1
2 MPP nodes  nproc
3 leo          1
4 ga_uses_ma=false, calling ma_init with nominal heap.
5 GA-space will be limited to   8.0 MW (determined by -G option)
6
7 Primary working directories:    /scratch/langner
8 Secondary working directories:  /scratch/langner
9
10 CPU=
11 ia64 1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:15
12 00.000000:1500.000000:1500.000000:1500.000000:1500.000 MHz
13
14 MPP tuning parameters: Latency=     0 Microseconds,   Broadcast speed=    0 MB/sec
15 default implementation of scratch files=df
16
17 ***,h2o
18 r=1.85,theta=104                                                                !set geometry parameters
19 geometry={nosym,
20           O;                                                                    !z-matrix geometry input
21           H1,O,r;
22           H2,O,r,H1,theta}
23 hf                                                                              !closed-shell scf
24 MP3                                                                             !third-order Moeller-Plesset perturbation theory
25
26 Variables initialized (517), CPU time= 0.00 sec
27 Commands  initialized (293), CPU time= 0.02 sec, 436 directives.
28 Default parameters read. Elapsed time= 0.08 sec
29 Checking input...
30 Passed
311
32
33
34                                         ***  PROGRAM SYSTEM MOLPRO  ***
35                         Copyright, University College Cardiff Consultants Limited, 2004
36
37                                    Version 2006.1 linked 14 Jun 2007 10:29:35
38
39
40 **********************************************************************************************************************************
41 LABEL *   h2o
42 Linux-2.6.5-7.283-sn2/leo(ia64) 64 bit mpp version (ifort9.1/scs_i8)                    DATE:  24-Jun-07         TIME: 13:44:45
43 **********************************************************************************************************************************
44
45 Installed patches: acml acml_mv arch_ia64_2 bccd_save bench_nocheck2 bench_verybig
46                    blas0_cgemm bug1253 bug1292 bug1295 casvb_data citation
47                    cleanup_files cpp_lmax cube cube_delta_oprd dma_nuclear dmp2fix2
48                    find_print fix1184 fix1187-9 fix1191 fix1234 fix1237b
49                    fix1239 fix1246 fix1249 fix1251 fix1255 fix1315
50                    fix1326 fix1326a fix1327 fix1331 fix1348 fix1366
51                    fix1369 fix1370 fix1371 fix1399 fix1408 fix766b
52                    fujitsu_fflush ga_version get_occsym getoptlong grep_makerc h2_example
53                    ia64tuning ibm_ldip ifort64 kallay_url2 latex2html lhf_hybrid
54                    mac_g95 makerc_mkl mcfrozen2 mcscf_hessian mkl9 mpiexec
55                    mpirunenv4 mppbench_nocheck mppx_fence mrcc_nofci nec_config optg_directives
56                    ppc64_parse sapt_bugfix2 sapt_icpks subcitrdm_format sysinfoa testjob_report
57                    tru64_1 tru64_parse2 uhf_conv xt3_gcc
58 **********************************************************************************************************************************
59 SETTING R              =         1.85000000
60 SETTING THETA          =       104.00000000
61
62 Variable memory set to  200000000 words,  buffer space   230000 words
63
64
65
66 Recomputing integrals since basis changed
67
68
69 Using spherical harmonics
70
71 Library entry O      S cc-pVDZ              selected for orbital group  1
72 Library entry O      P cc-pVDZ              selected for orbital group  1
73 Library entry O      D cc-pVDZ              selected for orbital group  1
74 Library entry H      S cc-pVDZ              selected for orbital group  2
75 Library entry H      P cc-pVDZ              selected for orbital group  2
76
771PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets)     Author: Roland Lindh, 1990
78
79 Geometry written to block  1 of record 700
80
81 Orientation using atomic masses
82 Molecule type: Asymmetric top,     Order of principal axis = 2
83 Rotational constants:     273.1674379    777.0700161    421.2525091 GHz
84
85 Point group  C1
86
87
88
89 ATOMIC COORDINATES
90
91 NR  ATOM    CHARGE       X              Y              Z
92
93   1  O       8.00    0.000000000    0.000000000   -0.127449274
94   2  H1      1.00    0.000000000    1.457819894    1.011524455
95   3  H2      1.00    0.000000000   -1.457819894    1.011524455
96
97 Bond lengths in Bohr (Angstrom)
98
99 1-2  1.850000000  1-3  1.850000000
100     (0.978977911)     (0.978977911)
101
102 Bond angles
103
104  2-1-3  104.00000000
105
106 NUCLEAR CHARGE:                   10
107 NUMBER OF PRIMITIVE AOS:          41
108 NUMBER OF SYMMETRY AOS:           40
109 NUMBER OF CONTRACTIONS:           24   (  24A   )
110 NUMBER OF CORE ORBITALS:           1   (   1A   )
111 NUMBER OF VALENCE ORBITALS:        6   (   6A   )
112
113
114 NUCLEAR REPULSION ENERGY    8.99162654
115
116 EXTRA SYMMETRY OF AOS IN SYMMETRY 1:   1 1 1 2 1 1 2 1 1 1   2 2 1 1 1 1 2 1 1 1   1 2 1 1
117
118 Eigenvalues of metric
119
120         1 0.180E-01 0.474E-01 0.535E-01 0.100E+00 0.163E+00 0.176E+00 0.183E+00 0.224E+00
121
122
123 Contracted 2-electron integrals neglected if value below      1.0D-11
124 AO integral compression algorithm  1   Integral accuracy      1.0D-11
125
126     0.262 MB (compressed) written to integral file ( 77.4%)
127
128     Node minimum: 0.262 MB, node maximum: 0.262 MB
129
130
131 NUMBER OF SORTED TWO-ELECTRON INTEGRALS:      45150.     BUFFER LENGTH:  32768
132 NUMBER OF SEGMENTS:   1  SEGMENT LENGTH:      45150      RECORD LENGTH: 524288
133
134 Memory used in sort:       0.60 MW
135
136 SORT1 READ      59680. AND WROTE      21643. INTEGRALS IN    1 RECORDS. CPU TIME:     0.00 SEC, REAL TIME:     0.01 SEC
137 SORT2 READ      21643. AND WROTE      45150. INTEGRALS IN    1 RECORDS. CPU TIME:     0.01 SEC, REAL TIME:     0.03 SEC
138
139 Node minimum:      45150.  Node maximum:      45150. integrals
140
141 OPERATOR DM      FOR CENTER  0  COORDINATES:    0.000000    0.000000    0.000000
142
143
144 **********************************************************************************************************************************
145 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
146              1      19        2.13       500      610      700      900      950      970     1000     1100     1400     1410
147                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS      S        T        V
148                                         1200     1210     1080     1600      129      960     1650     1300     1700
149                                          H0       H01     AOSYM     SMH      P2S    ABASIS   MOLCAS    ERIS     OPER
150
151 PROGRAMS   *        TOTAL       INT
152 CPU TIMES  *         0.17      0.07
153 REAL TIME  *         0.27 SEC
154 DISK USED  *         6.80 MB
155 **********************************************************************************************************************************
156
1571PROGRAM * RHF-SCF (CLOSED SHELL)       Authors: W. Meyer, H.-J. Werner
158
159
160 NUMBER OF ELECTRONS:       5+    5-
161 CONVERGENCE THRESHOLDS:    1.00E-05 (Density)    1.00E-07 (Energy)
162 MAX. NUMBER OF ITERATIONS:       60
163 INTERPOLATION TYPE:            DIIS
164 INTERPOLATION STEPS:              2 (START)      1 (STEP)
165 LEVEL SHIFTS:                  0.00 (CLOSED)  0.00 (OPEN)
166
167
168
169 Orbital guess generated from atomic densities.  Occupancy:    5
170
171 Molecular orbital dump at record        2100.2
172
173 ITERATION    DDIFF          GRAD             ENERGY        2-EL.EN.            DIPOLE MOMENTS         DIIS
174    1      0.000D+00      0.000D+00       -75.98580216     77.592153   0.000000   0.000000   1.176792    0
175    2      0.000D+00      0.248D-01       -76.01571739     74.270418   0.000000   0.000000   0.760386    1
176    3      0.458D-01      0.133D-01       -76.02463512     75.627392   0.000000   0.000000   0.839309    2
177    4      0.154D-01      0.149D-02       -76.02486895     75.527730   0.000000   0.000000   0.825234    3
178    5      0.285D-02      0.417D-03       -76.02488924     75.540327   0.000000   0.000000   0.820979    4
179    6      0.934D-03      0.653D-04       -76.02488988     75.540225   0.000000   0.000000   0.820247    5
180    7      0.151D-03      0.923D-05       -76.02488990     75.540168   0.000000   0.000000   0.820120    6
181    8      0.258D-04      0.751D-06       -76.02488990     75.540155   0.000000   0.000000   0.820116    5
182    9      0.167D-05      0.103D-06       -76.02488990     75.540160   0.000000   0.000000   0.820116    0
183
184 Final occupancy:   5
185
186 !RHF STATE 1.1 ENERGY                -76.024889896268
187 Nuclear energy                         8.99162654
188 One-electron energy                 -122.78659651
189 Two-electron energy                   37.77008007
190 Virial quotient                       -1.00152914
191 !RHF STATE 1.1 DIPOLE MOMENT           0.00000000     0.00000000     0.82011605
192 Dipole moment /Debye                   0.00000000     0.00000000     2.08439055
193
194
195 **********************************************************************************************************************************
196 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
197              1      19        2.13       500      610      700      900      950      970     1000     1100     1400     1410
198                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS      S        T        V
199                                         1200     1210     1080     1600      129      960     1650     1300     1700
200                                          H0       H01     AOSYM     SMH      P2S    ABASIS   MOLCAS    ERIS     OPER
201
202              2       3        0.28       700     1000     2100
203                                         GEOM     BASIS     RHF
204
205 PROGRAMS   *        TOTAL        HF       INT
206 CPU TIMES  *         0.20      0.03      0.07
207 REAL TIME  *         0.30 SEC
208 DISK USED  *         6.93 MB
209 **********************************************************************************************************************************
210
211
212 Reading current basis input from record  610.1
213
2141PROGRAM * MP3 (Closed-shell)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992,  U. Schumann, 2001
215
216
217 Convergence thresholds:  THRVAR = 1.00D-10  THRDEN = 1.00D-06
218
219 Number of core orbitals:           1 (   1 )
220 Number of closed-shell orbitals:   4 (   4 )
221 Number of external orbitals:      19 (  19 )
222
223 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)
224
225 Number of N-1 electron functions:               4
226 Number of N-2 electron functions:              10
227 Number of singly external CSFs:                76
228 Number of doubly external CSFs:              2926
229 Total number of CSFs:                        3003
230
231 Length of J-op  integral file:              0.00 MB
232 Length of K-op  integral file:              0.07 MB
233
234 Integral transformation finished. Total CPU:   0.01 sec, npass=  1  Memory used:   0.12 MW
235
236 Reference energy:                    -76.02488990
237
238                        CORR.ENERGY   TOTAL ENERGY   ENERGY CHANGE
239 MP2:                   -0.20322920   -76.22811910    -0.20322920
240
241 SCS-MP2 correlation energy:           -0.19969520   (PS=  1.200000  PT=  0.333333)
242 SCS-MP2 total energy:                -76.22458510
243 MP3(D):                -0.21003024   -76.23492014    -0.00680104
244
245 Norm of t1 vector:      0.00000000      S-energy:     0.00000000      T1 diagnostic:  0.00000000
246 Norm of t2 vector:      0.05125717      P-energy:    -0.21003024
247
248
249 RESULTS
250 =======
251
252 MP3 singlet pair energy                0.000000000000
253 MP3 triplet pair energy                0.000000000000
254
255
256 Reference energy                     -76.024889896268
257 Correlation energy                    -0.210030241788
258
259 !MP3 STATE 1.1 ENERGY                -76.234920138056
260
261 Program statistics:
262
263 Available memory in ccsd:               199999852
264 Min. memory needed in ccsd:                 17080
265 Max. memory used in ccsd:                   18366
266 Max. memory used in cckext:                 48556 ( 1 integral passes)
267
268
269
270 **********************************************************************************************************************************
271 DATASETS  * FILE   NREC   LENGTH (MB)   RECORD NAMES
272              1      20        2.33       500      610      700      900      950      970     1000     1100     1400     1410
273                                          VAR    BASINP    GEOM    SYMINP    ZMAT    AOBASIS   BASIS      S        T        V
274                                         1200     1210     1080     1600      129      960     1650     1300     1700     1380
275                                          H0       H01     AOSYM     SMH      P2S    ABASIS   MOLCAS    ERIS     OPER     JKOP
276
277              2       3        0.28       700     1000     2100
278                                         GEOM     BASIS     RHF
279
280 PROGRAMS   *        TOTAL       MP3        HF       INT
281 CPU TIMES  *         0.25      0.04      0.03      0.07
282 REAL TIME  *         0.35 SEC
283 DISK USED  *         7.55 MB
284 **********************************************************************************************************************************
285
286        MP3             HF-SCF
287    -76.23492014    -76.02488990
288 **********************************************************************************************************************************
289 Variable memory released
290