# ch3f_acetone scan
import numpy as np
memory 24 GB

molecule ch3f_acetone {
 0 1
 C                  1.31232612   -0.07365212    0.00011400
 O                  0.09374250   -0.05478943    0.00007379
 C                  2.13049158   -1.34125691   -0.00005545
 C                  2.08675355    1.22113732   -0.00005046
 H                  2.77747996   -1.36452699    0.87768353
 H                  1.47574551   -2.20724853   -0.00107405
 H                  2.77868076   -1.36341744   -0.87696247
 H                  2.73257089    1.26647197    0.87768757
 H                  2.73380960    1.26540934   -0.87695843
 H                  1.40283472    2.06427896   -0.00106674
--
 0 1
 C                 -3.29429195   -0.00234627   -0.00003603
 H                 -3.62888995    0.89494573   -0.51486203
 H                 -3.64274795    0.00288673    1.02985997
 H                 -3.65649895   -0.88869227   -0.51514103
 F                  2 R 1 180 3 66.14352
 X                  2 1 15 A 11 47.43958

}

R1_vals=np.arange(2,5,.2)
print R1_vals
A2_vals=range(90,180,10)

table=Table(rows=['R','A'], cols=['E(Electrostatics)','E(Exchange)','E(Induction)','E(Dispersion)','E(Total Energy)'])

set basis = aug-cc-pvtz


for R in R1_vals:
        ch3f_acetone.R=R
        for A in A2_vals:
                ch3f_acetone.A=A
                energy('sapt2+3',molecule=ch3f_acetone)
                Eelst = get_variable('SAPT2+3 ELST ENERGY')
		Eexch = get_variable('SAPT2+3 EXCH ENERGY')
                Eind  = get_variable('SAPT2+3 IND ENERGY')
                Edisp = get_variable('SAPT2+3 DISP ENERGY')
                ET    = get_variable('SAPT2+3 TOTAL ENERGY')
                table[R][A] = [Eelst, Eexch, Eind,Edisp,ET]

print(table)