[molpro-user] Molpro hangs with RASSCF with large active space
Leon Freitag
leon_fraitak at mail.ru
Fri Feb 25 22:56:33 GMT 2011
Dear Molpro users,
I'm trying to run a large almost full valence + 9 Rydberg orbitals RASSCF
calculation with fluoroethylene -- RAS (16,23) with 14 orbitals in RAS2 and 9
orbitals in RAS3), and Molpro 2010 just gets stuck eating CPU time.
Now that wouldn't be that surprising for such a large calculation, but it
seems to me, that it gets stuck even before the first iteration. There's also
no hard drive I/O, and memory usage does not increase. The compute node I'm
trying to run this on has 4 quad core Intel Xeons E7330 with 128 GB of RAM, so
at least hardware wise the system should be capable to run this.
I also ran the same calculation in Molcas on the same machine; it finished the
first RASSCF iteration in about two weeks (using just one CPU), but as Molcas'
RASSCF code isn't parallel, I stopped the Molcas job in favour of Molpro using
all 16 cores. Now Molpro is stuck for another two weeks hogging 16 cores, but
has not produced any signs of even entering the first iteration.
Input and output (so far) are attached.
Does anyone have a clue what is going on there?
Thanks in advance,
Leon
P.S. A note for the moderator: I was posting this from the wrong adress
previously.
-------------- next part --------------
***, Fluoroethylene RAS 16,23 (16,14,0,9) [0,1]
file,2,ras1623.wfu
memory,900,m;
gprint,basis,micro,ref,cpu,io;
print,orbitals,civector;
basis=aug-cc-pVTZ
geomtyp=xyz
angstrom
nosym
geometry={
6
title
C, 0.000000, 0.000000, 0.000000,
C, 0.000000, 0.000000, 1.328471,
F, 1.137470, 0.000000, -0.713851,
H, -0.944155, 0.000246, 1.852347,
H, 0.922830, -0.000014, 1.890922,
H, -0.880812, 0.000150, -0.627995
}
{hf,orbital=2100.2};
!put,molden,dmfe_scf.molden;orb,2100.2
{multi,maxit=200
natorb,2110.2
save,ref=4000.2
frozen,3
closed,4
occ,27
wf,24,1,0
state,15
restrict,0,1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1
};
put,molden,dmfe_ras1623.molden;orb,2110.2
-------------- next part --------------
***,Fluoroethylene RAS 16,23 (16,14,0,9) [0,1]
file,2,ras1623.wfu
memory,900,m;
gprint,basis,micro,ref,cpu,io;
print,orbitals,civector;
basis=aug-cc-pVTZ
geomtyp=xyz
angstrom
nosym
geometry={
6
title
C, 0.000000, 0.000000, 0.000000,
C, 0.000000, 0.000000, 1.328471,
F, 1.137470, 0.000000, -0.713851,
H, -0.944155, 0.000246, 1.852347,
H, 0.922830, -0.000014, 1.890922,
H, -0.880812, 0.000150, -0.627995
}
{hf,orbital=2100.2};
!put,molden,dmfe_scf.molden;orb,2100.2
{multi,maxit=200
natorb,2110.2
save,ref=4000.2
frozen,3
closed,4
occ,27
wf,24,1,0
state,15
restrict,0,1,19.1,20.1,21.1,22.1,23.1,24.1,25.1,26.1,27.1
};
put,molden,dmfe_ras1623.molden;orb,2110.2
Variables initialized (632), CPU time= 0.05 sec
Commands initialized (426), CPU time= 0.04 sec, 469 directives.
Default parameters read. Elapsed time= 0.51 sec
Checking input...
Passed
1
*** PROGRAM SYSTEM MOLPRO ***
Copyright, University College Cardiff Consultants Limited, 2008
Version 2009.1 linked 5 Feb 2010 17:50:30
**********************************************************************************************************************************
LABEL * Fluoroethylene RAS 16,23 (16,14,0,9) [0,1]
Linux-2.6.18-128.el5/(x86_64) 64 bit mpp version DATE: 23-Feb-11 TIME: 11:53:35
**********************************************************************************************************************************
Patch level: 28
**********************************************************************************************************************************
Variable memory set to 8000000 words, buffer space 230000 words
Permanent file 2 ras1623.wfu assigned. Implementation=df
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
2 1 0.03 500
VAR
PROGRAMS * TOTAL FILE
CPU TIMES * 0.28 0.00
REAL TIME * 0.90 SEC
DISK USED * 0.52 MB
**********************************************************************************************************************************
Variable memory released
Variable memory set to 900000000 words, buffer space 230000 words, ibase= 94506734
SETTING BASIS = AUG-CC-PVTZ
SETTING GEOMTYP = XYZ
ZSYMEL=NOSYM
ZUNIT=ANG
RESERVING 8192. WORDS FOR RECORD 610.1 BASINPIMPLEMENTATION=df EXTENSION= 0 ADDRESS= 132498.
RESERVING 8192. WORDS FOR RECORD 610.2 BASINPIMPLEMENTATION=df EXTENSION= 0 ADDRESS= 132498.
Recomputing integrals since basis changed
TRUNCATEM FILE=1 NAME= 0 AFTER= 2 RECORDS. NUMBER OF EXTENSIONS KEPT: 0
IMPLEMENTATION=df NEW FILE LENGTH= 140690.
OPENW FILE 10 NAME=/scratch/lfreitag/240855/ftn_T1000010595.TMP IMPLEMENTATION=ftn STATUS=scratch HANDLE= 10
Using spherical harmonics
RESERVING 33712. WORDS FOR RECORD 700.1 IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 140690.
RESERVING 33712. WORDS FOR RECORD 700.2 IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 140690.
RESERVING 33712. WORDS FOR RECORD 700.3 IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 4096.
Library entry C S aug-cc-pVTZ selected for orbital group 1
Library entry C P aug-cc-pVTZ selected for orbital group 1
Library entry C D aug-cc-pVTZ selected for orbital group 1
Library entry C F aug-cc-pVTZ selected for orbital group 1
Library entry F S aug-cc-pVTZ selected for orbital group 2
Library entry F P aug-cc-pVTZ selected for orbital group 2
Library entry F D aug-cc-pVTZ selected for orbital group 2
Library entry F F aug-cc-pVTZ selected for orbital group 2
Library entry H S aug-cc-pVTZ selected for orbital group 3
Library entry H P aug-cc-pVTZ selected for orbital group 3
Library entry H D aug-cc-pVTZ selected for orbital group 3
CLOSEW FILE 10 NAME=ftn_T1000010595.TMP IMPLEMENTATION=ftn HANDLE= 10
RESERVING 609. WORDS FOR RECORD 900.1 SYMINPIMPLEMENTATION=df EXTENSION= 0 ADDRESS= 174402.
TRUNCATEM FILE=1 NAME= 0 AFTER= 4 RECORDS. NUMBER OF EXTENSIONS KEPT: 0
IMPLEMENTATION=df NEW FILE LENGTH= 175011.
OPENW FILE 4 NAME=/scratch/lfreitag/240855/sf_T0400010595.TMP IMPLEMENTATION=sf STATUS=scratch HANDLE= -3000
OPENM FILE 4 NAME=sf_T0400010595.TMP IMPLEMENTATION=sf STATUS=SCRATCH HANDLE= -3000
TEMPORARY FILE 4 NAME: sf_T0400010595 ASSIGNED, IMPLEMENTATION=sf
1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
Geometry written to block 1 of record 700
Point group C1
ATOMIC COORDINATES
NR ATOM CHARGE X Y Z
1 C 6.00 0.000000000 0.000000000 0.000000000
2 C 6.00 0.000000000 0.000000000 2.510446364
3 F 9.00 2.149506783 0.000000000 -1.348982889
4 H 1.00 -1.784194376 0.000464873 3.500428530
5 H 1.00 1.743895966 -0.000026456 3.573324716
6 H 1.00 -1.664493453 0.000283459 -1.186738562
Bond lengths in Bohr (Angstrom)
1-2 2.510446364 1-3 2.537741957 1-6 2.044232607 2-4 2.040444676 2-5 2.042274108
(1.328471000) (1.342915206) (1.081761305) (1.079756819) (1.080724912)
Bond angles
1-2-4 119.02424110 1-2-5 121.36167897 2-1-3 122.11147219 2-1-6 125.48783577
3-1-6 112.40069142 4-2-5 119.61407844
BASIS DATA
Nr Sym Nuc Type Exponents Contraction coefficients
1.1 A 1 1s 8236.000000 0.000531 -0.000113 0.000000 0.000000
2.1 A 1235.000000 0.004108 -0.000878 0.000000 0.000000
3.1 A 280.800000 0.021087 -0.004540 0.000000 0.000000
4.1 A 79.270000 0.081853 -0.018133 0.000000 0.000000
25.590000 0.234817 -0.055760 0.000000 0.000000
8.997000 0.434401 -0.126895 0.000000 0.000000
3.319000 0.346129 -0.170352 0.000000 0.000000
0.905900 0.039378 0.140382 1.000000 0.000000
0.364300 -0.008983 0.598684 0.000000 0.000000
0.128500 0.002385 0.395389 0.000000 1.000000
5.1 A 1 1s 0.044020 1.000000
6.1 A 1 2px 18.710000 0.014031
4.133000 0.086866
1.200000 0.290216
0.382700 0.501008
0.120900 0.343406
7.1 A 1 2py 18.710000 0.014031
4.133000 0.086866
1.200000 0.290216
0.382700 0.501008
0.120900 0.343406
8.1 A 1 2pz 18.710000 0.014031
4.133000 0.086866
1.200000 0.290216
0.382700 0.501008
0.120900 0.343406
9.1 A 1 2px 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 1.000000
0.120900 0.000000
10.1 A 1 2py 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 1.000000
0.120900 0.000000
11.1 A 1 2pz 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 1.000000
0.120900 0.000000
12.1 A 1 2px 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 0.000000
0.120900 1.000000
13.1 A 1 2py 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 0.000000
0.120900 1.000000
14.1 A 1 2pz 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 0.000000
0.120900 1.000000
15.1 A 1 2px 0.035690 1.000000
16.1 A 1 2py 0.035690 1.000000
17.1 A 1 2pz 0.035690 1.000000
18.1 A 1 3d0 1.097000 1.000000
19.1 A 1 3d2- 1.097000 1.000000
20.1 A 1 3d1+ 1.097000 1.000000
21.1 A 1 3d2+ 1.097000 1.000000
22.1 A 1 3d1- 1.097000 1.000000
23.1 A 1 3d0 0.318000 1.000000
24.1 A 1 3d2- 0.318000 1.000000
25.1 A 1 3d1+ 0.318000 1.000000
26.1 A 1 3d2+ 0.318000 1.000000
27.1 A 1 3d1- 0.318000 1.000000
28.1 A 1 3d0 0.100000 1.000000
29.1 A 1 3d2- 0.100000 1.000000
30.1 A 1 3d1+ 0.100000 1.000000
31.1 A 1 3d2+ 0.100000 1.000000
32.1 A 1 3d1- 0.100000 1.000000
33.1 A 1 4f1+ 0.761000 1.000000
34.1 A 1 4f1- 0.761000 1.000000
35.1 A 1 4f0 0.761000 1.000000
36.1 A 1 4f3+ 0.761000 1.000000
37.1 A 1 4f2- 0.761000 1.000000
38.1 A 1 4f3- 0.761000 1.000000
39.1 A 1 4f2+ 0.761000 1.000000
40.1 A 1 4f1+ 0.268000 1.000000
41.1 A 1 4f1- 0.268000 1.000000
42.1 A 1 4f0 0.268000 1.000000
43.1 A 1 4f3+ 0.268000 1.000000
44.1 A 1 4f2- 0.268000 1.000000
45.1 A 1 4f3- 0.268000 1.000000
46.1 A 1 4f2+ 0.268000 1.000000
47.1 A 2 1s 8236.000000 0.000531 -0.000113 0.000000 0.000000
48.1 A 1235.000000 0.004108 -0.000878 0.000000 0.000000
49.1 A 280.800000 0.021087 -0.004540 0.000000 0.000000
50.1 A 79.270000 0.081853 -0.018133 0.000000 0.000000
25.590000 0.234817 -0.055760 0.000000 0.000000
8.997000 0.434401 -0.126895 0.000000 0.000000
3.319000 0.346129 -0.170352 0.000000 0.000000
0.905900 0.039378 0.140382 1.000000 0.000000
0.364300 -0.008983 0.598684 0.000000 0.000000
0.128500 0.002385 0.395389 0.000000 1.000000
51.1 A 2 1s 0.044020 1.000000
52.1 A 2 2px 18.710000 0.014031
4.133000 0.086866
1.200000 0.290216
0.382700 0.501008
0.120900 0.343406
53.1 A 2 2py 18.710000 0.014031
4.133000 0.086866
1.200000 0.290216
0.382700 0.501008
0.120900 0.343406
54.1 A 2 2pz 18.710000 0.014031
4.133000 0.086866
1.200000 0.290216
0.382700 0.501008
0.120900 0.343406
55.1 A 2 2px 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 1.000000
0.120900 0.000000
56.1 A 2 2py 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 1.000000
0.120900 0.000000
57.1 A 2 2pz 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 1.000000
0.120900 0.000000
58.1 A 2 2px 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 0.000000
0.120900 1.000000
59.1 A 2 2py 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 0.000000
0.120900 1.000000
60.1 A 2 2pz 18.710000 0.000000
4.133000 0.000000
1.200000 0.000000
0.382700 0.000000
0.120900 1.000000
61.1 A 2 2px 0.035690 1.000000
62.1 A 2 2py 0.035690 1.000000
63.1 A 2 2pz 0.035690 1.000000
64.1 A 2 3d0 1.097000 1.000000
65.1 A 2 3d2- 1.097000 1.000000
66.1 A 2 3d1+ 1.097000 1.000000
67.1 A 2 3d2+ 1.097000 1.000000
68.1 A 2 3d1- 1.097000 1.000000
69.1 A 2 3d0 0.318000 1.000000
70.1 A 2 3d2- 0.318000 1.000000
71.1 A 2 3d1+ 0.318000 1.000000
72.1 A 2 3d2+ 0.318000 1.000000
73.1 A 2 3d1- 0.318000 1.000000
74.1 A 2 3d0 0.100000 1.000000
75.1 A 2 3d2- 0.100000 1.000000
76.1 A 2 3d1+ 0.100000 1.000000
77.1 A 2 3d2+ 0.100000 1.000000
78.1 A 2 3d1- 0.100000 1.000000
79.1 A 2 4f1+ 0.761000 1.000000
80.1 A 2 4f1- 0.761000 1.000000
81.1 A 2 4f0 0.761000 1.000000
82.1 A 2 4f3+ 0.761000 1.000000
83.1 A 2 4f2- 0.761000 1.000000
84.1 A 2 4f3- 0.761000 1.000000
85.1 A 2 4f2+ 0.761000 1.000000
86.1 A 2 4f1+ 0.268000 1.000000
87.1 A 2 4f1- 0.268000 1.000000
88.1 A 2 4f0 0.268000 1.000000
89.1 A 2 4f3+ 0.268000 1.000000
90.1 A 2 4f2- 0.268000 1.000000
91.1 A 2 4f3- 0.268000 1.000000
92.1 A 2 4f2+ 0.268000 1.000000
93.1 A 3 1s 19500.000000 0.000507 -0.000117 0.000000 0.000000
94.1 A 2923.000000 0.003923 -0.000912 0.000000 0.000000
95.1 A 664.500000 0.020200 -0.004717 0.000000 0.000000
96.1 A 187.500000 0.079010 -0.019086 0.000000 0.000000
60.620000 0.230439 -0.059655 0.000000 0.000000
21.420000 0.432872 -0.140010 0.000000 0.000000
7.950000 0.349964 -0.176782 0.000000 0.000000
2.257000 0.043233 0.171625 1.000000 0.000000
0.881500 -0.007892 0.605043 0.000000 0.000000
0.304100 0.002384 0.369512 0.000000 1.000000
97.1 A 3 1s 0.091580 1.000000
98.1 A 3 2px 43.880000 0.016665
9.926000 0.104472
2.930000 0.317260
0.913200 0.487343
0.267200 0.334604
99.1 A 3 2py 43.880000 0.016665
9.926000 0.104472
2.930000 0.317260
0.913200 0.487343
0.267200 0.334604
100.1 A 3 2pz 43.880000 0.016665
9.926000 0.104472
2.930000 0.317260
0.913200 0.487343
0.267200 0.334604
101.1 A 3 2px 43.880000 0.000000
9.926000 0.000000
2.930000 0.000000
0.913200 1.000000
0.267200 0.000000
102.1 A 3 2py 43.880000 0.000000
9.926000 0.000000
2.930000 0.000000
0.913200 1.000000
0.267200 0.000000
103.1 A 3 2pz 43.880000 0.000000
9.926000 0.000000
2.930000 0.000000
0.913200 1.000000
0.267200 0.000000
104.1 A 3 2px 43.880000 0.000000
9.926000 0.000000
2.930000 0.000000
0.913200 0.000000
0.267200 1.000000
105.1 A 3 2py 43.880000 0.000000
9.926000 0.000000
2.930000 0.000000
0.913200 0.000000
0.267200 1.000000
106.1 A 3 2pz 43.880000 0.000000
9.926000 0.000000
2.930000 0.000000
0.913200 0.000000
0.267200 1.000000
107.1 A 3 2px 0.073610 1.000000
108.1 A 3 2py 0.073610 1.000000
109.1 A 3 2pz 0.073610 1.000000
110.1 A 3 3d0 3.107000 1.000000
111.1 A 3 3d2- 3.107000 1.000000
112.1 A 3 3d1+ 3.107000 1.000000
113.1 A 3 3d2+ 3.107000 1.000000
114.1 A 3 3d1- 3.107000 1.000000
115.1 A 3 3d0 0.855000 1.000000
116.1 A 3 3d2- 0.855000 1.000000
117.1 A 3 3d1+ 0.855000 1.000000
118.1 A 3 3d2+ 0.855000 1.000000
119.1 A 3 3d1- 0.855000 1.000000
120.1 A 3 3d0 0.292000 1.000000
121.1 A 3 3d2- 0.292000 1.000000
122.1 A 3 3d1+ 0.292000 1.000000
123.1 A 3 3d2+ 0.292000 1.000000
124.1 A 3 3d1- 0.292000 1.000000
125.1 A 3 4f1+ 1.917000 1.000000
126.1 A 3 4f1- 1.917000 1.000000
127.1 A 3 4f0 1.917000 1.000000
128.1 A 3 4f3+ 1.917000 1.000000
129.1 A 3 4f2- 1.917000 1.000000
130.1 A 3 4f3- 1.917000 1.000000
131.1 A 3 4f2+ 1.917000 1.000000
132.1 A 3 4f1+ 0.724000 1.000000
133.1 A 3 4f1- 0.724000 1.000000
134.1 A 3 4f0 0.724000 1.000000
135.1 A 3 4f3+ 0.724000 1.000000
136.1 A 3 4f2- 0.724000 1.000000
137.1 A 3 4f3- 0.724000 1.000000
138.1 A 3 4f2+ 0.724000 1.000000
139.1 A 4 1s 33.870000 0.006068 0.000000 0.000000
140.1 A 5.095000 0.045308 0.000000 0.000000
141.1 A 1.159000 0.202822 0.000000 0.000000
0.325800 0.503903 1.000000 0.000000
0.102700 0.383421 0.000000 1.000000
142.1 A 4 1s 0.025260 1.000000
143.1 A 4 2px 1.407000 1.000000
144.1 A 4 2py 1.407000 1.000000
145.1 A 4 2pz 1.407000 1.000000
146.1 A 4 2px 0.388000 1.000000
147.1 A 4 2py 0.388000 1.000000
148.1 A 4 2pz 0.388000 1.000000
149.1 A 4 2px 0.102000 1.000000
150.1 A 4 2py 0.102000 1.000000
151.1 A 4 2pz 0.102000 1.000000
152.1 A 4 3d0 1.057000 1.000000
153.1 A 4 3d2- 1.057000 1.000000
154.1 A 4 3d1+ 1.057000 1.000000
155.1 A 4 3d2+ 1.057000 1.000000
156.1 A 4 3d1- 1.057000 1.000000
157.1 A 4 3d0 0.247000 1.000000
158.1 A 4 3d2- 0.247000 1.000000
159.1 A 4 3d1+ 0.247000 1.000000
160.1 A 4 3d2+ 0.247000 1.000000
161.1 A 4 3d1- 0.247000 1.000000
162.1 A 5 1s 33.870000 0.006068 0.000000 0.000000
163.1 A 5.095000 0.045308 0.000000 0.000000
164.1 A 1.159000 0.202822 0.000000 0.000000
0.325800 0.503903 1.000000 0.000000
0.102700 0.383421 0.000000 1.000000
165.1 A 5 1s 0.025260 1.000000
166.1 A 5 2px 1.407000 1.000000
167.1 A 5 2py 1.407000 1.000000
168.1 A 5 2pz 1.407000 1.000000
169.1 A 5 2px 0.388000 1.000000
170.1 A 5 2py 0.388000 1.000000
171.1 A 5 2pz 0.388000 1.000000
172.1 A 5 2px 0.102000 1.000000
173.1 A 5 2py 0.102000 1.000000
174.1 A 5 2pz 0.102000 1.000000
175.1 A 5 3d0 1.057000 1.000000
176.1 A 5 3d2- 1.057000 1.000000
177.1 A 5 3d1+ 1.057000 1.000000
178.1 A 5 3d2+ 1.057000 1.000000
179.1 A 5 3d1- 1.057000 1.000000
180.1 A 5 3d0 0.247000 1.000000
181.1 A 5 3d2- 0.247000 1.000000
182.1 A 5 3d1+ 0.247000 1.000000
183.1 A 5 3d2+ 0.247000 1.000000
184.1 A 5 3d1- 0.247000 1.000000
185.1 A 6 1s 33.870000 0.006068 0.000000 0.000000
186.1 A 5.095000 0.045308 0.000000 0.000000
187.1 A 1.159000 0.202822 0.000000 0.000000
0.325800 0.503903 1.000000 0.000000
0.102700 0.383421 0.000000 1.000000
188.1 A 6 1s 0.025260 1.000000
189.1 A 6 2px 1.407000 1.000000
190.1 A 6 2py 1.407000 1.000000
191.1 A 6 2pz 1.407000 1.000000
192.1 A 6 2px 0.388000 1.000000
193.1 A 6 2py 0.388000 1.000000
194.1 A 6 2pz 0.388000 1.000000
195.1 A 6 2px 0.102000 1.000000
196.1 A 6 2py 0.102000 1.000000
197.1 A 6 2pz 0.102000 1.000000
198.1 A 6 3d0 1.057000 1.000000
199.1 A 6 3d2- 1.057000 1.000000
200.1 A 6 3d1+ 1.057000 1.000000
201.1 A 6 3d2+ 1.057000 1.000000
202.1 A 6 3d1- 1.057000 1.000000
203.1 A 6 3d0 0.247000 1.000000
204.1 A 6 3d2- 0.247000 1.000000
205.1 A 6 3d1+ 0.247000 1.000000
206.1 A 6 3d2+ 0.247000 1.000000
207.1 A 6 3d1- 0.247000 1.000000
RESERVING 238. WORDS FOR RECORD 950.1 ZMAT IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 175011.
NUCLEAR CHARGE: 24
NUMBER OF PRIMITIVE AOS: 282
NUMBER OF SYMMETRY AOS: 249
NUMBER OF CONTRACTIONS: 207 ( 207A )
NUMBER OF CORE ORBITALS: 3 ( 3A )
NUMBER OF VALENCE ORBITALS: 15 ( 15A )
NUCLEAR REPULSION ENERGY 67.46063210
RESERVING 8. WORDS FOR RECORD 970.1 AOBASIIMPLEMENTATION=df EXTENSION= 0 ADDRESS= 175249.
EXTENDING RECORD 970.1 BY 576. WORDS TO 584. IMPLEMENTATION=df EXTENSION 0
EXTENDING RECORD 970.1 BY 99. WORDS TO 683. IMPLEMENTATION=df EXTENSION 0
EXTENDING RECORD 970.1 BY 145. WORDS TO 828. IMPLEMENTATION=df EXTENSION 0
EXTENDING RECORD 970.1 BY 134. WORDS TO 962. IMPLEMENTATION=df EXTENSION 0
RESERVING 4557. WORDS FOR RECORD 1000.1 IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 176211.
RESERVING 4557. WORDS FOR RECORD 1000.2 IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 174402.
RESERVING 4557. WORDS FOR RECORD 1000.3 IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 37808.
RESERVING 408. WORDS FOR RECORD 129.1 P2S IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 180768.
EXTENDING RECORD 129.1 BY 408. WORDS TO 816. IMPLEMENTATION=df EXTENSION 0
RESERVING 763. WORDS FOR RECORD 960.1 ABASISIMPLEMENTATION=df EXTENSION= 0 ADDRESS= 181584.
RESERVING 21530. WORDS FOR RECORD 1100.1 S IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 182347.
RESERVING 21530. WORDS FOR RECORD 1400.1 T IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 203877.
RESERVING 21530. WORDS FOR RECORD 1410.1 V IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 225407.
RESERVING 21530. WORDS FOR RECORD 1200.1 H0 IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 246937.
RESERVING 21530. WORDS FOR RECORD 1210.1 H01 IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 268467.
CPU FOR ONE-ELECTRON INTEGRALS: 0.01 SEC
RESERVING 215. WORDS FOR RECORD 1080.1 AOSYM IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 289997.
Eigenvalues of metric
1 0.162E-04 0.257E-04 0.358E-04 0.703E-04 0.129E-03 0.136E-03 0.300E-03 0.392E-03
RESERVING 21528. WORDS FOR RECORD 1600.1 SMH IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 290212.
Contracted 2-electron integrals neglected if value below 1.0D-12
OPENW FILE 21 NAME=/scratch/lfreitag/240855/ftn_T2100010595.TMP IMPLEMENTATION=ftn STATUS=scratch HANDLE= 21
RESERVING 605322. WORDS FOR RECORD 1650.1 IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 311740.
OPENW FILE 21 NAME=/scratch/lfreitag/240855/eaf_T2100010595.TMP IMPLEMENTATION=eaf STATUS=scratch HANDLE= 1
OPEN EAF FILE 21 NAME= IMPLEMENTATION=eaf
AO integral compression algorithm 1 Integral accuracy 1.0D-12
Number of tasks on processor 0: 2280 ( 8.0 %)
969.146 MB (compressed) written to integral file ( 44.9%)
Node minimum: 34.603 MB, node maximum: 83.886 MB
CPU FOR TWO-ELECTRON INTEGRALS: 1.12 SEC
CLOSEW FILE 21 NAME=ftn_T2100010595.TMP IMPLEMENTATION=ftn HANDLE= 21
OPENW FILE 31 NAME=/scratch/lfreitag/240855/eaf_T3100010595.TMP IMPLEMENTATION=eaf STATUS=scratch HANDLE= 2
OPEN EAF FILE 31 NAME= IMPLEMENTATION=eaf
NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 14482960. BUFFER LENGTH: 32768
NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 14482960 RECORD LENGTH: 524288
Memory used in sort: 15.04 MW
OPENW FILE 24 NAME=/scratch/lfreitag/240855/eaf_T2400010595.TMP IMPLEMENTATION=eaf STATUS=scratch HANDLE= 3
OPEN EAF FILE 24 NAME= IMPLEMENTATION=eaf
CLOSEW FILE 21 NAME=eaf_T2100010595.TMP IMPLEMENTATION=eaf HANDLE= 1
CLOSE EAF FILE 21
SORT1 READ 269790568. AND WROTE 12572883. INTEGRALS IN 36 RECORDS. CPU TIME: 5.84 SEC, REAL TIME: 13.18 SEC
CLOSEW FILE 24 NAME=eaf_T2400010595.TMP IMPLEMENTATION=eaf HANDLE= 3
CLOSE EAF FILE 24
SORT2 READ 200105615. AND WROTE 231738156. INTEGRALS IN 5120 RECORDS. CPU TIME: 0.45 SEC, REAL TIME: 1.89 SEC
Node minimum: 14473545. Node maximum: 14493728. integrals
RESERVING 64624. WORDS FOR RECORD 1700.1 IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 917062.
OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
Total CPU times:
1 2 3 4 5 6 7 8 9 10
BRDCST 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
GASUM 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
GASUMI 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
BINPUT 0.03 0.08 0.04 0.04 0.06 0.10 0.09 0.04 0.05 0.03
ARINP 0.03 0.02 0.03 0.02 0.03 0.01 0.02 0.04 0.02 0.02
ONEINT 0.02 0.02 0.03 0.02 0.02 0.02 0.03 0.02 0.02 0.03
S**(-1/2) 0.03 0.02 0.02 0.03 0.02 0.03 0.03 0.02 0.02 0.02
SEWARD 0.06 0.04 0.05 0.07 0.08 0.08 0.08 0.10 0.06 0.03
TWOEL 1.19 1.16 1.24 1.16 0.80 1.04 0.90 0.89 0.85 0.71
DRVK2 0.03 0.04 0.04 0.04 0.03 0.04 0.03 0.03 0.03 0.04
AOSORT 7.14 6.74 7.77 7.06 6.98 7.25 6.69 7.24 6.77 7.32
PROP 0.03 0.04 0.03 0.03 0.03 0.03 0.02 0.04 0.03 0.02
11 12 13 14 15 16 SUM
BRDCST 0.00 0.00 0.00 0.00 0.00 0.00 0.00
GASUM 0.00 0.00 0.00 0.00 0.00 0.00 0.00
GASUMI 0.00 0.00 0.00 0.00 0.00 0.00 0.00
BINPUT 0.04 0.12 0.05 0.03 0.04 0.05 0.89
ARINP 0.04 0.02 0.03 0.02 0.02 0.03 0.40
ONEINT 0.01 0.03 0.02 0.02 0.02 0.01 0.34
S**(-1/2) 0.02 0.02 0.02 0.03 0.02 0.03 0.38
SEWARD 0.07 0.06 0.08 0.05 0.05 0.08 1.04
TWOEL 0.97 1.03 0.72 0.91 1.03 1.26 15.86
DRVK2 0.03 0.03 0.03 0.03 0.04 0.03 0.54
AOSORT 7.14 7.56 7.23 6.73 7.41 7.69 114.72
PROP 0.03 0.02 0.02 0.03 0.02 0.03 0.45
Elapsed times:
1 2 3 4 5 6 7 8 9 10
BRDCST 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
GASUM 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
GASUMI 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
BINPUT 0.13 0.12 0.12 0.12 0.12 0.12 0.12 0.12 0.12 0.12 0.13
ARINP 0.11 0.12 0.13 0.12 0.13 0.13 0.14 0.13 0.12 0.12 0.14
ONEINT 0.08 0.08 0.06 0.07 0.06 0.07 0.06 0.06 0.07 0.07 0.09
S**(-1/2) 0.11 0.12 0.12 0.11 0.12 0.09 0.11 0.11 0.11 0.12 0.12
SEWARD 0.40 0.34 0.36 0.38 0.35 0.38 0.35 0.41 0.36 0.38 0.41
TWOEL 2.52 2.52 2.49 2.50 2.52 2.50 2.51 2.48 2.53 2.49 2.53
DRVK2 0.03 0.03 0.05 0.03 0.03 0.05 0.03 0.03 0.03 0.03 0.05
AOSORT 15.33 15.33 15.33 15.33 15.33 15.33 15.33 15.33 15.33 15.33 15.33
PROP 0.09 0.08 0.10 0.08 0.08 0.09 0.10 0.08 0.08 0.08 0.10
11 12 13 14 15 16 MAX
BRDCST 0.00 0.00 0.00 0.00 0.00 0.00 0.00
GASUM 0.00 0.00 0.00 0.00 0.00 0.00 0.00
GASUMI 0.00 0.00 0.00 0.00 0.00 0.00 0.00
BINPUT 0.12 0.12 0.12 0.12 0.12 0.12 0.13
ARINP 0.12 0.13 0.12 0.13 0.14 0.13 0.14
ONEINT 0.07 0.07 0.09 0.07 0.06 0.07 0.09
S**(-1/2) 0.11 0.10 0.09 0.10 0.10 0.10 0.12
SEWARD 0.37 0.39 0.37 0.38 0.37 0.36 0.41
TWOEL 2.51 2.49 2.51 2.50 2.51 2.52 2.53
DRVK2 0.03 0.03 0.04 0.03 0.03 0.03 0.05
AOSORT 15.33 15.33 15.33 15.33 15.33 15.33 15.33
PROP 0.08 0.09 0.08 0.10 0.10 0.08 0.10
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 7.85 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
2 4 1.43 500 610 700 1000
VAR BASINP GEOM BASIS
CLOSEM FILE 4 IMPLEMENTATION=sf
CLOSEW FILE 4 NAME=sf_T0400010595.TMP IMPLEMENTATION=sf HANDLE= -3000
TIMINGS FOR STEP INT:
ELAPSED TIME: 18.90 SEC
USER CPU: 7.57 SEC ( 40.1%)
SYSTEM CPU: 1.02 SEC ( 5.4%)
TOTAL CPU: 8.59 SEC ( 45.4%)
PROGRAMS * TOTAL INT FILE
CPU TIMES * 7.85 7.55 0.00
REAL TIME * 19.80 SEC
DISK USED * 3.38 GB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
File Statistics:
================
Current Maxmimum
File Size (MB) Size (MB) Requests (Words) Synchr. (Words) Asynchr. (Words) Total (Words)
================================================================================================================================
================================================================================================================================
OPENW FILE 4 NAME=/scratch/lfreitag/240855/sf_T0400010595.TMP IMPLEMENTATION=sf STATUS=scratch HANDLE= -3000
OPENM FILE 4 NAME=sf_T0400010595.TMP IMPLEMENTATION=sf STATUS=SCRATCH HANDLE= -3000
TEMPORARY FILE 4 NAME: sf_T0400010595 ASSIGNED, IMPLEMENTATION=sf
1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
NUMBER OF ELECTRONS: 12+ 12- SPACE SYMMETRY=1 SPIN SYMMETRY=Singlet
CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy)
MAX. NUMBER OF ITERATIONS: 60
INTERPOLATION TYPE: DIIS
INTERPOLATION STEPS: 2 (START) 1 (STEP)
LEVEL SHIFTS: 0.00 (CLOSED) 0.00 (OPEN)
Orbital guess generated from atomic densities. Full valence occupancy: 18
RESERVING 219904. WORDS FOR RECORD 2100.2 IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 178959.
Molecular orbital dump at record 2100.2
RESERVING 21528. WORDS FOR RECORD 2400.4 IMPLEMENTATION=sf EXTENSION= 0 ADDRESS= 0.
ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
1 0.000D+00 0.000D+00 -176.91438680 265.129505 -0.682578 0.000091 0.125827 0
RESERVING 55. WORDS FOR RECORD 2901.1 IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 981686.
RESERVING 473616. WORDS FOR RECORD 3000.1 IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 981741.
RESERVING 42849. WORDS FOR RECORD 1120.1 IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 1455357.
RESERVING 42849. WORDS FOR RECORD 1130.1 IMPLEMENTATION=df EXTENSION= 0 ADDRESS= 1498206.
2 0.000D+00 0.277D-02 -176.94755446 264.327026 -0.485271 0.000112 0.421045 1
3 0.540D-02 0.139D-02 -176.95531713 264.684731 -0.550671 0.000116 0.262554 2
4 0.168D-02 0.287D-03 -176.95603430 264.657265 -0.540156 0.000120 0.296446 3
5 0.519D-03 0.689D-04 -176.95608215 264.669820 -0.542211 0.000121 0.304778 4
6 0.125D-03 0.257D-04 -176.95608748 264.663152 -0.541137 0.000121 0.304724 5
7 0.460D-04 0.918D-05 -176.95608878 264.669073 -0.541002 0.000121 0.307687 6
8 0.248D-04 0.339D-05 -176.95608894 264.667829 -0.540855 0.000121 0.308331 7
9 0.104D-04 0.880D-06 -176.95608895 264.668685 -0.540847 0.000121 0.308564 8
10 0.272D-05 0.383D-06 -176.95608895 264.668530 -0.540850 0.000121 0.308585 0
Final occupancy: 12
!RHF STATE 1.1 Energy -176.956088952628
Nuclear energy 67.46063210
One-electron energy -376.75098605
Two-electron energy 132.33426500
Virial quotient -1.00143562
!RHF STATE 1.1 Dipole moment -0.54084967 0.00012131 0.30858513
Dipole moment /Debye -1.37461270 0.00030832 0.78429380
ELECTRON ORBITALS
=================
Orb Occ Energy Couls-En Coefficients
1 1s 1 1s 1 1s 1 1s 1 1s 1 2px 1 2py 1 2pz 1 2px 1 2py
1 2pz 1 2px 1 2py 1 2pz 1 2px 1 2py 1 2pz 1 3d0 1 3d2- 1 3d1+
1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+ 1 3d2+ 1 3d1- 1 3d0 1 3d2- 1 3d1+
1 3d2+ 1 3d1- 1 4f1+ 1 4f1- 1 4f0 1 4f3+ 1 4f2- 1 4f3- 1 4f2+ 1 4f1+
1 4f1- 1 4f0 1 4f3+ 1 4f2- 1 4f3- 1 4f2+ 2 1s 2 1s 2 1s 2 1s
2 1s 2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz 2 2px 2 2py 2 2pz
2 2px 2 2py 2 2pz 2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1- 2 3d0 2 3d2-
2 3d1+ 2 3d2+ 2 3d1- 2 3d0 2 3d2- 2 3d1+ 2 3d2+ 2 3d1- 2 4f1+ 2 4f1-
2 4f0 2 4f3+ 2 4f2- 2 4f3- 2 4f2+ 2 4f1+ 2 4f1- 2 4f0 2 4f3+ 2 4f2-
2 4f3- 2 4f2+ 3 1s 3 1s 3 1s 3 1s 3 1s 3 2px 3 2py 3 2pz
3 2px 3 2py 3 2pz 3 2px 3 2py 3 2pz 3 2px 3 2py 3 2pz 3 3d0
3 3d2- 3 3d1+ 3 3d2+ 3 3d1- 3 3d0 3 3d2- 3 3d1+ 3 3d2+ 3 3d1- 3 3d0
3 3d2- 3 3d1+ 3 3d2+ 3 3d1- 3 4f1+ 3 4f1- 3 4f0 3 4f3+ 3 4f2- 3 4f3-
3 4f2+ 3 4f1+ 3 4f1- 3 4f0 3 4f3+ 3 4f2- 3 4f3- 3 4f2+ 4 1s 4 1s
4 1s 4 1s 4 2px 4 2py 4 2pz 4 2px 4 2py 4 2pz 4 2px 4 2py
4 2pz 4 3d0 4 3d2- 4 3d1+ 4 3d2+ 4 3d1- 4 3d0 4 3d2- 4 3d1+ 4 3d2+
4 3d1- 5 1s 5 1s 5 1s 5 1s 5 2px 5 2py 5 2pz 5 2px 5 2py
5 2pz 5 2px 5 2py 5 2pz 5 3d0 5 3d2- 5 3d1+ 5 3d2+ 5 3d1- 5 3d0
5 3d2- 5 3d1+ 5 3d2+ 5 3d1- 6 1s 6 1s 6 1s 6 1s 6 2px 6 2py
6 2pz 6 2px 6 2py 6 2pz 6 2px 6 2py 6 2pz 6 3d0 6 3d2- 6 3d1+
6 3d2+ 6 3d1- 6 3d0 6 3d2- 6 3d1+ 6 3d2+ 6 3d1-
1.1 2 -26.3111 -71.0750 0.000057 0.000223 -0.000438 -0.001953 -0.001231 -0.000176 0.000000 0.000092 0.000503 0.000000
0.000108 -0.003026 0.000000 0.000044 -0.000036 0.000000 -0.000368 -0.000005 0.000000 -0.000162
0.000160 0.000000 -0.000001 0.000000 -0.001538 0.000237 0.000000 0.000491 0.000000 -0.000770
-0.000700 0.000000 0.000115 0.000000 0.000180 0.000170 0.000000 0.000000 -0.000292 -0.000528
0.000000 0.000674 0.000243 0.000000 0.000000 -0.000608 -0.000186 -0.000661 -0.000071 0.000803
0.001476 0.000018 0.000000 0.000129 -0.000138 0.000000 0.000232 -0.001185 0.000000 -0.000664
-0.000048 0.000000 -0.000155 -0.000029 0.000000 0.000009 0.000000 0.000000 -0.000150 0.000000
-0.001370 0.000357 0.000000 0.000139 0.000000 -0.002758 0.000361 0.000000 0.000039 0.000000
0.000033 -0.000019 0.000000 0.000000 -0.000061 0.000159 0.000000 0.000128 -0.000321 0.000000
0.000000 -0.000158 0.998745 -0.003207 0.001249 0.002502 -0.000028 -0.002768 0.000000 0.001790
0.002521 0.000000 -0.001675 0.000048 0.000000 -0.000153 0.000092 0.000000 0.000146 -0.000005
0.000000 0.000010 -0.000007 0.000000 0.000068 0.000000 0.000342 -0.000236 0.000000 0.000009
0.000000 -0.000235 0.000381 0.000000 0.000015 0.000000 -0.000012 0.000042 0.000000 0.000000
-0.000031 -0.000035 0.000000 0.000081 -0.000081 0.000000 0.000000 0.000028 0.000121 -0.001749
-0.004960 0.000000 0.000007 0.000000 0.000011 -0.000453 0.000000 0.000321 -0.000968 0.000001
-0.000474 -0.000029 0.000000 0.000011 -0.000009 0.000000 0.000040 0.000000 -0.000006 -0.000086
0.000000 0.000138 0.001086 0.004805 0.000048 -0.000036 0.000000 0.000010 -0.000226 0.000000
-0.000151 -0.001062 0.000000 0.000039 -0.000003 0.000000 0.000002 0.000015 0.000000 0.000040
0.000000 0.000007 0.000007 0.000000 -0.000289 0.000537 0.000910 -0.000132 0.000003 0.000000
-0.000056 0.000423 0.000000 0.000276 -0.000305 0.000000 0.000290 -0.000021 0.000000 -0.000018
0.000048 0.000000 0.000101 0.000000 -0.000051 0.000086 0.000000
2.1 2 -11.3298 -36.1936 1.000669 0.006013 0.001483 0.013442 0.001312 0.004352 -0.000001 -0.004329 -0.004472 0.000001
0.008315 -0.002499 0.000000 0.016819 0.000265 0.000000 0.000341 0.000655 0.000000 -0.000012
0.000603 0.000000 0.002232 0.000000 0.000985 -0.001909 0.000000 0.002938 0.000000 -0.000461
-0.001261 0.000000 -0.000157 0.000000 0.000820 -0.000047 0.000000 0.000000 -0.000475 -0.000036
0.000000 -0.001046 -0.000224 0.000000 0.000000 0.001254 0.009268 0.000060 0.000787 -0.024470
-0.002187 -0.000011 0.000000 -0.001053 0.000032 0.000000 0.004229 -0.000282 0.000000 0.012964
-0.000584 0.000000 0.000522 -0.000293 0.000000 0.000002 0.000069 0.000000 -0.003531 0.000000
-0.000169 0.000192 0.000000 -0.002278 0.000000 -0.001020 0.000466 0.000000 0.000094 0.000000
0.000290 -0.000009 0.000000 0.000000 0.000010 0.000307 0.000000 0.001074 -0.000009 0.000000
0.000000 -0.000403 -0.000053 0.000381 0.000041 0.004872 0.004462 -0.000521 0.000000 0.000307
-0.000341 0.000000 0.000305 -0.001773 0.000000 0.001169 -0.000466 0.000000 0.001103 -0.000007
0.000000 -0.000081 0.000056 0.000000 0.000005 0.000000 0.000112 -0.000072 0.000000 -0.000137
0.000000 -0.000307 0.000078 0.000000 -0.000010 0.000000 0.000002 -0.000013 0.000000 0.000000
0.000022 0.000162 0.000000 0.000156 0.000180 0.000000 0.000000 -0.000352 0.000178 0.000006
-0.005241 -0.000549 -0.000022 0.000000 -0.000041 -0.000045 0.000000 0.001075 -0.000694 0.000000
0.000919 -0.000032 0.000000 0.000079 0.000000 0.000000 -0.000497 0.000000 0.000209 0.000017
0.000000 0.000285 0.000130 -0.001784 0.000328 0.000025 0.000000 -0.000051 0.000245 0.000000
0.000754 0.000169 0.000000 0.001260 -0.000020 0.000000 -0.000053 -0.000043 0.000000 -0.000590
0.000000 -0.000248 -0.000093 0.000000 0.000728 0.001792 0.005157 0.000329 -0.000202 0.000000
-0.000182 -0.000198 0.000000 0.000297 -0.000004 0.000000 0.001406 -0.000023 0.000000 -0.000230
-0.000060 0.000000 0.000026 0.000000 0.000136 -0.000422 0.000000
3.1 2 -11.2375 -34.8224 -0.009614 0.000743 0.000956 -0.027080 -0.003458 -0.000023 0.000000 0.001073 0.000049 0.000000
-0.002299 0.000160 0.000001 -0.010233 -0.000220 0.000000 -0.000641 -0.000243 0.000000 0.000017
0.000011 0.000000 -0.002965 0.000000 -0.000177 -0.000673 0.000000 -0.002137 0.000000 0.000279
0.000592 0.000000 -0.000035 0.000000 -0.000493 0.000017 0.000000 0.000000 0.000119 -0.000481
0.000000 -0.000830 0.000166 0.000000 0.000000 0.000310 1.000291 0.005906 0.002142 0.008940
0.002422 -0.000109 0.000000 0.000769 0.000238 0.000001 -0.004228 -0.000088 -0.000001 -0.012978
0.000200 0.000000 -0.000780 0.000652 0.000000 0.000014 0.000751 0.000000 0.001400 0.000000
-0.000403 -0.001692 0.000000 0.003981 0.000000 0.000426 -0.002201 0.000000 0.000059 0.000000
-0.000868 -0.000017 0.000000 0.000000 0.000641 -0.000106 0.000000 0.001801 -0.000018 0.000000
0.000000 -0.001687 0.000054 0.000127 -0.000060 0.001203 -0.000299 0.000056 0.000000 -0.000059
-0.000126 0.000000 0.000111 -0.001039 0.000000 -0.000570 -0.000079 0.000000 -0.000386 0.000014
0.000000 -0.000005 -0.000004 0.000000 -0.000058 0.000000 -0.000016 0.000063 0.000000 -0.000599
0.000000 0.000121 0.000238 0.000000 -0.000026 0.000000 0.000014 -0.000004 0.000000 0.000000
-0.000004 0.000102 0.000000 -0.000094 -0.000016 0.000000 0.000000 0.000049 0.001044 0.003164
0.005325 0.000337 -0.000270 0.000000 0.000138 -0.000013 0.000000 -0.000141 -0.000385 0.000000
-0.001564 0.000066 0.000000 0.000262 -0.000205 0.000000 -0.000155 0.000000 -0.000209 -0.000516
0.000000 0.001047 0.003728 0.003878 0.000106 0.000263 0.000000 0.000153 -0.000113 0.000000
-0.000213 0.000689 0.000000 -0.001759 0.000040 0.000000 -0.000278 -0.000192 0.000000 -0.000161
0.000000 0.000201 -0.000498 0.000000 0.000351 0.001615 -0.001793 -0.000299 0.000039 0.000000
0.000082 0.000253 0.000000 -0.000019 0.000192 0.000000 -0.000804 -0.000014 0.000000 0.000018
-0.000010 0.000000 -0.000405 0.000000 -0.000143 0.000009 0.000000
4.1 2 -1.6276 -14.9714 -0.007624 0.214017 -0.005271 -0.003901 -0.023393 0.125591 0.000000 -0.075668 -0.015754 0.000000
0.012403 -0.058365 0.000002 0.041794 0.003214 0.000000 -0.003739 0.000416 0.000000 -0.010037
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-0.001267 0.000020 0.000000 0.000044 -0.000001 0.000000 0.005011 -0.000001 0.000002 0.014449
-0.000002 -0.000004 0.002488 -0.000004 0.000000 -0.001475 0.000000 0.000000 -0.001404 0.000000
-0.002931 0.000000 -0.000001 -0.000085 0.000011 0.000003 0.000036 -0.000002 0.000001 0.004324
0.000000 0.000003 0.015435 0.000003 0.000010 -0.000248 0.000002 0.000000 0.001156 0.000000
0.000000 0.001579 0.000000 0.002390 0.000001 0.000001 0.001393
TRUNCATEW FILE 1 IMPLEMENTATION=df FILE HANDLE= 1028 LEN= 981686.
TRUNCATEM FILE=1 NAME= 0 AFTER= 18 RECORDS. NUMBER OF EXTENSIONS KEPT: 0
IMPLEMENTATION=df NEW FILE LENGTH= 981686.
TRUNCATEW FILE 4 IMPLEMENTATION=sf FILE HANDLE= -3000 LEN= 0.
TRUNCATEM FILE=4 NAME= 0 AFTER= 0 RECORDS. NUMBER OF EXTENSIONS KEPT: 0
Total CPU times:
1 2 3 4 5 6 7 8 9 10
BRDCST 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
GASUM 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
GASUMI 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
TOTAL 0.07 0.08 0.10 0.10 0.07 0.09 0.09 0.11 0.10 0.09
INIT 0.34 0.32 0.31 0.23 0.33 0.35 0.34 0.22 0.34 0.23
DIMA 0.12 0.11 0.11 0.07 0.26 0.15 0.13 0.16 0.09 0.20
HFMA 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
HFMA1 0.77 0.69 1.07 0.76 1.09 0.70 0.88 0.69 0.64 1.02
HFKER1 2.19 2.13 2.09 2.15 2.14 2.12 2.14 2.14 2.09 2.12
DIIS 0.12 0.14 0.14 0.12 0.08 0.12 0.10 0.10 0.11 0.13
DIAG 0.19 0.20 0.22 0.21 0.22 0.21 0.20 0.22 0.21 0.22
11 12 13 14 15 16 SUM
BRDCST 0.00 0.00 0.00 0.00 0.00 0.00 0.00
GASUM 0.00 0.00 0.00 0.00 0.00 0.00 0.00
GASUMI 0.00 0.00 0.00 0.00 0.00 0.00 0.00
TOTAL 0.17 0.14 0.14 0.09 0.09 0.08 1.61
INIT 0.24 0.24 0.63 0.33 0.22 0.63 5.30
DIMA 0.13 0.17 0.14 0.14 0.13 0.05 2.16
HFMA 0.00 0.00 0.00 0.00 0.00 0.00 0.00
HFMA1 0.58 0.75 0.68 0.72 0.70 0.53 12.27
HFKER1 2.06 2.13 2.12 2.15 2.11 2.16 34.04
DIIS 0.12 0.09 0.14 0.10 0.10 0.12 1.83
DIAG 0.21 0.19 0.21 0.20 0.21 0.24 3.36
Elapsed times:
1 2 3 4 5 6 7 8 9 10
BRDCST 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
GASUM 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
GASUMI 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
TOTAL 0.33 0.24 0.27 0.28 0.23 0.24 0.25 0.26 0.28 0.26 0.33
INIT 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71 0.71
DIMA 1.39 0.72 1.29 1.62 1.59 0.87 1.34 1.06 2.02 1.04 2.19
HFMA 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01
HFMA1 1.99 2.61 2.40 1.81 2.28 2.79 2.39 2.86 1.90 3.15 3.15
HFKER1 2.79 2.76 2.33 2.65 2.37 2.61 2.56 2.34 2.17 2.14 2.79
DIIS 0.29 0.42 0.41 0.41 0.27 0.23 0.20 0.25 0.39 0.17 0.42
DIAG 0.20 0.22 0.27 0.22 0.25 0.22 0.23 0.20 0.20 0.21 0.27
11 12 13 14 15 16 MAX
BRDCST 0.00 0.00 0.00 0.00 0.00 0.00 0.00
GASUM 0.00 0.00 0.00 0.00 0.00 0.00 0.00
GASUMI 0.00 0.00 0.00 0.00 0.00 0.00 0.00
TOTAL 0.22 0.27 0.30 0.26 0.32 0.33 0.33
INIT 0.71 0.71 0.71 0.71 0.71 0.71 0.71
DIMA 2.19 1.19 1.38 1.29 1.29 1.27 2.19
HFMA 0.00 0.00 0.01 0.01 0.00 0.00 0.01
HFMA1 1.87 2.33 2.21 2.65 2.63 2.75 3.15
HFKER1 2.25 2.74 2.43 2.32 2.32 2.26 2.79
DIIS 0.20 0.24 0.42 0.22 0.20 0.15 0.42
DIAG 0.24 0.20 0.22 0.22 0.22 0.21 0.27
CPU and I/O time analysis:
Routine CPU(%) MFLOP SYS WALL Call Routine CPU(%) MFLOP SYS WALL Call
TOTAL: 3.5(99.9) 0.0 0.3 7.7 1 RHFPRO: 3.5(99.9) 115.7 0.3 7.7 1
**********************************************************************************************************************************
DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
1 18 7.85 500 610 700 900 950 970 1000 129 960 1100
VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S
1400 1410 1200 1210 1080 1600 1650 1700
T V H0 H01 AOSYM SMH MOLCAS OPER
2 5 2.33 500 610 700 1000 2100
VAR BASINP GEOM BASIS RHF
CLOSEM FILE 4 IMPLEMENTATION=sf
CLOSEW FILE 4 NAME=sf_T0400010595.TMP IMPLEMENTATION=sf HANDLE= -3000
TIMINGS FOR STEP HF-SCF:
ELAPSED TIME: 7.78 SEC
USER CPU: 3.53 SEC ( 45.4%)
SYSTEM CPU: 0.27 SEC ( 3.5%)
TOTAL CPU: 3.80 SEC ( 48.8%)
PROGRAMS * TOTAL HF INT FILE
CPU TIMES * 11.38 3.53 7.55 0.00
REAL TIME * 27.58 SEC
DISK USED * 3.61 GB
SF USED * 0.17 MB
GA USED * 0.00 MB (max) 0.00 MB (current)
**********************************************************************************************************************************
File Statistics:
================
Current Maxmimum
File Size (MB) Size (MB) Requests (Words) Synchr. (Words) Asynchr. (Words) Total (Words)
================================================================================================================================
================================================================================================================================
OPENW FILE 4 NAME=/scratch/lfreitag/240855/sf_T0400010595.TMP IMPLEMENTATION=sf STATUS=scratch HANDLE= -3000
OPENM FILE 4 NAME=sf_T0400010595.TMP IMPLEMENTATION=sf STATUS=SCRATCH HANDLE= -3000
TEMPORARY FILE 4 NAME: sf_T0400010595 ASSIGNED, IMPLEMENTATION=sf
1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988)
Number of frozen core orbitals: 3 ( 3 )
Number of closed-shell orbitals: 1 ( 1 )
Number of active orbitals: 23 ( 23 )
Number of external orbitals: 180 (180 )
State symmetry 1
Orbital occupancy restrictions for symmetry 1
0 1 00000000000000222222222
Reference space for state symmetry 1
====================================
Sym Shell Conf. CSFs
1 1 1 - 3003 1 - 3003
1 2 3004 - 291291 3004 - 291291
1 3 291292 - 2015013 291292 - 3738735
1 4 2015014 - 4453449 3738736 -15930915
1 5 4453450 - 557957415930916 -31696665
1 6 5579575 - 576375831696666 -39432393
1 7 5763759 - 577367739432394 -40741701
1 8 5773678 - 577380340741702 -40795755
Number of electrons: 16 Spin symmetry=Singlet Space symmetry=1
Number of states: 15
Number of CSFs: 40795755
OPENW FILE 7 NAME=/scratch/lfreitag/240855/sf_T0700010595.TMP IMPLEMENTATION=sf STATUS=scratch HANDLE= -2999
OPENM FILE 7 NAME=sf_T0700010595.TMP IMPLEMENTATION=sf STATUS=SCRATCH HANDLE= -2999
OPENW FILE 8 NAME=/scratch/lfreitag/240855/sf_T0800010595.TMP IMPLEMENTATION=sf STATUS=scratch HANDLE= -2998
OPENM FILE 8 NAME=sf_T0800010595.TMP IMPLEMENTATION=sf STATUS=SCRATCH HANDLE= -2998
OPENW FILE 5 NAME=/scratch/lfreitag/240855/sf_T0500010595.TMP IMPLEMENTATION=sf STATUS=scratch HANDLE= -2997
OPENM FILE 5 NAME=sf_T0500010595.TMP IMPLEMENTATION=sf STATUS=SCRATCH HANDLE= -2997
RESERVING 86112. WORDS FOR RECORD 4000.5 IMPLEMENTATION=sf EXTENSION= 0 ADDRESS= 0.
RESERVING 6275072. WORDS FOR RECORD 4001.5 IMPLEMENTATION=sf EXTENSION= 0 ADDRESS= 86112.
RESERVING 126976. WORDS FOR RECORD 4002.5 IMPLEMENTATION=sf EXTENSION= 0 ADDRESS= 6361184.
RESERVING 6275072. WORDS FOR RECORD 4101.5 IMPLEMENTATION=sf EXTENSION= 0 ADDRESS= 6488160.
RESERVING 126976. WORDS FOR RECORD 4102.5 IMPLEMENTATION=sf EXTENSION= 0 ADDRESS= 12763232.
RESERVING 6459392. WORDS FOR RECORD 4003.5 IMPLEMENTATION=sf EXTENSION= 0 ADDRESS= 12890208.
RESERVING 6459392. WORDS FOR RECORD 4103.5 IMPLEMENTATION=sf EXTENSION= 0 ADDRESS= 19349600.
OPENW FILE 6 NAME=/scratch/lfreitag/240855/sf_T0600010595.TMP IMPLEMENTATION=sf STATUS=scratch HANDLE= -2996
OPENM FILE 6 NAME=sf_T0600010595.TMP IMPLEMENTATION=sf STATUS=SCRATCH HANDLE= -2996
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