MPP nodes nproc leo 1 ga_uses_ma=false, calling ma_init with nominal heap. GA-space will be limited to 8.0 MW (determined by -G option) Primary working directories: /scratch/langner Secondary working directories: /scratch/langner CPU= ia64 1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:1500.000000:15 00.000000:1500.000000:1500.000000:1500.000000:1500.000 MHz MPP tuning parameters: Latency= 0 Microseconds, Broadcast speed= 0 MB/sec default implementation of scratch files=df ***,divinylbenzene sp scf gprint,basis,orbital basis=sto-3g set,charge=1 set,spin=1 geometry={nosym,angstrom; x1 c 1 cxx2 c 1 cxx3 2 60.000 c 1 cxx4 3 60.000 2 180.000 c 1 cxx2 4 60.000 3 180.000 c 1 cxx3 5 60.000 4 180.000 c 1 cxx4 6 60.000 5 180.000 c 2 cc8 3 ccc8 4 180.000 c 5 cc8 6 ccc8 7 180.000 h 7 hc10 2 hcc10 1 180.000 h 4 hc10 5 hcc10 1 180.000 h 3 hc12 2 hcc12 1 180.000 h 6 hc12 5 hcc12 1 180.000 c 8 cc14 2 ccc14 3 180.000 c 9 cc14 5 ccc14 6 180.000 h 8 hc16 2 hcc16 3 0.000 h 9 hc16 5 hcc16 6 0.000 h 15 hc18 9 hcc18 5 180.000 h 14 hc18 8 hcc18 2 180.000 h 15 hc20 9 hcc20 5 0.000 h 14 hc20 8 hcc20 2 0.000 } cxx2= 1.430000 cxx3= 1.403000 cxx4= 1.409000 cc8= 1.450000 ccc8= 120.000 hc10= 1.097000 hcc10= 120.000 hc12= 1.098720 hcc12= 120.000 cc14= 1.342300 ccc14= 120.000 hc16= 1.100000 hcc16= 120.000 hc18= 1.096600 hcc18= 109.471 hc20= 1.095900 hcc20= 126.000 uhf orbprint,9999 {matrop load,s print,s} Variables initialized (517), CPU time= 0.00 sec Commands initialized (293), CPU time= 0.02 sec, 436 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University College Cardiff Consultants Limited, 2004 Version 2006.1 linked 14 Jun 2007 10:29:35 ********************************************************************************************************************************** LABEL * divinylbenzene sp scf Linux-2.6.5-7.283-sn2/leo(ia64) 64 bit mpp version (ifort9.1/scs_i8) DATE: 24-Jun-07 TIME: 00:15:00 ********************************************************************************************************************************** Installed patches: acml acml_mv arch_ia64_2 bccd_save bench_nocheck2 bench_verybig blas0_cgemm bug1253 bug1292 bug1295 casvb_data citation cleanup_files cpp_lmax cube cube_delta_oprd dma_nuclear dmp2fix2 find_print fix1184 fix1187-9 fix1191 fix1234 fix1237b fix1239 fix1246 fix1249 fix1251 fix1255 fix1315 fix1326 fix1326a fix1327 fix1331 fix1348 fix1366 fix1369 fix1370 fix1371 fix1399 fix1408 fix766b fujitsu_fflush ga_version get_occsym getoptlong grep_makerc h2_example ia64tuning ibm_ldip ifort64 kallay_url2 latex2html lhf_hybrid mac_g95 makerc_mkl mcfrozen2 mcscf_hessian mkl9 mpiexec mpirunenv4 mppbench_nocheck mppx_fence mrcc_nofci nec_config optg_directives ppc64_parse sapt_bugfix2 sapt_icpks subcitrdm_format sysinfoa testjob_report tru64_1 tru64_parse2 uhf_conv xt3_gcc ********************************************************************************************************************************** Variable memory set to 200000000 words, buffer space 230000 words SETTING BASIS = STO-3G SETTING CHARGE = 1.00000000 SETTING SPIN = 1.00000000 SETTING CXX2 = 1.43000000 SETTING CXX3 = 1.40300000 SETTING CXX4 = 1.40900000 SETTING CC8 = 1.45000000 SETTING CCC8 = 120.00000000 SETTING HC10 = 1.09700000 SETTING HCC10 = 120.00000000 SETTING HC12 = 1.09872000 SETTING HCC12 = 120.00000000 SETTING CC14 = 1.34230000 SETTING CCC14 = 120.00000000 SETTING HC16 = 1.10000000 SETTING HCC16 = 120.00000000 SETTING HC18 = 1.09660000 SETTING HCC18 = 109.47100000 SETTING HC20 = 1.09590000 SETTING HCC20 = 126.00000000 Recomputing integrals since basis changed Using spherical harmonics Library entry C S STO-3G selected for orbital group 1 Library entry C P STO-3G selected for orbital group 1 Library entry H S STO-3G selected for orbital group 2 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Asymmetric top, Order of principal axis = 2 Rotational constants: 4.5175472 0.7291343 0.6278061 GHz Point group C1 ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 2.651107080 0.523546236 0.000000000 2 C 6.00 0.855682047 2.509406975 0.000000000 3 C 6.00 -1.752833324 2.004280785 0.000000000 4 C 6.00 -2.651107080 -0.523546236 0.000000000 5 C 6.00 -0.855682047 -2.509406975 0.000000000 6 C 6.00 1.752833324 -2.004280785 0.000000000 7 C 6.00 5.330164351 1.098711304 0.000000000 8 C 6.00 -5.330164351 -1.098711304 0.000000000 9 C 6.00 7.031308534 -0.782868479 0.000000000 10 C 6.00 -7.031308534 0.782868479 0.000000000 11 H 1.00 3.097427459 -3.582101290 0.000000000 12 H 1.00 -3.097427459 3.582101290 0.000000000 13 H 1.00 1.493258712 4.485370929 0.000000000 14 H 1.00 -1.493258712 -4.485370929 0.000000000 15 H 1.00 5.968483787 3.076977240 0.000000000 16 H 1.00 -5.968483787 -3.076977240 0.000000000 17 H 1.00 -8.943814497 -0.015027804 0.000000000 18 H 1.00 8.943814497 0.015027804 0.000000000 19 H 1.00 -6.604866389 2.809437980 0.000000000 20 H 1.00 6.604866389 -2.809437980 0.000000000 Bond lengths in Bohr (Angstrom) 1- 2 2.677161542 1- 6 2.682686189 1- 7 2.740102683 2- 3 2.656972884 2-13 2.076279738 (1.416692980) (1.419616498) (1.450000000) (1.406009602) (1.098720000) 3- 4 2.682686189 3-12 2.073029409 4- 5 2.677161542 4- 8 2.740102683 5- 6 2.656972884 (1.419616498) (1.097000000) (1.416692980) (1.450000000) (1.406009602) 5-14 2.076279738 6-11 2.073029409 7- 9 2.536579194 7-15 2.078698587 8-10 2.536579194 (1.098720000) (1.097000000) (1.342300000) (1.100000000) (1.342300000) 8-16 2.078698587 9-18 2.072273519 9-20 2.070950711 10-17 2.072273519 10-19 2.070950711 (1.100000000) (1.096600000) (1.095900000) (1.096600000) (1.095900000) Bond angles 1- 2- 3 121.15746356 1- 2-13 120.00000000 1- 6- 5 120.52228233 1- 6-11 120.00000000 1- 7- 9 120.00000000 1- 7-15 120.00000000 2- 1- 6 118.32025410 2- 1- 7 120.00000000 2- 3- 4 120.52228233 2- 3-12 119.47771767 3- 2-13 118.84253644 3- 4- 5 118.32025410 3- 4- 8 121.67974590 4- 3-12 120.00000000 4- 5- 6 121.15746356 4- 5-14 120.00000000 4- 8-10 120.00000000 4- 8-16 120.00000000 5- 4- 8 120.00000000 5- 6-11 119.47771767 6- 1- 7 121.67974590 6- 5-14 118.84253644 7- 9-18 109.47100000 7- 9-20 126.00000000 8-10-17 109.47100000 8-10-19 126.00000000 9- 7-15 120.00000000 10- 8-16 120.00000000 17-10-19 124.52900000 18- 9-20 124.52900000 BASIS DATA Nr Sym Nuc Type Exponents Contraction coefficients 1.1 A 1 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 2.1 A 1 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 3.1 A 1 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 4.1 A 1 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 5.1 A 1 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 6.1 A 2 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 7.1 A 2 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 8.1 A 2 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 9.1 A 2 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 10.1 A 2 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 11.1 A 3 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 12.1 A 3 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 13.1 A 3 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 14.1 A 3 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 15.1 A 3 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 16.1 A 4 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 17.1 A 4 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 18.1 A 4 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 19.1 A 4 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 20.1 A 4 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 21.1 A 5 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 22.1 A 5 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 23.1 A 5 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 24.1 A 5 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 25.1 A 5 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 26.1 A 6 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 27.1 A 6 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 28.1 A 6 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 29.1 A 6 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 30.1 A 6 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 31.1 A 7 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 32.1 A 7 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 33.1 A 7 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 34.1 A 7 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 35.1 A 7 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 36.1 A 8 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 37.1 A 8 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 38.1 A 8 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 39.1 A 8 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 40.1 A 8 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 41.1 A 9 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 42.1 A 9 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 43.1 A 9 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 44.1 A 9 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 45.1 A 9 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 46.1 A 10 1s 71.616837 0.154329 13.045096 0.535328 3.530512 0.444635 47.1 A 10 1s 2.941249 -0.099967 0.683483 0.399513 0.222290 0.700115 48.1 A 10 2px 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 49.1 A 10 2py 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 50.1 A 10 2pz 2.941249 0.155916 0.683483 0.607684 0.222290 0.391957 51.1 A 11 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 52.1 A 12 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 53.1 A 13 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 54.1 A 14 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 55.1 A 15 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 56.1 A 16 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 57.1 A 17 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 58.1 A 18 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 59.1 A 19 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 60.1 A 20 1s 3.425251 0.154329 0.623914 0.535328 0.168855 0.444635 NUCLEAR CHARGE: 70 NUMBER OF PRIMITIVE AOS: 180 NUMBER OF SYMMETRY AOS: 180 NUMBER OF CONTRACTIONS: 60 ( 60A ) NUMBER OF CORE ORBITALS: 10 ( 10A ) NUMBER OF VALENCE ORBITALS: 50 ( 50A ) NUCLEAR REPULSION ENERGY 452.43145287 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 Eigenvalues of metric 1 0.178E+00 0.185E+00 0.189E+00 0.214E+00 0.221E+00 0.244E+00 0.260E+00 0.281E+00 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 5.767 MB (compressed) written to integral file ( 42.5%) Node minimum: 5.767 MB, node maximum: 5.767 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1675365. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1675365 RECORD LENGTH: 524288 Memory used in sort: 2.23 MW SORT1 READ 1716680. AND WROTE 795052. INTEGRALS IN 3 RECORDS. CPU TIME: 0.12 SEC, REAL TIME: 0.16 SEC SORT2 READ 795052. AND WROTE 1675365. INTEGRALS IN 22 RECORDS. CPU TIME: 0.15 SEC, REAL TIME: 0.25 SEC Node minimum: 1675365. Node maximum: 1675365. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 5.38 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 2.56 2.44 REAL TIME * 3.87 SEC DISK USED * 20.44 MB ********************************************************************************************************************************** 1PROGRAM * UHF-SCF Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 35+ 34- CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.38E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: 0.00 (ALPHA) 0.00 (BETA) Orbital guess generated from atomic densities. Occupancy: 35 Molecular orbital dump at record 2200.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -379.49251495 1128.181945 0.000000 0.000000 0.000000 0 2 0.129D-01 0.000D+00 -379.55730513 1134.512081 0.000000 0.000000 0.000000 0 3 0.241D-02 0.000D+00 -379.56472091 1133.839615 0.000000 0.000000 0.000000 0 4 0.126D-02 0.785D-03 -379.56906635 1133.953069 0.000000 0.000000 0.000000 1 5 0.737D-03 0.599D-03 -379.57230359 1133.784666 0.000000 0.000000 0.000000 2 6 0.199D-02 0.564D-03 -379.57953219 1133.559846 0.000000 0.000000 0.000000 3 7 0.328D-02 0.409D-03 -379.58434082 1133.253458 0.000000 0.000000 0.000000 4 8 0.574D-03 0.148D-03 -379.58452607 1133.227134 0.000000 0.000000 0.000000 5 9 0.412D-03 0.678D-04 -379.58458428 1133.201782 0.000000 0.000000 0.000000 6 10 0.653D-04 0.227D-04 -379.58458787 1133.209183 0.000000 0.000000 0.000000 7 11 0.371D-04 0.126D-04 -379.58458945 1133.209557 0.000000 0.000000 0.000000 8 12 0.365D-04 0.774D-05 -379.58459046 1133.206912 0.000000 0.000000 0.000000 9 13 0.187D-04 0.734D-05 -379.58459072 1133.208503 0.000000 0.000000 0.000000 9 14 0.736D-05 0.717D-05 -379.58459101 1133.208202 0.000000 0.000000 0.000000 9 15 0.139D-04 0.000D+00 -379.58459159 1133.208069 0.000000 0.000000 0.000000 0 Final alpha occupancy: 35 Final beta occupancy: 34 !UHF STATE 1.1 ENERGY -379.584591585836 Nuclear energy 452.43145287 One-electron energy -1398.62007873 Two-electron energy 566.60403427 Virial quotient -1.01011712 !UHF STATE 1.1 DIPOLE MOMENT 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 ELECTRON ORBITALS FOR POSITIVE SPIN =================================== Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz 3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 2px 4 2py 4 2pz 5 1s 5 1s 5 2px 5 2py 5 2pz 6 1s 6 1s 6 2px 6 2py 6 2pz 7 1s 7 1s 7 2px 7 2py 7 2pz 8 1s 8 1s 8 2px 8 2py 8 2pz 9 1s 9 1s 9 2px 9 2py 9 2pz 10 1s 10 1s 10 2px 10 2py 10 2pz 11 1s 12 1s 13 1s 14 1s 15 1s 16 1s 17 1s 18 1s 19 1s 20 1s 1.1 + -11.3002 -43.7565 0.701451 0.026096 -0.000595 -0.000074 0.000000 0.001790 -0.005094 -0.002101 0.002417 0.000000 -0.001920 0.005065 -0.001011 -0.003035 0.000000 -0.701451 -0.026096 -0.000595 -0.000074 0.000000 -0.001790 0.005094 -0.002101 0.002417 0.000000 0.001920 -0.005065 -0.001011 -0.003035 0.000000 -0.000108 -0.004596 0.002979 0.000676 0.000000 0.000108 0.004596 0.002979 0.000676 0.000000 -0.000284 0.000142 0.000030 0.000044 0.000000 0.000284 -0.000142 0.000030 0.000044 0.000000 0.000101 -0.000101 0.000100 -0.000100 0.000052 -0.000052 0.000077 -0.000077 0.000070 -0.000070 2.1 + -11.3001 -43.7565 0.701488 0.025981 -0.000362 -0.000024 0.000000 0.001124 -0.004811 -0.002162 0.002430 0.000000 0.001189 -0.004773 0.001071 0.003053 0.000000 0.701488 0.025981 0.000362 0.000024 0.000000 0.001124 -0.004811 0.002162 -0.002430 0.000000 0.001189 -0.004773 -0.001071 -0.003053 0.000000 -0.000140 -0.004658 0.003023 0.000686 0.000000 -0.000140 -0.004658 -0.003023 -0.000686 0.000000 -0.000278 0.000143 0.000027 0.000045 0.000000 -0.000278 0.000143 -0.000027 -0.000045 0.000000 0.000003 0.000003 -0.000003 -0.000003 0.000056 0.000056 -0.000076 -0.000076 -0.000062 -0.000062 3.1 + -11.2613 -42.9172 0.001307 0.005030 -0.001076 -0.002952 0.000000 0.013533 -0.004582 0.002986 0.000656 0.000000 0.701495 0.025219 0.000577 -0.000849 0.000000 -0.001307 -0.005030 -0.001076 -0.002952 0.000000 -0.013533 0.004582 0.002986 0.000656 0.000000 -0.701495 -0.025219 0.000577 -0.000849 0.000000 0.000202 -0.000221 0.000073 0.000018 0.000000 -0.000202 0.000221 0.000073 0.000018 0.000000 0.000572 0.000134 -0.000146 -0.000068 0.000000 -0.000572 -0.000134 -0.000146 -0.000068 0.000000 0.004625 -0.004625 0.000030 -0.000030 0.000034 -0.000034 -0.000039 0.000039 0.000161 -0.000161 4.1 + -11.2612 -42.9172 -0.000551 -0.004786 0.001130 0.002972 0.000000 0.007331 -0.004491 0.003108 0.000701 0.000000 0.701629 0.025123 0.000424 -0.000610 0.000000 -0.000551 -0.004786 -0.001130 -0.002972 0.000000 0.007331 -0.004491 -0.003108 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-0.118170 0.118170 59.1 0 0.8967 -15.7652 -0.004540 0.032595 -0.073731 0.668152 0.000000 0.007887 -0.060143 -0.493015 0.238664 0.000000 -0.005771 0.042117 -0.342381 -0.447689 0.000000 -0.004540 0.032595 0.073731 -0.668152 0.000000 0.007887 -0.060143 0.493015 -0.238664 0.000000 -0.005771 0.042117 0.342381 0.447689 0.000000 -0.035575 0.281472 0.338148 -0.476632 0.000000 -0.035575 0.281472 -0.338148 0.476632 0.000000 0.046789 -0.375952 0.249839 -0.404830 0.000000 0.046789 -0.375952 -0.249839 0.404830 0.000000 0.084944 0.084944 -0.023837 -0.023837 0.142490 0.142490 0.053377 0.053377 -0.125538 -0.125538 60.1 0 0.9116 -15.9724 0.024558 -0.190453 0.657229 0.166905 0.000000 -0.042676 0.318760 -0.214323 -0.529248 0.000000 0.043255 -0.325587 -0.398777 0.446063 0.000000 -0.024558 0.190453 0.657229 0.166905 0.000000 0.042676 -0.318760 -0.214323 -0.529248 0.000000 -0.043255 0.325587 -0.398777 0.446063 0.000000 0.014792 -0.095840 0.455007 0.066539 0.000000 -0.014792 0.095840 0.455007 0.066539 0.000000 0.007279 -0.066247 -0.074498 -0.313554 0.000000 -0.007279 0.066247 -0.074498 -0.313554 0.000000 0.307620 -0.307620 0.269591 -0.269591 -0.106518 0.106518 -0.130394 0.130394 0.234550 -0.234550 ELECTRON ORBITALS FOR NEGATIVE SPIN =================================== Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz 3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 2px 4 2py 4 2pz 5 1s 5 1s 5 2px 5 2py 5 2pz 6 1s 6 1s 6 2px 6 2py 6 2pz 7 1s 7 1s 7 2px 7 2py 7 2pz 8 1s 8 1s 8 2px 8 2py 8 2pz 9 1s 9 1s 9 2px 9 2py 9 2pz 10 1s 10 1s 10 2px 10 2py 10 2pz 11 1s 12 1s 13 1s 14 1s 15 1s 16 1s 17 1s 18 1s 19 1s 20 1s 1.1 - -11.2893 -43.7468 0.701726 0.024875 -0.000561 -0.000072 0.000000 0.001161 -0.004925 -0.001977 0.002292 0.000000 -0.000993 0.004909 -0.000947 -0.002874 0.000000 -0.701726 -0.024875 -0.000561 -0.000072 0.000000 -0.001161 0.004925 -0.001977 0.002292 0.000000 0.000993 -0.004909 -0.000947 -0.002874 0.000000 0.000552 -0.004319 0.002803 0.000637 0.000000 -0.000552 0.004319 0.002803 0.000637 0.000000 -0.000136 0.000145 0.000033 0.000043 0.000000 0.000136 -0.000145 0.000033 0.000043 0.000000 0.000110 -0.000110 0.000106 -0.000106 0.000041 -0.000041 0.000075 -0.000075 0.000070 -0.000070 2.1 - -11.2892 -43.7468 0.701756 0.024781 -0.000341 -0.000024 0.000000 0.000501 -0.004619 -0.002061 0.002307 0.000000 0.000296 -0.004598 0.001024 0.002903 0.000000 0.701756 0.024781 0.000341 0.000024 0.000000 0.000501 -0.004619 0.002061 -0.002307 0.000000 0.000296 -0.004598 -0.001024 -0.002903 0.000000 0.000482 -0.004382 0.002846 0.000647 0.000000 0.000482 -0.004382 -0.002846 -0.000647 0.000000 -0.000141 0.000144 0.000030 0.000044 0.000000 -0.000141 0.000144 -0.000030 -0.000044 0.000000 0.000014 0.000014 0.000006 0.000006 0.000046 0.000046 -0.000075 -0.000075 -0.000062 -0.000062 3.1 - -11.2614 -42.9173 0.000379 0.004940 -0.001045 -0.002988 0.000000 0.024109 -0.004155 0.002963 0.000639 0.000000 0.701231 0.025079 0.000540 -0.000841 0.000000 -0.000379 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0.000161 5.1 - -11.2556 -42.7482 -0.000589 -0.005319 0.002203 -0.002163 0.000000 0.701177 0.025586 -0.000433 -0.001044 0.000000 -0.023593 -0.005928 -0.003066 -0.000460 0.000000 0.000589 0.005319 0.002203 -0.002163 0.000000 -0.701177 -0.025586 -0.000433 -0.001044 0.000000 0.023593 0.005928 -0.003066 -0.000460 0.000000 -0.000699 0.000190 -0.000039 -0.000085 0.000000 0.000699 -0.000190 -0.000039 -0.000085 0.000000 -0.000032 -0.000067 0.000039 -0.000015 0.000000 0.000032 0.000067 0.000039 -0.000015 0.000000 -0.000274 0.000274 -0.004617 0.004617 -0.000040 0.000040 -0.000001 0.000001 -0.000017 0.000017 6.1 - -11.2556 -42.7480 0.000130 -0.004656 0.002180 -0.002408 0.000000 0.701457 0.025380 -0.000317 -0.000735 0.000000 -0.015312 -0.005306 -0.003181 -0.000490 0.000000 0.000130 -0.004656 -0.002180 0.002408 0.000000 0.701457 0.025380 0.000317 0.000735 0.000000 -0.015312 -0.005306 0.003181 0.000490 0.000000 -0.001202 0.000056 0.000032 -0.000030 0.000000 -0.001202 0.000056 -0.000032 0.000030 0.000000 -0.000092 -0.000065 0.000061 -0.000005 0.000000 -0.000092 -0.000065 -0.000061 0.000005 0.000000 0.000096 0.000096 -0.004704 -0.004704 -0.000042 -0.000042 -0.000008 -0.000008 -0.000013 -0.000013 7.1 - -11.2387 -41.3752 0.000161 -0.004793 -0.003162 -0.000569 0.000000 0.001259 0.000121 0.000017 0.000021 0.000000 0.000730 0.000134 -0.000055 -0.000011 0.000000 0.000161 -0.004793 0.003162 0.000569 0.000000 0.001259 0.000121 -0.000017 -0.000021 0.000000 0.000730 0.000134 0.000055 0.000011 0.000000 0.701402 0.026415 0.000174 -0.001221 0.000000 0.701402 0.026415 -0.000174 0.001221 0.000000 0.005301 -0.005519 0.002367 -0.002468 0.000000 0.005301 -0.005519 -0.002367 0.002468 0.000000 -0.000095 -0.000095 -0.000075 -0.000075 -0.004808 -0.004808 -0.000057 -0.000057 0.000083 0.000083 8.1 - -11.2387 -41.3752 0.000081 -0.004801 -0.003184 -0.000574 0.000000 0.000707 0.000209 -0.000042 -0.000048 0.000000 -0.000321 -0.000239 -0.000036 0.000047 0.000000 -0.000081 0.004801 -0.003184 -0.000574 0.000000 -0.000707 -0.000209 -0.000042 -0.000048 0.000000 0.000321 0.000239 -0.000036 0.000047 0.000000 0.701402 0.026423 0.000167 -0.001222 0.000000 -0.701402 -0.026423 0.000167 -0.001222 0.000000 0.005297 -0.005519 0.002366 -0.002468 0.000000 -0.005297 0.005519 0.002366 -0.002468 0.000000 -0.000082 0.000082 -0.000061 0.000061 -0.004808 0.004808 0.000057 -0.000057 -0.000083 0.000083 9.1 - -11.1988 -39.4713 0.000175 0.000229 0.000023 0.000125 0.000000 0.000108 -0.000130 -0.000014 0.000041 0.000000 0.000374 -0.000052 0.000178 0.000011 0.000000 0.000175 0.000229 -0.000023 -0.000125 0.000000 0.000108 -0.000130 0.000014 -0.000041 0.000000 0.000374 -0.000052 -0.000178 -0.000011 0.000000 -0.004841 -0.005584 -0.002060 0.002389 0.000000 -0.004841 -0.005584 0.002060 -0.002389 0.000000 0.701897 0.024152 -0.000858 0.001427 0.000000 0.701897 0.024152 0.000858 -0.001427 0.000000 0.000065 0.000065 -0.000006 -0.000006 0.000159 0.000159 -0.004516 -0.004516 -0.004333 -0.004333 10.1 - -11.1988 -39.4713 0.000169 0.000227 0.000026 0.000125 0.000000 0.000022 -0.000021 -0.000093 0.000019 0.000000 -0.000351 0.000043 -0.000185 -0.000016 0.000000 -0.000169 -0.000227 0.000026 0.000125 0.000000 -0.000022 0.000021 -0.000093 0.000019 0.000000 0.000351 -0.000043 -0.000185 -0.000016 0.000000 -0.004837 -0.005584 -0.002060 0.002390 0.000000 0.004837 0.005584 -0.002060 0.002390 0.000000 0.701897 0.024152 -0.000858 0.001427 0.000000 -0.701897 -0.024152 -0.000858 0.001427 0.000000 0.000064 -0.000064 -0.000006 0.000006 0.000159 -0.000159 0.004516 -0.004516 0.004332 -0.004332 11.1 - -1.3106 -19.5675 -0.106763 0.266845 -0.036667 -0.008572 0.000000 -0.095346 0.245605 -0.013498 -0.059346 0.000000 -0.095670 0.245875 0.033351 -0.050291 0.000000 -0.106763 0.266845 0.036667 0.008572 0.000000 -0.095346 0.245605 0.013498 0.059346 0.000000 -0.095670 0.245875 -0.033351 0.050291 0.000000 -0.054381 0.145401 -0.034222 -0.019882 0.000000 -0.054381 0.145401 0.034222 0.019882 0.000000 -0.022516 0.051871 -0.020001 0.015748 0.000000 -0.022516 0.051871 0.020001 -0.015748 0.000000 0.039983 0.039983 0.037878 0.037878 0.021983 0.021983 0.008347 0.008347 0.012183 0.012183 12.1 - -1.2380 -18.3996 -0.109668 0.284002 0.040732 0.000590 0.000000 -0.036950 0.098366 0.061242 -0.031368 0.000000 0.046236 -0.123230 0.044857 0.052541 0.000000 0.109668 -0.284002 0.040732 0.000590 0.000000 0.036950 -0.098366 0.061242 -0.031368 0.000000 -0.046236 0.123230 0.044857 0.052541 0.000000 -0.117376 0.319014 -0.031983 -0.045021 0.000000 0.117376 -0.319014 -0.031983 -0.045021 0.000000 -0.061684 0.146616 -0.047581 0.043461 0.000000 0.061684 -0.146616 -0.047581 0.043461 0.000000 0.029817 -0.029817 0.021900 -0.021900 0.055996 -0.055996 -0.028934 0.028934 -0.034897 0.034897 13.1 - -1.1757 -17.5538 -0.015469 0.041915 0.125954 0.014831 0.000000 0.054596 -0.146910 0.047305 0.021520 0.000000 0.047305 -0.126480 -0.061690 -0.001175 0.000000 -0.015469 0.041915 -0.125954 -0.014831 0.000000 0.054596 -0.146910 -0.047305 -0.021520 0.000000 0.047305 -0.126480 0.061690 0.001175 0.000000 -0.131085 0.362681 0.025349 -0.055874 0.000000 -0.131085 0.362681 -0.025349 0.055874 0.000000 -0.090188 0.220929 -0.056910 0.062976 0.000000 -0.090188 0.220929 0.056910 -0.062976 0.000000 -0.018011 -0.018011 -0.025650 -0.025650 0.073233 0.073233 0.052407 0.052407 0.053163 0.053163 14.1 - -1.1665 -18.7124 -0.010863 0.029012 -0.027231 0.130807 0.000000 -0.131306 0.360571 -0.060551 -0.014427 0.000000 -0.121336 0.332401 0.070537 0.022167 0.000000 0.010863 -0.029012 -0.027231 0.130807 0.000000 0.131306 -0.360571 -0.060551 -0.014427 0.000000 0.121336 -0.332401 0.070537 0.022167 0.000000 -0.003484 0.010329 -0.012724 0.018825 0.000000 0.003484 -0.010329 -0.012724 0.018825 0.000000 0.007588 -0.018562 0.006129 0.002040 0.000000 -0.007588 0.018562 0.006129 0.002040 0.000000 -0.082223 0.082223 0.085230 -0.085230 0.008573 -0.008573 0.003238 -0.003238 0.009579 -0.009579 15.1 - -1.0881 -17.7238 0.091294 -0.253961 0.093983 0.021291 0.000000 0.049380 -0.140231 -0.095637 0.042390 0.000000 -0.069819 0.198198 -0.048795 -0.066776 0.000000 -0.091294 0.253961 0.093983 0.021291 0.000000 -0.049380 0.140231 -0.095637 0.042390 0.000000 0.069819 -0.198198 -0.048795 -0.066776 0.000000 -0.076569 0.217879 0.122299 -0.048342 0.000000 0.076569 -0.217879 0.122299 -0.048342 0.000000 -0.096410 0.247877 -0.033116 0.061359 0.000000 0.096410 -0.247877 -0.033116 0.061359 0.000000 -0.049535 0.049535 -0.036845 0.036845 0.056097 -0.056097 -0.077087 0.077087 -0.063050 0.063050 16.1 - -0.9988 -17.4565 -0.054527 0.158655 0.020824 0.188162 0.000000 -0.043420 0.128761 0.172615 -0.023080 0.000000 0.096964 -0.285808 0.041313 -0.040181 0.000000 -0.054527 0.158655 -0.020824 -0.188162 0.000000 -0.043420 0.128761 -0.172615 0.023080 0.000000 0.096964 -0.285808 -0.041313 0.040181 0.000000 -0.025577 0.080959 -0.114429 0.091049 0.000000 -0.025577 0.080959 0.114429 -0.091049 0.000000 0.067036 -0.183161 0.006712 0.008811 0.000000 0.067036 -0.183161 -0.006712 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0.000000 -0.024277 0.142576 -0.292778 -0.262241 0.000000 0.091043 0.091043 0.323060 0.323060 0.292396 0.292396 -0.395391 -0.395391 0.177998 0.177998 53.1 0 0.6551 -14.5710 -0.001556 0.004756 0.040806 0.141033 0.000000 -0.006420 0.033615 0.190871 0.513579 0.000000 0.012057 -0.070906 0.422232 -0.482812 0.000000 -0.001556 0.004756 -0.040806 -0.141033 0.000000 -0.006420 0.033615 -0.190871 -0.513579 0.000000 0.012057 -0.070906 -0.422232 0.482812 0.000000 0.050348 -0.349737 -0.153211 0.084822 0.000000 0.050348 -0.349737 0.153211 -0.084822 0.000000 -0.061564 0.410172 -0.117541 0.107631 0.000000 -0.061564 0.410172 0.117541 -0.107631 0.000000 0.572414 0.572414 -0.468759 -0.468759 0.139143 0.139143 -0.111561 -0.111561 -0.193470 -0.193470 54.1 0 0.6890 -15.8241 0.074428 -0.520352 -0.061578 -0.309240 0.000000 0.026050 -0.176943 0.719593 -0.219481 0.000000 -0.085602 0.600617 0.325685 0.352534 0.000000 -0.074428 0.520352 -0.061578 -0.309240 0.000000 -0.026050 0.176943 0.719593 -0.219481 0.000000 0.085602 -0.600617 0.325685 0.352534 0.000000 -0.058613 0.410962 -0.097354 0.047815 0.000000 0.058613 -0.410962 -0.097354 0.047815 0.000000 -0.002506 0.024942 0.073859 -0.206001 0.000000 0.002506 -0.024942 0.073859 -0.206001 0.000000 0.313293 -0.313293 0.070225 -0.070225 -0.194526 0.194526 -0.003159 0.003159 0.215053 -0.215053 55.1 0 0.7365 -15.4013 -0.021831 0.146291 0.240251 0.222634 0.000000 -0.025696 0.185214 -0.519714 -0.156891 0.000000 0.036900 -0.255594 -0.408668 -0.210468 0.000000 -0.021831 0.146291 -0.240251 -0.222634 0.000000 -0.025696 0.185214 0.519714 0.156891 0.000000 0.036900 -0.255594 0.408668 0.210468 0.000000 0.066336 -0.485265 -0.005718 0.571711 0.000000 0.066336 -0.485265 0.005718 -0.571711 0.000000 -0.061119 0.442352 -0.493836 0.160253 0.000000 -0.061119 0.442352 0.493836 -0.160253 0.000000 0.024426 0.024426 0.162043 0.162043 -0.224272 -0.224272 0.137992 0.137992 -0.152535 -0.152535 56.1 0 0.7512 -14.0389 -0.083281 0.590263 -0.020494 -0.266085 0.000000 0.001636 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0.000000 -0.212665 -0.212665 -0.086160 -0.086160 0.297870 0.297870 -0.316489 -0.316489 0.399298 0.399298 58.1 0 0.8361 -14.9374 0.016981 -0.123149 0.224188 -0.393928 0.000000 -0.047615 0.353830 0.067812 -0.230848 0.000000 -0.008742 0.069977 -0.247381 -0.032335 0.000000 -0.016981 0.123149 0.224188 -0.393928 0.000000 0.047615 -0.353830 0.067812 -0.230848 0.000000 0.008742 -0.069977 -0.247381 -0.032335 0.000000 0.070945 -0.551266 -0.402127 0.612311 0.000000 -0.070945 0.551266 -0.402127 0.612311 0.000000 -0.081549 0.610138 -0.375040 0.570041 0.000000 0.081549 -0.610138 -0.375040 0.570041 0.000000 0.086231 -0.086231 0.008276 -0.008276 -0.126318 0.126318 0.100619 -0.100619 -0.105876 0.105876 59.1 0 0.9023 -15.7218 -0.005282 0.036740 -0.064120 0.670842 0.000000 0.008745 -0.067113 -0.483568 0.231555 0.000000 -0.006774 0.050170 -0.334833 -0.443135 0.000000 -0.005282 0.036740 0.064120 -0.670842 0.000000 0.008745 -0.067113 0.483568 -0.231555 0.000000 -0.006774 0.050170 0.334833 0.443135 0.000000 -0.035142 0.285492 0.349170 -0.466005 0.000000 -0.035142 0.285492 -0.349170 0.466005 0.000000 0.051331 -0.398402 0.245074 -0.424556 0.000000 0.051331 -0.398402 -0.245074 0.424556 0.000000 0.083415 0.083415 -0.019081 -0.019081 0.133654 0.133654 0.070787 0.070787 -0.126454 -0.126454 60.1 0 0.9158 -15.9656 0.027051 -0.207109 0.656865 0.177416 0.000000 -0.042111 0.315872 -0.210350 -0.525430 0.000000 0.044235 -0.333366 -0.389520 0.451422 0.000000 -0.027051 0.207109 0.656865 0.177416 0.000000 0.042111 -0.315872 -0.210350 -0.525430 0.000000 -0.044235 0.333366 -0.389520 0.451422 0.000000 0.011590 -0.074292 0.450862 0.048751 0.000000 -0.011590 0.074292 0.450862 0.048751 0.000000 0.010058 -0.084660 -0.067505 -0.332922 0.000000 -0.010058 0.084660 -0.067505 -0.332922 0.000000 0.302883 -0.302883 0.266699 -0.266699 -0.102922 0.102922 -0.136282 0.136282 0.235912 -0.235912 NATURAL SPIN ORBITALS ===================== Orb Occ Energy Coefficients 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz 3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 2px 4 2py 4 2pz 5 1s 5 1s 5 2px 5 2py 5 2pz 6 1s 6 1s 6 2px 6 2py 6 2pz 7 1s 7 1s 7 2px 7 2py 7 2pz 8 1s 8 1s 8 2px 8 2py 8 2pz 9 1s 9 1s 9 2px 9 2py 9 2pz 10 1s 10 1s 10 2px 10 2py 10 2pz 11 1s 12 1s 13 1s 14 1s 15 1s 16 1s 17 1s 18 1s 19 1s 20 1s 1.1 2 -0.5866 0.000000 0.000000 0.000000 0.000000 0.147528 0.000000 0.000000 0.000000 0.000000 -0.230244 0.000000 0.000000 0.000000 0.000000 -0.205312 0.000000 0.000000 0.000000 0.000000 0.147528 0.000000 0.000000 0.000000 0.000000 -0.230244 0.000000 0.000000 0.000000 0.000000 -0.205312 0.000000 0.000000 0.000000 0.000000 0.622050 0.000000 0.000000 0.000000 0.000000 0.622050 0.000000 0.000000 0.000000 0.000000 -0.124219 0.000000 0.000000 0.000000 0.000000 -0.124219 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2.1 2 -0.4151 0.000000 0.000000 0.000000 0.000000 0.069687 0.000000 0.000000 0.000000 0.000000 -0.016032 0.000000 0.000000 0.000000 0.000000 -0.016217 0.000000 0.000000 0.000000 0.000000 -0.069687 0.000000 0.000000 0.000000 0.000000 0.016032 0.000000 0.000000 0.000000 0.000000 0.016217 0.000000 0.000000 0.000000 0.000000 0.709701 0.000000 0.000000 0.000000 0.000000 -0.709701 0.000000 0.000000 0.000000 0.000000 -0.148108 0.000000 0.000000 0.000000 0.000000 0.148108 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3.1 2 -0.1950 0.000000 0.000000 0.000000 0.000000 -0.218142 0.000000 0.000000 0.000000 0.000000 0.466109 0.000000 0.000000 0.000000 0.000000 0.356212 0.000000 0.000000 0.000000 0.000000 -0.218142 0.000000 0.000000 0.000000 0.000000 0.466109 0.000000 0.000000 0.000000 0.000000 0.356212 0.000000 0.000000 0.000000 0.000000 0.364755 0.000000 0.000000 0.000000 0.000000 0.364755 0.000000 0.000000 0.000000 0.000000 -0.060293 0.000000 0.000000 0.000000 0.000000 -0.060293 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4.1 2 -0.0599 0.007179 -0.046165 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0.000819 NATURAL CHARGE ORBITALS ======================= Orb Occ Energy Coefficients 1 1s 1 1s 1 2px 1 2py 1 2pz 2 1s 2 1s 2 2px 2 2py 2 2pz 3 1s 3 1s 3 2px 3 2py 3 2pz 4 1s 4 1s 4 2px 4 2py 4 2pz 5 1s 5 1s 5 2px 5 2py 5 2pz 6 1s 6 1s 6 2px 6 2py 6 2pz 7 1s 7 1s 7 2px 7 2py 7 2pz 8 1s 8 1s 8 2px 8 2py 8 2pz 9 1s 9 1s 9 2px 9 2py 9 2pz 10 1s 10 1s 10 2px 10 2py 10 2pz 11 1s 12 1s 13 1s 14 1s 15 1s 16 1s 17 1s 18 1s 19 1s 20 1s 1.1 2.00000 -11.288166 0.704615 0.015244 0.001547 0.001252 0.000000 -0.021968 -0.008542 -0.006479 0.003441 0.000000 0.002721 -0.006007 0.003890 0.007835 0.000000 0.704615 0.015244 -0.001547 -0.001252 0.000000 -0.021968 -0.008542 0.006479 -0.003441 0.000000 0.002721 -0.006007 -0.003890 -0.007835 0.000000 -0.010000 -0.005467 0.004493 0.001144 0.000000 -0.010000 -0.005467 -0.004493 -0.001144 0.000000 -0.003230 0.000306 -0.000098 0.000321 0.000000 -0.003230 0.000306 0.000098 -0.000321 0.000000 0.000803 0.000803 -0.001646 -0.001646 0.000456 0.000456 -0.000077 -0.000077 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0.001897 -0.127806 -0.127806 60.1 0.00000 0.071145 0.000000 0.000000 0.000000 0.000000 -0.091576 0.000000 0.000000 0.000000 0.000000 -0.521140 0.000000 0.000000 0.000000 0.000000 0.604366 0.000000 0.000000 0.000000 0.000000 -0.091576 0.000000 0.000000 0.000000 0.000000 -0.521140 0.000000 0.000000 0.000000 0.000000 0.604366 0.000000 0.000000 0.000000 0.000000 0.039809 0.000000 0.000000 0.000000 0.000000 0.039809 0.000000 0.000000 0.000000 0.000000 -0.011694 0.000000 0.000000 0.000000 0.000000 -0.011694 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 EXPECTATION VALUE OF S**2: 1.32673771 Natural orbitals saved to record 2200.2 (Orbital set 3) Orbital spaces for UNO-CAS (Min. occupation: 0.020 Max. occupation: 1.980): Closed: 32 Active: 5 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 5.38 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 2 3 0.64 700 1000 2200 GEOM BASIS UHF PROGRAMS * TOTAL UHF INT CPU TIMES * 3.65 1.09 2.44 REAL TIME * 5.14 SEC DISK USED * 21.43 MB ********************************************************************************************************************************** PROGRAM * MATROP Overlap matrix loaded to S MATRIX S SYMMETRY BLOCK 1.1 1.00000000 0.24836240 0.00000000 0.00000000 0.00000000 0.00000063 0.03603334 0.04008405 -0.04433565 0.00000000 0.00000000 0.00157513 0.00349629 -0.00117556 0.00000000 0.00000000 0.00031305 0.00083516 0.00016493 0.00000000 0.00000000 0.00160580 0.00283837 0.00245485 0.00000000 0.00000060 0.03577997 0.01987447 0.05592865 0.00000000 0.00000035 0.03323705 -0.05398710 -0.01159046 0.00000000 0.00000000 0.00000012 0.00000049 0.00000010 0.00000000 0.00000000 0.00182513 -0.00403092 0.00120224 0.00000000 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********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 5.38 500 610 700 900 950 970 1000 1100 1400 1410 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS S T V 1200 1210 1080 1600 129 960 1650 1300 1700 H0 H01 AOSYM SMH P2S ABASIS MOLCAS ERIS OPER 2 3 0.64 700 1000 2200 GEOM BASIS UHF PROGRAMS * TOTAL MATROP UHF INT CPU TIMES * 3.66 0.00 1.09 2.44 REAL TIME * 5.17 SEC DISK USED * 21.43 MB ********************************************************************************************************************************** UHF-SCF -379.58459159 ********************************************************************************************************************************** Variable memory released