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    Length: 2304 (0x900)
    Types: TextFile
    Names: »gorotfitz«

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TextFile

;gosav time.300 lines.5000
rtxt=set 50
permanent rtxt.15
rtxt=edit algrotfit
g5/rotfit/rotfitz/,
l./time/,r/;/, Gz;/,l18,r/Rot/Rot,N/,l1,r/N/Gz/
l42,r//Q:=Q+1;/
l./= DR(l)/,l-1,r/else/else if l=Q then
      write(res,<:Gz = :>,<<-dd.dddddd>,Gz)
   else/,l./J1-J2/,r/>1/>0
       or -,(oblat==k12=k22 and (-,oblat)==k11=k21)/
l./sextic or/,r/Q do/Q-1 do/

l./Sextic/,l1,r/if Q/if Q-1/,r/Q;/Q-1;/,l6,g9/Q/Q-1/,i?
   write(res,<:

Coupling constant, Gz: :>,<<-dd.dddddd>,Gz);
   if ha then begin writecr;
   write(res,<:+-:>,false add 32,22,<<dd.000000>,sqrt(col(Q,Q)*s))
   end;
?,l2,r/4/6/
l./Pz6;/,r/;/,dG,norm1;/,l1,r/ imp/
      S1(0:30), imp/,l./J1-J2/,r/>1/>0 or -,(oblat==k12=k22
         and (-,oblat)==k11=k21)/,l./beta(1)/,i/
i:= if oblat then k12 else k11; i:= i*i;
/,l./alfa(j)/,d,i/
   alfa(j):= G*(K2-i) + (G1+G2*K2)*K2*K2;
/,l./H1:= 0;/,r/G/dG/,l3,i?
   if k=-1 then S1(i):=
     ((K2*1.560924'-5 - 7.213366'-3)*K2+1)*k0*G;
?,l./PG(zz)/,i?

if k=1 then begin
   k0:= if matr=1 then 2 else 1;
   j := if matr=1 then -1 else if matr=2 then 1 else 0;
   for i:=k0 step 1 until N do dG:= dG+S1(i+j)*S(i);
   dG:= dG*sqrt(norm*norm1)
end else norm1:= norm;
?,l./end mat/,l-1,r/1/2/,l./dE:= ai(Q)/,l-1,i?

if Gz<>0 then begin
   F:= dE/2; G:=(dG*Gz)**2; H:=sqrt(G+F*F);
   dE:= dE+2*G/(H+F);
   ai(Q-1):= 2*dG*dG*Gz*(2-G/((H+F)*H));
end else ai(Q-1):= 1;
?,l./Q1+1/,r/Q-1/Q-2/,l15,r/Q-1/Q-2/
l./DR(i):=/,r/Q/Q-1/,r/AO(i)/AO(i);/,l1,i/
   Gz:= Gz-AO(Q)
/,l11,i/
         end else if i=Q then begin
            Gz:= Gz+AO(i);
            cif(i-j):= cif(i-j)*abs Gz;
/,f
i rtxt
;gosav time.300
rotfitz
<Ethyl vinyl ether, g.s. (E - comp., v = 15.4 degrees)>
15001 4
16307.072370 2816.942934 2478.088434
-0.1139 14 
0.477893 -2.21924 36.997862 0.0821998 0.488354
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15
30 8 23 30 8 22 1 1.115
31 7 25 31 7 24 1 3.845
31 8 24 31 8 23 1 1.085
32 7 26 32 7 25 1 5.805
33 8 26 33 8 25 1 1.16
34 7 28 34 7 27 1 13.14
35 9 27 35 9 26 1 1.00
36 8 29 36 8 28 1 1.55
36 9 28 36 9 27 1 1.06
37 8 30 37 8 29 1 2.14
38 9 30 38 9 29 1 1.07
39 8 32 39 8 31 1 4.34
43 10 34 43 10 33 1 0.98
44 9 36 44 9 35 1 1.69
-1
▶EOF◀