=============================================================================== Sources from http://www.lct.jussieu.fr page pagesperso/reinh/ortho.html Version 2014 execution host is : reinh-Latitude-E6320 =============================================================================== Started VIND; date: 12.07.14 time: 16:12:25 V I N D - simple molecule 4-index transformation, integral-driven P.Reinhardt Dresden 8/1999, Paris 12/2000 with integral prefactors 4/2001 direct algorithm 10/2003 NO FILE , USING THE DEFAULT VALUES Scanning bielectronic integrals on input against 1.00000000000000004E-010 Scanning half-transformed integrals against 1.00000000000000004E-010 Scanning bielectronic integrals on output against 1.00000000000000004E-010 BIELECTRONIC INTEGRALS WILL BE GENERATED MONOELECTRONIC INTEGRALS WILL BE GENERATED WRITING UNFORMATTED INTEGRALS, BUFFER LENGTH 4096 Normalizing the molecular orbitals READING INFORMATION ON SYSTEM FROM UNIT 26 ACTUAL MAXIMUM NATOMS 14 66 NBAS 108 200 READING VECTOR FROM UNIT 31 FILE NOCC 22 reading OVERLAP READING FOCK MATRIX FROM UNIT 23 transforming TRANSFORMED FOCK MATRIX ======================= ORBEN: 1 -11.23957 2 -11.23957 3 -11.23667 4 -11.23667 5 -11.23384 6 -11.23384 7 -0.81967 8 -0.81967 9 -0.69395 10 -0.69395 11 -0.69126 12 -0.69126 13 -0.68156 14 -0.68156 15 -0.67647 16 -0.67647 17 -0.62784 18 -0.62784 19 -0.62063 20 -0.62063 21 -0.62063 22 -0.62063 23 0.07013 24 0.15647 25 0.17463 26 0.17768 27 0.18169 28 0.18326 29 0.20284 30 0.21228 31 0.23517 32 0.25068 33 0.26758 34 0.28032 35 0.28058 36 0.30762 37 0.31128 38 0.31639 39 0.33929 40 0.34983 41 0.37365 42 0.38332 43 0.41335 44 0.42830 45 0.44307 46 0.44810 47 0.46963 48 0.50900 49 0.52840 50 0.53135 51 0.54933 52 0.55359 53 0.57953 54 0.58375 55 0.65604 56 0.66564 57 0.67767 58 0.70013 59 0.70157 60 0.76901 61 0.79861 62 0.81157 63 0.81892 64 0.84774 65 0.85388 66 0.90078 67 0.90618 68 0.94125 69 1.02061 70 1.04090 71 1.42088 72 1.45258 73 1.47450 74 1.49971 75 1.53174 76 1.53391 77 1.53635 78 1.55868 79 1.59294 80 1.59636 81 1.61182 82 1.63976 83 1.71360 84 1.88318 85 1.93093 86 1.97219 87 2.02301 88 2.09273 89 2.57464 90 2.60062 91 2.62347 92 2.64240 93 2.64998 94 2.66903 95 2.68757 96 2.69178 97 3.57895 98 3.60762 99 3.66504 100 3.67295 101 3.71877 102 3.74354 103 24.55028 104 24.60728 105 24.64449 106 24.66909 107 24.79545 108 24.82430 LARGEST ELEMENT BETWEEN OCC/VIRT: 0.106490E-05 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT FOCK CPU 0.052 AO file OVERLAP transformed AO file KINETIC transformed AO file HAMILTO transformed ONE-ELECTRON INTEGRALS IN MOs 1 -27.347655510483602 2 -27.347655510483580 3 -28.055439061581243 4 -28.055439061581321 5 -25.594769609844843 6 -25.594769609844015 7 -14.307566048997028 8 -14.307566048997325 9 -12.120388498113984 10 -12.120388498112662 11 -11.467889365561689 12 -11.467889365561152 13 -10.210414439547506 14 -10.210414439549860 15 -9.7722412243072583 16 -9.7722412243065833 17 -13.621314535699110 18 -13.621314535708430 19 -12.187838580949471 20 -12.187838580933112 21 -12.187838580868981 22 -12.187838580852597 23 -10.706004415545904 24 -7.7148401005858656 25 -7.0238590924633444 26 -6.8148509317002164 27 -9.4546544892830937 28 -8.9608163968392276 29 -7.1278392272275006 30 -7.1759562407027442 31 -6.7533993848798959 32 -6.3635540703328548 33 -7.0197440868637351 34 -6.4318980912255261 35 -8.3300817887865772 36 -8.6374064391600136 37 -6.8264284105849979 38 -7.6444378688099581 39 -7.3437242995653724 40 -7.7681222163215295 41 -7.2923045975043417 42 -8.0227430788717040 43 -7.8301434576296272 44 -7.7353578134494212 45 -8.5093523171940557 46 -8.5266721272919863 47 -10.320771801334168 48 -9.7885745557207127 49 -7.5911492583387616 50 -7.7228575553075878 51 -8.9868058630370236 52 -8.1270121898083918 53 -8.6281552452286885 54 -8.2556030119706971 55 -8.1597261792265829 56 -9.6159903786216674 57 -7.6771778240461330 58 -10.828435894619604 59 -8.5120777969987280 60 -8.7769907063497659 61 -9.8376056904836382 62 -8.5244784664406215 63 -9.0112135489914031 64 -9.3151340860663208 65 -10.025926048440628 66 -7.8820042408315603 67 -8.5284514635371451 68 -8.7698809439782650 69 -9.9176645876934515 70 -9.7155816546691387 71 -12.094152170181470 72 -11.975403098138477 73 -10.825881001604833 74 -9.7879224762070240 75 -9.9751784453978054 76 -10.528543588825009 77 -9.9054251461106144 78 -10.620471512775779 79 -10.976595757441329 80 -10.941018289443683 81 -10.496883703863455 82 -9.8465606832067625 83 -11.082163594703438 84 -10.121552616515521 85 -9.9511607395439636 86 -9.6909447719748609 87 -9.8845975937068555 88 -10.529616368025701 89 -7.3870945524192715 90 -6.6656264752057997 91 -6.7935745893138817 92 -7.7285218198688108 93 -6.6637820673451866 94 -7.0429751109758199 95 -6.3070020148566499 96 -6.4460624027921352 97 -8.4688993412853630 98 -9.1210112257504292 99 -8.3103171903951800 100 -9.5473879755237778 101 -9.4212008604052073 102 -9.7968567693376336 103 8.4592477006098843 104 8.3435320376206263 105 6.5412330742470823 106 7.0906116178626117 107 6.7818370199232119 108 6.4162999961490010 RECALCULATED ONE-ELECTRON ENERGY: -707.49342182377075 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT ONE CPU 0.088 SIZE PARAMETERS NBAO = 108 NBMO = 108 WE MIGHT HAVE 17325441.000000000 UNIQUE AO INTEGRALS FROM THESE WE ARRIVE AT 34644996.000000000 INTERMEDIATE AO INTEGRALS WE MIGHT HAVE 34644996.000000000 HALFTRANSFORMED INTEGRALS WE MIGHT HAVE 17325441.000000000 MO INTEGRALS SIZE PARAMETERS NBAO = 108 NBMO = 108 NBAS = 108 buffer No 1 starts at 1800001 and ends at address 3600000 buffer No 2 starts at 3600001 and ends at address 5400000 buffer No 3 starts at 5400001 and ends at address 7200000 buffer No 4 starts at 7200001 and ends at address 9000000 buffer No 5 starts at 9000001 and ends at address 10800000 buffer No 6 starts at 10800001 and ends at address 12600000 buffer No 7 starts at 12600001 and ends at address 14400000 buffer No 8 starts at 14400001 and ends at address 16200000 buffer No 9 starts at 16200001 and ends at address 18000000 buffer No 10 starts at 18000001 and ends at address 19800000 buffer No 11 starts at 19800001 and ends at address 21600000 buffer No 12 starts at 21600001 and ends at address 23400000 buffer No 13 starts at 23400001 and ends at address 25200000 buffer No 14 starts at 25200001 and ends at address 27000000 buffer No 15 starts at 27000001 and ends at address 28800000 buffer No 16 starts at 28800001 and ends at address 30600000 buffer No 17 starts at 30600001 and ends at address 32400000 buffer No 18 starts at 32400001 and ends at address 34200000 buffer No 19 starts at 34200001 and ends at address 36000000 First decomposition: we store 310 couples (gamma,delta) on one file we need to open 19 intermediate files File No 1 has indices starting at 1 1 and ending at 3 97; total of 310 index couples File No 2 has indices starting at 3 98 and ending at 6 95; total of 310 index couples File No 3 has indices starting at 6 96 and ending at 9 102; total of 310 index couples File No 4 has indices starting at 9 103 and ending at 13 22; total of 310 index couples File No 5 has indices starting at 13 23 and ending at 16 50; total of 310 index couples File No 6 has indices starting at 16 51 and ending at 19 87; total of 310 index couples File No 7 has indices starting at 19 88 and ending at 23 47; total of 310 index couples File No 8 has indices starting at 23 48 and ending at 26 105; total of 310 index couples File No 9 has indices starting at 26 106 and ending at 30 93; total of 310 index couples File No 10 has indices starting at 30 94 and ending at 34 97; total of 310 index couples File No 11 has indices starting at 34 98 and ending at 39 47; total of 310 index couples File No 12 has indices starting at 39 48 and ending at 43 87; total of 310 index couples File No 13 has indices starting at 43 88 and ending at 48 82; total of 310 index couples File No 14 has indices starting at 48 83 and ending at 53 102; total of 310 index couples File No 15 has indices starting at 53 103 and ending at 59 97; total of 310 index couples File No 16 has indices starting at 59 98 and ending at 66 85; total of 310 index couples File No 17 has indices starting at 66 86 and ending at 74 87; total of 310 index couples File No 18 has indices starting at 74 88 and ending at 84 102; total of 310 index couples File No 19 has indices starting at 84 103 and ending at 108 108; total of 306 index couples NTRIA = 5886 INDX2 = 5886 INDX3 = 5886 WE NEED THREE SUCCESSIVE DECOMPOSITIONS OF THE BIELECTRONIC INTEGRALS FILE each primary file contains up to 310 index couples each secondary file contains up to 17 index couples each third-level file contains up to 1 index couples WE MIGHT HAVE 17325441.000000000 MOLECULAR INTEGRALS set block length for access to file FILE04 to 4096 OPENED UNIT 4 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 CLOSED UNIT 4 last position in the last buffer is 4054 READ 8523734.0000000000 BIELECTRONIC INTEGRALS and stored them in 19 intermediate files 567756. Integrals were smaller than 0.10000E-09 we will continue with 15911956. AO integrals from 7955978. unique integrals FIRST LECTURE OF BIELECTRONIC INTEGRALS COMPLETE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TWOR CPU 6.008 sorting of integrals: we have 5886 different indices THREE SUCCESSIVE DECOMPOSITIONS NECESSARY level 0 we have 5886 indices on one file level 1 we have 310 indices on one file level 2 we have 17 indices on one file level 3 we have 1 indices on one file TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SRT1 CPU 26.198 Second decomposition: we store 310 couples (i,j) on one file we need to open 19 intermediate files File No 1 has indices starting at 1 1 and ending at 3 97; total of 310 index couples File No 2 has indices starting at 3 98 and ending at 6 95; total of 310 index couples File No 3 has indices starting at 6 96 and ending at 9 102; total of 310 index couples File No 4 has indices starting at 9 103 and ending at 13 22; total of 310 index couples File No 5 has indices starting at 13 23 and ending at 16 50; total of 310 index couples File No 6 has indices starting at 16 51 and ending at 19 87; total of 310 index couples File No 7 has indices starting at 19 88 and ending at 23 47; total of 310 index couples File No 8 has indices starting at 23 48 and ending at 26 105; total of 310 index couples File No 9 has indices starting at 26 106 and ending at 30 93; total of 310 index couples File No 10 has indices starting at 30 94 and ending at 34 97; total of 310 index couples File No 11 has indices starting at 34 98 and ending at 39 47; total of 310 index couples File No 12 has indices starting at 39 48 and ending at 43 87; total of 310 index couples File No 13 has indices starting at 43 88 and ending at 48 82; total of 310 index couples File No 14 has indices starting at 48 83 and ending at 53 102; total of 310 index couples File No 15 has indices starting at 53 103 and ending at 59 97; total of 310 index couples File No 16 has indices starting at 59 98 and ending at 66 85; total of 310 index couples File No 17 has indices starting at 66 86 and ending at 74 87; total of 310 index couples File No 18 has indices starting at 74 88 and ending at 84 102; total of 310 index couples File No 19 has indices starting at 84 103 and ending at 108 108; total of 306 index couples NTRIB = 5886 INDX2 = 5886 INDX3 = 5886 FIRST HALF-TRANSFORMATION COMPLETE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TRF1 CPU 39.882 OPENED UNIT 53 FOR UNFORMATTED WRITING THE BUFFER LENGTH IS 4096 sorting of halftransformed integrals: we have 5886 different indices THREE SUCCESSIVE DECOMPOSITIONS NECESSARY level 0 we have 5886 indices on one file level 1 we have 310 indices on one file level 2 we have 17 indices on one file level 3 we have 1 indices on one file READ 20260111.000000000 HALF-TRANSFORMED INTEGRALS WROTE 9766659.0000000000 FULLY TRANSFORMED INTEGRALS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SRT2 CPU 65.748 SECOND HALF-TRANSFORMATION COMPLETE TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TRF2 CPU 65.748 CLOSED UNIT 53 last position in the last buffer is 1124 TRANSFORMED ALL BIELECTRONIC INTEGRALS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TWOI CPU 65.748 Integrals statistics type max. real ratio (in %) AO 17325441. 0. 0.00 AOTMP 34644996. 0. 0.00 HALFTRF 34644996. 20260111. 0.58 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT STAT CPU 65.748 RECALCULATED TOTAL ENERGY -231.749911687243 RECALCULATED ONE-ELECTRON ENERGY -707.493421823771 RECALCULATED TWO-ELECTRON ENERGY 275.462544416528 NUCLEAR REPULSION 200.280965720000 READ TOTAL ENERGY -231.749911680000 READ ONE-ELECTRON ENERGY -707.493421820000 READ TWO-ELECTRON ENERGY 275.462544420000 DIFFERENCES ONE EL. : -3.77076503355056047E-009 TWO EL. : -3.47228024111245759E-009 TOTAL : -7.24304527466301806E-009 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT ENER CPU 65.748 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT ALL CPU 65.748 TOTAL CPUTIME: 0 hrs 1 mins and 5.7481 secs Finished VIND; date: 12.07.14 time: 16:13:46