Running MOLPRO quantum chemistry package

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***,C2
r=1.2727322 ang
geometry={C1;
          C2,C1,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 * C2 IRIX64-6.5/sgi12(IP30) 32 bit Version DATE: 17-Nov-03 TIME: 11:05:29 ********************************************************************************************************************************** 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 = 1.27273220 ANG SETTING BASIS = CC-PVDZ Variable memory set to 69910528 words, buffer space 158000 words Using spherical harmonics Library entry C S cc-pVDZ selected for orbital group 1 Library entry C P cc-pVDZ selected for orbital group 1 Library entry C 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: 51.9510124 51.9510124 0.0000000 GHz Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 -1.202557557 2 C 6.00 0.000000000 0.000000000 1.202557557 Bond lengths in Bohr (Angstrom) 1--2 2.405115115 (1.272732200) NUCLEAR CHARGE: 12 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 14.96809852 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 0.331E-01 0.137E+00 0.913E+00 0.111E+01 0.120E+01 0.132E+01 0.376E+01 2 0.193E+00 0.134E+01 0.292E+01 3 0.193E+00 0.134E+01 0.292E+01 4 0.120E+01 5 0.449E-02 0.507E-01 0.116E+00 0.796E+00 0.935E+00 0.113E+01 0.250E+01 6 0.120E+00 0.277E+00 0.114E+01 7 0.120E+00 0.277E+00 0.114E+01 8 0.796E+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: 0.01 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, 0.35 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: 6+ 6- 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: 2 1 1 0 2 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 -75.36197146 79.694733 0.000000 0.000000 0.000000 0 2 0.000D+00 0.226D-01 -75.38269589 79.857994 0.000000 0.000000 0.000000 1 3 0.553D-01 0.776D-02 -75.38615569 79.854077 0.000000 0.000000 0.000000 2 4 0.203D-01 0.222D-02 -75.38645578 79.858823 0.000000 0.000000 0.000000 3 5 0.717D-02 0.143D-03 -75.38645653 79.857376 0.000000 0.000000 0.000000 4 6 0.532D-03 0.151D-04 -75.38645654 79.858078 0.000000 0.000000 0.000000 5 7 0.383D-04 0.261D-05 -75.38645654 79.857978 0.000000 0.000000 0.000000 6 8 0.640D-05 0.468D-06 -75.38645654 79.857990 0.000000 0.000000 0.000000 0 Final occupancy: 2 1 1 0 2 0 0 0 !RHF STATE 1.1 ENERGY -75.38645654 Nuclear energy 14.96809852 One-electron energy -130.28355006 Two-electron energy 39.92899500 Virial quotient -1.00184276 !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 -11.3719 -31.7999 0.999684 0.000871 0.000131 0.000492 -0.000258 0.000179 0.000000 2.1 2 -1.0509 -8.1602 -0.012703 0.987351 -0.264584 0.340957 -0.132513 0.028623 0.000000 3.1 0 -0.1066 -5.6421 0.027382 -0.074144 -0.466302 0.889433 0.023667 0.012704 0.000000 1 2px 1 2px 1 3d1+ 1.2 2 -0.4481 -6.2692 0.906121 -0.071887 0.054819 2.2 0 0.6348 -3.6086 -1.349153 1.513517 -0.145369 1 2py 1 2py 1 3d1- 1.3 2 -0.4481 -6.2692 0.906121 -0.071887 0.054819 2.3 0 0.6348 -3.6086 -1.349153 1.513517 -0.145369 1 3d2- 1.4 0 1.2211 -2.9858 0.911440 1 1s 1 1s 1 1s 1 2pz 1 2pz 1 3d0 1 3d2+ 1.5 2 -11.3701 -31.7991 1.001148 0.003755 -0.010934 0.001567 -0.004682 0.000154 0.000000 2.5 2 -0.5237 -6.0569 0.008945 0.949025 0.067866 -0.387645 0.013696 -0.010779 0.000000 3.5 0 0.3923 -2.7129 -0.052634 0.406254 5.783731 -0.003576 3.874600 0.117688 0.000000 1 2px 1 2px 1 3d1+ 1.6 0 0.1549 -4.6805 0.837967 0.648495 -0.038713 1 2py 1 2py 1 3d1- 1.7 0 0.1549 -4.6805 0.837967 0.648495 -0.038713 1 3d2- 1.8 0 1.6174 -2.0971 1.120678 ********************************************************************************************************************************** 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 * 0.02 0.22 REAL TIME * 0 MIN, 0.47 SEC CPU TIME * 0 MIN, 0.26 SEC I/O TIME * 0 MIN,22.60 SEC DISK USED * 1.65 MB ********************************************************************************************************************************** HF-SCF -75.38645654 ********************************************************************************************************************************** Variable memory released

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