INPUT=256~778~ARCHIVE=1328~21161~PROPARC=22489~5520~PROPIN=0~0~MOLSTATE=1034~248~VIBSTATE=1282~26~OUTPUT=28079~1978~CELLS=1308~20~ISOD=0~0~ISOE=0~0~RETCODE=28009~70~VOUT=30057~44705~ BEGININPUT OPT B3LYP 6-31G* oxygen 0 1 8 0.000000000 0.000000000 -0.263240000 8 0.000000000 0.000000000 1.000000000 ENDCART EMPTYVAL ENDEMPTYVAL PLANE ENDPLANE POINT ENDPOINT ISOTOPE ENDISOTOPE FROZEN ENDFROZEN TRANSITION ENDTRANSITION ATOMALIGN ENDATOMALIGN ATOMLABELS "O2" "O1" ENDATOMLABELS MOLFONT Helvetica 12 ENDMOLFONT LABELTYPE LABELATOM ENDLABELTYPE SEARCHCENTER ENDSEARCHCENTER BEGINFORMALCHARGE ENDFORMALCHARGE BEGINRES ENDRES HESSIAN -3 -3 1 2 2 ENDHESS SEARCHLINK ENDSEARCHLINK LIGAND ENDLIGAND STRUCTMODEL 3 0 524288 0 ENDSTRUCTMODEL ALIGN 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 1.000000 ENDALIGN BEGINPROPIN ENDPROPIN ENDINPUT BEGINMOLSTATE MODEL=3~HYDROGEN=1~LABELS=0 -0.00000004 -0.00000004 1.00000000 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-1.9993117591D-09 5.1792486791D-09 -2.3991142277D-07 -4.9756355797D-01 -2.6888508308D-09 -9.3394065468D-10 4.9015932824D-10 7.5817257685D-10 -8.1812800294D-10 4.8915508256D-07 1.0142149807D+00 -3.3986883456D-02 -4.0372169565D-01 -2.1897424374D-10 2.8079737719D-11 5.4403931918D-01 3.3482010983D+00 -2.7383111024D-10 9.4895731392D-10 2.2054377310D+00 -5.2052958449D-01 -5.3311369462D-01 1.4352424869D+00 -7.0988919799D-09 -1.6331264996D-09 1.8026502969D-09 3.3986885689D-02 4.0372169272D-01 1.0108845762D-11 2.3167545995D-11 5.4403931746D-01 -3.3482011103D+00 6.2945719280D-10 -1.0194618068D-09 2.2054377327D+00 5.2052959111D-01 5.3311370338D-01 -1.4352424799D+00 7.0556397685D-09 -9.4130525931D-10 1.6558844220D-09 2.8750171086D-01 -5.1966854958D-01 6.4973596088D-11 -3.6457418950D-10 -7.2625599172D-02 -1.4218164241D+00 -4.0273684931D-10 4.3249281140D-10 -4.6821982988D-02 9.2887399394D-01 9.3762796066D-01 8.6529420884D-01 4.8523173972D-09 -6.7878350669D-10 7.9278110576D-11 2.8750170592D-01 -5.1966855504D-01 1.0152959841D-10 2.1637583565D-10 7.2625596734D-02 -1.4218163363D+00 2.5235767263D-10 -4.3705369320D-10 4.6821947330D-02 9.2887397288D-01 9.3762793880D-01 8.6529420549D-01 4.9977074091D-09 -6.1549913323D-10 3.5820168789D-10 -3.4703842829D-01 -1.5957516055D-02 -1.9208769096D-10 3.1924046737D-10 -1.9171637867D-01 4.0956536087D+00 3.4445087688D-10 2.5168370793D-11 1.1836903721D+00 -1.2299224904D+00 -1.2417964024D+00 -1.0238685701D+00 -6.5764105933D-09 8.1780115376D-11 3.5406904027D-10 3.4703843227D-01 1.5957506687D-02 4.8648036250D-11 1.1146242426D-10 -1.9171637854D-01 -4.0956536254D+00 -1.6177084087D-10 -3.8941159354D-10 1.1836903726D+00 1.2299225022D+00 1.2417964136D+00 1.0238685823D+00 6.6673224010D-09 -6.5676781312D-12 4.2601264621D-10 HESSIAN 6-31G(d) 6 2.2943077855D-02 0.0000000000D+00 2.2943077855D-02 0.0000000000D+00 0.0000000000D+00 8.1407296179D-01 -2.2943077855D-02 0.0000000000D+00 0.0000000000D+00 2.2943077855D-02 0.0000000000D+00 -2.2943077855D-02 0.0000000000D+00 0.0000000000D+00 2.2943077855D-02 0.0000000000D+00 0.0000000000D+00 -8.1407296189D-01 0.0000000000D+00 0.0000000000D+00 8.1407296198D-01 GEOMETRY2 8 0.00000000000000 0.00000000000000 -1.14898160196000 8 0.00000000000000 0.00000000000000 1.14898160196000 ENDARCHIVE BEGINPROPARC Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 3 BEGIN "OPT" "B3LYP" "6-31G*" END PROP STRING CALCULATION_VERSION = " 124_" PROP STRING CALCULATION_TARGET = "PowerPC(Darwin)" PROP STRING MACHINEHOSTNAME = "ngmac.ch.liv.ac.uk" PROP VALUE ORIGINAL_ATOM_COUNT = 2.000000000 PROP VALUE ORIGINAL_COORDS BYATOM 3 BEGIN 0.0000000 0.0000000 -0.2632400 0.0000000 0.0000000 1.0000000 END PROP VALUE SCF_ITERS = 7.000000000 PROP VALUE SCF_CTIME = 0.7100000000 PROP VALUE CORR_ENERGIES 1 BEGIN -150.2574260 END PROP VALUE QM_DIPOLE 3 BEGIN 4.3749015E-09 5.5769402E-09 -6.5769990E-08 END PROP VALUE QM_QUADPOLE 6 BEGIN 3.0576210 -2.1447622 -0.9128588 -2.5300717E-06 5.9486015E-09 8.3456369E-09 END PROP VALUE QM_OCTPOLE 10 BEGIN -4.6245497E-09 -2.3551800E-08 3.1477391E-07 3.6257844E-10 -1.6434375E-07 -1.3531987E-09 -1.8783540E-08 5.9777483E-09 -1.5043016E-07 2.3189221E-08 END PROP VALUE OPT_CYCLES = 5.000000000 PROP VALUE SOLV_SM54_A = -8.753087776 PROP VALUE BE_TIME_SE_MIN = 0.000000000 PROP VALUE PROP_KEYWORDS = 0.000000000 PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP STRING SYM_STRING = "Dih" PROP VALUE E_KCAL = -94287.97133 PROP STRING DO_QSAR = "STARTED" PROP VALUE ATOMIC_CPK_VOLUME BYATOM BEGIN 11.5329089 11.5329089 END PROP VALUE ATOMIC_CPK_AREA BYATOM BEGIN 20.3234824 20.3234824 END PROP VALUE CPKVOLUME = 23.06581782 PROP VALUE CPKAREA = 40.64696476 PROP VALUE OVALITY = 1.037284991 PROP VALUE WEIGHT = 31.99800000 PROP VALUE HOMO_N = 8.000000000 PROP VALUE E_HOMO = -0.2501822902 PROP VALUE E_LUMO = -0.1792854232 PROP VALUE TOT_ELECTRONEG = 0.2147338567 PROP VALUE TOT_HARDNESS = 0.03544843352 PROP VALUE LogP_GC = -0.4946000000 PROP VALUE MO_ENERGY 30 BEGIN -19.3073513 -19.3071129 -1.2766236 -0.7982126 -0.5315064 -0.5152511 -0.5075357 -0.2501823 -0.1792854 0.2120014 0.6769620 0.7150385 0.7923562 0.8096863 0.8602656 0.9152508 0.9269809 1.2845809 1.4835727 1.5144300 1.5378048 1.5395392 1.9236759 1.9255604 2.4100414 2.5367789 2.5670047 2.8055685 3.1718726 3.5055170 END DIPOLE 4.3750604E-09 5.5781164E-09 -6.5714965E-08 PROP VALUE DIPOLE_VEC 3 BEGIN 4.3750604E-09 5.5781164E-09 -6.5714965E-08 END PROP VALUE DIPOLE_MAG = 6.609624122E-08 PROP VALUE Q_MINUS_MUL = -2.530794063E-08 MULLIKEN 2.4777943E-08 -2.5307941E-08 PROP VALUE MULCHARGES BYATOM BEGIN 2.4777943E-08 -2.5307941E-08 END PROP VALUE Q_MINUS_NAO = -2.440150304E-08 PROP VALUE Q_PLUS_NAO = -100.0000000 NPA 2.3989866E-08 -2.4401503E-08 PROP VALUE NATCHARGES BYATOM BEGIN 2.3989866E-08 -2.4401503E-08 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 20.00000000 PROP VALUE Q1_COORDS 20 3 BEGIN 0.1000000 0.0000000 -1.1489816 -0.1000000 0.0000000 -1.1489816 0.0000000 0.1000000 -1.1489816 0.0000000 -0.1000000 -1.1489816 0.0000000 0.0000000 -1.0489816 0.0000000 0.0000000 -1.2489816 -0.057735026 -0.057735026 -1.2067166 0.057735026 0.057735026 -1.2067166 0.057735026 -0.057735026 -1.0912466 -0.057735026 0.057735026 -1.0912466 0.1000000 0.0000000 1.1489816 -0.1000000 0.0000000 1.1489816 0.0000000 0.1000000 1.1489816 0.0000000 -0.1000000 1.1489816 0.0000000 0.0000000 1.2489816 0.0000000 0.0000000 1.0489816 -0.057735026 -0.057735026 1.0912466 0.057735026 0.057735026 1.0912466 0.057735026 -0.057735026 1.2067166 -0.057735026 0.057735026 1.2067166 END PROP VALUE Q1_CHARGES 20 BEGIN 7.5828630 7.5828628 -22.5574341 -22.5574339 16.2599043 13.5269826 0.039339310 0.039339247 0.041788099 0.041788475 7.5828584 7.5828581 -22.5574387 -22.5574384 13.5269403 16.2599664 0.041743987 0.041743999 0.039382816 0.039383267 END PROP VALUE Q1_RMS = 1.791119415 PROP VALUE Q1_PRMS = 1.007564950 PROP VALUE Q1_ATOMIC_MM BYATOM 10 BEGIN -1.0805307E-07 -2.5119446E-09 3.9155277E-09 0.6952456 0.6140357 -1.8179548 1.2039191 -6.5869352E-05 -4.1964340E-09 5.9073515E-09 1.0805308E-07 6.6980172E-09 1.4463440E-09 -0.6952463 0.6140353 -1.8179551 1.2039199 6.3500947E-05 -6.2227132E-09 5.9021527E-09 END CHELP 1.1607920E-08 -1.1607920E-08 PROP VALUE ESPCHARGES BYATOM BEGIN 1.1607920E-08 -1.1607920E-08 END PROP VALUE CHELP_RMS = 6.808841097 PROP VALUE CHELP_PRMS = 6.808841097 PROP VALUE MOMENT_I_cm 3 BEGIN 0.0000000 1.4254654 1.4254654 END PROP VALUE MOMENT_I 3 BEGIN 0.0000000 11.8260690 11.8260690 END PROP VALUE TOTAL_MASS = 31.98983000 PROP VALUE PROP_TIME_MIN = 0.003 PROP VALUE TOTAL_WALL_TIME = 0.3817 ENDPROPARC BEGINRETCODE 0 0 164 sp_property Successful completion ENDRETCODE BEGINOUTPUT MacSPARTAN '04 MECHANICS PROGRAM: MAC/G5 build 124 (Job run on ngmac.ch.liv.ac.uk) Reading coordinates from previous archive Reason for exit: Successful completion Mechanics CPU Time : 0:00:00.0 Mechanics Wall Time: 0:00:00.4 MacSPARTAN '04 Quantum Mechanics Program: (PowerPC(Darwin)) build 124f Job type: Geometry optimization. Method: RB3LYP Basis set: 6-31G(D) Number of shells: 8 Number of basis functions: 30 SCF model: A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Optimization: Step Energy Max Grad. Max Dist. 1 -150.2545165 0.061736 0.053042 2 -150.2569159 0.027568 0.042718 3 -150.2574085 0.005395 0.006991 4 -150.2574260 0.000367 0.000445 5 -150.2574260 0.000004 0.000006 Program Wall Time: 0:00:20.0 Reason for exit: Successful completion Quantum Mechanics Program CPU Time : 0:00:05.2 Quantum Mechanics Program Wall Time: 0:00:20.5 MacSPARTAN '04 Semi-Empirical Program: (PowerPC(Darwin)) build 124 Job run on machine : ngmac.ch.liv.ac.uk Semi-empirical Property Calculation OXYGEN Guess from Archive Energy Due to Solvation Solvation Energy SM5.4/A -8.753 Memory Used: 32.27 Kb Reason for exit: Successful completion Semi-Empirical Program CPU Time : 0:00:00.0 Semi-Empirical Program Wall Time: 0:00:00.5 SPARTAN PROPERTIES PACKAGE: MAC/G5 build 124 Reason for exit: Successful completion Properties Program CPU Time : 0:00:00.2 Properties Program Wall Time: 0:00:00.6 molecule oxygen terminated normally End- molecule "oxygen" Tue Oct 3 09:51:34 2006 ENDOUTPUT BEGINVOUTPUT MacSPARTAN '04 build 124 (Jul 27 2005) Wavefunction Developers: B.J. Deppmeier, A.J. Driessen, T.S. Hehre, W.J. Hehre, J.A. Johnson, P.E. Klunzinger, J.M. Leonard, I.N. Pham W.J. Pietro, Jianguo Yu Q-Chem Developers: J. Kong, C.A. White, A.I. Krylov, C.D. Sherrill, R.D. Adamson, T.R. Furlani, M.S. Lee, A.M. Lee, S.R. Gwaltney, T.R. Adams, C. Ochsenfeld, A.T.B. Gilbert, G.S. Kedziora, V.A. Rassolov, D. R. Maurice, N. Nair, Y. Shao, N.A. Besley, P.E. Maslen, J.P. Dombroski, H. Dachsel, W.M. Zhang, P.P. Korambath, J. Baker, E.F. C. Byrd, T. Van Voorhis, M. Oumi, S. Hirata, C.P. Hsu, N. Ishikawa, J. Florian, A. Warshel, B.G. Johnson, P.M.W. Gill, M. Head-Gordon, J.A. Pople Wavefunction Inc. Sales: sales@wavefun.com Irvine CA Support: support@wavefun.com Web: www.wavefun.com Copyright © 1995 - 2005 ---------------------------------------------------- Job run on "ngmac.ch.liv.ac.uk" (PowerMac 2.00 Ghz[dual processor] G5) Spartan 'O4 Quantum Mechanics Module 124 Macintosh (OS-X ppc) -------------------------------------------------------------- User input: -------------------------------------------------------------- $comment oxygen $end $molecule 0 1 8 0 0 -0.6316199847 8 0 0 0.6316199847 $end $rem JOBTYPE OPT TIDY_SYM TRUE EXCHANGE B3LYP CORRELATION none (built-in) INCDFT TRUE VARTHRESH 2 BASIS 6-31G(d) USE_SP_DERIV 2 GEOM_OPT_HESSIAN READ EXTERNAL_HESSIAN TRUE GUI GUI_SPARTAN TERSE_OUTPUT TRUE $end $opt $end -------------------------------------------------------------- Processing $rem in /Applications/Spartan04/Spartan 04_104b4IRC.app/Contents/MacOS/../SharedSupport//qchem/aux/../config/preferences. (Site specific preferences.) ... THRESH 9 ... SCF_CONVERGENCE 7 ... SMALL_PROD_XCMAT 9 ... BASIS_LIN_DEP_THRESH 5 ... ONEEXE_SPAR TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Processing $rem in system registry ... MEM_TOTAL 720 # MB Processing $rem in the input. ... JOBTYPE OPT ... TIDY_SYM TRUE ... EXCHANGE B3LYP ... CORRELATION none (built-in) ... INCDFT TRUE ... VARTHRESH 2 ... BASIS 6-31G(d) ... USE_SP_DERIV 2 ... GEOM_OPT_HESSIAN READ ... EXTERNAL_HESSIAN TRUE ... GUI GUI_SPARTAN ... TERSE_OUTPUT TRUE Total Memory Limit in MB = 720 Mega-Array Size in MB = 31 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O .000000 .000000 -.631620 2 O .000000 .000000 .631620 ---------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 26.8099052883 hartrees There are 8 alpha and 8 beta electrons Requested basis set is 6-31G(d) There are 8 shells and 30 basis functions ------------------------------------------------- - Entering fldman on Tue Oct 3 09:51:12 2006 - ------------------------------------------------- Standard Electronic Orientation quadrupole field applied Nucleus-field energy = -0.0000000068 hartrees ------------------------------------------------- - Entering gesman on Tue Oct 3 09:51:12 2006 - ------------------------------------------------- A cutoff of 1.0D-09 yielded 36 shell pairs There are 519 function pairs Smallest overlap matrix eigenvalue = 8.37E-03 Multipole matrices computed through 2nd order Guess from superposition of atomic densities Warning: Energy on first SCF cycle will be non-variational ------------------------------------------------- - Entering scfman on Tue Oct 3 09:51:13 2006 - ------------------------------------------------- Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -150.3784765897 1.08E-01 2 -150.2463224347 9.94E-03 3 -150.2522726406 5.23E-03 4 -150.2545503574 7.74E-04 Switching Grids 0 -> 1 5 -150.2545153640 1.18E-04 6 -150.2545160414 7.24E-05 7 -150.2545164832 7.80E-06 8 -150.2545164768 3.33E-07 9 -150.2545164768 5.45E-08 Convergence criterion met --------------------------------------- SCF time: CPU 0.79 s wall 2.00 s ------------------------------------------------- - Entering anlman on Tue Oct 3 09:51:15 2006 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O .000001 2 O -.000001 ---------------------------------------- Sum of atomic charges = .000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) .0000 Dipole Moment (Debye) X .0000 Y .0000 Z .0000 Tot .0000 Quadrupole Moments (Debye-Ang) XX -9.0471 XY .0000 YY -10.7758 XZ .0000 YZ .0000 ZZ -10.2095 Traceless Quadrupole Moments (Debye-Ang) QXX 2.8911 QYY -2.2950 QZZ -.5961 QXY .0000 QXZ .0000 QYZ .0000 Octapole Moments (Debye-Ang^2) XXX .0000 XXY .0000 XYY .0000 YYY .0000 XXZ .0000 XYZ .0000 YYZ .0000 XZZ .0000 YZZ .0000 ZZZ .0000 Traceless Octapole Moments (Debye-Ang^2) XXX .0000 YYY .0000 ZZZ .0000 XXY .0000 XXZ .0000 XYY .0000 XYZ .0000 XZZ .0000 YYZ .0000 YZZ .0000 Hexadecapole Moments (Debye-Ang^3) XXXX -5.7329 XXXY .0000 XXYY -2.1802 XYYY .0000 YYYY -7.3484 XXXZ .0000 XXYZ .0000 XYYZ .0000 YYYZ .0000 XXZZ -5.6004 XYZZ .0000 YYZZ -6.9206 XZZZ .0000 YZZZ .0000 ZZZZ -29.3737 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -32.4531 XXXY .0001 XXXZ .0000 XXYY 4.9491 XXYZ .0000 XXZZ 27.5040 XYYY .0001 XYYZ .0000 XYZZ -.0001 XZZZ .0000 YYYY 62.1288 YYYZ .0000 YYZZ -67.0779 YZZZ .0000 ZZZZ 39.5739 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Oct 3 09:51:15 2006 - ------------------------------------------------- Calculating analytic gradient of the SCF energy MacSPARTAN '04 Fast HF Program: (PowerPC(Darwin)) build 124 Job run on machine : ngmac.ch.liv.ac.uk Calculation started: Tue Oct 3 09:51:16 2006 INTERMEDIATE GRADIENT INPUT Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 8 2 S shells 4 SP shells 2 6D shells Number of basis functions: 30 Number of electrons: 16 Number of heavy atoms: 2 Number of hydrogens: 0 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 3.3 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ O 1 .0000000 .0000000 .2772367 O 2 .0000000 .0000000 -.2772367 E(HF) = -150.2545165 a.u. Memory Used: .000 Mb Reason for exit: Successful completion Fast HF Program CPU Time : 0:00:00.0 Fast HF Program Wall Time: 0:00:00.5 Gradient of SCF Energy 1 2 1 0.0000000 0.0000000 2 0.0000000 -0.0000000 3 -0.0617362 0.0617362 Max gradient component = 6.174E-02 RMS gradient = 3.564E-02 Gradient time: CPU 0.17 s wall 1.00 s ------------------------------------------------- - Entering optman on Tue Oct 3 09:51:16 2006 - ------------------------------------------------- Cartesian Hessian read from HESS file ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 1 Coordinates (Angstroms) ATOM X Y Z 1 O .000000 .000000 -.631620 2 O .000000 .000000 .631620 Point Group: d*h Number of degrees of freedom: 1 Energy is -150.254516477 Attempting to Generate Delocalized Internal Coordinates Transforming Cartesian Hessian to Internal Coordinates Hessian Transformation does not Include Derivative of B-matrix internal optimization with constraints (0) 1 Hessian modes will be used to form the next step Hessian Eigenvalues: 1.160630 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -.00327463 Step Taken. Stepsize is .053042 Maximum Tolerance Cnvgd? Gradient .061736 .000300 NO Displacement .053042 .001200 NO Energy change ********* .000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: .037507 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O .000000 .000000 -.617586 2 O .000000 .000000 .617586 ---------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 27.4191497110 hartrees There are 8 alpha and 8 beta electrons ------------------------------------------------- - Entering fldman on Tue Oct 3 09:51:17 2006 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000065 hartrees ------------------------------------------------- - Entering gesman on Tue Oct 3 09:51:17 2006 - ------------------------------------------------- Requested basis set is 6-31G(d) There are 8 shells and 30 basis functions A cutoff of 1.0D-09 yielded 36 shell pairs There are 519 function pairs Smallest overlap matrix eigenvalue = 7.67E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Tue Oct 3 09:51:17 2006 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -150.2803176663 6.24E-03 2 -150.2568717007 1.22E-03 3 -150.2569701762 5.00E-04 Switching Grids 0 -> 1 4 -150.2569152400 8.69E-05 5 -150.2569155130 6.67E-05 6 -150.2569158833 6.49E-06 7 -150.2569158847 5.04E-06 8 -150.2569158868 1.45E-07 9 -150.2569158867 6.94E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.83 s wall 2.00 s ------------------------------------------------- - Entering anlman on Tue Oct 3 09:51:19 2006 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O .000000 2 O .000000 ---------------------------------------- Sum of atomic charges = .000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) .0000 Dipole Moment (Debye) X .0000 Y .0000 Z .0000 Tot .0000 Quadrupole Moments (Debye-Ang) XX -9.0052 XY .0000 YY -10.7367 XZ .0000 YZ .0000 ZZ -10.2632 Traceless Quadrupole Moments (Debye-Ang) QXX 2.9895 QYY -2.2050 QZZ -.7845 QXY .0000 QXZ .0000 QYZ .0000 Octapole Moments (Debye-Ang^2) XXX .0000 XXY .0000 XYY .0000 YYY .0000 XXZ .0000 XYZ .0000 YYZ .0000 XZZ .0000 YZZ .0000 ZZZ .0000 Traceless Octapole Moments (Debye-Ang^2) XXX .0000 YYY .0000 ZZZ .0000 XXY .0000 XXZ .0000 XYY .0000 XYZ .0000 XZZ .0000 YYZ .0000 YZZ .0000 Hexadecapole Moments (Debye-Ang^3) XXXX -5.6828 XXXY .0000 XXYY -2.1647 XYYY .0000 YYYY -7.3055 XXXZ .0000 XXYZ .0000 XYYZ .0000 YYYZ .0000 XXZZ -5.4359 XYZZ .0000 YYZZ -6.7367 XZZZ .0000 YZZZ .0000 ZZZZ -28.4627 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -32.3222 XXXY .0001 XXXZ .0000 XXYY 4.6853 XXYZ .0000 XXZZ 27.6369 XYYY .0001 XYYZ .0000 XYZZ -.0001 XZZZ .0000 YYYY 60.4147 YYYZ .0000 YYZZ -65.1000 YZZZ .0000 ZZZZ 37.4631 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Oct 3 09:51:19 2006 - ------------------------------------------------- Calculating analytic gradient of the SCF energy MacSPARTAN '04 Fast HF Program: (PowerPC(Darwin)) build 124 Job run on machine : ngmac.ch.liv.ac.uk Calculation started: Tue Oct 3 09:51:20 2006 INTERMEDIATE GRADIENT INPUT Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 8 2 S shells 4 SP shells 2 6D shells Number of basis functions: 30 Number of electrons: 16 Number of heavy atoms: 2 Number of hydrogens: 0 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 3.3 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ O 1 .0000000 .0000000 .3307110 O 2 .0000000 .0000000 -.3307110 E(HF) = -150.2569159 a.u. Memory Used: .000 Mb Reason for exit: Successful completion Fast HF Program CPU Time : 0:00:00.0 Fast HF Program Wall Time: 0:00:00.4 Gradient of SCF Energy 1 2 1 0.0000000 0.0000000 2 0.0000000 -0.0000000 3 -0.0275678 0.0275678 Max gradient component = 2.757E-02 RMS gradient = 1.592E-02 Gradient time: CPU 0.16 s wall 1.00 s ------------------------------------------------- - Entering optman on Tue Oct 3 09:51:20 2006 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 2 Coordinates (Angstroms) ATOM X Y Z 1 O .000000 .000000 -.617586 2 O .000000 .000000 .617586 Point Group: d*h Number of degrees of freedom: 1 Energy is -150.256915887 Hessian Updated using BFGS Update internal optimization with constraints (0) 1 Hessian modes will be used to form the next step Hessian Eigenvalues: .644172 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -.00117763 Step Taken. Stepsize is .042718 Maximum Tolerance Cnvgd? Gradient .027568 .000300 NO Displacement .042718 .001200 NO Energy change -.002399 .000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: .030206 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O .000000 .000000 -.606283 2 O .000000 .000000 .606283 ---------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 27.9303103455 hartrees There are 8 alpha and 8 beta electrons ------------------------------------------------- - Entering fldman on Tue Oct 3 09:51:20 2006 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000063 hartrees ------------------------------------------------- - Entering gesman on Tue Oct 3 09:51:20 2006 - ------------------------------------------------- Requested basis set is 6-31G(d) There are 8 shells and 30 basis functions A cutoff of 1.0D-09 yielded 36 shell pairs There are 519 function pairs Smallest overlap matrix eigenvalue = 7.14E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Tue Oct 3 09:51:21 2006 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -150.2773348435 5.34E-03 2 -150.2573908383 9.92E-04 Switching Grids 0 -> 1 3 -150.2573948882 4.06E-04 4 -150.2574034044 2.46E-04 5 -150.2574084377 2.91E-05 6 -150.2574085071 2.18E-07 7 -150.2574085066 3.24E-07 8 -150.2574085067 2.46E-08 Convergence criterion met --------------------------------------- SCF time: CPU 0.78 s wall 2.00 s ------------------------------------------------- - Entering anlman on Tue Oct 3 09:51:23 2006 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O .000000 2 O .000000 ---------------------------------------- Sum of atomic charges = .000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) .0000 Dipole Moment (Debye) X .0000 Y .0000 Z .0000 Tot .0000 Quadrupole Moments (Debye-Ang) XX -8.9693 XY .0000 YY -10.7040 XZ .0000 YZ .0000 ZZ -10.3047 Traceless Quadrupole Moments (Debye-Ang) QXX 3.0700 QYY -2.1340 QZZ -.9361 QXY .0000 QXZ .0000 QYZ .0000 Octapole Moments (Debye-Ang^2) XXX .0000 XXY .0000 XYY .0000 YYY .0000 XXZ .0000 XYZ .0000 YYZ .0000 XZZ .0000 YZZ .0000 ZZZ .0000 Traceless Octapole Moments (Debye-Ang^2) XXX .0000 YYY .0000 ZZZ .0000 XXY .0000 XXZ .0000 XYY .0000 XYZ .0000 XZZ .0000 YYZ .0000 YZZ .0000 Hexadecapole Moments (Debye-Ang^3) XXXX -5.6397 XXXY .0000 XXYY -2.1516 XYYY .0000 YYYY -7.2698 XXXZ .0000 XXYZ .0000 XYYZ .0000 YYYZ .0000 XXZZ -5.3056 XYZZ .0000 YYZZ -6.5923 XZZZ .0000 YZZZ .0000 ZZZZ -27.7410 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -32.1957 XXXY .0000 XXXZ .0000 XXYY 4.4966 XXYZ .0000 XXZZ 27.6991 XYYY .0000 XYYZ .0000 XYZZ .0000 XZZZ .0000 YYYY 59.1555 YYYZ .0000 YYZZ -63.6520 YZZZ .0000 ZZZZ 35.9529 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Oct 3 09:51:23 2006 - ------------------------------------------------- Calculating analytic gradient of the SCF energy MacSPARTAN '04 Fast HF Program: (PowerPC(Darwin)) build 124 Job run on machine : ngmac.ch.liv.ac.uk Calculation started: Tue Oct 3 09:51:23 2006 INTERMEDIATE GRADIENT INPUT Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 8 2 S shells 4 SP shells 2 6D shells Number of basis functions: 30 Number of electrons: 16 Number of heavy atoms: 2 Number of hydrogens: 0 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 3.3 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ O 1 .0000000 .0000000 .3795699 O 2 .0000000 .0000000 -.3795699 E(HF) = -150.2574085 a.u. Memory Used: .000 Mb Reason for exit: Successful completion Fast HF Program CPU Time : 0:00:00.0 Fast HF Program Wall Time: 0:00:00.3 Gradient of SCF Energy 1 2 1 -0.0000000 0.0000000 2 0.0000000 -0.0000000 3 0.0053946 -0.0053946 Max gradient component = 5.395E-03 RMS gradient = 3.115E-03 Gradient time: CPU 0.16 s wall 1.00 s ------------------------------------------------- - Entering optman on Tue Oct 3 09:51:24 2006 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 3 Coordinates (Angstroms) ATOM X Y Z 1 O .000000 .000000 -.606283 2 O .000000 .000000 .606283 Point Group: d*h Number of degrees of freedom: 1 Energy is -150.257408507 Hessian Updated using BFGS Update internal optimization with constraints (0) 1 Hessian modes will be used to form the next step Hessian Eigenvalues: .771635 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -.00003771 Step Taken. Stepsize is .006991 Maximum Tolerance Cnvgd? Gradient .005395 .000300 NO Displacement .006991 .001200 NO Energy change -.000493 .000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: .004943 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O .000000 .000000 -.608133 2 O .000000 .000000 .608133 ---------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 27.8453576070 hartrees There are 8 alpha and 8 beta electrons ------------------------------------------------- - Entering fldman on Tue Oct 3 09:51:24 2006 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000063 hartrees ------------------------------------------------- - Entering gesman on Tue Oct 3 09:51:24 2006 - ------------------------------------------------- Requested basis set is 6-31G(d) There are 8 shells and 30 basis functions A cutoff of 1.0D-09 yielded 36 shell pairs There are 519 function pairs Smallest overlap matrix eigenvalue = 7.22E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Tue Oct 3 09:51:24 2006 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -150.2542724697 8.89E-04 Switching Grids 0 -> 1 2 -150.2574238460 1.62E-04 3 -150.2574254960 7.45E-05 4 -150.2574259441 1.11E-05 5 -150.2574259543 3.46E-07 6 -150.2574259543 6.46E-08 Convergence criterion met --------------------------------------- SCF time: CPU 0.63 s wall 2.00 s ------------------------------------------------- - Entering anlman on Tue Oct 3 09:51:26 2006 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O -.000001 2 O .000001 ---------------------------------------- Sum of atomic charges = .000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) .0000 Dipole Moment (Debye) X .0000 Y .0000 Z .0000 Tot .0000 Quadrupole Moments (Debye-Ang) XX -8.9753 XY .0000 YY -10.7094 XZ .0000 YZ .0000 ZZ -10.2980 Traceless Quadrupole Moments (Debye-Ang) QXX 3.0568 QYY -2.1455 QZZ -.9113 QXY .0000 QXZ .0000 QYZ .0000 Octapole Moments (Debye-Ang^2) XXX .0000 XXY .0000 XYY .0000 YYY .0000 XXZ .0000 XYZ .0000 YYZ .0000 XZZ .0000 YZZ .0000 ZZZ .0000 Traceless Octapole Moments (Debye-Ang^2) XXX .0000 YYY .0000 ZZZ .0000 XXY .0000 XXZ .0000 XYY .0000 XYZ .0000 XZZ .0000 YYZ .0000 YZZ .0000 Hexadecapole Moments (Debye-Ang^3) XXXX -5.6469 XXXY .0000 XXYY -2.1537 XYYY .0000 YYYY -7.2757 XXXZ .0000 XXYZ .0000 XYYZ .0000 YYYZ .0000 XXZZ -5.3268 XYZZ .0000 YYZZ -6.6157 XZZZ .0000 YZZZ .0000 ZZZZ -27.8584 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -32.2177 XXXY .0000 XXXZ .0000 XXYY 4.5260 XXYZ .0000 XXZZ 27.6918 XYYY .0000 XYYZ .0000 XYZZ .0000 XZZZ .0000 YYYY 59.3540 YYYZ .0000 YYZZ -63.8799 YZZZ .0000 ZZZZ 36.1882 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Oct 3 09:51:26 2006 - ------------------------------------------------- Calculating analytic gradient of the SCF energy MacSPARTAN '04 Fast HF Program: (PowerPC(Darwin)) build 124 Job run on machine : ngmac.ch.liv.ac.uk Calculation started: Tue Oct 3 09:51:27 2006 INTERMEDIATE GRADIENT INPUT Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 8 2 S shells 4 SP shells 2 6D shells Number of basis functions: 30 Number of electrons: 16 Number of heavy atoms: 2 Number of hydrogens: 0 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 3.3 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ O 1 .0000000 .0000000 .3711951 O 2 .0000000 .0000000 -.3711951 E(HF) = -150.2574259 a.u. Memory Used: .000 Mb Reason for exit: Successful completion Fast HF Program CPU Time : 0:00:00.0 Fast HF Program Wall Time: 0:00:00.4 Gradient of SCF Energy 1 2 1 0.0000000 0.0000000 2 0.0000000 -0.0000000 3 -0.0003668 0.0003668 Max gradient component = 3.668E-04 RMS gradient = 2.118E-04 Gradient time: CPU 0.17 s wall 1.00 s ------------------------------------------------- - Entering optman on Tue Oct 3 09:51:27 2006 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 4 Coordinates (Angstroms) ATOM X Y Z 1 O .000000 .000000 -.608133 2 O .000000 .000000 .608133 Point Group: d*h Number of degrees of freedom: 1 Energy is -150.257425954 Hessian Updated using BFGS Update internal optimization with constraints (0) 1 Hessian modes will be used to form the next step Hessian Eigenvalues: .824140 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = -.00000016 Step Taken. Stepsize is .000445 Maximum Tolerance Cnvgd? Gradient .000367 .000300 NO Displacement .000445 .001200 YES Energy change -.000017 .000001 NO New Cartesian Coordinates Obtained by Inverse Iteration Displacement from previous Coordinates is: .000315 ---------------------------------------------------- Standard Nuclear Orientation (Angstroms) I Atom X Y Z ---------------------------------------------------- 1 O .000000 .000000 -.608015 2 O .000000 .000000 .608015 ---------------------------------------------------- Molecular Point Group D*h NOp =*** Largest Abelian Subgroup D2h NOp = 1 Nuclear Repulsion Energy = 27.8507505649 hartrees There are 8 alpha and 8 beta electrons ------------------------------------------------- - Entering fldman on Tue Oct 3 09:51:27 2006 - ------------------------------------------------- Applying Cartesian multipole field Component Value --------- ----- (2,0,0) 1.00000E-10 (0,2,0) 2.00000E-10 (0,0,2) -3.00000E-10 Nucleus-field energy = -0.0000000063 hartrees ------------------------------------------------- - Entering gesman on Tue Oct 3 09:51:27 2006 - ------------------------------------------------- Requested basis set is 6-31G(d) There are 8 shells and 30 basis functions A cutoff of 1.0D-09 yielded 36 shell pairs There are 519 function pairs Smallest overlap matrix eigenvalue = 7.22E-03 Multipole matrices computed through 2nd order Guess MOs from SCF MO coefficient file ------------------------------------------------- - Entering scfman on Tue Oct 3 09:51:28 2006 - ------------------------------------------------- A restricted hybrid HF-DFT SCF calculation will be performed using Pulay DIIS extrapolation Exchange: 0.2000 Hartree-Fock + 0.0800 Slater + 0.7200 Becke Correlation: 0.8100 LYP + 0.1900 VWN1RPA Using SG-1 standard quadrature grid SCF converges when DIIS error is below 1.0E-07 --------------------------------------- Cycle Energy DIIS Error --------------------------------------- 1 -150.2576950173 5.69E-05 Switching Grids 0 -> 1 2 -150.2574260228 1.40E-05 3 -150.2574260344 7.82E-06 4 -150.2574260393 1.75E-06 5 -150.2574260392 2.26E-06 6 -150.2574260395 2.68E-07 7 -150.2574260396 4.51E-09 Convergence criterion met --------------------------------------- SCF time: CPU 0.71 s wall 2.00 s ------------------------------------------------- - Entering anlman on Tue Oct 3 09:51:30 2006 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O .000000 2 O .000000 ---------------------------------------- Sum of atomic charges = .000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) .0000 Dipole Moment (Debye) X .0000 Y .0000 Z .0000 Tot .0000 Quadrupole Moments (Debye-Ang) XX -8.9750 XY .0000 YY -10.7091 XZ .0000 YZ .0000 ZZ -10.2984 Traceless Quadrupole Moments (Debye-Ang) QXX 3.0576 QYY -2.1448 QZZ -.9129 QXY .0000 QXZ .0000 QYZ .0000 Octapole Moments (Debye-Ang^2) XXX .0000 XXY .0000 XYY .0000 YYY .0000 XXZ .0000 XYZ .0000 YYZ .0000 XZZ .0000 YZZ .0000 ZZZ .0000 Traceless Octapole Moments (Debye-Ang^2) XXX .0000 YYY .0000 ZZZ .0000 XXY .0000 XXZ .0000 XYY .0000 XYZ .0000 XZZ .0000 YYZ .0000 YZZ .0000 Hexadecapole Moments (Debye-Ang^3) XXXX -5.6464 XXXY .0000 XXYY -2.1536 XYYY .0000 YYYY -7.2754 XXXZ .0000 XXYZ .0000 XYYZ .0000 YYYZ .0000 XXZZ -5.3254 XYZZ .0000 YYZZ -6.6142 XZZZ .0000 YZZZ .0000 ZZZZ -27.8509 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -32.2163 XXXY .0000 XXXZ .0000 XXYY 4.5241 XXYZ .0000 XXZZ 27.6923 XYYY .0000 XYYZ .0000 XYZZ .0000 XZZZ .0000 YYYY 59.3413 YYYZ .0000 YYZZ -63.8653 YZZZ .0000 ZZZZ 36.1731 ----------------------------------------------------------------- ------------------------------------------------- - Entering drvman on Tue Oct 3 09:51:30 2006 - ------------------------------------------------- Calculating analytic gradient of the SCF energy MacSPARTAN '04 Fast HF Program: (PowerPC(Darwin)) build 124 Job run on machine : ngmac.ch.liv.ac.uk Calculation started: Tue Oct 3 09:51:30 2006 INTERMEDIATE GRADIENT INPUT Run type: Molecular gradient (no SCF) Model: RHF/ABASIS Number of shells: 8 2 S shells 4 SP shells 2 6D shells Number of basis functions: 30 Number of electrons: 16 Number of heavy atoms: 2 Number of hydrogens: 0 Use of molecular symmetry disabled Molecular charge: 0 Spin multiplicity: 1 Memory model: direct 3.3 Mb Point Group = C1 Order = 1 Nsymop = 1 This system has 0 degrees of freedom Cartesian gradient (a.u.) Atom X Y Z ---- ------------ ------------ ------------ O 1 .0000000 .0000000 .3717237 O 2 .0000000 .0000000 -.3717237 E(HF) = -150.2574260 a.u. Memory Used: .000 Mb Reason for exit: Successful completion Fast HF Program CPU Time : 0:00:00.0 Fast HF Program Wall Time: 0:00:00.4 Gradient of SCF Energy 1 2 1 0.0000000 -0.0000000 2 -0.0000000 0.0000000 3 -0.0000045 0.0000045 Max gradient component = 4.481E-06 RMS gradient = 2.587E-06 Gradient time: CPU 0.18 s wall 2.00 s ------------------------------------------------- - Entering optman on Tue Oct 3 09:51:32 2006 - ------------------------------------------------- Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN DELOCALIZED INTERNAL COORDINATES ** Searching for a Minimum Optimization Cycle: 5 Coordinates (Angstroms) ATOM X Y Z 1 O .000000 .000000 -.608015 2 O .000000 .000000 .608015 Point Group: d*h Number of degrees of freedom: 1 Energy is -150.257426040 Hessian Updated using BFGS Update internal optimization with constraints (0) 1 Hessian modes will be used to form the next step Hessian Eigenvalues: .814073 Minimum Search - Taking Simple RFO Step Searching for Lamda that Minimizes Along All modes Value Taken Lamda = .00000000 Step Taken. Stepsize is .000006 Maximum Tolerance Cnvgd? Gradient .000004 .000300 YES Displacement .000006 .001200 YES Energy change .000000 .000001 YES Distance Matrix (Angstroms) O ( 1) O ( 2) 1.216030 ****************************** ** OPTIMIZATION CONVERGED ** ****************************** ------------------------------------------------- - Entering anlman on Tue Oct 3 09:51:32 2006 - ------------------------------------------------- Analysis of SCF Wavefunction Mulliken Net Atomic Charges Atom Charge (a.u.) ---------------------------------------- 1 O .000000 2 O .000000 ---------------------------------------- Sum of atomic charges = .000000 ----------------------------------------------------------------- Cartesian Multipole Moments ----------------------------------------------------------------- Charge (ESU x 10^10) .0000 Dipole Moment (Debye) X .0000 Y .0000 Z .0000 Tot .0000 Quadrupole Moments (Debye-Ang) XX -8.9750 XY .0000 YY -10.7091 XZ .0000 YZ .0000 ZZ -10.2984 Traceless Quadrupole Moments (Debye-Ang) QXX 3.0576 QYY -2.1448 QZZ -.9129 QXY .0000 QXZ .0000 QYZ .0000 Octapole Moments (Debye-Ang^2) XXX .0000 XXY .0000 XYY .0000 YYY .0000 XXZ .0000 XYZ .0000 YYZ .0000 XZZ .0000 YZZ .0000 ZZZ .0000 Traceless Octapole Moments (Debye-Ang^2) XXX .0000 YYY .0000 ZZZ .0000 XXY .0000 XXZ .0000 XYY .0000 XYZ .0000 XZZ .0000 YYZ .0000 YZZ .0000 Hexadecapole Moments (Debye-Ang^3) XXXX -5.6464 XXXY .0000 XXYY -2.1536 XYYY .0000 YYYY -7.2754 XXXZ .0000 XXYZ .0000 XYYZ .0000 YYYZ .0000 XXZZ -5.3254 XYZZ .0000 YYZZ -6.6142 XZZZ .0000 YZZZ .0000 ZZZZ -27.8509 Traceless Hexadecapole Moments (Debye-Ang^3) XXXX -32.2163 XXXY .0000 XXXZ .0000 XXYY 4.5241 XXYZ .0000 XXZZ 27.6923 XYYY .0000 XYYZ .0000 XYZZ .0000 XZZZ .0000 YYYY 59.3413 YYYZ .0000 YYZZ -63.8653 YZZZ .0000 ZZZZ 36.1731 ----------------------------------------------------------------- Total job wall time: 20.00 s ENDVOUTPUT