=============================================================================== Sources from http://www.lct.jussieu.fr page pagesperso/reinh/ortho.html Version 2014 execution host is : reinh-Latitude-E6320 =============================================================================== $Id: icmp.r,v 1.38 2008/04/29 09:10:30 reinh Exp $ Started ICMP MOL; date: 12.07.14 time: 16:15:28 ---------------------------------------------- I C M P - 1 molecule; from 1D ring systems correlation by MP2 and others ---------------------------------------------- MP2 PERTURBATION CORRECTIONS diagonal approximation to the CI ACPF via dressing READING UNFORMATTED INTEGRALS, MAX. BUFFER LENGTH 4096 THRESHOLD FOR BIELECTRONIC INTEGRALS IS: 0.1000E-09 THE PRINT LEVEL IS SET TO 0 WE NEED ONLY INTEGRALS OF THE TYPE (OV|OV) taking into account all possible determinants READ INFORMATION ON SYSTEM NATOMS 14 NBAS 108 READING VECTOR FROM UNIT 31 NOCC 22 NVIRT 86 READING OVERLAP MATRIX FROM UNIT 14 READING FOCK MATRIX FROM UNIT 23 E0 E1 E2 200.28096572000001 -707.49342181999998 275.46254441999997 TRANSFORMED FOCK MATRIX LARGEST ELEMENT BETWEEN OCC/VIRT: 0.106490E-05 ----------------------------------------------- ORBEN: 1 -11.239569988280474 frozen ORBEN: 2 -11.239569988280588 frozen ORBEN: 3 -11.236671295236809 frozen ORBEN: 4 -11.236671295236134 frozen ORBEN: 5 -11.233840839794858 frozen ORBEN: 6 -11.233840839816274 frozen ORBEN: 7 -0.81966516272739642 participating ORBEN: 8 -0.81966516272643442 participating ORBEN: 9 -0.69395108050754695 participating ORBEN: 10 -0.69395108050806542 participating ORBEN: 11 -0.69125770463909897 participating ORBEN: 12 -0.69125770463905489 participating ORBEN: 13 -0.68156401844738290 participating ORBEN: 14 -0.68156401844497427 participating ORBEN: 15 -0.67646951412697365 participating ORBEN: 16 -0.67646951412646794 participating ORBEN: 17 -0.62783860124833923 participating ORBEN: 18 -0.62783860124848589 participating ORBEN: 19 -0.62062752136291277 participating ORBEN: 20 -0.62062752135996324 participating ORBEN: 21 -0.62062752135170407 participating ORBEN: 22 -0.62062752135044674 participating ORBEN: 23 7.01265655894612455E-002 participating ORBEN: 24 0.15646796793728515 participating ORBEN: 25 0.17462937248944663 participating ORBEN: 26 0.17767598510017482 participating ORBEN: 27 0.18169499997713182 participating ORBEN: 28 0.18325527998080432 participating ORBEN: 29 0.20284434978177843 participating ORBEN: 30 0.21227888670158257 participating ORBEN: 31 0.23517374670892324 participating ORBEN: 32 0.25068103760373134 participating ORBEN: 33 0.26758065799053415 participating ORBEN: 34 0.28032115661998697 participating ORBEN: 35 0.28057828218972419 participating ORBEN: 36 0.30761564338150760 participating ORBEN: 37 0.31127631427584607 participating ORBEN: 38 0.31639171638655605 participating ORBEN: 39 0.33928865228823313 participating ORBEN: 40 0.34983160395790580 participating ORBEN: 41 0.37364643265558029 participating ORBEN: 42 0.38332470574722738 participating ORBEN: 43 0.41335303080084057 participating ORBEN: 44 0.42829690607738824 participating ORBEN: 45 0.44307238244324298 participating ORBEN: 46 0.44810376879142116 participating ORBEN: 47 0.46962587370685788 participating ORBEN: 48 0.50900326483061631 participating ORBEN: 49 0.52839864576006557 participating ORBEN: 50 0.53134956873424466 participating ORBEN: 51 0.54932841388219944 participating ORBEN: 52 0.55359002952167857 participating ORBEN: 53 0.57952538543993470 participating ORBEN: 54 0.58374616825047143 participating ORBEN: 55 0.65603579416754965 participating ORBEN: 56 0.66564069807840565 participating ORBEN: 57 0.67766638427796644 participating ORBEN: 58 0.70012980308953066 participating ORBEN: 59 0.70157332148014762 participating ORBEN: 60 0.76901187913083213 participating ORBEN: 61 0.79861215533597119 participating ORBEN: 62 0.81156830371386679 participating ORBEN: 63 0.81891906157511396 participating ORBEN: 64 0.84774208731329193 participating ORBEN: 65 0.85388397602223465 participating ORBEN: 66 0.90077603757664448 participating ORBEN: 67 0.90618238740183010 participating ORBEN: 68 0.94124856331374018 participating ORBEN: 69 1.0206130919901717 participating ORBEN: 70 1.0409018420826963 participating ORBEN: 71 1.4208791493052244 participating ORBEN: 72 1.4525789587643336 participating ORBEN: 73 1.4745019386509179 participating ORBEN: 74 1.4997138595538133 participating ORBEN: 75 1.5317376449172402 participating ORBEN: 76 1.5339132765903296 participating ORBEN: 77 1.5363470852698413 participating ORBEN: 78 1.5586781807004741 participating ORBEN: 79 1.5929419922440387 participating ORBEN: 80 1.5963557049073880 participating ORBEN: 81 1.6118221004451232 participating ORBEN: 82 1.6397648301439278 participating ORBEN: 83 1.7135958398400448 participating ORBEN: 84 1.8831790896614475 participating ORBEN: 85 1.9309258614816827 participating ORBEN: 86 1.9721885123905480 participating ORBEN: 87 2.0230126997883962 participating ORBEN: 88 2.0927349356725449 participating ORBEN: 89 2.5746401379202681 participating ORBEN: 90 2.6006160417942961 participating ORBEN: 91 2.6234729728056405 participating ORBEN: 92 2.6423994121340177 participating ORBEN: 93 2.6499811059581893 participating ORBEN: 94 2.6690290448525111 participating ORBEN: 95 2.6875672172171603 participating ORBEN: 96 2.6917811679087280 participating ORBEN: 97 3.5789486631625471 participating ORBEN: 98 3.6076207767877819 participating ORBEN: 99 3.6650442029993737 participating ORBEN: 100 3.6729514999624371 participating ORBEN: 101 3.7187661443846869 participating ORBEN: 102 3.7435408001280308 participating ORBEN: 103 24.550283715747153 deleted ORBEN: 104 24.607282742540349 deleted ORBEN: 105 24.644490812219157 deleted ORBEN: 106 24.669085332156399 deleted ORBEN: 107 24.795447469686167 deleted ORBEN: 108 24.824300266883196 deleted GENERATING NEW INDICES: THE INDEX REDUCTION TABLE: | 1| 2| 3| 4| 5| 6| 7| 8| 9| 10| 11| 12| 13| 14| 15| 16| 17| 18| | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | | -1| -1| -1| -1| -1| -1| 1| 2| 3| 4| 5| 6| 7| 8| 9| 10| 11| 12| | 19| 20| 21| 22| 23| 24| 25| 26| 27| 28| 29| 30| 31| 32| 33| 34| 35| 36| | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | | 13| 14| 15| 16| 17| 18| 19| 20| 21| 22| 23| 24| 25| 26| 27| 28| 29| 30| | 37| 38| 39| 40| 41| 42| 43| 44| 45| 46| 47| 48| 49| 50| 51| 52| 53| 54| | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | | 31| 32| 33| 34| 35| 36| 37| 38| 39| 40| 41| 42| 43| 44| 45| 46| 47| 48| | 55| 56| 57| 58| 59| 60| 61| 62| 63| 64| 65| 66| 67| 68| 69| 70| 71| 72| | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | | 49| 50| 51| 52| 53| 54| 55| 56| 57| 58| 59| 60| 61| 62| 63| 64| 65| 66| | 73| 74| 75| 76| 77| 78| 79| 80| 81| 82| 83| 84| 85| 86| 87| 88| 89| 90| | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | | 67| 68| 69| 70| 71| 72| 73| 74| 75| 76| 77| 78| 79| 80| 81| 82| 83| 84| | 91| 92| 93| 94| 95| 96| 97| 98| 99|100|101|102|103|104|105|106|107|108| | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | V | | 85| 86| 87| 88| 89| 90| 91| 92| 93| 94| 95| 96| 0| 0| 0| 0| 0| 0| NEW DIMENSIONS NBAS = 96 NOCC = 16 NVIRT = 80 THE ABSOLUTE MAXIMUM NUMBER OF BIELECTRONIC INTEGRALS IS 10841496 10841496 WE READ THE INTEGRALS FROM FILE 53 OPENED UNIT 56 AS FILE OOOO1 OPENED UNIT 57 AS FILE OOOV1 OPENED UNIT 58 AS FILE OVOV1 OPENED UNIT 59 AS FILE OOVV1 OPENED UNIT 60 AS FILE OVVV1 OPENED UNIT 61 AS FILE VVVV1 OPENED UNIT 62 AS FILE OOOO2 OPENED UNIT 63 AS FILE OOOV2 OPENED UNIT 64 AS FILE OVOV2 OPENED UNIT 65 AS FILE OOVV2 OPENED UNIT 66 AS FILE OVVV2 OPENED UNIT 67 AS FILE VVVV2 OPENED UNIT 53 FOR UNFORMATTED READING WE FOUND A BUFFER LENGTH OF 4096 WE REACHED THE ONE-ELECTRON SECTION CLOSED UNIT 53 READ 10721762 INTEGRALS KEPT 5718852 INTEGRALS ( 53.3%) NUMBER OF INTEGRALS IN THE DIFFERENT CLASSES: TYPE N1 N2 (AABC) (ABCD) ------------------------------ OOOO 0 0 OOOV 0 0 OVOV 48492 667450 OOVV 0 0 OVVV 0 0 VVVV 0 0 ------------------------------ THE BIELECTRONIC INTEGRAL FILE WILL BE SPLIT IN TWO PARTS 715942 INTEGRALS WILL BE IN CORE 0 INTEGRALS REST ON DISK SEGMENT 7 : STARTING AT: 1 ENDING AT: 0 SEGMENT 2 : STARTING AT: 1 ENDING AT: 0 SEGMENT 3 : STARTING AT: 1 ENDING AT: 48492 SEGMENT 4 : STARTING AT: 48493 ENDING AT: 48492 SEGMENT 5 : STARTING AT: 48493 ENDING AT: 48492 SEGMENT 6 : STARTING AT: 48493 ENDING AT: 48492 SEGMENT 7 : STARTING AT: 48493 ENDING AT: 48492 SEGMENT 8 : STARTING AT: 48493 ENDING AT: 48492 SEGMENT 9 : STARTING AT: 48493 ENDING AT: 715942 SEGMENT 10 : STARTING AT: 715943 ENDING AT: 715942 SEGMENT 11 : STARTING AT: 715943 ENDING AT: 715942 CHECKING ORDER OF INTEGRALS IN SEGMENT 3 ; 48492 INTEGRALS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CHCK CPU 2.072 INTEGRALS HAVE TO BE SORTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SORT CPU 2.080 CHECKING ORDER OF INTEGRALS IN SEGMENT 9 ; 667450 INTEGRALS TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT CHCK CPU 2.220 INTEGRALS HAVE TO BE SORTED TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT SORT CPU 2.428 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT R2I CPU 2.432 ENERGIES AFTER ORBITAL FREEZING RECALCULATED ONE-ELECTRON ENERGY: -265.39768234392835 RECALCULATED TOTAL ENERGY -231.74991168638957 RECALCULATED ONE-ELECTRON ENERGY -265.39768234392835 RECALCULATED TWO-ELECTRON ENERGY 121.83483892347896 EFFECTIVE NUCLEAR REPULSION -88.187068265940155 READ TOTAL ENERGY -231.74991168000000 READ ONE-ELECTRON ENERGY -707.49342181999998 READ TWO-ELECTRON ENERGY 275.46254441999997 READ NUCLEAR ENERGY 200.28096572000001 DIFFERENCES TOTAL : -6.38956976217741612E-009 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT ETOT CPU 2.432 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PREP CPU 2.432 1 1 0 0 F 1 2 0 0 F 1 3 0 0 F 1 4 0 0 F 1 5 0 0 F 1 6 0 0 F 1 7 0 0 F 1 8 0 0 F 1 9 0 0 F 1 10 0 0 F 1 11 0 0 F 1 12 0 0 F 1 13 0 0 F 1 14 0 0 F 1 15 0 0 F 1 16 0 0 F 2 2 0 0 F 2 3 0 0 F 2 4 0 0 F 2 5 0 0 F 2 6 0 0 F 2 7 0 0 F 2 8 0 0 F 2 9 0 0 F 2 10 0 0 F 2 11 0 0 F 2 12 0 0 F 2 13 0 0 F 2 14 0 0 F 2 15 0 0 F 2 16 0 0 F 3 3 0 0 F 3 4 0 0 F 3 5 0 0 F 3 6 0 0 F 3 7 0 0 F 3 8 0 0 F 3 9 0 0 F 3 10 0 0 F 3 11 0 0 F 3 12 0 0 F 3 13 0 0 F 3 14 0 0 F 3 15 0 0 F 3 16 0 0 F 4 4 0 0 F 4 5 0 0 F 4 6 0 0 F 4 7 0 0 F 4 8 0 0 F 4 9 0 0 F 4 10 0 0 F 4 11 0 0 F 4 12 0 0 F 4 13 0 0 F 4 14 0 0 F 4 15 0 0 F 4 16 0 0 F 5 5 0 0 F 5 6 0 0 F 5 7 0 0 F 5 8 0 0 F 5 9 0 0 F 5 10 0 0 F 5 11 0 0 F 5 12 0 0 F 5 13 0 0 F 5 14 0 0 F 5 15 0 0 F 5 16 0 0 F 6 6 0 0 F 6 7 0 0 F 6 8 0 0 F 6 9 0 0 F 6 10 0 0 F 6 11 0 0 F 6 12 0 0 F 6 13 0 0 F 6 14 0 0 F 6 15 0 0 F 6 16 0 0 F 7 7 0 0 F 7 8 0 0 F 7 9 0 0 F 7 10 0 0 F 7 11 0 0 F 7 12 0 0 F 7 13 0 0 F 7 14 0 0 F 7 15 0 0 F 7 16 0 0 F 8 8 0 0 F 8 9 0 0 F 8 10 0 0 F 8 11 0 0 F 8 12 0 0 F 8 13 0 0 F 8 14 0 0 F 8 15 0 0 F 8 16 0 0 F 9 9 0 0 F 9 10 0 0 F 9 11 0 0 F 9 12 0 0 F 9 13 0 0 F 9 14 0 0 F 9 15 0 0 F 9 16 0 0 F 10 10 0 0 F 10 11 0 0 F 10 12 0 0 F 10 13 0 0 F 10 14 0 0 F 10 15 0 0 F 10 16 0 0 F 11 11 0 0 F 11 12 0 0 F 11 13 0 0 F 11 14 0 0 F 11 15 0 0 F 11 16 0 0 F 12 12 0 0 F 12 13 0 0 F 12 14 0 0 F 12 15 0 0 F 12 16 0 0 F 13 13 0 0 F 13 14 0 0 F 13 15 0 0 F 13 16 0 0 F 14 14 0 0 F 14 15 0 0 F 14 16 0 0 F 15 15 0 0 F 15 16 0 0 F 16 16 0 0 F FOUND 441921 PRIMARY DETERMINANTS FOR THE REFERENCE CELL GENERATED 2399361 SPIN DETERMINANTS THE DIMENSION OF THE HAMILTON MATRIX WILL BE 2399361 X 2399361 THE REFERENCE IS AT POSITION 1148481 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT MAKD CPU 3.196 THE DIAGONAL OF THE HAMILTON MATRIX IS READY, AS WELL AS THE INTERACTIONS WITH THE REFERENCE, DIMENSION IS 2399361 RECALCULATED MP2 - ENERGY -0.537970905897 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT DETG CPU 3.644 ---- MP2, again ... ---------- CORRELATION ENERGY: -0.537970905897 CONTRIBUTIONS II -> KK -0.029992164080 CONTRIBUTIONS II -> KL -0.197768641124 CONTRIBUTIONS IJ -> KK -0.008096002661 CONTRIBUTIONS IJ -> KL -0.302114098032 ---------------------- SUM -0.537970905897 MP2L - ENERGY : -0.537970905897 ============================================= TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT PERT CPU 3.688 Approximations to the CI/CEPA procedure diagonal approximation through 2X2 dressed CEPA --- ACPF --- ACPF --- ACPF --- max number of iterations: 80 convergency: 9.99999999999999955E-008 NDIM = 2399361 THE MP2 - VECTOR has been recalculated The MP2 correlation energy -0.53797090589741126 dressing, ITER= 0 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT IT 0 CPU 3.860 ITER: 0 ECORR: -0.577049516557 CHANGE: 0.58E+00 dressing, ITER= 1 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT IT 1 CPU 3.892 ITER: 1 ECORR: -0.576482948030 CHANGE: 0.57E-03 dressing, ITER= 2 ITER: 2 ECORR: -0.576491153186 CHANGE: 0.82E-05 dressing, ITER= 3 ITER: 3 ECORR: -0.576491034356 CHANGE: 0.12E-06 dressing, ITER= 4 ITER: 4 ECORR: -0.576491036077 CHANGE: 0.17E-08 CORRELATION ENERGY: -0.576491036077 CONTRIBUTIONS II -> KK -0.030433078383 CONTRIBUTIONS II -> KL -0.198231088486 CONTRIBUTIONS IJ -> KK -0.009230283862 CONTRIBUTIONS IJ -> KL -0.338596585346 ---------------------- SUM -0.576491036077 ACPF - ENERGY : -0.576491036077 (approximated) ======================================================= THE RESULT OF OUR EXERCISE AS normalized COEFFICIENTS: 19360 -14 15 17 -17 -0.015509916276 54520 -13 16 17 -17 0.015509916276 111766 -11 -12 -17 -52 0.013456837810 115120 -11 12 17 -17 -0.020219429742 1148481 0 0 0 0 0.901040306832 2245921 11 -12 17 -17 -0.020219429742 2252167 11 -11 -17 22 -0.011375185491 2252184 11 -11 -17 39 0.010963881637 2252197 11 -11 -17 52 -0.010549618848 2252286 11 -11 17 -52 -0.010549618848 2252299 11 -11 17 -39 0.010963881637 2252316 11 -11 17 -22 -0.011375185491 2252321 11 -11 17 -17 -0.022584867976 2254491 11 -11 52 -52 -0.010175002654 2255596 11 12 17 52 0.013456837810 2300047 12 -12 -17 22 -0.011375185491 2300064 12 -12 -17 39 0.010963881637 2300077 12 -12 -17 52 0.010549618848 2300166 12 -12 17 -52 0.010549618848 2300179 12 -12 17 -39 0.010963881637 2300196 12 -12 17 -22 -0.011375185491 2300201 12 -12 17 -17 -0.022584867976 2302371 12 -12 52 -52 -0.010175002654 2319321 13 -16 17 -17 0.015509916276 2338366 13 -13 -17 21 0.011335202965 2338517 13 -13 17 -21 0.011335202965 2338521 13 -13 17 -17 -0.017879692776 2338831 13 -13 21 -21 -0.012391489035 2360881 14 -15 17 -17 -0.015509916276 2367126 14 -14 -17 21 -0.011335202965 2367277 14 -14 17 -21 -0.011335202965 2367281 14 -14 17 -17 -0.017879692776 2367591 14 -14 21 -21 -0.012391489035 2386326 15 -15 -17 21 -0.011335202966 2386477 15 -15 17 -21 -0.011335202966 2386481 15 -15 17 -17 -0.017879692778 2386791 15 -15 21 -21 -0.012391489036 2395966 16 -16 -17 21 0.011335202967 2396117 16 -16 17 -21 0.011335202967 2396121 16 -16 17 -17 -0.017879692778 2396431 16 -16 21 -21 -0.012391489036 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT ACPF CPU 4.116 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT APPR CPU 4.116 TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT ALL CPU 4.116 TOTAL CPUTIME: 0 hrs 0 mins and 4.1163 secs Finished ICMP MOL; date: 12.07.14 time: 16:15:32