Primary working directories : /work/chihiro/mlp-254686 Secondary working directories : /work/chihiro/mlp-254686 Wavefunction directory : /home/chihiro/wfu/ Main file repository : /work/chihiro/mlp-254686/ SHA1 : e0c7f9aab6313248a7a7ade58897d3f3adec42d9 NAME : 2015.1.15 ARCHNAME : linux/x86_64 FC : /opt/intel/composer_xe_2015.1.133/bin/intel64/ifort BLASLIB : -Wl,-_start-group /opt/intel/mkl/lib/intel64/libmkl_intel_ilp64.a /opt/intel/mkl/lib/intel64/libmkl_intel_thread.a /opt/intel/mkl/lib/intel64/libmkl_core.a -Wl,-_end-group id : csmmolpro Nodes nprocs bose26 1 Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df ***,distorted benzene cation and hydrogen atom; MEMORY,500,M GPRINT,BASIS; ! Print basis information GPRINT,ORBITAL; ! Print orbitals in SCF and MCSCF CARTESIAN BASIS={ ! OXYGEN (6s,3p) -> [2s,1p] ! OXYGEN (6s,3p)->[2s,1p] s, O , 281.86658, 42.416000, 9.0956200, 11.46603, 0.887860, 0.278800 c, 1.3, 0.069060, 0.393159, 0.665669 c, 4.6, -0.080820, 0.582090, 0.497160 p, O , 8.047240, 1.668420, 0.372510 c, 1.3, 0.124271, 0.476594, 0.613044 ! ! HYDROGEN (3s) -> [1s] ! HYDROGEN (3s)->[1s] s, H , 4.501800, 0.681444, 0.151398 c, 1.3, 0.070452, 0.407826, 0.647752 } ANGSTROM NOSYM GEOMTYP=XYZ GEOMETRY={ 3 O 0.0 0.0 0.1173 H 0.0 0.7572 -0.4692 H 0.0 -0.7572 -0.4692 } ! B1=0.7414 INT,SPRI=2 ! http://www.molpro.net/pipermail/molpro-user/2005-April/001237.html ! Note that the integrals are multiplied by a factor of 0.5 for each of the 3 possible permuational symmetry elements: ! (ij|kl) i.eq.j or k.eq.l or ij.eq.kl, so the integrals that are printed need multiplying by 1, 2, 4, or 8 as appropriate. ! SET,NELEC=2 SET,CHARGE=0 ! SET,SPIN=0 { HF;MAXIT,100; START,H0; } ! { UCCSD,MAXIT=500; } ! { UCCSD,MAXIT=500; ORBITAL,TYPE=NATURAL; } ! { OPTG; } Variables initialized (889), CPU time= 0.00 sec Commands initialized (702), CPU time= 0.01 sec, 572 directives. Default parameters read. Elapsed time= 0.06 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2015.1 linked Jan 2 2017 18:18:08 ********************************************************************************************************************************** LABEL * distorted benzene cation and hydrogen atom; (8 PROC) 64 bit serial version DATE: 08-Aug-18 TIME: 15:37:03 ********************************************************************************************************************************** SHA1: e0c7f9aab6313248a7a7ade58897d3f3adec42d9 ********************************************************************************************************************************** Variable memory set to 500000000 words, buffer space 230000 words SETTING BASIS = USERDEF SETTING GEOMTYP = XYZ ZSYMEL=NOSYM ZUNIT=ANG Using cartesian basis functions cpt=0 F PROGRAM * 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 O 8.00 0.000000000 0.000000000 0.221664874 2 H 1.00 0.000000000 1.430900622 -0.886659498 3 H 1.00 0.000000000 -1.430900622 -0.886659498 Bond lengths in Bohr (Angstrom) 1-2 1.809933563 1-3 1.809933563 ( 0.957775595) ( 0.957775595) Bond angles 2-1-3 104.47983882 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 A 1 s 281.866580 0.069060 42.416000 0.393159 9.095620 0.665669 2.1 A 1 s 11.466030 -0.080820 0.887860 0.582090 0.278800 0.497160 3.1 A 1 x 8.047240 0.124271 1.668420 0.476594 0.372510 0.613044 4.1 A 1 y 8.047240 0.124271 1.668420 0.476594 0.372510 0.613044 5.1 A 1 z 8.047240 0.124271 1.668420 0.476594 0.372510 0.613044 6.1 A 2 s 4.501800 0.070452 0.681444 0.407826 0.151398 0.647752 7.1 A 3 s 4.501800 0.070452 0.681444 0.407826 0.151398 0.647752 NUCLEAR CHARGE: 10 NUMBER OF PRIMITIVE AOS: 21 NUMBER OF SYMMETRY AOS: 21 NUMBER OF CONTRACTIONS: 7 ( 7A ) NUMBER OF CORE ORBITALS: 1 ( 1A ) NUMBER OF VALENCE ORBITALS: 6 ( 6A ) NUCLEAR REPULSION ENERGY 9.18953376 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 2 1 1 1 1 Eigenvalues of metric 1 0.330E+00 0.332E+00 0.908E+00 0.100E+01 0.108E+01 0.130E+01 0.206E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 0.262 MB (compressed) written to integral file (100.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 406. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 406 RECORD LENGTH: 524288 Memory used in sort: 0.56 MW SORT1 READ 543. AND WROTE 228. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.00 SEC SORT2 READ 228. AND WROTE 406. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC FILE SIZES: FILE 1: 19.3 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 23.6 MBYTE Integral block=1 1 1 1 1 1 1 0.600553 2 2 2 1 1 1 0.309753 3 3 2 1 2 1 0.050275 4 4 2 2 1 1 0.277876 5 5 2 2 2 1 0.110308 6 6 2 2 2 2 0.101630 7 7 3 1 1 1 0.000000 8 8 3 1 2 1 0.000000 9 9 3 1 2 2 0.000000 10 10 3 1 3 1 0.014732 11 11 3 2 1 1 0.000000 12 12 3 2 2 1 0.000000 13 13 3 2 2 2 0.000000 14 14 3 2 3 1 0.036508 15 15 3 2 3 2 0.084129 16 16 3 3 1 1 0.274054 17 17 3 3 2 1 0.107807 18 18 3 3 2 2 0.196458 19 19 3 3 3 1 0.000000 20 20 3 3 3 2 0.000000 21 21 3 3 3 3 0.101989 22 22 4 1 1 1 0.000000 23 23 4 1 2 1 0.000000 24 24 4 1 2 2 0.000000 25 25 4 1 3 1 0.000000 26 26 4 1 3 2 0.000000 27 27 4 1 3 3 0.000000 28 28 4 1 4 1 0.014732 29 29 4 2 1 1 0.000000 30 30 4 2 2 1 0.000000 31 31 4 2 2 2 0.000000 32 32 4 2 3 1 0.000000 33 33 4 2 3 2 0.000000 34 34 4 2 3 3 0.000000 35 35 4 2 4 1 0.036508 36 36 4 2 4 2 0.084129 37 37 4 3 1 1 0.000000 38 38 4 3 2 1 0.000000 39 39 4 3 2 2 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322 7 4 7 1 -0.012208 323 323 7 4 7 2 -0.118351 324 324 7 4 7 3 0.000000 325 325 7 4 7 4 0.054898 326 326 7 5 1 1 -0.081665 327 327 7 5 2 1 -0.032985 328 328 7 5 2 2 -0.072544 329 329 7 5 3 1 0.000000 330 330 7 5 3 2 0.000000 331 331 7 5 3 3 -0.067981 332 332 7 5 4 1 0.001597 333 333 7 5 4 2 0.014981 334 334 7 5 4 3 0.000000 335 335 7 5 4 4 -0.069725 336 336 7 5 5 1 0.012083 337 337 7 5 5 2 0.075454 338 338 7 5 5 3 0.000000 339 339 7 5 5 4 -0.010502 340 340 7 5 5 5 -0.075069 341 341 7 5 6 1 -0.009291 342 342 7 5 6 2 -0.077634 343 343 7 5 6 3 0.000000 344 344 7 5 6 4 -0.033780 345 345 7 5 6 5 0.064525 346 346 7 5 6 6 -0.062559 347 347 7 5 7 1 -0.009456 348 348 7 5 7 2 -0.091671 349 349 7 5 7 3 0.000000 350 350 7 5 7 4 0.061332 351 351 7 5 7 5 0.039059 352 352 7 6 1 1 0.110225 353 353 7 6 2 1 0.044369 354 354 7 6 2 2 0.098774 355 355 7 6 3 1 0.000000 356 356 7 6 3 2 0.000000 357 357 7 6 3 3 0.095217 358 358 7 6 4 1 0.000000 359 359 7 6 4 2 0.000000 360 360 7 6 4 3 0.000000 361 361 7 6 4 4 0.096812 362 362 7 6 5 1 -0.002903 363 363 7 6 5 2 -0.028352 364 364 7 6 5 3 0.000000 365 365 7 6 5 4 0.000000 366 366 7 6 5 5 0.098769 367 367 7 6 6 1 0.012177 368 368 7 6 6 2 0.102671 369 369 7 6 6 3 0.000000 370 370 7 6 6 4 0.058660 371 371 7 6 6 5 -0.060522 372 372 7 6 6 6 0.088393 373 373 7 6 7 1 0.012177 374 374 7 6 7 2 0.102671 375 375 7 6 7 3 0.000000 376 376 7 6 7 4 -0.058660 377 377 7 6 7 5 -0.060522 378 378 7 6 7 6 0.034592 379 379 7 7 1 1 0.127663 380 380 7 7 2 1 0.051638 381 381 7 7 2 2 0.119867 382 382 7 7 3 1 0.000000 383 383 7 7 3 2 0.000000 384 384 7 7 3 3 0.114242 385 385 7 7 4 1 -0.003886 386 386 7 7 4 2 -0.042514 387 387 7 7 4 3 0.000000 388 388 7 7 4 4 0.121575 389 389 7 7 5 1 -0.003010 390 390 7 7 5 2 -0.032930 391 391 7 7 5 3 0.000000 392 392 7 7 5 4 0.011359 393 393 7 7 5 5 0.118641 394 394 7 7 6 1 0.013970 395 395 7 7 6 2 0.111141 396 396 7 7 6 3 0.000000 397 397 7 7 6 4 0.041535 398 398 7 7 6 5 -0.062559 399 399 7 7 6 6 0.083298 400 400 7 7 7 1 0.014331 401 401 7 7 7 2 0.146947 402 402 7 7 7 3 0.000000 403 403 7 7 7 4 -0.115738 404 404 7 7 7 5 -0.089647 405 405 7 7 7 6 0.088393 406 406 7 7 7 7 0.078198 OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.09 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.22 0.11 REAL TIME * 0.46 SEC DISK USED * 23.87 MB ********************************************************************************************************************************** INT/USERDEF energy= 0.000000000000 ********************************************************************************************************************************** Molpro calculation terminated Variable memory released