16 0.000630 0.000287
3 14 2 0.000009 0.000004
4 16 0 0.000003 0.000001 Roots Converged
1 0 20 0.023305 0.002143
2 0 20 0.000371 0.000066
3 20 0 0.000003 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -282,12 +281,32 @@ $end
Total energy for state 16: 0.26437241 au
<S**2> : 0.9997
S( 2) --> V( 8) amplitude = 0.9956 alpha
Excited state 17: excitation energy (eV) = 30.5018
Total energy for state 17: 0.26438780 au
<S**2> : 0.9895
S( 2) --> V( 9) amplitude = 0.9992 alpha
Excited state 18: excitation energy (eV) = 33.8767
Total energy for state 18: 0.38841242 au
<S**2> : 0.9997
S( 1) --> V( 7) amplitude = 0.9951 alpha
Excited state 19: excitation energy (eV) = 33.8880
Total energy for state 19: 0.38882759 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9997 alpha
Excited state 20: excitation energy (eV) = 33.8880
Total energy for state 20: 0.38882759 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.9997 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.81s
CPU time 0.83s
System time 0.00s
Wall time 3.07s
Wall time 1.21s
--------------------------------------------------------------
@ -343,10 +362,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -21.2044
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:26:022020ThuDec1715:26:022020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.9\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:14:392021FriJan2216:14:392021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.9\\\@
Total job time: 7.24s(wall), 2.33s(cpu)
Thu Dec 17 15:26:02 2020
Total job time: 3.08s(wall), 2.39s(cpu)
Fri Jan 22 16:14:39 2021
*************************************************************
* *

51
output/H2/SF-TDDFT/b3lyp/h2_0,95.log → output/H2/SF-TDDFT/b3lyp/h2_0.95.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_0,95.inp
qchem h2_0,95.inp_16283.0 /mnt/beegfs/tmpdir/qchem16283/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0,95.inp_16283.0 /mnt/beegfs/tmpdir/qchem16283/
Running Job 1 of 1 h2_0.95.inp
qchem h2_0.95.inp_41664.0 /mnt/beegfs/tmpdir/qchem41664/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_0.95.inp_41664.0 /mnt/beegfs/tmpdir/qchem41664/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_0,95.inp_16283.0 /mnt/beegfs/tmpdir/qchem16283/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:26:03 2020
Q-Chem begins on Fri Jan 22 16:14:39 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem16283//
Scratch files written to /mnt/beegfs/tmpdir/qchem41664//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -182,7 +182,7 @@ $end
9 -0.8724826079 4.11e-09
10 -0.8724826079 1.90e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.40s wall 2.00s
SCF time: CPU 1.45s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.8724826079
Total energy in the final basis set = -0.8724826079
@ -192,10 +192,9 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.019962 0.002097
2 0 16 0.000725 0.000412
3 14 2 0.000009 0.000005
4 16 0 0.000003 0.000001 Roots Converged
1 0 20 0.023438 0.002103
2 0 20 0.000346 0.000037
3 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -282,12 +281,32 @@ $end
Total energy for state 16: 0.25119572 au
<S**2> : 0.9995
S( 2) --> V( 8) amplitude = 0.9913 alpha
Excited state 17: excitation energy (eV) = 31.1365
Total energy for state 17: 0.27176116 au
<S**2> : 0.9899
S( 2) --> V( 9) amplitude = 0.9992 alpha
Excited state 18: excitation energy (eV) = 33.0965
Total energy for state 18: 0.34378977 au
<S**2> : 0.9996
S( 1) --> V( 5) amplitude = 0.9911 alpha
Excited state 19: excitation energy (eV) = 33.1897
Total energy for state 19: 0.34721557 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9997 alpha
Excited state 20: excitation energy (eV) = 33.1897
Total energy for state 20: 0.34721557 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9997 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.79s
CPU time 0.80s
System time 0.00s
Wall time 2.21s
Wall time 1.11s
--------------------------------------------------------------
@ -343,10 +362,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -20.2691
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:26:082020ThuDec1715:26:082020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.95\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:14:422021FriJan2216:14:422021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,0.95\\\@
Total job time: 5.54s(wall), 2.32s(cpu)
Thu Dec 17 15:26:08 2020
Total job time: 3.26s(wall), 2.38s(cpu)
Fri Jan 22 16:14:42 2021
*************************************************************
* *

52
output/H2/SF-TDDFT/b3lyp/h2_1,00.log → output/H2/SF-TDDFT/b3lyp/h2_1.00.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,00.inp
qchem h2_1,00.inp_16581.0 /mnt/beegfs/tmpdir/qchem16581/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,00.inp_16581.0 /mnt/beegfs/tmpdir/qchem16581/
Running Job 1 of 1 h2_1.00.inp
qchem h2_1.00.inp_41829.0 /mnt/beegfs/tmpdir/qchem41829/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.00.inp_41829.0 /mnt/beegfs/tmpdir/qchem41829/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,00.inp_16581.0 /mnt/beegfs/tmpdir/qchem16581/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:26:09 2020
Q-Chem begins on Fri Jan 22 16:14:43 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem16581//
Scratch files written to /mnt/beegfs/tmpdir/qchem41829//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -182,7 +182,7 @@ $end
9 -0.8866832966 1.85e-09
10 -0.8866832966 5.52e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 1.40s wall 1.00s
SCF time: CPU 1.54s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.8866832966
Total energy in the final basis set = -0.8866832966
@ -192,10 +192,9 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.020083 0.002062
2 0 16 0.000944 0.000642
3 15 1 0.000012 0.000008
4 16 0 0.000004 0.000001 Roots Converged
1 0 20 0.023542 0.002063
2 0 20 0.000336 0.000040
3 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -283,12 +282,33 @@ $end
<S**2> : 0.9993
S( 1) --> V( 5) amplitude = 0.1973 alpha
S( 2) --> V( 8) amplitude = 0.9799 alpha
Excited state 17: excitation energy (eV) = 31.7647
Total energy for state 17: 0.28064709 au
<S**2> : 0.9902
S( 2) --> V( 9) amplitude = 0.9992 alpha
Excited state 18: excitation energy (eV) = 32.3745
Total energy for state 18: 0.30305849 au
<S**2> : 0.9996
S( 1) --> V( 5) amplitude = 0.9798 alpha
S( 2) --> V( 8) amplitude = -0.1976 alpha
Excited state 19: excitation energy (eV) = 32.5340
Total energy for state 19: 0.30891816 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9997 alpha
Excited state 20: excitation energy (eV) = 32.5340
Total energy for state 20: 0.30891816 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9997 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.77s
CPU time 0.82s
System time 0.00s
Wall time 3.00s
Wall time 1.24s
--------------------------------------------------------------
@ -344,10 +364,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -19.4919
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:26:172020ThuDec1715:26:172020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:14:462021FriJan2216:14:462021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1\\\@
Total job time: 7.26s(wall), 2.28s(cpu)
Thu Dec 17 15:26:17 2020
Total job time: 3.31s(wall), 2.47s(cpu)
Fri Jan 22 16:14:46 2021
*************************************************************
* *

52
output/H2/SF-TDDFT/b3lyp/h2_1,05.log → output/H2/SF-TDDFT/b3lyp/h2_1.05.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,05.inp
qchem h2_1,05.inp_16806.0 /mnt/beegfs/tmpdir/qchem16806/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,05.inp_16806.0 /mnt/beegfs/tmpdir/qchem16806/
Running Job 1 of 1 h2_1.05.inp
qchem h2_1.05.inp_42038.0 /mnt/beegfs/tmpdir/qchem42038/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.05.inp_42038.0 /mnt/beegfs/tmpdir/qchem42038/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,05.inp_16806.0 /mnt/beegfs/tmpdir/qchem16806/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:26:17 2020
Q-Chem begins on Fri Jan 22 16:14:46 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem16806//
Scratch files written to /mnt/beegfs/tmpdir/qchem42038//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -181,7 +181,7 @@ $end
8 -0.8993663531 6.72e-08
9 -0.8993663531 4.75e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.26s wall 1.00s
SCF time: CPU 1.35s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.8993663531
Total energy in the final basis set = -0.8993663531
@ -191,10 +191,9 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.020177 0.002027
2 0 16 0.001427 0.001130
3 15 1 0.000019 0.000015
4 16 0 0.000004 0.000001 Roots Converged
1 0 20 0.023618 0.002024
2 0 20 0.000336 0.000042
3 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -286,12 +285,33 @@ $end
<S**2> : 0.9989
S( 1) --> V( 5) amplitude = -0.3443 alpha
S( 2) --> V( 8) amplitude = 0.9383 alpha
Excited state 17: excitation energy (eV) = 31.7398
Total energy for state 17: 0.26704834 au
<S**2> : 0.9998
S( 1) --> V( 5) amplitude = 0.9383 alpha
S( 2) --> V( 8) amplitude = 0.3445 alpha
Excited state 18: excitation energy (eV) = 31.9191
Total energy for state 18: 0.27363885 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9996 alpha
Excited state 19: excitation energy (eV) = 31.9191
Total energy for state 19: 0.27363885 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9996 alpha
Excited state 20: excitation energy (eV) = 32.3842
Total energy for state 20: 0.29073218 au
<S**2> : 0.9905
S( 2) --> V( 9) amplitude = 0.9990 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.80s
CPU time 0.84s
System time 0.00s
Wall time 2.40s
Wall time 1.30s
--------------------------------------------------------------
@ -347,10 +367,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -18.8630
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:26:222020ThuDec1715:26:222020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.05\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:14:492021FriJan2216:14:492021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.05\\\@
Total job time: 4.71s(wall), 2.17s(cpu)
Thu Dec 17 15:26:22 2020
Total job time: 3.21s(wall), 2.29s(cpu)
Fri Jan 22 16:14:49 2021
*************************************************************
* *

52
output/H2/SF-TDDFT/b3lyp/h2_1,10.log → output/H2/SF-TDDFT/b3lyp/h2_1.10.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,10.inp
qchem h2_1,10.inp_16981.0 /mnt/beegfs/tmpdir/qchem16981/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,10.inp_16981.0 /mnt/beegfs/tmpdir/qchem16981/
Running Job 1 of 1 h2_1.10.inp
qchem h2_1.10.inp_42264.0 /mnt/beegfs/tmpdir/qchem42264/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.10.inp_42264.0 /mnt/beegfs/tmpdir/qchem42264/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,10.inp_16981.0 /mnt/beegfs/tmpdir/qchem16981/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:26:23 2020
Q-Chem begins on Fri Jan 22 16:14:50 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem16981//
Scratch files written to /mnt/beegfs/tmpdir/qchem42264//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -181,7 +181,7 @@ $end
8 -0.9107161012 4.72e-08
9 -0.9107161012 3.70e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.27s wall 1.00s
SCF time: CPU 1.31s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9107161012
Total energy in the final basis set = -0.9107161012
@ -191,10 +191,9 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.020247 0.001993
2 0 16 0.002388 0.002091
3 15 1 0.000032 0.000028
4 16 0 0.000004 0.000001 Roots Converged
1 0 20 0.023663 0.001984
2 0 20 0.000343 0.000037
3 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -287,12 +286,33 @@ $end
<S**2> : 0.9983
S( 1) --> V( 5) amplitude = -0.6564 alpha
S( 2) --> V( 8) amplitude = 0.7537 alpha
Excited state 17: excitation energy (eV) = 31.2807
Total energy for state 17: 0.23882987 au
<S**2> : 1.0003
S( 1) --> V( 5) amplitude = 0.7537 alpha
S( 2) --> V( 8) amplitude = 0.6566 alpha
Excited state 18: excitation energy (eV) = 31.3436
Total energy for state 18: 0.24113902 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9996 alpha
Excited state 19: excitation energy (eV) = 31.3436
Total energy for state 19: 0.24113902 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9996 alpha
Excited state 20: excitation energy (eV) = 32.9894
Total energy for state 20: 0.30162097 au
<S**2> : 0.9907
S( 2) --> V( 9) amplitude = 0.9989 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.78s
CPU time 0.84s
System time 0.00s
Wall time 4.24s
Wall time 1.21s
--------------------------------------------------------------
@ -348,10 +368,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -18.3713
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:26:322020ThuDec1715:26:322020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.1\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:14:522021FriJan2216:14:522021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.1\\\@
Total job time: 8.37s(wall), 2.17s(cpu)
Thu Dec 17 15:26:32 2020
Total job time: 2.91s(wall), 2.26s(cpu)
Fri Jan 22 16:14:52 2021
*************************************************************
* *

52
output/H2/SF-TDDFT/b3lyp/h2_1,15.log → output/H2/SF-TDDFT/b3lyp/h2_1.15.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,15.inp
qchem h2_1,15.inp_17236.0 /mnt/beegfs/tmpdir/qchem17236/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,15.inp_17236.0 /mnt/beegfs/tmpdir/qchem17236/
Running Job 1 of 1 h2_1.15.inp
qchem h2_1.15.inp_42415.0 /mnt/beegfs/tmpdir/qchem42415/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.15.inp_42415.0 /mnt/beegfs/tmpdir/qchem42415/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,15.inp_17236.0 /mnt/beegfs/tmpdir/qchem17236/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:26:33 2020
Q-Chem begins on Fri Jan 22 16:14:53 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem17236//
Scratch files written to /mnt/beegfs/tmpdir/qchem42415//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -181,7 +181,7 @@ $end
8 -0.9208832018 3.33e-08
9 -0.9208832019 9.76e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.26s wall 2.00s
SCF time: CPU 1.33s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9208832019
Total energy in the final basis set = -0.9208832019
@ -191,10 +191,9 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.020142 0.001959
2 0 16 0.001665 0.001365
3 13 3 0.000022 0.000018
4 16 0 0.000002 0.000001 Roots Converged
1 0 20 0.023666 0.001945
2 0 20 0.000346 0.000042
3 20 0 0.000003 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -288,12 +287,33 @@ $end
<S**2> : 0.9981
S( 1) --> V( 5) amplitude = 0.8960 alpha
S( 2) --> V( 8) amplitude = -0.4426 alpha
Excited state 17: excitation energy (eV) = 30.8056
Total energy for state 17: 0.21120253 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9996 alpha
Excited state 18: excitation energy (eV) = 30.8056
Total energy for state 18: 0.21120253 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9996 alpha
Excited state 19: excitation energy (eV) = 31.1157
Total energy for state 19: 0.22259813 au
<S**2> : 1.0003
S( 1) --> V( 5) amplitude = 0.4426 alpha
S( 2) --> V( 8) amplitude = 0.8962 alpha
Excited state 20: excitation energy (eV) = 33.5728
Total energy for state 20: 0.31289349 au
<S**2> : 0.9909
S( 2) --> V( 9) amplitude = 0.9986 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.83s
CPU time 0.81s
System time 0.00s
Wall time 4.96s
Wall time 1.17s
--------------------------------------------------------------
@ -349,10 +369,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -18.0051
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:26:432020ThuDec1715:26:432020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.15\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:14:562021FriJan2216:14:562021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.15\\\@
Total job time: 9.46s(wall), 2.21s(cpu)
Thu Dec 17 15:26:43 2020
Total job time: 2.86s(wall), 2.25s(cpu)
Fri Jan 22 16:14:56 2021
*************************************************************
* *

52
output/H2/SF-TDDFT/b3lyp/h2_1,20.log → output/H2/SF-TDDFT/b3lyp/h2_1.20.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,20.inp
qchem h2_1,20.inp_17498.0 /mnt/beegfs/tmpdir/qchem17498/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,20.inp_17498.0 /mnt/beegfs/tmpdir/qchem17498/
Running Job 1 of 1 h2_1.20.inp
qchem h2_1.20.inp_42614.0 /mnt/beegfs/tmpdir/qchem42614/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.20.inp_42614.0 /mnt/beegfs/tmpdir/qchem42614/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,20.inp_17498.0 /mnt/beegfs/tmpdir/qchem17498/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:26:43 2020
Q-Chem begins on Fri Jan 22 16:14:56 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem17498//
Scratch files written to /mnt/beegfs/tmpdir/qchem42614//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -182,7 +182,7 @@ $end
9 -0.9299939028 1.10e-09
10 -0.9299939028 9.94e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 1.42s wall 2.00s
SCF time: CPU 1.52s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9299939028
Total energy in the final basis set = -0.9299939028
@ -192,10 +192,9 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.020136 0.001923
2 0 16 0.001153 0.000851
3 13 3 0.000015 0.000011
4 16 0 0.000002 0.000001 Roots Converged
1 0 20 0.023645 0.001904
2 0 20 0.000365 0.000051
3 20 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -291,12 +290,33 @@ $end
<S**2> : 0.9981
S( 1) --> V( 5) amplitude = 0.9588 alpha
S( 2) --> V( 8) amplitude = -0.2820 alpha
Excited state 17: excitation energy (eV) = 30.3029
Total energy for state 17: 0.18361752 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9995 alpha
Excited state 18: excitation energy (eV) = 30.3029
Total energy for state 18: 0.18361752 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9995 alpha
Excited state 19: excitation energy (eV) = 31.0896
Total energy for state 19: 0.21252730 au
<S**2> : 1.0001
S( 1) --> V( 5) amplitude = 0.2820 alpha
S( 2) --> V( 8) amplitude = 0.9589 alpha
Excited state 20: excitation energy (eV) = 34.1281
Total energy for state 20: 0.32419205 au
<S**2> : 0.9911
S( 2) --> V( 9) amplitude = 0.9982 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.84s
CPU time 0.81s
System time 0.00s
Wall time 5.07s
Wall time 1.30s
--------------------------------------------------------------
@ -352,10 +372,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -17.7528
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:26:512020ThuDec1715:26:512020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.2\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:002021FriJan2216:15:002021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.2\\\@
Total job time: 7.98s(wall), 2.36s(cpu)
Thu Dec 17 15:26:51 2020
Total job time: 3.41s(wall), 2.43s(cpu)
Fri Jan 22 16:15:00 2021
*************************************************************
* *

53
output/H2/SF-TDDFT/b3lyp/h2_1,25.log → output/H2/SF-TDDFT/b3lyp/h2_1.25.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,25.inp
qchem h2_1,25.inp_17757.0 /mnt/beegfs/tmpdir/qchem17757/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,25.inp_17757.0 /mnt/beegfs/tmpdir/qchem17757/
Running Job 1 of 1 h2_1.25.inp
qchem h2_1.25.inp_42858.0 /mnt/beegfs/tmpdir/qchem42858/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.25.inp_42858.0 /mnt/beegfs/tmpdir/qchem42858/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,25.inp_17757.0 /mnt/beegfs/tmpdir/qchem17757/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:26:53 2020
Q-Chem begins on Fri Jan 22 16:15:00 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem17757//
Scratch files written to /mnt/beegfs/tmpdir/qchem42858//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -182,7 +182,7 @@ $end
9 -0.9381568525 1.06e-09
10 -0.9381568525 5.71e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 1.41s wall 2.00s
SCF time: CPU 1.56s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9381568525
Total energy in the final basis set = -0.9381568525
@ -192,10 +192,10 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.020101 0.001880
2 0 16 0.000907 0.000603
3 13 3 0.000012 0.000008
4 16 0 0.000002 0.000000 Roots Converged
1 0 20 0.023593 0.001857
2 0 20 0.000420 0.000107
3 19 1 0.000004 0.000001
4 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -291,12 +291,33 @@ $end
<S**2> : 0.9980
S( 1) --> V( 5) amplitude = 0.9775 alpha
S( 2) --> V( 8) amplitude = -0.2080 alpha
Excited state 17: excitation energy (eV) = 29.8326
Total energy for state 17: 0.15817201 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9995 alpha
Excited state 18: excitation energy (eV) = 29.8326
Total energy for state 18: 0.15817201 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9995 alpha
Excited state 19: excitation energy (eV) = 31.0799
Total energy for state 19: 0.20400827 au
<S**2> : 1.0000
S( 1) --> V( 5) amplitude = 0.2080 alpha
S( 2) --> V( 8) amplitude = 0.9776 alpha
Excited state 20: excitation energy (eV) = 34.6515
Total energy for state 20: 0.33526067 au
<S**2> : 0.9912
S( 2) --> V( 9) amplitude = 0.9976 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.84s
CPU time 0.92s
System time 0.00s
Wall time 5.66s
Wall time 1.56s
--------------------------------------------------------------
@ -352,10 +373,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -17.6033
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:27:032020ThuDec1715:27:032020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.25\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:042021FriJan2216:15:042021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.25\\\@
Total job time: 9.92s(wall), 2.35s(cpu)
Thu Dec 17 15:27:03 2020
Total job time: 3.56s(wall), 2.59s(cpu)
Fri Jan 22 16:15:04 2021
*************************************************************
* *

53
output/H2/SF-TDDFT/b3lyp/h2_1,30.log → output/H2/SF-TDDFT/b3lyp/h2_1.30.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,30.inp
qchem h2_1,30.inp_18107.0 /mnt/beegfs/tmpdir/qchem18107/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,30.inp_18107.0 /mnt/beegfs/tmpdir/qchem18107/
Running Job 1 of 1 h2_1.30.inp
qchem h2_1.30.inp_43204.0 /mnt/beegfs/tmpdir/qchem43204/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.30.inp_43204.0 /mnt/beegfs/tmpdir/qchem43204/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,30.inp_18107.0 /mnt/beegfs/tmpdir/qchem18107/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:27:04 2020
Q-Chem begins on Fri Jan 22 16:15:04 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem18107//
Scratch files written to /mnt/beegfs/tmpdir/qchem43204//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -181,7 +181,7 @@ $end
8 -0.9454676840 1.40e-08
9 -0.9454676840 9.38e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.26s wall 1.00s
SCF time: CPU 1.34s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9454676840
Total energy in the final basis set = -0.9454676840
@ -191,10 +191,10 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.020048 0.001792
2 0 16 0.000772 0.000465
3 13 3 0.000011 0.000006
4 16 0 0.000002 0.000000 Roots Converged
1 0 20 0.023522 0.001775
2 0 20 0.000548 0.000236
3 19 1 0.000005 0.000002
4 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -290,12 +290,33 @@ $end
<S**2> : 0.9979
S( 1) --> V( 5) amplitude = 0.9851 alpha
S( 2) --> V( 8) amplitude = -0.1678 alpha
Excited state 17: excitation energy (eV) = 29.3917
Total energy for state 17: 0.13465870 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9994 alpha
Excited state 18: excitation energy (eV) = 29.3917
Total energy for state 18: 0.13465870 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9994 alpha
Excited state 19: excitation energy (eV) = 31.0589
Total energy for state 19: 0.19592535 au
<S**2> : 0.9999
S( 1) --> V( 5) amplitude = 0.1677 alpha
S( 2) --> V( 8) amplitude = 0.9853 alpha
Excited state 20: excitation energy (eV) = 35.1405
Total energy for state 20: 0.34592107 au
<S**2> : 0.9913
S( 2) --> V( 9) amplitude = 0.9965 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.80s
CPU time 0.90s
System time 0.00s
Wall time 2.03s
Wall time 1.71s
--------------------------------------------------------------
@ -351,10 +372,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -17.5460
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:27:092020ThuDec1715:27:092020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.3\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:082021FriJan2216:15:082021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.3\\\@
Total job time: 5.50s(wall), 2.18s(cpu)
Thu Dec 17 15:27:09 2020
Total job time: 3.44s(wall), 2.36s(cpu)
Fri Jan 22 16:15:08 2021
*************************************************************
* *

52
output/H2/SF-TDDFT/b3lyp/h2_1,35.log → output/H2/SF-TDDFT/b3lyp/h2_1.35.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,35.inp
qchem h2_1,35.inp_18305.0 /mnt/beegfs/tmpdir/qchem18305/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,35.inp_18305.0 /mnt/beegfs/tmpdir/qchem18305/
Running Job 1 of 1 h2_1.35.inp
qchem h2_1.35.inp_43425.0 /mnt/beegfs/tmpdir/qchem43425/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.35.inp_43425.0 /mnt/beegfs/tmpdir/qchem43425/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,35.inp_18305.0 /mnt/beegfs/tmpdir/qchem18305/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:27:11 2020
Q-Chem begins on Fri Jan 22 16:15:08 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem18305//
Scratch files written to /mnt/beegfs/tmpdir/qchem43425//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -181,7 +181,7 @@ $end
8 -0.9520114665 1.12e-08
9 -0.9520114665 7.97e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.27s wall 2.00s
SCF time: CPU 1.33s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9520114665
Total energy in the final basis set = -0.9520114665
@ -191,10 +191,10 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.019987 0.001709
2 0 16 0.000690 0.000378
3 13 3 0.000010 0.000005
4 16 0 0.000002 0.000000 Roots Converged
1 0 20 0.023445 0.001718
2 0 20 0.000848 0.000536
3 19 1 0.000006 0.000003
4 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -289,12 +289,32 @@ $end
Total energy for state 16: 0.07974466 au
<S**2> : 0.9977
S( 1) --> V( 5) amplitude = 0.9890 alpha
Excited state 17: excitation energy (eV) = 28.9773
Total energy for state 17: 0.11288422 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9993 alpha
Excited state 18: excitation energy (eV) = 28.9773
Total energy for state 18: 0.11288422 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9993 alpha
Excited state 19: excitation energy (eV) = 31.0230
Total energy for state 19: 0.18806220 au
<S**2> : 0.9999
S( 2) --> V( 8) amplitude = 0.9892 alpha
Excited state 20: excitation energy (eV) = 35.5927
Total energy for state 20: 0.35599621 au
<S**2> : 0.9915
S( 2) --> V( 9) amplitude = 0.9935 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.83s
CPU time 0.91s
System time 0.00s
Wall time 3.53s
Wall time 1.27s
--------------------------------------------------------------
@ -350,10 +370,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -17.5715
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:27:192020ThuDec1715:27:192020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.35\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:112021FriJan2216:15:112021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.35\\\@
Total job time: 7.55s(wall), 2.22s(cpu)
Thu Dec 17 15:27:19 2020
Total job time: 2.92s(wall), 2.34s(cpu)
Fri Jan 22 16:15:11 2021
*************************************************************
* *

53
output/H2/SF-TDDFT/b3lyp/h2_1,40.log → output/H2/SF-TDDFT/b3lyp/h2_1.40.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,40.inp
qchem h2_1,40.inp_18619.0 /mnt/beegfs/tmpdir/qchem18619/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,40.inp_18619.0 /mnt/beegfs/tmpdir/qchem18619/
Running Job 1 of 1 h2_1.40.inp
qchem h2_1.40.inp_43543.0 /mnt/beegfs/tmpdir/qchem43543/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.40.inp_43543.0 /mnt/beegfs/tmpdir/qchem43543/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,40.inp_18619.0 /mnt/beegfs/tmpdir/qchem18619/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:27:20 2020
Q-Chem begins on Fri Jan 22 16:15:11 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem18619//
Scratch files written to /mnt/beegfs/tmpdir/qchem43543//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -181,7 +181,7 @@ $end
8 -0.9578640774 9.26e-09
9 -0.9578640774 6.66e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.27s wall 2.00s
SCF time: CPU 1.41s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9578640774
Total energy in the final basis set = -0.9578640774
@ -191,10 +191,10 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.019912 0.001729
2 0 16 0.000638 0.000320
3 13 3 0.000009 0.000004
4 16 0 0.000002 0.000000 Roots Converged
1 0 20 0.023355 0.001760
2 0 20 0.001694 0.001385
3 19 1 0.000008 0.000005
4 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -290,12 +290,33 @@ $end
Total energy for state 16: 0.05545813 au
<S**2> : 0.9975
S( 1) --> V( 5) amplitude = 0.9913 alpha
Excited state 17: excitation energy (eV) = 28.5867
Total energy for state 17: 0.09267730 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9992 alpha
Excited state 18: excitation energy (eV) = 28.5867
Total energy for state 18: 0.09267730 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9992 alpha
Excited state 19: excitation energy (eV) = 30.9732
Total energy for state 19: 0.18038059 au
<S**2> : 0.9999
S( 2) --> V( 8) amplitude = 0.9914 alpha
Excited state 20: excitation energy (eV) = 35.9989
Total energy for state 20: 0.36506956 au
<S**2> : 0.9918
S( 1) --> V( 8) amplitude = -0.1822 alpha
S( 2) --> V( 9) amplitude = 0.9801 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.83s
CPU time 0.92s
System time 0.00s
Wall time 5.15s
Wall time 1.15s
--------------------------------------------------------------
@ -351,10 +372,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -17.6717
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:27:292020ThuDec1715:27:292020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.4\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:142021FriJan2216:15:142021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.4\\\@
Total job time: 9.85s(wall), 2.21s(cpu)
Thu Dec 17 15:27:29 2020
Total job time: 2.90s(wall), 2.44s(cpu)
Fri Jan 22 16:15:14 2021
*************************************************************
* *

53
output/H2/SF-TDDFT/b3lyp/h2_1,45.log → output/H2/SF-TDDFT/b3lyp/h2_1.45.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,45.inp
qchem h2_1,45.inp_18899.0 /mnt/beegfs/tmpdir/qchem18899/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,45.inp_18899.0 /mnt/beegfs/tmpdir/qchem18899/
Running Job 1 of 1 h2_1.45.inp
qchem h2_1.45.inp_43743.0 /mnt/beegfs/tmpdir/qchem43743/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.45.inp_43743.0 /mnt/beegfs/tmpdir/qchem43743/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,45.inp_18899.0 /mnt/beegfs/tmpdir/qchem18899/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:27:31 2020
Q-Chem begins on Fri Jan 22 16:15:14 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem18899//
Scratch files written to /mnt/beegfs/tmpdir/qchem43743//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -181,7 +181,7 @@ $end
8 -0.9630938308 7.89e-09
9 -0.9630938308 5.56e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.27s wall 2.00s
SCF time: CPU 1.33s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9630938308
Total energy in the final basis set = -0.9630938308
@ -191,10 +191,10 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.019827 0.001747
2 0 16 0.000604 0.000280
3 13 3 0.000009 0.000004
4 16 0 0.000002 0.000000 Roots Converged
1 0 20 0.022938 0.001662
2 0 20 0.004046 0.003722
3 19 1 0.000022 0.000019
4 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -291,12 +291,33 @@ $end
Total energy for state 16: 0.03263088 au
<S**2> : 0.9972
S( 1) --> V( 5) amplitude = 0.9927 alpha
Excited state 17: excitation energy (eV) = 28.2178
Total energy for state 17: 0.07389180 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9991 alpha
Excited state 18: excitation energy (eV) = 28.2178
Total energy for state 18: 0.07389180 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9991 alpha
Excited state 19: excitation energy (eV) = 30.9094
Total energy for state 19: 0.17280715 au
<S**2> : 0.9999
S( 2) --> V( 8) amplitude = 0.9929 alpha
Excited state 20: excitation energy (eV) = 36.2568
Total energy for state 20: 0.36931961 au
<S**2> : 0.9951
S( 1) --> V( 8) amplitude = 0.6564 alpha
S( 2) --> V( 9) amplitude = -0.7502 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.83s
CPU time 0.93s
System time 0.00s
Wall time 4.49s
Wall time 1.15s
--------------------------------------------------------------
@ -352,10 +373,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -17.8396
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:27:392020ThuDec1715:27:392020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.45\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:172021FriJan2216:15:172021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.45\\\@
Total job time: 7.86s(wall), 2.21s(cpu)
Thu Dec 17 15:27:39 2020
Total job time: 2.84s(wall), 2.37s(cpu)
Fri Jan 22 16:15:17 2021
*************************************************************
* *

53
output/H2/SF-TDDFT/b3lyp/h2_1,50.log → output/H2/SF-TDDFT/b3lyp/h2_1.50.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,50.inp
qchem h2_1,50.inp_19128.0 /mnt/beegfs/tmpdir/qchem19128/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,50.inp_19128.0 /mnt/beegfs/tmpdir/qchem19128/
Running Job 1 of 1 h2_1.50.inp
qchem h2_1.50.inp_43937.0 /mnt/beegfs/tmpdir/qchem43937/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.50.inp_43937.0 /mnt/beegfs/tmpdir/qchem43937/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,50.inp_19128.0 /mnt/beegfs/tmpdir/qchem19128/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:27:40 2020
Q-Chem begins on Fri Jan 22 16:15:17 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem19128//
Scratch files written to /mnt/beegfs/tmpdir/qchem43937//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -181,7 +181,7 @@ $end
8 -0.9677631099 6.98e-09
9 -0.9677631099 4.63e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.25s wall 2.00s
SCF time: CPU 1.34s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9677631099
Total energy in the final basis set = -0.9677631099
@ -191,10 +191,10 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.019686 0.001763
2 0 16 0.000584 0.000251
3 13 3 0.000009 0.000004
4 16 0 0.000002 0.000000 Roots Converged
1 0 20 0.022767 0.001675
2 0 20 0.001391 0.001072
3 19 1 0.000008 0.000005
4 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -293,12 +293,33 @@ $end
Total energy for state 16: 0.01130346 au
<S**2> : 0.9969
S( 1) --> V( 5) amplitude = 0.9936 alpha
Excited state 17: excitation energy (eV) = 27.8690
Total energy for state 17: 0.05640479 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9990 alpha
Excited state 18: excitation energy (eV) = 27.8690
Total energy for state 18: 0.05640479 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9990 alpha
Excited state 19: excitation energy (eV) = 30.8299
Total energy for state 19: 0.16521345 au
<S**2> : 0.9999
S( 2) --> V( 8) amplitude = 0.9938 alpha
Excited state 20: excitation energy (eV) = 35.9624
Total energy for state 20: 0.35382910 au
<S**2> : 0.9986
S( 1) --> V( 8) amplitude = 0.9706 alpha
S( 2) --> V( 9) amplitude = -0.2344 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.82s
CPU time 0.93s
System time 0.00s
Wall time 4.67s
Wall time 1.13s
--------------------------------------------------------------
@ -354,10 +375,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -18.0690
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:27:492020ThuDec1715:27:492020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.5\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:202021FriJan2216:15:202021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.5\\\@
Total job time: 8.96s(wall), 2.21s(cpu)
Thu Dec 17 15:27:49 2020
Total job time: 2.82s(wall), 2.38s(cpu)
Fri Jan 22 16:15:20 2021
*************************************************************
* *

52
output/H2/SF-TDDFT/b3lyp/h2_1,55.log → output/H2/SF-TDDFT/b3lyp/h2_1.55.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,55.inp
qchem h2_1,55.inp_19388.0 /mnt/beegfs/tmpdir/qchem19388/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,55.inp_19388.0 /mnt/beegfs/tmpdir/qchem19388/
Running Job 1 of 1 h2_1.55.inp
qchem h2_1.55.inp_44134.0 /mnt/beegfs/tmpdir/qchem44134/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.55.inp_44134.0 /mnt/beegfs/tmpdir/qchem44134/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,55.inp_19388.0 /mnt/beegfs/tmpdir/qchem19388/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:27:50 2020
Q-Chem begins on Fri Jan 22 16:15:20 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem19388//
Scratch files written to /mnt/beegfs/tmpdir/qchem44134//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -181,7 +181,7 @@ $end
8 -0.9719288256 6.38e-09
9 -0.9719288256 3.87e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.29s wall 2.00s
SCF time: CPU 1.38s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9719288256
Total energy in the final basis set = -0.9719288256
@ -191,10 +191,10 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.019698 0.001777
2 0 16 0.000572 0.000229
3 13 3 0.000009 0.000003
4 16 0 0.000002 0.000000 Roots Converged
1 0 20 0.022746 0.001688
2 0 20 0.000845 0.000529
3 19 1 0.000005 0.000002
4 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -291,12 +291,32 @@ $end
Total energy for state 16: -0.00860134 au
<S**2> : 0.9966
S( 1) --> V( 5) amplitude = 0.9942 alpha
Excited state 17: excitation energy (eV) = 27.5390
Total energy for state 17: 0.04011244 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9989 alpha
Excited state 18: excitation energy (eV) = 27.5390
Total energy for state 18: 0.04011244 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9989 alpha
Excited state 19: excitation energy (eV) = 30.7326
Total energy for state 19: 0.15747409 au
<S**2> : 0.9999
S( 2) --> V( 8) amplitude = 0.9944 alpha
Excited state 20: excitation energy (eV) = 35.5305
Total energy for state 20: 0.33379289 au
<S**2> : 0.9988
S( 1) --> V( 8) amplitude = 0.9903 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.84s
CPU time 0.94s
System time 0.00s
Wall time 3.26s
Wall time 1.15s
--------------------------------------------------------------
@ -352,10 +372,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -18.3548
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:27:562020ThuDec1715:27:562020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.55\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:232021FriJan2216:15:232021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.55\\\@
Total job time: 6.50s(wall), 2.24s(cpu)
Thu Dec 17 15:27:56 2020
Total job time: 2.86s(wall), 2.43s(cpu)
Fri Jan 22 16:15:23 2021
*************************************************************
* *

52
output/H2/SF-TDDFT/b3lyp/h2_1,60.log → output/H2/SF-TDDFT/b3lyp/h2_1.60.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,60.inp
qchem h2_1,60.inp_19601.0 /mnt/beegfs/tmpdir/qchem19601/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,60.inp_19601.0 /mnt/beegfs/tmpdir/qchem19601/
Running Job 1 of 1 h2_1.60.inp
qchem h2_1.60.inp_44331.0 /mnt/beegfs/tmpdir/qchem44331/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.60.inp_44331.0 /mnt/beegfs/tmpdir/qchem44331/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,60.inp_19601.0 /mnt/beegfs/tmpdir/qchem19601/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:27:57 2020
Q-Chem begins on Fri Jan 22 16:15:23 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem19601//
Scratch files written to /mnt/beegfs/tmpdir/qchem44331//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -181,7 +181,7 @@ $end
8 -0.9756421148 6.03e-09
9 -0.9756421148 3.22e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.27s wall 1.00s
SCF time: CPU 1.36s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9756421148
Total energy in the final basis set = -0.9756421148
@ -191,10 +191,10 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.019768 0.001789
2 0 16 0.000563 0.000211
3 13 3 0.000009 0.000003
4 16 0 0.000002 0.000000 Roots Converged
1 0 20 0.022765 0.001700
2 0 20 0.000646 0.000335
3 19 1 0.000004 0.000001
4 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -291,12 +291,32 @@ $end
Total energy for state 16: -0.02727000 au
<S**2> : 0.9963
S( 1) --> V( 5) amplitude = 0.9946 alpha
Excited state 17: excitation energy (eV) = 27.2268
Total energy for state 17: 0.02492500 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9987 alpha
Excited state 18: excitation energy (eV) = 27.2268
Total energy for state 18: 0.02492500 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9987 alpha
Excited state 19: excitation energy (eV) = 30.6174
Total energy for state 19: 0.14952605 au
<S**2> : 1.0000
S( 2) --> V( 8) amplitude = 0.9949 alpha
Excited state 20: excitation energy (eV) = 35.0911
Total energy for state 20: 0.31393104 au
<S**2> : 0.9989
S( 1) --> V( 8) amplitude = 0.9945 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.84s
CPU time 0.92s
System time 0.00s
Wall time 2.42s
Wall time 1.17s
--------------------------------------------------------------
@ -352,10 +372,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -18.6927
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:28:032020ThuDec1715:28:032020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.6\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:262021FriJan2216:15:262021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.6\\\@
Total job time: 5.68s(wall), 2.22s(cpu)
Thu Dec 17 15:28:03 2020
Total job time: 2.90s(wall), 2.39s(cpu)
Fri Jan 22 16:15:26 2021
*************************************************************
* *

51
output/H2/SF-TDDFT/b3lyp/h2_1,65.log → output/H2/SF-TDDFT/b3lyp/h2_1.65.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,65.inp
qchem h2_1,65.inp_19798.0 /mnt/beegfs/tmpdir/qchem19798/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,65.inp_19798.0 /mnt/beegfs/tmpdir/qchem19798/
Running Job 1 of 1 h2_1.65.inp
qchem h2_1.65.inp_44476.0 /mnt/beegfs/tmpdir/qchem44476/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.65.inp_44476.0 /mnt/beegfs/tmpdir/qchem44476/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,65.inp_19798.0 /mnt/beegfs/tmpdir/qchem19798/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:28:04 2020
Q-Chem begins on Fri Jan 22 16:15:26 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem19798//
Scratch files written to /mnt/beegfs/tmpdir/qchem44476//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -181,7 +181,7 @@ $end
8 -0.9789486921 5.82e-09
9 -0.9789486921 2.72e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.29s wall 2.00s
SCF time: CPU 1.36s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9789486921
Total energy in the final basis set = -0.9789486921
@ -191,10 +191,9 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.019658 0.001800
2 0 16 0.000557 0.000196
3 13 3 0.000009 0.000003
4 16 0 0.000002 0.000000 Roots Converged
1 0 20 0.022612 0.001711
2 0 20 0.000543 0.000238
3 20 0 0.000004 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -291,12 +290,32 @@ $end
Total energy for state 16: -0.04493081 au
<S**2> : 0.9960
S( 1) --> V( 5) amplitude = 0.9949 alpha
Excited state 17: excitation energy (eV) = 26.9314
Total energy for state 17: 0.01076132 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9985 alpha
Excited state 18: excitation energy (eV) = 26.9314
Total energy for state 18: 0.01076132 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9985 alpha
Excited state 19: excitation energy (eV) = 30.4862
Total energy for state 19: 0.14139699 au
<S**2> : 1.0000
S( 2) --> V( 8) amplitude = 0.9952 alpha
Excited state 20: excitation energy (eV) = 34.6545
Total energy for state 20: 0.29458189 au
<S**2> : 0.9989
S( 1) --> V( 8) amplitude = 0.9961 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.86s
CPU time 0.80s
System time 0.00s
Wall time 5.48s
Wall time 0.98s
--------------------------------------------------------------
@ -352,10 +371,10 @@ $end
XZZZ -0.0000 YZZZ 0.0000 ZZZZ -19.0789
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:28:122020ThuDec1715:28:122020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.65\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:292021FriJan2216:15:292021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.65\\\@
Total job time: 8.04s(wall), 2.26s(cpu)
Thu Dec 17 15:28:12 2020
Total job time: 2.61s(wall), 2.26s(cpu)
Fri Jan 22 16:15:29 2021
*************************************************************
* *

51
output/H2/SF-TDDFT/b3lyp/h2_1,70.log → output/H2/SF-TDDFT/b3lyp/h2_1.70.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,70.inp
qchem h2_1,70.inp_20128.0 /mnt/beegfs/tmpdir/qchem20128/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,70.inp_20128.0 /mnt/beegfs/tmpdir/qchem20128/
Running Job 1 of 1 h2_1.70.inp
qchem h2_1.70.inp_44672.0 /mnt/beegfs/tmpdir/qchem44672/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.70.inp_44672.0 /mnt/beegfs/tmpdir/qchem44672/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,70.inp_20128.0 /mnt/beegfs/tmpdir/qchem20128/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:28:13 2020
Q-Chem begins on Fri Jan 22 16:15:29 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem20128//
Scratch files written to /mnt/beegfs/tmpdir/qchem44672//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -181,7 +181,7 @@ $end
8 -0.9818901646 5.72e-09
9 -0.9818901646 2.30e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.67s wall 2.00s
SCF time: CPU 1.33s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9818901646
Total energy in the final basis set = -0.9818901646
@ -191,10 +191,9 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.019555 0.001810
2 0 16 0.000553 0.000182
3 13 3 0.000009 0.000003
4 16 0 0.000002 0.000000 Roots Converged
1 0 20 0.022465 0.001722
2 0 20 0.000481 0.000180
3 20 0 0.000003 0.000001 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -289,12 +288,32 @@ $end
Total energy for state 16: -0.06177595 au
<S**2> : 0.9956
S( 1) --> V( 5) amplitude = 0.9951 alpha
Excited state 17: excitation energy (eV) = 26.6518
Total energy for state 17: -0.00245617 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9983 alpha
Excited state 18: excitation energy (eV) = 26.6518
Total energy for state 18: -0.00245617 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9983 alpha
Excited state 19: excitation energy (eV) = 30.3431
Total energy for state 19: 0.13319971 au
<S**2> : 1.0000
S( 2) --> V( 8) amplitude = 0.9955 alpha
Excited state 20: excitation energy (eV) = 34.2257
Total energy for state 20: 0.27588140 au
<S**2> : 0.9990
S( 1) --> V( 8) amplitude = 0.9969 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 1.20s
CPU time 0.79s
System time 0.00s
Wall time 4.98s
Wall time 0.97s
--------------------------------------------------------------
@ -350,10 +369,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -19.5104
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:28:242020ThuDec1715:28:242020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.7\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:322021FriJan2216:15:322021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.7\\\@
Total job time: 10.30s(wall), 3.00s(cpu)
Thu Dec 17 15:28:24 2020
Total job time: 2.63s(wall), 2.24s(cpu)
Fri Jan 22 16:15:32 2021
*************************************************************
* *

51
output/H2/SF-TDDFT/b3lyp/h2_1,75.log → output/H2/SF-TDDFT/b3lyp/h2_1.75.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,75.inp
qchem h2_1,75.inp_20555.0 /mnt/beegfs/tmpdir/qchem20555/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,75.inp_20555.0 /mnt/beegfs/tmpdir/qchem20555/
Running Job 1 of 1 h2_1.75.inp
qchem h2_1.75.inp_44870.0 /mnt/beegfs/tmpdir/qchem44870/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.75.inp_44870.0 /mnt/beegfs/tmpdir/qchem44870/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,75.inp_20555.0 /mnt/beegfs/tmpdir/qchem20555/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:28:25 2020
Q-Chem begins on Fri Jan 22 16:15:32 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem20555//
Scratch files written to /mnt/beegfs/tmpdir/qchem44870//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -181,7 +181,7 @@ $end
8 -0.9845049407 5.71e-09
9 -0.9845049407 1.89e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.27s wall 2.00s
SCF time: CPU 1.36s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9845049407
Total energy in the final basis set = -0.9845049407
@ -191,10 +191,9 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.019459 0.001818
2 0 16 0.000549 0.000169
3 13 3 0.000009 0.000002
4 16 0 0.000002 0.000000 Roots Converged
1 0 20 0.022325 0.001733
2 0 20 0.000438 0.000142
3 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -289,12 +288,32 @@ $end
Total energy for state 16: -0.07791986 au
<S**2> : 0.9952
S( 1) --> V( 5) amplitude = 0.9953 alpha
Excited state 17: excitation energy (eV) = 26.3869
Total energy for state 17: -0.01480360 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9981 alpha
Excited state 18: excitation energy (eV) = 26.3869
Total energy for state 18: -0.01480360 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9981 alpha
Excited state 19: excitation energy (eV) = 30.1938
Total energy for state 19: 0.12509735 au
<S**2> : 1.0001
S( 2) --> V( 8) amplitude = 0.9957 alpha
Excited state 20: excitation energy (eV) = 33.8094
Total energy for state 20: 0.25796612 au
<S**2> : 0.9991
S( 1) --> V( 8) amplitude = 0.9973 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.84s
CPU time 0.80s
System time 0.00s
Wall time 5.11s
Wall time 0.98s
--------------------------------------------------------------
@ -350,10 +369,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -19.9843
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:28:332020ThuDec1715:28:332020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.75\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:352021FriJan2216:15:352021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.75\\\@
Total job time: 8.62s(wall), 2.22s(cpu)
Thu Dec 17 15:28:33 2020
Total job time: 2.68s(wall), 2.27s(cpu)
Fri Jan 22 16:15:35 2021
*************************************************************
* *

51
output/H2/SF-TDDFT/b3lyp/h2_1,80.log → output/H2/SF-TDDFT/b3lyp/h2_1.80.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,80.inp
qchem h2_1,80.inp_20896.0 /mnt/beegfs/tmpdir/qchem20896/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,80.inp_20896.0 /mnt/beegfs/tmpdir/qchem20896/
Running Job 1 of 1 h2_1.80.inp
qchem h2_1.80.inp_44988.0 /mnt/beegfs/tmpdir/qchem44988/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.80.inp_44988.0 /mnt/beegfs/tmpdir/qchem44988/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,80.inp_20896.0 /mnt/beegfs/tmpdir/qchem20896/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:28:35 2020
Q-Chem begins on Fri Jan 22 16:15:35 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem20896//
Scratch files written to /mnt/beegfs/tmpdir/qchem44988//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -181,7 +181,7 @@ $end
8 -0.9868280492 5.75e-09
9 -0.9868280492 1.55e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.28s wall 1.00s
SCF time: CPU 1.36s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9868280492
Total energy in the final basis set = -0.9868280492
@ -191,10 +191,9 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.019372 0.001826
2 0 16 0.000547 0.000157
3 13 3 0.000009 0.000002
4 16 0 0.000002 0.000000 Roots Converged
1 0 20 0.022192 0.001743
2 0 20 0.000408 0.000115
3 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -289,12 +288,32 @@ $end
Total energy for state 16: -0.09339950 au
<S**2> : 0.9948
S( 1) --> V( 5) amplitude = 0.9954 alpha
Excited state 17: excitation energy (eV) = 26.1358
Total energy for state 17: -0.02635395 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9979 alpha
Excited state 18: excitation energy (eV) = 26.1358
Total energy for state 18: -0.02635395 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9979 alpha
Excited state 19: excitation energy (eV) = 30.0434
Total energy for state 19: 0.11724798 au
<S**2> : 1.0001
S( 2) --> V( 8) amplitude = 0.9959 alpha
Excited state 20: excitation energy (eV) = 33.4097
Total energy for state 20: 0.24095561 au
<S**2> : 0.9992
S( 1) --> V( 8) amplitude = 0.9976 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.84s
CPU time 0.85s
System time 0.00s
Wall time 5.24s
Wall time 1.04s
--------------------------------------------------------------
@ -350,10 +369,10 @@ $end
XZZZ 0.0000 YZZZ -0.0000 ZZZZ -20.4982
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:28:452020ThuDec1715:28:452020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.8\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:382021FriJan2216:15:382021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.8\\\@
Total job time: 10.47s(wall), 2.23s(cpu)
Thu Dec 17 15:28:45 2020
Total job time: 2.71s(wall), 2.32s(cpu)
Fri Jan 22 16:15:38 2021
*************************************************************
* *

51
output/H2/SF-TDDFT/b3lyp/h2_1,85.log → output/H2/SF-TDDFT/b3lyp/h2_1.85.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,85.inp
qchem h2_1,85.inp_21242.0 /mnt/beegfs/tmpdir/qchem21242/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,85.inp_21242.0 /mnt/beegfs/tmpdir/qchem21242/
Running Job 1 of 1 h2_1.85.inp
qchem h2_1.85.inp_45224.0 /mnt/beegfs/tmpdir/qchem45224/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.85.inp_45224.0 /mnt/beegfs/tmpdir/qchem45224/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,85.inp_21242.0 /mnt/beegfs/tmpdir/qchem21242/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:28:47 2020
Q-Chem begins on Fri Jan 22 16:15:38 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem21242//
Scratch files written to /mnt/beegfs/tmpdir/qchem45224//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -181,7 +181,7 @@ $end
8 -0.9888906202 5.83e-09
9 -0.9888906202 1.23e-10 Convergence criterion met
---------------------------------------
SCF time: CPU 1.25s wall 2.00s
SCF time: CPU 1.34s wall 2.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9888906202
Total energy in the final basis set = -0.9888906202
@ -191,10 +191,9 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.019294 0.001833
2 0 16 0.000546 0.000146
3 13 3 0.000009 0.000003
4 16 0 0.000002 0.000000 Roots Converged
1 0 20 0.022067 0.001753
2 0 20 0.000386 0.000096
3 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -289,12 +288,32 @@ $end
Total energy for state 16: -0.10819728 au
<S**2> : 0.9944
S( 1) --> V( 5) amplitude = 0.9955 alpha
Excited state 17: excitation energy (eV) = 25.8975
Total energy for state 17: -0.03717413 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9976 alpha
Excited state 18: excitation energy (eV) = 25.8975
Total energy for state 18: -0.03717413 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9976 alpha
Excited state 19: excitation energy (eV) = 29.8954
Total energy for state 19: 0.10974488 au
<S**2> : 1.0001
S( 2) --> V( 8) amplitude = 0.9960 alpha
Excited state 20: excitation energy (eV) = 33.0290
Total energy for state 20: 0.22490348 au
<S**2> : 0.9993
S( 1) --> V( 8) amplitude = 0.9977 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.84s
CPU time 0.82s
System time 0.00s
Wall time 2.81s
Wall time 1.01s
--------------------------------------------------------------
@ -350,10 +369,10 @@ $end
XZZZ 0.0000 YZZZ 0.0000 ZZZZ -21.0503
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:28:552020ThuDec1715:28:552020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.85\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:412021FriJan2216:15:412021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.85\\\@
Total job time: 7.82s(wall), 2.22s(cpu)
Thu Dec 17 15:28:55 2020
Total job time: 2.67s(wall), 2.28s(cpu)
Fri Jan 22 16:15:41 2021
*************************************************************
* *

51
output/H2/SF-TDDFT/b3lyp/h2_1,90.log → output/H2/SF-TDDFT/b3lyp/h2_1.90.log
View File

@ -1,7 +1,7 @@
Running Job 1 of 1 h2_1,90.inp
qchem h2_1,90.inp_21489.0 /mnt/beegfs/tmpdir/qchem21489/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1,90.inp_21489.0 /mnt/beegfs/tmpdir/qchem21489/
Running Job 1 of 1 h2_1.90.inp
qchem h2_1.90.inp_45433.0 /mnt/beegfs/tmpdir/qchem45433/ 0
/share/apps/common/q-chem/5.2.1/exe/qcprog.exe_s h2_1.90.inp_45433.0 /mnt/beegfs/tmpdir/qchem45433/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
@ -73,12 +73,12 @@ qchem h2_1,90.inp_21489.0 /mnt/beegfs/tmpdir/qchem21489/ 0
Parts of Q-Chem use Armadillo 8.300.2 (Tropical Shenanigans).
http://arma.sourceforge.net/
Q-Chem begins on Thu Dec 17 15:28:57 2020
Q-Chem begins on Fri Jan 22 16:15:41 2021
Host:
0
Scratch files written to /mnt/beegfs/tmpdir/qchem21489//
Scratch files written to /mnt/beegfs/tmpdir/qchem45433//
Jul1719 |scratch|qcdevops|jenkins|workspace|build_RNUM 6358
Processing $rem in /share/apps/common/q-chem/5.2.1/config/preferences:
MEM_TOTAL 5000
@ -112,7 +112,7 @@ MAX_SCF_CYCLES = 100
MAX_CIS_CYCLES = 100
SPIN_FLIP = TRUE
UNRESTRICTED = TRUE
CIS_N_ROOTS = 16
CIS_N_ROOTS = 20
RPA = FALSE
$end
--------------------------------------------------------------
@ -181,7 +181,7 @@ $end
8 -0.9907199624 5.92e-09
9 -0.9907199624 9.47e-11 Convergence criterion met
---------------------------------------
SCF time: CPU 1.26s wall 2.00s
SCF time: CPU 1.32s wall 1.00s
<S^2> = 2.000000000
SCF energy in the final basis set = -0.9907199624
Total energy in the final basis set = -0.9907199624
@ -191,10 +191,9 @@ $end
---------------------------------------------------
Iter Rts Conv Rts Left Ttl Dev Max Dev
---------------------------------------------------
1 0 16 0.019224 0.001839
2 0 16 0.000547 0.000137
3 13 3 0.000009 0.000003
4 16 0 0.000002 0.000000 Roots Converged
1 0 20 0.021950 0.001762
2 0 20 0.000368 0.000082
3 20 0 0.000003 0.000000 Roots Converged
---------------------------------------------------
---------------------------------------------------
@ -289,12 +288,32 @@ $end
Total energy for state 16: -0.12226790 au
<S**2> : 0.9940
S( 1) --> V( 5) amplitude = 0.9956 alpha
Excited state 17: excitation energy (eV) = 25.6712
Total energy for state 17: -0.04732210 au
<S**2> : 1.0000
S( 1) --> V( 7) amplitude = 0.9972 alpha
Excited state 18: excitation energy (eV) = 25.6712
Total energy for state 18: -0.04732210 au
<S**2> : 1.0000
S( 1) --> V( 6) amplitude = 0.9972 alpha
Excited state 19: excitation energy (eV) = 29.7502
Total energy for state 19: 0.10257996 au
<S**2> : 1.0001
S( 2) --> V( 8) amplitude = 0.9961 alpha
Excited state 20: excitation energy (eV) = 32.6668
Total energy for state 20: 0.20976434 au
<S**2> : 0.9994
S( 1) --> V( 8) amplitude = 0.9978 alpha
---------------------------------------------------
SETman timing summary (seconds)
CPU time 0.83s
CPU time 0.81s
System time 0.00s
Wall time 6.09s
Wall time 0.98s
--------------------------------------------------------------
@ -350,10 +369,10 @@ $end
XZZZ -0.0000 YZZZ -0.0000 ZZZZ -21.6390
-----------------------------------------------------------------
Archival summary:
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\ThuDec1715:29:082020ThuDec1715:29:082020\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.9\\\@
1\1\lcpq-curie.ups-tlse.fr\SP\ProcedureUnspecified\BasisUnspecified\2(3)\emonino\FriJan2216:15:442021FriJan2216:15:442021\0\\#,ProcedureUnspecified,BasisUnspecified,\\0,3\H\H,1,1.9\\\@
Total job time: 11.12s(wall), 2.21s(cpu)
Thu Dec 17 15:29:08 2020
Total job time: 2.58s(wall), 2.23s(cpu)
Fri Jan 22 16:15:44 2021
*************************************************************
* *

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