ethanol-relaxed-scan                                                    
Scan      RB3LYP                                                      6-31G(d)            
Number of atoms                            I                9
Charge                                     I                0
Multiplicity                               I                1
Number of electrons                        I               26
Number of alpha electrons                  I               13
Number of beta electrons                   I               13
Number of basis functions                  I               57
Atomic numbers                             I   N=           9
           6           6           8           1           1           1
           1           1           1
Nuclear charges                            R   N=           9
  6.00000000E+00  6.00000000E+00  8.00000000E+00  1.00000000E+00  1.00000000E+00
  1.00000000E+00  1.00000000E+00  1.00000000E+00  1.00000000E+00
Real atomic weights                        R   N=           9
  1.20000000E+01  1.20000000E+01  1.59949146E+01  1.00782504E+00  1.00782504E+00
  1.00782504E+00  1.00782504E+00  1.00782504E+00  1.00782504E+00
Current cartesian coordinates              R   N=          27
  2.27058795E+00 -7.11951161E-01 -2.87483288E-01 -3.30760091E-03  9.40754119E-01
  3.39714351E-01 -2.34614476E+00 -3.91097002E-01  2.49397749E-01 -1.99692862E+00
 -2.12700828E+00 -2.06639100E-01  2.17432684E-01  1.74824694E+00  2.24123119E+00
 -1.03897403E-01  2.53292749E+00 -9.91228172E-01  4.02925303E+00  3.77360238E-01
 -1.97645826E-01  2.43122325E+00 -2.28592713E+00  1.05304073E+00  2.10808156E+00
 -1.49592112E+00 -2.20038764E+00
Total Energy                               R     -1.550316046199186E+02
Cartesian Gradient                         R   N=          27
 -4.42354701E-06 -1.40433636E-06  1.52677242E-06 -9.68848699E-07  4.14674575E-06
 -6.37065386E-06  1.02776214E-06 -4.41051838E-06  3.83813099E-06 -2.38508607E-07
 -2.20142916E-06 -1.31699502E-06 -5.94117851E-07 -9.47741343E-08  2.37319046E-07
  2.49657281E-06  3.96179174E-06  2.65126389E-06  2.46894800E-07 -9.50213636E-07
  5.51039036E-07  2.19210471E-06 -5.77199883E-07  8.32718579E-07  2.61687707E-07
  1.52993402E-06 -1.94959507E-06
