initial guess in molpro
H. -J. Werner
werner at theochem.uni-stuttgart.de
Mon Feb 9 13:20:04 GMT 2004
Dear Iwona,
you have found two different states, which can be seen in the output
from the fact that the occupations of the two calculations differ:
u-PL-guess2.out: Final occupancy: 24 5
u-PL.out: Final occupancy: 25 4
The guess2 one is the correct one. Things like this can sometimes happen
if the starting guess is poor, and the Aufbau principle does not predict
the correct order. There are two ways to avoid such problems:
1.) Use the OCC directive to define the number of occupied orbitals in each
symmetry, in this case OCC,24,5;
2.) Obtain a starting guess using STO-3G (as you did) or (better) a generally
contracted basis set, like cc-pVDZ. The problem is that the current version
of Molpro can generate a proper guess from atomic densities only for
basis sets in which the first contracted AOs correspond to atomic
1s, 2s, 2p... SCF orbitals. For other basis sets, as the Pople ones, the
eigenvectors of H0 are used as starting guess, and this can be very
poor (as in u-PL.out).
Better starting guesses for any basis set will be available in the next release
of Molpro. Sorry for the inconvenience until then.
Best regards
Joachim Werner
On Mon, 09 Feb 2004, Iwona Dabkowska wrote:
>
>Dear Molpro Support,
>
>Attached, please find two output files, where I want to perform basically
>the same calculation -CCSD(T)/6-31G*(0.25) energy of one part of the
>system in the basis set of the whole system.
>The only difference is that in one case I am asking first for hf en. in
>STO-3G basis set, whereas in the other -I am starting from the
>default initial guess.
>So the result should be the same, but it is not, and in terms of absolute
>energy the discrepacy is huge (over 1 Ha).
>
>I am the beginer with Molpro, so maybe I am talking about something well
>known, but I find this instability in the wave function very worrying, and
>the lack of any warning very misleading.
>
>Also, I would like to know if there is a way to dump the file with guess
>during the calculation, so I could start the next one from the given
>guess? (not in one job)
>
>Sincerely,
>Iwona Dabkowska
>
>**** ****
>University of Gdansk Czech Academy of Science
>Department of Chemistry Center for Complex Molecular Systems and Biomolecules
>ul. Sobieskiego 18 Flemingovo n. 2
>80-952 Gdansk, POLAND 166 10 Praha 6, CZECH REPUBLIC
>phone: +48-58-3450-333 phone: +420-2-20183-333
>ARMCI configured for 4 cluster nodes
>
> MPP nodes nproc
> m360 2
> m361 2
> m362 2
> m363 2
> ga_uses_ma=false, calling ma_init with nominal heap. Any -G option will be ignored.
>
> Primary working directories: /scratch/mega
> Secondary working directories: /scratch/mega
>
> blaslib=default
>
> MPP tuning parameters: Latency= 5 Microseconds, Broadcast speed= 300 MB/sec
> default implementation of scratch files=ga
>
> Including file /home/scicons/apps/molpro2002.6_intel/bin/molproi.rc
> ***, uu4 planar H-bonded
> ***,uu4 planar H-bonded
> memory,474,M
>
> geometry={option=angstrom,Z;
> O,0,-1.409668, 1.078919, 0.000000;
> C,0,-0.598749, 1.974932, 0.000000;
> N,0, 0.742558, 1.760803, 0.000000;
> C,0, 1.651097, 2.787277, 0.000000;
> C,0, 1.287443, 4.067344, 0.000000;
> C,0,-0.133213, 4.401678, 0.000000;
> N,0,-0.969659, 3.285438, 0.000000;
> O,0,-0.598749, 5.500439, 0.000000;
> H,0, 1.998621, 4.867149, 0.000000;
> H,0, 1.045851, 0.801992, 0.000000;
> H,0,-1.950871, 3.463316, 0.000000;
> H,0, 2.678581, 2.477816, 0.000000;
> O,0, 1.409668, -1.078919, 0.000000;
> C,0, 0.598749, -1.974932, 0.000000;
> N,0,-0.742558, -1.760803, 0.000000;
> C,0,-1.651097, -2.787277, 0.000000;
> C,0,-1.287443, -4.067344, 0.000000;
> C,0, 0.133213, -4.401678, 0.000000;
> N,0, 0.969659, -3.285438, 0.000000;
> O,0, 0.598749, -5.500439, 0.000000;
> H,0,-1.998621, -4.867149, 0.000000;
> H,0,-1.045851, -0.801992, 0.000000;
> H,0, 1.950871, -3.463316, 0.000000;
> H,0,-2.678581, -2.477816, 0.000000}
>
> basis
> sp,n,6-31g;c
> d,n,0.25;
> sp,o,6-31g;c
> d,o,0.25;
> sp,c,6-31g;c
> d,c,0.25;
> sp,h,6-31g;c
> end
>
>
> int;
> DUMMY,1,2,3,4,5,6,7,8,9,10,11,12;
> hf;
> ccsd(t);
> ---
>
> Variables initialized (303), CPU time= 0.04 sec
> Default parameters read. Elapsed time= 0.06 sec
> Checking input...
> Passed
>1
>
>
> *** PROGRAM SYSTEM MOLPRO ***
> Copyright, University of Birmingham, 1997
>
> Version 2002.6 linked 15 Dec 2003 19:53:06
>
>
> **********************************************************************************************************************************
> LABEL * UU4 PLANAR H-BONDED
> Linux-2.4.20-200401280000_bpnnldevelpnnl24_hp4pnnl24smp/m360(ia64) 64 bit mpp version DATE: 4-Feb-04 TIME: 08:56:29
> **********************************************************************************************************************************
>
> Installed patches: configure_xeon dft_orbital_hi enest_dummy fujitsu-ssl2 fujitsu_conf ga_conflict2
> ia64root_check modelopt molden_orbital_normalization mpputil mxm_fujitsu nec_parse
> opteron2 patcher_printf posinp readop_multipole_np
> **********************************************************************************************************************************
>
> Variable memory set to 474000000 words, buffer space 230000 words
>
>
>
> Using spherical harmonics
>
> Library entry O S 6-31G selected for orbital group 1
> Library entry O P 6-31G selected for orbital group 1
> Library entry C S 6-31G selected for orbital group 2
> Library entry C P 6-31G selected for orbital group 2
> Library entry N S 6-31G selected for orbital group 3
> Library entry N P 6-31G selected for orbital group 3
> Library entry H S 6-31G selected for orbital group 4
>
> Dummy atoms: O C N C C C N O H H H H
>
>1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
>
> Geometry written to block 1 of record 700
>
>
> Point group Cs
>
>
>
> ATOMIC COORDINATES
>
> NR ATOM CHARGE X Y Z
>
> 1 O 0.00 -2.663886255 2.038861274 0.000000000
> 2 O 0.00 -1.131471546 10.394322527 0.000000000
> 3 O 8.00 2.663886255 -2.038861274 0.000000000
> 4 O 8.00 1.131471546 -10.394322527 0.000000000
> 5 C 0.00 -1.131471546 3.732080326 0.000000000
> 6 C 0.00 3.120120911 5.267189784 0.000000000
> 7 C 0.00 2.432914496 7.686165661 0.000000000
> 8 C 0.00 -0.251736068 8.317965310 0.000000000
> 9 C 6.00 1.131471546 -3.732080326 0.000000000
> 10 C 6.00 -3.120120911 -5.267189784 0.000000000
> 11 C 6.00 -2.432914496 -7.686165661 0.000000000
> 12 C 6.00 0.251736068 -8.317965310 0.000000000
> 13 N 0.00 1.403231151 3.327435190 0.000000000
> 14 N 0.00 -1.832389812 6.208577572 0.000000000
> 15 N 7.00 -1.403231151 -3.327435190 0.000000000
> 16 N 7.00 1.832389812 -6.208577572 0.000000000
> 17 H 0.00 3.776846045 9.197577956 0.000000000
> 18 H 0.00 1.976371815 1.515545125 0.000000000
> 19 H 0.00 -3.686611629 6.544718252 0.000000000
> 20 H 0.00 5.061784128 4.682393290 0.000000000
> 21 H 1.00 -3.776846045 -9.197577956 0.000000000
> 22 H 1.00 -1.976371815 -1.515545125 0.000000000
> 23 H 1.00 3.686611629 -6.544718252 0.000000000
> 24 H 1.00 -5.061784128 -4.682393290 0.000000000
>
> Bond lengths in Bohr (Angstrom)
>
> 1--5 2.283699980 2--8 2.255037428 3--9 2.283699980 4-12 2.255037428 5-13 2.566798677
> (1.208482073) (1.193314503) (1.208482073) (1.193314503) (1.358291462)
>
> 5-14 2.573776414 6--7 2.514696194 6-13 2.590435935 6-20 2.027817297 7--8 2.757991923
> (1.361983922) (1.330720014) (1.370799762) (1.073074779) (1.459466579)
>
> 7-17 2.022503185 8-14 2.635902670 9-15 2.566798677 9-16 2.573776414 10-11 2.514696194
> (1.070262671) (1.394859724) (1.358291462) (1.361983922) (1.330720014)
>
> 10-15 2.590435935 10-24 2.027817297 11-12 2.757991923 11-21 2.022503185 12-16 2.635902670
> (1.370799762) (1.073074779) (1.459466579) (1.070262671) (1.394859724)
>
> 13-18 1.900377812 14-19 1.884443977 15-22 1.900377812 16-23 1.884443977
> (1.005636703) (0.997204880) (1.005636703) (0.997204880)
>
> Bond angles
>
> 1--5-13 123.07577386 1--5-14 122.05094466 2--8--7 126.20486319 2--8-14 120.19224842
>
> 3--9-15 123.07577386 3--9-16 122.05094466 4-12-11 126.20486319 4-12-16 120.19224842
>
> 5-13--6 122.44197750 5-13-18 116.62358688 5-14--8 127.35121966 5-14-19 116.07821742
>
> 6--7--8 119.10219759 6--7-17 122.49754050 6-13-18 120.93443562 7--6-13 122.62843538
>
> 7--6-20 122.62073131 7--8-14 113.60288839 8--7-17 118.40026191 8-14-19 116.57056292
>
> 9-15-10 122.44197750 9-15-22 116.62358688 9-16-12 127.35121966 9-16-23 116.07821742
>
> 10-11-12 119.10219759 10-11-21 122.49754050 10-15-22 120.93443562 11-10-15 122.62843538
>
> 11-10-24 122.62073131 11-12-16 113.60288839 12-11-21 118.40026191 12-16-23 116.57056292
>
> 13--5-14 114.87328149 13--6-20 114.75083331 15--9-16 114.87328149 15-10-24 114.75083331
>
> NUCLEAR CHARGE: 58
> NUMBER OF PRIMITIVE AOS: 480
> NUMBER OF SYMMETRY AOS: 464
> NUMBER OF CONTRACTIONS: 240 ( 176A' + 64A" )
> NUMBER OF CORE ORBITALS: 8 ( 8A' + 0A" )
> NUMBER OF VALENCE ORBITALS: 36 ( 28A' + 8A" )
>
>
> NUCLEAR REPULSION ENERGY 360.46121681
>
>
> Eigenvalues of metric
>
> 1 0.112E-03 0.113E-03 0.407E-03 0.422E-03 0.505E-03 0.546E-03 0.792E-03 0.798E-03
> 2 0.112E-01 0.118E-01 0.196E-01 0.208E-01 0.285E-01 0.294E-01 0.302E-01 0.306E-01
>
>
> Contracted 2-electron integrals neglected if value below 1.0D-11
> AO integral compression algorithm 1 Integral accuracy 1.0D-11
>
> 419.955 MB (compressed) written to integral file ( 29.2%)
>
> Node minimum: 50.594 MB, node maximum: 55.050 MB
>
>
> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 27591744. BUFFER LENGTH: 32768
> NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15956472 RECORD LENGTH: 524288
>
> Memory used in sort: 16.51 MW
>
> SORT1 READ 179622569. AND WROTE 13095750. INTEGRALS IN 39 RECORDS. CPU TIME: 15.92 SEC, REAL TIME: 16.30 SEC
> SORT2 READ 105057693. AND WROTE 220672156. INTEGRALS IN 1680 RECORDS. CPU TIME: 1.88 SEC, REAL TIME: 2.81 SEC
>
> Node minimum: 27576295. Node maximum: 27591744. integrals
>
> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 18 4.44 600 500 700 960 900 950 970 1000 1100 1400
> BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
> 1410 1200 1210 1080 1600 129 1650 1700
> V H0 H01 AOSYM SMH P2S MOLCAS OPER
>
> PROGRAMS * TOTAL INT
> CPU TIMES * 31.02 30.84
> REAL TIME * 33.08 SEC
> DISK USED * 1.70 GB
> GA USED * 0.00 MB (max) 0.00 MB (current)
> **********************************************************************************************************************************
>
>1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
>
>
> NUMBER OF ELECTRONS: 29+ 29-
> 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)
>
>
>
>
> Molecular orbital dump at record 2100.2
>
> ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
> 1 0.000D+00 0.000D+00 -356.02295605 1271.955567 -16.554643 -17.223834 0.000000 0
> 2 0.000D+00 0.440D-01 -378.88050640 1119.996538 14.473711 19.982193 0.000000 0
> 3 0.303D+00 0.618D-01 -335.63403658 1196.406291 -40.980481 -61.302547 0.000000 1
> 4 0.435D+00 0.895D-01 -401.05263512 1039.264939 1.878831 30.115061 0.000000 2
> 5 0.440D+00 0.433D-01 -393.65495884 1001.974941 4.318637 -57.173772 0.000000 3
> 6 0.246D+00 0.498D-01 -410.12620168 1008.815328 -8.151861 10.504959 0.000000 4
> 7 0.261D+00 0.151D-01 -410.36562456 992.964985 10.901302 -4.198260 0.000000 5
> 8 0.190D+00 0.147D-01 -411.53325196 988.144413 -0.531406 -9.719307 0.000000 6
> 9 0.612D-01 0.363D-02 -411.61932767 995.806181 0.689309 -5.193459 0.000000 7
> 10 0.347D-01 0.933D-03 -411.62872525 995.900933 0.322749 -5.005167 0.000000 8
> 11 0.104D-01 0.584D-03 -411.63240855 996.117741 0.423602 -4.629323 0.000000 9
> 12 0.639D-02 0.351D-03 -411.63428789 996.512952 0.433511 -4.374386 0.000000 9
> 13 0.554D-02 0.241D-03 -411.63511698 996.734065 0.497257 -4.100517 0.000000 9
> 14 0.379D-02 0.148D-03 -411.63537670 996.812303 0.500633 -4.042482 0.000000 9
> 15 0.127D-02 0.727D-04 -411.63553252 996.895818 0.524713 -3.932384 0.000000 9
> 16 0.152D-02 0.442D-04 -411.63559827 996.928987 0.522491 -3.914366 0.000000 9
> 17 0.959D-03 0.308D-04 -411.63565523 996.965170 0.541284 -3.849334 0.000000 9
> 18 0.139D-02 0.182D-04 -411.63567328 996.985351 0.546512 -3.829878 0.000000 9
> 19 0.975D-03 0.109D-04 -411.63568039 997.002726 0.557659 -3.802929 0.000000 9
> 20 0.798D-03 0.502D-05 -411.63568111 997.000996 0.559790 -3.800020 0.000000 9
> 21 0.251D-03 0.165D-05 -411.63568122 997.001457 0.561092 -3.797909 0.000000 9
> 22 0.884D-04 0.765D-06 -411.63568124 997.000616 0.561204 -3.798324 0.000000 9
> 23 0.296D-04 0.377D-06 -411.63568124 997.000358 0.561527 -3.797695 0.000000 9
> 24 0.280D-04 0.260D-06 -411.63568125 996.999917 0.561465 -3.798034 0.000000 9
> 25 0.912D-05 0.141D-06 -411.63568125 996.999987 0.561536 -3.797863 0.000000 0
>
> Final occupancy: 25 4
>
> !RHF STATE 1.1 ENERGY -411.63568125
> Nuclear energy 360.46121681
> One-electron energy -1270.59689179
> Two-electron energy 498.49999373
> Virial quotient -0.99745750
> !RHF STATE 1.1 DIPOLE MOMENTS: 0.56153589 -3.79786311 0.00000000
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 18 4.49 600 500 700 960 900 950 970 1000 1100 1400
> BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
> 1410 1200 1210 1080 1600 129 1650 1700
> V H0 H01 AOSYM SMH P2S MOLCAS OPER
>
> 2 3 1.17 700 1000 2100
> GEOM BASIS RHF
>
> PROGRAMS * TOTAL HF-SCF INT
> CPU TIMES * 51.90 20.88 30.84
> REAL TIME * 54.52 SEC
> DISK USED * 1.80 GB
> GA USED * 0.14 MB (max) 0.00 MB (current)
> **********************************************************************************************************************************
>
>
>1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
>
>
> Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-06
>
> CCSD(T) terms to be evaluated (factor= 1.000)
>
>
> Number of core orbitals: 8 ( 8 0 )
> Number of closed-shell orbitals: 21 ( 17 4 )
> Number of external orbitals: 211 ( 151 60 )
>
> Setting scratch file implementation to df
>
>
> Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
>
> Number of N-1 electron functions: 21
> Number of N-2 electron functions: 231
> Number of singly external CSFs: 2807
> Number of doubly external CSFs: 5260528
> Total number of CSFs: 5263336
>
> Length of J-op integral file: 0.00 MB
> Length of K-op integral file: 2.19 MB
> Length of 3-ext integral record: 0.00 MB
>
> Integral transformation finished. Total CPU: 47.10 sec, npass= 1 Memory used: 57.81 MW
>
> Reference energy: -411.63568125
> MP2 correlation energy: -1.03201834
> MP2 total energy: -412.66769958
>
> ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
> 1 1.43320039 -0.97198644 -412.60766769 0.06003190 -0.06319896 0.28D-01 0.23D-01 0 0 86.65
> 2 1.49578452 -1.01601593 -412.65169718 -0.04402949 -0.00769666 0.90D-03 0.84D-02 0 0 126.15
> 3 1.53232769 -1.01687956 -412.65256081 -0.00086363 -0.00216291 0.21D-02 0.12D-01 1 1 165.79
> 4 1.58549703 -1.01944678 -412.65512803 -0.00256722 -0.00380898 0.98D-03 0.30D-01 2 2 206.14
> 5 1.53910400 -1.01878761 -412.65446885 0.00065918 -0.00183826 0.10D-02 0.12D-01 3 3 246.34
> 6 1.53658091 -1.02244222 -412.65812347 -0.00365461 -0.00073175 0.31D-03 0.10D-02 4 4 286.75
> 7 1.57391152 -1.02609118 -412.66177242 -0.00364896 -0.00044489 0.17D-03 0.16D-02 5 5 327.03
> 8 1.56934924 -1.02615240 -412.66183365 -0.00006123 -0.00039042 0.19D-03 0.12D-02 6 6 367.43
> 9 1.56378547 -1.02631471 -412.66199596 -0.00016231 -0.00019920 0.15D-03 0.36D-03 6 4 407.95
> 10 1.58398763 -1.02709791 -412.66277916 -0.00078320 -0.00012285 0.53D-04 0.25D-03 6 3 448.60
> 11 1.59306647 -1.02724717 -412.66292841 -0.00014925 -0.00012776 0.38D-04 0.32D-03 6 2 489.23
> 12 1.59148592 -1.02738247 -412.66306372 -0.00013531 -0.00011933 0.39D-04 0.30D-03 6 1 529.92
> 13 1.58953397 -1.02734053 -412.66302178 0.00004194 -0.00012040 0.43D-04 0.29D-03 6 5 570.55
> 14 1.59026665 -1.02739718 -412.66307843 -0.00005665 -0.00011619 0.41D-04 0.26D-03 6 3 611.27
> 15 1.59315174 -1.02742444 -412.66310569 -0.00002726 -0.00012271 0.34D-04 0.31D-03 6 3 652.15
> 16 1.58938603 -1.02740203 -412.66308327 0.00002241 -0.00011268 0.42D-04 0.26D-03 6 3 692.88
> 17 1.59295105 -1.02744626 -412.66312751 -0.00004424 -0.00012003 0.32D-04 0.35D-03 6 3 733.75
> 18 1.58394084 -1.02738336 -412.66306461 0.00006290 -0.00010346 0.45D-04 0.21D-03 6 6 774.30
> 19 1.58298445 -1.02759909 -412.66328034 -0.00021573 -0.00008348 0.42D-04 0.17D-03 6 4 814.70
> 20 1.58365007 -1.02760660 -412.66328784 -0.00000750 -0.00008641 0.36D-04 0.22D-03 6 1 855.38
> 21 1.58364315 -1.02765107 -412.66333232 -0.00004448 -0.00007086 0.34D-04 0.16D-03 6 5 895.67
> 22 1.58796697 -1.02770792 -412.66338917 -0.00005685 -0.00004708 0.28D-04 0.91D-04 6 3 936.00
> 23 1.59066528 -1.02761719 -412.66329843 0.00009073 -0.00003591 0.20D-04 0.13D-03 6 4 976.37
> 24 1.59876648 -1.02757582 -412.66325707 0.00004137 -0.00002936 0.75D-05 0.11D-03 6 6 1016.65
> 25 1.59881816 -1.02765530 -412.66333654 -0.00007948 -0.00003616 0.84D-05 0.20D-03 6 2 1056.89
> 26 1.60070936 -1.02757223 -412.66325348 0.00008306 -0.00002468 0.52D-05 0.63D-04 6 6 1097.10
> 27 1.60840494 -1.02786015 -412.66354139 -0.00028792 -0.00002096 0.32D-05 0.53D-04 6 3 1137.68
> 28 1.61185938 -1.02785168 -412.66353292 0.00000847 -0.00002032 0.14D-05 0.51D-04 6 4 1178.13
> 29 1.61255491 -1.02785490 -412.66353615 -0.00000322 -0.00002074 0.13D-05 0.55D-04 6 1 1218.65
>
> Norm of t1 vector: 0.08898934 S-energy: 0.00000042 T1 diagnostic: 0.03254838
> Norm of t2 vector: 0.52356557 P-energy: -1.02785532
>
> ?CONVERGENCE NOT REACHED AFTER MAX. ITERATIONS
>
> Memory could be reduced to 132.8 Mword without degradation in triples
>
> CPU time for triples: 739.28 sec
>
>
> RESULTS
> =======
> !CCSD ENERGY -412.663536146874
> !CCSD[T] ENERGY -412.739301317449 (Triples contribution -0.07576517)
> !CCSD-T ENERGY -412.728956931610 (Triples contribution -0.06542078)
>
> Reference energy -411.635681246634
> Correlation energy -1.095445715959
> !CCSD(T) ENERGY -412.731126962594 (Triples contribution -0.06759082)
>
> Program statistics:
>
> Available memory in ccsd: 473999018
> Min. memory needed in ccsd: 12823789
> Max. memory used in ccsd: 17690791
> Max. memory used in cckext: 16918186 (29 integral passes)
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 19 511.27 600 500 700 960 900 950 970 1000 1100 1400
> BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
> 1410 1200 1210 1080 1600 129 1650 1700 1380
> V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP
>
> 2 3 1.17 700 1000 2100
> GEOM BASIS RHF
>
> PROGRAMS * TOTAL CCSD(T) HF-SCF INT
> CPU TIMES * 2009.87 1957.96 20.88 30.84
> REAL TIME * 2166.50 SEC
> DISK USED * 12.87 GB
> GA USED * 0.14 MB (max) 0.00 MB (current)
> **********************************************************************************************************************************
>
> CCSD(T) HF-SCF
> -412.73112696 -411.63568125
> **********************************************************************************************************************************
> Variable memory released
>ARMCI configured for 4 cluster nodes
>
> MPP nodes nproc
> m80 2
> m81 2
> m82 2
> m83 2
> ga_uses_ma=false, calling ma_init with nominal heap. Any -G option will be ignored.
>
> Primary working directories: /scratch/mega
> Secondary working directories: /scratch/mega
>
> blaslib=default
>
> MPP tuning parameters: Latency= 5 Microseconds, Broadcast speed= 300 MB/sec
> default implementation of scratch files=ga
>
> Including file /home/scicons/apps/molpro2002.6_intel/bin/molproi.rc
> ***, uu4 planar H-bonded
> ***,uu4 planar H-bonded
> memory,475,M
>
> geometry={option=angstrom,Z;
> O,0,-1.409668, 1.078919, 0.000000;
> C,0,-0.598749, 1.974932, 0.000000;
> N,0, 0.742558, 1.760803, 0.000000;
> C,0, 1.651097, 2.787277, 0.000000;
> C,0, 1.287443, 4.067344, 0.000000;
> C,0,-0.133213, 4.401678, 0.000000;
> N,0,-0.969659, 3.285438, 0.000000;
> O,0,-0.598749, 5.500439, 0.000000;
> H,0, 1.998621, 4.867149, 0.000000;
> H,0, 1.045851, 0.801992, 0.000000;
> H,0,-1.950871, 3.463316, 0.000000;
> H,0, 2.678581, 2.477816, 0.000000;
> O,0, 1.409668, -1.078919, 0.000000;
> C,0, 0.598749, -1.974932, 0.000000;
> N,0,-0.742558, -1.760803, 0.000000;
> C,0,-1.651097, -2.787277, 0.000000;
> C,0,-1.287443, -4.067344, 0.000000;
> C,0, 0.133213, -4.401678, 0.000000;
> N,0, 0.969659, -3.285438, 0.000000;
> O,0, 0.598749, -5.500439, 0.000000;
> H,0,-1.998621, -4.867149, 0.000000;
> H,0,-1.045851, -0.801992, 0.000000;
> H,0, 1.950871, -3.463316, 0.000000;
> H,0,-2.678581, -2.477816, 0.000000}
>
> basis=STO-3G;
> DUMMY,1,2,3,4,5,6,7,8,9,10,11,12;
> hf;
>
> basis
> sp,n,6-31g;c
> d,n,0.25;
> sp,o,6-31g;c
> d,o,0.25;
> sp,c,6-31g;c
> d,c,0.25;
> sp,h,6-31g;c
> end
>
>
> int;
> DUMMY,1,2,3,4,5,6,7,8,9,10,11,12;
> hf;
> ccsd(t);
> ---
>
> Variables initialized (303), CPU time= 0.04 sec
> Default parameters read. Elapsed time= 0.06 sec
> Checking input...
> Passed
>1
>
>
> *** PROGRAM SYSTEM MOLPRO ***
> Copyright, University of Birmingham, 1997
>
> Version 2002.6 linked 15 Dec 2003 19:53:06
>
>
> **********************************************************************************************************************************
> LABEL * UU4 PLANAR H-BONDED
> Linux-2.4.20-200401280000_bpnnldevelpnnl24_hp4pnnl24smp/m80(ia64) 64 bit mpp version DATE: 5-Feb-04 TIME: 05:45:43
> **********************************************************************************************************************************
>
> Installed patches: configure_xeon dft_orbital_hi enest_dummy fujitsu-ssl2 fujitsu_conf ga_conflict2
> ia64root_check modelopt molden_orbital_normalization mpputil mxm_fujitsu nec_parse
> opteron2 patcher_printf posinp readop_multipole_np
> **********************************************************************************************************************************
> SETTING BASIS = STO-3G
>
> Variable memory set to 475000000 words, buffer space 230000 words
>
>
> Dummy atoms: O C N C C C N O H H H H
>
>
> Using spherical harmonics
>
> Library entry O S STO-3G selected for orbital group 1
> Library entry O P STO-3G selected for orbital group 1
> Library entry C S STO-3G selected for orbital group 2
> Library entry C P STO-3G selected for orbital group 2
> Library entry N S STO-3G selected for orbital group 3
> Library entry N P STO-3G selected for orbital group 3
> Library entry H S STO-3G selected for orbital group 4
>
>1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
>
> Geometry written to block 1 of record 700
>
>
> Point group Cs
>
>
>
> ATOMIC COORDINATES
>
> NR ATOM CHARGE X Y Z
>
> 1 O 0.00 -2.663886255 2.038861274 0.000000000
> 2 O 0.00 -1.131471546 10.394322527 0.000000000
> 3 O 8.00 2.663886255 -2.038861274 0.000000000
> 4 O 8.00 1.131471546 -10.394322527 0.000000000
> 5 C 0.00 -1.131471546 3.732080326 0.000000000
> 6 C 0.00 3.120120911 5.267189784 0.000000000
> 7 C 0.00 2.432914496 7.686165661 0.000000000
> 8 C 0.00 -0.251736068 8.317965310 0.000000000
> 9 C 6.00 1.131471546 -3.732080326 0.000000000
> 10 C 6.00 -3.120120911 -5.267189784 0.000000000
> 11 C 6.00 -2.432914496 -7.686165661 0.000000000
> 12 C 6.00 0.251736068 -8.317965310 0.000000000
> 13 N 0.00 1.403231151 3.327435190 0.000000000
> 14 N 0.00 -1.832389812 6.208577572 0.000000000
> 15 N 7.00 -1.403231151 -3.327435190 0.000000000
> 16 N 7.00 1.832389812 -6.208577572 0.000000000
> 17 H 0.00 3.776846045 9.197577956 0.000000000
> 18 H 0.00 1.976371815 1.515545125 0.000000000
> 19 H 0.00 -3.686611629 6.544718252 0.000000000
> 20 H 0.00 5.061784128 4.682393290 0.000000000
> 21 H 1.00 -3.776846045 -9.197577956 0.000000000
> 22 H 1.00 -1.976371815 -1.515545125 0.000000000
> 23 H 1.00 3.686611629 -6.544718252 0.000000000
> 24 H 1.00 -5.061784128 -4.682393290 0.000000000
>
> Bond lengths in Bohr (Angstrom)
>
> 1--5 2.283699980 2--8 2.255037428 3--9 2.283699980 4-12 2.255037428 5-13 2.566798677
> (1.208482073) (1.193314503) (1.208482073) (1.193314503) (1.358291462)
>
> 5-14 2.573776414 6--7 2.514696194 6-13 2.590435935 6-20 2.027817297 7--8 2.757991923
> (1.361983922) (1.330720014) (1.370799762) (1.073074779) (1.459466579)
>
> 7-17 2.022503185 8-14 2.635902670 9-15 2.566798677 9-16 2.573776414 10-11 2.514696194
> (1.070262671) (1.394859724) (1.358291462) (1.361983922) (1.330720014)
>
> 10-15 2.590435935 10-24 2.027817297 11-12 2.757991923 11-21 2.022503185 12-16 2.635902670
> (1.370799762) (1.073074779) (1.459466579) (1.070262671) (1.394859724)
>
> 13-18 1.900377812 14-19 1.884443977 15-22 1.900377812 16-23 1.884443977
> (1.005636703) (0.997204880) (1.005636703) (0.997204880)
>
> Bond angles
>
> 1--5-13 123.07577386 1--5-14 122.05094466 2--8--7 126.20486319 2--8-14 120.19224842
>
> 3--9-15 123.07577386 3--9-16 122.05094466 4-12-11 126.20486319 4-12-16 120.19224842
>
> 5-13--6 122.44197750 5-13-18 116.62358688 5-14--8 127.35121966 5-14-19 116.07821742
>
> 6--7--8 119.10219759 6--7-17 122.49754050 6-13-18 120.93443562 7--6-13 122.62843538
>
> 7--6-20 122.62073131 7--8-14 113.60288839 8--7-17 118.40026191 8-14-19 116.57056292
>
> 9-15-10 122.44197750 9-15-22 116.62358688 9-16-12 127.35121966 9-16-23 116.07821742
>
> 10-11-12 119.10219759 10-11-21 122.49754050 10-15-22 120.93443562 11-10-15 122.62843538
>
> 11-10-24 122.62073131 11-12-16 113.60288839 12-11-21 118.40026191 12-16-23 116.57056292
>
> 13--5-14 114.87328149 13--6-20 114.75083331 15--9-16 114.87328149 15-10-24 114.75083331
>
> NUCLEAR CHARGE: 58
> NUMBER OF PRIMITIVE AOS: 264
> NUMBER OF SYMMETRY AOS: 264
> NUMBER OF CONTRACTIONS: 88 ( 72A' + 16A" )
> NUMBER OF CORE ORBITALS: 8 ( 8A' + 0A" )
> NUMBER OF VALENCE ORBITALS: 36 ( 28A' + 8A" )
>
>
> NUCLEAR REPULSION ENERGY 360.46121681
>
>
> Eigenvalues of metric
>
> 1 0.180E+00 0.180E+00 0.217E+00 0.218E+00 0.219E+00 0.219E+00 0.244E+00 0.245E+00
> 2 0.604E+00 0.605E+00 0.703E+00 0.704E+00 0.751E+00 0.751E+00 0.976E+00 0.978E+00
>
>
> Contracted 2-electron integrals neglected if value below 1.0D-11
> AO integral compression algorithm 1 Integral accuracy 1.0D-11
>
> 12.583 MB (compressed) written to integral file ( 55.9%)
>
> Node minimum: 1.573 MB, node maximum: 1.573 MB
>
>
> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 566900. BUFFER LENGTH: 32768
> NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 566900 RECORD LENGTH: 524288
>
> Memory used in sort: 1.12 MW
>
> SORT1 READ 2850304. AND WROTE 235733. INTEGRALS IN 1 RECORDS. CPU TIME: 0.60 SEC, REAL TIME: 0.62 SEC
> SORT2 READ 1895029. AND WROTE 4536046. INTEGRALS IN 48 RECORDS. CPU TIME: 0.03 SEC, REAL TIME: 0.05 SEC
>
> Node minimum: 565865. Node maximum: 568148. integrals
>
> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 18 3.36 600 500 700 960 900 950 970 1000 1100 1400
> BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
> 1410 1200 1210 1080 1600 129 1650 1700
> V H0 H01 AOSYM SMH P2S MOLCAS OPER
>
> PROGRAMS * TOTAL INT
> CPU TIMES * 2.28 2.04
> REAL TIME * 2.60 SEC
> DISK USED * 41.28 MB
> GA USED * 0.00 MB (max) 0.00 MB (current)
> **********************************************************************************************************************************
>1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
>
>
> NUMBER OF ELECTRONS: 29+ 29-
> 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. Occupancy: 25 5
> Molecular orbital dump at record 2100.2
>
> ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
> 1 0.000D+00 0.000D+00 -406.76472714 1009.162006 -2.577136 1.567939 0.000000 0
> 2 0.000D+00 0.182D-01 -406.90059252 1016.319699 -0.084236 0.086781 0.000000 1
> 3 0.363D-01 0.158D-01 -407.07190825 1012.289421 -1.197892 0.525950 0.000000 2
> 4 0.157D-01 0.127D-02 -407.07551761 1012.375837 -1.168437 0.532021 0.000000 3
> 5 0.263D-02 0.579D-03 -407.07615482 1012.309303 -1.154009 0.489767 0.000000 4
> 6 0.121D-02 0.214D-03 -407.07624774 1012.293621 -1.153308 0.493416 0.000000 5
> 7 0.528D-03 0.714D-04 -407.07625496 1012.291317 -1.151908 0.490971 0.000000 6
> 8 0.132D-03 0.299D-04 -407.07625637 1012.287505 -1.151563 0.490112 0.000000 7
> 9 0.697D-04 0.678D-05 -407.07625644 1012.286859 -1.151428 0.490160 0.000000 8
> 10 0.149D-04 0.200D-05 -407.07625644 1012.286712 -1.151455 0.489918 0.000000 7
> 11 0.369D-05 0.503D-06 -407.07625644 1012.286840 -1.151404 0.489948 0.000000 0
>
> Final occupancy: 24 5
>
> !RHF STATE 1.1 ENERGY -407.07625644
> Nuclear energy 360.46121681
> One-electron energy -1273.68089333
> Two-electron energy 506.14342007
> Virial quotient -1.00876889
> !RHF STATE 1.1 DIPOLE MOMENTS: -1.15140412 0.48994794 0.00000000
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 18 3.37 600 500 700 960 900 950 970 1000 1100 1400
> BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T
> 1410 1200 1210 1080 1600 129 1650 1700
> V H0 H01 AOSYM SMH P2S MOLCAS OPER
>
> 2 3 0.55 700 1000 2100
> GEOM BASIS RHF
>
> PROGRAMS * TOTAL HF-SCF INT
> CPU TIMES * 2.54 0.27 2.04
> REAL TIME * 2.87 SEC
> DISK USED * 80.31 MB
> GA USED * 0.02 MB (max) 0.00 MB (current)
> **********************************************************************************************************************************
>
>
> Using spherical harmonics
>
> Library entry O S 6-31G selected for orbital group 1
> Library entry O P 6-31G selected for orbital group 1
> Library entry C S 6-31G selected for orbital group 2
> Library entry C P 6-31G selected for orbital group 2
> Library entry N S 6-31G selected for orbital group 3
> Library entry N P 6-31G selected for orbital group 3
> Library entry H S 6-31G selected for orbital group 4
>
> Dummy atoms: O C N C C C N O H H H H
>
>1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990
>
> Geometry written to block 1 of record 700
>
>
> Point group Cs
>
>
>
> ATOMIC COORDINATES
>
> NR ATOM CHARGE X Y Z
>
> 1 O 0.00 -2.663886255 2.038861274 0.000000000
> 2 O 0.00 -1.131471546 10.394322527 0.000000000
> 3 O 8.00 2.663886255 -2.038861274 0.000000000
> 4 O 8.00 1.131471546 -10.394322527 0.000000000
> 5 C 0.00 -1.131471546 3.732080326 0.000000000
> 6 C 0.00 3.120120911 5.267189784 0.000000000
> 7 C 0.00 2.432914496 7.686165661 0.000000000
> 8 C 0.00 -0.251736068 8.317965310 0.000000000
> 9 C 6.00 1.131471546 -3.732080326 0.000000000
> 10 C 6.00 -3.120120911 -5.267189784 0.000000000
> 11 C 6.00 -2.432914496 -7.686165661 0.000000000
> 12 C 6.00 0.251736068 -8.317965310 0.000000000
> 13 N 0.00 1.403231151 3.327435190 0.000000000
> 14 N 0.00 -1.832389812 6.208577572 0.000000000
> 15 N 7.00 -1.403231151 -3.327435190 0.000000000
> 16 N 7.00 1.832389812 -6.208577572 0.000000000
> 17 H 0.00 3.776846045 9.197577956 0.000000000
> 18 H 0.00 1.976371815 1.515545125 0.000000000
> 19 H 0.00 -3.686611629 6.544718252 0.000000000
> 20 H 0.00 5.061784128 4.682393290 0.000000000
> 21 H 1.00 -3.776846045 -9.197577956 0.000000000
> 22 H 1.00 -1.976371815 -1.515545125 0.000000000
> 23 H 1.00 3.686611629 -6.544718252 0.000000000
> 24 H 1.00 -5.061784128 -4.682393290 0.000000000
>
> Bond lengths in Bohr (Angstrom)
>
> 1--5 2.283699980 2--8 2.255037428 3--9 2.283699980 4-12 2.255037428 5-13 2.566798677
> (1.208482073) (1.193314503) (1.208482073) (1.193314503) (1.358291462)
>
> 5-14 2.573776414 6--7 2.514696194 6-13 2.590435935 6-20 2.027817297 7--8 2.757991923
> (1.361983922) (1.330720014) (1.370799762) (1.073074779) (1.459466579)
>
> 7-17 2.022503185 8-14 2.635902670 9-15 2.566798677 9-16 2.573776414 10-11 2.514696194
> (1.070262671) (1.394859724) (1.358291462) (1.361983922) (1.330720014)
>
> 10-15 2.590435935 10-24 2.027817297 11-12 2.757991923 11-21 2.022503185 12-16 2.635902670
> (1.370799762) (1.073074779) (1.459466579) (1.070262671) (1.394859724)
>
> 13-18 1.900377812 14-19 1.884443977 15-22 1.900377812 16-23 1.884443977
> (1.005636703) (0.997204880) (1.005636703) (0.997204880)
>
> Bond angles
>
> 1--5-13 123.07577386 1--5-14 122.05094466 2--8--7 126.20486319 2--8-14 120.19224842
>
> 3--9-15 123.07577386 3--9-16 122.05094466 4-12-11 126.20486319 4-12-16 120.19224842
>
> 5-13--6 122.44197750 5-13-18 116.62358688 5-14--8 127.35121966 5-14-19 116.07821742
>
> 6--7--8 119.10219759 6--7-17 122.49754050 6-13-18 120.93443562 7--6-13 122.62843538
>
> 7--6-20 122.62073131 7--8-14 113.60288839 8--7-17 118.40026191 8-14-19 116.57056292
>
> 9-15-10 122.44197750 9-15-22 116.62358688 9-16-12 127.35121966 9-16-23 116.07821742
>
> 10-11-12 119.10219759 10-11-21 122.49754050 10-15-22 120.93443562 11-10-15 122.62843538
>
> 11-10-24 122.62073131 11-12-16 113.60288839 12-11-21 118.40026191 12-16-23 116.57056292
>
> 13--5-14 114.87328149 13--6-20 114.75083331 15--9-16 114.87328149 15-10-24 114.75083331
>
> NUCLEAR CHARGE: 58
> NUMBER OF PRIMITIVE AOS: 480
> NUMBER OF SYMMETRY AOS: 464
> NUMBER OF CONTRACTIONS: 240 ( 176A' + 64A" )
> NUMBER OF CORE ORBITALS: 8 ( 8A' + 0A" )
> NUMBER OF VALENCE ORBITALS: 36 ( 28A' + 8A" )
>
>
> NUCLEAR REPULSION ENERGY 360.46121681
>
>
> Eigenvalues of metric
>
> 1 0.112E-03 0.113E-03 0.407E-03 0.422E-03 0.505E-03 0.546E-03 0.792E-03 0.798E-03
> 2 0.112E-01 0.118E-01 0.196E-01 0.208E-01 0.285E-01 0.294E-01 0.302E-01 0.306E-01
>
>
> Contracted 2-electron integrals neglected if value below 1.0D-11
> AO integral compression algorithm 1 Integral accuracy 1.0D-11
>
> 419.955 MB (compressed) written to integral file ( 29.2%)
>
> Node minimum: 50.332 MB, node maximum: 56.099 MB
>
>
> NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 27591744. BUFFER LENGTH: 32768
> NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15956472 RECORD LENGTH: 524288
>
> Memory used in sort: 16.51 MW
>
> SORT1 READ 179622569. AND WROTE 13095750. INTEGRALS IN 39 RECORDS. CPU TIME: 16.14 SEC, REAL TIME: 16.81 SEC
> SORT2 READ 105057693. AND WROTE 220672156. INTEGRALS IN 1600 RECORDS. CPU TIME: 1.79 SEC, REAL TIME: 2.24 SEC
>
> Node minimum: 27576295. Node maximum: 27591744. integrals
>
> OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 18 4.44 601 700 960 900 500 950 970 1001 1100 1400
> BASINP GEOM ABASIS SYMINP VAR ZMAT AOBASIS BASIS S T
> 1410 1200 1210 1080 1600 129 1650 1700
> V H0 H01 AOSYM SMH P2S MOLCAS OPER
>
> 2 4 0.71 700 1000 2100 1001
> GEOM BASIS RHF BASIS
>
> PROGRAMS * TOTAL INT HF-SCF INT
> CPU TIMES * 33.21 30.67 0.27 2.04
> REAL TIME * 34.96 SEC
> DISK USED * 1.74 GB
> GA USED * 0.02 MB (max) 0.00 MB (current)
> **********************************************************************************************************************************
>
>1PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner
>
>
> NUMBER OF ELECTRONS: 29+ 29- 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)
>
>
>
>
> Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1)
>
> Present basis size: 176 64
> Previous basis size: 72 16
> Previous occupation: 24 5
> Previous closed-shells: 24 5
> Previous core-orbitals: 8 0
> Present occupation: 24 5
> Present closed-shells: 24 5
> Present core-orbitals: 8 0
> Wavefunction symmetry: 1 Singlet
>
> Orbital overlap <old|new>: < 1.1| 1.1> = 0.999845 < 2.1| 2.1> = 0.999845 < 3.1| 3.1> = 0.999840 < 4.1| 4.1> = 0.999840
> < 5.1| 5.1> = 0.999834 < 6.1| 6.1> = 0.999834 < 7.1| 7.1> = 0.999833 < 8.1| 8.1> = 0.999834
> < 9.1| 9.1> = 0.999877 <10.1|10.1> = 0.999831 <11.1|11.1> = 0.999872 <12.1|12.1> = 0.999885
> <13.1|13.1> = 0.999785 <14.1|14.1> = 0.999581 <15.1|15.1> = 0.999438 <16.1|16.1> = 0.999389
> <17.1|17.1> = 0.999213 <18.1|18.1> = 0.999399 <19.1|19.1> = 0.998827 <20.1|20.1> = 0.999019
> <21.1|21.1> = 0.998317 <22.1|22.1> = 0.998051 <23.1|23.1> = 0.997233 <24.1|24.1> = 0.996915
> < 1.2| 1.2> = 0.998237 < 2.2| 2.2> = 0.997922 < 3.2| 3.2> = 0.997883 < 4.2| 4.2> = 0.996161
> < 5.2| 5.2> = 0.997374
>
> Molecular orbital dump at record 2101.2
>
> ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS
> 1 0.000D+00 0.000D+00 -411.73073285 1017.473241 -1.079271 0.460424 0.000000 0
> 2 0.000D+00 0.121D-01 -412.28959118 1006.414508 -1.198336 0.477557 0.000000 1
> 3 0.349D-01 0.304D-02 -412.33088507 1008.644703 -1.793587 0.665543 0.000000 2
> 4 0.522D-02 0.178D-02 -412.34239904 1008.106571 -1.685578 0.642074 0.000000 3
> 5 0.222D-02 0.411D-03 -412.34385235 1007.636796 -1.758609 0.663898 0.000000 4
> 6 0.841D-03 0.203D-03 -412.34417766 1007.800518 -1.780726 0.670634 0.000000 5
> 7 0.358D-03 0.672D-04 -412.34424380 1007.790212 -1.788627 0.678157 0.000000 6
> 8 0.175D-03 0.235D-04 -412.34424983 1007.778300 -1.791681 0.678159 0.000000 7
> 9 0.513D-04 0.640D-05 -412.34425031 1007.780701 -1.791832 0.679636 0.000000 8
> 10 0.168D-04 0.191D-05 -412.34425033 1007.781129 -1.791908 0.679482 0.000000 8
> 11 0.283D-05 0.660D-06 -412.34425034 1007.780879 -1.791927 0.679692 0.000000 0
>
> Final occupancy: 24 5
>
> !RHF STATE 1.1 ENERGY -412.34425034
> Nuclear energy 360.46121681
> One-electron energy -1276.69590670
> Two-electron energy 503.89043955
> Virial quotient -0.99967323
> !RHF STATE 1.1 DIPOLE MOMENTS: -1.79192731 0.67969153 0.00000000
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 18 4.49 601 700 960 900 500 950 970 1001 1100 1400
> BASINP GEOM ABASIS SYMINP VAR ZMAT AOBASIS BASIS S T
> 1410 1200 1210 1080 1600 129 1650 1700
> V H0 H01 AOSYM SMH P2S MOLCAS OPER
>
> 2 5 1.44 700 1000 2100 1001 2101
> GEOM BASIS RHF BASIS RHF
>
> PROGRAMS * TOTAL HF-SCF INT HF-SCF INT
> CPU TIMES * 42.48 9.26 30.67 0.27 2.04
> REAL TIME * 44.52 SEC
> DISK USED * 1.78 GB
> GA USED * 0.14 MB (max) 0.00 MB (current)
> **********************************************************************************************************************************
>
>
>1PROGRAM * CCSD (Closed-shell coupled cluster) Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
>
>
> Convergence thresholds: THRVAR = 1.00D-10 THRDEN = 1.00D-06
>
> CCSD(T) terms to be evaluated (factor= 1.000)
>
>
> Number of core orbitals: 8 ( 8 0 )
> Number of closed-shell orbitals: 21 ( 16 5 )
> Number of external orbitals: 211 ( 152 59 )
>
> Setting scratch file implementation to df
>
>
> Molecular orbitals read from record 2101.2 Type=RHF/CANONICAL (state 1.1)
>
> Number of N-1 electron functions: 21
> Number of N-2 electron functions: 231
> Number of singly external CSFs: 2727
> Number of doubly external CSFs: 5172288
> Total number of CSFs: 5175016
>
> Length of J-op integral file: 0.00 MB
> Length of K-op integral file: 2.19 MB
> Length of 3-ext integral record: 0.00 MB
>
> Integral transformation finished. Total CPU: 46.92 sec, npass= 1 Memory used: 54.22 MW
>
> Reference energy: -412.34425034
> MP2 correlation energy: -0.94169647
> MP2 total energy: -413.28594681
>
> ITER. NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) DIIS TIME
> 1 1.34028313 -0.92687038 -413.27112072 0.01482609 -0.03489320 0.13D-01 0.67D-02 0 0 83.93
> 2 1.36965111 -0.95396677 -413.29821711 -0.02709639 -0.00370343 0.41D-03 0.13D-02 0 0 120.97
> 3 1.38122775 -0.95861720 -413.30286754 -0.00465043 -0.00081387 0.35D-03 0.19D-03 1 1 158.19
> 4 1.39247947 -0.96420314 -413.30845348 -0.00558594 -0.00012236 0.27D-04 0.43D-04 2 2 195.42
> 5 1.39552028 -0.96475542 -413.30900576 -0.00055227 -0.00001158 0.57D-05 0.29D-05 3 3 233.06
> 6 1.39647607 -0.96478178 -413.30903211 -0.00002636 -0.00000112 0.53D-06 0.30D-06 4 4 270.84
> 7 1.39670475 -0.96483081 -413.30908115 -0.00004903 -0.00000019 0.86D-07 0.52D-07 5 5 308.33
> 8 1.39677634 -0.96484101 -413.30909135 -0.00001020 -0.00000002 0.11D-07 0.54D-08 6 6 346.16
> 9 1.39677758 -0.96483723 -413.30908756 0.00000379 -0.00000000 0.27D-08 0.11D-08 6 1 383.99
> 10 1.39678088 -0.96483834 -413.30908868 -0.00000111 -0.00000000 0.91D-09 0.26D-09 6 2 421.75
> 11 1.39677979 -0.96483730 -413.30908763 0.00000104 -0.00000000 0.14D-09 0.46D-10 6 3 459.39
> 12 1.39678032 -0.96483773 -413.30908806 -0.00000043 -0.00000000 0.31D-10 0.13D-10 6 4 497.39
>
> Norm of t1 vector: 0.02667315 S-energy: 0.00000070 T1 diagnostic: 0.01781958
> Norm of t2 vector: 0.37010717 P-energy: -0.96483843
>
> Memory could be reduced to 131.8 Mword without degradation in triples
>
> CPU time for triples: 695.62 sec
>
>
> RESULTS
> =======
> !CCSD ENERGY -413.309088063363
> !CCSD[T] ENERGY -413.354086904032 (Triples contribution -0.04499884)
> !CCSD-T ENERGY -413.348767932089 (Triples contribution -0.03967987)
>
> Reference energy -412.344250337239
> Correlation energy -1.005863671635
> !CCSD(T) ENERGY -413.350114008875 (Triples contribution -0.04102595)
>
> Program statistics:
>
> Available memory in ccsd: 474999018
> Min. memory needed in ccsd: 12631341
> Max. memory used in ccsd: 17432123
> Max. memory used in cckext: 16616250 (12 integral passes)
>
>
>
> **********************************************************************************************************************************
> DATASETS * FILE NREC LENGTH (MB) RECORD NAMES
> 1 19 505.56 601 700 960 900 500 950 970 1001 1100 1400
> BASINP GEOM ABASIS SYMINP VAR ZMAT AOBASIS BASIS S T
> 1410 1200 1210 1080 1600 129 1650 1700 1380
> V H0 H01 AOSYM SMH P2S MOLCAS OPER JKOP
>
> 2 5 1.44 700 1000 2100 1001 2101
> GEOM BASIS RHF BASIS RHF
>
> PROGRAMS * TOTAL CCSD(T) HF-SCF INT HF-SCF INT
> CPU TIMES * 1235.52 1193.03 9.26 30.67 0.27 2.04
> REAL TIME * 1331.35 SEC
> DISK USED * 12.72 GB
> GA USED * 0.14 MB (max) 0.00 MB (current)
> **********************************************************************************************************************************
>
> CCSD(T) HF-SCF HF-SCF
> -413.35011401 -412.34425034 -407.07625644
> **********************************************************************************************************************************
> Variable memory released
--
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 4400
Fax.: (0049) 711 / 685 4442
e-mail: werner at theochem.uni-stuttgart.de
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