Running MOLPRO quantum chemistry package

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***,N2
r=1.12012918 ang
geometry={N1;
          N2,N1,r}
basis=cc-pVDZ
HF                                                                              !closed-shell scf
orbprint,1


*** PROGRAM SYSTEM MOLPRO *** Copyright, University of Birmingham, 1997 Version 2000.1 linked 16 Oct 2001 10:58:22 ********************************************************************************************************************************** LABEL * N2 IRIX64-6.5/sgi12(IP30) 32 bit Version DATE: 17-Nov-03 TIME: 16:02:48 ********************************************************************************************************************************** Installed patches: alphaconf2 alphalinux1 aug_cc_pvtz basisinput bccd casvb1 cc_libmol ccsdt2 cicon-fix citation citrdm citrdm_alpha2 configure cray cray2 crayf902 craysv1 decfci dft_opt doc3 dtraffix expec2 fciopt fix631g3 fujitsu fujitsuf90 fujitsunew2 fujitsuvec getmachine1 hfopen ibm_license ibmconfg1 ibmconfg2 intface libmolc2 licence_dec3 licenser-dec2 linuxeom1 masses4 mckinley mudet mxs nrstrc nufcpu openmp optconical parse3 primepower2 procedures2 rhffreq1 sgiconf1 srcmakepath1 table tripudec ********************************************************************************************************************************** SETTING R = 1.12012918 ANG SETTING BASIS = CC-PVDZ Variable memory set to 69910528 words, buffer space 158000 words Using spherical harmonics Library entry N S cc-pVDZ selected for orbital group 1 Library entry N P cc-pVDZ selected for orbital group 1 Library entry N D cc-pVDZ selected for orbital group 1
PROGRAM * 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: Linear Symmetry elements: X,Y,Z Rotational constants: 57.5142151 57.5142151 0.0000000 GHz Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 N 7.00 0.000000000 0.000000000 -1.058368611 2 N 7.00 0.000000000 0.000000000 1.058368611 Bond lengths in Bohr (Angstrom) 1--2 2.116737222 (1.120129180) NUCLEAR CHARGE: 14 NUMBER OF PRIMITIVE AOS: 54 NUMBER OF SYMMETRY AOS: 52 NUMBER OF CONTRACTIONS: 28 ( 7Ag + 3B3u + 3B2u + 1B1g + 7B1u + 3B2g + 3B3g + 1Au ) NUMBER OF CORE ORBITALS: 2 ( 1Ag + 0B3u + 0B2u + 0B1g + 1B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 8 ( 2Ag + 1B3u + 1B2u + 0B1g + 2B1u + 1B2g + 1B3g + 0Au ) NUCLEAR REPULSION ENERGY 23.14883467 PRIMITIVE AO INTEGRALS NEGLECTED IF EXPONENTIAL FACTOR BELOW 10**(-14) CONTRACTED AO AND SO INTEGRALS NEGLECTED IF VALUE BELOW 10**(-12) EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 2 Eigenvalues of metric 1 0.368E-01 0.144E+00 0.962E+00 0.114E+01 0.116E+01 0.137E+01 0.372E+01 2 0.201E+00 0.134E+01 0.283E+01 3 0.201E+00 0.134E+01 0.283E+01 4 0.116E+01 5 0.531E-02 0.682E-01 0.121E+00 0.840E+00 0.938E+00 0.108E+01 0.242E+01 6 0.129E+00 0.348E+00 0.115E+01 7 0.129E+00 0.348E+00 0.115E+01 8 0.840E+00 Time for two-electron integrals: 0.12 SEC 10381 INTEGRALS WRITTEN OUT IN 3 RECORDS ON RECORD 1290 OF FILE 1 NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 13015 BUFFER LENGTH: 12288 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 13017 RECORD LENGTH: 65536 Memory used in sort: 0.09 MW SORT1 READ 10381 AND WROTE 11779 INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 SEC, REAL TIME: 0.01 SEC SORT2 READ 11779 AND WROTE 13017 INTEGRALS IN 2 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.03 SEC FILE SIZES: FILE 1: 1.1 MBYTE, FILE 4: 0.5 MBYTE, TOTAL: 1.6 MBYTE 0.197 MB written to integral file OPERATOR DM FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.000000 FACTOR: 0.100000E+01 OPERATOR LZ FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.000000 FACTOR: 0.100000E+01 OPERATOR LZLZ FOR CENTRE 0 COORDINATES: 0.000000 0.000000 0.000000 FACTOR: 0.100000E+01 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 16 1.11 500 600 700 900 950 1000 1100 1400 1410 1200 VAR BASINP GEOM SYMINP ZMAT BASIS S T V H0 1210 1080 1600 1650 1300 1700 H01 AOSYM SMH MOLCAS ERIS OPER PROGRAMS * INT CPU TIMES * 0.22 REAL TIME * 0 MIN, 0.45 SEC CPU TIME * 0 MIN, 0.24 SEC I/O TIME * 0 MIN, 2.14 SEC DISK USED * 1.65 MB **********************************************************************************************************************************
PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 7+ 7- 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: 3 1 1 0 3 1 1 0 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -108.93679053 121.229452 0.000000 0.000000 0.000000 0 2 0.000D+00 0.258D-01 -108.94881618 122.741344 0.000000 0.000000 0.000000 1 3 0.392D-01 0.565D-02 -108.94951023 122.405353 0.000000 0.000000 0.000000 2 4 0.102D-01 0.124D-02 -108.94955714 122.430085 0.000000 0.000000 0.000000 3 5 0.270D-02 0.121D-03 -108.94955752 122.428798 0.000000 0.000000 0.000000 4 6 0.261D-03 0.145D-04 -108.94955753 122.429092 0.000000 0.000000 0.000000 5 7 0.367D-04 0.174D-05 -108.94955753 122.429088 0.000000 0.000000 0.000000 5 8 0.541D-05 0.217D-06 -108.94955753 122.429091 0.000000 0.000000 0.000000 0 Final occupancy: 3 1 1 0 2 0 0 0 !RHF STATE 1.1 ENERGY -108.94955753 Nuclear energy 23.14883467 One-electron energy -193.31293757 Two-electron energy 61.21454537 Virial quotient -1.00348984 !RHF STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 ELECTRON ORBITALS ================= Orb Occ Energy Couls-En Coefficients 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 3d0 1 3d2+ 1.1 2 -15.6935 -43.4286 0.999777 0.000931 0.000051 0.002763 -0.002096 0.000456 0.000000 2.1 2 -1.4547 -11.2922 -0.009671 0.942897 -0.263165 0.443395 -0.151956 0.039791 0.000000 3.1 2 -0.6242 -8.4325 0.016366 -0.272155 -0.303112 0.949093 -0.133282 0.035349 0.000000 4.1 0 0.8285 -4.3881 -0.217266 -0.826681 0.477299 -0.982063 1.770030 -0.110413 0.000000 1 2px 1 2px 1 3d1+ 1.2 2 -0.5988 -8.5487 0.886378 -0.039378 0.066377 2.2 0 0.8784 -4.9675 -1.354977 1.504025 -0.145120 1 2py 1 2py 1 3d1- 1.3 2 -0.5988 -8.5487 0.886378 -0.039378 0.066377 2.3 0 0.8784 -4.9675 -1.354977 1.504025 -0.145120 1 3d2- 1.4 0 1.7648 -3.9152 0.928331 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 3d0 1 3d2+ 1.5 2 -15.6905 -43.4266 1.001095 0.004075 -0.005739 0.004648 -0.004041 0.001650 0.000000 2.5 2 -0.7813 -8.4210 0.006089 0.932783 0.057845 -0.441390 0.047391 -0.018733 0.000000 3.5 0 0.5869 -4.0591 -0.043961 0.483771 4.912275 0.172476 3.493663 0.069286 0.000000 1 2px 1 2px 1 3d1+ 1.6 0 0.1639 -6.7593 0.898158 0.516310 -0.018453 1 2py 1 2py 1 3d1- 1.7 0 0.1639 -6.7593 0.898158 0.516310 -0.018453 1 3d2- 1.8 0 2.2838 -2.7934 1.091325 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 16 1.11 500 600 700 900 950 1000 1100 1400 1410 1200 VAR BASINP GEOM SYMINP ZMAT BASIS S T V H0 1210 1080 1600 1650 1300 1700 H01 AOSYM SMH MOLCAS ERIS OPER 2 5 0.31 500 600 700 1000 2100 BASINP GEOM BASIS RHF PROGRAMS * HF-SCF INT CPU TIMES * 0.01 0.22 REAL TIME * 0 MIN, 0.59 SEC CPU TIME * 0 MIN, 0.27 SEC I/O TIME * 0 MIN,22.60 SEC DISK USED * 1.65 MB ********************************************************************************************************************************** HF-SCF -108.94955753 ********************************************************************************************************************************** Variable memory released

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