***First, we see the information pertaining to the specifics of where exactly the GAMESS job was run. In this case, it was run on a

parallel cluster architecture, of two processors, and one can also tell which directory the job was run. ----- GAMESS execution script ----- This job is running on host compute-0-0 at Wed Sep 24 18:54:27 GMT 2003 Available scratch disk space (Kbyte units) at beginning of the job is Initiating 2 compute processes for job h20_rhf Executable gamess.00.x will be run from directory /home/jpg/gamess Working scratch directory on each host will be

/home/uxgamesp/.portals/abowen/gamess/h2o_rhf/h20_rhf

Running gamess.00.x on compute-0-0 as compute process 0 Running gamess.00.x on compute-0-0 as compute process 1 Running gamess.00.x on compute-0-0 as data server 2 Running gamess.00.x on compute-0-0 as data server 3 Process initiation completed.

***Next, we see the official GAMESS banner, which is important for the authors of the software, since this identifies the source

of the computation in the case that there are subsequent issues concerning the particular results of the job, or, information

which could be needed upon publication of the resulting research study. The publication referenced here would be the one

included in the final manuscript. This banner also includes the names of the original authors of various sections of the code – typically students working on their PhD. ****************************************************** * GAMESS VERSION = 14 JAN 2003 (R2) * * FROM IOWA STATE UNIVERSITY * * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *

* M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA, * * K.A.NGUYEN, S.J.SU, T.L.WINDUS, * * TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY * * J.COMPUT.CHEM. 14, 1347-1363(1993) * ******************* PC-UNIX VERSION ****************** SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT CONTRIBUTIONS TO THE CODE:

CHRISTINE AIKENS, ROB BELL, PRADIPTA BANDYOPADHYAY, BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL CHOI, PAUL DAY, DMITRI FEDOROV, GRAHAM FLETCHER, MARK FREITAG, KURT GLAESEMANN, GRANT MERRILL, MIKE PAK, JIM SHOEMAKER, TETSUYA TAKETSUGU, SIMON WEBB. ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS: IOWA STATE UNIVERSITY: JOE IVANIC, KLAUS RUEDENBERG UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, HARUYUKI NAKANO, TAKAHITO

NAKAJIMA, TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA ODENSE UNIVERSITY: FRANK JENSEN UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH UNIVERSITY OF ALBERTA: MARIUSZ KLOBUKOWSKI UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN

MIE UNIVERSITY: HIROAKI UMEDA MICHIGAN STATE UNIVERSITY: KAROL KOWALSKI, PIOTR PIECUCH UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI

***The next section provides an abridged view of the original job input that was submitted for running with the GAMESS

executable. The lines beginning “INPUT CARD>” identify the exact lines in the input up to a certain point, at which time this information is terminated. Note also that the time/date of the execution is provided. Launching of GAMESS, reading of the

input, and processing the input data constitutes setting up the run.

GAMESS input is directed by what is called ‘dollar’ or $ groups, as noted below. The input components of directing what type

of run should be done are included in the $CONTRL group. In this case, the wavefunction type needed is a Restricted Hartree Fock, and only a single point energy is requested (as opposed to something like an optimization of a geometry)). Additional

information needed to specify the type of run includes the particular basis set. In this case, an STO-3G minimal basis set is

used. The $DATA section provides the specific molecular set up, both in terms of the symmetry type, as well as the information

necessary to construct the molecule. This could be provided as a set of Cartesian components (as here: ELEMENT ZNUM x y z), or, as a ZMATRIX.

PARALLEL VERSION RUNNING WITH 2 PROCESSORS EXECUTION OF GAMESS BEGUN Wed Sep 24 18:54:27 2003 ECHO OF THE FIRST FEW INPUT CARDS - INPUT CARD> $CONTRL SCFTYP=RHF RUNTYP=ENERGY $END INPUT CARD> $BASIS GBASIS=STO NGAUSS=3

$END

INPUT CARD>

$DATA INPUT CARD>STO-3G TEST CASE FOR

WATER INPUT CARD>CNV

2 INPUT

CARD> INPUT CARD>O 8.0 0.0 0.0

0.0 INPUT CARD>H 1.0 -0.758 0.0

0.545 INPUT CARD>

$END ..... DONE SETTING UP THE RUN .....

***This next section is important to look at as it is the interpretation of the input by the GAMESS source code. One should look at this to ensure that the defaults and user specifications were translated as the user wanted, so that the results are interpreted

correctly. Many of these things are never specified in the actual input, since they are nearly always the same values, and may be specified by the user differently in particular molecular computations only.

In is very important to take a look at the Cartesian coordinates generated by GAMESS at this point, either by inspection or with

a graphic user interface, such as provided with QMView. Particularly in the case that there is a symmetry specification in the input, and only the symmetry set given, one needs to ensure that the resulting full set of Cartesians is what you expect. Often

beginning users make mistakes here since they are not used to the symmetry specifications required by GAMESS. It is well worth checking at this point, and correcting as needed, before using valuable CPU time.

A couple additional notes – the cartesianal representation here is now in BOHR units even though the original input was in

ANGSTROMS. This is because even though the input default for entering Cartesian input information is in ANGSTROMS, the

internal computations within GAMESS use the BOHR specification.

The user is provided here with the amount of MEMORY that will be allocated to this job. Please refer to the $SYSTEM group in the manual, as typically when larger molecular computations are performed, one needs to understand how to specify the

amount of memory expected to be needed, otherwise the job could abort if the default value (shown here) is not enough. For the job run here, however, this is plenty! 1000000 WORDS OF MEMORY AVAILABLE BASIS OPTIONS ------------- GBASIS=STO IGAUSS= 3 POLAR=NONE

NDFUNC= 0 DIFFSP= F NPFUNC= 0 DIFFS= F RUN TITLE

--------- STO-3G TEST CASE FOR WATER THE POINT GROUP OF THE MOLECULE IS CNV THE ORDER OF THE PRINCIPAL AXIS IS 2 ATOM ATOMIC COORDINATES (BOHR) CHARGE X Y Z

O 8.0 0.0000000000 0.0000000000 0.0000000000 H 1.0 1.4324122987 0.0000000000 1.0299006633 H 1.0 -1.4324122987 0.0000000000 1.0299006633

***After the Cartesian coordinates are listed, the user is provided with a full set of all internuclear distances between any of

the atoms in the molecule, in matrix form. INTERNUCLEAR DISTANCES (ANGS.) ------------------------------

O H H 1 O 0.0000000 0.9335893 * 0.9335893 * 2 H 0.9335893 * 0.0000000 1.5160000 * 3 H 0.9335893 * 1.5160000 * 0.0000000 * ... LESS THAN 3.000

***This next section provides the details of the basis set. While we only have to provide a simple representation in the input

(STO-3G), as you know now, this means the use of 3 Gaussian functions to represent a Slater Type Orbital, for each atomic

orbital. Each of these atomic orbital Gaussian functions have exponents and contraction coefficients as listed. Sometimes it becomes important to scrutinize this information if one is using more than one program to do the computations, or is making

comparisons to other literature work, and either one of these indicates discrepancies. ATOMIC BASIS SET ---------------- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY

SHELL TYPE PRIMITIVE EXPONENT CONTRACTION COEFFICIENTS O 1 S 1 130.7093214 0.154328967295 1 S 2 23.8088661 0.535328142282 1 S 3 6.4436083 0.444634542185

2 L 4 5.0331513 -0.099967229187 0.155916274999 2 L 5 1.1695961 0.399512826089 0.607683718598 2 L 6 0.3803890 0.700115468880 0.391957393099 H 4 S 7 3.4252509 0.154328967295 4 S 8 0.6239137 0.535328142282 4 S 9 0.1688554 0.444634542185

***The information listed directly below is also very important information. As beginning users, you should make a habit of

looking at this information to check your intuition as to things like the charge and multiplicity of the resulting structure that was built. Also, the total number of basis functions is provided, which gives one an indication of computational size, ultimately

related to the amount of time required for the job. The number of occupied orbitals is important for a variety of reasons, and should be kept in the back of your mind, particularly when analyzing the molecular orbital results of the resulting job. TOTAL NUMBER OF BASIS SET SHELLS = 4 NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS = 7 NUMBER OF ELECTRONS = 10 CHARGE OF MOLECULE = 0 SPIN MULTIPLICITY = 1

NUMBER OF OCCUPIED ORBITALS (ALPHA) = 5 NUMBER OF OCCUPIED ORBITALS (BETA ) = 5 TOTAL NUMBER OF ATOMS = 3 THE NUCLEAR REPULSION ENERGY IS 9.4181841916

***Again, the next couple of sections provide defaults that are being used in the computation and should be quickly scanned to

ensure that these are what you really want. $CONTRL OPTIONS --------------- SCFTYP=RHF RUNTYP=ENERGY EXETYP=RUN MPLEVL= 0 CITYP =NONE CCTYP =NONE MULT = 1 ICHARG= 0 NZVAR = 0 COORD =UNIQUE ECP =NONE RELWFN=NONE LOCAL =NONE

ISPHER= -1 NOSYM = 0 MAXIT = 30 UNITS =ANGS PLTORB= F MOLPLT= F AIMPAC= F FRIEND= NPRINT= 7 IREST = 0 GEOM =INPUT NORMF = 0 NORMP = 0 ITOL = 20 ICUT = 9 INTTYP=POPLE QMTTOL= 1.0E-06 $SYSTEM OPTIONS ---------------

REPLICATED MEMORY= 1000000 WORDS (ON EVERY NODE). DISTRIBUTED MEMDDI= 0 MILLION WORDS IN AGGREGATE, MEMDDI DISTRIBUTED OVER 2 PROCESSORS IS 0 WORDS/PROCESSOR. TOTAL MEMORY REQUESTED ON EACH PROCESSOR= 1000000 WORDS. TIMLIM= 36000.0 SECONDS. COREFL=F KDIAG= 0

---------------- PROPERTIES INPUT ---------------- MOMENTS FIELD POTENTIAL DENSITY IEMOM = 1 IEFLD = 0 IEPOT = 0 IEDEN = 0 WHERE =COMASS WHERE =NUCLEI WHERE =NUCLEI WHERE =NUCLEI OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH OUTPUT=BOTH

IEMINT= 0 IEFINT= 0 IEDINT= 0 MORB = 0 EXTRAPOLATION IN EFFECT ------------------------------- INTEGRAL TRANSFORMATION OPTIONS ------------------------------- NWORD = 0 CUTOFF = 1.0E-09 MPTRAN = 0 DIRTRF = F

AOINTS =DUP ---------------------- INTEGRAL INPUT OPTIONS ----------------------

NOPK = 1 NORDER= 0 SCHWRZ= F ------------------------------------------ THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4 ------------------------------------------ DIMENSIONS OF THE SYMMETRY SUBSPACES ARE A1 = 4 A2 = 0 B1 = 2 B2 = 1

*** With that, GAMESS is completely finished with the set up of the run: The time necessary to process all of the input and default information can be seen. Note that all the way through the various components of a GAMESS run, one can monitor the

time taken to do things. This may become important for someone doing benchemark computations, or someone that has to

watch the amount of CPU time that they are using because they were only given a particular allotment.

..... DONE SETTING UP THE RUN ..... ON NODE 0, STEP CPU TIME = 0.02 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 33.33%

***Now we are ready to get to work. The first step in doing an ab initio computation requires the evaluation of the one

electron integral component of the Fock equations (see notes from class). Notice how quickly this can be done. Observe this in a set of molecules of increasing size. ******************** 1 ELECTRON INTEGRALS ******************** ...... END OF ONE-ELECTRON INTEGRALS ...... ON NODE 0, STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 28.57%

***Next, a guess has to be made of the starting orbitals. In this case, the default is used, which means that the initial guess orbitals are generated by a standard HUCKEL routine (as discussed in class). All the options used in generating this matrix

are provided here, along with the amount of time needed, and the amount of memory needed. The symmetry for the initial guess orbitals is also reported. ------------- GUESS OPTIONS ------------- GUESS =HUCKEL NORB = 0 NORDER= 0 MIX = F PRTMO = F PUNMO = F

TOLZ = 1.0E-08 TOLE = 1.0E-05 SYMDEN= F PURIFY= F INITIAL GUESS ORBITALS GENERATED BY HUCKEL ROUTINE. HUCKEL GUESS REQUIRES 2569 WORDS. SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW. BOTH SET(S). 5 ORBITALS ARE OCCUPIED ( 1 CORE ORBITALS).

2=A1 3=B1 4=A1 5=B2 6=B1 7=A1 ...... END OF INITIAL ORBITAL SELECTION ...... ON NODE 0, STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.1 SECONDS, CPU UTILIZATION IS 18.18%

*** Looking again at the FOCK equations, we see that the 2 electron integrals are required. This is more computationally

expensive than the one electron components (again, it is instructional to do a small study of this on a set of molecules of increasing size and complexity to get a rough idea of how this relationship works).

As GAMESS marches through the construction of all such 2 electron integrals, it provides a line of summary as noted. It also

tells the user how many of the total number were nonzero. -------------------- 2 ELECTRON INTEGRALS --------------------

THE -PK- OPTION IS OFF, THE INTEGRALS ARE NOT IN SUPERMATRIX FORM. STORING 15000 INTEGRALS/RECORD ON DISK, USING 12 BYTES/INTEGRAL. TWO ELECTRON INTEGRAL EVALUATION REQUIRES 59666 WORDS OF MEMORY. II,JST,KST,LST = 1 1 1 1 NREC = 1 INTLOC = 1 II,JST,KST,LST = 2 1 1 1 NREC = 1 INTLOC = 2 II,JST,KST,LST = 3 1 1 1 NREC = 1 INTLOC = 26 II,JST,KST,LST = 4 1 1 1 NREC = 1 INTLOC = 26

TOTAL NUMBER OF NONZERO TWO-ELECTRON INTEGRALS = 141 2 INTEGRAL RECORDS WERE STORED ON DISK FILE 8. ...... END OF TWO-ELECTRON INTEGRALS ..... ON NODE 0, STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 13.33%

**Once both the one electron and two electron integrals have been constructed, the Self Consistent Field process is started –

involving the minimization of the molecular orbital coefficients. Once the guess at the coefficients is made (Huckel routine above), the 1 and 2-electron integrals readied, the matrix is constructed, diagonalized and solved. This provides a new set of

coefficients (more accurate), and the process repeated again and again until the convergence criteria is met. We see in this output the one line summary of information for each of these iterations : ITER (iteration number), the TOTAL ENERGY, the E

CHANGE, or the change in energy from one step to the next, and the DENSITY CHANGE. Both the latter components of the

solving of the FOCK matrix must reach a minimum before ‘self-consistency’ is reached, and the final ENERGY determined for the specific geometry that was input. Keep in mind that this is not an ‘optimized’ geometry, but just the energy for whatever

structure was put in.

One can see here the MAXIT – or the maximum number of iterations that GAMESS will do this. In this case, the number actually required to reach self-consistency was no-where near this limit. The information below also reports to the user the

various input defulats used for the algorithmic procedure. Sometimes, if the iterations do not result in smooth decline of both the energy and the density, concergence will not be met, and a final energy will not be found. In that case, one would see a

FINAL ENERGY of 0.0, and the line by line iteration information would show bumpiness in either or both of the two values. At this point, one must try and figure out why this is happening. It could simply require more iterations, or, it could require

thinking about different options in the SCF procedure. It is always worth thinking about the chemistry that is going on to help answer such questions. It might even be the case that there was something funny about the input coordinates, or, that they

really were so far from the ‘optimal’ coordinates that a smooth convergence could not be determined at this level. -------------------------- RHF SCF CALCULATION --------------------------

NUCLEAR ENERGY = 9.4181841916 MAXIT = 30 NPUNCH= 2 EXTRAP=T DAMP=F SHIFT=F RSTRCT=F DIIS=F DEM=F SOSCF=F DENSITY MATRIX CONV= 1.00E-05 MEMORY REQUIRED FOR RHF STEP= 30441 WORDS. ITER EX DEM TOTAL ENERGY E CHANGE DENSITY CHANGE DIIS ERROR 1 0 0 -74.796397381 -74.796397381 0.601371055 0.000000000

2 1 0 -74.943496567 -0.147099186 0.181140937 0.000000000 3 2 0 -74.954855131 -0.011358563 0.061435141 0.000000000 4 3 0 -74.956097038 -0.001241907 0.021320108 0.000000000 5 0 0 -74.956270875 -0.000173837 0.015304469 0.000000000

6 1 0 -74.956304372 -0.000033497 0.001429265 0.000000000 7 2 0 -74.956305221 -0.000000849 0.000536812 0.000000000 8 3 0 -74.956305366 -0.000000145 0.000212038 0.000000000 9 4 0 -74.956305391 -0.000000026 0.000086407 0.000000000 10 5 0 -74.956305396 -0.000000005 0.000035923 0.000000000

11 6 0 -74.956305397 -0.000000001 0.000015116 0.000000000 12 7 0 -74.956305397 0.000000000 0.000006406 0.000000000

***In this case, the starting geometry provided was adequate, and a smooth convergence of both the ENERGY and DENSITY

was observed, all the way to the converence criteria limits. A FINAL ENERGY is given below. ----------------- DENSITY CONVERGED ----------------- TIME TO FORM FOCK OPERATORS= 0.0 SECONDS ( 0.0 SEC/ITER)

TIME TO SOLVE SCF EQUATIONS= 0.0 SECONDS ( 0.0 SEC/ITER) FINAL RHF ENERGY IS -74.9563053972 AFTER 12 ITERATIONS

***Because we havec now finished solving the eigenvalue/eigenvector problem (the FOCK equations), we can report the

eigenvectors, which correspond to the molecular orbitals of the molecule, and the eigenvalues, which correspond to the respective molecular orbital energies. Each of the columns in the matrix represents a particular molecular orbital in the

molecule. A good exercise at this point is to actually inspect each of these to see if you can figure out what it represents in accord to the molecule you started with – in other words, is is a bonding orbital, a lone pair, a core orbital, or what ? Note that

the vector is made up of values that are coefficients of atomic orbitals (listed in the very first column). So, if one traces with their finger down a particular molecular orbital (labeled here as ‘1’, ‘2’, etc), and tries to locate the values that are the largest,

and then moves your finger over to the left most column to see what atomic orbital this corresponds to, eventually you can determin what kind of molecular orbital that vector is. In the old days, before graphical codes, the user had to make little

schematics and detijmine these in this manner. Now days, there are graphis codes that will do this for you and you immedciately will be able to determine where the ‘density’ is greates, and what orbital is being represented.

For water, you should be able to find the O-H orbitals and the lone pair orbitals. Note also the symmetry of the orbitals. ------------ EIGENVECTORS ------------

1 2 3 4 5 -20.2331 -1.2757 -0.6371 -0.4460 -0.3898 A1 A1 B1 A1 B2 1 O 1 S 0.994061 -0.232253 0.000000 0.101524 0.000000 2 O 1 S 0.027137 0.825784 0.000000 -0.530672 0.000000 3 O 1 X 0.000000 0.000000 0.602380 0.000000 0.000000 4 O 1 Y 0.000000 0.000000 0.000000 0.000000 1.000000 5 O 1 Z 0.004436 0.133207 0.000000 0.794888 0.000000

6 H 2 S -0.006270 0.160983 0.440702 0.263348 0.000000 7 H 3 S -0.006270 0.160983 -0.440702 0.263348 0.000000 6 7 0.6219 0.7834 A1 B1 1 O 1 S -0.137550 0.000000 2 O 1 S 0.936621 0.000000

3 O 1 X 0.000000 1.016544 4 O 1 Y 0.000000 0.000000 5 O 1 Z 0.720248 0.000000 6 H 2 S -0.819015 -0.858947 7 H 3 S -0.819015 0.858947 ...... END OF RHF CALCULATION ...... ON NODE 0, STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 14.29%

***Next we are given a full decomposition of all the specific components that go into the FINAL ENERGY reported above. ----------------- ENERGY COMPONENTS ----------------- WAVEFUNCTION NORMALIZATION = 1.0000000000

ONE ELECTRON ENERGY = -122.7856928637 TWO ELECTRON ENERGY = 38.4112032749 NUCLEAR REPULSION ENERGY = 9.4181841916 ------------------ TOTAL ENERGY = -74.9563053972 ELECTRON-ELECTRON POTENTIAL ENERGY = 38.4112032749 NUCLEUS-ELECTRON POTENTIAL ENERGY = -197.4330257640 NUCLEUS-NUCLEUS POTENTIAL ENERGY = 9.4181841916

------------------ TOTAL POTENTIAL ENERGY = -149.6036382975 TOTAL KINETIC ENERGY = 74.6473329003 VIRIAL RATIO (V/T) = 2.0041390963 ...... PI ENERGY ANALYSIS ...... ENERGY ANALYSIS:

FOCK ENERGY= -45.9632881957 BARE H ENERGY= -122.7856928637 ELECTRONIC ENERGY = -84.3744905297 KINETIC ENERGY= 74.6473329003 N-N REPULSION= 9.4181841916 TOTAL ENERGY= -74.9563063380 SIGMA PART(1+2)= -76.5065014675 (K,V1,2)= 69.5898704483 -177.4191175547 31.3227456389

PI PART(1+2)= -7.8679890622 (K,V1,2)= 5.0574624520 -20.0139082094 7.0884566951 SIGMA SKELETON, ERROR= -67.0883172758 0.0000000000 MIXED PART= 0.00000E+00 0.00000E+00 0.00000E+00 0.00000E+00 ...... END OF PI ENERGY ANALYSIS ......

***Next, a couple of types of charge analysis are done and the information provided. One may or may not be interested in this

analysis, depending on the questions that are being asked in the research problem. As will be learned in class, there are a hierarchy of charge analysi that can be done, and the one performed will determine how useful this information is. Typically,

the ones shown below are of limited use for atual interpretation of the chemistry of the molecular system, particularly in

difficult cases, however, they certainly provide some sense of qualitative information, and are worth studying from time to time. --------------------------------------- MULLIKEN AND LOWDIN POPULATION ANALYSES ---------------------------------------

MULLIKEN ATOMIC POPULATION IN EACH MOLECULAR ORBITAL 1 2 3 4 5 2.000000 2.000000 2.000000 2.000000 2.000000 1 2.001586 1.597971 1.071907 1.724748 2.000000

2 -0.000793 0.201015 0.464046 0.137626 0.000000 3 -0.000793 0.201015 0.464046 0.137626 0.000000

----- POPULATIONS IN EACH AO ----- MULLIKEN LOWDIN 1 O 1 S 1.99743 1.99578 2 O 1 S 1.81131 1.64472

3 O 1 X 1.07191 1.10232 4 O 1 Y 2.00000 2.00000 5 O 1 Z 1.51557 1.52884 6 H 2 S 0.80189 0.86417 7 H 3 S 0.80189 0.86417 ----- MULLIKEN ATOMIC OVERLAP POPULATIONS ----- (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)

1 2 3 1 7.8512354 2 0.2724884 0.5790503 3 0.2724884 -0.0496448 0.5790503 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS

ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.396212 -0.396212 8.271655 -0.271655 2 H 0.801894 0.198106 0.864172 0.135828 3 H 0.801894 0.198106 0.864172 0.135828 ------------------------------- BOND ORDER AND VALENCE ANALYSIS BOND ORDER THRESHOLD=0.050 -------------------------------

BOND BOND BOND ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER ATOM PAIR DIST ORDER 1 2 0.934 0.945 1 3 0.934 0.945 TOTAL BONDED FREE ATOM VALENCE VALENCE VALENCE 1 O 1.890 1.890 0.000 2 H 0.961 0.961 0.000

3 H 0.961 0.961 0.000

***The electrostatic information below enable you to predict the dipole moment of the molecule that is being studied. It is interesting to analyze this data for a variety of basis set specific ations to see how dramatically this can change with more

sophisticated treatments. Typically it is the case that geometry is the easiest to ‘get right’ , while properties are more difficult, and may require more adequate wavefunction and/or basis set specficiations. --------------------- ELECTROSTATIC MOMENTS --------------------- POINT 1 X Y Z (BOHR) CHARGE

0.000000 0.000000 0.115261 0.00 (A.U.) DX DY DZ /D/ (DEBYE) 0.000000 0.000000 1.727117 1.727117 ...... END OF PROPERTY EVALUATION ...... ON NODE 0, STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.0 ( 0.0 MIN) TOTAL WALL CLOCK TIME= 0.2 SECONDS, CPU UTILIZATION IS 18.18% 100000 WORDS OF DYNAMIC MEMORY USED

***Finally, we are finished and we always look for the workd “NORMAL’ to make sure things were ok. However, please do not rely on the word NORMAL to ensure that the results are ‘right’, as it is certainly the case that one can run a job, obtain a

converged energy (and even a geometry when one does the geometry optimization), and it still can be completely incorrect for a

variety of reasons which will be discussed.

We see here a final reporting of the actual running of the job on the platform that was chosen, which again may become

important for benchmarking and giving one an idea of how long to expect a job of this size and this basis set and wavefunction

type to run. EXECUTION OF GAMESS TERMINATED NORMALLY Wed Sep 24 18:54:27 2003

DATA SERVER STATS: TOTAL DISTRIBUTED MEMORY USED (MEMDDI)= 0 MWORDS. FIRST DATA SERVER'S MAXIMUM MEMORY= 0 WORDS, CPU= 0.0 SECONDS. ddikick: all processes have ended gracefully. ----- accounting info ----- Wed Sep 24 18:54:30 GMT 2003 Files used on the master node compute-0-0 were: -rw-rw-r-- 1 uxgamesp uxgamesp 1620 Sep 24 18:54

/home/uxgamesp/.portals/abowen/gamess/h2o_rhf/h20_rhf/h20_rhf.dat -rw-r--r-- 1 uxgamesp uxgamesp 199 Sep 24 18:54

/home/uxgamesp/.portals/abowen/gamess/h2o_rhf/h20_rhf/h20_rhf.F05 -rw-rw-r-- 1 uxgamesp uxgamesp 180012 Sep 24 18:54

/home/uxgamesp/.portals/abowen/gamess/h2o_rhf/h20_rhf/h20_rhf.F08 -rw-rw-r-- 1 uxgamesp uxgamesp 180012 Sep 24 18:54

/home/uxgamesp/.portals/abowen/gamess/h2o_rhf/h20_rhf/h20_rhf.F08.001 -rw-rw-r-- 1 uxgamesp uxgamesp 319400 Sep 24 18:54

/home/uxgamesp/.portals/abowen/gamess/h2o_rhf/h20_rhf/h20_rhf.F10 -rw-r--r-- 1 uxgamesp uxgamesp 199 Sep 24 18:53

/home/uxgamesp/.portals/abowen/gamess/h2o_rhf/h20_rhf/h20_rhf.inp -rw-rw-r-- 1 uxgamesp uxgamesp 17899 Sep 24 18:54

/home/uxgamesp/.portals/abowen/gamess/h2o_rhf/h20_rhf/h20_rhf.log 0.066u 0.111s 0:03.39 5.0% 0+0k 0+0io 4567pf+0w compute-0-0 compute-0-0