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%!PS-Adobe-2.0
%%Creator: dvipsk 5.55a Copyright 1986, 1994 Radical Eye Software
%%Title: mopac.dvi
%%Pages: 163
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%DVIPSSource:  TeX output 1995.01.26:1734
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%%EndProlog
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760 y(I.P)m(.s)c(are)h(generally)g(more)f(accurate)i(than)f(the)g(con)o
(v)o(en)o(tional)f(I.P)m(.s.)270 818 y(The)k(p)q(oin)o(t{group)f(of)g
(the)h(system)f(is)h(iden)o(ti\014ed,)f(and)h(molecular)e(orbitals)h
(are)h(c)o(haracterized)270 868 y(b)o(y)d(irreducible)g(represen)o
(tation.)225 934 y Fi({)21 b Ff(Andreas)e(Klam)n(t)13
b Fl(Ba)o(y)o(er)h(A)o(G,)f(Q18,)g(D-5090)f(Lev)o(erkusen-Bey)o(erw)o
(e)q(rk,)k(German)o(y)m(.)270 992 y(A)k(new)f(approac)o(h)h(to)f
(dielectric)h(screening)h(in)e(solv)o(en)o(ts)h(with)f(explicit)g
(expressions)i(for)e(the)270 1042 y(screening)c(energy)g(and)f(its)g
(gradien)o(t)f(has)h(b)q(een)h(added.)137 1125 y Fg(\017)21
b Fl(Existing)13 b(F)m(unctionalities:)225 1208 y Fi({)21
b Ff(Victor)g(I.)f(Danilo)n(v)p Fl(,)15 b(Departmen)o(t)g(of)g(Quan)o
(tum)g(Bioph)o(ysics,)h(Academ)o(y)f(of)g(Sciences)i(of)270
1258 y(the)e(Ukraine,)e(Kiev)h(143,)f(Ukraine.)270 1316
y(Edited)18 b(the)g(MOP)m(A)o(C)f(7)g(Man)o(ual,)g(and)g(pro)o(vided)g
(the)h(basis)f(for)g(Section)h(6.17.2,)d(on)j(excited)270
1366 y(states.)225 1432 y Fi({)j Ff(Henry)14 b(Kurtz)c
Fl(and)h Ff(Prak)m(ashan)k(Koram)n(bath)p Fl(,)22 b(Departmen)o(t)10
b(of)h(Chemistry)m(,)f(Mem-)270 1482 y(phis)k(State)g(Univ)o(ersit)o(y)
m(,)f(Memphis)g(TN)h(38152.)270 1540 y(The)20 b(Hyp)q(erp)q
(olarizabilit)o(y)d(calculation,)i(originally)e(written)i(b)o(y)g(Prof)
g(Kurtz,)i(has)e(b)q(een)i(im-)270 1590 y(pro)o(v)o(ed)16
b(so)f(that)h(frequency)g(dep)q(enden)o(t)h(non-linear)e(optical)g
(calculations)g(can)g(b)q(e)h(p)q(erformed.)270 1640
y(\(Prak)n(ashan)e(Koram)o(bath,)e(dissertation)i(researc)o(h\))225
1706 y Fi({)21 b Ff(F)-5 b(rank)18 b(Jensen)p Fl(,)12
b(Departmen)o(t)h(of)f(Chemistry)m(,)g(Odense)i(Univ)o(ersitet,)g
(Campusv)o(ej)e(55,)g(DK{)270 1756 y(5230)h(Odense)i(M,)f(Denmark.)270
1814 y(The)g(e\016ciency)h(of)e(Bak)o(er's)i(EF)f(routine)g(has)g(b)q
(een)h(impro)o(v)o(ed.)225 1880 y Fi({)21 b Ff(John)e(M.)f(Simmie)p
Fl(,)10 b(Chemistry)j(Departmen)o(t,)g(Univ)o(ersit)o(y)h(College,)f
(Galw)o(a)o(y)m(,)e(Ireland.)270 1939 y(The)h(MOP)m(A)o(C)g(Man)o(ual)f
(has)h(b)q(een)h(completely)e(re-formatted)g(in)h(the)g(LaT)m(eX)g(do)q
(cumen)o(t)f(prepa-)270 1988 y(ration)i(system.)18 b(Equations)c(are)g
(no)o(w)g(m)o(uc)o(h)e(easier)j(to)f(read)g(and)g(to)g(understand.)225
2055 y Fi({)21 b Ff(Jorge)26 b(A.)h(Medrano)p Fl(,)21
b(5428)e(F)m(alcon)g(Ln.,)i(W)m(est)f(Chester,)j(OH)d(45069,)g(and)f
(Rob)q(erto)270 2105 y(Bo)q(c)o(hicc)o(hio)14 b(\(Univ)o(ersidad)g(de)h
(Buenos)f(Aires\).)270 2163 y(The)h(BONDS)g(function)g(has)g(b)q(een)g
(extended)i(to)d(allo)o(w)f(free)j(v)n(alence)e(and)h(other)g(quan)o
(tities)g(to)270 2213 y(b)q(e)g(calculated.)225 2279
y Fi({)21 b Ff(George)26 b(Purvis)g(I)r(I)r(I)p Fl(,)18
b(CA)o(Che)j(Scien)o(ti\014c,)g(P)m(.O.)e(Bo)o(x)h(500,)g(Deliv)o(ery)f
(Station)g(13-400,)270 2329 y(Bea)o(v)o(erton,)14 b(OR)g(97077.)270
2387 y(The)f(STO-6G)f(Gaussian)g(expansion)g(of)g(the)h(Slater)g
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2437 y(Quan)o(tum)h(Num)o(b)q(er)g(6.)18 b(These)d(expansions)f(are)g
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2520 y Fg(\017)21 b Fl(Bug-rep)q(orts/bug-\014xes:)225
2603 y Fi({)g Ff(Victor)g(I.)f(Danilo)n(v)p Fl(,)15 b(Departmen)o(t)g
(of)g(Quan)o(tum)g(Bioph)o(ysics,)h(Academ)o(y)f(of)g(Sciences)i(of)270
2653 y(the)e(Ukraine,)e(Kiev)h(143,)f(Ukraine.)270 2711
y(Sev)o(eral)k(faults)f(in)g(the)h(m)o(ulti-electron)e(con\014guration)
h(in)o(teraction)h(w)o(ere)g(iden)o(ti\014ed,)g(and)g(rec-)270
2760 y(ommendations)11 b(made)i(regarding)g(their)i(correction.)p
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1129 y(vibrational)i(sp)q(ectra,)j(thermo)q(dynamic)c(quan)o(tities,)j
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1179 y(for)f(molecules,)g(radicals,)g(ions,)h(and)f(p)q(olymers.)27
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y(to)h(in)o(terpret)h(the)f(results,)h(and)f(what)f(to)h(do)g(when)g
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b(is)f(the)i(\\sixth)e(edition".)17 b(MOP)m(A)o(C)12
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2147 y(2.)20 b(MOP)m(A)o(C)13 b(runs)g(successfully)i(on)d(normal)f
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2196 y(also)k(on)h(the)h(CDC)e(205)g(and)h(CRA)m(Y{XMP)g(\\sup)q
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2524 y Fl(1.)d(MNDO,)13 b(MINDO/3,)g(AM1,)h(and)f(PM3)h(Hamiltonians.)
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2688 y(3.)20 b(Extensiv)o(e)15 b(Con\014guration)e(In)o(teraction)196
2770 y(\(a\))21 b(100)13 b(con\014gurations)194 2835
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(is)j(used.)37 330 y Fi(Note)i(2:)21 b Fl(The)13 b(V)m(ersion)f(n)o(um)
o(b)q(er)g(is)g(a)g(constan)o(t)h(for)e(an)o(y)h(release)i(of)d(MOP)m
(A)o(C,)h(and)g(refers)i(to)e(the)h(program,)141 380
y(not)j(to)f(the)i(Hamiltonia)o(ns)c(used.)25 b(The)16
b(v)o(ersion)g(n)o(um)o(b)q(er)f(should)g(b)q(e)h(cited)h(in)e(an)o(y)g
(corresp)q(ondence)141 430 y(regarding)e(MOP)m(A)o(C.)g(Users')i(o)o
(wn)d(in-house)i(mo)q(di\014ed)e(v)o(ersions)h(of)g(MOP)m(A)o(C)g(will)
f(ha)o(v)o(e)h(a)g(\014nal)g(digit)141 480 y(di\013eren)o(t)i(from)d
(zero,)j(e.g.)i(6.01.)141 547 y(All)g(the)g(k)o(eyw)o(ords)h(used,)g
(along)e(with)h(a)g(brief)g(explanation,)g(should)g(b)q(e)h(prin)o(ted)
f(at)g(this)h(time.)26 b(If)141 597 y(a)15 b(k)o(eyw)o(ord)h(is)f(not)g
(prin)o(ted,)h(it)f(has)h(not)f(b)q(een)i(recognized)f(b)o(y)f(the)h
(program.)21 b(Keyw)o(ords)c(can)e(b)q(e)h(in)141 647
y(upp)q(er)j(or)e(lo)o(w)o(er)g(case)h(letters,)h(or)e(an)o(y)g
(mixture.)27 b(The)18 b(cryptic)g(message)f(at)g(the)h(righ)o(t)f(end)h
(of)e(the)141 697 y(lo)o(w)o(er)c(line)f(of)h(asterisks)h(indicates)f
(the)h(n)o(um)o(b)q(er)e(of)g(hea)o(vy)h(and)g(ligh)o(t)f(atoms)f(this)
i(v)o(ersion)h(of)e(MOP)m(A)o(C)141 746 y(is)j(con\014gured)h(for.)37
832 y Fi(Note)h(3:)21 b Fl(Symmetry)10 b(information)e(is)k(output)g
(to)g(allo)o(w)e(the)i(user)h(to)e(v)o(erify)h(that)g(the)g(requested)i
(symmetry)141 881 y(functions)g(ha)o(v)o(e)g(in)f(fact)h(b)q(een)h
(recognized)g(and)f(used.)37 967 y Fi(Note)i(4:)21 b
Fl(The)13 b(data)f(for)g(this)h(example)e(used)j(a)e(mixture)f(of)h
(atomic)f(n)o(um)o(b)q(ers)h(and)h(c)o(hemical)e(sym)o(b)q(ols,)g(but)
141 1016 y(the)k(in)o(ternal)e(co)q(ordinate)h(output)h(is)e(consisten)
o(tly)i(in)e(c)o(hemical)g(sym)o(b)q(ols.)141 1084 y(The)i(atoms)d(in)h
(the)i(system)f(are,)f(in)h(order:)191 1169 y Fg(\017)21
b Fl(A)o(tom)12 b(1,)h(an)h(o)o(xygen)f(atom;)f(this)i(is)g(de\014ned)g
(as)g(b)q(eing)g(at)g(the)h(origin.)191 1237 y Fg(\017)21
b Fl(A)o(tom)11 b(2,)i(the)g(carb)q(on)h(atom.)i(De\014ned)d(as)g(b)q
(eing)g(1.2)f(Angstroms)h(from)e(the)j(o)o(xygen)f(atom,)d(it)j(is)233
1287 y(lo)q(cated)h(in)f(the)i(+x)f(direction.)k(This)c(distance)g(is)g
(mark)o(ed)f(for)g(optimization.)191 1354 y Fg(\017)21
b Fl(A)o(tom)11 b(3,)i(a)g(h)o(ydrogen)g(atom.)j(It)d(is)g(de\014ned)h
(as)g(b)q(eing)f(1.1)f(Angstroms)g(from)g(the)i(carb)q(on)f(atom,)233
1404 y(and)g(making)d(an)j(angle)g(of)g(120)f(degrees)j(with)e(the)h(o)
o(xygen)f(atom.)j(The)d(asterisks)i(indicate)e(that)233
1454 y(the)h(b)q(ond)g(length)g(and)g(angle)f(are)h(b)q(oth)g(to)g(b)q
(e)h(optimized.)191 1521 y Fg(\017)21 b Fl(A)o(tom)15
b(4,)h(a)h(h)o(ydrogen)g(atom.)24 b(The)18 b(b)q(ond)e(length)h
(supplied)g(has)g(b)q(een)h(o)o(v)o(erwritten)f(with)f(the)233
1571 y(symmetry-de\014ned)g(C-H)g(b)q(ond)h(length.)27
b(A)o(tom)16 b(4)g(is)h(de\014ned)h(as)f(b)q(eing)g(1.1)1510
1564 y(\027)1510 1571 y(A)g(from)e(atom)g(2,)233 1621
y(making)d(a)j(b)q(ond-angle)f(of)h(120)f(degrees)j(with)d(atom)f(1,)i
(and)g(a)f(dihedral)h(angle)g(of)f(180)g(degrees)233
1671 y(with)f(atom)f(3.)233 1729 y(None)j(of)e(the)j(co)q(ordinates)f
(of)f(atom)f(4)h(are)h(mark)o(ed)e(for)h(optimization.)k(The)d(b)q
(ond-length)f(and)233 1779 y(angle)j(are)h(symmetry-de\014ned)f(b)o(y)h
(atom)e(3,)i(and)g(the)g(dihedral)g(is)g(group-theory)g(symmetry-)233
1829 y(de\014ned)d(as)f(b)q(eing)f(180)h(degrees.)19
b(\(The)c(molecule)d(is)i(\015at.\))37 1914 y Fi(Note)i(5:)21
b Fl(The)14 b(cartesian)h(co)q(ordinates)f(are)h(calculated)f(as)g
(follo)o(ws:)141 1982 y(Stage)20 b(1:)29 b(The)20 b(co)q(ordinate)g(of)
g(the)g(\014rst)g(atom)e(is)i(de\014ned)g(as)g(b)q(eing)g(at)f(the)i
(origin)d(of)h(cartesian)141 2032 y(space,)d(while)f(the)h(co)q
(ordinate)g(of)e(the)i(second)h(atom)c(is)i(de\014ned)i(as)e(b)q(eing)g
(displaced)h(b)o(y)f(its)g(de\014ned)141 2081 y(b)q(ond)f(length)g
(along)f(the)i(p)q(ositiv)o(e)f(x-axis.)j(The)e(co)q(ordinate)f(of)g
(the)g(third)h(atom)d(is)i(de\014ned)h(as)f(b)q(eing)141
2131 y(displaced)f(b)o(y)f(its)g(b)q(ond)g(length)h(in)e(the)i(x-y)f
(plane,)g(from)f(either)i(atom)d(1)i(or)g(2)g(as)h(de\014ned)g(in)f
(the)h(data,)141 2181 y(or)k(from)e(atom)f(2)j(if)e(no)i(n)o(um)o(b)q
(ering)e(is)h(giv)o(en.)26 b(The)17 b(angle)f(it)g(mak)o(es)f(with)i
(atoms)e(1)h(and)g(2)g(is)h(that)141 2231 y(giv)o(en)d(b)o(y)f(its)h(b)
q(ond)g(angle.)141 2298 y(The)k(dihedral,)g(whic)o(h)g(\014rst)g(app)q
(ears)g(in)g(the)g(fourth)f(atom,)g(is)g(de\014ned)i(according)e(to)h
(the)g(IUP)m(A)o(C)141 2348 y(con)o(v)o(en)o(tion.)g(Note:)h(This)14
b(is)f(di\013eren)o(t)i(from)e(previous)h(v)o(ersions)g(of)g(MNDO)g
(and)g(MINDO/3,)f(where)141 2398 y(the)i(dihedral)e(had)h(the)h(opp)q
(osite)f(c)o(hiralit)o(y)e(to)i(that)g(de\014ned)h(b)o(y)f(the)g(IUP)m
(A)o(C)g(con)o(v)o(en)o(tion.)141 2465 y(Stage)k(2:)24
b(An)o(y)18 b(dumm)o(y)c(atoms)i(are)i(remo)o(v)o(ed.)27
b(As)18 b(this)f(particular)g(system)h(con)o(tains)f(no)g(dumm)o(y)141
2515 y(atoms,)12 b(nothing)h(is)h(done.)37 2601 y Fi(Note)i(6:)21
b Fl(The)15 b(in)o(teratomic)d(distances)j(are)g(output)f(for)g(the)h
(user's)g(advice,)f(and)g(a)f(simple)g(c)o(hec)o(k)i(made)e(to)141
2650 y(insure)i(that)f(the)g(smallest)f(in)o(teratomic)f(distance)j(is)
f(greater)h(than)e(0)p Fh(:)p Fl(8)1313 2643 y(\027)1313
2650 y(A.)37 2736 y Fi(Note)j(7:)21 b Fl(The)13 b(geometry)e(is)h
(optimized)f(in)h(a)g(series)h(of)f(cycles,)h(eac)o(h)g(cycle)g
(consisting)f(of)g(a)g(line)g(searc)o(h)h(and)141 2785
y(calculation)i(of)h(the)h(gradien)o(ts.)25 b(The)16
b(time)f(giv)o(en)h(is)g(the)h(cpu)g(time)d(for)i(the)h(cycle;)h(time)c
(left)i(is)g(the)141 2835 y(total)f(time)f(requested)j(\(here)g(100)e
(seconds\))h(less)g(the)g(cpu)g(time)e(since)i(the)g(start)g(of)f(the)h
(calculation)p eop
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53 59 bop 75 35 a Fi(4.2)16 b(MOP)l(A)o(C)g(output)d(for)i(test-data)g
(\014le)f(MNRSD1)p 75 51 1763 2 v 179 195 a Fl(\(whic)o(h)g(is)g
(earlier)g(than)g(the)h(start)g(of)e(the)i(\014rst)g(cycle!\).)k(These)
c(times)f(can)g(v)n(ary)g(sligh)o(tly)e(from)h(cycle)179
245 y(to)i(cycle)h(due)g(to)g(di\013eren)o(t)g(options)f(b)q(eing)g
(used,)i(for)e(example)f(whether)j(or)e(not)h(t)o(w)o(o)e(or)i(more)e
(SCF)179 295 y(calculations)g(need)i(to)e(b)q(e)i(done)f(to)g(ensure)h
(that)f(the)g(heat)g(of)g(formation)d(is)i(lo)o(w)o(ered.)21
b(The)16 b(gradien)o(t)179 345 y(is)e(the)g(scalar)g(length)g(in)f(k)o
(cal/mole/Angstrom)d(of)k(the)g(gradien)o(t)g(v)o(ector.)75
428 y Fi(Note)i(8:)k Fl(A)o(t)15 b(the)f(end)h(of)e(the)i(BF)o(GS)f
(geometry)f(optimization)e(a)j(message)f(is)h(giv)o(en)g(whic)o(h)g
(indicates)g(ho)o(w)179 477 y(the)j(optimization)e(ended.)28
b(All)16 b(\\normal")e(termination)i(messages)h(con)o(tain)f(the)i(w)o
(ord)f(\\satis\014ed";)179 527 y(other)d(terminations)e(ma)o(y)f(giv)o
(e)i(acceptable)i(results,)f(but)f(more)g(care)h(should)f(b)q(e)h(tak)o
(en,)f(particularly)179 577 y(regarding)h(the)g(gradien)o(t)g(v)o
(ector.)75 660 y Fi(Notes)h(9,)h(10:)21 b Fl(The)c(k)o(eyw)o(ords)f
(used,)h(titles)g(and)e(commen)o(ts)g(are)h(repro)q(duced)i(here)g(to)e
(remind)f(the)h(user)179 710 y(of)d(the)i(name)d(of)i(the)g
(calculation.)75 793 y Fi(Notes)h(11,)h(12:)21 b Fl(Tw)o(o)11
b(messages)h(are)g(giv)o(en)f(here.)18 b(The)13 b(\014rst)f(is)f(a)h
(reminder)f(of)g(ho)o(w)g(the)h(geometry)f(w)o(as)h(ob-)179
843 y(tained,)i(whether)i(from)d(the)i(Bro)o(yden{Fletc)o
(her{Goldfarb{Shanno,)f(Eigen)o(v)o(ector)i(F)m(ollo)o(wing,)11
b(Bar-)179 892 y(tel's)k(or)h(the)g(McIv)o(er{Komornic)o(ki)e(metho)q
(ds.)23 b(F)m(or)15 b(an)o(y)g(further)i(results)g(to)e(b)q(e)h(prin)o
(ted)g(the)g(second)179 942 y(message)d(m)o(ust)g(b)q(e)i(as)f(sho)o
(wn;)f(when)i(no)e(SCF)h(is)g(obtained)g(no)f(results)i(will)e(b)q(e)h
(prin)o(ted.)75 1025 y Fi(Note)i(13:)k Fl(Again,)10 b(the)h(results)h
(are)f(headed)g(with)f(either)i(MNDO)e(or)h(MINDO/3)f(banners,)i(and)e
(the)h(v)o(ersion)179 1075 y(n)o(um)o(b)q(er.)17 b(The)d(date)h(has)f
(b)q(een)h(mo)o(v)o(ed)d(to)i(b)q(elo)o(w)f(the)i(v)o(ersion)f(n)o(um)o
(b)q(er)f(for)h(con)o(v)o(enience.)75 1158 y Fi(Note)i(14:)k
Fl(The)13 b(total)f(energy)h(of)f(the)h(system)f(is)g(the)h(addition)f
(of)f(the)i(electronic)h(and)e(n)o(uclear)h(terms.)k(The)179
1208 y(heat)c(of)f(formation)e(is)j(relativ)o(e)g(to)f(the)i(elemen)o
(ts)e(in)h(their)g(standard)g(state.)19 b(The)13 b(I.P)m(.)f(is)g(the)i
(negativ)o(e)179 1258 y(of)h(the)h(energy)h(lev)o(el)e(of)g(the)i
(highest)f(o)q(ccupied,)h(or)e(highest)h(partially)f(o)q(ccupied)h
(molecular)e(orbital)179 1308 y(\(in)f(accordance)j(with)d(Ko)q
(opmans')f(theorem\).)75 1391 y Fi(Note)k(15:)k Fl(Advice)15
b(on)e(time)g(required)i(for)e(the)i(calculation.)i(This)d(is)g(ob)o
(viously)e(useful)i(in)g(estimating)e(the)179 1440 y(times)h(required)i
(for)e(other)i(systems.)75 1523 y Fi(Note)h(16:)k Fl(The)d(fully)d
(optimized)h(geometry)g(is)g(prin)o(ted)i(here.)25 b(If)15
b(a)h(parameter)f(is)h(not)g(mark)o(ed)f(for)g(opti-)179
1573 y(mization,)c(it)i(will)g(not)h(b)q(e)g(c)o(hanged)g(unless)h(it)f
(is)f(a)h(symmetry-related)f(parameter.)75 1656 y Fi(Note)j(17:)k
Fl(The)12 b(ro)q(ots)f(are)h(the)g(eigen)o(v)n(alues)f(or)g(energy)h
(lev)o(els)f(in)g(electron)h(v)o(olts)f(of)f(the)i(molecular)e
(orbitals.)179 1706 y(There)16 b(are)f(six)f(\014lled)g(lev)o(els,)h
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(lone-pair)h(on)i(o)o(xygen.)k(The)179 1806 y(eigen)o(v)o(ectors)e
(form)d(an)i(orthonormal)d(set.)75 1889 y Fi(Note)16
b(18:)k Fl(The)d(c)o(harge)f(on)g(an)g(atom)e(is)i(the)g(sum)f(of)h
(the)g(p)q(ositiv)o(e)g(core)h(c)o(harge;)g(for)e(h)o(ydrogen,)h(carb)q
(on,)179 1939 y(and)c(o)o(xygen)f(these)j(n)o(um)o(b)q(ers)d(are)i
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(negativ)o(e)g(of)g(the)g(n)o(um)o(b)q(er)179 1988 y(of)i(v)n(alence)h
(electrons,)g(or)g(atom)e(electron)j(densit)o(y)f(on)f(the)h(atom,)e
(here)j(1.0010,)c(3.7079,)h(and)h(6.2902)179 2038 y(resp)q(ectiv)o(ely)
m(.)75 2121 y Fi(Note)i(19:)k Fl(The)g(dip)q(ole)e(is)h(the)h(scalar)f
(of)g(the)g(dip)q(ole)g(v)o(ector)h(in)e(cartesian)i(co)q(ordinates.)34
b(The)20 b(comp)q(o-)179 2171 y(nen)o(ts)15 b(of)f(the)h(v)o(ector)g
(co)q(e\016cien)o(ts)h(are)f(the)g(p)q(oin)o(t-c)o(harge)f(dip)q(ole)g
(and)h(the)g(h)o(ybridization)e(dip)q(ole.)19 b(In)179
2221 y(formaldeh)o(yde)12 b(there)j(is)f(no)g(z-dip)q(ole)f(since)i
(the)f(molecule)f(is)h(\015at.)75 2304 y Fi(Note)i(20:)k
Fl(MNDO)h(AM1,)g(PM3,)g(and)f(MINDO/3)f(all)g(use)i(the)g(Coulson)e
(densit)o(y)h(matrix.)35 b(Only)20 b(the)179 2354 y(diagonal)13
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(alence)f(orbital)f(electron)j(p)q(opulations,)d(will)179
2403 y(b)q(e)g(prin)o(ted,)g(unless)h(the)f(k)o(eyw)o(ord)g(DENSITY)g
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(result)i(of)e(user)i(requests:)126 2578 y(1.)20 b(The)14
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(the)i(executable,)f(is)g(prin)o(ted.)126 2661 y(2.)20
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p eop
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54 60 bop 1600 35 a Fi(Examples)p 37 51 1763 2 v eop
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55 61 bop 75 506 a Fp(Chapter)34 b(5)75 714 y Fj(T)-10
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b(the)h(\014rst)g(t)o(w)o(o)f(lines)g(are)179 1210 y(remo)o(v)o(ed,)d
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(frequencies)i(of)f(a)g(highly)f(excited)i(dication)e(of)h(methane)f
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(symmetry)d(\(to)i(a)o(v)o(oid)e(the)i(Jahn-)179 1391
y(T)m(eller)g(e\013ects\).)126 1473 y(3.)20 b(Illustration)c(of)g(the)h
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(3)126 1605 y(4.)20 b(Illustration)13 b(of)g(Gaussian)g(Z-matrix)g
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(F)m(ollo)o(wing,)d(to)j(lo)q(cate)g(a)f(transition)h(state.)126
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%%Page: 72 79
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%%Page: 73 80
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%%Page: 74 81
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%%Page: 75 82
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2347 y Fe(Chemical)20 b(Symbol)217 b(Equivalent)20 b(to)293
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1440 y(AXIS)195 b(RSP)75 1490 y(BABBBC)75 1540 y(BABBCD)75
1590 y(BANGLE)75 1640 y(BFN)75 1689 y(BINTGS)75 1739
y(BKRSAV)151 b(GEOUT)75 1789 y(BONDS)173 b(VECPRT)21
b(MPCBDS)75 1839 y(BRLZON)151 b(CDIAG)43 b(DOFS)75 1889
y(CALPAR)75 1939 y(CAPCOR)75 1988 y(CDIAG)173 b(ME08A)43
b(EC08C)64 b(SORT)75 2038 y(CHRGE)75 2088 y(CNVG)75 2138
y(COE)75 2188 y(COMPFG)151 b(SETUPG)21 b(SYMTRY)42 b(GMETRY)h(TIMER)f
(HCORE)h(ITER)358 2237 y(DIHED)g(DERIV)64 b(MECIP)75
2287 y(DANG)75 2337 y(DATIN)173 b(UPDATE)43 b(MOLDAT)f(CALPAR)75
2387 y(DCART)173 b(ANALYT)43 b(DHC)108 b(DIHED)75 2437
y(DELMOL)151 b(ROTAT)75 2487 y(DELRI)75 2536 y(DENROT)g(GMETRY)43
b(COE)75 2586 y(DENSIT)75 2636 y(DEPVAR)75 2686 y(DERI0)75
2736 y(DERI1)173 b(TIMER)65 b(DHCORE)42 b(SCOPY)h(DFOCK2)20
b(SUPDOT)h(MTXM)64 b(MXM)358 2785 y(DIJKL1)43 b(MECID)64
b(MECIH)43 b(SUPDOT)20 b(TIMER)75 2835 y(DERI2)173 b(DERI21)43
b(DERI22)f(MXM)87 b(OSINV)42 b(MTXM)65 b(SCOPY)42 b(DERI23)p
eop
%%Page: 130 137
130 136 bop 1214 35 a Fi(Subrouti)o(ne)13 b(calls)h(in)h(MOP)l(A)o(C)p
37 51 1763 2 v 321 195 a Fe(DIJKL2)42 b(MECID)64 b(MECIH)43
b(SUPDOT)37 245 y(DERI21)152 b(MTXMC)64 b(HQRII)g(MXM)37
295 y(DERI22)152 b(MXM)108 b(MXMT)86 b(FOCK2)43 b(FOCK1)g(SUPDOT)37
345 y(DERI23)152 b(SCOPY)37 394 y(DERITR)g(SYMTRY)42
b(GMETRY)g(HCORE)h(ITER)65 b(DERIV)42 b(DERNVO)g(DCART)321
444 y(JCARIN)g(MXM)108 b(GEOUT)43 b(DERITR)37 494 y(DERNVO)152
b(DERI0)64 b(DERI1)g(DERI2)37 544 y(DERS)37 594 y(DFOCK2)152
b(JAB)108 b(KAB)37 643 y(DFPSAV)152 b(XYZINT)42 b(GEOUT)37
693 y(DHC)218 b(H1ELEC)42 b(ROTATE)g(SOLROT)h(FOCK2)37
743 y(DHCORE)152 b(H1ELEC)42 b(ROTATE)37 793 y(DIAG)196
b(EPSETA)37 843 y(DIAGI)37 892 y(DIAT)g(COE)108 b(GOVER)64
b(DIAT2)37 942 y(DIAT2)174 b(SET)37 992 y(DIHED)g(DANG)37
1042 y(DIIS)196 b(SPACE)64 b(VECPRT)42 b(MINV)37 1092
y(DIJKL1)152 b(FORMXY)37 1142 y(DIJKL2)37 1191 y(DIPIND)g(CHRGE)64
b(GMETRY)37 1241 y(DIPOLE)37 1291 y(DOFS)37 1341 y(DRC)218
b(GMETRY)42 b(COMPFG)g(PRTDRC)37 1391 y(DRCOUT)37 1440
y(EA08C)174 b(EA09C)37 1490 y(EA09C)37 1540 y(EC08C)g(EA08C)37
1590 y(EF)240 b(BKRSAV)42 b(COMPFG)g(BKRSAV)h(UPDHES)f(HQRII)h(FORMD)f
(SYMTRY)37 1640 y(ENPART)37 1689 y(EPSETA)37 1739 y(EXCHNG)37
1789 y(FFHPOL)152 b(COMPFG)42 b(DIPIND)64 b(VECPRT)43
b(RSP)86 b(MATOUT)37 1839 y(FLEPO)174 b(DFPSAV)42 b(COMPFG)64
b(SCOPY)h(GEOUT)42 b(SUPDOT)h(LINMIN)f(DIIS)37 1889 y(FMAT)196
b(FORSAV)42 b(COMPFG)64 b(CHRGE)37 1939 y(FOCK2)174 b(JAB)108
b(KAB)37 1988 y(FOCK2D)37 2038 y(FORCE)174 b(GMETRY)42
b(COMPFG)64 b(NLLSQ)h(FLEPO)42 b(WRITE)65 b(XYZINT)42
b(AXIS)321 2088 y(FMAT)86 b(VECPRT)64 b(FRAME)h(RSP)86
b(MATOUT)43 b(FREQCY)f(MATOUT)321 2138 y(DRC)108 b(ANAVIB)64
b(THERMO)37 2188 y(FORMD)174 b(OVERLP)37 2237 y(FORMXY)37
2287 y(FORSAV)37 2337 y(FRAME)g(AXIS)37 2387 y(FREQCY)152
b(BRLZON)42 b(FRAME)86 b(RSP)37 2437 y(GEOUT)174 b(XYZINT)42
b(WRTTXT)64 b(CHRGE)37 2487 y(GEOUTG)152 b(XXX)37 2536
y(GETDAT)37 2586 y(GETGEG)g(GETVAL)42 b(GETVAL)64 b(GETVAL)37
2636 y(GETGEO)152 b(GEOUT)64 b(NUCHAR)g(XYZINT)37 2686
y(GETSYM)37 2736 y(GETTXT)152 b(UPCASE)37 2785 y(GMETRY)g(GEOUT)37
2835 y(GOVER)p eop
%%Page: 131 138
131 137 bop 75 35 a Fi(Subrouti)o(ne)13 b(calls)h(in)h(MOP)l(A)o(C)p
75 51 1763 2 v 75 195 a Fe(GRID)195 b(DFPSAV)43 b(FLEPO)86
b(GEOUT)42 b(WRTTXT)75 245 y(H1ELEC)151 b(DIAT)75 295
y(HADDON)g(DEPVAR)75 345 y(HCORE)173 b(H1ELEC)43 b(ROTATE)64
b(SOLROT)20 b(VECPRT)75 394 y(HELECT)75 444 y(HQRII)75
494 y(IJKL)195 b(PARTXY)75 544 y(INTERP)151 b(HQRII)65
b(SCHMIT)f(SCHMIB)42 b(SPLINE)75 594 y(ITER)195 b(EPSETA)43
b(VECPRT)64 b(FOCK2)g(FOCK1)43 b(WRITE)f(INTERP)h(PULAY)358
643 y(HQRII)65 b(DIAG)108 b(MATOUT)42 b(SWAP)65 b(DENSIT)20
b(CNVG)75 693 y(JAB)75 743 y(JCARIN)151 b(SYMTRY)43 b(GMETRY)75
793 y(KAB)75 843 y(LINMIN)151 b(COMPFG)43 b(EXCHNG)75
892 y(LOCAL)173 b(MATOUT)75 942 y(LOCMIN)151 b(COMPFG)43
b(EXCHNG)75 992 y(MNDO)195 b(GETDAT)43 b(READ)f(MOLDAT)h(DATIN)64
b(REACT1)42 b(GRID)87 b(PATHS)358 1042 y(PATHK)65 b(FORCE)20
b(DRC)109 b(NLLSQ)64 b(COMPFG)42 b(POWSQ)65 b(EF)358
1092 y(FLEPO)g(WRITE)20 b(POLAR)75 1142 y(MAMULT)75 1191
y(MATOUT)75 1241 y(ME08A)173 b(ME08B)75 1291 y(ME08B)75
1341 y(MECI)195 b(IJKL)87 b(PERM)42 b(MECIH)65 b(VECPRT)42
b(HQRII)64 b(MATOUT)75 1391 y(MECIH)75 1440 y(MECIP)173
b(MXM)75 1490 y(MINV)75 1540 y(MOLDAT)151 b(REFER)43
b(GMETRY)20 b(VECPRT)75 1590 y(MOLVAL)75 1640 y(MPCBDS)75
1689 y(MPCPOP)75 1739 y(MPCSYB)75 1789 y(MTXM)75 1839
y(MTXMC)173 b(MXM)75 1889 y(MULLIK)151 b(RSP)87 b(GMETRY)42
b(MULT)h(DENSIT)f(VECPRT)75 1939 y(MULT)75 1988 y(MXM)75
2038 y(MXMT)75 2088 y(NLLSQ)173 b(PARSAV)21 b(COMPFG)42
b(GEOUT)h(LOCMIN)f(PARSAV)75 2138 y(NUCHAR)75 2188 y(OSINV)75
2237 y(OVERLP)75 2287 y(PARSAV)151 b(XYZINT)43 b(GEOUT)75
2337 y(PARTXY)151 b(FORMXY)75 2387 y(PATHK)173 b(DFPSAV)43
b(FLEPO)f(GEOUT)h(WRTTXT)75 2437 y(PATHS)173 b(DFPSAV)43
b(FLEPO)f(WRITE)75 2487 y(PERM)75 2536 y(POLAR)173 b(GMETRY)43
b(AXIS)64 b(COMPFG)43 b(FFHPOL)75 2586 y(POWSAV)151 b(XYZINT)43
b(GEOUT)75 2636 y(POWSQ)173 b(POWSAV)43 b(COMPFG)f(VECPRT)g(RSP)87
b(SEARCH)75 2686 y(PRTDRC)151 b(CHRGE)65 b(XYZINT)42
b(QUADR)75 2736 y(PULAY)173 b(MAMULT)43 b(OSINV)75 2785
y(QUADR)75 2835 y(REACT1)151 b(GETGEO)43 b(SYMTRY)f(GEOUT)h(GMETRY)f
(FLEPO)g(COMPFG)65 b(WRITE)p eop
%%Page: 132 139
132 138 bop 1214 35 a Fi(Subrouti)o(ne)13 b(calls)h(in)h(MOP)l(A)o(C)p
37 51 1763 2 v 37 195 a Fe(READ)196 b(GETTXT)42 b(GETGEG)g(GETGEO)21
b(DATE)86 b(GEOUT)43 b(WRTKEY)f(GETSYM)321 245 y(SYMTRY)g(NUCHAR)g
(WRTTXT)21 b(GMETRY)37 295 y(REFER)37 345 y(REPP)37 394
y(ROTAT)37 444 y(ROTATE)174 b(REPP)37 494 y(RSP)240 b(EPSETA)42
b(TRED3)g(TQLRAT)h(TQL2)g(TRBAK3)37 544 y(SAXPY)37 594
y(SCHMIB)37 643 y(SCHMIT)37 693 y(SCOPY)37 743 y(SEARCH)174
b(COMPFG)37 793 y(SECOND)37 843 y(SET)240 b(AINTGS)64
b(BINTGS)37 892 y(SETUPG)37 942 y(SOLROT)174 b(ROTATE)37
992 y(SORT)37 1042 y(SPACE)37 1092 y(SPLINE)g(BFN)37
1142 y(SUPDOT)37 1191 y(SWAP)37 1241 y(SYMTRY)g(HADDON)37
1291 y(THERMO)37 1341 y(TIMCLK)37 1391 y(TIMER)37 1440
y(TIMOUT)37 1490 y(TQL2)37 1540 y(TQLRAT)37 1590 y(TRBAK3)37
1640 y(TRED3)37 1689 y(UPCASE)37 1739 y(UPDATE)37 1789
y(UPDHES)37 1839 y(VECPRT)37 1889 y(WRITE)196 b(DATE)64
b(WRTTXT)42 b(GEOUT)h(DERIV)64 b(TIMOUT)21 b(SYMTRY)42
b(GMETRY)21 b(GEOUT)343 1939 y(VECPRT)f(MATOUT)42 b(CHRGE)h(BRLZON)f
(MPCSYB)21 b(DENROT)42 b(MOLVAL)21 b(BONDS)343 1988 y(LOCAL)42
b(ENPART)g(MULLIK)21 b(MPCPOP)42 b(GEOUTG)37 2038 y(WRTKEY)37
2088 y(WRTTXT)37 2138 y(XXX)37 2188 y(XYZGEO)174 b(BANGLE)42
b(DIHED)37 2237 y(XYZINT)174 b(DIHED)42 b(BANGLE)g(XYZGEO)100
2312 y Fl(A)14 b(list)f(of)g(subroutines)i(called)f(b)o(y)g(v)n(arious)
f(segmen)o(ts)h(\(the)g(in)o(v)o(erse)h(of)e(the)i(\014rst)f(list\))37
2387 y Fe(Subroutine)216 b(Called)21 b(by)37 2437 y(AABABC)108
b(MECIH)37 2487 y(AABACD)g(MECIH)37 2536 y(AABBCD)g(MECIH)37
2586 y(AINTGS)g(SET)37 2636 y(ANALYT)g(DCART)37 2686
y(ANAVIB)g(FORCE)37 2736 y(AXIS)152 b(FORCE)130 b(FRAME)g(POLAR)37
2785 y(BABBBC)108 b(MECIH)37 2835 y(BABBCD)g(MECIH)p
eop
%%Page: 133 140
133 139 bop 75 35 a Fi(Subrouti)o(ne)13 b(calls)h(in)h(MOP)l(A)o(C)p
75 51 1763 2 v 75 195 a Fe(BANGLE)108 b(XYZGEO)f(XYZINT)75
245 y(BFN)174 b(SPLINE)75 295 y(BINTGS)108 b(SET)75 345
y(BKRSAV)g(EF)75 394 y(BONDS)130 b(WRITE)75 444 y(BRLZON)108
b(FREQCY)f(WRITE)75 494 y(CALPAR)h(DATIN)75 544 y(CAPCOR)g(ITER)75
594 y(CDIAG)130 b(BRLZON)75 643 y(CHRGE)g(DIPIND)107
b(FMAT)152 b(GEOUT)130 b(PRTDRC)108 b(WRITE)75 693 y(CNVG)152
b(ITER)75 743 y(COE)174 b(DENROT)107 b(DIAT)75 793 y(COMPFG)h(DRC)173
b(EF)196 b(FFHPOL)108 b(FLEPO)130 b(FMAT)315 843 y(FORCE)f(LINMIN)108
b(LOCMIN)g(MNDO)152 b(NLLSQ)315 892 y(POLAR)129 b(POWSQ)h(REACT1)108
b(SEARCH)75 942 y(DANG)152 b(DIHED)75 992 y(DATIN)130
b(MNDO)75 1042 y(DCART)g(DERITR)75 1092 y(DELMOL)108
b(ANALYT)75 1142 y(DELRI)130 b(ANALYT)75 1191 y(DENROT)108
b(WRITE)75 1241 y(DENSIT)g(ITER)151 b(MULLIK)75 1291
y(DEPVAR)108 b(HADDON)75 1341 y(DERI0)130 b(DERNVO)75
1391 y(DERI1)g(DERNVO)75 1440 y(DERI2)g(DERI2)f(DERNVO)75
1490 y(DERI21)108 b(DERI2)75 1540 y(DERI22)g(DERI2)75
1590 y(DERI23)g(DERI2)75 1640 y(DERITR)g(DERITR)75 1689
y(DERNVO)g(DERITR)75 1739 y(DERS)152 b(ANALYT)75 1789
y(DFOCK2)108 b(DERI1)75 1839 y(DFPSAV)g(FLEPO)129 b(GRID)152
b(PATHK)130 b(PATHS)75 1889 y(DHC)174 b(DCART)129 b(DERI1)75
1939 y(DHCORE)108 b(DERI1)75 1988 y(DIAG)152 b(DERI21)107
b(ITER)75 2038 y(DIAGI)130 b(DERI21)75 2088 y(DIAT)152
b(DIAT)f(H1ELEC)75 2138 y(DIAT2)130 b(DIAT)75 2188 y(DIHED)g(COMPFG)107
b(DCART)130 b(XYZGEO)108 b(XYZINT)75 2237 y(DIIS)152
b(FLEPO)75 2287 y(DIJKL1)108 b(DERI1)75 2337 y(DIJKL2)g(DERI2)75
2387 y(DIPIND)g(FFHPOL)75 2437 y(DIPOLE)g(FMAT)151 b(WRITE)75
2487 y(DOFS)h(BRLZON)75 2536 y(DRC)174 b(FORCE)129 b(MNDO)75
2586 y(DRCOUT)108 b(PRTDRC)75 2636 y(EA08C)130 b(EC08C)75
2686 y(EA09C)g(EA08C)75 2736 y(EC08C)g(CDIAG)75 2785
y(EF)196 b(MNDO)75 2835 y(ENPART)108 b(WRITE)p eop
%%Page: 134 141
134 140 bop 1214 35 a Fi(Subrouti)o(ne)13 b(calls)h(in)h(MOP)l(A)o(C)p
37 51 1763 2 v 37 195 a Fe(EPSETA)108 b(DIAG)152 b(ITER)g(RSP)37
245 y(EXCHNG)108 b(LINMIN)g(LOCMIN)37 295 y(FFHPOL)g(POLAR)37
345 y(FLEPO)130 b(FORCE)g(GRID)152 b(MNDO)f(PATHK)130
b(PATHS)277 394 y(REACT1)37 444 y(FMAT)152 b(FORCE)37
494 y(FOCK2)130 b(DERI22)108 b(DHC)174 b(ITER)37 544
y(FORCE)130 b(MNDO)37 594 y(FORMD)g(EF)37 643 y(FORMXY)108
b(DIJKL1)g(PARTXY)37 693 y(FORSAV)g(FMAT)37 743 y(FRAME)130
b(FORCE)g(FREQCY)37 793 y(FREQCY)108 b(FORCE)37 843 y(GEOUT)130
b(BKRSAV)108 b(DERITR)g(DFPSAV)f(FLEPO)130 b(GETGEO)277
892 y(GMETRY)108 b(GRID)152 b(NLLSQ)129 b(PARSAV)108
b(PATHK)277 942 y(POWSAV)g(REACT1)g(READ)37 992 y(WRITE)130
b(WRITE)37 1042 y(GEOUTG)108 b(WRITE)37 1092 y(GETDAT)g(MNDO)37
1142 y(GETGEG)g(READ)37 1191 y(GETGEO)g(REACT1)g(READ)37
1241 y(GETSYM)g(READ)37 1291 y(GETTXT)g(READ)37 1341
y(GMETRY)g(COMPFG)g(DENROT)g(DERITR)f(DIPIND)h(DRC)277
1391 y(FORCE)130 b(JCARIN)108 b(MOLDAT)f(MULLIK)h(POLAR)277
1440 y(REACT1)g(READ)152 b(WRITE)37 1490 y(GOVER)130
b(DIAT)37 1540 y(GRID)152 b(MNDO)37 1590 y(H1ELEC)108
b(DHC)174 b(DHCORE)108 b(HCORE)37 1640 y(HADDON)g(SYMTRY)37
1689 y(HCORE)130 b(COMPFG)108 b(DERITR)37 1739 y(HELECT)g(DCART)130
b(DERI2)g(ITER)37 1789 y(HQRII)g(EF)196 b(INTERP)108
b(ITER)151 b(MECI)37 1839 y(IJKL)h(MECI)37 1889 y(INTERP)108
b(ITER)37 1939 y(ITER)152 b(COMPFG)108 b(DERITR)37 1988
y(JAB)174 b(DFOCK2)108 b(FOCK2)37 2038 y(JCARIN)g(DERITR)37
2088 y(KAB)174 b(DFOCK2)108 b(FOCK2)37 2138 y(LINMIN)g(FLEPO)37
2188 y(LOCAL)130 b(WRITE)37 2237 y(LOCMIN)108 b(NLLSQ)37
2287 y(MNDO)152 b(\(main)21 b(segment\))37 2337 y(MAMULT)108
b(PULAY)37 2387 y(MATOUT)g(FFHPOL)g(FORCE)130 b(ITER)151
b(LOCAL)130 b(MECI)277 2437 y(WRITE)37 2487 y(ME08A)g(CDIAG)37
2536 y(ME08B)g(ME08A)37 2586 y(MECI)152 b(COMPFG)108
b(DERI1)130 b(DERI2)f(MECI)37 2636 y(MECIH)h(DERI1)g(DERI2)g(MECI)37
2686 y(MECIP)g(COMPFG)37 2736 y(MINV)152 b(DIIS)37 2785
y(MOLDAT)108 b(DATIN)130 b(MNDO)37 2835 y(MOLVAL)108
b(WRITE)p eop
%%Page: 135 142
135 141 bop 75 35 a Fi(Subrouti)o(ne)13 b(calls)h(in)h(MOP)l(A)o(C)p
75 51 1763 2 v 75 195 a Fe(MPCBDS)108 b(BONDS)75 245
y(MPCPOP)g(WRITE)75 295 y(MPCSYB)g(WRITE)75 345 y(MTXM)152
b(DERI1)129 b(DERI2)h(DERI21)75 394 y(MTXMC)g(DERI21)75
444 y(MULLIK)108 b(WRITE)75 494 y(MULT)152 b(MULLIK)75
544 y(MXM)174 b(DERI1)129 b(DERI2)h(DERI21)108 b(DERI22)g(DERITR)315
594 y(MECIP)129 b(MTXMC)75 643 y(MXMT)152 b(DERI22)75
693 y(NLLSQ)130 b(FORCE)f(MNDO)75 743 y(NUCHAR)108 b(GETGEO)f(READ)75
793 y(OSINV)130 b(DERI2)f(PULAY)75 843 y(OVERLP)108 b(FORMD)75
892 y(PARSAV)g(NLLSQ)75 942 y(PARTXY)g(IJKL)75 992 y(PATHK)130
b(MNDO)75 1042 y(PATHS)g(MNDO)75 1092 y(PERM)152 b(MECI)75
1142 y(POLAR)130 b(MNDO)75 1191 y(POWSAV)108 b(POWSQ)75
1241 y(POWSQ)130 b(MNDO)75 1291 y(PRTDRC)108 b(DRC)75
1341 y(PULAY)130 b(ITER)75 1391 y(QUADR)g(PRTDRC)75 1440
y(REACT1)108 b(MNDO)75 1490 y(READ)152 b(MNDO)75 1540
y(REFER)130 b(MOLDAT)75 1590 y(REPP)152 b(ROTATE)75 1640
y(ROTAT)130 b(DELMOL)107 b(DHC)174 b(DHCORE)108 b(HCORE)130
b(SOLROT)75 1689 y(ROTATE)108 b(DHC)173 b(DHCORE)108
b(HCORE)130 b(SOLROT)75 1739 y(RSP)174 b(AXIS)151 b(FFHPOL)108
b(FORCE)130 b(FREQCY)108 b(MULLIK)315 1789 y(POWSQ)75
1839 y(SCHMIB)g(INTERP)75 1889 y(SCHMIT)g(INTERP)75 1939
y(SCOPY)130 b(DERI1)f(DERI2)h(DERI23)108 b(FLEPO)75 1988
y(SEARCH)g(POWSQ)75 2038 y(SECOND)g(DERI2)129 b(DRC)174
b(EF)196 b(ESP)174 b(FLEPO)315 2088 y(FMAT)151 b(FORCE)130
b(GRID)152 b(ITER)g(MNDO)315 2138 y(NLLSQ)129 b(PATHK)h(PATHS)g(POWSQ)g
(REACT1)315 2188 y(TIMER)f(WRITE)75 2237 y(SET)174 b(COMPFG)107
b(DIAT2)75 2287 y(SETUPG)h(COMPFG)75 2337 y(SOLROT)g(DHC)173
b(HCORE)75 2387 y(SORT)152 b(CDIAG)75 2437 y(SPACE)130
b(DIIS)75 2487 y(SPLINE)108 b(INTERP)75 2536 y(SUPDOT)g(DERI1)129
b(DERI1)h(DERI2)g(DERI22)108 b(FLEPO)75 2586 y(SWAP)152
b(ITER)75 2636 y(SYMTRY)108 b(COMPFG)f(DERITR)h(EF)196
b(JCARIN)108 b(REACT1)315 2686 y(READ)151 b(WRITE)75
2736 y(THERMO)108 b(FORCE)75 2785 y(TIMCLK)g(SECOND)75
2835 y(TIMER)130 b(COMPFG)107 b(DERI1)130 b(DERI1)p eop
%%Page: 136 143
136 142 bop 1214 35 a Fi(Subrouti)o(ne)13 b(calls)h(in)h(MOP)l(A)o(C)p
37 51 1763 2 v 37 195 a Fe(TIMOUT)108 b(WRITE)37 245
y(TQL2)152 b(RSP)37 295 y(TQLRAT)108 b(RSP)37 345 y(TRBAK3)g(RSP)37
394 y(TRED3)130 b(RSP)37 444 y(UPCASE)108 b(GETTXT)37
494 y(UPDATE)g(DATIN)37 544 y(UPDHES)g(EF)37 594 y(VECPRT)g(BONDS)130
b(DIIS)152 b(FFHPOL)107 b(FORCE)130 b(HCORE)277 643 y(ITER)152
b(MECI)g(MOLDAT)107 b(MULLIK)h(POWSQ)277 693 y(WRITE)37
743 y(WRITE)130 b(FORCE)g(ITER)152 b(MNDO)f(PATHS)130
b(REACT1)37 793 y(WRTKEY)108 b(READ)37 843 y(WRTTXT)g(GEOUT)130
b(GRID)152 b(PATHK)129 b(READ)152 b(WRITE)37 892 y(XXX)174
b(GEOUTG)37 942 y(XYZGEO)108 b(XYZINT)37 992 y(XYZINT)g(DFPSAV)g(FORCE)
130 b(GEOUT)f(GETGEO)108 b(PARSAV)277 1042 y(POWSAV)g(PRTDRC)p
eop
%%Page: 137 144
137 143 bop 75 506 a Fp(App)s(endix)34 b(C)75 714 y Fj(Description)42
b(of)e(subroutines)137 930 y Fg(\017)21 b Fl(AABABC)h(Utilit)o(y:)30
b(Calculates)21 b(the)g(con\014guration)f(in)o(teraction)h(matrix)e
(elemen)o(t)h(b)q(et)o(w)o(een)i(t)o(w)o(o)179 980 y(con\014gurations)
14 b(di\013ering)f(b)o(y)h(exactly)g(one)g(alpha)f(M.O.)g(Called)g(b)o
(y)h(MECI)g(only)m(.)137 1061 y Fg(\017)21 b Fl(AABA)o(CD)g(Utilit)o
(y:)30 b(Calculates)20 b(the)i(con\014guration)e(in)o(teraction)g
(matrix)f(elemen)o(t)h(b)q(et)o(w)o(een)i(t)o(w)o(o)179
1111 y(con\014gurations)14 b(di\013ering)f(b)o(y)h(exactly)g(t)o(w)o(o)
f(alpha)g(M.O.'s.)18 b(Called)13 b(b)o(y)g(MECI)i(only)m(.)137
1192 y Fg(\017)21 b Fl(AABBCD)g(Utilit)o(y:)30 b(Calculates)21
b(the)g(con\014guration)f(in)o(teraction)h(matrix)e(elemen)o(t)h(b)q
(et)o(w)o(een)i(t)o(w)o(o)179 1242 y(con\014gurations)16
b(di\013ering)g(b)o(y)g(exactly)g(t)o(w)o(o)f(M.O.'s;)h(one)g
(con\014guration)g(has)g(alpha)g(M.O.)f(\\A")h(and)179
1292 y(b)q(eta)11 b(M.O.)g(\\C")f(while)h(the)h(other)g
(con\014guration)e(has)i(alpha)e(M.O.)g(\\B")h(and)g(b)q(eta)h(M.O.)e
(\\D".)g(Called)179 1342 y(b)o(y)j(MECI)i(only)m(.)137
1423 y Fg(\017)21 b Fl(AINTGS)e(Utilit)o(y:)28 b(Within)19
b(the)h(o)o(v)o(erlap)f(in)o(tegrals,)h(calculates)g(the)g(A-in)o
(tegrals.)35 b(Dedicated)20 b(to)179 1473 y(function)13
b(SS)h(within)f(DIA)m(T.)137 1554 y Fg(\017)21 b Fl(ANAL)m(YT)15
b(Main)h(Sequence:)23 b(Calculates)16 b(the)g(analytical)e(deriv)n
(ativ)o(es)i(of)f(the)h(energy)h(with)e(resp)q(ect)179
1604 y(to)g(cartesian)h(co)q(ordinates)g(for)e(all)g(atoms.)21
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(52)e(bits\))179 1654 y(or)g(out)f(of)h(in)o(terest.)19
b(Should)13 b(not)h(b)q(e)h(used)f(for)g(routine)g(w)o(ork)g(on)f(a)h
(V)-5 b(AX.)137 1735 y Fg(\017)21 b Fl(ANA)-5 b(VIB)13
b(Utilit)o(y:)j(Giv)o(es)11 b(a)h(brief)f(in)o(terpretation)i(of)e(the)
h(mo)q(des)f(of)g(vibration)g(of)g(the)i(molecule.)j(The)179
1785 y(principal)f(pairs)h(of)f(atoms)g(in)o(v)o(olv)o(ed)g(in)g(eac)o
(h)i(vibration)e(are)h(iden)o(ti\014ed,)h(and)f(the)g(mo)q(de)f(of)h
(motion)179 1835 y(\(tangen)o(tial)d(or)h(radial\))f(is)g(output.)137
1917 y Fg(\017)21 b Fl(AXIS)13 b(Utilit)o(y:)j(W)m(orks)c(out)g(the)h
(three)h(principal)e(momen)o(ts)e(of)i(inertia)h(of)f(a)g(molecule.)k
(If)c(the)i(system)179 1966 y(is)g(linear,)e(one)j(momen)o(t)c(of)i
(inertia)h(is)f(zero.)19 b(Prin)o(ts)c(momen)o(ts)c(in)j(units)g(of)f
(cm)1463 1951 y Fb(\000)p Fd(1)1520 1966 y Fl(and)h(10)1643
1951 y Fb(\000)p Fd(40)1718 1966 y Fl(g)f(cm)1806 1951
y Fd(2)1824 1966 y Fl(.)137 2048 y Fg(\017)21 b Fl(BABBBC)13
b(Utilit)o(y:)j(Calculates)c(the)h(con\014guration)e(in)o(teraction)h
(matrix)e(elemen)o(t)i(b)q(et)o(w)o(een)h(t)o(w)o(o)e(con-)179
2098 y(\014gurations)i(di\013ering)h(b)o(y)g(exactly)g(one)g(b)q(eta)g
(M.O.)f(Called)h(b)o(y)f(MECI)h(only)m(.)137 2179 y Fg(\017)21
b Fl(BABBCD)h(Utilit)o(y:)30 b(Calculates)21 b(the)g(con\014guration)g
(in)o(teraction)g(matrix)d(elemen)o(t)j(b)q(et)o(w)o(een)h(t)o(w)o(o)
179 2229 y(con\014gurations)14 b(di\013ering)f(b)o(y)h(exactly)g(t)o(w)
o(o)f(b)q(eta)i(M.O.'s.)i(Called)c(b)o(y)h(MECI)g(only)m(.)137
2310 y Fg(\017)21 b Fl(BANGLE)12 b(Utilit)o(y:)j(Giv)o(en)c(a)g(set)i
(of)d(co)q(ordinates,)j(BANGLE)e(will)f(calculate)i(the)g(angle)f(b)q
(et)o(w)o(een)i(an)o(y)179 2360 y(three)i(atoms.)137
2441 y Fg(\017)21 b Fl(BFN)14 b(Utilit)o(y:)j(Calculates)d(the)g
(B-functions)h(in)e(the)h(Slater)h(o)o(v)o(erlap.)137
2523 y Fg(\017)21 b Fl(BINTGS)14 b(Utilit)o(y:)j(Calculates)c(the)i
(B-functions)f(in)f(the)i(Slater)f(o)o(v)o(erlap.)137
2604 y Fg(\017)21 b Fl(BKRSA)-5 b(V)20 b(Utilit)o(y:)27
b(Sa)o(v)o(es)20 b(and)f(restores)i(data)e(used)h(b)o(y)g(the)f(eigen)o
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2785 y(Main)j(argumen)o(t:)20 b(densit)o(y)c(matrix.)k(No)15
b(results)i(are)e(passed)i(to)e(the)h(calculation,)e(and)h(no)g(data)g
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138 144 bop 1249 35 a Fi(Descripti)o(on)13 b(of)i(subroutin)o(es)p
37 51 1763 2 v 100 195 a Fg(\017)20 b Fl(BRLZON)d(Main)f(Sequence:)25
b(BRLZON)17 b(generates)h(a)e(band)g(structure,)j(or)d(phonon)h
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(EXTERNAL=,)h(the)f(deriv)o(ed)141 382 y(parameters)c(are)f(w)o(ork)o
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(b)q(er)g(of)h(v)n(alence)g(electrons)h(on)f(eac)o(h)g(atom.)35
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b(Utilit)o(y:)k(Used)d(in)e(SCF)i(cycle.)k(CNV)o(G)13
b(do)q(es)h(a)f(three-p)q(oin)o(t)h(in)o(terp)q(olation)e(of)h(the)h
(last)f(three)141 1029 y(densit)o(y)g(matrices.)k(Argumen)o(ts:)g(Last)
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18 b(Called)13 b(b)o(y)h(ITER)g(only)m(.)100 1166 y Fg(\017)20
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1303 y Fg(\017)20 b Fl(COMPF)o(G)15 b(Main)f(Sequence:)21
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(connecting)h(the)g(electronic)g(and)141 1403 y(geometric)15
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b(on)c(input:)k(geometry)m(,)15 b(on)g(output:)21 b(heat)16
b(of)141 1453 y(formation,)11 b(gradien)o(ts.)100 1540
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1677 y Fg(\017)20 b Fl(D)o(A)m(TIN)10 b(Utilit)o(y:)15
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1777 y(b)o(y)c(the)g(k)o(eyw)o(ord)g(EXTERNAL.)100 1864
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(analytical)g(deriv)n(ates.)18 b(Tw)o(o-electron.)100
2138 y Fg(\017)i Fl(DELRI)14 b(Utilit)o(y:)i(P)o(art)e(of)g(analytical)
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Fl(DENR)o(OT)d(Utilit)o(y:)24 b(Con)o(v)o(erts)17 b(the)h(ordinary)f
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141 2275 y(o)o(v)o(er)f(basis)h(functions)f(s)g(\(sigma\),)f(p)h
(\(sigma\))e(and)i(p)g(\(pi\),)g(i.e.,)g(three)h(basis)f(functions.)28
b(Useful)17 b(in)141 2325 y(h)o(ybridization)c(studies.)19
b(Has)14 b(capabilit)o(y)f(to)g(handling)g(\\d")g(functions,)h(if)f
(presen)o(t.)100 2412 y Fg(\017)20 b Fl(DENSIT)g(Utilit)o(y:)28
b(Constructs)21 b(the)f(Coulson)f(electron)h(densit)o(y)g(matrix)d
(from)h(the)i(eigen)o(v)o(ectors.)141 2462 y(Main)d(argumen)o(ts:)25
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2599 y Fg(\017)20 b Fl(DEPV)-5 b(AR)12 b(Utilit)o(y:)k(A)11
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2835 y(inan)o(t)i(part)g(of)f(the)h(sup)q(er-matrix.)p
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139 145 bop 75 35 a Fi(Description)12 b(of)j(subroutines)p
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476 y(DERI1.)137 558 y Fg(\017)k Fl(DERI21)13 b(Utilit)o(y:)j(P)o(art)e
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936 y Fg(\017)21 b Fl(DERIV)11 b(Main)g(Sequence:)19
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1036 y(analytical)f(C.I.)h(RHF)g(deriv)n(ativ)o(es,)h(or)f(b)o(y)h
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1432 y Fg(\017)21 b Fl(DEX2)13 b(Utilit)o(y:)k(A)d(function)g(called)f
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179 1563 y(calculates)i(the)h(frozen)f(densit)o(y)g(con)o(tribution)g
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1927 y(densit)o(y)h(matrix.)i(Used)f(in)e(the)i(\014nite)f
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(tegrals)f(wrt)g(cartesian)g(co)q(ordinates.)137 2141
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b(pseudo-diagonalization.)27 b(Giv)o(en)17 b(a)g(set)h(of)f(v)o(ectors)
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2240 y(is)h(more)f(exact.)18 b(Main)10 b(argumen)o(ts:)16
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2372 y Fg(\017)21 b Fl(DIA)o(GI)14 b(Utilit)o(y:)20 b(Calculates)c(the)
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2504 y Fg(\017)21 b Fl(DIA)m(T)16 b(Utilit)o(y:)24 b(Calculates)18
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(in)h(general)h(cartesian)g(space.)179 2554 y(Principal)e(quan)o(tum)g
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13 b(b)o(y)g(H1ELEC.)137 2736 y Fg(\017)21 b Fl(DIA)m(T2)16
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140 146 bop 1249 35 a Fi(Descripti)o(on)13 b(of)i(subroutin)o(es)p
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2439 y(c)o(hanged)15 b(b)o(y)e(this)h(call.)100 2521
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f(the)i(n)o(uclii)e(and)h(electronic)141 2753 y(w)o(a)o(v)o(efunction.)
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141 147 bop 75 35 a Fi(Description)12 b(of)j(subroutines)p
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1169 y Fg(\017)21 b Fl(F)o(OCK1)12 b(Utilit)o(y:)k(Adds)d(on)e(to)h(F)m
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1301 y Fg(\017)21 b Fl(F)o(OCK2)12 b(Utilit)o(y:)k(Adds)c(on)g(to)f(F)m
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142 148 bop 1249 35 a Fi(Descripti)o(on)13 b(of)i(subroutin)o(es)p
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eop
%%Page: 143 150
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%%Page: 144 151
144 150 bop 1249 35 a Fi(Descripti)o(on)13 b(of)i(subroutin)o(es)p
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(metho)q(d)g(for)141 2377 y(obtaining)g(the)h(SCF)h(F)m(o)q(c)o(k)e
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(the)h(non-self)f(consistency)m(.)20 b(While)14 b(v)o(ery)141
2477 y(p)q(o)o(w)o(erful,)f(PULA)m(Y)h(is)g(not)g(univ)o(ersally)f
(applicable.)k(Used)e(b)o(y)f(ITER.)100 2556 y Fg(\017)20
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(time)g(of)141 2606 y(calculated)f(quan)o(tities)g(so)g(that)g(PR)m
(TDR)o(C)e(can)i(select)h(sp)q(eci\014c)h(reaction)e(times)f(for)h
(prin)o(ting.)100 2686 y Fg(\017)20 b Fl(REA)o(CT1)c(Main)f(sequence:)
25 b(Uses)18 b(reactan)o(ts)f(and)f(pro)q(ducts)h(to)g(\014nd)f(the)h
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(N)g(dimensions)f(is)h(cen)o(tered)i(on)e(eac)o(h)h(moiet)o(y)m(,)c
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2785 y(en)o(tit)o(y)11 b(of)f(lo)o(w)o(er)g(energy)i(is)f(mo)o(v)o(ed,)
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(is)e(reac)o(hed.)141 2835 y(Called)j(b)o(y)h(MNDO)g(only)m(.)p
eop
%%Page: 145 152
145 151 bop 75 35 a Fi(Description)12 b(of)j(subroutines)p
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429 y(or)f(CHAR)o(GE.)e(Called)i(b)o(y)f(READ,)g(FLEPO,)h(ITER,)g(F)o
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514 y Fg(\017)21 b Fl(REFER)14 b(Utilit)o(y:)19 b(Prin)o(ts)c(the)g
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614 y(the)d(calculation)f(stopp)q(ed.)137 698 y Fg(\017)21
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932 y Fg(\017)21 b Fl(R)o(OT)m(A)m(T)10 b(Utilit)o(y:)16
b(Rotates)11 b(analytical)f(t)o(w)o(o-electron)i(deriv)n(ativ)o(es)f
(from)f(atomic)f(to)i(molecular)f(frame.)137 1017 y Fg(\017)21
b Fl(R)o(OT)m(A)m(TE)15 b(Utilit)o(y:)21 b(All)15 b(the)i(t)o(w)o
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1201 y Fg(\017)21 b Fl(RSP)13 b(Utilit)o(y:)j(Rapid)c(diagonalization)f
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1336 y Fg(\017)21 b Fl(SAXPY)14 b(Utilit)o(y:)j(Called)c(b)o(y)h(the)g
(utilit)o(y)f(SUPDOT)h(only!)137 1421 y Fg(\017)21 b
Fl(SCHMIB)14 b(Utilit)o(y:)j(P)o(art)d(of)f(Camp-King)f(con)o(v)o
(erger.)137 1505 y Fg(\017)21 b Fl(SCHMIT)14 b(Utilit)o(y:)j(P)o(art)d
(of)f(Camp-King)f(con)o(v)o(erger.)137 1590 y Fg(\017)21
b Fl(SCOPY)14 b(Utilit)o(y:)j(Copies)d(an)g(arra)o(y)f(in)o(to)h
(another)g(arra)o(y)m(.)137 1675 y Fg(\017)21 b Fl(SDOT)14
b(Utilit)o(y:)i(F)m(orms)d(the)h(scalar)g(of)g(the)g(pro)q(duct)h(of)e
(t)o(w)o(o)h(v)o(ectors.)137 1759 y Fg(\017)21 b Fl(SEAR)o(CH)14
b(Utilit)o(y:)j(P)o(art)d(of)f(the)i(SIGMA)e(and)h(NLLSQ)h(gradien)o(t)
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b(b)o(y)h(PO)o(WSQ)g(and)g(NLLSQ.)137 1944 y Fg(\017)21
b Fl(SECOND)16 b(Utilit)o(y:)k(Con)o(tains)15 b(V)-5
b(AX)16 b(sp)q(eci\014c)h(co)q(de.)24 b(F)m(unction)15
b(SECOND)h(returns)h(the)f(n)o(um)o(b)q(er)f(of)179 1993
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23 b(If)16 b(the)g(SHUTDO)o(WN)g(command)d(has)179 2043
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2093 y(terminates)13 b(with)h(the)g(message)g(\\time)e(exceeded".)137
2178 y Fg(\017)21 b Fl(SET)14 b(Utilit)o(y:)j(Called)c(b)o(y)g(DIA)m
(T2,)g(ev)n(aluates)h(some)f(terms)h(used)g(in)g(o)o(v)o(erlap)f
(calculation.)137 2262 y Fg(\017)21 b Fl(SETUP3)16 b(Utilit)o(y:)21
b(Sets)c(up)f(the)h(Gaussian)e(expansion)h(of)f(Slater)h(orbitals)g
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2447 y(set.)137 2531 y Fg(\017)21 b Fl(SOLR)o(OT)13 b(Utilit)o(y:)k(F)m
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(tegrals)f(of)g(the)h(same)e(t)o(yp)q(e,)179 2581 y(b)q(et)o(w)o(een)j
(di\013eren)o(t)g(unit)f(cells,)f(and)h(stores)h(them)e(in)h(a)f
(single)h(arra)o(y)m(.)j(Has)d(no)g(e\013ect)h(on)f(molecules.)137
2666 y Fg(\017)21 b Fl(SOR)m(T)13 b(Utilit)o(y:)k(P)o(art)d(of)f(CDIA)o
(G,)g(the)h(complex)f(diagonalizer.)137 2751 y Fg(\017)21
b Fl(SP)m(A)o(CE)14 b(Utilit)o(y:)i(Called)e(b)o(y)f(DI)q(IS)h(only)m
(.)137 2835 y Fg(\017)21 b Fl(SPCG)13 b(W)m(ritten)h(out)g(of)f(V)m
(ersion)h(6.00.)p eop
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146 152 bop 1249 35 a Fi(Descripti)o(on)13 b(of)i(subroutin)o(es)p
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2038 y(Boron)260 b(BF3)196 b(-270.2)64 b(-261.0)21 b(-272.1*)184
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b(CF4)i(-223.9)64 b(-214.2)21 b(-225.7)f(-225.1)184 2287
y(Magnesium)172 b(MgF2)675 b(-160.7)184 2337 y(Aluminium)172
b(AlF)414 b(-83.6)42 b(-77.9)h(-50.1)184 2387 y(Silicon)216
b(SiH)i(+82.9)86 b(+90.2)42 b(+84.5)h(+94.6)184 2437
y(Phosphorus)150 b(PH3)240 b(+2.5)108 b(+3.9)42 b(+10.2)65
b(+0.2)184 2487 y(Sulfur)238 b(H2S)i(-2.6)108 b(+3.8)64
b(+1.2)h(-0.9)184 2536 y(Chlorine)194 b(HCl)218 b(-21.1)86
b(-15.3)42 b(-24.6)h(-20.5)184 2586 y(Zinc)282 b(ZnMe2)370
b(+19.9)42 b(+19.8)87 b(8.2)184 2636 y(Gallium)216 b(GaCl3)675
b(-79.7)184 2686 y(Germanium)172 b(GeF)414 b(-16.4)42
b(-19.7)65 b(-3.3)184 2736 y(Arsenic)216 b(AsH3)697 b(+12.7)184
2785 y(Selenium)194 b(SeCl2)675 b(-38.0)184 2835 y(Bromine)216
b(HBr)436 b(+3.6)42 b(-10.5)65 b(+5.3)p eop
%%Page: 148 155
148 154 bop 1407 35 a Fi(Heats)15 b(of)h(formation)p
37 51 1763 2 v 146 195 a Fe(Cadmium)217 b(CdCl2)674 b(-48.6)146
245 y(Indium)239 b(InCl3)674 b(-72.8)146 295 y(Tin)305
b(SnF)413 b(-20.4)195 b(-17.5)146 345 y(Antimony)g(SbCl3)674
b(-72.4)146 394 y(Tellurium)173 b(TeH2)696 b(+23.8)146
444 y(Iodine)239 b(ICl)435 b(-6.7)43 b(-4.6)64 b(+10.8)146
494 y(Mercury)217 b(HgCl2)369 b(-36.9)21 b(-44.8)64 b(-32.7)146
544 y(Thallium)195 b(TlCl)696 b(-13.4)146 594 y(Lead)283
b(PbF)413 b(-22.6)195 b(-21.0)146 643 y(Bismuth)217 b(BiCl3)674
b(-42.6)103 693 y(*)21 b(Not)h(an)f(exhaustive)f(test)h(of)g(AM1)g
(boron.)p eop
%%Page: 149 156
149 155 bop 75 507 a Fp(App)s(endix)34 b(E)75 715 y Fj(References)75
931 y Fi(On)15 b(G-DI)q(IS)75 1009 y Fl(\\Computational)f(Strategies)k
(for)f(the)h(Optimization)d(of)h(Equilibrium)f(Geometry)h(and)h(T)m
(ransition-State)75 1058 y(Structures)j(at)d(the)h(Semiempirical)c(Lev)
o(el",)k(P)o(eter)h(L.)e(Cumming)o(s,)f(Jill)g(E.)h(Gready)m(,)h
Fk(J.)f(Comp.)29 b(Chem.)p Fl(,)75 1108 y(10:939-950)11
b(\(1989\).)75 1218 y Fi(On)k(Analytical)f(C.I.)j(Deriv)m(ativ)o(es)75
1296 y Fl(\\An)j(E\016cien)o(t)g(Pro)q(cedure)i(for)e(Calculating)e
(the)j(Molecular)f(Gradien)o(t,)g(using)g(SCF-CI)g(Semiempirical)75
1346 y(W)m(a)o(v)o(efunctions)11 b(with)h(a)g(Limited)f(Num)o(b)q(er)h
(of)f(Con\014gurations",)h(M.)g(J.)g(S.)g(Dew)o(ar,)g(D.)f(A.)h
(Liotard,)g Fk(J.)h(Mol.)75 1395 y(Struct.)19 b(\(The)n(o)n(chem\))p
Fl(,)13 b(206:123-133)e(\(1990\).)75 1506 y Fi(On)k(Eigen)o(v)o(ector)f
(F)l(ollo)o(wing)75 1583 y Fl(J.)g(Bak)o(er,)g Fk(J.)g(Comp.)19
b(Chem.)p Fl(,)13 b(7:385)f(\(1986\).)75 1693 y Fi(On)j(ElectroStatic)e
(P)o(oten)o(tial)o(s)g(\(ESP\))75 1771 y Fl(\\A)o(tomic)j(Charges)j
(Deriv)o(ed)f(from)e(Semiempirical)f(Metho)q(ds",)k(B.)f(H.)g(Besler,)i
(K.)e(M.)f(Merz,)j(Jr.,)f(P)m(.)e(A.)75 1820 y(Kollman,)11
b Fk(J.)j(Comp.)19 b(Chem.)p Fl(,)13 b(11:431-439)e(\(1990\).)75
1931 y Fi(On)k(MNDO)75 2008 y Fl(\\Ground)10 b(States)i(of)e
(Molecules.)17 b(38.)g(The)11 b(MNDO)g(Metho)q(d.)17
b(Appro)o(ximations)9 b(and)h(P)o(arameters.",)g(M.J.S.)75
2058 y(Dew)o(ar,)j(W.Thiel,)f Fk(J.)j(A)o(m.)j(Chem.)h(So)n(c.)p
Fl(,)14 b(99:4899,)d(\(1977\).)137 2108 y(Original)i(References)j(for)d
(Elemen)o(ts)h(P)o(arameterized)g(in)f(MNDO:)75 2192
y Fi(H)21 b Fl(M.J.S.)13 b(Dew)o(ar,)g(W.)g(Thiel,)g
Fk(J.)i(A)o(m.)j(Chem.)h(So)n(c.)p Fl(,)14 b(99,)f(4907,)f(\(1977\).)75
2277 y Fi(Li)20 b Fl(P)o(arameters)14 b(tak)o(en)h(from)e(the)i(MNDOC)f
(program,)f(written)i(b)o(y)f(W)m(alter)g(Thiel,)g Fk(Quant.)21
b(Chem.)f(Pr)n(o)n(g.)179 2327 y(Exch.)f(No.)g(438)p
Fl(;)14 b(2:63,)e(\(1982\).)75 2412 y Fi(Be)21 b Fl(M.J.S.)12
b(Dew)o(ar,)i(H.S.)f(Rzepa,)h Fk(J.)g(A)o(m.)19 b(Chem.)f(So)n(c.)p
Fl(,)c(100:777,)d(\(1978\).)75 2496 y Fi(B)21 b Fl(M.J.S.)13
b(Dew)o(ar,)g(M.L.)g(McKee,)i Fk(J.)f(A)o(m.)19 b(Chem.)g(So)n(c.)p
Fl(,)13 b(99:5231,)f(\(1977\).)75 2581 y Fi(C)21 b Fl(M.J.S.)13
b(Dew)o(ar,)g(W.)h(Thiel,)e Fk(J.)j(A)o(m.)j(Chem.)h(So)n(c.)p
Fl(,)14 b(99:4907,)d(\(1977\).)75 2666 y Fi(N)21 b Fl(M.J.S.)13
b(Dew)o(ar,)g(W.)g(Thiel,)g Fk(J.)i(A)o(m.)j(Chem.)h(So)n(c.)p
Fl(,)14 b(99:4907,)d(\(1977\).)75 2750 y Fi(O)21 b Fl(M.J.S.)12
b(Dew)o(ar,)i(W.)f(Thiel,)g Fk(J.)h(A)o(m.)19 b(Chem.)g(So)n(c.)p
Fl(,)13 b(99:4907,)f(\(1977\).)75 2835 y Fi(F)21 b Fl(M.J.S.)13
b(Dew)o(ar,)g(H.S.)g(Rzepa,)h Fk(J.)g(A)o(m.)19 b(Chem.)f(So)n(c.)p
Fl(,)c(100:58,)e(\(1978\).)p eop
%%Page: 150 157
150 156 bop 1576 35 a Fi(References)p 37 51 1763 2 v
37 195 a(Al)21 b Fl(L.P)m(.)14 b(Da)o(vis,)g(R.M.)g(Guidry)m(,)g(J.R.)h
(William)o(s,)d(M.J.S.)j(Dew)o(ar,)g(H.S.)g(Rzepa)g Fk(J.)h(Comp.)23
b(Chem.)p Fl(,)15 b(2:433,)141 245 y(\(1981\).)37 328
y Fi(Si)20 b Fl(\(a\))14 b(M.J.S.)f(Dew)o(ar,)g(M.L.)g(McKee,)i(H.S.)e
(Rzepa,)h Fk(J.)g(A)o(m.)19 b(Chem.)g(So)n(c.)p Fl(,)13
b(100:3607)f(\(1978\).)17 b Fg(z)141 377 y Fl(\(c\))12
b(M.J.S.)d(Dew)o(ar,)i(J.)f(F)m(riedheim,)f(G.)h(Grady)m(,)g(E.F.)g
(Healy)m(,)g(J.J.P)m(.)f(Stew)o(art,)i Fk(Or)n(ganometal)r(lics)p
Fl(,)f(5:375)141 427 y(\(1986\).)37 510 y Fi(P)21 b Fl(M.J.S.)13
b(Dew)o(ar,)g(M.L.)g(McKee,)i(H.S.)e(Rzepa,)h Fk(J.)g(A)o(m.)19
b(Chem.)g(So)n(c.)p Fl(,)13 b(100:)k(3607)c(\(1978\).)37
593 y Fi(S)21 b Fl(\(a\))14 b(M.J.S.)f(Dew)o(ar,)g(M.L.)g(McKee,)i
(H.S.)e(Rzepa,)h Fk(J.)g(A)o(m.)19 b(Chem.)f(So)n(c.)p
Fl(,)c(100:3607)e(\(1978\).)17 b Fg(z)141 642 y Fl(\(b\))d(M.J.S.)f
(Dew)o(ar,)h(C.)f(H.)h(Reynolds,)f Fk(J.)h(Comp.)19 b(Chem.)p
Fl(,)13 b(7:140)f(\(1986\).)37 775 y Fi(Cl)21 b Fl(\(a\))14
b(M.J.S.)f(Dew)o(ar,)g(M.L.)g(McKee,)i(H.S.)e(Rzepa,)h
Fk(J.)g(A)o(m.)19 b(Chem.)g(So)n(c.)p Fl(,)13 b(100,)g(3607)g
(\(1978\).)k Fg(z)141 825 y Fl(\(b\))d(M.J.S.)f(Dew)o(ar,)h(H.S.)f
(Rzepa,)g(J.)h(Comp.)j(Chem.,)11 b(4,)j(158,)e(\(1983\))37
908 y Fi(Zn)21 b Fl(M.J.S.)13 b(Dew)o(ar,)g(K.)h(M.)f(Merz,)i
Fk(Or)n(ganometal)r(lics)p Fl(,)d(5:1494)h(\(1986\).)37
990 y Fi(Ge)21 b Fl(M.J.S.)13 b(Dew)o(ar,)g(G.L.)f(Grady)m(,)h(E.F.)g
(Healy)m(,)g Fk(Or)n(ganometal)r(lics)p Fl(,)f(6:186)h(\(1987\).)37
1073 y Fi(Br)21 b Fl(M.J.S.)13 b(Dew)o(ar,)g(E.F.)g(Healy)m(,)g
Fk(J.)h(Comp.)19 b(Chem.)p Fl(,)13 b(4:542,)f(\(1983\).)37
1156 y Fi(I)21 b Fl(M.J.S.)13 b(Dew)o(ar,)h(E.F.)f(Healy)m(,)g(J.J.P)m
(.)f(Stew)o(art,)i Fk(J.)h(Comp.)k(Chem.)p Fl(,)13 b(5:358,)f
(\(1984\).)37 1238 y Fi(Sn)20 b Fl(M.J.S.)13 b(Dew)o(ar,)h(G.L.)e
(Grady)m(,)g(J.J.P)m(.)h(Stew)o(art,)h Fk(J.)h(A)o(m.)j(Chem.)h(So)n
(c.)p Fl(,)14 b(106:6771)d(\(1984\).)37 1321 y Fi(Hg)21
b Fl(M.J.S.)13 b(Dew)o(ar,)h(G.L.)e(Grady)m(,)h(K.)g(Merz,)i(J.J.P)m(.)
e(Stew)o(art,)h Fk(Or)n(ganometal)r(lics)p Fl(,)e(4:1964,)g(\(1985\).)
37 1404 y Fi(Pb)20 b Fl(M.J.S.)13 b(Dew)o(ar,)h(M.)f(Hollo)o(w)o(a)o(y)
m(,)e(G.L.)h(Grady)m(,)h(J.J.P)m(.)g(Stew)o(art,)h Fk(Or)n(ganometal)r
(lics)p Fl(,)e(4:1973,)g(\(1985\).)100 1486 y(N.B.:)17
b Fg(z)q Fl(|)c(P)o(arameters)h(de\014ned)h(here)g(are)f(obsolete.)37
1594 y Fi(On)i(MINDO/3)37 1671 y Fl(P)o(art)f(XXVI,)e(Bingham,)f(R.C.,)
g(Dew)o(ar,)h(M.J.S.,)g(Lo,)g(D.H,)f Fk(J.)j(A)o(m.)j(Chem.)h(So)n(c.)p
Fl(,)14 b(97,)f(\(1975\).)37 1778 y Fi(On)j(AM1)37 1855
y Fl(\\AM1:)27 b(A)19 b(New)g(General)f(Purp)q(ose)i(Quan)o(tum)d(Mec)o
(hanical)i(Molecular)f(Mo)q(del",)h(M.J.S.)e(Dew)o(ar,)i(E.G.)37
1905 y(Zo)q(ebisc)o(h,)c(E.F.)e(Healy)m(,)g(J.J.P)m(.)g(Stew)o(art,)h
Fk(J.)g(A)o(m.)19 b(Chem.)f(So)n(c.)p Fl(,)c(107:3902{3909)d(\(1985\).)
37 2013 y Fi(On)16 b(PM3)37 2089 y Fl(\\Optimization)e(of)i(P)o
(arameters)g(for)g(Semi-Empirical)d(Metho)q(ds)k(I{Metho)q(d",)f(J.J.P)
m(.)g(Stew)o(art,)h Fk(J.)f(Comp.)37 2139 y(Chem.)p Fl(,)e(10:221)e
(\(1989\).)37 2189 y(\\Optimization)20 b(of)h(P)o(arameters)h(for)g
(Semi-Empiri)o(cal)d(Metho)q(ds)k(I)q(I{Applications,)g(J.J.P)m(.)d
(Stew)o(art,)k Fk(J.)37 2239 y(Comp.)31 b(Chem.)p Fl(,)19
b(10:221)d(\(1989\).)31 b(\(These)19 b(t)o(w)o(o)f(references)j(refer)f
(to)e(H,)f(C,)h(N,)g(O,)g(F,)g(Al,)g(Si,)h(P)m(,)e(S,)h(Cl,)37
2288 y(Br,)d(and)e(I\).)100 2338 y(\\Optimization)h(of)i(P)o(arameters)
g(for)h(Semi-Empiri)o(cal)d(Metho)q(ds)j(I)q(I)q(I{Extension)g(of)f
(PM3)h(to)f(Be,)i(Mg,)37 2388 y(Zn,)c(Ga,)e(Ge,)h(As,)h(Se,)f(Cd,)g
(In,)g(Sn,)g(Sb,)h(T)m(e,)e(Hg,)h(Tl,)g(Pb,)g(and)g(Bi",)g(J.J.P)m(.)f
(Stew)o(art,)i Fk(J.)g(Comp.)19 b(Chem.)f Fl(\(In)37
2438 y(press,)d(exp)q(ected)h(date)f(of)e(publication,)f(F)m(eb.)18
b(1991\).)100 2488 y(Original)12 b(References)k(for)e(Elemen)o(ts)f(P)o
(arameterized)h(in)g(AM1:)37 2570 y Fi(H)22 b Fl(M.J.S.)14
b(Dew)o(ar,)g(E.G.)g(Zo)q(ebisc)o(h,)i(E.F.)f(Healy)m(,)f(J.J.P)m(.)g
(Stew)o(art,)h Fk(J.)h(A)o(m.)21 b(Chem.)h(So)n(c.)p
Fl(,)15 b(107:3902-3909)141 2620 y(\(1985\).)37 2703
y Fi(B)21 b Fl(M.J.S.)13 b(Dew)o(ar,)g(C)h(Jie,)g(E.)g(G.)f(Zo)q(ebisc)
o(h,)h Fk(Or)n(ganometal)r(lics)p Fl(,)f(7:513-521)e(\(1988\).)37
2785 y Fi(C)22 b Fl(M.J.S.)14 b(Dew)o(ar,)h(E.G.)f(Zo)q(ebisc)o(h,)i
(E.F.)f(Healy)m(,)f(J.J.P)m(.)g(Stew)o(art,)i Fk(J.)f(A)o(m.)23
b(Chem.)f(So)n(c.)p Fl(,)15 b(107:3902-3909)141 2835
y(\(1985\).)p eop
%%Page: 151 158
151 157 bop 75 35 a Fi(References)p 75 51 1763 2 v 75
195 a(N)21 b Fl(M.J.S.)14 b(Dew)o(ar,)h(E.G.)f(Zo)q(ebisc)o(h,)i(E.F.)e
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b(Chem.)g(So)n(c.)p Fl(,)15 b(107:3902-3909)179 245 y(\(1985\).)75
334 y Fi(O)21 b Fl(M.J.S.)14 b(Dew)o(ar,)h(E.G.)f(Zo)q(ebisc)o(h,)i
(E.F.)e(Healy)m(,)g(J.J.P)m(.)g(Stew)o(art,)i Fk(J.)f(A)o(m.)22
b(Chem.)h(So)n(c.)p Fl(,)15 b(107:3902-3909)179 384 y(\(1985\).)75
473 y Fi(F)21 b Fl(M.J.S.)13 b(Dew)o(ar,)g(E.G.)g(Zo)q(ebisc)o(h,)h
Fk(The)n(o)n(chem.)p Fl(,)g(180:1)e(\(1988\).)75 561
y Fi(Al)20 b Fl(M.J.S.)13 b(Dew)o(ar,)g(A.J.)h(Holder,)f
Fk(Or)n(ganometal)r(lics)p Fl(,)g(9:508)f(\(1990\).)75
650 y Fi(Si)20 b Fl(M.J.S.)12 b(Dew)o(ar,)i(C.)f(Jie,)h
Fk(Or)n(ganometal)r(lics)p Fl(,)e(6:1486-1490)f(\(1987\).)75
739 y Fi(P)20 b Fl(M.J.S.)13 b(Dew)o(ar,)h(C.Jie,)f Fk(The)n(o)n(chem.)
p Fl(,)g(187:1)g(\(1989\))75 828 y Fi(S)20 b Fl(\(No)14
b(reference\))75 917 y Fi(Cl)20 b Fl(M.J.S.)13 b(Dew)o(ar,)h(E.G.)e(Zo)
q(ebisc)o(h,)j Fk(The)n(o)n(chem.)p Fl(,)e(180:1)g(\(1988\).)75
1006 y Fi(Zn)20 b Fl(M.J.S.)13 b(Dew)o(ar,)h(K.M.)f(Merz,)i(Jr.,)e
Fk(Or)n(ganometal)r(lics)p Fl(,)g(7:522)f(\(1988\).)75
1095 y Fi(Ga)20 b Fl(M.J.S.)13 b(Dew)o(ar,)h(C.)f(Jie,)h
Fk(Or)n(ganometal)r(lics)p Fl(,)e(8:1544)h(\(1989\).)75
1184 y Fi(Br)20 b Fl(M.J.S.)13 b(Dew)o(ar,)h(E.G.)e(Zo)q(ebisc)o(h,)j
Fk(The)n(o)n(chem.)p Fl(,)e(180:1)g(\(1988\).)75 1273
y Fi(I)21 b Fl(M.J.S.)13 b(Dew)o(ar,)g(E.G.)g(Zo)q(ebisc)o(h,)h
Fk(The)n(o)n(chem.)p Fl(,)g(180:1)e(\(1988\).)75 1362
y Fi(Hg)21 b Fl(M.)15 b(J.)h(S.)f(Dew)o(ar,)g(C.)g(Jie,)h
Fk(Or)n(ganometal)r(lics)p Fl(,)f(8:1547)f(\(1989\).)22
b(\(see)17 b(also)e(P)m(ARASOK)h(for)f(the)i(use)f(of)179
1411 y(MNDO)e(parameters)g(for)f(other)i(elemen)o(ts\))75
1527 y Fi(On)g(Shift)75 1607 y Fl(\\The)i(Dynamic)d(`Lev)o(el)i(Shift')
f(Metho)q(d)i(for)f(Impro)o(ving)e(the)j(Con)o(v)o(ergence)g(of)f(the)h
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(Chem.)p Fl(,)c(9:107-110)d(\(1988\).)75 1772 y Fi(On)k(Half-Electron)
75 1851 y Fl(\\Ground)h(States)g(of)g(Conjugated)g(Molecules.)25
b(IX.)15 b(Hydro)q(carb)q(on)i(Radicals)e(and)h(Radical)e(Ions",)i
(M.J.S.)75 1901 y(Dew)o(ar,)d(J.A.)h(Hashmall,)d(C.G.)h(V)m(enier,)i
Fk(J.A.C.S.)p Fl(,)e(90:1953)g(\(1968\).)75 1951 y(\\T)m(riplet)17
b(States)h(of)g(Aromatic)e(Hydro)q(carb)q(ons",)j(M.J.S.)e(Dew)o(ar,)h
(N.)f(T)m(rina)r(jstic,)h Fk(Chem.)29 b(Comm.)p Fl(,)18
b(646,)75 2001 y(\(1970\).)75 2051 y(\\Semiempirical)12
b(SCF-MO)k(T)m(reatmen)o(t)f(of)g(Excited)h(States)h(of)e(Aromatic)f
(Comp)q(ounds",)g(M.J.S.)h(Dew)o(ar,)75 2101 y(N.)f(T)m(rina)r(jstic,)e
Fk(J.)j(Chem.)k(So)n(c.,)14 b(\(A\))p Fl(,)g(1220,)e(\(1971\).)75
2216 y Fi(On)j(Pula)o(y's)g(Con)o(v)o(erger)75 2296 y
Fl(\\Con)o(v)o(ergence)g(Acceleration)g(of)e(Iterativ)o(e)i(Sequences.)
20 b(The)14 b(Case)h(of)e(SCF)h(Iteration",)g(Pula)o(y)m(,)e(P)m(.,)h
Fk(Chem.)75 2345 y(Phys.)19 b(L)n(ett.)p Fl(,)13 b(73:393,)f(\(1980\).)
75 2461 y Fi(On)j(Pseudo)q(diagonali)o(zati)o(on)75 2540
y Fl(\\F)m(ast)k(Semiempirical)d(Calculations",)j(Stew)o(art.)34
b(J.J.P)m(.,)19 b(Csaszar,)i(P)m(.,)f(Pula)o(y)m(,)f(P)m(.,)g
Fk(J.)h(Comp.)33 b(Chem.)p Fl(,)75 2590 y(3:227,)12 b(\(1982\).)75
2706 y Fi(On)j(Lo)q(calization)75 2785 y Fl(\\A)d(New)g(Rapid)f(Metho)q
(d)h(for)g(Orbital)f(Lo)q(calization.",)f(P)m(.G.)g(P)o(erkins)j(and)e
(J.J.P)m(.)g(Stew)o(art,)p Fk(J.C.S.)h(F)m(ar)n(aday)75
2835 y(\(II\))p Fl(,)h(77:000,)f(\(1981\).)p eop
%%Page: 152 159
152 158 bop 1576 35 a Fi(References)p 37 51 1763 2 v
37 195 a(On)16 b(Diagonalizati)o(on)37 275 y Fl(Beppu,)f(Y.,)e
Fk(Computers)i(and)g(Chemistry)p Fl(,)e(V)m(ol.6)f(\(1982\).)37
391 y Fi(On)k(MECI)37 471 y Fl(\\Molecular)i(Orbital)f(Theory)h(for)f
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(D.R.)f(Arm-)37 520 y(strong,)i(R.)e(F)m(ortune,)i(P)m(.G.)d(P)o
(erkins,)j(and)f(J.J.P)m(.)f(Stew)o(art,)i Fk(J.)f(Chem.)27
b(So)n(c.,)19 b(F)m(ar)n(aday)f(II)p Fl(,)e(68:1839-1846)37
570 y(\(1972\).)37 687 y Fi(On)g(Bro)o(yden-Fletc)o(h)o(er-G)o(ol)o(df)
o(arb-S)o(han)o(no)d(Metho)q(d)37 766 y Fl(Bro)o(yden,)k(C.)e(G.,)g
Fk(Journal)h(of)h(the)f(Institute)h(for)f(Mathematics)h(and)g(Applic)n
(ations)p Fl(,)f(V)m(ol.)22 b(6,)15 b(pp)h(222{231,)37
816 y(1970.)37 866 y(Fletc)o(her,)g(R.,)e Fk(Computer)h(Journal)p
Fl(,)f(V)m(ol.)20 b(13,)14 b(pp)h(317{322,)d(1970.)20
b(Goldfarb,)13 b(D.,)h Fk(Mathematics)i(of)f(Com-)37
916 y(putation)p Fl(,)f(V)m(ol.)j(24,)c(pp)h(23-26,)e(1970.)37
965 y(Shanno,)18 b(D.)e(F.,)h Fk(Mathematics)h(of)g(Computation)p
Fl(,)g(V)m(ol.)27 b(24,)17 b(pp)g(647-656)f(1970.)27
b(See)18 b(also)e(summary)f(in:)37 1015 y(Shanno,)f(D.)f(F.,)g
Fk(J.)h(of)h(Optimization)f(The)n(ory)h(and)g(Applic)n(ations)p
Fl(,)f(V)m(ol.46,)d(No)j(1)f(pp)h(87-94)f(1985.)37 1132
y Fi(On)j(P)o(olarizabil)o(i)o(t)n(y)37 1211 y Fl(\\Calculation)d(of)g
(Nonlinear)h(Optical)g(Prop)q(erties)i(of)d(Molecules",)h(H.)g(A.)g
(Kurtz,)h(J.)f(J.)g(P)m(.)f(Stew)o(art,)h(K.)g(M.)37
1261 y(Dieter,)h Fk(J.)g(Comp.)20 b(Chem.)p Fl(,)13 b(11:82)g
(\(1990\).)19 b(See)c(also)f(\\Semiempiri)o(cal)d(Calculation)i(of)h
(the)h(Hyp)q(erp)q(olariz-)37 1311 y(abilit)o(y)e(of)g(P)o(oly)o
(enes",)h(H.)f(A.)h(Kurtz,)g Fk(I.)h(J.)f(Quant.)19 b(Chem.)g(Symp.)p
Fl(,)14 b(24,)f(xxx)g(\(1990\).)37 1427 y Fi(On)j(Thermo)q(dynamics)37
1507 y Fl(\\Ground)h(States)h(of)f(Molecules.)28 b(44)16
b(MINDO/3)h(Calculations)f(of)h(Absolute)g(Heat)h(Capacities)f(and)g
(En-)37 1557 y(tropies)e(of)f(Molecules)h(without)e(In)o(ternal)i
(Rotations.)j(Dew)o(ar,)13 b(M.J.S.,)g(F)m(ord,)g(G.P)m(.,)g
Fk(J.)h(A)o(m.)20 b(Chem.)f(So)n(c.)p Fl(,)37 1606 y(99:7822)12
b(\(1977\).)37 1723 y Fi(On)k(SIGMA)f(Metho)q(d)37 1802
y Fl(Komornic)o(ki,)d(A.,)h(McIv)o(er,)h(J.)g(W.,)e Fk(Chem.)19
b(Phys.)h(L)n(ett.)p Fl(,)12 b(10:303,)g(\(1971\).)37
1852 y(Komornic)o(ki,)g(A.,)h(McIv)o(er,)h(J.)g(W.,)e
Fk(J.)j(A)o(m.)j(Chem.)h(So)n(c.)p Fl(,)14 b(94:2625)e(\(1971\).)37
1969 y Fi(On)k(Molecular)e(Orbital)f(V)l(alency)37 2048
y Fl(\\V)m(alency)19 b(and)h(Molecular)f(Structure",)j(Gopinathan,)d
(M.)g(S.,)h(Siddarth,)g(P)m(.,)g(Ra)o(vimoha)o(n,)e(C.,)i
Fk(The)n(or.)37 2098 y(Chim.)f(A)n(cta)c Fl(,)e(70:303)f(\(1986\).)37
2214 y Fi(On)k(Bonds)37 2294 y Fl(\\Bond)i(Indices)h(and)f(V)m
(alency",)g(Armstrong,)f(D.R.,)g(P)o(erkins,)i(P)m(.G.,)e(Stew)o(art,)i
(J.J.P)m(.,)e Fk(J.)h(Chem.)30 b(So)n(c.,)37 2344 y(Dalton)p
Fl(,)16 b(838)e(\(1973\).)20 b(F)m(or)15 b(a)f(second,)i(equiv)n(alen)o
(t,)e(description,)i(see)g(also:)j(Gopinathan,)14 b(M.)g(S.,)h(and)f
(Jug,)37 2393 y(K.,)g Fk(The)n(or.)k(Chim.)h(A)n(cta)p
Fl(,)13 b(63:497)f(\(1983\).)37 2510 y Fi(On)k(Lo)q(cating)e(T)l
(ransition)f(States)37 2589 y Fl(\\Lo)q(cation)c(of)h(T)m(ransition)e
(States)j(in)e(Reaction)h(Mec)o(hanisms",)f(M.J.S.)g(Dew)o(ar,)h(E.F.)f
(Healy)m(,)g(J.J.P)m(.)g(Stew)o(art,)37 2639 y Fk(J.)15
b(Chem.)k(So)n(c.,)c(F)m(ar)n(aday)g(T)m(r)n(ans.)j(II)p
Fl(,)13 b(3:227,)f(\(1984\).)37 2756 y Fi(On)k(Dip)q(ole)d(Momen)o(ts)i
(for)g(Ions)37 2835 y Fl(\\Molecular)f(Quadrup)q(ole)g(Momen)o(ts",)f
(A.D.)f(Buc)o(kingham,)g Fk(Quarterly)i(R)n(eviews)p
Fl(,)f(182)g(\(1958)g(or)h(1959\).)p eop
%%Page: 153 160
153 159 bop 75 35 a Fi(References)p 75 51 1763 2 v 75
195 a(On)15 b(P)o(olymers)75 272 y Fl(\\MNDO)g(Cluster)h(Mo)q(del)f
(Calculations)f(on)g(Organic)h(P)o(olymers",)f(J.J.P)m(.)g(Stew)o(art,)
h Fk(New)h(Polymeric)f(Ma-)75 322 y(terials)p Fl(,)d(1:53-61)g
(\(1987\).)75 371 y(\\Calculation)g(of)i(Elastic)g(Mo)q(duli)f(using)h
(Semiempirical)d(Metho)q(ds",)k(H.)e(E.)h(Klei,)g(J.J.P)m(.)f(Stew)o
(art,)h Fk(Int.)20 b(J.)75 421 y(Quant.)f(Chem.)p Fl(,)13
b(20:529-540)f(\(1986\).)p eop
%%Page: 154 161
154 160 bop 37 433 a Fj(Index)37 640 y Fl(+,)14 b(13)37
691 y(&,)g(12)37 741 y(0SCF,)g(13)37 791 y(1ELECTR)o(ON,)g(13)37
841 y(1SCF,)g(13)37 938 y(Ab)h(initio)d(total)h(energies,)i(72)37
988 y(AIDER,)f(13)37 1038 y(AIGIN,)g(14)37 1088 y(AIGOUT,)g(14)37
1138 y(AM1,)g(14)121 1188 y(elemen)o(ts)f(in,)g(44)121
1238 y(references,)j(150)37 1288 y(ANAL)m(YT,)e(14)37
1339 y(analytical)f(deriv)n(ativ)o(es,)g(68)37 1435 y(BAR,)h(14)37
1485 y(BIRADICAL,)g(14)37 1536 y(Boltzmann)f(constan)o(t,)h(71)37
1586 y(BONDS,)g(15)37 1636 y(Born{v)o(on)g(Karman,)e(100)37
1686 y Fi(Bo)o(yd,)k(Donald)e(B.)p Fl(,)f(69)37 1736
y(bugs)121 1786 y(lo)q(cating,)f(118)37 1883 y(C.I.,)h(15)37
1933 y(capp)q(ed)i(b)q(onds,)f(45)37 1983 y(CDC,)g(1)37
2033 y(CHAR)o(GE,)f(16)37 2083 y(cluster)j(mo)q(del,)c(100)37
2134 y(command)g(\014le)121 2184 y(COMPILE,)i(121)121
2234 y(MOP)m(A)o(C,)f(123)121 2284 y(RMOP)m(A)o(C,)g(123)37
2334 y(CONH)i(link)n(age,)d(67)37 2384 y(constan)o(ts)121
2434 y(ph)o(ysical,)g(71)37 2484 y(co)q(ordinates)121
2534 y(Cartesian,)h(42)121 2585 y(examples,)f(46)121
2635 y(Gaussian)162 2685 y(example,)g(66)121 2735 y(in)o(ternal)h(to)h
(Cartesian,)f(42)121 2785 y(reaction,)g(76)37 2835 y(COSMO,)i(99)991
640 y(CRA)m(Y{XMP)m(,)e(1)991 690 y(CYCLE,)h(95)991 786
y Fi(Danilof,)g(V.)i(I.)p Fl(,)e(v)991 836 y(data)1074
887 y(commas)e(in,)h(41)1074 937 y(for)h(ethene,)h(5)1074
987 y(for)f(p)q(olytetrah)o(ydrofuran,)f(6)1074 1037
y(for)h(p)q(olythene,)g(47)1074 1087 y(la)o(y)o(out,)f(6)1074
1137 y(MNRSD1)1116 1187 y(input,)g(49)1116 1237 y(output,)h(50)1074
1287 y(tabs)h(in,)e(41)1074 1337 y(TESTD)o(A)m(T)m(A)1116
1387 y(input,)g(55)1116 1437 y(output,)h(56)991 1487
y(Data)g(General,)f(1)991 1538 y(DCAR)m(T,)g(17)991 1588
y(DEBUG,)h(17)991 1638 y(DEC,)g(1)991 1688 y(de\014nitions)1074
1738 y(Boltzmann)f(constan)o(t,)h(71)1074 1788 y(v)o(elo)q(cit)o(y)g
(of)f(ligh)o(t,)f(71)991 1838 y(DELHOF,)i(113)991 1888
y(DENOUT,)g(17)991 1938 y(DENSITY,)g(4)991 1988 y(DENSITY)g(\(0\),)g
(17)991 2038 y(Dew)o(ar)g(researc)o(h)i(group,)d(3)991
2088 y(dihedral)h(angle)f(coherency)m(,)i(71)991 2138
y(dip)q(ole)f(momen)o(ts)1074 2188 y(of)g(ions,)f(152)991
2239 y(DRA)-5 b(W)14 b(program,)d(4)991 2289 y(DR)o(C)1074
2339 y(bac)o(kground,)j(76)1074 2389 y(conserv)n(ation)g(of)g(momen)o
(tum)o(,)c(77)1074 2439 y(de\014nition,)j(76)1074 2489
y(dumm)o(y)e(atoms)i(in,)g(79)1074 2539 y(k)o(eyw)o(ord)h(options,)f
(81)991 2635 y(Eigen)o(v)o(ector)1074 2685 y(follo)o(wing,)e(94)991
2735 y(elemen)o(ts)1074 2785 y(sp)q(eci\014cation)k(of,)e(44)991
2835 y(energy)m(,)h(72)p eop
%%Page: 155 162
155 161 bop 75 35 a Fi(INDEX)p 75 51 1763 2 v 75 195
a Fl(en)o(trop)o(y)m(,)13 b(72)75 245 y(error)i(messages,)e(105)75
295 y(ESP)158 345 y(installing,)f(124)75 394 y(Excimers,)h(97)75
486 y(Fluorescence,)j(97)75 535 y(force)e(constan)o(t,)g(82)75
585 y(force)g(constan)o(ts,)h(1,)e(61)75 635 y(frame)158
685 y(description)i(of,)d(86)75 735 y(F)m(ranc)o(k-Condon,)h(96)75
826 y(gas)h(constan)o(t,)g(R,)f(71)75 876 y(Gaussian)g(co)q(ordinates,)
h(42)75 926 y(geometry)158 976 y(\015ags)g(for,)f(43)75
1025 y(Gibbs)g(free)i(energy)m(,)f(74)75 1075 y(GMETR)m(Y)158
1125 y(description,)g(103)75 1175 y Fi(Gordon,)g(Mark)p
Fl(,)g(76)75 1225 y(Gould,)e(1)75 1274 y(grid)h(map,)f(46)75
1366 y(H{PRIORITY,)h(85)75 1416 y(heat)h(capacit)o(y)m(,)f(72)75
1465 y(heat)h(of)g(formation,)c(74)158 1515 y(criteria,)k(113)158
1565 y(molecular)e(standards,)i(147)75 1615 y(HELP)m(,)f(4)75
1665 y(Hessian,)h(94)75 1714 y Fi(Hirano,)h(Tsuneo)p
Fl(,)d(71)75 1806 y(IBM)i(PC-A)m(T,)f(1)75 1856 y(in)o(ternal)g(co)q
(ordinate)i(de\014nition,)e(41)75 1905 y(ions,)g(1)75
1955 y(IR)o(C)158 2005 y(de\014nition,)g(78)158 2055
y(example)g(of,)f(80)158 2105 y(example)h(of)g(restart,)i(80)158
2154 y(k)o(eyw)o(ords)f(for,)f(79)75 2204 y(isotop)q(es)158
2254 y(sp)q(eci\014cation)i(of,)d(44)75 2345 y Fi(Jensen,)i(F)l(rank)p
Fl(,)f(94)75 2437 y(k)o(eyw)o(ords)158 2487 y(debugging,)g(117)158
2536 y(sp)q(eci\014cation,)h(6)75 2586 y(KINETIC,)g(81)75
2636 y(kinetic)g(energy)158 2686 y(damping,)d(77)75 2736
y Fi(Klam)o(t,)k(Andreas)p Fl(,)d(v)75 2785 y Fi(Klyne)j(and)g(Prelog)p
Fl(,)d(71)75 2835 y Fi(Koram)o(bath,)j(Prak)m(ashan)p
Fl(,)d(v)1029 195 y Fi(Kurtz,)j(Henry)l(,)h(A.)p Fl(,)e(v)1029
287 y(LaT)m(eX,)f(v)1029 337 y(liquids,)f(77)1029 387
y(Lo)q(calized)i(orbitals,)f(2)1029 479 y(mass-w)o(eigh)o(ted)g(co)q
(ordinates,)h(62)1029 529 y(MECI)1112 579 y(description)g(of,)f(87)1029
629 y(messages,)g(105)1029 679 y(MNDO)1112 729 y(elemen)o(ts)h(in,)f
(44)1029 778 y(MODE,)h(95)1029 828 y(MOHELP)m(,)g(4)1029
878 y(molecular)e(orbitals,)h(1)1029 928 y(MOP)m(A)o(C)1112
978 y(geometric)g(structure,)j(101)1112 1028 y(cop)o(yrigh)o(t,)d(2)
1112 1078 y(cost,)h(2)1112 1128 y(criteria,)g(113)1112
1177 y(dev)o(elopmen)o(t,)e(3)1112 1227 y(electronic)j(structure,)g
(102)1112 1277 y(error)g(messages,)e(105)1112 1327 y(installing,)f(121)
1112 1377 y(programmi)o(ng)f(p)q(olicy)m(,)h(102)1112
1427 y(size)j(of,)d(126)1112 1477 y(using,)h(125)1112
1526 y(v)o(ersion)h(n)o(um)o(b)q(er,)f(52)1029 1576 y(MOSOL,)h(4)1029
1668 y(NONR,)f(94)1029 1718 y(normal)f(co)q(ordinate)i(analysis,)f(62)
1029 1811 y(OMIN,)h(94)1029 1903 y(partition)f(function,)g(72)1029
1953 y(P)m(A)m(TH)g(calculation,)g(63)1029 2003 y Fi(P)o(etts,)h(Dr.)21
b(J.)p Fl(,)13 b(123)1029 2052 y(Phosphorescence,)k(97)1029
2102 y(Photo)q(emission,)12 b(97)1029 2152 y(Photo)q(excitation)i
(energy)m(,)f(96)1029 2202 y(POLAR,)g(28)1029 2252 y(p)q(olymers,)f(1)
1112 2302 y(data)h(for,)h(6)1029 2352 y(Program)1112
2401 y(DENSITY,)g(4)1112 2451 y(MOHELP)m(,)g(4)1112 2501
y(MOSOL,)g(4)1029 2593 y(QCPE)g(address,)h(2)1029 2686
y(radicals,)e(1)1029 2735 y(reaction)h(co)q(ordinate)1112
2785 y(sp)q(eci\014cation,)g(46)1029 2835 y(Red-shift,)f(97)p
eop
%%Page: 156 163
156 162 bop 1640 35 a Fi(INDEX)p 37 51 1763 2 v 37 195
a Fl(reduced)16 b(mass,)d(82)37 245 y(references)121
295 y(AM1,)g(150)121 345 y(BF)o(GS)g(metho)q(d,)g(152)121
396 y(b)q(onds,)g(152)121 446 y(CI)g(deriv)n(ativ)o(es,)h(149)121
496 y(diagonalization,)c(152)121 546 y(dip)q(ole)j(momen)o(ts)f(of)h
(ions,)g(152)121 596 y(eigen)o(v)o(ector)h(follo)o(wing,)d(149)121
646 y(ESP)m(,)i(149)121 696 y(half-electron,)g(151)121
746 y(lo)q(calization,)e(151)121 796 y(MECI,)i(152)121
846 y(MINDO/3,)g(150)121 897 y(MNDO,)g(149)121 947 y(MO)h(v)n(alency)m
(,)e(152)121 997 y(on)h(G{DI)q(IS,)g(149)121 1047 y(PM3,)g(150)121
1097 y(p)q(olarizabilit)o(y)m(,)d(152)121 1147 y(p)q(olymers,)i(153)121
1197 y(pseudo-diagonalization,)f(151)121 1247 y(Pula)o(y's)i(con)o(v)o
(erger,)h(151)121 1297 y(SHIFT,)f(151)121 1347 y(SIGMA)g(metho)q(d,)g
(152)121 1398 y(thermo)q(dynamics,)e(152)121 1448 y(transition)i(state)
i(lo)q(cation,)d(152)37 1498 y(RMAX,)i(95)37 1548 y(RMIN,)g(95)37
1598 y(RSCAL,)g(94)37 1694 y(SCF)o(CR)m(T,)f(113)37 1744
y(SHUTDO)o(WN,)h(124)37 1795 y(sparkles,)h(45)37 1845
y(subroutines)121 1895 y(calls)e(in)g(MOP)m(A)o(C,)h(129)121
1945 y(description)g(of,)f(137)121 1995 y(full)f(list)i(of,)e(127)37
2045 y(sup)q(ercomputers,)j(1)37 2095 y(symmetry)e(functions)121
2145 y(de\014ned,)h(35)37 2242 y(T)m(a)o(ylor)f(expansion,)g(94)37
2292 y(THERMO)121 2342 y(example)f(of,)h(55)37 2392 y(TOL2,)h(113)37
2442 y(TOLER)o(G,)f(113)37 2492 y(TOLERX,)h(113)37 2542
y(TOLS1,)g(113)37 2592 y(transition)g(state,)g(1)37 2689
y(UNIX)121 2739 y(on-line)f(help,)g(124)37 2835 y(V)-5
b(AX,)15 b(2,)e(4)991 195 y(v)o(ersion)h(n)o(um)o(b)q(er)1074
245 y(of)g(MOP)m(A)o(C,)f(52)991 295 y(vibrational)g(analysis,)f(62)991
386 y(zero)j(p)q(oin)o(t)f(energy)m(,)f(61)p eop
%%Trailer
end
userdict /end-hook known{end-hook}if
%%EOF
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