Commit: af7ac91812adb805d6e2b0e8aae276c6e13570f9 - MolDS (git)

Commit MetaInfo

• Révision: af7ac91812adb805d6e2b0e8aae276c6e13570f9 (tree)
• l'heure: 2012-12-05 17:51:41
• Auteur: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Message de Log

Regenerate the reference output for testing BFGS with GDIIS. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1183 1136aad2-a195-0410-b898-f5ea1d11b9d8

Change Summary

• modified: test/c2h6_pm3pddg_opt_bfgs.dat
• modified: test/ch4_pm3_opt_bfgs.dat

Modification

--- a/test/c2h6_pm3pddg_opt_bfgs.dat
+++ b/test/c2h6_pm3pddg_opt_bfgs.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2012/12/5(Wed.) 2:14:20  <<<<<
+     >>>>>  Welcome to the MolDS world at 2012/12/5(Wed.) 17:43:39  <<<<<
 
 
 **********  START: Parse input  **********
@@ -66,13 +66,13 @@ SCF iter=2: RMS density=0.953825787215980
 SCF iter=3: RMS density=0.523019383342595
 SCF iter=4: RMS density=0.287694781515639
 SCF iter=5: RMS density=0.158473555927061
-SCF iter=6: RMS density=0.001365259404942
-SCF iter=7: RMS density=0.000269846866925
-SCF iter=8: RMS density=0.000098252575171
-SCF iter=9: RMS density=0.000042078671252
-SCF iter=10: RMS density=0.000013333148838
-SCF iter=11: RMS density=0.000002624318414
-SCF iter=12: RMS density=0.000000435961070
+SCF iter=6: RMS density=0.001365259404946
+SCF iter=7: RMS density=0.000269846866953
+SCF iter=8: RMS density=0.000098252575184
+SCF iter=9: RMS density=0.000042078671260
+SCF iter=10: RMS density=0.000013333148831
+SCF iter=11: RMS density=0.000002624318413
+SCF iter=12: RMS density=0.000000435961071
 
 
 
@@ -121,101 +121,83 @@ SCF iter=12: RMS density=0.000000435961070
 	Mulliken charge:	0	6	H	1.000000e+00	9.774623e-02
 	Mulliken charge:	0	7	H	1.000000e+00	1.088898e-01
 
-	Elapsed time(omp) for the SCF = 0.098666[s].
+	Elapsed time(omp) for the SCF = 0.033978[s].
 **********  DONE: PM3/PDDG-SCF  **********
 
 
 
 ==========  START: BFGS step 1
 
-Eigenvalues of the raw Hessian:
-1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00
-1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00
-1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00
-1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00
-Eigenvalues of the level shifted hessian:
-1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00
-1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00
-1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.052902
-2nd lowest eigenvalue of the augmented Hessian = 0.014146
-3rd lowest eigenvalue of the augmented Hessian = 0.089778
-Calculated RFO step size                       = 0.568808
-Trust radius is 0.300000
-Scaling factor is increased to 2.085630e+00.
-Recalculating RFO step...
-Lowest eigenvalue of the augmented Hessian     = -0.080421
-2nd lowest eigenvalue of the augmented Hessian = 0.008273
-3rd lowest eigenvalue of the augmented Hessian = 0.043149
-Calculated RFO step size                       = 0.243083
+Lowest eigenvalue of the augmented Hessian     = -0.041555
+2nd lowest eigenvalue of the augmented Hessian = 1.000000
+3rd lowest eigenvalue of the augmented Hessian = 1.000000
+Calculated RFO step size                       = 0.199742
 Trust radius is 0.300000
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.320432e-01	1.922639e-01	-4.794882e-02		-6.987425e-02	1.017417e-01	-2.537342e-02
-	Atom coordinates:	1	C	3.094331e+00	5.761563e-03	-1.500298e-01		1.637450e+00	3.048888e-03	-7.939237e-02
-	Atom coordinates:	2	H	-7.361439e-01	2.162013e+00	-3.174908e-03		-3.895506e-01	1.144088e+00	-1.680089e-03
-	Atom coordinates:	3	H	-5.313299e-01	-9.706738e-01	-1.705541e+00		-2.811677e-01	-5.136584e-01	-9.025334e-01
-	Atom coordinates:	4	H	-7.188585e-01	-8.997219e-01	1.539972e+00		-3.804035e-01	-4.761123e-01	8.149183e-01
-	Atom coordinates:	5	H	3.696257e+00	1.008500e+00	-1.748769e+00		1.955975e+00	5.336753e-01	-9.254085e-01
-	Atom coordinates:	6	H	3.549410e+00	1.082269e+00	1.587587e+00		1.878267e+00	5.727121e-01	8.401147e-01
-	Atom coordinates:	7	H	3.366744e+00	-2.092863e+00	-2.279865e-01		1.781604e+00	-1.107495e+00	-1.206453e-01
+	Atom coordinates:	0	C	-1.018782e-01	1.860707e-01	-5.958538e-02		-5.391164e-02	9.846439e-02	-3.153123e-02
+	Atom coordinates:	1	C	3.082229e+00	-1.058657e-03	-1.291652e-01		1.631046e+00	-5.602173e-04	-6.835129e-02
+	Atom coordinates:	2	H	-7.262879e-01	2.157269e+00	-9.416883e-04		-3.843350e-01	1.141577e+00	-4.983200e-04
+	Atom coordinates:	3	H	-5.247671e-01	-9.697831e-01	-1.701785e+00		-2.776948e-01	-5.131871e-01	-9.005457e-01
+	Atom coordinates:	4	H	-7.135329e-01	-9.111423e-01	1.556784e+00		-3.775853e-01	-4.821557e-01	8.238148e-01
+	Atom coordinates:	5	H	3.715909e+00	1.015790e+00	-1.764954e+00		1.966374e+00	5.375331e-01	-9.339735e-01
+	Atom coordinates:	6	H	3.522512e+00	1.005328e+00	1.532309e+00		1.864033e+00	5.319964e-01	8.108629e-01
+	Atom coordinates:	7	H	3.334183e+00	-1.994924e+00	-1.885526e-01		1.764374e+00	-1.055668e+00	-9.977773e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.472402e+00	8.880387e-02	-9.778177e-02		7.791618e-01	4.699298e-02	-5.174388e-02
+	Center of Mass:	1.479012e+00	8.404205e-02	-9.440507e-02		7.826594e-01	4.447314e-02	-4.995701e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.472405e+00	8.880682e-02	-9.778212e-02		7.791631e-01	4.699454e-02	-5.174407e-02
+	Center of Core:	1.479015e+00	8.404450e-02	-9.440506e-02		7.826611e-01	4.447443e-02	-4.995701e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.250777e+00	-3.403565e+01
-	Energy of MO:	1	occ	-8.711234e-01	-2.370466e+01
-	Energy of MO:	2	occ	-5.660840e-01	-1.540405e+01
-	Energy of MO:	3	occ	-5.439226e-01	-1.480101e+01
-	Energy of MO:	4	occ	-4.666093e-01	-1.269719e+01
-	Energy of MO:	5	occ	-4.608189e-01	-1.253962e+01
-	Energy of MO:	6	occ	-4.307847e-01	-1.172234e+01
-	Energy of MO:	7	unocc	1.134927e-01	3.088318e+00
-	Energy of MO:	8	unocc	1.420815e-01	3.866265e+00
-	Energy of MO:	9	unocc	1.556755e-01	4.236179e+00
-	Energy of MO:	10	unocc	1.778769e-01	4.840316e+00
-	Energy of MO:	11	unocc	1.820650e-01	4.954281e+00
-	Energy of MO:	12	unocc	1.902841e-01	5.177935e+00
-	Energy of MO:	13	unocc	1.977454e-01	5.380969e+00
+	Energy of MO:	0	occ	-1.264499e+00	-3.440905e+01
+	Energy of MO:	1	occ	-8.734273e-01	-2.376736e+01
+	Energy of MO:	2	occ	-5.712708e-01	-1.554519e+01
+	Energy of MO:	3	occ	-5.468361e-01	-1.488029e+01
+	Energy of MO:	4	occ	-4.681963e-01	-1.274037e+01
+	Energy of MO:	5	occ	-4.602042e-01	-1.252289e+01
+	Energy of MO:	6	occ	-4.367182e-01	-1.188380e+01
+	Energy of MO:	7	unocc	1.170423e-01	3.184910e+00
+	Energy of MO:	8	unocc	1.473530e-01	4.009712e+00
+	Energy of MO:	9	unocc	1.588573e-01	4.322762e+00
+	Energy of MO:	10	unocc	1.754121e-01	4.773245e+00
+	Energy of MO:	11	unocc	1.845414e-01	5.021667e+00
+	Energy of MO:	12	unocc	1.911853e-01	5.202459e+00
+	Energy of MO:	13	unocc	2.002867e-01	5.450121e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.227252e+01	-3.339550e+02
+	Electronic energy(SCF):	-1.227649e+01	-3.340629e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.130607e+01	5.797724e+02
+	Core repulsion energy:	2.148266e+01	5.845776e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	1.600366e-01	5.428155e-02	3.985591e-02	1.736280e-01		4.067725e-01	1.379700e-01	1.013036e-01	4.413185e-01
+	Total Dipole moment(SCF):	-2.679555e-02	1.247574e-01	-3.075553e-02	1.312567e-01		-6.810751e-02	3.171018e-01	-7.817277e-02	3.336213e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	2.984727e-01	2.159513e-01	2.073271e-02	3.689861e-01		7.586421e-01	5.488935e-01	5.269731e-02	9.378693e-01
+	Electronic Dipole moment(SCF):	1.499950e-01	2.587948e-01	-3.028411e-02	3.006500e-01		3.812494e-01	6.577910e-01	-7.697455e-02	7.641762e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-1.384361e-01	-1.616697e-01	1.912319e-02	2.136992e-01		-3.518696e-01	-4.109235e-01	4.860632e-02	5.431693e-01
+	Core Dipole moment:		-1.767906e-01	-1.340374e-01	-4.714162e-04	2.218584e-01		-4.493569e-01	-3.406892e-01	-1.198221e-03	5.639080e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-2.996847e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.833299e-01
-	Mulliken charge:	0	2	H	1.000000e+00	1.092978e-01
-	Mulliken charge:	0	3	H	1.000000e+00	8.872746e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.750461e-02
-	Mulliken charge:	0	5	H	1.000000e+00	9.345043e-02
-	Mulliken charge:	0	6	H	1.000000e+00	9.695804e-02
-	Mulliken charge:	0	7	H	1.000000e+00	1.070763e-01
+	Mulliken charge:	0	0	C	4.000000e+00	-2.991837e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.790566e-01
+	Mulliken charge:	0	2	H	1.000000e+00	1.087180e-01
+	Mulliken charge:	0	3	H	1.000000e+00	8.921733e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.636099e-02
+	Mulliken charge:	0	5	H	1.000000e+00	9.525392e-02
+	Mulliken charge:	0	6	H	1.000000e+00	9.478611e-02
+	Mulliken charge:	0	7	H	1.000000e+00	1.039040e-01
 
 
-actual energy change          = -2.740029e-02
-expected energy change        = -2.288324e-02
-actual/expected energy change = 1.197396
+actual energy change          = -3.136512e-02
+expected energy change        = -2.077744e-02
+actual/expected energy change = 1.509576
 
 	====== Optimization Logs ======
-	Energy difference:  -2.740029e-02 [a.u.]
+	Energy difference:  -3.136512e-02 [a.u.]
 	Max gradient:  1.235167e-01 [a.u.]
 	Rms gradient:  4.246650e-02 [a.u.]
 
@@ -223,1666 +205,1618 @@ actual/expected energy change = 1.197396
 
 ==========  START: BFGS step 2
 
-Eigenvalues of the raw Hessian:
-1.123941e-13,	9.043752e-02,	2.937907e-01,	3.295345e-01,	4.360719e-01,	6.517775e-01
-8.583470e-01,	1.188766e+00,	1.244581e+00,	1.253923e+00,	1.265613e+00,	1.280728e+00
-1.299607e+00,	1.370861e+00,	1.373263e+00,	1.434081e+00,	1.445124e+00,	1.577504e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-8.828651e-03,	3.760438e-01,	4.744497e-01,	7.880272e-01,	4.414493e-01,	9.052235e-01
-1.301892e+00,	1.202957e+00,	1.513386e+00,	1.591826e+00,	1.288284e+00,	1.291118e+00
-1.306398e+00,	1.405174e+00,	1.384848e+00,	1.516467e+00,	1.537250e+00,	1.605647e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.092165
-2nd lowest eigenvalue of the augmented Hessian = 0.075089
-3rd lowest eigenvalue of the augmented Hessian = 0.376515
-Calculated RFO step size                       = 0.857102
-Trust radius is 0.300000
-Scaling factor is increased to 3.142707e+00.
-Recalculating RFO step...
-Lowest eigenvalue of the augmented Hessian     = -0.110091
-2nd lowest eigenvalue of the augmented Hessian = 0.045249
-3rd lowest eigenvalue of the augmented Hessian = 0.120085
-Calculated RFO step size                       = 0.273842
+Lowest eigenvalue of the augmented Hessian     = -0.037153
+2nd lowest eigenvalue of the augmented Hessian = 0.422546
+3rd lowest eigenvalue of the augmented Hessian = 1.000000
+Calculated RFO step size                       = 0.293262
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.229485)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.281814e-02	1.820651e-01	-1.005504e-01		-6.783069e-03	9.634472e-02	-5.320896e-02
-	Atom coordinates:	1	C	2.937532e+00	7.485219e-05	-8.253913e-02		1.554475e+00	3.961007e-05	-4.367783e-02
-	Atom coordinates:	2	H	-7.456887e-01	2.160368e+00	-7.447609e-03		-3.946014e-01	1.143217e+00	-3.941105e-03
-	Atom coordinates:	3	H	-5.594578e-01	-9.565195e-01	-1.707933e+00		-2.960523e-01	-5.061683e-01	-9.037991e-01
-	Atom coordinates:	4	H	-7.414175e-01	-9.077072e-01	1.574909e+00		-3.923412e-01	-4.803380e-01	8.334058e-01
-	Atom coordinates:	5	H	3.720133e+00	1.030736e+00	-1.799247e+00		1.968610e+00	5.454420e-01	-9.521207e-01
-	Atom coordinates:	6	H	3.578813e+00	9.888513e-01	1.547649e+00		1.893826e+00	5.232776e-01	8.189806e-01
-	Atom coordinates:	7	H	3.411271e+00	-2.010319e+00	-1.807311e-01		1.805167e+00	-1.063815e+00	-9.563876e-02
+	Atom coordinates:	0	C	5.051181e-02	1.725329e-01	-1.167381e-01		2.672970e-02	9.130049e-02	-6.177516e-02
+	Atom coordinates:	1	C	2.873413e+00	1.743920e-02	-8.401465e-02		1.520545e+00	9.228428e-03	-4.445864e-02
+	Atom coordinates:	2	H	-7.315393e-01	2.146320e+00	-9.383153e-03		-3.871139e-01	1.135784e+00	-4.965351e-03
+	Atom coordinates:	3	H	-5.641815e-01	-9.515745e-01	-1.710459e+00		-2.985520e-01	-5.035515e-01	-9.051357e-01
+	Atom coordinates:	4	H	-7.217385e-01	-9.131434e-01	1.586533e+00		-3.819276e-01	-4.832147e-01	8.395573e-01
+	Atom coordinates:	5	H	3.726473e+00	1.033702e+00	-1.806119e+00		1.971965e+00	5.470117e-01	-9.557570e-01
+	Atom coordinates:	6	H	3.574511e+00	1.014560e+00	1.573694e+00		1.891550e+00	5.368818e-01	8.327629e-01
+	Atom coordinates:	7	H	3.380918e+00	-2.032287e+00	-1.894042e-01		1.789105e+00	-1.075440e+00	-1.002284e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.458653e+00	8.299111e-02	-9.233358e-02		7.718861e-01	4.391700e-02	-4.886082e-02
+	Center of Mass:	1.458364e+00	8.585702e-02	-9.879686e-02		7.717332e-01	4.543358e-02	-5.228105e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.458654e+00	8.299345e-02	-9.233335e-02		7.718867e-01	4.391824e-02	-4.886070e-02
+	Center of Core:	1.458366e+00	8.585966e-02	-9.879732e-02		7.717338e-01	4.543497e-02	-5.228129e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.275431e+00	-3.470651e+01
-	Energy of MO:	1	occ	-8.576390e-01	-2.333773e+01
-	Energy of MO:	2	occ	-5.713136e-01	-1.554636e+01
-	Energy of MO:	3	occ	-5.446948e-01	-1.482202e+01
-	Energy of MO:	4	occ	-4.839640e-01	-1.316944e+01
-	Energy of MO:	5	occ	-4.511612e-01	-1.227682e+01
-	Energy of MO:	6	occ	-4.318537e-01	-1.175143e+01
-	Energy of MO:	7	unocc	1.340821e-01	3.648589e+00
-	Energy of MO:	8	unocc	1.490533e-01	4.055979e+00
-	Energy of MO:	9	unocc	1.607821e-01	4.375139e+00
-	Energy of MO:	10	unocc	1.701629e-01	4.630405e+00
-	Energy of MO:	11	unocc	1.760762e-01	4.791315e+00
-	Energy of MO:	12	unocc	1.849476e-01	5.032721e+00
-	Energy of MO:	13	unocc	1.995427e-01	5.429878e+00
+	Energy of MO:	0	occ	-1.286777e+00	-3.501525e+01
+	Energy of MO:	1	occ	-8.457145e-01	-2.301325e+01
+	Energy of MO:	2	occ	-5.741427e-01	-1.562334e+01
+	Energy of MO:	3	occ	-5.472189e-01	-1.489070e+01
+	Energy of MO:	4	occ	-4.998986e-01	-1.360304e+01
+	Energy of MO:	5	occ	-4.417801e-01	-1.202154e+01
+	Energy of MO:	6	occ	-4.223538e-01	-1.149292e+01
+	Energy of MO:	7	unocc	1.375514e-01	3.742994e+00
+	Energy of MO:	8	unocc	1.487749e-01	4.048403e+00
+	Energy of MO:	9	unocc	1.536229e-01	4.180325e+00
+	Energy of MO:	10	unocc	1.695304e-01	4.613193e+00
+	Energy of MO:	11	unocc	1.784247e-01	4.855223e+00
+	Energy of MO:	12	unocc	1.837005e-01	4.998786e+00
+	Energy of MO:	13	unocc	1.986203e-01	5.404776e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.229334e+01	-3.345215e+02
+	Electronic energy(SCF):	-1.229451e+01	-3.345532e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.159733e+01	5.876981e+02
+	Core repulsion energy:	2.171391e+01	5.908703e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-2.551197e-02	1.295393e-01	-3.756105e-02	1.372666e-01		-6.484497e-02	3.292560e-01	-9.547070e-02	3.488969e-01
+	Total Dipole moment(SCF):	4.808970e-02	1.157971e-01	-1.615566e-02	1.264222e-01		1.222319e-01	2.943268e-01	-4.106359e-02	3.213333e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	3.314001e-02	2.574782e-01	-2.506899e-02	2.608098e-01		8.423353e-02	6.544444e-01	-6.371903e-02	6.629124e-01
+	Electronic Dipole moment(SCF):	1.050654e-01	2.603665e-01	-4.116935e-02	2.837682e-01		2.670498e-01	6.617859e-01	-1.046421e-01	7.212670e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-5.865198e-02	-1.279389e-01	-1.249206e-02	1.412957e-01		-1.490785e-01	-3.251884e-01	-3.175167e-02	3.591379e-01
+	Core Dipole moment:		-5.697574e-02	-1.445695e-01	2.501369e-02	1.573920e-01		-1.448179e-01	-3.674591e-01	6.357848e-02	4.000508e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-2.767182e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.679725e-01
-	Mulliken charge:	0	2	H	1.000000e+00	1.044788e-01
-	Mulliken charge:	0	3	H	1.000000e+00	8.792623e-02
-	Mulliken charge:	0	4	H	1.000000e+00	7.944211e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.580303e-02
-	Mulliken charge:	0	6	H	1.000000e+00	9.012815e-02
-	Mulliken charge:	0	7	H	1.000000e+00	9.691231e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-2.717156e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.647855e-01
+	Mulliken charge:	0	2	H	1.000000e+00	1.012935e-01
+	Mulliken charge:	0	3	H	1.000000e+00	8.768042e-02
+	Mulliken charge:	0	4	H	1.000000e+00	7.754684e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.450324e-02
+	Mulliken charge:	0	6	H	1.000000e+00	9.057190e-02
+	Mulliken charge:	0	7	H	1.000000e+00	9.490527e-02
 
 
-actual energy change          = -2.081834e-02
-expected energy change        = -2.836105e-02
-actual/expected energy change = 0.734047
+actual energy change          = -1.802073e-02
+expected energy change        = -1.857665e-02
+actual/expected energy change = 0.970074
 
 	====== Optimization Logs ======
-	Energy difference:  -2.081834e-02 [a.u.]
-	Max gradient:  9.148701e-02 [a.u.]
-	Rms gradient:  2.839365e-02 [a.u.]
+	Energy difference:  -1.802073e-02 [a.u.]
+	Max gradient:  9.653846e-02 [a.u.]
+	Rms gradient:  2.687449e-02 [a.u.]
 
 
 
 ==========  START: BFGS step 3
 
-Eigenvalues of the raw Hessian:
-2.969707e-02,	3.370141e-01,	3.951640e-01,	5.217364e-01,	7.820181e-01,	9.156854e-01
-1.207431e+00,	1.288324e+00,	1.296133e+00,	1.299948e+00,	1.310452e+00,	1.384992e+00
-1.422641e+00,	1.513299e+00,	1.518318e+00,	1.568228e+00,	1.605556e+00,	1.689730e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-4.999558e-02,	5.914159e-01,	6.696834e-01,	6.196645e-01,	1.273399e+00,	1.036807e+00
-1.246544e+00,	1.329933e+00,	1.463815e+00,	1.439230e+00,	1.395185e+00,	1.401521e+00
-1.458647e+00,	2.184064e+00,	1.758187e+00,	1.700080e+00,	1.643360e+00,	2.649869e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.006272
-2nd lowest eigenvalue of the augmented Hessian = 0.051287
-3rd lowest eigenvalue of the augmented Hessian = 0.593986
-Calculated RFO step size                       = 0.170385
+Lowest eigenvalue of the augmented Hessian     = -0.003292
+2nd lowest eigenvalue of the augmented Hessian = 0.495486
+3rd lowest eigenvalue of the augmented Hessian = 1.000000
+Calculated RFO step size                       = 0.056676
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.315519)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.012038)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	5.225421e-02	1.656561e-01	-9.527654e-02		2.765174e-02	8.766143e-02	-5.041817e-02
-	Atom coordinates:	1	C	2.871237e+00	-1.356274e-03	-7.983436e-02		1.519393e+00	-7.177091e-04	-4.224653e-02
-	Atom coordinates:	2	H	-7.368054e-01	2.145840e+00	-1.350088e-02		-3.899006e-01	1.135530e+00	-7.144356e-03
-	Atom coordinates:	3	H	-5.741734e-01	-9.549833e-01	-1.715659e+00		-3.038395e-01	-5.053554e-01	-9.078877e-01
-	Atom coordinates:	4	H	-7.362486e-01	-9.021618e-01	1.575093e+00		-3.896060e-01	-4.774034e-01	8.335033e-01
-	Atom coordinates:	5	H	3.726267e+00	1.018403e+00	-1.794539e+00		1.971856e+00	5.389158e-01	-9.496292e-01
-	Atom coordinates:	6	H	3.593606e+00	1.080342e+00	1.608791e+00		1.901655e+00	5.716925e-01	8.513355e-01
-	Atom coordinates:	7	H	3.392230e+00	-2.064191e+00	-2.409646e-01		1.795091e+00	-1.092323e+00	-1.275130e-01
+	Atom coordinates:	0	C	2.408517e-02	1.720948e-01	-9.918433e-02		1.274532e-02	9.106864e-02	-5.248609e-02
+	Atom coordinates:	1	C	2.899544e+00	1.772334e-02	-9.478639e-02		1.534373e+00	9.378787e-03	-5.015879e-02
+	Atom coordinates:	2	H	-7.267315e-01	2.133732e+00	-1.461132e-02		-3.845698e-01	1.129122e+00	-7.731978e-03
+	Atom coordinates:	3	H	-5.709655e-01	-9.496313e-01	-1.714051e+00		-3.021419e-01	-5.025233e-01	-9.070367e-01
+	Atom coordinates:	4	H	-7.153685e-01	-9.024076e-01	1.572617e+00		-3.785567e-01	-4.775335e-01	8.321932e-01
+	Atom coordinates:	5	H	3.716874e+00	1.024025e+00	-1.787933e+00		1.966885e+00	5.418908e-01	-9.461336e-01
+	Atom coordinates:	6	H	3.578228e+00	1.009636e+00	1.570323e+00		1.893517e+00	5.342766e-01	8.309792e-01
+	Atom coordinates:	7	H	3.382702e+00	-2.017623e+00	-1.882644e-01		1.790049e+00	-1.067680e+00	-9.962522e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.458206e+00	7.646310e-02	-8.941408e-02		7.716494e-01	4.046253e-02	-4.731589e-02
+	Center of Mass:	1.458256e+00	8.580067e-02	-9.631520e-02		7.716760e-01	4.540376e-02	-5.096781e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.458207e+00	7.646474e-02	-8.941354e-02		7.716499e-01	4.046340e-02	-4.731561e-02
+	Center of Core:	1.458257e+00	8.580331e-02	-9.631539e-02		7.716766e-01	4.540515e-02	-5.096791e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.281765e+00	-3.487887e+01
-	Energy of MO:	1	occ	-8.428256e-01	-2.293464e+01
-	Energy of MO:	2	occ	-5.726203e-01	-1.558192e+01
-	Energy of MO:	3	occ	-5.448968e-01	-1.482752e+01
-	Energy of MO:	4	occ	-5.006214e-01	-1.362271e+01
-	Energy of MO:	5	occ	-4.399670e-01	-1.197221e+01
-	Energy of MO:	6	occ	-4.203555e-01	-1.143855e+01
-	Energy of MO:	7	unocc	1.368574e-01	3.724108e+00
-	Energy of MO:	8	unocc	1.473733e-01	4.010264e+00
-	Energy of MO:	9	unocc	1.532276e-01	4.169569e+00
-	Energy of MO:	10	unocc	1.663744e-01	4.527314e+00
-	Energy of MO:	11	unocc	1.788860e-01	4.867775e+00
-	Energy of MO:	12	unocc	1.836960e-01	4.998664e+00
-	Energy of MO:	13	unocc	1.963141e-01	5.342021e+00
+	Energy of MO:	0	occ	-1.284867e+00	-3.496330e+01
+	Energy of MO:	1	occ	-8.523825e-01	-2.319469e+01
+	Energy of MO:	2	occ	-5.724612e-01	-1.557759e+01
+	Energy of MO:	3	occ	-5.487359e-01	-1.493198e+01
+	Energy of MO:	4	occ	-4.936553e-01	-1.343315e+01
+	Energy of MO:	5	occ	-4.451959e-01	-1.211449e+01
+	Energy of MO:	6	occ	-4.285238e-01	-1.166082e+01
+	Energy of MO:	7	unocc	1.373054e-01	3.736301e+00
+	Energy of MO:	8	unocc	1.498948e-01	4.078878e+00
+	Energy of MO:	9	unocc	1.592263e-01	4.332802e+00
+	Energy of MO:	10	unocc	1.714680e-01	4.665918e+00
+	Energy of MO:	11	unocc	1.750762e-01	4.764105e+00
+	Energy of MO:	12	unocc	1.864208e-01	5.072808e+00
+	Energy of MO:	13	unocc	1.981057e-01	5.390774e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.229389e+01	-3.345366e+02
+	Electronic energy(SCF):	-1.229673e+01	-3.346137e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.164393e+01	5.889660e+02
+	Core repulsion energy:	2.170727e+01	5.906896e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	1.510518e-01	1.027495e-01	4.009534e-02	1.870341e-01		3.839355e-01	2.611633e-01	1.019122e-01	4.753934e-01
+	Total Dipole moment(SCF):	3.887015e-02	1.083449e-01	-1.821732e-02	1.165391e-01		9.879808e-02	2.753852e-01	-4.630382e-02	2.962130e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	2.071081e-01	1.928071e-01	6.952895e-02	2.913806e-01		5.264165e-01	4.900668e-01	1.767250e-01	7.406157e-01
+	Electronic Dipole moment(SCF):	9.521853e-02	2.525874e-01	-2.883016e-02	2.714740e-01		2.420214e-01	6.420132e-01	-7.327896e-02	6.900182e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-5.605631e-02	-9.005758e-02	-2.943361e-02	1.100864e-01		-1.424810e-01	-2.289036e-01	-7.481278e-02	2.798118e-01
+	Core Dipole moment:		-5.634838e-02	-1.442425e-01	1.061283e-02	1.552214e-01		-1.432233e-01	-3.666280e-01	2.697514e-02	3.945335e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-2.715342e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.647897e-01
-	Mulliken charge:	0	2	H	1.000000e+00	1.003122e-01
-	Mulliken charge:	0	3	H	1.000000e+00	8.532559e-02
-	Mulliken charge:	0	4	H	1.000000e+00	7.935571e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.098805e-02
-	Mulliken charge:	0	6	H	1.000000e+00	9.256607e-02
-	Mulliken charge:	0	7	H	1.000000e+00	9.777627e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-2.736272e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.667017e-01
+	Mulliken charge:	0	2	H	1.000000e+00	1.013219e-01
+	Mulliken charge:	0	3	H	1.000000e+00	8.687857e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.027830e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.660539e-02
+	Mulliken charge:	0	6	H	1.000000e+00	9.009865e-02
+	Mulliken charge:	0	7	H	1.000000e+00	9.514609e-02
 
 
-actual energy change          = -5.543080e-04
-expected energy change        = -3.135842e-03
-actual/expected energy change = 0.176765
+actual energy change          = -2.222940e-03
+expected energy change        = -1.646052e-03
+actual/expected energy change = 1.350468
 
 	====== Optimization Logs ======
-	Energy difference:  -5.543080e-04 [a.u.]
-	Max gradient:  3.893924e-02 [a.u.]
-	Rms gradient:  1.628045e-02 [a.u.]
+	Energy difference:  -2.222940e-03 [a.u.]
+	Max gradient:  3.011392e-02 [a.u.]
+	Rms gradient:  1.379056e-02 [a.u.]
 
 
 
 ==========  START: BFGS step 4
 
-Eigenvalues of the raw Hessian:
-1.150536e-01,	5.437260e-01,	6.380022e-01,	7.003171e-01,	1.042086e+00,	1.244229e+00
-1.270389e+00,	1.331259e+00,	1.384466e+00,	1.401571e+00,	1.420530e+00,	1.446233e+00
-1.494730e+00,	1.643885e+00,	1.679082e+00,	1.761189e+00,	2.186759e+00,	2.245484e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-1.583230e-01,	7.547343e-01,	8.199001e-01,	8.380987e-01,	1.058881e+00,	1.261882e+00
-1.774613e+00,	1.338887e+00,	1.409264e+00,	1.406446e+00,	1.461984e+00,	1.483409e+00
-1.499136e+00,	1.654577e+00,	1.681105e+00,	1.792821e+00,	2.301784e+00,	2.372757e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.005680
-2nd lowest eigenvalue of the augmented Hessian = 0.161919
-3rd lowest eigenvalue of the augmented Hessian = 0.754769
-Calculated RFO step size                       = 0.152770
-Trust radius is 0.075000
-Scaling factor is increased to 2.240631e+00.
-Recalculating RFO step...
-Lowest eigenvalue of the augmented Hessian     = -0.011761
-2nd lowest eigenvalue of the augmented Hessian = 0.077771
-3rd lowest eigenvalue of the augmented Hessian = 0.336917
-Calculated RFO step size                       = 0.136587
-Trust radius is 0.075000
-Scaling factor is increased to 4.488610e+00.
-Recalculating RFO step...
-Lowest eigenvalue of the augmented Hessian     = -0.019612
-2nd lowest eigenvalue of the augmented Hessian = 0.045710
-3rd lowest eigenvalue of the augmented Hessian = 0.168285
-Calculated RFO step size                       = 0.104678
-Trust radius is 0.075000
-Scaling factor is increased to 6.891268e+00.
-Recalculating RFO step...
-Lowest eigenvalue of the augmented Hessian     = -0.025173
-2nd lowest eigenvalue of the augmented Hessian = 0.034426
-3rd lowest eigenvalue of the augmented Hessian = 0.109707
-Calculated RFO step size                       = 0.080370
-Trust radius is 0.075000
-Scaling factor is increased to 8.123156e+00.
-Recalculating RFO step...
-Lowest eigenvalue of the augmented Hessian     = -0.027389
-2nd lowest eigenvalue of the augmented Hessian = 0.030972
-3rd lowest eigenvalue of the augmented Hessian = 0.093113
-Calculated RFO step size                       = 0.071429
-Trust radius is 0.075000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.572473)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.219702)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.783202)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
+Lowest eigenvalue of the augmented Hessian     = -0.003478
+2nd lowest eigenvalue of the augmented Hessian = 0.455120
+3rd lowest eigenvalue of the augmented Hessian = 0.826875
+Calculated RFO step size                       = 0.083978
+Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	3.539769e-02	1.674298e-01	-9.078648e-02		1.873165e-02	8.860005e-02	-4.804213e-02
-	Atom coordinates:	1	C	2.878294e+00	9.399557e-03	-9.121593e-02		1.523127e+00	4.974031e-03	-4.826939e-02
-	Atom coordinates:	2	H	-7.353861e-01	2.138121e+00	-1.694907e-02		-3.891496e-01	1.131445e+00	-8.969062e-03
-	Atom coordinates:	3	H	-5.824940e-01	-9.513643e-01	-1.718977e+00		-3.082425e-01	-5.034403e-01	-9.096435e-01
-	Atom coordinates:	4	H	-7.349781e-01	-8.964744e-01	1.568503e+00		-3.889337e-01	-4.743938e-01	8.300162e-01
-	Atom coordinates:	5	H	3.716496e+00	1.013620e+00	-1.787368e+00		1.966685e+00	5.363844e-01	-9.458344e-01
-	Atom coordinates:	6	H	3.602354e+00	1.038965e+00	1.593951e+00		1.906284e+00	5.497965e-01	8.434828e-01
-	Atom coordinates:	7	H	3.408685e+00	-2.032147e+00	-2.130486e-01		1.803798e+00	-1.075366e+00	-1.127405e-01
+	Atom coordinates:	0	C	1.943318e-02	1.638561e-01	-8.119950e-02		1.028360e-02	8.670893e-02	-4.296892e-02
+	Atom coordinates:	1	C	2.889914e+00	2.329115e-02	-1.038869e-01		1.529277e+00	1.232515e-02	-5.497458e-02
+	Atom coordinates:	2	H	-7.182436e-01	2.103529e+00	-2.913588e-02		-3.800781e-01	1.113139e+00	-1.541804e-02
+	Atom coordinates:	3	H	-5.986172e-01	-9.375906e-01	-1.723405e+00		-3.167746e-01	-4.961516e-01	-9.119866e-01
+	Atom coordinates:	4	H	-7.048574e-01	-8.794613e-01	1.552583e+00		-3.729945e-01	-4.653909e-01	8.215913e-01
+	Atom coordinates:	5	H	3.697511e+00	1.007147e+00	-1.758410e+00		1.956638e+00	5.329591e-01	-9.305103e-01
+	Atom coordinates:	6	H	3.601686e+00	9.991189e-01	1.572652e+00		1.905930e+00	5.287109e-01	8.322115e-01
+	Atom coordinates:	7	H	3.401541e+00	-1.992340e+00	-1.850879e-01		1.800018e+00	-1.054301e+00	-9.794430e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.454620e+00	8.104788e-02	-9.193579e-02		7.697517e-01	4.288869e-02	-4.865033e-02
+	Center of Mass:	1.453031e+00	8.482336e-02	-9.306428e-02		7.689106e-01	4.488659e-02	-4.924750e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.454621e+00	8.105001e-02	-9.193552e-02		7.697521e-01	4.288981e-02	-4.865018e-02
+	Center of Core:	1.453031e+00	8.482589e-02	-9.306413e-02		7.689109e-01	4.488793e-02	-4.924742e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.283086e+00	-3.491482e+01
-	Energy of MO:	1	occ	-8.488214e-01	-2.309779e+01
-	Energy of MO:	2	occ	-5.709647e-01	-1.553686e+01
-	Energy of MO:	3	occ	-5.472988e-01	-1.489288e+01
-	Energy of MO:	4	occ	-4.989807e-01	-1.357806e+01
-	Energy of MO:	5	occ	-4.414775e-01	-1.201331e+01
-	Energy of MO:	6	occ	-4.247965e-01	-1.155939e+01
-	Energy of MO:	7	unocc	1.371309e-01	3.731550e+00
-	Energy of MO:	8	unocc	1.494216e-01	4.066001e+00
-	Energy of MO:	9	unocc	1.566894e-01	4.263771e+00
-	Energy of MO:	10	unocc	1.676411e-01	4.561784e+00
-	Energy of MO:	11	unocc	1.781587e-01	4.847983e+00
-	Energy of MO:	12	unocc	1.857178e-01	5.053678e+00
-	Energy of MO:	13	unocc	1.964448e-01	5.345578e+00
+	Energy of MO:	0	occ	-1.290270e+00	-3.511030e+01
+	Energy of MO:	1	occ	-8.580031e-01	-2.334764e+01
+	Energy of MO:	2	occ	-5.706416e-01	-1.552807e+01
+	Energy of MO:	3	occ	-5.527805e-01	-1.504204e+01
+	Energy of MO:	4	occ	-4.965468e-01	-1.351184e+01
+	Energy of MO:	5	occ	-4.442287e-01	-1.208817e+01
+	Energy of MO:	6	occ	-4.315861e-01	-1.174415e+01
+	Energy of MO:	7	unocc	1.380534e-01	3.756655e+00
+	Energy of MO:	8	unocc	1.524090e-01	4.147293e+00
+	Energy of MO:	9	unocc	1.625864e-01	4.424238e+00
+	Energy of MO:	10	unocc	1.698115e-01	4.620842e+00
+	Energy of MO:	11	unocc	1.773860e-01	4.826957e+00
+	Energy of MO:	12	unocc	1.899710e-01	5.169415e+00
+	Energy of MO:	13	unocc	1.973021e-01	5.368906e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.229676e+01	-3.346146e+02
+	Electronic energy(SCF):	-1.229923e+01	-3.346817e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.167391e+01	5.897817e+02
+	Core repulsion energy:	2.178571e+01	5.928240e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	8.382840e-02	1.065031e-01	1.521806e-02	1.363880e-01		2.130706e-01	2.707039e-01	3.868047e-02	3.466639e-01
+	Total Dipole moment(SCF):	3.705999e-02	9.120369e-02	-1.443905e-02	9.949896e-02		9.419713e-02	2.318167e-01	-3.670041e-02	2.529012e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	1.190753e-01	2.231656e-01	3.001842e-02	2.547213e-01		3.026593e-01	5.672305e-01	7.629923e-02	6.474370e-01
+	Electronic Dipole moment(SCF):	6.308340e-02	2.297750e-01	-6.187176e-03	2.383576e-01		1.603420e-01	5.840298e-01	-1.572624e-02	6.058447e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-3.524692e-02	-1.166625e-01	-1.480036e-02	1.227662e-01		-8.958874e-02	-2.965267e-01	-3.761876e-02	3.120407e-01
+	Core Dipole moment:		-2.602341e-02	-1.385713e-01	-8.251874e-03	1.412350e-01		-6.614492e-02	-3.522131e-01	-2.097418e-02	3.589835e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-2.702199e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.649532e-01
-	Mulliken charge:	0	2	H	1.000000e+00	1.002891e-01
-	Mulliken charge:	0	3	H	1.000000e+00	8.538787e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.042376e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.374958e-02
-	Mulliken charge:	0	6	H	1.000000e+00	9.025262e-02
-	Mulliken charge:	0	7	H	1.000000e+00	9.507009e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-2.695813e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.657392e-01
+	Mulliken charge:	0	2	H	1.000000e+00	9.885518e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.531258e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.268158e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.706691e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.843066e-02
+	Mulliken charge:	0	7	H	1.000000e+00	9.297360e-02
 
 
-actual energy change          = -2.868199e-03
-expected energy change        = -2.242023e-03
-actual/expected energy change = 1.279291
+actual energy change          = -2.499153e-03
+expected energy change        = -1.738780e-03
+actual/expected energy change = 1.437303
 
 	====== Optimization Logs ======
-	Energy difference:  -2.868199e-03 [a.u.]
-	Max gradient:  2.143833e-02 [a.u.]
-	Rms gradient:  1.295095e-02 [a.u.]
+	Energy difference:  -2.499153e-03 [a.u.]
+	Max gradient:  1.802729e-02 [a.u.]
+	Rms gradient:  9.797409e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 5
 
-Eigenvalues of the raw Hessian:
-1.144477e-01,	7.500953e-01,	8.237280e-01,	9.014692e-01,	9.824785e-01,	1.067004e+00
-1.264047e+00,	1.341284e+00,	1.406459e+00,	1.427373e+00,	1.476686e+00,	1.484605e+00
-1.538739e+00,	1.655049e+00,	1.774990e+00,	1.786779e+00,	2.182598e+00,	2.354077e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-1.146007e-01,	7.943999e-01,	8.909607e-01,	9.109483e-01,	9.926760e-01,	1.072480e+00
-1.265794e+00,	1.342993e+00,	1.407700e+00,	1.429886e+00,	1.477111e+00,	1.485737e+00
-1.539574e+00,	1.656611e+00,	1.850265e+00,	1.787450e+00,	2.192984e+00,	2.362965e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.007073
-2nd lowest eigenvalue of the augmented Hessian = 0.120192
-3rd lowest eigenvalue of the augmented Hessian = 0.794717
-Calculated RFO step size                       = 0.218252
-Trust radius is 0.150000
-Scaling factor is increased to 1.600512e+00.
-Recalculating RFO step...
-Lowest eigenvalue of the augmented Hessian     = -0.010620
-2nd lowest eigenvalue of the augmented Hessian = 0.079852
-3rd lowest eigenvalue of the augmented Hessian = 0.496841
-Calculated RFO step size                       = 0.202282
-Trust radius is 0.150000
-Scaling factor is increased to 2.374199e+00.
-Recalculating RFO step...
-Lowest eigenvalue of the augmented Hessian     = -0.014290
-2nd lowest eigenvalue of the augmented Hessian = 0.059051
-3rd lowest eigenvalue of the augmented Hessian = 0.335317
-Calculated RFO step size                       = 0.180003
-Trust radius is 0.150000
-Scaling factor is increased to 3.133990e+00.
-Recalculating RFO step...
-Lowest eigenvalue of the augmented Hessian     = -0.017093
-2nd lowest eigenvalue of the augmented Hessian = 0.049042
-3rd lowest eigenvalue of the augmented Hessian = 0.254394
-Calculated RFO step size                       = 0.159826
-Trust radius is 0.150000
-Scaling factor is increased to 3.673216e+00.
-Recalculating RFO step...
-Lowest eigenvalue of the augmented Hessian     = -0.018721
-2nd lowest eigenvalue of the augmented Hessian = 0.044520
-3rd lowest eigenvalue of the augmented Hessian = 0.217306
-Calculated RFO step size                       = 0.147209
-Trust radius is 0.150000
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000372
-2nd lowest eigenvalue of the augmented Hessian = 0.114655
-3rd lowest eigenvalue of the augmented Hessian = 0.794446
-Calculated RFO step size                       = 0.026962
-Trust radius is 0.150000
+Lowest eigenvalue of the augmented Hessian     = -0.002164
+2nd lowest eigenvalue of the augmented Hessian = 0.236907
+3rd lowest eigenvalue of the augmented Hessian = 0.838350
+Calculated RFO step size                       = 0.090003
+Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.938189e-02	1.565430e-01	-8.119159e-02		1.554823e-02	8.283896e-02	-4.296474e-02
-	Atom coordinates:	1	C	2.841634e+00	5.240182e-02	-1.242505e-01		1.503728e+00	2.772985e-02	-6.575051e-02
-	Atom coordinates:	2	H	-7.248029e-01	2.092473e+00	-3.717376e-02		-3.835492e-01	1.107289e+00	-1.967151e-02
-	Atom coordinates:	3	H	-6.326893e-01	-9.271305e-01	-1.735493e+00		-3.348048e-01	-4.906163e-01	-9.183833e-01
-	Atom coordinates:	4	H	-7.309003e-01	-8.680223e-01	1.547981e+00		-3.867758e-01	-4.593376e-01	8.191564e-01
-	Atom coordinates:	5	H	3.681842e+00	9.876558e-01	-1.759961e+00		1.948347e+00	5.226449e-01	-9.313314e-01
-	Atom coordinates:	6	H	3.651813e+00	9.032159e-01	1.559321e+00		1.932456e+00	4.779612e-01	8.251573e-01
-	Atom coordinates:	7	H	3.472089e+00	-1.909587e+00	-1.251229e-01		1.837350e+00	-1.010510e+00	-6.621218e-02
+	Atom coordinates:	0	C	2.992058e-02	1.498070e-01	-7.553339e-02		1.583329e-02	7.927443e-02	-3.997055e-02
+	Atom coordinates:	1	C	2.865820e+00	2.937746e-02	-1.093531e-01		1.516527e+00	1.554588e-02	-5.786715e-02
+	Atom coordinates:	2	H	-7.108881e-01	2.073278e+00	-4.579850e-02		-3.761858e-01	1.097132e+00	-2.423552e-02
+	Atom coordinates:	3	H	-6.336444e-01	-9.185556e-01	-1.732664e+00		-3.353102e-01	-4.860787e-01	-9.168863e-01
+	Atom coordinates:	4	H	-7.005035e-01	-8.590412e-01	1.542832e+00		-3.706905e-01	-4.545850e-01	8.164315e-01
+	Atom coordinates:	5	H	3.680013e+00	9.923472e-01	-1.732965e+00		1.947379e+00	5.251275e-01	-9.170457e-01
+	Atom coordinates:	6	H	3.629187e+00	9.851546e-01	1.576196e+00		1.920483e+00	5.213213e-01	8.340870e-01
+	Atom coordinates:	7	H	3.428464e+00	-1.964818e+00	-1.786044e-01		1.814265e+00	-1.039737e+00	-9.451337e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.439004e+00	9.279943e-02	-1.005127e-01		7.614883e-01	4.910734e-02	-5.318906e-02
+	Center of Mass:	1.448051e+00	8.190962e-02	-9.299111e-02		7.662758e-01	4.334471e-02	-4.920878e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.439003e+00	9.280280e-02	-1.005134e-01		7.614878e-01	4.910913e-02	-5.318939e-02
+	Center of Core:	1.448051e+00	8.191184e-02	-9.299095e-02		7.662758e-01	4.334588e-02	-4.920869e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.298998e+00	-3.534780e+01
-	Energy of MO:	1	occ	-8.628134e-01	-2.347854e+01
-	Energy of MO:	2	occ	-5.655035e-01	-1.538826e+01
-	Energy of MO:	3	occ	-5.585832e-01	-1.519994e+01
-	Energy of MO:	4	occ	-5.091291e-01	-1.385422e+01
-	Energy of MO:	5	occ	-4.368994e-01	-1.188873e+01
-	Energy of MO:	6	occ	-4.313865e-01	-1.173872e+01
-	Energy of MO:	7	unocc	1.387542e-01	3.775723e+00
-	Energy of MO:	8	unocc	1.558776e-01	4.241680e+00
-	Energy of MO:	9	unocc	1.624678e-01	4.421009e+00
-	Energy of MO:	10	unocc	1.648243e-01	4.485134e+00
-	Energy of MO:	11	unocc	1.845563e-01	5.022073e+00
-	Energy of MO:	12	unocc	1.931171e-01	5.255026e+00
-	Energy of MO:	13	unocc	1.958843e-01	5.330324e+00
+	Energy of MO:	0	occ	-1.297479e+00	-3.530650e+01
+	Energy of MO:	1	occ	-8.613894e-01	-2.343979e+01
+	Energy of MO:	2	occ	-5.689867e-01	-1.548304e+01
+	Energy of MO:	3	occ	-5.565942e-01	-1.514582e+01
+	Energy of MO:	4	occ	-5.036481e-01	-1.370507e+01
+	Energy of MO:	5	occ	-4.409445e-01	-1.199881e+01
+	Energy of MO:	6	occ	-4.319315e-01	-1.175355e+01
+	Energy of MO:	7	unocc	1.391189e-01	3.785647e+00
+	Energy of MO:	8	unocc	1.548921e-01	4.214862e+00
+	Energy of MO:	9	unocc	1.629423e-01	4.433922e+00
+	Energy of MO:	10	unocc	1.673685e-01	4.554366e+00
+	Energy of MO:	11	unocc	1.816905e-01	4.944089e+00
+	Energy of MO:	12	unocc	1.921546e-01	5.228835e+00
+	Energy of MO:	13	unocc	1.969901e-01	5.360417e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230076e+01	-3.347234e+02
+	Electronic energy(SCF):	-1.230056e+01	-3.347179e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.189595e+01	5.958239e+02
+	Core repulsion energy:	2.187969e+01	5.953813e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-1.033746e-01	1.189395e-01	-4.425077e-02	1.636797e-01		-2.627520e-01	3.023140e-01	-1.124743e-01	4.160323e-01
+	Total Dipole moment(SCF):	2.950408e-02	7.389528e-02	-4.049913e-03	7.967060e-02		7.499191e-02	1.878231e-01	-1.029385e-02	2.025025e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.587434e-01	3.037950e-01	-7.922155e-02	3.518052e-01		-4.034856e-01	7.721700e-01	-2.013611e-01	8.941999e-01
+	Electronic Dipole moment(SCF):	2.663439e-02	1.955584e-01	4.626543e-03	1.974181e-01		6.769789e-02	4.970601e-01	1.175950e-02	5.017868e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		5.536886e-02	-1.848555e-01	3.497079e-02	1.961128e-01		1.407336e-01	-4.698560e-01	8.888689e-02	4.984691e-01
+	Core Dipole moment:		2.869687e-03	-1.216632e-01	-8.676456e-03	1.220059e-01		7.294019e-03	-3.092370e-01	-2.205336e-02	3.101082e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-2.579740e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.619119e-01
-	Mulliken charge:	0	2	H	1.000000e+00	9.600878e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.463000e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.300063e-02
-	Mulliken charge:	0	5	H	1.000000e+00	9.017376e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.267236e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.340040e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-2.636624e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.631372e-01
+	Mulliken charge:	0	2	H	1.000000e+00	9.525343e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.432305e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.384365e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.662271e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.670236e-02
+	Mulliken charge:	0	7	H	1.000000e+00	9.005440e-02
 
 
-actual energy change          = -3.998223e-03
-expected energy change        = -1.859791e-04
-actual/expected energy change = 1.070129
+actual energy change          = -1.329734e-03
+expected energy change        = -1.081857e-03
+actual/expected energy change = 1.229122
 
 	====== Optimization Logs ======
-	Energy difference:  -3.998223e-03 [a.u.]
-	Max gradient:  1.122439e-02 [a.u.]
-	Rms gradient:  4.332809e-03 [a.u.]
+	Energy difference:  -1.329734e-03 [a.u.]
+	Max gradient:  1.211412e-02 [a.u.]
+	Rms gradient:  6.016447e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 6
 
-Eigenvalues of the raw Hessian:
-1.262037e-01,	6.219367e-01,	8.774422e-01,	8.953227e-01,	9.494577e-01,	1.069820e+00
-1.265142e+00,	1.342426e+00,	1.409343e+00,	1.430874e+00,	1.478007e+00,	1.499012e+00
-1.529325e+00,	1.659177e+00,	1.786941e+00,	1.849165e+00,	2.181036e+00,	2.395514e+00
-9.867532e+02,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-1.277111e-01,	9.919871e-01,	1.048669e+00,	1.834381e+00,	1.031241e+00,	1.322022e+00
-1.273367e+00,	1.364217e+00,	1.443432e+00,	1.477089e+00,	1.537372e+00,	1.508582e+00
-1.565873e+00,	1.698196e+00,	1.818319e+00,	2.631758e+00,	2.187835e+00,	2.466104e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000447
-2nd lowest eigenvalue of the augmented Hessian = 0.127756
-3rd lowest eigenvalue of the augmented Hessian = 0.992024
-Calculated RFO step size                       = 0.025522
-Trust radius is 0.300000
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000402
-2nd lowest eigenvalue of the augmented Hessian = 0.127889
-3rd lowest eigenvalue of the augmented Hessian = 0.992090
-Calculated RFO step size                       = 0.039533
+Lowest eigenvalue of the augmented Hessian     = -0.000624
+2nd lowest eigenvalue of the augmented Hessian = 0.181750
+3rd lowest eigenvalue of the augmented Hessian = 0.827910
+Calculated RFO step size                       = 0.042923
 Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	1.587153e-02	1.555034e-01	-8.287559e-02		8.398852e-03	8.228884e-02	-4.385587e-02
-	Atom coordinates:	1	C	2.859656e+00	4.789368e-02	-1.236001e-01		1.513265e+00	2.534424e-02	-6.540635e-02
-	Atom coordinates:	2	H	-7.269066e-01	2.094828e+00	-3.640761e-02		-3.846624e-01	1.108535e+00	-1.926608e-02
-	Atom coordinates:	3	H	-6.285367e-01	-9.253285e-01	-1.732870e+00		-3.326073e-01	-4.896627e-01	-9.169954e-01
-	Atom coordinates:	4	H	-7.325686e-01	-8.684712e-01	1.549623e+00		-3.876586e-01	-4.595752e-01	8.200251e-01
-	Atom coordinates:	5	H	3.682789e+00	9.903200e-01	-1.762017e+00		1.948848e+00	5.240548e-01	-9.324193e-01
-	Atom coordinates:	6	H	3.648714e+00	9.132747e-01	1.562897e+00		1.930816e+00	4.832841e-01	8.270496e-01
-	Atom coordinates:	7	H	3.469349e+00	-1.920470e+00	-1.306400e-01		1.835900e+00	-1.016269e+00	-6.913168e-02
+	Atom coordinates:	0	C	3.659373e-02	1.399677e-01	-7.987819e-02		1.936457e-02	7.406772e-02	-4.226971e-02
+	Atom coordinates:	1	C	2.857328e+00	3.126155e-02	-1.091115e-01		1.512033e+00	1.654290e-02	-5.773931e-02
+	Atom coordinates:	2	H	-7.086327e-01	2.062139e+00	-5.405710e-02		-3.749923e-01	1.091237e+00	-2.860578e-02
+	Atom coordinates:	3	H	-6.532239e-01	-9.060888e-01	-1.737054e+00		-3.456712e-01	-4.794815e-01	-9.192093e-01
+	Atom coordinates:	4	H	-7.052854e-01	-8.535072e-01	1.547704e+00		-3.732210e-01	-4.516565e-01	8.190095e-01
+	Atom coordinates:	5	H	3.676248e+00	9.890794e-01	-1.727157e+00		1.945387e+00	5.233983e-01	-9.139724e-01
+	Atom coordinates:	6	H	3.640338e+00	9.756697e-01	1.576302e+00		1.926384e+00	5.163021e-01	8.341428e-01
+	Atom coordinates:	7	H	3.445002e+00	-1.950972e+00	-1.726374e-01		1.823017e+00	-1.032410e+00	-9.135577e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.440655e+00	9.076942e-02	-1.008910e-01		7.623619e-01	4.803311e-02	-5.338920e-02
+	Center of Mass:	1.447386e+00	7.899869e-02	-9.449255e-02		7.659236e-01	4.180431e-02	-5.000330e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.440654e+00	9.077258e-02	-1.008916e-01		7.623615e-01	4.803478e-02	-5.338956e-02
+	Center of Core:	1.447386e+00	7.900060e-02	-9.449255e-02		7.659235e-01	4.180532e-02	-5.000330e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.294963e+00	-3.523802e+01
-	Energy of MO:	1	occ	-8.639838e-01	-2.351038e+01
-	Energy of MO:	2	occ	-5.651360e-01	-1.537826e+01
-	Energy of MO:	3	occ	-5.574085e-01	-1.516798e+01
-	Energy of MO:	4	occ	-5.043834e-01	-1.372508e+01
-	Energy of MO:	5	occ	-4.393492e-01	-1.195540e+01
-	Energy of MO:	6	occ	-4.335076e-01	-1.179644e+01
-	Energy of MO:	7	unocc	1.380705e-01	3.757120e+00
-	Energy of MO:	8	unocc	1.555054e-01	4.231552e+00
-	Energy of MO:	9	unocc	1.636796e-01	4.453983e+00
-	Energy of MO:	10	unocc	1.665014e-01	4.530770e+00
-	Energy of MO:	11	unocc	1.822160e-01	4.958388e+00
-	Energy of MO:	12	unocc	1.929110e-01	5.249416e+00
-	Energy of MO:	13	unocc	1.958793e-01	5.330191e+00
+	Energy of MO:	0	occ	-1.299492e+00	-3.536126e+01
+	Energy of MO:	1	occ	-8.623986e-01	-2.346725e+01
+	Energy of MO:	2	occ	-5.678892e-01	-1.545318e+01
+	Energy of MO:	3	occ	-5.577540e-01	-1.517738e+01
+	Energy of MO:	4	occ	-5.068042e-01	-1.379095e+01
+	Energy of MO:	5	occ	-4.391162e-01	-1.194905e+01
+	Energy of MO:	6	occ	-4.318715e-01	-1.175192e+01
+	Energy of MO:	7	unocc	1.393550e-01	3.792072e+00
+	Energy of MO:	8	unocc	1.558551e-01	4.241066e+00
+	Energy of MO:	9	unocc	1.626698e-01	4.426506e+00
+	Energy of MO:	10	unocc	1.662721e-01	4.524529e+00
+	Energy of MO:	11	unocc	1.833969e-01	4.990525e+00
+	Energy of MO:	12	unocc	1.926963e-01	5.243575e+00
+	Energy of MO:	13	unocc	1.966886e-01	5.352212e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230098e+01	-3.347295e+02
+	Electronic energy(SCF):	-1.230105e+01	-3.347314e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.184922e+01	5.945522e+02
+	Core repulsion energy:	2.190480e+01	5.960647e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-8.399271e-02	1.171354e-01	-3.743890e-02	1.489200e-01		-2.134882e-01	2.977286e-01	-9.516021e-02	3.785169e-01
+	Total Dipole moment(SCF):	1.673947e-02	6.576726e-02	1.610791e-03	6.788326e-02		4.254749e-02	1.671637e-01	4.094222e-03	1.725421e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.297814e-01	2.902111e-01	-7.460447e-02	3.265448e-01		-3.298715e-01	7.376431e-01	-1.896257e-01	8.299943e-01
+	Electronic Dipole moment(SCF):	1.000758e-02	1.705386e-01	1.574596e-03	1.708393e-01		2.543674e-02	4.334660e-01	4.002225e-03	4.342302e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		4.578871e-02	-1.730756e-01	3.716557e-02	1.828471e-01		1.163833e-01	-4.399145e-01	9.446547e-02	4.647511e-01
+	Core Dipole moment:		6.731888e-03	-1.047714e-01	3.619431e-05	1.049874e-01		1.711076e-02	-2.663023e-01	9.199677e-05	2.668514e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-2.599249e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.628303e-01
-	Mulliken charge:	0	2	H	1.000000e+00	9.636403e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.511508e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.311634e-02
-	Mulliken charge:	0	5	H	1.000000e+00	9.016491e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.341414e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.458067e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-2.613385e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.615329e-01
+	Mulliken charge:	0	2	H	1.000000e+00	9.315905e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.447038e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.401851e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.629673e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.624277e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.868402e-02
 
 
-actual energy change          = -2.231061e-04
-expected energy change        = -2.009135e-04
-actual/expected energy change = 1.616200
+actual energy change          = -4.952351e-04
+expected energy change        = -3.120220e-04
+actual/expected energy change = 1.587180
 
 	====== Optimization Logs ======
-	Energy difference:  -2.231061e-04 [a.u.]
-	Max gradient:  9.078060e-03 [a.u.]
-	Rms gradient:  3.789963e-03 [a.u.]
+	Energy difference:  -4.952351e-04 [a.u.]
+	Max gradient:  1.183931e-02 [a.u.]
+	Rms gradient:  5.151553e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 7
 
-Eigenvalues of the raw Hessian:
-1.387690e-01,	7.118607e-01,	9.960219e-01,	1.096882e+00,	1.292203e+00,	1.323042e+00
-1.363729e+00,	1.439473e+00,	1.458968e+00,	1.481446e+00,	1.536088e+00,	1.568260e+00
-1.690640e+00,	1.819602e+00,	1.838192e+00,	2.186960e+00,	2.340270e+00,	2.640270e+00
-7.922829e+02,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-1.416903e-01,	8.948231e-01,	9.980532e-01,	1.111981e+00,	1.295122e+00,	1.332126e+00
-1.363795e+00,	1.439516e+00,	1.462096e+00,	1.483646e+00,	1.538831e+00,	1.568522e+00
-1.690683e+00,	1.821811e+00,	1.845006e+00,	2.189728e+00,	2.371211e+00,	2.646321e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000213
-2nd lowest eigenvalue of the augmented Hessian = 0.141692
-3rd lowest eigenvalue of the augmented Hessian = 0.894830
-Calculated RFO step size                       = 0.013060
+Lowest eigenvalue of the augmented Hessian     = -0.001114
+2nd lowest eigenvalue of the augmented Hessian = 0.107924
+3rd lowest eigenvalue of the augmented Hessian = 0.698591
+Calculated RFO step size                       = 0.084293
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.446355)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.405979)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.271870)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.089969)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	1.638994e-02	1.511947e-01	-8.485406e-02		8.673181e-03	8.000878e-02	-4.490283e-02
-	Atom coordinates:	1	C	2.858653e+00	4.795725e-02	-1.220881e-01		1.512734e+00	2.537788e-02	-6.460623e-02
-	Atom coordinates:	2	H	-7.271254e-01	2.090143e+00	-3.887321e-02		-3.847782e-01	1.106056e+00	-2.057081e-02
-	Atom coordinates:	3	H	-6.333814e-01	-9.200707e-01	-1.733580e+00		-3.351710e-01	-4.868804e-01	-9.173708e-01
-	Atom coordinates:	4	H	-7.342736e-01	-8.656309e-01	1.551070e+00		-3.885608e-01	-4.580722e-01	8.207907e-01
-	Atom coordinates:	5	H	3.681893e+00	9.898795e-01	-1.762864e+00		1.948374e+00	5.238217e-01	-9.328672e-01
-	Atom coordinates:	6	H	3.652990e+00	9.143571e-01	1.566755e+00		1.933079e+00	4.838569e-01	8.290910e-01
-	Atom coordinates:	7	H	3.473222e+00	-1.920281e+00	-1.314566e-01		1.837950e+00	-1.016169e+00	-6.956384e-02
+	Atom coordinates:	0	C	4.112014e-02	1.189051e-01	-8.973501e-02		2.175984e-02	6.292185e-02	-4.748572e-02
+	Atom coordinates:	1	C	2.853670e+00	3.384014e-02	-1.058828e-01		1.510097e+00	1.790743e-02	-5.603076e-02
+	Atom coordinates:	2	H	-7.052279e-01	2.044248e+00	-7.039554e-02		-3.731905e-01	1.081769e+00	-3.725172e-02
+	Atom coordinates:	3	H	-6.937093e-01	-8.800427e-01	-1.746146e+00		-3.670952e-01	-4.656985e-01	-9.240208e-01
+	Atom coordinates:	4	H	-7.210575e-01	-8.463131e-01	1.563886e+00		-3.815672e-01	-4.478496e-01	8.275727e-01
+	Atom coordinates:	5	H	3.674702e+00	9.874140e-01	-1.723294e+00		1.944568e+00	5.225170e-01	-9.119277e-01
+	Atom coordinates:	6	H	3.658017e+00	9.544681e-01	1.574041e+00		1.935739e+00	5.050827e-01	8.329469e-01
+	Atom coordinates:	7	H	3.480853e+00	-1.924970e+00	-1.583644e-01		1.841988e+00	-1.018650e+00	-8.380282e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.440478e+00	8.921606e-02	-1.010617e-01		7.622681e-01	4.721111e-02	-5.347952e-02
+	Center of Mass:	1.447704e+00	7.223507e-02	-9.691789e-02		7.660918e-01	3.822515e-02	-5.128674e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.440477e+00	8.921906e-02	-1.010624e-01		7.622676e-01	4.721269e-02	-5.347989e-02
+	Center of Core:	1.447704e+00	7.223627e-02	-9.691815e-02		7.660918e-01	3.822579e-02	-5.128688e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.294851e+00	-3.523496e+01
-	Energy of MO:	1	occ	-8.641140e-01	-2.351393e+01
-	Energy of MO:	2	occ	-5.647132e-01	-1.536675e+01
-	Energy of MO:	3	occ	-5.575282e-01	-1.517123e+01
-	Energy of MO:	4	occ	-5.048043e-01	-1.373653e+01
-	Energy of MO:	5	occ	-4.388787e-01	-1.194259e+01
-	Energy of MO:	6	occ	-4.337127e-01	-1.180202e+01
-	Energy of MO:	7	unocc	1.380796e-01	3.757366e+00
-	Energy of MO:	8	unocc	1.556817e-01	4.236348e+00
-	Energy of MO:	9	unocc	1.636078e-01	4.452029e+00
-	Energy of MO:	10	unocc	1.662215e-01	4.523153e+00
-	Energy of MO:	11	unocc	1.824643e-01	4.965146e+00
-	Energy of MO:	12	unocc	1.929772e-01	5.251218e+00
-	Energy of MO:	13	unocc	1.956927e-01	5.325112e+00
+	Energy of MO:	0	occ	-1.299870e+00	-3.537153e+01
+	Energy of MO:	1	occ	-8.650784e-01	-2.354017e+01
+	Energy of MO:	2	occ	-5.648962e-01	-1.537173e+01
+	Energy of MO:	3	occ	-5.589643e-01	-1.521031e+01
+	Energy of MO:	4	occ	-5.100208e-01	-1.387848e+01
+	Energy of MO:	5	occ	-4.367242e-01	-1.188397e+01
+	Energy of MO:	6	occ	-4.329363e-01	-1.178089e+01
+	Energy of MO:	7	unocc	1.390826e-01	3.784661e+00
+	Energy of MO:	8	unocc	1.572214e-01	4.278245e+00
+	Energy of MO:	9	unocc	1.628013e-01	4.430084e+00
+	Energy of MO:	10	unocc	1.649214e-01	4.487776e+00
+	Energy of MO:	11	unocc	1.852703e-01	5.041502e+00
+	Energy of MO:	12	unocc	1.935667e-01	5.267260e+00
+	Energy of MO:	13	unocc	1.957928e-01	5.327835e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230118e+01	-3.347349e+02
+	Electronic energy(SCF):	-1.230182e+01	-3.347523e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.184759e+01	5.945080e+02
+	Core repulsion energy:	2.191105e+01	5.962348e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-7.068120e-02	1.143924e-01	-3.239058e-02	1.383134e-01		-1.796537e-01	2.907565e-01	-8.232866e-02	3.515577e-01
+	Total Dipole moment(SCF):	-1.541425e-02	4.781047e-02	7.528631e-03	5.079489e-02		-3.917913e-02	1.215221e-01	1.913588e-02	1.291078e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.174993e-01	2.784541e-01	-7.054661e-02	3.103539e-01		-2.986535e-01	7.077598e-01	-1.793116e-01	7.888412e-01
+	Electronic Dipole moment(SCF):	-2.030148e-02	1.133333e-01	-6.581592e-03	1.153252e-01		-5.160122e-02	2.880645e-01	-1.672874e-02	2.931274e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		4.681809e-02	-1.640617e-01	3.815602e-02	1.748258e-01		1.189997e-01	-4.170032e-01	9.698296e-02	4.443628e-01
+	Core Dipole moment:		4.887222e-03	-6.552279e-02	1.411022e-02	6.720282e-02		1.242208e-02	-1.665424e-01	3.586462e-02	1.708126e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-2.593956e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.625932e-01
-	Mulliken charge:	0	2	H	1.000000e+00	9.556932e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.526784e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.316745e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.993600e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.369978e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.434846e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-2.582167e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.588461e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.905906e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.531626e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.453747e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.591805e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.590410e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.632777e-02
 
 
-actual energy change          = -1.995329e-04
-expected energy change        = -1.065051e-04
-actual/expected energy change = 1.873458
+actual energy change          = -7.687727e-04
+expected energy change        = -5.571215e-04
+actual/expected energy change = 1.379901
 
 	====== Optimization Logs ======
-	Energy difference:  -1.995329e-04 [a.u.]
-	Max gradient:  7.288308e-03 [a.u.]
-	Rms gradient:  3.569681e-03 [a.u.]
+	Energy difference:  -7.687727e-04 [a.u.]
+	Max gradient:  1.029063e-02 [a.u.]
+	Rms gradient:  4.923366e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 8
 
-Eigenvalues of the raw Hessian:
-1.004537e-01,	1.931202e-01,	9.095647e-01,	1.160862e+00,	1.196160e+00,	1.318520e+00
-1.336479e+00,	1.385504e+00,	1.460239e+00,	1.517733e+00,	1.549322e+00,	1.619787e+00
-1.680958e+00,	1.821724e+00,	1.868009e+00,	2.183415e+00,	2.250719e+00,	2.635864e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-1.004863e-01,	1.933107e-01,	9.106087e-01,	1.161113e+00,	1.196435e+00,	1.318990e+00
-1.337018e+00,	1.385886e+00,	1.460338e+00,	1.518798e+00,	1.549774e+00,	1.621502e+00
-1.681691e+00,	1.821864e+00,	1.868403e+00,	2.183545e+00,	2.250977e+00,	2.636575e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.001580
-2nd lowest eigenvalue of the augmented Hessian = 0.101490
-3rd lowest eigenvalue of the augmented Hessian = 0.193870
-Calculated RFO step size                       = 0.112891
-Trust radius is 0.300000
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000613
-2nd lowest eigenvalue of the augmented Hessian = 0.100810
-3rd lowest eigenvalue of the augmented Hessian = 0.193558
-Calculated RFO step size                       = 0.067154
+Lowest eigenvalue of the augmented Hessian     = -0.000640
+2nd lowest eigenvalue of the augmented Hessian = 0.081464
+3rd lowest eigenvalue of the augmented Hessian = 0.581053
+Calculated RFO step size                       = 0.065396
 Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	1.505479e-02	1.175760e-01	-9.550327e-02		7.966651e-03	6.221854e-02	-5.053815e-02
-	Atom coordinates:	1	C	2.860124e+00	5.338835e-02	-1.084865e-01		1.513513e+00	2.825190e-02	-5.740859e-02
-	Atom coordinates:	2	H	-7.294484e-01	2.043992e+00	-6.401201e-02		-3.860075e-01	1.081634e+00	-3.387370e-02
-	Atom coordinates:	3	H	-6.860797e-01	-8.726575e-01	-1.747622e+00		-3.630577e-01	-4.617905e-01	-9.248019e-01
-	Atom coordinates:	4	H	-7.507197e-01	-8.385663e-01	1.563013e+00		-3.972637e-01	-4.437501e-01	8.271108e-01
-	Atom coordinates:	5	H	3.668980e+00	9.847178e-01	-1.766677e+00		1.941540e+00	5.210902e-01	-9.348850e-01
-	Atom coordinates:	6	H	3.692731e+00	9.009952e-01	1.587672e+00		1.954109e+00	4.767861e-01	8.401598e-01
-	Atom coordinates:	7	H	3.517726e+00	-1.901896e+00	-1.242745e-01		1.861500e+00	-1.006440e+00	-6.576324e-02
+	Atom coordinates:	0	C	3.605994e-02	1.033765e-01	-9.506784e-02		1.908210e-02	5.470450e-02	-5.030774e-02
+	Atom coordinates:	1	C	2.859682e+00	3.589596e-02	-1.008760e-01		1.513279e+00	1.899532e-02	-5.338128e-02
+	Atom coordinates:	2	H	-7.031456e-01	2.033691e+00	-8.280627e-02		-3.720886e-01	1.076183e+00	-4.381919e-02
+	Atom coordinates:	3	H	-7.260821e-01	-8.609996e-01	-1.754162e+00		-3.842261e-01	-4.556213e-01	-9.282623e-01
+	Atom coordinates:	4	H	-7.363927e-01	-8.429266e-01	1.578165e+00		-3.896822e-01	-4.460576e-01	8.351290e-01
+	Atom coordinates:	5	H	3.677769e+00	9.902886e-01	-1.727235e+00		1.946192e+00	5.240382e-01	-9.140134e-01
+	Atom coordinates:	6	H	3.669129e+00	9.381756e-01	1.572580e+00		1.941620e+00	4.964611e-01	8.321733e-01
+	Atom coordinates:	7	H	3.511348e+00	-1.909952e+00	-1.464884e-01		1.858125e+00	-1.010703e+00	-7.751832e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.440528e+00	7.890176e-02	-9.998134e-02		7.622944e-01	4.175301e-02	-5.290784e-02
+	Center of Mass:	1.448052e+00	6.730518e-02	-9.703720e-02		7.662762e-01	3.561637e-02	-5.134987e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.440527e+00	7.890366e-02	-9.998192e-02		7.622939e-01	4.175402e-02	-5.290815e-02
+	Center of Core:	1.448052e+00	6.730586e-02	-9.703747e-02		7.662761e-01	3.561673e-02	-5.135002e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.293591e+00	-3.520068e+01
-	Energy of MO:	1	occ	-8.684075e-01	-2.363076e+01
-	Energy of MO:	2	occ	-5.606825e-01	-1.525707e+01
-	Energy of MO:	3	occ	-5.583194e-01	-1.519276e+01
-	Energy of MO:	4	occ	-5.071226e-01	-1.379962e+01
-	Energy of MO:	5	occ	-4.371126e-01	-1.189453e+01
-	Energy of MO:	6	occ	-4.357201e-01	-1.185664e+01
-	Energy of MO:	7	unocc	1.374816e-01	3.741094e+00
-	Energy of MO:	8	unocc	1.573850e-01	4.282699e+00
-	Energy of MO:	9	unocc	1.640435e-01	4.463886e+00
-	Energy of MO:	10	unocc	1.650179e-01	4.490402e+00
-	Energy of MO:	11	unocc	1.841689e-01	5.011531e+00
-	Energy of MO:	12	unocc	1.937859e-01	5.273225e+00
-	Energy of MO:	13	unocc	1.947823e-01	5.300339e+00
+	Energy of MO:	0	occ	-1.297054e+00	-3.529492e+01
+	Energy of MO:	1	occ	-8.674528e-01	-2.360478e+01
+	Energy of MO:	2	occ	-5.619087e-01	-1.529044e+01
+	Energy of MO:	3	occ	-5.589446e-01	-1.520978e+01
+	Energy of MO:	4	occ	-5.100176e-01	-1.387840e+01
+	Energy of MO:	5	occ	-4.359994e-01	-1.186424e+01
+	Energy of MO:	6	occ	-4.344693e-01	-1.182261e+01
+	Energy of MO:	7	unocc	1.382721e-01	3.762607e+00
+	Energy of MO:	8	unocc	1.577435e-01	4.292454e+00
+	Energy of MO:	9	unocc	1.632566e-01	4.442473e+00
+	Energy of MO:	10	unocc	1.645365e-01	4.477302e+00
+	Energy of MO:	11	unocc	1.855372e-01	5.048765e+00
+	Energy of MO:	12	unocc	1.939120e-01	5.276656e+00
+	Energy of MO:	13	unocc	1.949420e-01	5.304685e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230211e+01	-3.347602e+02
+	Electronic energy(SCF):	-1.230226e+01	-3.347643e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.183572e+01	5.941848e+02
+	Core repulsion energy:	2.187781e+01	5.953302e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-3.317149e-03	8.186618e-02	-7.391789e-03	8.226611e-02		-8.431353e-03	2.080831e-01	-1.878806e-02	2.090996e-01
+	Total Dipole moment(SCF):	-3.551359e-02	3.119441e-02	5.318437e-03	4.756671e-02		-9.026655e-02	7.928829e-02	1.351812e-02	1.209025e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-4.984660e-02	1.860750e-01	-3.927885e-02	1.965997e-01		-1.266974e-01	4.729557e-01	-9.983689e-02	4.997066e-01
+	Electronic Dipole moment(SCF):	-3.837935e-02	6.810959e-02	-9.484103e-03	7.875176e-02		-9.755060e-02	1.731174e-01	-2.410619e-02	2.001670e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		4.652945e-02	-1.042089e-01	3.188706e-02	1.184958e-01		1.182661e-01	-2.648726e-01	8.104883e-02	3.011864e-01
+	Core Dipole moment:		2.865764e-03	-3.691519e-02	1.480254e-02	3.987554e-02		7.284047e-03	-9.382907e-02	3.762431e-02	1.013535e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-2.552361e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.598886e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.852000e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.642763e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.420681e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.884855e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.568576e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.143591e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-2.567055e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.574032e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.617775e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.614674e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.520868e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.583413e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.597913e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.476231e-02
 
 
-actual energy change          = -9.309218e-04
-expected energy change        = -3.063876e-04
-actual/expected energy change = 1.434356
+actual energy change          = -4.400114e-04
+expected energy change        = -3.199985e-04
+actual/expected energy change = 1.375042
 
 	====== Optimization Logs ======
-	Energy difference:  -9.309218e-04 [a.u.]
-	Max gradient:  6.313420e-03 [a.u.]
-	Rms gradient:  2.447238e-03 [a.u.]
+	Energy difference:  -4.400114e-04 [a.u.]
+	Max gradient:  1.108488e-02 [a.u.]
+	Rms gradient:  4.301789e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 9
 
-Eigenvalues of the raw Hessian:
-8.108611e-02,	1.829096e-01,	9.055637e-01,	1.156896e+00,	1.184373e+00,	1.323503e+00
-1.337064e+00,	1.388852e+00,	1.463614e+00,	1.517565e+00,	1.556479e+00,	1.638115e+00
-1.686311e+00,	1.815764e+00,	1.854954e+00,	2.200435e+00,	2.235896e+00,	2.629843e+00
-9.485720e+02,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-8.689344e-02,	1.896076e-01,	1.024033e+00,	1.163984e+00,	1.229775e+00,	1.349961e+00
-1.383036e+00,	1.434752e+00,	1.473668e+00,	1.590559e+00,	1.567889e+00,	1.831551e+00
-1.737830e+00,	1.837019e+00,	1.864215e+00,	2.215069e+00,	2.262661e+00,	2.641694e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000259
-2nd lowest eigenvalue of the augmented Hessian = 0.086932
-3rd lowest eigenvalue of the augmented Hessian = 0.189758
-Calculated RFO step size                       = 0.035707
+Lowest eigenvalue of the augmented Hessian     = -0.000319
+2nd lowest eigenvalue of the augmented Hessian = 0.073679
+3rd lowest eigenvalue of the augmented Hessian = 0.473276
+Calculated RFO step size                       = 0.040350
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.075700)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.780601)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.701212)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.687914)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	1.931882e-02	1.098580e-01	-9.588060e-02		1.022308e-02	5.813435e-02	-5.073783e-02
-	Atom coordinates:	1	C	2.866058e+00	4.995868e-02	-9.928019e-02		1.516652e+00	2.643699e-02	-5.253681e-02
-	Atom coordinates:	2	H	-7.311719e-01	2.034600e+00	-7.092569e-02		-3.869195e-01	1.076664e+00	-3.753226e-02
-	Atom coordinates:	3	H	-7.008684e-01	-8.616865e-01	-1.754077e+00		-3.708836e-01	-4.559848e-01	-9.282178e-01
-	Atom coordinates:	4	H	-7.564738e-01	-8.338751e-01	1.569622e+00		-4.003087e-01	-4.412677e-01	8.306081e-01
-	Atom coordinates:	5	H	3.668305e+00	9.855039e-01	-1.768897e+00		1.941184e+00	5.215062e-01	-9.360601e-01
-	Atom coordinates:	6	H	3.698128e+00	9.129957e-01	1.596443e+00		1.956965e+00	4.831365e-01	8.448012e-01
-	Atom coordinates:	7	H	3.525072e+00	-1.909806e+00	-1.328941e-01		1.865388e+00	-1.010626e+00	-7.032452e-02
+	Atom coordinates:	0	C	2.710307e-02	9.589680e-02	-9.561044e-02		1.434232e-02	5.074640e-02	-5.059487e-02
+	Atom coordinates:	1	C	2.867218e+00	3.755332e-02	-9.672734e-02		1.517266e+00	1.987236e-02	-5.118590e-02
+	Atom coordinates:	2	H	-7.024705e-01	2.030279e+00	-8.988636e-02		-3.717314e-01	1.074378e+00	-4.756581e-02
+	Atom coordinates:	3	H	-7.459381e-01	-8.516061e-01	-1.759499e+00		-3.947335e-01	-4.506505e-01	-9.310866e-01
+	Atom coordinates:	4	H	-7.465845e-01	-8.422073e-01	1.585772e+00		-3.950755e-01	-4.456769e-01	8.391542e-01
+	Atom coordinates:	5	H	3.681686e+00	9.949374e-01	-1.734794e+00		1.948264e+00	5.264982e-01	-9.180134e-01
+	Atom coordinates:	6	H	3.675116e+00	9.305445e-01	1.574508e+00		1.944788e+00	4.924229e-01	8.331936e-01
+	Atom coordinates:	7	H	3.532238e+00	-1.907849e+00	-1.396531e-01		1.869180e+00	-1.009590e+00	-7.390124e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.444259e+00	7.482265e-02	-9.675066e-02		7.642690e-01	3.959444e-02	-5.119824e-02
+	Center of Mass:	1.447532e+00	6.517468e-02	-9.571768e-02		7.660010e-01	3.448896e-02	-5.065161e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.444259e+00	7.482411e-02	-9.675090e-02		7.642687e-01	3.959522e-02	-5.119837e-02
+	Center of Core:	1.447532e+00	6.517513e-02	-9.571781e-02		7.660009e-01	3.448919e-02	-5.065168e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.291533e+00	-3.514468e+01
-	Energy of MO:	1	occ	-8.679716e-01	-2.361890e+01
-	Energy of MO:	2	occ	-5.602823e-01	-1.524618e+01
-	Energy of MO:	3	occ	-5.570754e-01	-1.515892e+01
-	Energy of MO:	4	occ	-5.071629e-01	-1.380071e+01
-	Energy of MO:	5	occ	-4.373510e-01	-1.190102e+01
-	Energy of MO:	6	occ	-4.348959e-01	-1.183421e+01
-	Energy of MO:	7	unocc	1.371622e-01	3.732402e+00
-	Energy of MO:	8	unocc	1.571695e-01	4.276833e+00
-	Energy of MO:	9	unocc	1.634745e-01	4.448404e+00
-	Energy of MO:	10	unocc	1.647761e-01	4.483821e+00
-	Energy of MO:	11	unocc	1.841890e-01	5.012077e+00
-	Energy of MO:	12	unocc	1.931025e-01	5.254629e+00
-	Energy of MO:	13	unocc	1.946452e-01	5.296609e+00
+	Energy of MO:	0	occ	-1.293208e+00	-3.519026e+01
+	Energy of MO:	1	occ	-8.686820e-01	-2.363823e+01
+	Energy of MO:	2	occ	-5.597360e-01	-1.523131e+01
+	Energy of MO:	3	occ	-5.582512e-01	-1.519091e+01
+	Energy of MO:	4	occ	-5.084849e-01	-1.383669e+01
+	Energy of MO:	5	occ	-4.365182e-01	-1.187836e+01
+	Energy of MO:	6	occ	-4.353309e-01	-1.184605e+01
+	Energy of MO:	7	unocc	1.374229e-01	3.739496e+00
+	Energy of MO:	8	unocc	1.576362e-01	4.289532e+00
+	Energy of MO:	9	unocc	1.636189e-01	4.452333e+00
+	Energy of MO:	10	unocc	1.646008e-01	4.479051e+00
+	Energy of MO:	11	unocc	1.849346e-01	5.032366e+00
+	Energy of MO:	12	unocc	1.936462e-01	5.269423e+00
+	Energy of MO:	13	unocc	1.944621e-01	5.291626e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230230e+01	-3.347652e+02
+	Electronic energy(SCF):	-1.230247e+01	-3.347700e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.180803e+01	5.934313e+02
+	Core repulsion energy:	2.183052e+01	5.940433e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	2.635649e-02	6.550327e-02	3.608011e-03	7.069909e-02		6.699154e-02	1.664927e-01	9.170650e-03	1.796992e-01
+	Total Dipole moment(SCF):	-3.452012e-02	1.981664e-02	-5.061265e-05	3.980378e-02		-8.774141e-02	5.036890e-02	-1.286446e-04	1.011711e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	1.480177e-03	1.460415e-01	-9.531794e-03	1.463597e-01		3.762235e-03	3.712005e-01	-2.422741e-02	3.720093e-01
+	Electronic Dipole moment(SCF):	-4.040340e-02	4.436875e-02	-7.196127e-03	6.043845e-02		-1.026952e-01	1.127741e-01	-1.829073e-02	1.536192e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		2.487632e-02	-8.053820e-02	1.313980e-02	8.531054e-02		6.322930e-02	-2.047077e-01	3.339806e-02	2.168378e-01
+	Core Dipole moment:		5.883284e-03	-2.455211e-02	7.145514e-03	2.623885e-02		1.495382e-02	-6.240525e-02	1.816209e-02	6.669253e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-2.558944e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.584272e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.674899e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.650804e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.445233e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.771661e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.696389e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.193173e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-2.561188e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.571092e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.483310e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.654363e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.578339e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.591337e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.614173e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.401275e-02
 
 
-actual energy change          = -1.814006e-04
-expected energy change        = -1.293835e-04
-actual/expected energy change = 1.402038
+actual energy change          = -2.107789e-04
+expected energy change        = -1.595954e-04
+actual/expected energy change = 1.320708
 
 	====== Optimization Logs ======
-	Energy difference:  -1.814006e-04 [a.u.]
-	Max gradient:  5.604341e-03 [a.u.]
-	Rms gradient:  2.527207e-03 [a.u.]
+	Energy difference:  -2.107789e-04 [a.u.]
+	Max gradient:  8.945946e-03 [a.u.]
+	Rms gradient:  3.004854e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 10
 
-Eigenvalues of the raw Hessian:
-7.763006e-02,	1.567599e-01,	1.021282e+00,	1.150578e+00,	1.180022e+00,	1.349744e+00
-1.385153e+00,	1.435515e+00,	1.461419e+00,	1.507366e+00,	1.587112e+00,	1.631129e+00
-1.778634e+00,	1.840437e+00,	1.846026e+00,	2.197628e+00,	2.272308e+00,	2.635293e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-7.788956e-02,	1.572019e-01,	1.024548e+00,	1.152473e+00,	1.182724e+00,	1.352621e+00
-1.386258e+00,	1.439632e+00,	1.461522e+00,	1.510280e+00,	1.588396e+00,	1.638501e+00
-1.795347e+00,	1.842944e+00,	1.847750e+00,	2.198508e+00,	2.272597e+00,	2.649188e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000161
-2nd lowest eigenvalue of the augmented Hessian = 0.077927
-3rd lowest eigenvalue of the augmented Hessian = 0.157250
-Calculated RFO step size                       = 0.028918
+Lowest eigenvalue of the augmented Hessian     = -0.000117
+2nd lowest eigenvalue of the augmented Hessian = 0.074850
+3rd lowest eigenvalue of the augmented Hessian = 0.382432
+Calculated RFO step size                       = 0.018772
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.138323)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.196108)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.514240)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.958867)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.391406e-02	1.054284e-01	-9.317054e-02		1.265478e-02	5.579030e-02	-4.930373e-02
-	Atom coordinates:	1	C	2.873606e+00	4.655212e-02	-9.241132e-02		1.520647e+00	2.463432e-02	-4.890196e-02
-	Atom coordinates:	2	H	-7.323882e-01	2.028183e+00	-7.745615e-02		-3.875632e-01	1.073268e+00	-4.098803e-02
-	Atom coordinates:	3	H	-7.154491e-01	-8.539868e-01	-1.761665e+00		-3.785994e-01	-4.519103e-01	-9.322331e-01
-	Atom coordinates:	4	H	-7.610320e-01	-8.311694e-01	1.575003e+00		-4.027208e-01	-4.398359e-01	8.334557e-01
-	Atom coordinates:	5	H	3.666730e+00	9.857048e-01	-1.767797e+00		1.940350e+00	5.216125e-01	-9.354777e-01
-	Atom coordinates:	6	H	3.700924e+00	9.212542e-01	1.600411e+00		1.958444e+00	4.875067e-01	8.469012e-01
-	Atom coordinates:	7	H	3.532063e+00	-1.914417e+00	-1.388047e-01		1.869087e+00	-1.013066e+00	-7.345229e-02
+	Atom coordinates:	0	C	2.068116e-02	9.468687e-02	-9.391819e-02		1.094400e-02	5.010613e-02	-4.969937e-02
+	Atom coordinates:	1	C	2.871406e+00	3.817918e-02	-9.556096e-02		1.519483e+00	2.020355e-02	-5.056868e-02
+	Atom coordinates:	2	H	-7.029119e-01	2.031096e+00	-9.235781e-02		-3.719650e-01	1.074810e+00	-4.887365e-02
+	Atom coordinates:	3	H	-7.538257e-01	-8.496025e-01	-1.761431e+00		-3.989074e-01	-4.495903e-01	-9.321091e-01
+	Atom coordinates:	4	H	-7.504048e-01	-8.423874e-01	1.586551e+00		-3.970971e-01	-4.457722e-01	8.395664e-01
+	Atom coordinates:	5	H	3.683092e+00	9.979161e-01	-1.740202e+00		1.949008e+00	5.280744e-01	-9.208750e-01
+	Atom coordinates:	6	H	3.677839e+00	9.300904e-01	1.578703e+00		1.946229e+00	4.921826e-01	8.354139e-01
+	Atom coordinates:	7	H	3.542492e+00	-1.912429e+00	-1.376751e-01		1.874606e+00	-1.012014e+00	-7.285450e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.448703e+00	7.195526e-02	-9.324557e-02		7.666205e-01	3.807708e-02	-4.934343e-02
+	Center of Mass:	1.446715e+00	6.496096e-02	-9.467166e-02		7.655684e-01	3.437586e-02	-5.009808e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.448703e+00	7.195642e-02	-9.324544e-02		7.666205e-01	3.807770e-02	-4.934336e-02
+	Center of Core:	1.446714e+00	6.496139e-02	-9.467168e-02		7.655683e-01	3.437609e-02	-5.009809e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.289827e+00	-3.509825e+01
-	Energy of MO:	1	occ	-8.679078e-01	-2.361716e+01
-	Energy of MO:	2	occ	-5.596676e-01	-1.522945e+01
-	Energy of MO:	3	occ	-5.563364e-01	-1.513881e+01
-	Energy of MO:	4	occ	-5.070183e-01	-1.379678e+01
-	Energy of MO:	5	occ	-4.374232e-01	-1.190299e+01
-	Energy of MO:	6	occ	-4.346166e-01	-1.182661e+01
-	Energy of MO:	7	unocc	1.368682e-01	3.724402e+00
-	Energy of MO:	8	unocc	1.570059e-01	4.272381e+00
-	Energy of MO:	9	unocc	1.633175e-01	4.444130e+00
-	Energy of MO:	10	unocc	1.645113e-01	4.476615e+00
-	Energy of MO:	11	unocc	1.841297e-01	5.010464e+00
-	Energy of MO:	12	unocc	1.928249e-01	5.247074e+00
-	Energy of MO:	13	unocc	1.943451e-01	5.288442e+00
+	Energy of MO:	0	occ	-1.290562e+00	-3.511826e+01
+	Energy of MO:	1	occ	-8.688754e-01	-2.364349e+01
+	Energy of MO:	2	occ	-5.586222e-01	-1.520101e+01
+	Energy of MO:	3	occ	-5.577096e-01	-1.517617e+01
+	Energy of MO:	4	occ	-5.071745e-01	-1.380103e+01
+	Energy of MO:	5	occ	-4.369406e-01	-1.188985e+01
+	Energy of MO:	6	occ	-4.357386e-01	-1.185715e+01
+	Energy of MO:	7	unocc	1.369320e-01	3.726139e+00
+	Energy of MO:	8	unocc	1.573426e-01	4.281543e+00
+	Energy of MO:	9	unocc	1.638798e-01	4.459433e+00
+	Energy of MO:	10	unocc	1.645675e-01	4.478145e+00
+	Energy of MO:	11	unocc	1.843091e-01	5.015346e+00
+	Energy of MO:	12	unocc	1.934167e-01	5.263180e+00
+	Energy of MO:	13	unocc	1.941210e-01	5.282344e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230241e+01	-3.347682e+02
+	Electronic energy(SCF):	-1.230255e+01	-3.347721e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.178577e+01	5.928257e+02
+	Core repulsion energy:	2.179718e+01	5.931361e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	3.504883e-02	4.978641e-02	9.213579e-03	6.157919e-02		8.908526e-02	1.265444e-01	2.341859e-02	1.565187e-01
+	Total Dipole moment(SCF):	-2.148951e-02	1.520898e-02	-2.853375e-03	2.648119e-02		-5.462089e-02	3.865737e-02	-7.252556e-03	6.730849e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	3.595853e-02	1.136855e-01	1.641343e-02	1.203611e-01		9.139747e-02	2.889597e-01	4.171878e-02	3.059275e-01
+	Electronic Dipole moment(SCF):	-3.211655e-02	3.852091e-02	-3.928947e-03	5.030676e-02		-8.163215e-02	9.791040e-02	-9.986388e-03	1.278670e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-9.096927e-04	-6.389905e-02	-7.199849e-03	6.430983e-02		-2.312209e-03	-1.624152e-01	-1.830019e-02	1.634593e-01
+	Core Dipole moment:		1.062705e-02	-2.331193e-02	1.075572e-03	2.564249e-02		2.701126e-02	-5.925303e-02	2.733832e-03	6.517671e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-2.568426e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.568780e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.548470e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.624604e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.477446e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.690301e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.777834e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.253399e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-2.559739e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.573375e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.463358e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.649809e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.607069e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.603293e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.619646e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.387969e-02
 
 
-actual energy change          = -1.098365e-04
-expected energy change        = -8.053747e-05
-actual/expected energy change = 1.363794
+actual energy change          = -7.789325e-05
+expected energy change        = -5.836917e-05
+actual/expected energy change = 1.334493
 
 	====== Optimization Logs ======
-	Energy difference:  -1.098365e-04 [a.u.]
-	Max gradient:  4.367286e-03 [a.u.]
-	Rms gradient:  2.207709e-03 [a.u.]
+	Energy difference:  -7.789325e-05 [a.u.]
+	Max gradient:  3.914487e-03 [a.u.]
+	Rms gradient:  1.806695e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 11
 
-Eigenvalues of the raw Hessian:
-7.692765e-02,	1.568685e-01,	8.199211e-01,	1.031039e+00,	1.185441e+00,	1.295489e+00
-1.369258e+00,	1.394287e+00,	1.446848e+00,	1.493145e+00,	1.595541e+00,	1.617432e+00
-1.790424e+00,	1.843286e+00,	1.889092e+00,	2.191117e+00,	2.270445e+00,	2.645687e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-7.720763e-02,	1.570970e-01,	8.234344e-01,	1.031900e+00,	1.186617e+00,	1.295971e+00
-1.370291e+00,	1.394733e+00,	1.450438e+00,	1.496294e+00,	1.596679e+00,	1.622057e+00
-1.799002e+00,	1.844252e+00,	1.892313e+00,	2.191493e+00,	2.270653e+00,	2.651695e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000080
-2nd lowest eigenvalue of the augmented Hessian = 0.077216
-3rd lowest eigenvalue of the augmented Hessian = 0.157108
-Calculated RFO step size                       = 0.015751
+Lowest eigenvalue of the augmented Hessian     = -0.000045
+2nd lowest eigenvalue of the augmented Hessian = 0.076115
+3rd lowest eigenvalue of the augmented Hessian = 0.309754
+Calculated RFO step size                       = 0.010568
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.133943)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.160851)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.413750)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.894754)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.676345e-02	1.048503e-01	-8.992038e-02		1.416261e-02	5.548439e-02	-4.758382e-02
-	Atom coordinates:	1	C	2.879086e+00	4.386609e-02	-8.995029e-02		1.523547e+00	2.321293e-02	-4.759964e-02
-	Atom coordinates:	2	H	-7.325820e-01	2.026993e+00	-8.135290e-02		-3.876657e-01	1.072638e+00	-4.305010e-02
-	Atom coordinates:	3	H	-7.241657e-01	-8.512463e-01	-1.766382e+00		-3.832120e-01	-4.504601e-01	-9.347290e-01
-	Atom coordinates:	4	H	-7.630359e-01	-8.313510e-01	1.577634e+00		-4.037812e-01	-4.399320e-01	8.348480e-01
-	Atom coordinates:	5	H	3.665245e+00	9.856689e-01	-1.764328e+00		1.939564e+00	5.215935e-01	-9.336424e-01
-	Atom coordinates:	6	H	3.700404e+00	9.244052e-01	1.599220e+00		1.958169e+00	4.891741e-01	8.462707e-01
-	Atom coordinates:	7	H	3.536653e+00	-1.915636e+00	-1.408106e-01		1.871516e+00	-1.013711e+00	-7.451376e-02
+	Atom coordinates:	0	C	1.816077e-02	9.542365e-02	-9.244112e-02		9.610265e-03	5.049602e-02	-4.891773e-02
+	Atom coordinates:	1	C	2.872998e+00	3.786928e-02	-9.609037e-02		1.520325e+00	2.003956e-02	-5.084883e-02
+	Atom coordinates:	2	H	-7.038273e-01	2.032729e+00	-9.309595e-02		-3.724494e-01	1.075674e+00	-4.926426e-02
+	Atom coordinates:	3	H	-7.569724e-01	-8.496763e-01	-1.761623e+00		-4.005725e-01	-4.496293e-01	-9.322108e-01
+	Atom coordinates:	4	H	-7.515597e-01	-8.424306e-01	1.584795e+00		-3.977083e-01	-4.457951e-01	8.386374e-01
+	Atom coordinates:	5	H	3.682260e+00	9.989696e-01	-1.742805e+00		1.948568e+00	5.286319e-01	-9.222526e-01
+	Atom coordinates:	6	H	3.679281e+00	9.316281e-01	1.582829e+00		1.946992e+00	4.929964e-01	8.375972e-01
+	Atom coordinates:	7	H	3.548027e+00	-1.916964e+00	-1.374593e-01		1.877535e+00	-1.014413e+00	-7.274035e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.451750e+00	7.076086e-02	-9.115575e-02		7.682332e-01	3.744504e-02	-4.823755e-02
+	Center of Mass:	1.446375e+00	6.511716e-02	-9.432490e-02		7.653886e-01	3.445852e-02	-4.991458e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.451751e+00	7.076190e-02	-9.115540e-02		7.682334e-01	3.744559e-02	-4.823736e-02
+	Center of Core:	1.446375e+00	6.511761e-02	-9.432488e-02		7.653885e-01	3.445875e-02	-4.991457e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.289015e+00	-3.507616e+01
-	Energy of MO:	1	occ	-8.680937e-01	-2.362222e+01
-	Energy of MO:	2	occ	-5.591589e-01	-1.521561e+01
-	Energy of MO:	3	occ	-5.562243e-01	-1.513576e+01
-	Energy of MO:	4	occ	-5.068016e-01	-1.379088e+01
-	Energy of MO:	5	occ	-4.373506e-01	-1.190101e+01
-	Energy of MO:	6	occ	-4.348408e-01	-1.183272e+01
-	Energy of MO:	7	unocc	1.367137e-01	3.720198e+00
-	Energy of MO:	8	unocc	1.569557e-01	4.271016e+00
-	Energy of MO:	9	unocc	1.634772e-01	4.448476e+00
-	Energy of MO:	10	unocc	1.643442e-01	4.472069e+00
-	Energy of MO:	11	unocc	1.840282e-01	5.007702e+00
-	Energy of MO:	12	unocc	1.928971e-01	5.249039e+00
-	Energy of MO:	13	unocc	1.940931e-01	5.281584e+00
+	Energy of MO:	0	occ	-1.289235e+00	-3.508216e+01
+	Energy of MO:	1	occ	-8.687101e-01	-2.363900e+01
+	Energy of MO:	2	occ	-5.580299e-01	-1.518489e+01
+	Energy of MO:	3	occ	-5.575079e-01	-1.517068e+01
+	Energy of MO:	4	occ	-5.066083e-01	-1.378562e+01
+	Energy of MO:	5	occ	-4.369574e-01	-1.189031e+01
+	Energy of MO:	6	occ	-4.359078e-01	-1.186175e+01
+	Energy of MO:	7	unocc	1.367227e-01	3.720444e+00
+	Energy of MO:	8	unocc	1.571394e-01	4.276014e+00
+	Energy of MO:	9	unocc	1.640182e-01	4.463199e+00
+	Energy of MO:	10	unocc	1.643549e-01	4.472361e+00
+	Energy of MO:	11	unocc	1.840164e-01	5.007380e+00
+	Energy of MO:	12	unocc	1.933502e-01	5.261369e+00
+	Energy of MO:	13	unocc	1.938362e-01	5.274593e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230246e+01	-3.347696e+02
+	Electronic energy(SCF):	-1.230258e+01	-3.347730e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.177568e+01	5.925511e+02
+	Core repulsion energy:	2.177998e+01	5.926680e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	2.610088e-02	4.044312e-02	9.979651e-03	4.915786e-02		6.634183e-02	1.027962e-01	2.536575e-02	1.249468e-01
+	Total Dipole moment(SCF):	-9.090270e-03	1.384994e-02	-2.926718e-03	1.682318e-02		-2.310517e-02	3.520303e-02	-7.438976e-03	4.276027e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	4.469600e-02	9.741124e-02	2.930649e-02	1.111105e-01		1.136059e-01	2.475947e-01	7.448969e-02	2.824149e-01
+	Electronic Dipole moment(SCF):	-2.168923e-02	3.806828e-02	-1.990056e-03	4.385860e-02		-5.512853e-02	9.675993e-02	-5.058218e-03	1.114775e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-1.859512e-02	-5.696813e-02	-1.932684e-02	6.296565e-02		-4.726410e-02	-1.447986e-01	-4.912394e-02	1.600427e-01
+	Core Dipole moment:		1.259896e-02	-2.421834e-02	-9.366619e-04	2.731555e-02		3.202336e-02	-6.155690e-02	-2.380758e-03	6.942921e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-2.575455e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.559139e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.509694e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.582847e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.500289e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.655968e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.791880e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.305267e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-2.559729e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.574412e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.475593e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.629272e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.613154e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.611488e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.615690e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.396214e-02
 
 
-actual energy change          = -5.444864e-05
-expected energy change        = -4.002752e-05
-actual/expected energy change = 1.360280
+actual energy change          = -3.013449e-05
+expected energy change        = -2.239507e-05
+actual/expected energy change = 1.345586
 
 	====== Optimization Logs ======
-	Energy difference:  -5.444864e-05 [a.u.]
-	Max gradient:  3.350102e-03 [a.u.]
-	Rms gradient:  1.573350e-03 [a.u.]
+	Energy difference:  -3.013449e-05 [a.u.]
+	Max gradient:  2.348084e-03 [a.u.]
+	Rms gradient:  1.224464e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 12
 
-Eigenvalues of the raw Hessian:
-7.931655e-02,	1.665571e-01,	4.717155e-01,	1.029419e+00,	1.187017e+00,	1.254919e+00
-1.366841e+00,	1.396090e+00,	1.450348e+00,	1.496912e+00,	1.608628e+00,	1.619119e+00
-1.796858e+00,	1.844218e+00,	1.987533e+00,	2.203120e+00,	2.274389e+00,	2.649264e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-7.944715e-02,	1.668432e-01,	4.723212e-01,	1.029492e+00,	1.187194e+00,	1.255105e+00
-1.367108e+00,	1.396479e+00,	1.451923e+00,	1.498038e+00,	1.609380e+00,	1.620302e+00
-1.798301e+00,	1.844559e+00,	1.989335e+00,	2.203663e+00,	2.274547e+00,	2.650166e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000041
-2nd lowest eigenvalue of the augmented Hessian = 0.079448
-3rd lowest eigenvalue of the augmented Hessian = 0.166845
-Calculated RFO step size                       = 0.009568
+Lowest eigenvalue of the augmented Hessian     = -0.000022
+2nd lowest eigenvalue of the augmented Hessian = 0.075118
+3rd lowest eigenvalue of the augmented Hessian = 0.260062
+Calculated RFO step size                       = 0.007479
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.386061)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.548552)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.004730)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.774228)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.770647e-02	1.057518e-01	-8.789377e-02		1.466163e-02	5.596145e-02	-4.651138e-02
-	Atom coordinates:	1	C	2.881447e+00	4.173368e-02	-9.022103e-02		1.524796e+00	2.208451e-02	-4.774291e-02
-	Atom coordinates:	2	H	-7.319254e-01	2.028668e+00	-8.343499e-02		-3.873182e-01	1.073525e+00	-4.415190e-02
-	Atom coordinates:	3	H	-7.283222e-01	-8.507493e-01	-1.767830e+00		-3.854115e-01	-4.501971e-01	-9.354953e-01
-	Atom coordinates:	4	H	-7.634290e-01	-8.329626e-01	1.578418e+00		-4.039892e-01	-4.407848e-01	8.352626e-01
-	Atom coordinates:	5	H	3.664208e+00	9.857686e-01	-1.760283e+00		1.939016e+00	5.216463e-01	-9.315018e-01
-	Atom coordinates:	6	H	3.698535e+00	9.246642e-01	1.595822e+00		1.957180e+00	4.893112e-01	8.444724e-01
-	Atom coordinates:	7	H	3.540148e+00	-1.915325e+00	-1.404667e-01		1.873366e+00	-1.013546e+00	-7.433177e-02
+	Atom coordinates:	0	C	1.839262e-02	9.631569e-02	-9.176613e-02		9.732954e-03	5.096807e-02	-4.856054e-02
+	Atom coordinates:	1	C	2.873627e+00	3.690632e-02	-9.696530e-02		1.520658e+00	1.952998e-02	-5.131183e-02
+	Atom coordinates:	2	H	-7.048114e-01	2.034009e+00	-9.344521e-02		-3.729701e-01	1.076351e+00	-4.944907e-02
+	Atom coordinates:	3	H	-7.590835e-01	-8.495589e-01	-1.761138e+00		-4.016897e-01	-4.495672e-01	-9.319542e-01
+	Atom coordinates:	4	H	-7.523560e-01	-8.422513e-01	1.582819e+00		-3.981297e-01	-4.457002e-01	8.375917e-01
+	Atom coordinates:	5	H	3.680303e+00	9.989026e-01	-1.743835e+00		1.947532e+00	5.285965e-01	-9.227976e-01
+	Atom coordinates:	6	H	3.679958e+00	9.327286e-01	1.585819e+00		1.947350e+00	4.935787e-01	8.391793e-01
+	Atom coordinates:	7	H	3.552338e+00	-1.919502e+00	-1.373788e-01		1.879816e+00	-1.015757e+00	-7.269771e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.452959e+00	7.031046e-02	-9.051325e-02		7.688730e-01	3.720669e-02	-4.789755e-02
+	Center of Mass:	1.446690e+00	6.509121e-02	-9.439806e-02		7.655554e-01	3.444479e-02	-4.995330e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.452960e+00	7.031145e-02	-9.051283e-02		7.688733e-01	3.720722e-02	-4.789733e-02
+	Center of Core:	1.446690e+00	6.509165e-02	-9.439805e-02		7.655553e-01	3.444502e-02	-4.995329e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.288854e+00	-3.507177e+01
-	Energy of MO:	1	occ	-8.683572e-01	-2.362939e+01
-	Energy of MO:	2	occ	-5.588285e-01	-1.520662e+01
-	Energy of MO:	3	occ	-5.564107e-01	-1.514083e+01
-	Energy of MO:	4	occ	-5.066910e-01	-1.378787e+01
-	Energy of MO:	5	occ	-4.372273e-01	-1.189766e+01
-	Energy of MO:	6	occ	-4.351950e-01	-1.184235e+01
-	Energy of MO:	7	unocc	1.366658e-01	3.718895e+00
-	Energy of MO:	8	unocc	1.570014e-01	4.272260e+00
-	Energy of MO:	9	unocc	1.636863e-01	4.454167e+00
-	Energy of MO:	10	unocc	1.642702e-01	4.470056e+00
-	Energy of MO:	11	unocc	1.839870e-01	5.006581e+00
-	Energy of MO:	12	unocc	1.930763e-01	5.253916e+00
-	Energy of MO:	13	unocc	1.939488e-01	5.277659e+00
+	Energy of MO:	0	occ	-1.288715e+00	-3.506801e+01
+	Energy of MO:	1	occ	-8.685434e-01	-2.363446e+01
+	Energy of MO:	2	occ	-5.577130e-01	-1.517626e+01
+	Energy of MO:	3	occ	-5.574512e-01	-1.516914e+01
+	Energy of MO:	4	occ	-5.065778e-01	-1.378479e+01
+	Energy of MO:	5	occ	-4.368090e-01	-1.188627e+01
+	Energy of MO:	6	occ	-4.358907e-01	-1.186128e+01
+	Energy of MO:	7	unocc	1.366528e-01	3.718542e+00
+	Energy of MO:	8	unocc	1.570582e-01	4.273804e+00
+	Energy of MO:	9	unocc	1.640452e-01	4.463934e+00
+	Energy of MO:	10	unocc	1.640952e-01	4.465295e+00
+	Energy of MO:	11	unocc	1.839993e-01	5.006915e+00
+	Energy of MO:	12	unocc	1.933011e-01	5.260033e+00
+	Energy of MO:	13	unocc	1.936848e-01	5.270473e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230249e+01	-3.347705e+02
+	Electronic energy(SCF):	-1.230260e+01	-3.347734e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.177411e+01	5.925084e+02
+	Core repulsion energy:	2.177290e+01	5.924756e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	1.260319e-02	3.595925e-02	9.362477e-03	3.923728e-02		3.203413e-02	9.139932e-02	2.379705e-02	9.973124e-02
+	Total Dipole moment(SCF):	-1.344890e-03	1.344893e-02	-1.839971e-03	1.364067e-02		-3.418369e-03	3.418378e-02	-4.676740e-03	3.467114e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	3.821405e-02	9.031373e-02	3.241768e-02	1.032850e-01		9.713044e-02	2.295547e-01	8.239754e-02	2.625243e-01
+	Electronic Dipole moment(SCF):	-1.211495e-02	3.751668e-02	-1.327847e-03	3.944663e-02		-3.079314e-02	9.535791e-02	-3.375052e-03	1.002633e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-2.561085e-02	-5.435448e-02	-2.305520e-02	6.435735e-02		-6.509631e-02	-1.381553e-01	-5.860049e-02	1.635801e-01
+	Core Dipole moment:		1.077006e-02	-2.406775e-02	-5.121236e-04	2.637258e-02		2.737477e-02	-6.117412e-02	-1.301689e-03	6.703242e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-2.577939e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.555240e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.518602e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.547898e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.512886e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.644248e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.766461e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.341696e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-2.560402e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.572648e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.486788e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.606765e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.605455e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.614290e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.607915e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.409290e-02
 
 
-actual energy change          = -2.996787e-05
-expected energy change        = -2.065789e-05
-actual/expected energy change = 1.450674
+actual energy change          = -1.590674e-05
+expected energy change        = -1.084116e-05
+actual/expected energy change = 1.467254
 
 	====== Optimization Logs ======
-	Energy difference:  -2.996787e-05 [a.u.]
-	Max gradient:  2.748790e-03 [a.u.]
-	Rms gradient:  1.090212e-03 [a.u.]
+	Energy difference:  -1.590674e-05 [a.u.]
+	Max gradient:  2.466859e-03 [a.u.]
+	Rms gradient:  9.633144e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 13
 
-Eigenvalues of the raw Hessian:
-7.889248e-02,	1.676158e-01,	2.588898e-01,	1.027985e+00,	1.193274e+00,	1.226229e+00
-1.373467e+00,	1.395077e+00,	1.452037e+00,	1.499518e+00,	1.616884e+00,	1.624976e+00
-1.796836e+00,	1.843778e+00,	1.975336e+00,	2.211321e+00,	2.318680e+00,	2.643844e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-7.899845e-02,	1.679966e-01,	2.589307e-01,	1.028032e+00,	1.193324e+00,	1.226566e+00
-1.373546e+00,	1.395183e+00,	1.452522e+00,	1.499717e+00,	1.617542e+00,	1.625124e+00
-1.796887e+00,	1.844269e+00,	1.976051e+00,	2.211830e+00,	2.318721e+00,	2.644412e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000040
-2nd lowest eigenvalue of the augmented Hessian = 0.078999
-3rd lowest eigenvalue of the augmented Hessian = 0.167998
-Calculated RFO step size                       = 0.011541
-Trust radius is 0.300000
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000025
-2nd lowest eigenvalue of the augmented Hessian = 0.078999
-3rd lowest eigenvalue of the augmented Hessian = 0.168006
-Calculated RFO step size                       = 0.010176
+Lowest eigenvalue of the augmented Hessian     = -0.000022
+2nd lowest eigenvalue of the augmented Hessian = 0.070972
+3rd lowest eigenvalue of the augmented Hessian = 0.206113
+Calculated RFO step size                       = 0.009318
 Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.525966e-02	1.048019e-01	-8.787014e-02		1.336684e-02	5.545880e-02	-4.649887e-02
-	Atom coordinates:	1	C	2.878306e+00	3.313599e-02	-9.179218e-02		1.523134e+00	1.753481e-02	-4.857433e-02
-	Atom coordinates:	2	H	-7.265229e-01	2.034077e+00	-9.077066e-02		-3.844594e-01	1.076387e+00	-4.803376e-02
-	Atom coordinates:	3	H	-7.395125e-01	-8.444036e-01	-1.763784e+00		-3.913331e-01	-4.468392e-01	-9.333540e-01
-	Atom coordinates:	4	H	-7.638727e-01	-8.379478e-01	1.579183e+00		-4.042240e-01	-4.434229e-01	8.356676e-01
-	Atom coordinates:	5	H	3.662900e+00	9.886536e-01	-1.749019e+00		1.938323e+00	5.231729e-01	-9.255408e-01
-	Atom coordinates:	6	H	3.693958e+00	9.271912e-01	1.586906e+00		1.954758e+00	4.906484e-01	8.397545e-01
-	Atom coordinates:	7	H	3.557853e+00	-1.917959e+00	-1.387444e-01		1.882734e+00	-1.014940e+00	-7.342035e-02
+	Atom coordinates:	0	C	2.027783e-02	9.740954e-02	-9.150667e-02		1.073057e-02	5.154691e-02	-4.842324e-02
+	Atom coordinates:	1	C	2.874483e+00	3.502525e-02	-9.788207e-02		1.521111e+00	1.853457e-02	-5.179696e-02
+	Atom coordinates:	2	H	-7.059850e-01	2.035252e+00	-9.382861e-02		-3.735912e-01	1.077009e+00	-4.965196e-02
+	Atom coordinates:	3	H	-7.618982e-01	-8.487107e-01	-1.760050e+00		-4.031792e-01	-4.491183e-01	-9.313785e-01
+	Atom coordinates:	4	H	-7.538728e-01	-8.418979e-01	1.580434e+00		-3.989323e-01	-4.455132e-01	8.363298e-01
+	Atom coordinates:	5	H	3.677119e+00	9.982325e-01	-1.744581e+00		1.945848e+00	5.282419e-01	-9.231928e-01
+	Atom coordinates:	6	H	3.679962e+00	9.331876e-01	1.588447e+00		1.947352e+00	4.938216e-01	8.405702e-01
+	Atom coordinates:	7	H	3.558281e+00	-1.920949e+00	-1.369229e-01		1.882961e+00	-1.016523e+00	-7.245650e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.450915e+00	6.681685e-02	-9.107952e-02		7.677910e-01	3.535795e-02	-4.819720e-02
+	Center of Mass:	1.447693e+00	6.480316e-02	-9.463857e-02		7.660861e-01	3.429235e-02	-5.008058e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.450915e+00	6.681747e-02	-9.107916e-02		7.677911e-01	3.535828e-02	-4.819701e-02
+	Center of Core:	1.447693e+00	6.480356e-02	-9.463859e-02		7.660860e-01	3.429257e-02	-5.008058e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.288863e+00	-3.507204e+01
-	Energy of MO:	1	occ	-8.689435e-01	-2.364535e+01
-	Energy of MO:	2	occ	-5.580968e-01	-1.518671e+01
-	Energy of MO:	3	occ	-5.567804e-01	-1.515089e+01
-	Energy of MO:	4	occ	-5.071632e-01	-1.380072e+01
-	Energy of MO:	5	occ	-4.366841e-01	-1.188287e+01
-	Energy of MO:	6	occ	-4.356581e-01	-1.185495e+01
-	Energy of MO:	7	unocc	1.366078e-01	3.717316e+00
-	Energy of MO:	8	unocc	1.572486e-01	4.278986e+00
-	Energy of MO:	9	unocc	1.637051e-01	4.454678e+00
-	Energy of MO:	10	unocc	1.641094e-01	4.465679e+00
-	Energy of MO:	11	unocc	1.843296e-01	5.015903e+00
-	Energy of MO:	12	unocc	1.932757e-01	5.259341e+00
-	Energy of MO:	13	unocc	1.937254e-01	5.271579e+00
+	Energy of MO:	0	occ	-1.288464e+00	-3.506118e+01
+	Energy of MO:	1	occ	-8.684517e-01	-2.363196e+01
+	Energy of MO:	2	occ	-5.575810e-01	-1.517267e+01
+	Energy of MO:	3	occ	-5.572872e-01	-1.516468e+01
+	Energy of MO:	4	occ	-5.068073e-01	-1.379104e+01
+	Energy of MO:	5	occ	-4.365967e-01	-1.188050e+01
+	Energy of MO:	6	occ	-4.357839e-01	-1.185838e+01
+	Energy of MO:	7	unocc	1.366178e-01	3.717588e+00
+	Energy of MO:	8	unocc	1.570461e-01	4.273476e+00
+	Energy of MO:	9	unocc	1.637883e-01	4.456943e+00
+	Energy of MO:	10	unocc	1.640306e-01	4.463534e+00
+	Energy of MO:	11	unocc	1.841284e-01	5.010430e+00
+	Energy of MO:	12	unocc	1.932001e-01	5.257285e+00
+	Energy of MO:	13	unocc	1.936279e-01	5.268926e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230259e+01	-3.347731e+02
+	Electronic energy(SCF):	-1.230261e+01	-3.347738e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.177478e+01	5.925268e+02
+	Core repulsion energy:	2.176925e+01	5.923761e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-3.236797e-03	2.293400e-02	1.356237e-02	2.683995e-02		-8.227120e-03	5.829243e-02	3.447210e-02	6.822037e-02
+	Total Dipole moment(SCF):	4.637856e-03	1.303880e-02	-2.940411e-04	1.384220e-02		1.178826e-02	3.314133e-02	-7.473780e-04	3.518337e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	1.050874e-02	5.701542e-02	3.333161e-02	6.687442e-02		2.671055e-02	1.449188e-01	8.472051e-02	1.699779e-01
+	Electronic Dipole moment(SCF):	-3.121817e-04	3.543499e-02	-1.177618e-03	3.545592e-02		-7.934869e-04	9.006677e-02	-2.993206e-03	9.011999e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-1.374553e-02	-3.408142e-02	-1.976924e-02	4.172896e-02		-3.493767e-02	-8.662635e-02	-5.024841e-02	1.060645e-01
+	Core Dipole moment:		4.950037e-03	-2.239619e-02	8.835767e-04	2.295371e-02		1.258174e-02	-5.692544e-02	2.245828e-03	5.834252e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-2.568090e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.556072e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.541539e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.504113e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.541820e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.558847e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.655929e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.439376e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-2.561964e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.567894e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.496713e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.576990e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.585901e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.612917e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.596445e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.429623e-02
 
 
-actual energy change          = -9.659328e-05
-expected energy change        = -1.248280e-05
-actual/expected energy change = 1.447772
+actual energy change          = -1.578560e-05
+expected energy change        = -1.081312e-05
+actual/expected energy change = 1.459857
 
 	====== Optimization Logs ======
-	Energy difference:  -9.659328e-05 [a.u.]
-	Max gradient:  1.270236e-03 [a.u.]
-	Rms gradient:  6.934817e-04 [a.u.]
+	Energy difference:  -1.578560e-05 [a.u.]
+	Max gradient:  2.510169e-03 [a.u.]
+	Rms gradient:  8.512008e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 14
 
-Eigenvalues of the raw Hessian:
-5.728980e-02,	1.101807e-01,	1.834860e-01,	6.498567e-01,	1.032738e+00,	1.200911e+00
-1.251258e+00,	1.390060e+00,	1.410149e+00,	1.453313e+00,	1.513169e+00,	1.620581e+00
-1.673768e+00,	1.816832e+00,	1.845277e+00,	2.188824e+00,	2.262543e+00,	2.639803e+00
-9.989924e+02,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-5.974813e-02,	1.126252e-01,	1.864592e-01,	6.546742e-01,	1.033475e+00,	1.202332e+00
-1.257598e+00,	1.391012e+00,	1.411521e+00,	1.457620e+00,	1.514259e+00,	1.625318e+00
-1.675151e+00,	1.817155e+00,	1.848001e+00,	2.190079e+00,	2.265701e+00,	2.648154e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000057
-2nd lowest eigenvalue of the augmented Hessian = 0.059776
-3rd lowest eigenvalue of the augmented Hessian = 0.112644
-Calculated RFO step size                       = 0.025791
-Trust radius is 0.300000
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000013
-2nd lowest eigenvalue of the augmented Hessian = 0.059756
-3rd lowest eigenvalue of the augmented Hessian = 0.112629
-Calculated RFO step size                       = 0.012490
+Lowest eigenvalue of the augmented Hessian     = -0.000021
+2nd lowest eigenvalue of the augmented Hessian = 0.062882
+3rd lowest eigenvalue of the augmented Hessian = 0.164594
+Calculated RFO step size                       = 0.011127
 Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.095183e-02	1.044930e-01	-8.740781e-02		1.108723e-02	5.529533e-02	-4.625422e-02
-	Atom coordinates:	1	C	2.873318e+00	2.573950e-02	-9.318203e-02		1.520494e+00	1.362076e-02	-4.930981e-02
-	Atom coordinates:	2	H	-7.197576e-01	2.038559e+00	-9.622442e-02		-3.808793e-01	1.078759e+00	-5.091977e-02
-	Atom coordinates:	3	H	-7.481356e-01	-8.396676e-01	-1.758608e+00		-3.958963e-01	-4.443329e-01	-9.306150e-01
-	Atom coordinates:	4	H	-7.632044e-01	-8.421991e-01	1.577744e+00		-4.038704e-01	-4.456726e-01	8.349060e-01
-	Atom coordinates:	5	H	3.662879e+00	9.923585e-01	-1.741147e+00		1.938312e+00	5.251335e-01	-9.213754e-01
-	Atom coordinates:	6	H	3.688920e+00	9.297918e-01	1.579733e+00		1.952093e+00	4.920246e-01	8.359589e-01
-	Atom coordinates:	7	H	3.573397e+00	-1.921526e+00	-1.367985e-01		1.890960e+00	-1.016828e+00	-7.239065e-02
+	Atom coordinates:	0	C	2.305715e-02	9.868640e-02	-9.161520e-02		1.220132e-02	5.222259e-02	-4.848067e-02
+	Atom coordinates:	1	C	2.875824e+00	3.231665e-02	-9.838827e-02		1.521820e+00	1.710123e-02	-5.206483e-02
+	Atom coordinates:	2	H	-7.069126e-01	2.036280e+00	-9.413030e-02		-3.740820e-01	1.077553e+00	-4.981161e-02
+	Atom coordinates:	3	H	-7.650623e-01	-8.470834e-01	-1.758317e+00		-4.048535e-01	-4.482572e-01	-9.304611e-01
+	Atom coordinates:	4	H	-7.562134e-01	-8.414898e-01	1.577931e+00		-4.001709e-01	-4.452972e-01	8.350053e-01
+	Atom coordinates:	5	H	3.673257e+00	9.971941e-01	-1.745306e+00		1.943804e+00	5.276924e-01	-9.235761e-01
+	Atom coordinates:	6	H	3.678773e+00	9.326691e-01	1.589915e+00		1.946723e+00	4.935472e-01	8.413470e-01
+	Atom coordinates:	7	H	3.565645e+00	-1.921024e+00	-1.359810e-01		1.886858e+00	-1.016562e+00	-7.195803e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.447513e+00	6.399731e-02	-9.141891e-02		7.659910e-01	3.386592e-02	-4.837680e-02
+	Center of Mass:	1.449201e+00	6.427926e-02	-9.486351e-02		7.668839e-01	3.401512e-02	-5.019961e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.447513e+00	6.399764e-02	-9.141859e-02		7.659909e-01	3.386609e-02	-4.837663e-02
+	Center of Core:	1.449201e+00	6.427961e-02	-9.486355e-02		7.668839e-01	3.401530e-02	-5.019963e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.288937e+00	-3.507404e+01
-	Energy of MO:	1	occ	-8.693625e-01	-2.365675e+01
-	Energy of MO:	2	occ	-5.575681e-01	-1.517232e+01
-	Energy of MO:	3	occ	-5.570907e-01	-1.515933e+01
-	Energy of MO:	4	occ	-5.075082e-01	-1.381011e+01
-	Energy of MO:	5	occ	-4.362623e-01	-1.187140e+01
-	Energy of MO:	6	occ	-4.360090e-01	-1.186450e+01
-	Energy of MO:	7	unocc	1.365635e-01	3.716110e+00
-	Energy of MO:	8	unocc	1.574085e-01	4.283337e+00
-	Energy of MO:	9	unocc	1.637224e-01	4.455150e+00
-	Energy of MO:	10	unocc	1.640220e-01	4.463302e+00
-	Energy of MO:	11	unocc	1.845755e-01	5.022596e+00
-	Energy of MO:	12	unocc	1.934255e-01	5.263417e+00
-	Energy of MO:	13	unocc	1.935772e-01	5.267546e+00
+	Energy of MO:	0	occ	-1.288445e+00	-3.506066e+01
+	Energy of MO:	1	occ	-8.685335e-01	-2.363419e+01
+	Energy of MO:	2	occ	-5.575749e-01	-1.517251e+01
+	Energy of MO:	3	occ	-5.570860e-01	-1.515920e+01
+	Energy of MO:	4	occ	-5.071503e-01	-1.380037e+01
+	Energy of MO:	5	occ	-4.364012e-01	-1.187518e+01
+	Energy of MO:	6	occ	-4.356919e-01	-1.185587e+01
+	Energy of MO:	7	unocc	1.365995e-01	3.717090e+00
+	Energy of MO:	8	unocc	1.571082e-01	4.275166e+00
+	Energy of MO:	9	unocc	1.635772e-01	4.451199e+00
+	Energy of MO:	10	unocc	1.639795e-01	4.462144e+00
+	Energy of MO:	11	unocc	1.843315e-01	5.015955e+00
+	Energy of MO:	12	unocc	1.931387e-01	5.255613e+00
+	Energy of MO:	13	unocc	1.936136e-01	5.268536e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230262e+01	-3.347740e+02
+	Electronic energy(SCF):	-1.230263e+01	-3.347742e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.177613e+01	5.925633e+02
+	Core repulsion energy:	2.176880e+01	5.923639e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-6.925150e-03	1.216891e-02	1.459598e-02	2.022579e-02		-1.760198e-02	3.093029e-02	3.709928e-02	5.140884e-02
+	Total Dipole moment(SCF):	8.039399e-03	1.238285e-02	8.853959e-04	1.479023e-02		2.043412e-02	3.147407e-02	2.250452e-03	3.759302e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.291796e-02	2.988887e-02	3.239575e-02	4.593150e-02		-3.283419e-02	7.596994e-02	8.234179e-02	1.167462e-01
+	Electronic Dipole moment(SCF):	1.183763e-02	3.173892e-02	-1.303486e-03	3.389966e-02		3.008825e-02	8.067229e-02	-3.313131e-03	8.616437e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		5.992810e-03	-1.771996e-02	-1.779977e-02	2.582136e-02		1.523221e-02	-4.503966e-02	-4.524251e-02	6.563136e-02
+	Core Dipole moment:		-3.798229e-03	-1.935607e-02	2.188882e-03	1.984629e-02		-9.654138e-03	-4.919822e-02	5.563583e-03	5.044424e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-2.555986e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.562238e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.581002e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.469172e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.569707e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.487363e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.551829e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.523166e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-2.564262e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.561152e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.506857e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.543957e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.557138e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.606125e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.583428e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.456636e-02
 
 
-actual energy change          = -3.531921e-05
-expected energy change        = -6.258119e-06
-actual/expected energy change = 1.232746
+actual energy change          = -1.521330e-05
+expected energy change        = -1.049914e-05
+actual/expected energy change = 1.449004
 
 	====== Optimization Logs ======
-	Energy difference:  -3.531921e-05 [a.u.]
-	Max gradient:  1.134203e-03 [a.u.]
-	Rms gradient:  3.943686e-04 [a.u.]
+	Energy difference:  -1.521330e-05 [a.u.]
+	Max gradient:  2.162994e-03 [a.u.]
+	Rms gradient:  8.142379e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 15
 
-Eigenvalues of the raw Hessian:
-5.626100e-02,	1.082993e-01,	1.843247e-01,	6.097475e-01,	1.032407e+00,	1.198688e+00
-1.256419e+00,	1.360531e+00,	1.400041e+00,	1.451248e+00,	1.484805e+00,	1.604433e+00
-1.652129e+00,	1.782596e+00,	1.847218e+00,	2.191260e+00,	2.260078e+00,	2.648323e+00
-9.413304e+02,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-6.152509e-02,	1.090172e-01,	1.905023e-01,	6.120207e-01,	1.032846e+00,	1.200613e+00
-1.260382e+00,	1.365462e+00,	1.400807e+00,	1.453957e+00,	1.489716e+00,	1.607113e+00
-1.655700e+00,	1.784533e+00,	1.848414e+00,	2.192546e+00,	2.263912e+00,	2.656478e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000003
-2nd lowest eigenvalue of the augmented Hessian = 0.061526
-3rd lowest eigenvalue of the augmented Hessian = 0.109017
-Calculated RFO step size                       = 0.003988
+Lowest eigenvalue of the augmented Hessian     = -0.000018
+2nd lowest eigenvalue of the augmented Hessian = 0.054876
+3rd lowest eigenvalue of the augmented Hessian = 0.142140
+Calculated RFO step size                       = 0.011244
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.812671)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.837460)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.839298)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.837684)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.076041e-02	1.041607e-01	-8.726251e-02		1.098593e-02	5.511946e-02	-4.617733e-02
-	Atom coordinates:	1	C	2.873335e+00	2.492767e-02	-9.295820e-02		1.520503e+00	1.319115e-02	-4.919136e-02
-	Atom coordinates:	2	H	-7.184160e-01	2.038301e+00	-9.695924e-02		-3.801694e-01	1.078622e+00	-5.130862e-02
-	Atom coordinates:	3	H	-7.504266e-01	-8.387863e-01	-1.758507e+00		-3.971087e-01	-4.438666e-01	-9.305616e-01
-	Atom coordinates:	4	H	-7.634879e-01	-8.423678e-01	1.577653e+00		-4.040204e-01	-4.457618e-01	8.348581e-01
-	Atom coordinates:	5	H	3.662718e+00	9.929386e-01	-1.740733e+00		1.938227e+00	5.254405e-01	-9.211562e-01
-	Atom coordinates:	6	H	3.688287e+00	9.303825e-01	1.579475e+00		1.951757e+00	4.923372e-01	8.358222e-01
-	Atom coordinates:	7	H	3.575598e+00	-1.922007e+00	-1.365992e-01		1.892125e+00	-1.017082e+00	-7.228520e-02
+	Atom coordinates:	0	C	2.541901e-02	1.000250e-01	-9.191640e-02		1.345116e-02	5.293093e-02	-4.864006e-02
+	Atom coordinates:	1	C	2.877309e+00	2.935035e-02	-9.821240e-02		1.522606e+00	1.553153e-02	-5.197176e-02
+	Atom coordinates:	2	H	-7.070196e-01	2.036972e+00	-9.415478e-02		-3.741387e-01	1.077919e+00	-4.982456e-02
+	Atom coordinates:	3	H	-7.676029e-01	-8.451157e-01	-1.756160e+00		-4.061980e-01	-4.472160e-01	-9.293201e-01
+	Atom coordinates:	4	H	-7.588543e-01	-8.411855e-01	1.575698e+00		-4.015684e-01	-4.451362e-01	8.338236e-01
+	Atom coordinates:	5	H	3.669690e+00	9.961538e-01	-1.746053e+00		1.941916e+00	5.271419e-01	-9.239717e-01
+	Atom coordinates:	6	H	3.676318e+00	9.313470e-01	1.589683e+00		1.945424e+00	4.928476e-01	8.412241e-01
+	Atom coordinates:	7	H	3.573109e+00	-1.919997e+00	-1.347745e-01		1.890808e+00	-1.016019e+00	-7.131958e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.447450e+00	6.357864e-02	-9.128384e-02		7.659573e-01	3.364437e-02	-4.830533e-02
+	Center of Mass:	1.450608e+00	6.368364e-02	-9.490937e-02		7.676288e-01	3.369993e-02	-5.022388e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.447449e+00	6.357892e-02	-9.128350e-02		7.659572e-01	3.364452e-02	-4.830515e-02
+	Center of Core:	1.450608e+00	6.368393e-02	-9.490942e-02		7.676289e-01	3.370008e-02	-5.022390e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.288848e+00	-3.507161e+01
-	Energy of MO:	1	occ	-8.694102e-01	-2.365805e+01
-	Energy of MO:	2	occ	-5.575230e-01	-1.517110e+01
-	Energy of MO:	3	occ	-5.570425e-01	-1.515802e+01
-	Energy of MO:	4	occ	-5.075192e-01	-1.381041e+01
-	Energy of MO:	5	occ	-4.362729e-01	-1.187169e+01
-	Energy of MO:	6	occ	-4.359950e-01	-1.186412e+01
-	Energy of MO:	7	unocc	1.365398e-01	3.715466e+00
-	Energy of MO:	8	unocc	1.574154e-01	4.283526e+00
-	Energy of MO:	9	unocc	1.637201e-01	4.455086e+00
-	Energy of MO:	10	unocc	1.640038e-01	4.462807e+00
-	Energy of MO:	11	unocc	1.845885e-01	5.022949e+00
-	Energy of MO:	12	unocc	1.934151e-01	5.263136e+00
-	Energy of MO:	13	unocc	1.935631e-01	5.267162e+00
+	Energy of MO:	0	occ	-1.288603e+00	-3.506495e+01
+	Energy of MO:	1	occ	-8.688027e-01	-2.364151e+01
+	Energy of MO:	2	occ	-5.575580e-01	-1.517205e+01
+	Energy of MO:	3	occ	-5.570214e-01	-1.515745e+01
+	Energy of MO:	4	occ	-5.074289e-01	-1.380795e+01
+	Energy of MO:	5	occ	-4.362733e-01	-1.187170e+01
+	Energy of MO:	6	occ	-4.357316e-01	-1.185696e+01
+	Energy of MO:	7	unocc	1.365898e-01	3.716827e+00
+	Energy of MO:	8	unocc	1.572252e-01	4.278349e+00
+	Energy of MO:	9	unocc	1.635549e-01	4.450592e+00
+	Energy of MO:	10	unocc	1.639305e-01	4.460812e+00
+	Energy of MO:	11	unocc	1.845104e-01	5.020823e+00
+	Energy of MO:	12	unocc	1.931980e-01	5.257228e+00
+	Energy of MO:	13	unocc	1.935881e-01	5.267841e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230262e+01	-3.347741e+02
+	Electronic energy(SCF):	-1.230264e+01	-3.347746e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.177502e+01	5.925331e+02
+	Core repulsion energy:	2.177103e+01	5.924245e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-5.670580e-03	9.872762e-03	1.430535e-02	1.828305e-02		-1.441318e-02	2.509406e-02	3.636058e-02	4.647089e-02
+	Total Dipole moment(SCF):	8.861532e-03	1.137245e-02	1.042924e-03	1.445500e-02		2.252377e-02	2.890589e-02	2.650850e-03	3.674095e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.203313e-02	2.516323e-02	3.288894e-02	4.312385e-02		-3.058516e-02	6.395857e-02	8.359535e-02	1.096099e-01
+	Electronic Dipole moment(SCF):	2.082850e-02	2.727221e-02	-1.412076e-03	3.434521e-02		5.294077e-02	6.931906e-02	-3.589141e-03	8.729684e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		6.362546e-03	-1.529047e-02	-1.858358e-02	2.489237e-02		1.617198e-02	-3.886450e-02	-4.723477e-02	6.327010e-02
+	Core Dipole moment:		-1.196696e-02	-1.589976e-02	2.455001e-03	2.005088e-02		-3.041699e-02	-4.041317e-02	6.239991e-03	5.096426e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-2.555462e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.561956e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.576370e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.465845e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.572997e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.479189e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.546604e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.533180e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-2.566361e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.554986e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.519702e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.515673e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.527173e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.594102e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.571350e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.485475e-02
 
 
-actual energy change          = -2.929314e-06
-expected energy change        = -1.686546e-06
-actual/expected energy change = 1.736871
+actual energy change          = -1.272563e-05
+expected energy change        = -9.130733e-06
+actual/expected energy change = 1.393714
 
 	====== Optimization Logs ======
-	Energy difference:  -2.929314e-06 [a.u.]
-	Max gradient:  1.167625e-03 [a.u.]
-	Rms gradient:  4.140196e-04 [a.u.]
+	Energy difference:  -1.272563e-05 [a.u.]
+	Max gradient:  1.710266e-03 [a.u.]
+	Rms gradient:  7.745801e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 16
 
-Eigenvalues of the raw Hessian:
-4.805272e-02,	1.082051e-01,	1.887834e-01,	4.550527e-01,	6.729288e-01,	1.033718e+00
-1.204832e+00,	1.260628e+00,	1.406502e+00,	1.459926e+00,	1.512842e+00,	1.532156e+00
-1.643401e+00,	1.764902e+00,	1.848914e+00,	2.192139e+00,	2.263613e+00,	2.580192e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-4.805351e-02,	1.082272e-01,	1.888312e-01,	4.550708e-01,	6.730837e-01,	1.033719e+00
-1.204868e+00,	1.260660e+00,	1.406527e+00,	1.459985e+00,	1.512850e+00,	1.532202e+00
-1.643452e+00,	1.764910e+00,	1.848915e+00,	2.192184e+00,	2.263625e+00,	2.580367e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000012
-2nd lowest eigenvalue of the augmented Hessian = 0.048059
-3rd lowest eigenvalue of the augmented Hessian = 0.108227
-Calculated RFO step size                       = 0.011759
+Lowest eigenvalue of the augmented Hessian     = -0.000011
+2nd lowest eigenvalue of the augmented Hessian = 0.052171
+3rd lowest eigenvalue of the augmented Hessian = 0.132413
+Calculated RFO step size                       = 0.007703
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.587058)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.686319)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.313868)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.966313)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.060505e-02	1.031654e-01	-8.714115e-02		1.090372e-02	5.459277e-02	-4.611311e-02
-	Atom coordinates:	1	C	2.873823e+00	2.313880e-02	-9.257869e-02		1.520762e+00	1.224452e-02	-4.899053e-02
-	Atom coordinates:	2	H	-7.131181e-01	2.037278e+00	-9.806785e-02		-3.773659e-01	1.078081e+00	-5.189527e-02
-	Atom coordinates:	3	H	-7.574663e-01	-8.370235e-01	-1.758199e+00		-4.008339e-01	-4.429337e-01	-9.303989e-01
-	Atom coordinates:	4	H	-7.644471e-01	-8.427243e-01	1.576842e+00		-4.045280e-01	-4.459505e-01	8.344291e-01
-	Atom coordinates:	5	H	3.662132e+00	9.948794e-01	-1.740828e+00		1.937917e+00	5.264675e-01	-9.212067e-01
-	Atom coordinates:	6	H	3.685553e+00	9.319279e-01	1.579520e+00		1.950311e+00	4.931550e-01	8.358458e-01
-	Atom coordinates:	7	H	3.581286e+00	-1.923093e+00	-1.354373e-01		1.895135e+00	-1.017657e+00	-7.167034e-02
+	Atom coordinates:	0	C	2.597726e-02	1.009637e-01	-9.214920e-02		1.374657e-02	5.342767e-02	-4.876326e-02
+	Atom coordinates:	1	C	2.878009e+00	2.733619e-02	-9.756359e-02		1.522977e+00	1.446569e-02	-5.162843e-02
+	Atom coordinates:	2	H	-7.060615e-01	2.037327e+00	-9.385653e-02		-3.736316e-01	1.078107e+00	-4.966673e-02
+	Atom coordinates:	3	H	-7.684340e-01	-8.437706e-01	-1.754442e+00		-4.066377e-01	-4.465042e-01	-9.284105e-01
+	Atom coordinates:	4	H	-7.605936e-01	-8.411241e-01	1.574394e+00		-4.024888e-01	-4.451037e-01	8.331334e-01
+	Atom coordinates:	5	H	3.667722e+00	9.955746e-01	-1.746534e+00		1.940875e+00	5.268354e-01	-9.242262e-01
+	Atom coordinates:	6	H	3.673682e+00	9.301093e-01	1.588172e+00		1.944029e+00	4.921927e-01	8.404245e-01
+	Atom coordinates:	7	H	3.578067e+00	-1.918867e+00	-1.339112e-01		1.893431e+00	-1.015421e+00	-7.086278e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.447571e+00	6.255987e-02	-9.110057e-02		7.660217e-01	3.310525e-02	-4.820834e-02
+	Center of Mass:	1.451069e+00	6.329011e-02	-9.475715e-02		7.678724e-01	3.349169e-02	-5.014332e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.447571e+00	6.256004e-02	-9.110021e-02		7.660216e-01	3.310534e-02	-4.820815e-02
+	Center of Core:	1.451069e+00	6.329036e-02	-9.475718e-02		7.678725e-01	3.349182e-02	-5.014334e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.288615e+00	-3.506527e+01
-	Energy of MO:	1	occ	-8.694831e-01	-2.366003e+01
-	Energy of MO:	2	occ	-5.574731e-01	-1.516974e+01
-	Energy of MO:	3	occ	-5.568874e-01	-1.515380e+01
-	Energy of MO:	4	occ	-5.074983e-01	-1.380984e+01
-	Energy of MO:	5	occ	-4.363492e-01	-1.187376e+01
-	Energy of MO:	6	occ	-4.359350e-01	-1.186249e+01
-	Energy of MO:	7	unocc	1.364889e-01	3.714082e+00
-	Energy of MO:	8	unocc	1.574139e-01	4.283485e+00
-	Energy of MO:	9	unocc	1.637198e-01	4.455077e+00
-	Energy of MO:	10	unocc	1.639711e-01	4.461916e+00
-	Energy of MO:	11	unocc	1.845922e-01	5.023050e+00
-	Energy of MO:	12	unocc	1.933555e-01	5.261512e+00
-	Energy of MO:	13	unocc	1.935599e-01	5.267076e+00
+	Energy of MO:	0	occ	-1.288808e+00	-3.507054e+01
+	Energy of MO:	1	occ	-8.691054e-01	-2.364975e+01
+	Energy of MO:	2	occ	-5.575237e-01	-1.517111e+01
+	Energy of MO:	3	occ	-5.571049e-01	-1.515972e+01
+	Energy of MO:	4	occ	-5.075011e-01	-1.380992e+01
+	Energy of MO:	5	occ	-4.362409e-01	-1.187081e+01
+	Energy of MO:	6	occ	-4.359060e-01	-1.186170e+01
+	Energy of MO:	7	unocc	1.365900e-01	3.716832e+00
+	Energy of MO:	8	unocc	1.573313e-01	4.281237e+00
+	Energy of MO:	9	unocc	1.637004e-01	4.454549e+00
+	Energy of MO:	10	unocc	1.639150e-01	4.460391e+00
+	Energy of MO:	11	unocc	1.845758e-01	5.022603e+00
+	Energy of MO:	12	unocc	1.933400e-01	5.261090e+00
+	Energy of MO:	13	unocc	1.935517e-01	5.266851e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230263e+01	-3.347744e+02
+	Electronic energy(SCF):	-1.230265e+01	-3.347748e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.177210e+01	5.924538e+02
+	Core repulsion energy:	2.177412e+01	5.925088e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-1.521360e-04	3.599139e-03	1.192580e-02	1.245799e-02		-3.866912e-04	9.148101e-03	3.031236e-02	3.166507e-02
+	Total Dipole moment(SCF):	8.051873e-03	1.020523e-02	2.701875e-04	1.300202e-02		2.046582e-02	2.593912e-02	6.867484e-04	3.304784e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-5.808693e-03	1.297775e-02	3.157290e-02	3.462673e-02		-1.476423e-02	3.298617e-02	8.025031e-02	8.801240e-02
+	Electronic Dipole moment(SCF):	2.269019e-02	2.382140e-02	-1.301491e-03	3.292412e-02		5.767272e-02	6.054798e-02	-3.308061e-03	8.368479e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		5.656557e-03	-9.378614e-03	-1.964710e-02	2.249363e-02		1.437754e-02	-2.383806e-02	-4.993795e-02	5.717312e-02
+	Core Dipole moment:		-1.463832e-02	-1.361617e-02	1.571679e-03	2.005369e-02		-3.720690e-02	-3.460886e-02	3.994810e-03	5.097141e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-2.555367e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.560800e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.561930e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.461784e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.576063e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.468982e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.536297e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.556610e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-2.566814e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.552716e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.533192e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.503209e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.510043e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.581014e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.563133e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.504705e-02
 
 
-actual energy change          = -8.505901e-06
-expected energy change        = -6.215560e-06
-actual/expected energy change = 1.368485
+actual energy change          = -7.530710e-06
+expected energy change        = -5.539595e-06
+actual/expected energy change = 1.359433
 
 	====== Optimization Logs ======
-	Energy difference:  -8.505901e-06 [a.u.]
-	Max gradient:  1.098291e-03 [a.u.]
-	Rms gradient:  3.930319e-04 [a.u.]
+	Energy difference:  -7.530710e-06 [a.u.]
+	Max gradient:  1.492171e-03 [a.u.]
+	Rms gradient:  6.115840e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 17
 
-Eigenvalues of the raw Hessian:
-4.500760e-02,	1.067468e-01,	1.911457e-01,	2.925871e-01,	6.443943e-01,	1.033578e+00
-1.204651e+00,	1.260718e+00,	1.414974e+00,	1.463081e+00,	1.509318e+00,	1.571485e+00
-1.684473e+00,	1.764320e+00,	1.850350e+00,	2.211066e+00,	2.323924e+00,	2.585894e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-4.501435e-02,	1.068481e-01,	1.915177e-01,	2.929720e-01,	6.456257e-01,	1.033582e+00
-1.205118e+00,	1.260918e+00,	1.415318e+00,	1.463358e+00,	1.509379e+00,	1.572074e+00
-1.684701e+00,	1.764473e+00,	1.850443e+00,	2.211447e+00,	2.323996e+00,	2.587322e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000009
-2nd lowest eigenvalue of the augmented Hessian = 0.045017
-3rd lowest eigenvalue of the augmented Hessian = 0.106848
-Calculated RFO step size                       = 0.008429
+Lowest eigenvalue of the augmented Hessian     = -0.000005
+2nd lowest eigenvalue of the augmented Hessian = 0.053108
+3rd lowest eigenvalue of the augmented Hessian = 0.127049
+Calculated RFO step size                       = 0.004389
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.086999)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.278424)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.425649)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.908500)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.091274e-02	1.025273e-01	-8.757977e-02		1.106655e-02	5.425511e-02	-4.634522e-02
-	Atom coordinates:	1	C	2.874366e+00	2.255819e-02	-9.301770e-02		1.521049e+00	1.193728e-02	-4.922284e-02
-	Atom coordinates:	2	H	-7.081752e-01	2.037009e+00	-9.746002e-02		-3.747502e-01	1.077939e+00	-5.157362e-02
-	Atom coordinates:	3	H	-7.618476e-01	-8.370525e-01	-1.757629e+00		-4.031524e-01	-4.429491e-01	-9.300970e-01
-	Atom coordinates:	4	H	-7.650367e-01	-8.430914e-01	1.575636e+00		-4.048400e-01	-4.461447e-01	8.337907e-01
-	Atom coordinates:	5	H	3.661612e+00	9.963274e-01	-1.741984e+00		1.937642e+00	5.272338e-01	-9.218181e-01
-	Atom coordinates:	6	H	3.682542e+00	9.326090e-01	1.580076e+00		1.948717e+00	4.935154e-01	8.361400e-01
-	Atom coordinates:	7	H	3.583994e+00	-1.923338e+00	-1.339323e-01		1.896568e+00	-1.017787e+00	-7.087393e-02
+	Atom coordinates:	0	C	2.512132e-02	1.013624e-01	-9.222006e-02		1.329363e-02	5.363869e-02	-4.880075e-02
+	Atom coordinates:	1	C	2.877699e+00	2.643308e-02	-9.699636e-02		1.522812e+00	1.398779e-02	-5.132826e-02
+	Atom coordinates:	2	H	-7.045647e-01	2.037676e+00	-9.345866e-02		-3.728396e-01	1.078292e+00	-4.945619e-02
+	Atom coordinates:	3	H	-7.680643e-01	-8.432953e-01	-1.753561e+00		-4.064421e-01	-4.462526e-01	-9.279444e-01
+	Atom coordinates:	4	H	-7.612070e-01	-8.412351e-01	1.573911e+00		-4.028134e-01	-4.451624e-01	8.328780e-01
+	Atom coordinates:	5	H	3.667046e+00	9.954086e-01	-1.746600e+00		1.940517e+00	5.267475e-01	-9.242608e-01
+	Atom coordinates:	6	H	3.671828e+00	9.295829e-01	1.586637e+00		1.943048e+00	4.919141e-01	8.396124e-01
+	Atom coordinates:	7	H	3.580510e+00	-1.918383e+00	-1.336037e-01		1.894724e+00	-1.015165e+00	-7.070001e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.447882e+00	6.211393e-02	-9.142170e-02		7.661864e-01	3.286927e-02	-4.837828e-02
+	Center of Mass:	1.450642e+00	6.310557e-02	-9.457552e-02		7.676466e-01	3.339403e-02	-5.004721e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.447882e+00	6.211405e-02	-9.142138e-02		7.661864e-01	3.286934e-02	-4.837811e-02
+	Center of Core:	1.450642e+00	6.310580e-02	-9.457553e-02		7.676467e-01	3.339415e-02	-5.004721e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.288564e+00	-3.506390e+01
-	Energy of MO:	1	occ	-8.694459e-01	-2.365902e+01
-	Energy of MO:	2	occ	-5.575123e-01	-1.517080e+01
-	Energy of MO:	3	occ	-5.568426e-01	-1.515258e+01
-	Energy of MO:	4	occ	-5.074431e-01	-1.380834e+01
-	Energy of MO:	5	occ	-4.364149e-01	-1.187555e+01
-	Energy of MO:	6	occ	-4.359034e-01	-1.186163e+01
-	Energy of MO:	7	unocc	1.364909e-01	3.714135e+00
-	Energy of MO:	8	unocc	1.573934e-01	4.282927e+00
-	Energy of MO:	9	unocc	1.637256e-01	4.455237e+00
-	Energy of MO:	10	unocc	1.639822e-01	4.462219e+00
-	Energy of MO:	11	unocc	1.845651e-01	5.022313e+00
-	Energy of MO:	12	unocc	1.933154e-01	5.260421e+00
-	Energy of MO:	13	unocc	1.935841e-01	5.267733e+00
+	Energy of MO:	0	occ	-1.288949e+00	-3.507435e+01
+	Energy of MO:	1	occ	-8.692860e-01	-2.365466e+01
+	Energy of MO:	2	occ	-5.574998e-01	-1.517046e+01
+	Energy of MO:	3	occ	-5.572225e-01	-1.516292e+01
+	Energy of MO:	4	occ	-5.074411e-01	-1.380829e+01
+	Energy of MO:	5	occ	-4.362582e-01	-1.187128e+01
+	Energy of MO:	6	occ	-4.360813e-01	-1.186647e+01
+	Energy of MO:	7	unocc	1.365980e-01	3.717050e+00
+	Energy of MO:	8	unocc	1.573843e-01	4.282679e+00
+	Energy of MO:	9	unocc	1.638556e-01	4.458775e+00
+	Energy of MO:	10	unocc	1.639296e-01	4.460788e+00
+	Energy of MO:	11	unocc	1.845579e-01	5.022117e+00
+	Energy of MO:	12	unocc	1.934579e-01	5.264300e+00
+	Energy of MO:	13	unocc	1.935260e-01	5.266153e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230264e+01	-3.347745e+02
+	Electronic energy(SCF):	-1.230265e+01	-3.347749e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.177145e+01	5.924361e+02
+	Core repulsion energy:	2.177630e+01	5.925681e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	4.011776e-03	6.456064e-04	8.877658e-03	9.763399e-03		1.019692e-02	1.640968e-03	2.256476e-02	2.481609e-02
+	Total Dipole moment(SCF):	7.032116e-03	9.083596e-03	-5.301577e-04	1.149971e-02		1.787386e-02	2.308820e-02	-1.347527e-03	2.922937e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	1.617295e-04	7.436486e-03	2.666124e-02	2.767940e-02		4.110754e-04	1.890167e-02	6.776612e-02	7.035403e-02
+	Electronic Dipole moment(SCF):	1.919458e-02	2.162888e-02	-1.047847e-03	2.893680e-02		4.878777e-02	5.497513e-02	-2.663362e-03	7.355002e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		3.850047e-03	-6.790879e-03	-1.778358e-02	1.942150e-02		9.785845e-03	-1.726070e-02	-4.520137e-02	4.936454e-02
+	Core Dipole moment:		-1.216247e-02	-1.254528e-02	5.176894e-04	1.748078e-02		-3.091391e-02	-3.188693e-02	1.315836e-03	4.443172e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-2.556650e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.560128e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.556257e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.466002e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.569991e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.479201e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.530492e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.565834e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-2.565679e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.553929e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.544440e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.503848e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.507083e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.570201e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.557584e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.512923e-02
 
 
-actual energy change          = -6.789761e-06
-expected energy change        = -4.290151e-06
-actual/expected energy change = 1.582639
+actual energy change          = -3.787573e-06
+expected energy change        = -2.735313e-06
+actual/expected energy change = 1.384695
 
 	====== Optimization Logs ======
-	Energy difference:  -6.789761e-06 [a.u.]
-	Max gradient:  7.861872e-04 [a.u.]
-	Rms gradient:  4.184434e-04 [a.u.]
+	Energy difference:  -3.787573e-06 [a.u.]
+	Max gradient:  1.182930e-03 [a.u.]
+	Rms gradient:  3.801576e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 18
 
-Eigenvalues of the raw Hessian:
-3.993886e-02,	9.913079e-02,	1.557108e-01,	1.977067e-01,	6.297092e-01,	1.033541e+00
-1.204959e+00,	1.260903e+00,	1.410973e+00,	1.464422e+00,	1.501365e+00,	1.571431e+00
-1.672779e+00,	1.764353e+00,	1.851994e+00,	2.181504e+00,	2.307021e+00,	2.539869e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-3.994433e-02,	9.925230e-02,	1.557915e-01,	1.980212e-01,	6.302416e-01,	1.033550e+00
-1.205304e+00,	1.260999e+00,	1.411207e+00,	1.464445e+00,	1.501369e+00,	1.571788e+00
-1.672885e+00,	1.764604e+00,	1.852094e+00,	2.181733e+00,	2.307031e+00,	2.540399e+00
-1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000015
-2nd lowest eigenvalue of the augmented Hessian = 0.039950
-3rd lowest eigenvalue of the augmented Hessian = 0.099254
-Calculated RFO step size                       = 0.013929
+Lowest eigenvalue of the augmented Hessian     = -0.000003
+2nd lowest eigenvalue of the augmented Hessian = 0.053532
+3rd lowest eigenvalue of the augmented Hessian = 0.120283
+Calculated RFO step size                       = 0.003518
 Trust radius is 0.300000
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000004
-2nd lowest eigenvalue of the augmented Hessian = 0.039947
-3rd lowest eigenvalue of the augmented Hessian = 0.099252
-Calculated RFO step size                       = 0.008853
+				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Atom coordinates:	0	C	2.379871e-02	1.014001e-01	-9.220336e-02		1.259373e-02	5.365860e-02	-4.879192e-02
+	Atom coordinates:	1	C	2.876777e+00	2.597251e-02	-9.669762e-02		1.522325e+00	1.374406e-02	-5.117017e-02
+	Atom coordinates:	2	H	-7.028474e-01	2.038274e+00	-9.310658e-02		-3.719308e-01	1.078608e+00	-4.926988e-02
+	Atom coordinates:	3	H	-7.674367e-01	-8.432735e-01	-1.753277e+00		-4.061100e-01	-4.462411e-01	-9.277943e-01
+	Atom coordinates:	4	H	-7.612976e-01	-8.414138e-01	1.573817e+00		-4.028613e-01	-4.452570e-01	8.328282e-01
+	Atom coordinates:	5	H	3.666664e+00	9.953590e-01	-1.746322e+00		1.940315e+00	5.267213e-01	-9.241135e-01
+	Atom coordinates:	6	H	3.670604e+00	9.296359e-01	1.585520e+00		1.942400e+00	4.919421e-01	8.390211e-01
+	Atom coordinates:	7	H	3.582105e+00	-1.918405e+00	-1.336214e-01		1.895568e+00	-1.015176e+00	-7.070940e-02
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Mass:	1.449821e+00	6.295081e-02	-9.446009e-02		7.672122e-01	3.331213e-02	-4.998613e-02
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Core:	1.449821e+00	6.295102e-02	-9.446009e-02		7.672122e-01	3.331224e-02	-4.998613e-02
+
+			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
+	Energy of MO:	0	occ	-1.289023e+00	-3.507639e+01
+	Energy of MO:	1	occ	-8.693445e-01	-2.365626e+01
+	Energy of MO:	2	occ	-5.574976e-01	-1.517040e+01
+	Energy of MO:	3	occ	-5.573083e-01	-1.516525e+01
+	Energy of MO:	4	occ	-5.073630e-01	-1.380616e+01
+	Energy of MO:	5	occ	-4.362798e-01	-1.187187e+01
+	Energy of MO:	6	occ	-4.361896e-01	-1.186942e+01
+	Energy of MO:	7	unocc	1.366099e-01	3.717374e+00
+	Energy of MO:	8	unocc	1.573974e-01	4.283035e+00
+	Energy of MO:	9	unocc	1.639165e-01	4.460432e+00
+	Energy of MO:	10	unocc	1.639839e-01	4.462265e+00
+	Energy of MO:	11	unocc	1.845198e-01	5.021080e+00
+	Energy of MO:	12	unocc	1.934956e-01	5.265326e+00
+	Energy of MO:	13	unocc	1.935410e-01	5.266560e+00
+
+				|   [a.u.]   |   [eV]   |
+	Electronic energy(SCF):	-1.230265e+01	-3.347750e+02
+	Note that this electronic energy includes core-repulsions.
+
+				|   [a.u.]   |   [eV]   |
+	Core repulsion energy:	2.177745e+01	5.925994e+02
+
+					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Total Dipole moment(SCF):	5.946598e-03	7.901633e-03	-9.139110e-04	9.931418e-03		1.511475e-02	2.008395e-02	-2.322931e-03	2.524315e-02
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Electronic Dipole moment(SCF):	1.334497e-02	1.954884e-02	-7.617898e-04	2.368176e-02		3.391953e-02	4.968822e-02	-1.936277e-03	6.019304e-02
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Core Dipole moment:		-7.398368e-03	-1.164721e-02	-1.521212e-04	1.379915e-02		-1.880478e-02	-2.960426e-02	-3.866536e-04	3.507395e-02
+
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-2.563769e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.556616e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.553462e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.509799e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.511353e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.560730e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.551966e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.516534e-02
+
+
+actual energy change          = -2.404840e-06
+expected energy change        = -1.674696e-06
+actual/expected energy change = 1.435986
+
+	====== Optimization Logs ======
+	Energy difference:  -2.404840e-06 [a.u.]
+	Max gradient:  6.399496e-04 [a.u.]
+	Rms gradient:  2.601363e-04 [a.u.]
+
+
+
+==========  START: BFGS step 19
+
+Lowest eigenvalue of the augmented Hessian     = -0.000003
+2nd lowest eigenvalue of the augmented Hessian = 0.052582
+3rd lowest eigenvalue of the augmented Hessian = 0.108101
+Calculated RFO step size                       = 0.003780
 Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.352073e-02	1.003588e-01	-9.106350e-02		1.244663e-02	5.310759e-02	-4.818873e-02
-	Atom coordinates:	1	C	2.876029e+00	2.370769e-02	-9.705066e-02		1.521929e+00	1.254557e-02	-5.135700e-02
-	Atom coordinates:	2	H	-6.952882e-01	2.039884e+00	-9.132432e-02		-3.679307e-01	1.079460e+00	-4.832675e-02
-	Atom coordinates:	3	H	-7.672393e-01	-8.414888e-01	-1.755199e+00		-4.060056e-01	-4.452967e-01	-9.288115e-01
-	Atom coordinates:	4	H	-7.657328e-01	-8.445425e-01	1.571829e+00		-4.052084e-01	-4.469126e-01	8.317760e-01
-	Atom coordinates:	5	H	3.659773e+00	9.982943e-01	-1.746434e+00		1.936668e+00	5.282746e-01	-9.241729e-01
-	Atom coordinates:	6	H	3.673053e+00	9.325429e-01	1.582411e+00		1.943696e+00	4.934804e-01	8.373756e-01
-	Atom coordinates:	7	H	3.584253e+00	-1.921207e+00	-1.290583e-01		1.896705e+00	-1.016659e+00	-6.829473e-02
+	Atom coordinates:	0	C	2.244579e-02	1.011644e-01	-9.215295e-02		1.187780e-02	5.353389e-02	-4.876524e-02
+	Atom coordinates:	1	C	2.875524e+00	2.551664e-02	-9.664015e-02		1.521662e+00	1.350282e-02	-5.113976e-02
+	Atom coordinates:	2	H	-7.008577e-01	2.039223e+00	-9.283457e-02		-3.708779e-01	1.079110e+00	-4.912594e-02
+	Atom coordinates:	3	H	-7.669990e-01	-8.434263e-01	-1.753457e+00		-4.058784e-01	-4.463220e-01	-9.278896e-01
+	Atom coordinates:	4	H	-7.612775e-01	-8.416350e-01	1.573976e+00		-4.028507e-01	-4.453741e-01	8.329122e-01
+	Atom coordinates:	5	H	3.666051e+00	9.952725e-01	-1.745741e+00		1.939991e+00	5.266755e-01	-9.238066e-01
+	Atom coordinates:	6	H	3.669672e+00	9.300792e-01	1.584757e+00		1.941907e+00	4.921767e-01	8.386171e-01
+	Atom coordinates:	7	H	3.583810e+00	-1.918645e+00	-1.337967e-01		1.896470e+00	-1.015303e+00	-7.080215e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.449445e+00	6.174106e-02	-9.417218e-02		7.670134e-01	3.267196e-02	-4.983377e-02
+	Center of Mass:	1.448867e+00	6.269776e-02	-9.442062e-02		7.667075e-01	3.317823e-02	-4.996524e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.449445e+00	6.174114e-02	-9.417215e-02		7.670135e-01	3.267200e-02	-4.983375e-02
+	Center of Core:	1.448867e+00	6.269795e-02	-9.442061e-02		7.667075e-01	3.317833e-02	-4.996524e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.288989e+00	-3.507547e+01
-	Energy of MO:	1	occ	-8.690418e-01	-2.364802e+01
-	Energy of MO:	2	occ	-5.577865e-01	-1.517827e+01
-	Energy of MO:	3	occ	-5.571201e-01	-1.516013e+01
-	Energy of MO:	4	occ	-5.072817e-01	-1.380395e+01
-	Energy of MO:	5	occ	-4.364419e-01	-1.187628e+01
-	Energy of MO:	6	occ	-4.359414e-01	-1.186266e+01
-	Energy of MO:	7	unocc	1.366513e-01	3.718502e+00
-	Energy of MO:	8	unocc	1.573033e-01	4.280474e+00
-	Energy of MO:	9	unocc	1.637965e-01	4.457164e+00
-	Energy of MO:	10	unocc	1.640462e-01	4.463960e+00
-	Energy of MO:	11	unocc	1.844493e-01	5.019161e+00
-	Energy of MO:	12	unocc	1.933600e-01	5.261635e+00
-	Energy of MO:	13	unocc	1.936267e-01	5.268892e+00
+	Energy of MO:	0	occ	-1.289055e+00	-3.507726e+01
+	Energy of MO:	1	occ	-8.693112e-01	-2.365535e+01
+	Energy of MO:	2	occ	-5.575111e-01	-1.517077e+01
+	Energy of MO:	3	occ	-5.573575e-01	-1.516659e+01
+	Energy of MO:	4	occ	-5.073095e-01	-1.380471e+01
+	Energy of MO:	5	occ	-4.362862e-01	-1.187205e+01
+	Energy of MO:	6	occ	-4.362286e-01	-1.187048e+01
+	Energy of MO:	7	unocc	1.366243e-01	3.717766e+00
+	Energy of MO:	8	unocc	1.573855e-01	4.282712e+00
+	Energy of MO:	9	unocc	1.639192e-01	4.460503e+00
+	Energy of MO:	10	unocc	1.640254e-01	4.463393e+00
+	Energy of MO:	11	unocc	1.844875e-01	5.020199e+00
+	Energy of MO:	12	unocc	1.934899e-01	5.265170e+00
+	Energy of MO:	13	unocc	1.935628e-01	5.267153e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-1.230266e+01	-3.347750e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.177665e+01	5.925776e+02
+	Core repulsion energy:	2.177788e+01	5.926111e+02
+
+					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Total Dipole moment(SCF):	4.256098e-03	6.464190e-03	-8.293519e-04	7.783826e-03		1.081792e-02	1.643034e-02	-2.108003e-03	1.978452e-02
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Electronic Dipole moment(SCF):	6.120076e-03	1.664301e-02	-4.481681e-04	1.773827e-02		1.555569e-02	4.230233e-02	-1.139130e-03	4.508618e-02
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Core Dipole moment:		-1.863978e-03	-1.017882e-02	-3.811839e-04	1.035510e-02		-4.737761e-03	-2.587199e-02	-9.688729e-04	2.632005e-02
+
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-2.561556e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.559767e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.560528e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.517773e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.519272e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.551076e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.544927e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.519650e-02
+
+
+actual energy change          = -1.972901e-06
+expected energy change        = -1.382808e-06
+actual/expected energy change = 1.426735
+
+	====== Optimization Logs ======
+	Energy difference:  -1.972901e-06 [a.u.]
+	Max gradient:  5.021635e-04 [a.u.]
+	Rms gradient:  2.523347e-04 [a.u.]
+
+
+
+==========  START: BFGS step 20
+
+Lowest eigenvalue of the augmented Hessian     = -0.000002
+2nd lowest eigenvalue of the augmented Hessian = 0.049844
+3rd lowest eigenvalue of the augmented Hessian = 0.095473
+Calculated RFO step size                       = 0.003705
+Trust radius is 0.300000
+				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Atom coordinates:	0	C	2.154564e-02	1.007266e-01	-9.209592e-02		1.140146e-02	5.330224e-02	-4.873506e-02
+	Atom coordinates:	1	C	2.874413e+00	2.495950e-02	-9.676398e-02		1.521074e+00	1.320800e-02	-5.120529e-02
+	Atom coordinates:	2	H	-6.988964e-01	2.040303e+00	-9.269939e-02		-3.698400e-01	1.079682e+00	-4.905440e-02
+	Atom coordinates:	3	H	-7.670260e-01	-8.435964e-01	-1.754058e+00		-4.058927e-01	-4.464120e-01	-9.282076e-01
+	Atom coordinates:	4	H	-7.613666e-01	-8.418573e-01	1.574382e+00		-4.028978e-01	-4.454917e-01	8.331273e-01
+	Atom coordinates:	5	H	3.665144e+00	9.951318e-01	-1.745033e+00		1.939511e+00	5.266010e-01	-9.234319e-01
+	Atom coordinates:	6	H	3.668988e+00	9.307166e-01	1.584391e+00		1.941545e+00	4.925140e-01	8.384238e-01
+	Atom coordinates:	7	H	3.585565e+00	-1.918835e+00	-1.340133e-01		1.897399e+00	-1.015404e+00	-7.091677e-02
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Mass:	1.448131e+00	6.233371e-02	-9.444506e-02		7.663181e-01	3.298558e-02	-4.997817e-02
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Core:	1.448131e+00	6.233386e-02	-9.444506e-02		7.663181e-01	3.298566e-02	-4.997817e-02
+
+			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
+	Energy of MO:	0	occ	-1.289050e+00	-3.507713e+01
+	Energy of MO:	1	occ	-8.692141e-01	-2.365271e+01
+	Energy of MO:	2	occ	-5.575229e-01	-1.517109e+01
+	Energy of MO:	3	occ	-5.573770e-01	-1.516712e+01
+	Energy of MO:	4	occ	-5.072966e-01	-1.380435e+01
+	Energy of MO:	5	occ	-4.362630e-01	-1.187142e+01
+	Energy of MO:	6	occ	-4.362130e-01	-1.187005e+01
+	Energy of MO:	7	unocc	1.366380e-01	3.718140e+00
+	Energy of MO:	8	unocc	1.573580e-01	4.281963e+00
+	Energy of MO:	9	unocc	1.638992e-01	4.459960e+00
+	Energy of MO:	10	unocc	1.640181e-01	4.463196e+00
+	Energy of MO:	11	unocc	1.844722e-01	5.019783e+00
+	Energy of MO:	12	unocc	1.934808e-01	5.264922e+00
+	Energy of MO:	13	unocc	1.935548e-01	5.266935e+00
+
+				|   [a.u.]   |   [eV]   |
+	Electronic energy(SCF):	-1.230266e+01	-3.347750e+02
+	Note that this electronic energy includes core-repulsions.
+
+				|   [a.u.]   |   [eV]   |
+	Core repulsion energy:	2.177769e+01	5.926059e+02
+
+					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Total Dipole moment(SCF):	1.835129e-03	4.939653e-03	-3.645354e-04	5.282116e-03		4.664433e-03	1.255535e-02	-9.265567e-04	1.342580e-02
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Electronic Dipole moment(SCF):	-5.708953e-04	1.300593e-02	-1.251974e-04	1.301905e-02		-1.451071e-03	3.305778e-02	-3.182201e-04	3.309114e-02
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Core Dipole moment:		2.406024e-03	-8.066275e-03	-2.393380e-04	8.420869e-03		6.115504e-03	-2.050243e-02	-6.083366e-04	2.140372e-02
+
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-2.559856e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.562243e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.563819e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.525046e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.527839e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.542627e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.537941e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.523719e-02
+
+
+actual energy change          = -1.505963e-06
+expected energy change        = -1.069920e-06
+actual/expected energy change = 1.407547
+
+	====== Optimization Logs ======
+	Energy difference:  -1.505963e-06 [a.u.]
+	Max gradient:  5.193235e-04 [a.u.]
+	Rms gradient:  2.500994e-04 [a.u.]
+
+
+
+==========  START: BFGS step 21
+
+Lowest eigenvalue of the augmented Hessian     = -0.000001
+2nd lowest eigenvalue of the augmented Hessian = 0.045903
+3rd lowest eigenvalue of the augmented Hessian = 0.090581
+Calculated RFO step size                       = 0.003058
+Trust radius is 0.300000
+				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Atom coordinates:	0	C	2.128625e-02	1.002392e-01	-9.204284e-02		1.126420e-02	5.304429e-02	-4.870697e-02
+	Atom coordinates:	1	C	2.873840e+00	2.437227e-02	-9.691780e-02		1.520771e+00	1.289725e-02	-5.128669e-02
+	Atom coordinates:	2	H	-6.972741e-01	2.041137e+00	-9.267759e-02		-3.689816e-01	1.080123e+00	-4.904287e-02
+	Atom coordinates:	3	H	-7.674564e-01	-8.436874e-01	-1.754857e+00		-4.061204e-01	-4.464601e-01	-9.286301e-01
+	Atom coordinates:	4	H	-7.616310e-01	-8.420344e-01	1.574932e+00		-4.030378e-01	-4.455854e-01	8.334183e-01
+	Atom coordinates:	5	H	3.664185e+00	9.950136e-01	-1.744479e+00		1.939003e+00	5.265385e-01	-9.231386e-01
+	Atom coordinates:	6	H	3.668479e+00	9.313221e-01	1.584330e+00		1.941275e+00	4.928344e-01	8.383911e-01
+	Atom coordinates:	7	H	3.586939e+00	-1.918813e+00	-1.341784e-01		1.898126e+00	-1.015392e+00	-7.100414e-02
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Mass:	1.447827e+00	6.194047e-02	-9.448193e-02		7.661569e-01	3.277748e-02	-4.999768e-02
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Core:	1.447827e+00	6.194057e-02	-9.448193e-02		7.661569e-01	3.277754e-02	-4.999768e-02
+
+			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
+	Energy of MO:	0	occ	-1.289026e+00	-3.507646e+01
+	Energy of MO:	1	occ	-8.691048e-01	-2.364974e+01
+	Energy of MO:	2	occ	-5.575278e-01	-1.517122e+01
+	Energy of MO:	3	occ	-5.573802e-01	-1.516721e+01
+	Energy of MO:	4	occ	-5.073049e-01	-1.380458e+01
+	Energy of MO:	5	occ	-4.362323e-01	-1.187058e+01
+	Energy of MO:	6	occ	-4.361719e-01	-1.186894e+01
+	Energy of MO:	7	unocc	1.366484e-01	3.718423e+00
+	Energy of MO:	8	unocc	1.573277e-01	4.281138e+00
+	Energy of MO:	9	unocc	1.638718e-01	4.459214e+00
+	Energy of MO:	10	unocc	1.639890e-01	4.462404e+00
+	Energy of MO:	11	unocc	1.844678e-01	5.019665e+00
+	Energy of MO:	12	unocc	1.934671e-01	5.264550e+00
+	Energy of MO:	13	unocc	1.935376e-01	5.266469e+00
+
+				|   [a.u.]   |   [eV]   |
+	Electronic energy(SCF):	-1.230266e+01	-3.347751e+02
+	Note that this electronic energy includes core-repulsions.
+
+				|   [a.u.]   |   [eV]   |
+	Core repulsion energy:	2.177720e+01	5.925926e+02
+
+					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Total Dipole moment(SCF):	-7.489549e-04	3.613184e-03	1.677279e-04	3.693801e-03		-1.903654e-03	9.183800e-03	4.263218e-04	9.388708e-03
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Electronic Dipole moment(SCF):	-4.922289e-03	9.397496e-03	1.931563e-04	1.061033e-02		-1.251121e-02	2.388606e-02	4.909545e-04	2.696878e-02
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Core Dipole moment:		4.173334e-03	-5.784312e-03	-2.542847e-05	7.132715e-03		1.060756e-02	-1.470226e-02	-6.463274e-05	1.812956e-02
+
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-2.559235e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.563406e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.562987e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.529885e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.534469e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.537003e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.533309e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.528759e-02
+
+
+actual energy change          = -1.011309e-06
+expected energy change        = -7.265314e-07
+actual/expected energy change = 1.391968
+
+	====== Optimization Logs ======
+	Energy difference:  -1.011309e-06 [a.u.]
+	Max gradient:  4.522678e-04 [a.u.]
+	Rms gradient:  2.104516e-04 [a.u.]
+
+
+
+==========  START: BFGS step 22
+
+Lowest eigenvalue of the augmented Hessian     = -0.000001
+2nd lowest eigenvalue of the augmented Hessian = 0.043287
+3rd lowest eigenvalue of the augmented Hessian = 0.089778
+Calculated RFO step size                       = 0.002218
+Trust radius is 0.300000
+				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Atom coordinates:	0	C	2.145598e-02	9.983079e-02	-9.199526e-02		1.135402e-02	5.282818e-02	-4.868180e-02
+	Atom coordinates:	1	C	2.873812e+00	2.387955e-02	-9.697962e-02		1.520756e+00	1.263651e-02	-5.131940e-02
+	Atom coordinates:	2	H	-6.960429e-01	2.041507e+00	-9.268222e-02		-3.683300e-01	1.080319e+00	-4.904532e-02
+	Atom coordinates:	3	H	-7.679994e-01	-8.436857e-01	-1.755560e+00		-4.064078e-01	-4.464593e-01	-9.290023e-01
+	Atom coordinates:	4	H	-7.619906e-01	-8.421401e-01	1.575439e+00		-4.032281e-01	-4.456414e-01	8.336865e-01
+	Atom coordinates:	5	H	3.663427e+00	9.949985e-01	-1.744246e+00		1.938602e+00	5.265305e-01	-9.230152e-01
+	Atom coordinates:	6	H	3.668032e+00	9.317892e-01	1.584399e+00		1.941039e+00	4.930816e-01	8.384277e-01
+	Atom coordinates:	7	H	3.587674e+00	-1.918630e+00	-1.342654e-01		1.898515e+00	-1.015295e+00	-7.105018e-02
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Mass:	1.447879e+00	6.161074e-02	-9.448714e-02		7.661844e-01	3.260300e-02	-5.000044e-02
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Core:	1.447879e+00	6.161081e-02	-9.448714e-02		7.661843e-01	3.260303e-02	-5.000044e-02
+
+			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
+	Energy of MO:	0	occ	-1.289004e+00	-3.507588e+01
+	Energy of MO:	1	occ	-8.690247e-01	-2.364755e+01
+	Energy of MO:	2	occ	-5.575282e-01	-1.517124e+01
+	Energy of MO:	3	occ	-5.573855e-01	-1.516735e+01
+	Energy of MO:	4	occ	-5.073050e-01	-1.380458e+01
+	Energy of MO:	5	occ	-4.362141e-01	-1.187008e+01
+	Energy of MO:	6	occ	-4.361427e-01	-1.186814e+01
+	Energy of MO:	7	unocc	1.366558e-01	3.718622e+00
+	Energy of MO:	8	unocc	1.573044e-01	4.280505e+00
+	Energy of MO:	9	unocc	1.638606e-01	4.458909e+00
+	Energy of MO:	10	unocc	1.639624e-01	4.461679e+00
+	Energy of MO:	11	unocc	1.844616e-01	5.019495e+00
+	Energy of MO:	12	unocc	1.934591e-01	5.264333e+00
+	Energy of MO:	13	unocc	1.935232e-01	5.266075e+00
+
+				|   [a.u.]   |   [eV]   |
+	Electronic energy(SCF):	-1.230266e+01	-3.347751e+02
+	Note that this electronic energy includes core-repulsions.
+
+				|   [a.u.]   |   [eV]   |
+	Core repulsion energy:	2.177680e+01	5.925818e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	6.628718e-03	1.757731e-03	4.440654e-04	6.872170e-03		1.684852e-02	4.467707e-03	1.128702e-03	1.746732e-02
+	Total Dipole moment(SCF):	-2.651906e-03	2.621216e-03	4.917017e-04	3.761004e-03		-6.740473e-03	6.662468e-03	1.249781e-03	9.559520e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	1.184752e-02	6.384890e-03	2.266901e-03	1.364805e-02		3.011339e-02	1.622877e-02	5.761888e-03	3.468989e-02
+	Electronic Dipole moment(SCF):	-6.524353e-03	6.492138e-03	4.868938e-04	9.216946e-03		-1.658325e-02	1.650137e-02	1.237561e-03	2.342715e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-5.218798e-03	-4.627159e-03	-1.822835e-03	7.208965e-03		-1.326486e-02	-1.176107e-02	-4.633186e-03	1.832337e-02
+	Core Dipole moment:		3.872447e-03	-3.870921e-03	4.807934e-06	5.475391e-03		9.842782e-03	-9.838903e-03	1.222055e-05	1.391706e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-2.564191e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.558975e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.554329e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.507691e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.531272e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.559770e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.523342e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.555260e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-2.559568e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.563516e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.559701e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.532461e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.538400e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.534420e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.531963e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.533895e-02
 
 
-actual energy change          = -1.746680e-05
-expected energy change        = -1.925254e-06
-actual/expected energy change = 1.154287
+actual energy change          = -6.340443e-07
+expected energy change        = -4.515827e-07
+actual/expected energy change = 1.404049
 
 	====== Optimization Logs ======
-	Energy difference:  -1.746680e-05 [a.u.]
-	Max gradient:  4.204918e-04 [a.u.]
-	Rms gradient:  1.911937e-04 [a.u.]
+	Energy difference:  -6.340443e-07 [a.u.]
+	Max gradient:  3.002763e-04 [a.u.]
+	Rms gradient:  1.551025e-04 [a.u.]
 
 
 		Geometry otimization met convergence criterion(^^b
@@ -1890,14 +1824,14 @@ actual/expected energy change = 1.154287
 
 **********  DONE: Geometry optimization  **********
 	Summary for memory usage:
-		Max Heap: 0.307184[MB].
+		Max Heap: 0.305000[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 12.62[s].  <<<<<
+     >>>>>  CPU time: 11.87[s].  <<<<<
      >>>>>  Elapsed time: 2[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 2.59903[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 2.04264[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/ch4_pm3_opt_bfgs.dat
+++ b/test/ch4_pm3_opt_bfgs.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2012/12/5(Wed.) 2:14:26  <<<<<
+     >>>>>  Welcome to the MolDS world at 2012/12/5(Wed.) 17:45:59  <<<<<
 
 
 **********  START: Parse input  **********
@@ -56,23 +56,23 @@ h | -0.66 | -0.67 | 0.68 | h | -0.69 | 0.70 | -0.71 | h | 0.72 |
 
 **********  START: Geometry optimization  **********
 **********  START: PM3/PDDG-SCF  **********
-SCF iter=0: RMS density=4.000000000000000
+SCF iter=0: RMS density=4.000000000000001
 SCF iter=1: RMS density=1.443193608401312
 SCF iter=2: RMS density=0.804378753116488
 SCF iter=3: RMS density=0.448595669320447
 SCF iter=4: RMS density=0.249793279327449
 SCF iter=5: RMS density=0.138960929276628
-SCF iter=6: RMS density=0.002285750769432
-SCF iter=7: RMS density=0.000681104732425
-SCF iter=8: RMS density=0.000228471017514
-SCF iter=9: RMS density=0.000045524678950
-SCF iter=10: RMS density=0.000009539390612
-SCF iter=11: RMS density=0.000001044195142
+SCF iter=6: RMS density=0.002285750769430
+SCF iter=7: RMS density=0.000681104732455
+SCF iter=8: RMS density=0.000228471017497
+SCF iter=9: RMS density=0.000045524678939
+SCF iter=10: RMS density=0.000009539390617
+SCF iter=11: RMS density=0.000001044195143
 SCF iter=12: RMS density=0.000000315868468
 SCF iter=13: RMS density=0.000000065306052
-SCF iter=14: RMS density=0.000000025695806
+SCF iter=14: RMS density=0.000000025695807
 SCF iter=15: RMS density=0.000000013427361
-SCF iter=16: RMS density=0.000000007099384
+SCF iter=16: RMS density=0.000000007099385
 
 
 
@@ -112,87 +112,71 @@ SCF iter=16: RMS density=0.000000007099384
 	Mulliken charge:	0	3	H	1.000000e+00	6.297593e-02
 	Mulliken charge:	0	4	H	1.000000e+00	6.114413e-02
 
-	Elapsed time(omp) for the SCF = 0.051093[s].
+	Elapsed time(omp) for the SCF = 0.036416[s].
 **********  DONE: PM3/PDDG-SCF  **********
 
 
 
 ==========  START: BFGS step 1
 
-Eigenvalues of the raw Hessian:
-1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00
-1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00
-1.000000e+00,	1.000000e+00,	1.000000e+00
-Eigenvalues of the level shifted hessian:
-1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+00
-1.000000e+00,	1.000000e+00,	1.000000e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.101547
-2nd lowest eigenvalue of the augmented Hessian = 0.029833
-3rd lowest eigenvalue of the augmented Hessian = 0.406609
-Calculated RFO step size                       = 0.602308
+Lowest eigenvalue of the augmented Hessian     = -0.093738
+2nd lowest eigenvalue of the augmented Hessian = 1.000000
+3rd lowest eigenvalue of the augmented Hessian = 1.000000
+Calculated RFO step size                       = 0.292752
 Trust radius is 0.300000
-Scaling factor is increased to 2.208463e+00.
-Recalculating RFO step...
-Lowest eigenvalue of the augmented Hessian     = -0.152760
-2nd lowest eigenvalue of the augmented Hessian = 0.016922
-3rd lowest eigenvalue of the augmented Hessian = 0.184355
-Calculated RFO step size                       = 0.255155
-Trust radius is 0.300000
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-7.679024e-02	-9.203431e-02	-7.262494e-02		-4.063564e-02	-4.870246e-02	-3.843146e-02
-	Atom coordinates:	1	H	1.276385e+00	1.288205e+00	2.060436e-02		6.754340e-01	6.816886e-01	1.090336e-02
-	Atom coordinates:	2	H	-1.229383e+00	-1.250831e+00	1.271947e+00		-6.505616e-01	-6.619111e-01	6.730853e-01
-	Atom coordinates:	3	H	-1.235498e+00	1.236007e+00	-1.317324e+00		-6.537972e-01	6.540668e-01	-6.970977e-01
-	Atom coordinates:	4	H	1.265286e+00	-1.294730e+00	-1.357692e+00		6.695604e-01	-6.851418e-01	-7.184595e-01
+	Atom coordinates:	0	C	-1.244144e-01	-1.395018e-01	-9.131331e-02		-6.583724e-02	-7.382118e-02	-4.832092e-02
+	Atom coordinates:	1	H	1.321444e+00	1.336743e+00	5.167818e-02		6.992782e-01	7.073739e-01	2.734691e-02
+	Atom coordinates:	2	H	-1.218693e+00	-1.236738e+00	1.276299e+00		-6.449043e-01	-6.544533e-01	6.753885e-01
+	Atom coordinates:	3	H	-1.297415e+00	1.286571e+00	-1.322127e+00		-6.865622e-01	6.808238e-01	-6.996394e-01
+	Atom coordinates:	4	H	1.319077e+00	-1.360458e+00	-1.369626e+00		6.980256e-01	-7.199232e-01	-7.247750e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-5.266677e-02	-7.024579e-02	-1.412325e-01		-2.787006e-02	-3.717247e-02	-7.473704e-02
+	Center of Mass:	-8.532989e-02	-1.028015e-01	-1.540500e-01		-4.515463e-02	-5.440021e-02	-8.151975e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-5.267330e-02	-7.025169e-02	-1.412140e-01		-2.787351e-02	-3.717559e-02	-7.472721e-02
+	Center of Core:	-8.534047e-02	-1.028114e-01	-1.540330e-01		-4.516023e-02	-5.440547e-02	-8.151076e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.118341e+00	-3.043186e+01
-	Energy of MO:	1	occ	-5.437896e-01	-1.479739e+01
-	Energy of MO:	2	occ	-4.899246e-01	-1.333163e+01
-	Energy of MO:	3	occ	-4.398765e-01	-1.196974e+01
-	Energy of MO:	4	unocc	1.377625e-01	3.748738e+00
-	Energy of MO:	5	unocc	1.490725e-01	4.056501e+00
-	Energy of MO:	6	unocc	1.635574e-01	4.450659e+00
-	Energy of MO:	7	unocc	2.027552e-01	5.517293e+00
+	Energy of MO:	0	occ	-1.097805e+00	-2.987303e+01
+	Energy of MO:	1	occ	-5.411252e-01	-1.472488e+01
+	Energy of MO:	2	occ	-4.875459e-01	-1.326691e+01
+	Energy of MO:	3	occ	-4.320277e-01	-1.175617e+01
+	Energy of MO:	4	unocc	1.323604e-01	3.601739e+00
+	Energy of MO:	5	unocc	1.441070e-01	3.921382e+00
+	Energy of MO:	6	unocc	1.596533e-01	4.344421e+00
+	Energy of MO:	7	unocc	1.988970e-01	5.412307e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.691985e+00	-1.820996e+02
+	Electronic energy(SCF):	-6.692821e+00	-1.821224e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.416965e+00	2.018275e+02
+	Core repulsion energy:	7.276055e+00	1.979931e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-2.114299e-01	-2.685084e-01	2.404719e-01	4.178829e-01		-5.374013e-01	-6.824805e-01	6.112187e-01	1.062153e+00
+	Total Dipole moment(SCF):	-1.488217e-01	-2.155599e-01	1.207161e-01	2.884205e-01		-3.782672e-01	-5.478988e-01	3.068299e-01	7.330919e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-4.024456e-01	-4.410354e-01	7.837242e-01	9.852402e-01		-1.022915e+00	-1.121000e+00	1.992029e+00	2.504231e+00
+	Electronic Dipole moment(SCF):	-4.583024e-01	-5.061624e-01	6.174811e-01	9.206108e-01		-1.164889e+00	-1.286537e+00	1.569481e+00	2.339960e+00
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.910157e-01	1.725270e-01	-5.432523e-01	6.011452e-01		4.855136e-01	4.385200e-01	-1.380810e+00	1.527959e+00
+	Core Dipole moment:		3.094807e-01	2.906024e-01	-4.967650e-01	6.534550e-01		7.866217e-01	7.386379e-01	-1.262651e+00	1.660917e+00
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.849662e-01
-	Mulliken charge:	0	1	H	1.000000e+00	9.291296e-02
-	Mulliken charge:	0	2	H	1.000000e+00	1.437498e-01
-	Mulliken charge:	0	3	H	1.000000e+00	7.390182e-02
-	Mulliken charge:	0	4	H	1.000000e+00	7.440163e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.864627e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.723041e-02
+	Mulliken charge:	0	2	H	1.000000e+00	1.400721e-01
+	Mulliken charge:	0	3	H	1.000000e+00	7.935012e-02
+	Mulliken charge:	0	4	H	1.000000e+00	7.981015e-02
 
 
-actual energy change          = -4.592227e-02
-expected energy change        = -4.278172e-02
-actual/expected energy change = 1.073409
+actual energy change          = -4.675828e-02
+expected energy change        = -4.686876e-02
+actual/expected energy change = 0.997643
 
 	====== Optimization Logs ======
-	Energy difference:  -4.592227e-02 [a.u.]
+	Energy difference:  -4.675828e-02 [a.u.]
 	Max gradient:  1.525784e-01 [a.u.]
 	Rms gradient:  8.267376e-02 [a.u.]
 
@@ -200,3255 +184,2926 @@ actual/expected energy change = 1.073409
 
 ==========  START: BFGS step 2
 
-Eigenvalues of the raw Hessian:
-7.304660e-14,	4.029997e-01,	5.808629e-01,	8.677897e-01,	9.006654e-01,	1.180007e+00
-1.374632e+00,	1.624752e+00,	1.853612e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-1.095691e-02,	6.068671e-01,	7.456960e-01,	1.636646e+00,	3.217437e+00,	1.193963e+00
-4.105410e+00,	3.831732e+00,	2.156782e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.021659
-2nd lowest eigenvalue of the augmented Hessian = 0.018839
-3rd lowest eigenvalue of the augmented Hessian = 0.607604
-Calculated RFO step size                       = 0.508980
-Trust radius is 0.300000
-Scaling factor is increased to 1.866261e+00.
-Recalculating RFO step...
-Lowest eigenvalue of the augmented Hessian     = -0.031544
-2nd lowest eigenvalue of the augmented Hessian = 0.012517
-3rd lowest eigenvalue of the augmented Hessian = 0.326343
-Calculated RFO step size                       = 0.257451
+Lowest eigenvalue of the augmented Hessian     = -0.007671
+2nd lowest eigenvalue of the augmented Hessian = 0.790658
+3rd lowest eigenvalue of the augmented Hessian = 1.000000
+Calculated RFO step size                       = 0.090978
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.813617)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-7.979519e-02	-1.114653e-01	-1.339841e-01		-4.222579e-02	-5.898490e-02	-7.090132e-02
-	Atom coordinates:	1	H	1.303940e+00	1.300101e+00	4.099936e-02		6.900153e-01	6.879837e-01	2.169593e-02
-	Atom coordinates:	2	H	-1.219308e+00	-1.238954e+00	1.263725e+00		-6.452299e-01	-6.556262e-01	6.687344e-01
-	Atom coordinates:	3	H	-1.137096e+00	1.107869e+00	-1.301928e+00		-6.017255e-01	5.862588e-01	-6.889505e-01
-	Atom coordinates:	4	H	1.132259e+00	-1.170934e+00	-1.323902e+00		5.991658e-01	-6.196314e-01	-7.005785e-01
+	Atom coordinates:	0	C	-1.237876e-01	-1.495760e-01	-1.267689e-01		-6.550558e-02	-7.915221e-02	-6.708323e-02
+	Atom coordinates:	1	H	1.347507e+00	1.353956e+00	5.337404e-02		7.130698e-01	7.164826e-01	2.824432e-02
+	Atom coordinates:	2	H	-1.215602e+00	-1.232836e+00	1.254124e+00		-6.432690e-01	-6.523888e-01	6.636537e-01
+	Atom coordinates:	3	H	-1.286273e+00	1.249784e+00	-1.298847e+00		-6.806666e-01	6.613571e-01	-6.873204e-01
+	Atom coordinates:	4	H	1.278157e+00	-1.334711e+00	-1.336971e+00		6.763714e-01	-7.062987e-01	-7.074944e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-5.472772e-02	-8.357259e-02	-1.833158e-01		-2.896066e-02	-4.422471e-02	-9.700657e-02
+	Center of Mass:	-8.490003e-02	-1.097109e-01	-1.783673e-01		-4.492716e-02	-5.805650e-02	-9.438792e-02
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-5.473451e-02	-8.358014e-02	-1.833025e-01		-2.896426e-02	-4.422870e-02	-9.699950e-02
+	Center of Core:	-8.491056e-02	-1.097217e-01	-1.783534e-01		-4.493273e-02	-5.806221e-02	-9.438053e-02
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.146533e+00	-3.119900e+01
-	Energy of MO:	1	occ	-5.406342e-01	-1.471152e+01
-	Energy of MO:	2	occ	-5.028381e-01	-1.368303e+01
-	Energy of MO:	3	occ	-4.526955e-01	-1.231857e+01
-	Energy of MO:	4	unocc	1.414067e-01	3.847904e+00
-	Energy of MO:	5	unocc	1.625633e-01	4.423608e+00
-	Energy of MO:	6	unocc	1.807902e-01	4.919592e+00
-	Energy of MO:	7	unocc	1.990861e-01	5.417451e+00
+	Energy of MO:	0	occ	-1.105207e+00	-3.007446e+01
+	Energy of MO:	1	occ	-5.387976e-01	-1.466155e+01
+	Energy of MO:	2	occ	-4.958497e-01	-1.349286e+01
+	Energy of MO:	3	occ	-4.339069e-01	-1.180730e+01
+	Energy of MO:	4	unocc	1.371947e-01	3.733287e+00
+	Energy of MO:	5	unocc	1.438445e-01	3.914238e+00
+	Energy of MO:	6	unocc	1.681403e-01	4.575367e+00
+	Energy of MO:	7	unocc	1.967486e-01	5.353845e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.698547e+00	-1.822782e+02
+	Electronic energy(SCF):	-6.699318e+00	-1.822992e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.618992e+00	2.073250e+02
+	Core repulsion energy:	7.331485e+00	1.995015e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-2.219384e-01	-2.473205e-01	3.661894e-01	4.944884e-01		-5.641113e-01	-6.286262e-01	9.307609e-01	1.256864e+00
+	Total Dipole moment(SCF):	-1.409492e-01	-1.883694e-01	1.475644e-01	2.777138e-01		-3.582573e-01	-4.787873e-01	3.750715e-01	7.058783e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-4.204289e-01	-4.681821e-01	7.568109e-01	9.842346e-01		-1.068624e+00	-1.190000e+00	1.923622e+00	2.501675e+00
+	Electronic Dipole moment(SCF):	-4.488709e-01	-5.040313e-01	5.561336e-01	8.745383e-01		-1.140916e+00	-1.281120e+00	1.413551e+00	2.222855e+00
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.984905e-01	2.208616e-01	-3.906214e-01	4.906765e-01		5.045127e-01	5.613743e-01	-9.928609e-01	1.247176e+00
+	Core Dipole moment:		3.079217e-01	3.156619e-01	-4.085691e-01	6.011547e-01		7.826589e-01	8.023328e-01	-1.038479e+00	1.527983e+00
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.768072e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.688623e-02
-	Mulliken charge:	0	2	H	1.000000e+00	1.401306e-01
-	Mulliken charge:	0	3	H	1.000000e+00	7.385089e-02
-	Mulliken charge:	0	4	H	1.000000e+00	7.593952e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.869606e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.460140e-02
+	Mulliken charge:	0	2	H	1.000000e+00	1.366448e-01
+	Mulliken charge:	0	3	H	1.000000e+00	8.193374e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.378074e-02
 
 
-actual energy change          = -6.562009e-03
-expected energy change        = -9.755473e-03
-actual/expected energy change = 0.672649
+actual energy change          = -6.496966e-03
+expected energy change        = -3.835559e-03
+actual/expected energy change = 1.693877
 
 	====== Optimization Logs ======
-	Energy difference:  -6.562009e-03 [a.u.]
-	Max gradient:  6.987970e-02 [a.u.]
-	Rms gradient:  3.274921e-02 [a.u.]
+	Energy difference:  -6.496966e-03 [a.u.]
+	Max gradient:  7.972787e-02 [a.u.]
+	Rms gradient:  3.030466e-02 [a.u.]
 
 
 
 ==========  START: BFGS step 3
 
-Eigenvalues of the raw Hessian:
-4.178369e-02,	4.160548e-01,	6.377765e-01,	1.046934e+00,	1.521432e+00,	2.159940e+00
-3.146637e+00,	3.840531e+00,	4.105120e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-1.568039e-01,	5.805906e-01,	1.604404e+00,	1.163333e+00,	1.863596e+00,	2.222223e+00
-5.786839e+00,	4.203906e+00,	5.363511e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.021569
-2nd lowest eigenvalue of the augmented Hessian = 0.174485
-3rd lowest eigenvalue of the augmented Hessian = 0.581012
-Calculated RFO step size                       = 0.319730
-Trust radius is 0.300000
-Scaling factor is increased to 1.172344e+00.
-Recalculating RFO step...
-Lowest eigenvalue of the augmented Hessian     = -0.024466
-2nd lowest eigenvalue of the augmented Hessian = 0.153661
-3rd lowest eigenvalue of the augmented Hessian = 0.495734
-Calculated RFO step size                       = 0.307749
-Trust radius is 0.300000
-Scaling factor is increased to 1.322890e+00.
-Recalculating RFO step...
-Lowest eigenvalue of the augmented Hessian     = -0.026790
-2nd lowest eigenvalue of the augmented Hessian = 0.140179
-3rd lowest eigenvalue of the augmented Hessian = 0.439439
-Calculated RFO step size                       = 0.297194
+Lowest eigenvalue of the augmented Hessian     = -0.013978
+2nd lowest eigenvalue of the augmented Hessian = 0.275633
+3rd lowest eigenvalue of the augmented Hessian = 1.000003
+Calculated RFO step size                       = 0.217380
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.703699)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.438635)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.195256e-01	-1.838496e-01	-2.500109e-01		-6.325021e-02	-9.728899e-02	-1.323001e-01
-	Atom coordinates:	1	H	1.392556e+00	1.357010e+00	1.052912e-01		7.369087e-01	7.180986e-01	5.571770e-02
-	Atom coordinates:	2	H	-1.191825e+00	-1.203989e+00	1.248237e+00		-6.306868e-01	-6.371234e-01	6.605385e-01
-	Atom coordinates:	3	H	-1.291567e+00	1.192598e+00	-1.281352e+00		-6.834681e-01	6.310954e-01	-6.780622e-01
-	Atom coordinates:	4	H	1.210363e+00	-1.275153e+00	-1.277254e+00		6.404964e-01	-6.747816e-01	-6.758939e-01
+	Atom coordinates:	0	C	-1.003164e-01	-1.491744e-01	-1.963835e-01		-5.308514e-02	-7.893969e-02	-1.039217e-01
+	Atom coordinates:	1	H	1.399654e+00	1.383377e+00	6.136956e-02		7.406651e-01	7.320515e-01	3.247537e-02
+	Atom coordinates:	2	H	-1.205462e+00	-1.220535e+00	1.187531e+00		-6.379032e-01	-6.458791e-01	6.284141e-01
+	Atom coordinates:	3	H	-1.264664e+00	1.150695e+00	-1.245731e+00		-6.692314e-01	6.089216e-01	-6.592127e-01
+	Atom coordinates:	4	H	1.170789e+00	-1.277747e+00	-1.261874e+00		6.195547e-01	-6.761543e-01	-6.677552e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-8.197691e-02	-1.332175e-01	-2.628931e-01		-4.338031e-02	-7.049566e-02	-1.391170e-01
+	Center of Mass:	-6.880224e-02	-1.094355e-01	-2.261126e-01		-3.640857e-02	-5.791075e-02	-1.196537e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-8.198708e-02	-1.332312e-01	-2.628896e-01		-4.338569e-02	-7.050292e-02	-1.391152e-01
+	Center of Core:	-6.881077e-02	-1.094462e-01	-2.261046e-01		-3.641309e-02	-5.791644e-02	-1.196494e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.118852e+00	-3.044575e+01
-	Energy of MO:	1	occ	-5.278688e-01	-1.436416e+01
-	Energy of MO:	2	occ	-5.145335e-01	-1.400128e+01
-	Energy of MO:	3	occ	-4.400272e-01	-1.197385e+01
-	Energy of MO:	4	unocc	1.388780e-01	3.779094e+00
-	Energy of MO:	5	unocc	1.484725e-01	4.040176e+00
-	Energy of MO:	6	unocc	1.848501e-01	5.030068e+00
-	Energy of MO:	7	unocc	1.912017e-01	5.202905e+00
+	Energy of MO:	0	occ	-1.128019e+00	-3.069519e+01
+	Energy of MO:	1	occ	-5.341606e-01	-1.453536e+01
+	Energy of MO:	2	occ	-5.143390e-01	-1.399599e+01
+	Energy of MO:	3	occ	-4.406189e-01	-1.198995e+01
+	Energy of MO:	4	unocc	1.378543e-01	3.751235e+00
+	Energy of MO:	5	unocc	1.544868e-01	4.203833e+00
+	Energy of MO:	6	unocc	1.866325e-01	5.078569e+00
+	Energy of MO:	7	unocc	1.935528e-01	5.266882e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.705633e+00	-1.824710e+02
+	Electronic energy(SCF):	-6.706007e+00	-1.824812e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.429071e+00	2.021569e+02
+	Core repulsion energy:	7.496849e+00	2.040013e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-1.781546e-01	-1.452328e-01	1.498501e-01	2.743842e-01		-4.528238e-01	-3.691451e-01	3.808810e-01	6.974152e-01
+	Total Dipole moment(SCF):	-1.155385e-01	-1.187454e-01	2.169330e-01	2.729644e-01		-2.936696e-01	-3.018208e-01	5.513888e-01	6.938064e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-4.754744e-01	-5.461503e-01	2.518548e-01	7.666726e-01		-1.208536e+00	-1.388176e+00	6.401512e-01	1.948688e+00
+	Electronic Dipole moment(SCF):	-3.650755e-01	-4.334084e-01	4.523359e-01	7.250729e-01		-9.279295e-01	-1.101614e+00	1.149723e+00	1.842952e+00
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		2.973199e-01	4.009174e-01	-1.020047e-01	5.094496e-01		7.557119e-01	1.019031e+00	-2.592702e-01	1.294892e+00
+	Core Dipole moment:		2.495370e-01	3.146630e-01	-2.354029e-01	4.655062e-01		6.342599e-01	7.997936e-01	-5.983346e-01	1.183199e+00
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.781091e-01
-	Mulliken charge:	0	1	H	1.000000e+00	6.987298e-02
-	Mulliken charge:	0	2	H	1.000000e+00	1.236070e-01
-	Mulliken charge:	0	3	H	1.000000e+00	9.057620e-02
-	Mulliken charge:	0	4	H	1.000000e+00	9.405295e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.808191e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.314278e-02
+	Mulliken charge:	0	2	H	1.000000e+00	1.272966e-01
+	Mulliken charge:	0	3	H	1.000000e+00	8.366396e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.671575e-02
 
 
-actual energy change          = -7.086181e-03
-expected energy change        = -1.074175e-02
-actual/expected energy change = 0.659686
+actual energy change          = -6.689631e-03
+expected energy change        = -6.988948e-03
+actual/expected energy change = 0.957173
 
 	====== Optimization Logs ======
-	Energy difference:  -7.086181e-03 [a.u.]
-	Max gradient:  5.127041e-02 [a.u.]
-	Rms gradient:  2.554715e-02 [a.u.]
+	Energy difference:  -6.689631e-03 [a.u.]
+	Max gradient:  5.953723e-02 [a.u.]
+	Rms gradient:  2.550508e-02 [a.u.]
 
 
 
 ==========  START: BFGS step 4
 
-Eigenvalues of the raw Hessian:
-2.266688e-01,	6.256132e-01,	1.178067e+00,	1.612915e+00,	1.694615e+00,	2.239037e+00
-4.268896e+00,	5.373268e+00,	5.751803e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000001e+03
-Eigenvalues of the level shifted hessian:
-2.800172e-01,	1.143705e+00,	1.241711e+00,	4.629993e+00,	2.291450e+00,	2.606644e+00
-7.130237e+00,	7.063011e+00,	6.764686e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.002769
-2nd lowest eigenvalue of the augmented Hessian = 0.280212
-3rd lowest eigenvalue of the augmented Hessian = 1.143991
-Calculated RFO step size                       = 0.042883
+Lowest eigenvalue of the augmented Hessian     = -0.001406
+2nd lowest eigenvalue of the augmented Hessian = 0.312982
+3rd lowest eigenvalue of the augmented Hessian = 1.002673
+Calculated RFO step size                       = 0.028375
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.407899)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.727317)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.714596)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.096889e-01	-1.628634e-01	-2.280031e-01		-5.804487e-02	-8.618358e-02	-1.206540e-01
-	Atom coordinates:	1	H	1.380789e+00	1.347456e+00	1.082542e-01		7.306822e-01	7.130431e-01	5.728566e-02
-	Atom coordinates:	2	H	-1.190066e+00	-1.200141e+00	1.242614e+00		-6.297556e-01	-6.350873e-01	6.575632e-01
-	Atom coordinates:	3	H	-1.284542e+00	1.178161e+00	-1.286737e+00		-6.797504e-01	6.234560e-01	-6.809121e-01
-	Atom coordinates:	4	H	1.203507e+00	-1.275997e+00	-1.291217e+00		6.368687e-01	-6.752283e-01	-6.832827e-01
+	Atom coordinates:	0	C	-9.288962e-02	-1.361851e-01	-1.861867e-01		-4.915507e-02	-7.206606e-02	-9.852574e-02
+	Atom coordinates:	1	H	1.392661e+00	1.377666e+00	6.265478e-02		7.369642e-01	7.290293e-01	3.315548e-02
+	Atom coordinates:	2	H	-1.207698e+00	-1.218418e+00	1.186541e+00		-6.390864e-01	-6.447591e-01	6.278904e-01
+	Atom coordinates:	3	H	-1.272365e+00	1.153245e+00	-1.247116e+00		-6.733064e-01	6.102711e-01	-6.599456e-01
+	Atom coordinates:	4	H	1.180292e+00	-1.289691e+00	-1.270982e+00		6.245837e-01	-6.824752e-01	-6.725746e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-7.523040e-02	-1.188241e-01	-2.477990e-01		-3.981021e-02	-6.287899e-02	-1.311296e-01
+	Center of Mass:	-6.370857e-02	-1.005267e-01	-2.191191e-01		-3.371312e-02	-5.319645e-02	-1.159528e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-7.523973e-02	-1.188360e-01	-2.477936e-01		-3.981515e-02	-6.288530e-02	-1.311267e-01
+	Center of Core:	-6.371647e-02	-1.005364e-01	-2.191102e-01		-3.371730e-02	-5.320156e-02	-1.159481e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.121548e+00	-3.051912e+01
-	Energy of MO:	1	occ	-5.293433e-01	-1.440428e+01
-	Energy of MO:	2	occ	-5.123226e-01	-1.394112e+01
-	Energy of MO:	3	occ	-4.436411e-01	-1.207219e+01
-	Energy of MO:	4	unocc	1.408873e-01	3.833768e+00
-	Energy of MO:	5	unocc	1.511612e-01	4.113337e+00
-	Energy of MO:	6	unocc	1.844297e-01	5.018627e+00
-	Energy of MO:	7	unocc	1.911750e-01	5.202178e+00
+	Energy of MO:	0	occ	-1.126616e+00	-3.065702e+01
+	Energy of MO:	1	occ	-5.344204e-01	-1.454244e+01
+	Energy of MO:	2	occ	-5.124713e-01	-1.394517e+01
+	Energy of MO:	3	occ	-4.415372e-01	-1.201494e+01
+	Energy of MO:	4	unocc	1.391072e-01	3.785330e+00
+	Energy of MO:	5	unocc	1.542769e-01	4.198121e+00
+	Energy of MO:	6	unocc	1.848184e-01	5.029204e+00
+	Energy of MO:	7	unocc	1.937448e-01	5.272106e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.708056e+00	-1.825369e+02
+	Electronic energy(SCF):	-6.707193e+00	-1.825135e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.448613e+00	2.026887e+02
+	Core repulsion energy:	7.486805e+00	2.037280e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-1.680657e-01	-1.529677e-01	1.644960e-01	2.805426e-01		-4.271805e-01	-3.888051e-01	4.181072e-01	7.130682e-01
+	Total Dipole moment(SCF):	-1.118622e-01	-1.278292e-01	2.136272e-01	2.729287e-01		-2.843255e-01	-3.249095e-01	5.429864e-01	6.937157e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-4.409169e-01	-5.016820e-01	3.212452e-01	7.411417e-01		-1.120699e+00	-1.275149e+00	8.165239e-01	1.883795e+00
+	Electronic Dipole moment(SCF):	-3.429251e-01	-4.101814e-01	4.743947e-01	7.147704e-01		-8.716290e-01	-1.042577e+00	1.205791e+00	1.816766e+00
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		2.728511e-01	3.487143e-01	-1.567492e-01	4.697017e-01		6.935186e-01	8.863435e-01	-3.984168e-01	1.193863e+00
+	Core Dipole moment:		2.310629e-01	2.823522e-01	-2.607675e-01	4.484557e-01		5.873035e-01	7.176677e-01	-6.628050e-01	1.139861e+00
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.770384e-01
-	Mulliken charge:	0	1	H	1.000000e+00	7.414392e-02
-	Mulliken charge:	0	2	H	1.000000e+00	1.245356e-01
-	Mulliken charge:	0	3	H	1.000000e+00	8.758753e-02
-	Mulliken charge:	0	4	H	1.000000e+00	9.077141e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.811281e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.533606e-02
+	Mulliken charge:	0	2	H	1.000000e+00	1.274662e-01
+	Mulliken charge:	0	3	H	1.000000e+00	8.255214e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.577370e-02
 
 
-actual energy change          = -2.422552e-03
-expected energy change        = -1.384486e-03
-actual/expected energy change = 1.749784
+actual energy change          = -1.185205e-03
+expected energy change        = -7.029230e-04
+actual/expected energy change = 1.686110
 
 	====== Optimization Logs ======
-	Energy difference:  -2.422552e-03 [a.u.]
-	Max gradient:  5.379824e-02 [a.u.]
-	Rms gradient:  2.146544e-02 [a.u.]
+	Energy difference:  -1.185205e-03 [a.u.]
+	Max gradient:  3.993521e-02 [a.u.]
+	Rms gradient:  1.917274e-02 [a.u.]
 
 
 
 ==========  START: BFGS step 5
 
-Eigenvalues of the raw Hessian:
-2.651264e-01,	5.335837e-01,	1.239623e+00,	1.439931e+00,	2.516649e+00,	4.605981e+00
-6.645484e+00,	6.865545e+00,	7.113811e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-2.708226e-01,	5.494905e-01,	1.273544e+00,	1.466142e+00,	2.521091e+00,	4.678114e+00
-6.688492e+00,	6.882131e+00,	7.188295e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.008500
-2nd lowest eigenvalue of the augmented Hessian = 0.273000
-3rd lowest eigenvalue of the augmented Hessian = 0.555489
-Calculated RFO step size                       = 0.137098
-Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.583564)
-Recalculate GDIIS step without the oldest error vector.
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.003425
-2nd lowest eigenvalue of the augmented Hessian = 0.270931
-3rd lowest eigenvalue of the augmented Hessian = 0.551779
-Calculated RFO step size                       = 0.071926
+Lowest eigenvalue of the augmented Hessian     = -0.004753
+2nd lowest eigenvalue of the augmented Hessian = 0.404465
+3rd lowest eigenvalue of the augmented Hessian = 0.549190
+Calculated RFO step size                       = 0.098251
 Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-7.118720e-02	-8.735563e-02	-1.725750e-01		-3.767064e-02	-4.622661e-02	-9.132276e-02
-	Atom coordinates:	1	H	1.357654e+00	1.320778e+00	1.508390e-01		7.184395e-01	6.989254e-01	7.982058e-02
-	Atom coordinates:	2	H	-1.169049e+00	-1.166940e+00	1.208237e+00		-6.186340e-01	-6.175181e-01	6.393713e-01
-	Atom coordinates:	3	H	-1.289396e+00	1.115568e+00	-1.304839e+00		-6.823187e-01	5.903334e-01	-6.904911e-01
-	Atom coordinates:	4	H	1.171978e+00	-1.295434e+00	-1.336751e+00		6.201839e-01	-6.855141e-01	-7.073780e-01
+	Atom coordinates:	0	C	-5.296330e-02	-8.293858e-02	-1.675800e-01		-2.802697e-02	-4.388920e-02	-8.867949e-02
+	Atom coordinates:	1	H	1.386463e+00	1.366870e+00	7.827145e-02		7.336845e-01	7.233165e-01	4.141947e-02
+	Atom coordinates:	2	H	-1.208002e+00	-1.200457e+00	1.152970e+00		-6.392472e-01	-6.352544e-01	6.101255e-01
+	Atom coordinates:	3	H	-1.303018e+00	1.125686e+00	-1.236424e+00		-6.895277e-01	5.956873e-01	-6.542873e-01
+	Atom coordinates:	4	H	1.177521e+00	-1.322544e+00	-1.282327e+00		6.231173e-01	-6.998603e-01	-6.785782e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-4.882391e-02	-6.703691e-02	-2.097835e-01		-2.583650e-02	-3.547440e-02	-1.110127e-01
+	Center of Mass:	-3.632501e-02	-6.400746e-02	-2.063577e-01		-1.922237e-02	-3.387129e-02	-1.091998e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-4.882997e-02	-6.704241e-02	-2.097735e-01		-2.583971e-02	-3.547731e-02	-1.110073e-01
+	Center of Core:	-3.632951e-02	-6.401258e-02	-2.063472e-01		-1.922475e-02	-3.387400e-02	-1.091942e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.129849e+00	-3.074501e+01
-	Energy of MO:	1	occ	-5.328793e-01	-1.450050e+01
-	Energy of MO:	2	occ	-5.048786e-01	-1.373855e+01
-	Energy of MO:	3	occ	-4.573414e-01	-1.244499e+01
-	Energy of MO:	4	unocc	1.458095e-01	3.967709e+00
-	Energy of MO:	5	unocc	1.595322e-01	4.341127e+00
-	Energy of MO:	6	unocc	1.791007e-01	4.873617e+00
-	Energy of MO:	7	unocc	1.955071e-01	5.320062e+00
+	Energy of MO:	0	occ	-1.128903e+00	-3.071925e+01
+	Energy of MO:	1	occ	-5.348838e-01	-1.455505e+01
+	Energy of MO:	2	occ	-5.103032e-01	-1.388617e+01
+	Energy of MO:	3	occ	-4.468714e-01	-1.216009e+01
+	Energy of MO:	4	unocc	1.422996e-01	3.872200e+00
+	Energy of MO:	5	unocc	1.566401e-01	4.262428e+00
+	Energy of MO:	6	unocc	1.824743e-01	4.965419e+00
+	Energy of MO:	7	unocc	1.953261e-01	5.315137e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.713938e+00	-1.826970e+02
+	Electronic energy(SCF):	-6.710389e+00	-1.826004e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.508843e+00	2.043276e+02
+	Core repulsion energy:	7.503722e+00	2.041883e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-1.181779e-01	-1.499055e-01	1.791856e-01	2.618113e-01		-3.003784e-01	-3.810219e-01	4.554444e-01	6.654581e-01
+	Total Dipole moment(SCF):	-8.098369e-02	-1.290551e-01	2.130974e-01	2.619620e-01		-2.058401e-01	-3.280254e-01	5.416396e-01	6.658410e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-2.952561e-01	-3.107943e-01	4.738121e-01	6.389579e-01		-7.504663e-01	-7.899606e-01	1.204310e+00	1.624069e+00
+	Electronic Dipole moment(SCF):	-2.127299e-01	-2.789565e-01	5.201491e-01	6.273960e-01		-5.407056e-01	-7.090367e-01	1.322087e+00	1.594682e+00
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.770782e-01	1.608888e-01	-2.946265e-01	3.795348e-01		4.500879e-01	4.089386e-01	-7.488660e-01	9.646814e-01
+	Core Dipole moment:		1.317462e-01	1.499014e-01	-3.070517e-01	3.662079e-01		3.348655e-01	3.810114e-01	-7.804477e-01	9.308079e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.682992e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.577932e-02
-	Mulliken charge:	0	2	H	1.000000e+00	1.220510e-01
-	Mulliken charge:	0	3	H	1.000000e+00	7.960670e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.086219e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.778505e-01
+	Mulliken charge:	0	1	H	1.000000e+00	9.348231e-02
+	Mulliken charge:	0	2	H	1.000000e+00	1.240383e-01
+	Mulliken charge:	0	3	H	1.000000e+00	7.839375e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.193612e-02
 
 
-actual energy change          = -5.882090e-03
-expected energy change        = -1.712564e-03
-actual/expected energy change = 1.517487
+actual energy change          = -3.196511e-03
+expected energy change        = -2.376563e-03
+actual/expected energy change = 1.345014
 
 	====== Optimization Logs ======
-	Energy difference:  -5.882090e-03 [a.u.]
-	Max gradient:  3.434160e-02 [a.u.]
-	Rms gradient:  1.520241e-02 [a.u.]
+	Energy difference:  -3.196511e-03 [a.u.]
+	Max gradient:  3.389247e-02 [a.u.]
+	Rms gradient:  1.722682e-02 [a.u.]
 
 
 
 ==========  START: BFGS step 6
 
-Eigenvalues of the raw Hessian:
-2.613989e-01,	3.648114e-01,	1.264614e+00,	1.652135e+00,	2.521366e+00,	4.638031e+00
-6.625498e+00,	6.886723e+00,	7.201978e+00,	9.950539e+02,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-2.733007e-01,	6.662349e-01,	2.139643e+00,	1.858694e+00,	2.685403e+00,	5.818646e+00
-6.982114e+00,	6.918796e+00,	7.796314e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.002672
-2nd lowest eigenvalue of the augmented Hessian = 0.274126
-3rd lowest eigenvalue of the augmented Hessian = 0.667034
-Calculated RFO step size                       = 0.068668
-Trust radius is 0.300000
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000173
-2nd lowest eigenvalue of the augmented Hessian = 0.273346
-3rd lowest eigenvalue of the augmented Hessian = 0.666235
-Calculated RFO step size                       = 0.014573
+Lowest eigenvalue of the augmented Hessian     = -0.002652
+2nd lowest eigenvalue of the augmented Hessian = 0.252898
+3rd lowest eigenvalue of the augmented Hessian = 0.712108
+Calculated RFO step size                       = 0.086560
 Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-3.997177e-02	-4.709251e-02	-2.731920e-01		-2.115215e-02	-2.492028e-02	-1.445670e-01
-	Atom coordinates:	1	H	1.451504e+00	1.349991e+00	3.492618e-01		7.681029e-01	7.143846e-01	1.848214e-01
-	Atom coordinates:	2	H	-1.077957e+00	-1.042035e+00	1.115108e+00		-5.704302e-01	-5.514212e-01	5.900896e-01
-	Atom coordinates:	3	H	-1.425413e+00	9.927507e-01	-1.307627e+00		-7.542961e-01	5.253411e-01	-6.919662e-01
-	Atom coordinates:	4	H	1.091838e+00	-1.366998e+00	-1.338640e+00		5.777756e-01	-7.233841e-01	-7.083777e-01
+	Atom coordinates:	0	C	-2.683858e-02	-5.085531e-02	-1.618293e-01		-1.420236e-02	-2.691147e-02	-8.563639e-02
+	Atom coordinates:	1	H	1.397693e+00	1.370198e+00	1.047928e-01		7.396273e-01	7.250776e-01	5.545397e-02
+	Atom coordinates:	2	H	-1.198406e+00	-1.178057e+00	1.116280e+00		-6.341691e-01	-6.234007e-01	5.907099e-01
+	Atom coordinates:	3	H	-1.331210e+00	1.090630e+00	-1.228557e+00		-7.044460e-01	5.771364e-01	-6.501246e-01
+	Atom coordinates:	4	H	1.158761e+00	-1.345300e+00	-1.285775e+00		6.131901e-01	-7.119018e-01	-6.804029e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-2.741474e-02	-3.942234e-02	-2.787919e-01		-1.450725e-02	-2.086141e-02	-1.475303e-01
+	Center of Mass:	-1.840730e-02	-4.200307e-02	-2.024136e-01		-9.740724e-03	-2.222707e-02	-1.071127e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-2.741814e-02	-3.942442e-02	-2.787904e-01		-1.450905e-02	-2.086250e-02	-1.475295e-01
+	Center of Core:	-1.840958e-02	-4.200547e-02	-2.024026e-01		-9.741933e-03	-2.222834e-02	-1.071068e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.132217e+00	-3.080945e+01
-	Energy of MO:	1	occ	-5.225993e-01	-1.422076e+01
-	Energy of MO:	2	occ	-5.070296e-01	-1.379709e+01
-	Energy of MO:	3	occ	-4.746238e-01	-1.291527e+01
-	Energy of MO:	4	unocc	1.489641e-01	4.053551e+00
-	Energy of MO:	5	unocc	1.668787e-01	4.541038e+00
-	Energy of MO:	6	unocc	1.848153e-01	5.029120e+00
-	Energy of MO:	7	unocc	1.897979e-01	5.164706e+00
+	Energy of MO:	0	occ	-1.131432e+00	-3.078806e+01
+	Energy of MO:	1	occ	-5.355488e-01	-1.457314e+01
+	Energy of MO:	2	occ	-5.093860e-01	-1.386121e+01
+	Energy of MO:	3	occ	-4.507466e-01	-1.226554e+01
+	Energy of MO:	4	unocc	1.439821e-01	3.917983e+00
+	Energy of MO:	5	unocc	1.582319e-01	4.305744e+00
+	Energy of MO:	6	unocc	1.817610e-01	4.946007e+00
+	Energy of MO:	7	unocc	1.967691e-01	5.354404e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.722188e+00	-1.829215e+02
+	Electronic energy(SCF):	-6.712453e+00	-1.826566e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.530005e+00	2.049035e+02
+	Core repulsion energy:	7.522758e+00	2.047063e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	4.323389e-02	3.662601e-02	4.124163e-02	7.008214e-02		1.098896e-01	9.309405e-02	1.048258e-01	1.781311e-01
+	Total Dipole moment(SCF):	-4.133948e-02	-1.018028e-01	2.032476e-01	2.310462e-01		-1.050745e-01	-2.587569e-01	5.166041e-01	5.872611e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-5.619589e-02	-2.410827e-02	8.558350e-02	1.051842e-01		-1.428357e-01	-6.127713e-02	2.175316e-01	2.673517e-01
+	Electronic Dipole moment(SCF):	-1.081004e-01	-1.718970e-01	5.246040e-01	5.625333e-01		-2.747639e-01	-4.369188e-01	1.333411e+00	1.429817e+00
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		9.942978e-02	6.073428e-02	-4.434187e-02	1.246641e-01		2.527254e-01	1.543712e-01	-1.127058e-01	3.168646e-01
+	Core Dipole moment:		6.676095e-02	7.009425e-02	-3.213564e-01	3.356190e-01		1.696894e-01	1.781618e-01	-8.168066e-01	8.530587e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.535521e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.802388e-02
-	Mulliken charge:	0	2	H	1.000000e+00	9.274942e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.693516e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.584368e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.740497e-01
+	Mulliken charge:	0	1	H	1.000000e+00	9.851962e-02
+	Mulliken charge:	0	2	H	1.000000e+00	1.195996e-01
+	Mulliken charge:	0	3	H	1.000000e+00	7.620870e-02
+	Mulliken charge:	0	4	H	1.000000e+00	7.972177e-02
 
 
-actual energy change          = -8.250147e-03
-expected energy change        = -8.642248e-05
-actual/expected energy change = 3.550941
+actual energy change          = -2.063562e-03
+expected energy change        = -1.325966e-03
+actual/expected energy change = 1.556271
 
 	====== Optimization Logs ======
-	Energy difference:  -8.250147e-03 [a.u.]
-	Max gradient:  1.178704e-02 [a.u.]
-	Rms gradient:  5.850057e-03 [a.u.]
+	Energy difference:  -2.063562e-03 [a.u.]
+	Max gradient:  3.568713e-02 [a.u.]
+	Rms gradient:  1.454854e-02 [a.u.]
 
 
 
 ==========  START: BFGS step 7
 
-Eigenvalues of the raw Hessian:
-1.140958e-01,	3.642995e-01,	1.065672e+00,	2.130548e+00,	2.685248e+00,	5.733697e+00
-6.905855e+00,	6.964159e+00,	7.758609e+00,	6.515744e+02,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-1.379992e-01,	3.090288e+00,	2.690289e+00,	3.980242e+00,	3.810754e+00,	1.020514e+01
-9.189482e+00,	9.042044e+00,	8.909131e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000702
-2nd lowest eigenvalue of the augmented Hessian = 0.138117
-3rd lowest eigenvalue of the augmented Hessian = 2.690131
-Calculated RFO step size                       = 0.031448
-Trust radius is 0.150000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.743822)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.663067)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.741905)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.794457)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
+Lowest eigenvalue of the augmented Hessian     = -0.004119
+2nd lowest eigenvalue of the augmented Hessian = 0.144683
+3rd lowest eigenvalue of the augmented Hessian = 0.764848
+Calculated RFO step size                       = 0.143833
+Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-3.006970e-02	-3.427118e-02	-2.722628e-01		-1.591220e-02	-1.813553e-02	-1.440753e-01
-	Atom coordinates:	1	H	1.450933e+00	1.346740e+00	3.633853e-01		7.678008e-01	7.126641e-01	1.922952e-01
-	Atom coordinates:	2	H	-1.071455e+00	-1.033044e+00	1.109139e+00		-5.669895e-01	-5.466631e-01	5.869310e-01
-	Atom coordinates:	3	H	-1.433319e+00	9.807665e-01	-1.310930e+00		-7.584795e-01	5.189993e-01	-6.937145e-01
-	Atom coordinates:	4	H	1.083910e+00	-1.373575e+00	-1.344420e+00		5.735804e-01	-7.268648e-01	-7.114364e-01
+	Atom coordinates:	0	C	2.833621e-03	-1.793348e-02	-1.644761e-01		1.499488e-03	-9.489989e-03	-8.703698e-02
+	Atom coordinates:	1	H	1.432745e+00	1.389564e+00	1.613869e-01		7.581760e-01	7.353257e-01	8.540226e-02
+	Atom coordinates:	2	H	-1.174024e+00	-1.139646e+00	1.059605e+00		-6.212667e-01	-6.030749e-01	5.607190e-01
+	Atom coordinates:	3	H	-1.376244e+00	1.029217e+00	-1.223670e+00		-7.282769e-01	5.446384e-01	-6.475383e-01
+	Atom coordinates:	4	H	1.114689e+00	-1.374585e+00	-1.287935e+00		5.898681e-01	-7.273992e-01	-6.815459e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-2.062337e-02	-3.062880e-02	-2.781547e-01		-1.091342e-02	-1.620807e-02	-1.471931e-01
+	Center of Mass:	1.943446e-03	-1.942356e-02	-2.042289e-01		1.028427e-03	-1.027850e-02	-1.080733e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-2.062593e-02	-3.062979e-02	-2.781531e-01		-1.091477e-02	-1.620859e-02	-1.471923e-01
+	Center of Core:	1.943687e-03	-1.942315e-02	-2.042181e-01		1.028555e-03	-1.027829e-02	-1.080676e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.132761e+00	-3.082425e+01
-	Energy of MO:	1	occ	-5.223043e-01	-1.421274e+01
-	Energy of MO:	2	occ	-5.058453e-01	-1.376486e+01
-	Energy of MO:	3	occ	-4.767545e-01	-1.297325e+01
-	Energy of MO:	4	unocc	1.494681e-01	4.067267e+00
-	Energy of MO:	5	unocc	1.682037e-01	4.577092e+00
-	Energy of MO:	6	unocc	1.841156e-01	5.010082e+00
-	Energy of MO:	7	unocc	1.895725e-01	5.158572e+00
+	Energy of MO:	0	occ	-1.134212e+00	-3.086372e+01
+	Energy of MO:	1	occ	-5.359104e-01	-1.458298e+01
+	Energy of MO:	2	occ	-5.080516e-01	-1.382490e+01
+	Energy of MO:	3	occ	-4.559685e-01	-1.240763e+01
+	Energy of MO:	4	unocc	1.458699e-01	3.969352e+00
+	Energy of MO:	5	unocc	1.605710e-01	4.369393e+00
+	Energy of MO:	6	unocc	1.812759e-01	4.932808e+00
+	Energy of MO:	7	unocc	1.976276e-01	5.377764e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.722810e+00	-1.829384e+02
+	Electronic energy(SCF):	-6.715238e+00	-1.827324e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.533835e+00	2.050077e+02
+	Core repulsion energy:	7.543726e+00	2.052769e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	5.215774e-02	4.509277e-02	3.405585e-02	7.689986e-02		1.325718e-01	1.146144e-01	8.656135e-02	1.954600e-01
+	Total Dipole moment(SCF):	3.134564e-02	-2.927151e-02	1.788874e-01	1.839567e-01		7.967269e-02	-7.440076e-02	4.546866e-01	4.675715e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-2.264063e-02	1.625154e-02	8.070886e-02	8.538519e-02		-5.754674e-02	4.130731e-02	2.051415e-01	2.170276e-01
+	Electronic Dipole moment(SCF):	3.839427e-02	-1.747271e-02	4.936600e-01	4.954590e-01		9.758853e-02	-4.441121e-02	1.254759e+00	1.259332e+00
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		7.479837e-02	2.884123e-02	-4.665301e-02	9.275298e-02		1.901185e-01	7.330710e-02	-1.185802e-01	2.357546e-01
+	Core Dipole moment:		-7.048632e-03	-1.179879e-02	-3.147726e-01	3.150725e-01		-1.791584e-02	-2.998955e-02	-8.000724e-01	8.008347e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.529621e-01
-	Mulliken charge:	0	1	H	1.000000e+00	9.005918e-02
-	Mulliken charge:	0	2	H	1.000000e+00	9.090856e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.679485e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.519950e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.690108e-01
+	Mulliken charge:	0	1	H	1.000000e+00	1.048943e-01
+	Mulliken charge:	0	2	H	1.000000e+00	1.115072e-01
+	Mulliken charge:	0	3	H	1.000000e+00	7.479810e-02
+	Mulliken charge:	0	4	H	1.000000e+00	7.781113e-02
 
 
-actual energy change          = -6.217961e-04
-expected energy change        = -3.509134e-04
-actual/expected energy change = 1.771936
+actual energy change          = -2.785192e-03
+expected energy change        = -2.059263e-03
+actual/expected energy change = 1.352519
 
 	====== Optimization Logs ======
-	Energy difference:  -6.217961e-04 [a.u.]
-	Max gradient:  3.440661e-02 [a.u.]
-	Rms gradient:  1.477310e-02 [a.u.]
+	Energy difference:  -2.785192e-03 [a.u.]
+	Max gradient:  3.414180e-02 [a.u.]
+	Rms gradient:  1.485937e-02 [a.u.]
 
 
 
 ==========  START: BFGS step 8
 
-Eigenvalues of the raw Hessian:
-1.270798e-01,	9.647403e-01,	2.927170e+00,	3.810225e+00,	3.957543e+00,	6.653642e+00
-8.965276e+00,	9.185060e+00,	1.016293e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-1.283654e-01,	9.995903e-01,	2.930835e+00,	3.815614e+00,	3.993812e+00,	6.662760e+00
-8.972526e+00,	9.195676e+00,	1.020293e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.002427
-2nd lowest eigenvalue of the augmented Hessian = 0.129095
-3rd lowest eigenvalue of the augmented Hessian = 1.001114
-Calculated RFO step size                       = 0.084472
+Lowest eigenvalue of the augmented Hessian     = -0.002023
+2nd lowest eigenvalue of the augmented Hessian = 0.127793
+3rd lowest eigenvalue of the augmented Hessian = 0.778059
+Calculated RFO step size                       = 0.082711
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.193445)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.620291)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.108135)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.959005)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	5.289474e-03	6.573046e-03	-2.634902e-01		2.799069e-03	3.478306e-03	-1.394330e-01
-	Atom coordinates:	1	H	1.437843e+00	1.331953e+00	3.939732e-01		7.608739e-01	7.048392e-01	2.084816e-01
-	Atom coordinates:	2	H	-1.057591e+00	-1.014683e+00	1.101850e+00		-5.596530e-01	-5.369469e-01	5.830741e-01
-	Atom coordinates:	3	H	-1.449676e+00	9.535703e-01	-1.323587e+00		-7.671355e-01	5.046077e-01	-7.004123e-01
-	Atom coordinates:	4	H	1.064134e+00	-1.390797e+00	-1.363835e+00		5.631155e-01	-7.359783e-01	-7.217104e-01
+	Atom coordinates:	0	C	1.275536e-02	-1.066880e-02	-1.759785e-01		6.749846e-03	-5.645686e-03	-9.312383e-02
+	Atom coordinates:	1	H	1.461570e+00	1.408560e+00	2.012343e-01		7.734297e-01	7.453779e-01	1.064886e-01
+	Atom coordinates:	2	H	-1.157882e+00	-1.122921e+00	1.039367e+00		-6.127250e-01	-5.942240e-01	5.500094e-01
+	Atom coordinates:	3	H	-1.398518e+00	9.956142e-01	-1.230737e+00		-7.400639e-01	5.268563e-01	-6.512779e-01
+	Atom coordinates:	4	H	1.082075e+00	-1.383968e+00	-1.288975e+00		5.726093e-01	-7.323645e-01	-6.820962e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	3.627798e-03	-2.615695e-03	-2.721379e-01		1.919748e-03	-1.384166e-03	-1.440092e-01
+	Center of Mass:	8.748295e-03	-1.444106e-02	-2.121179e-01		4.629398e-03	-7.641879e-03	-1.122479e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	3.628248e-03	-2.613207e-03	-2.721356e-01		1.919986e-03	-1.382850e-03	-1.440079e-01
+	Center of Core:	8.749380e-03	-1.444004e-02	-2.121081e-01		4.629972e-03	-7.641338e-03	-1.122428e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133788e+00	-3.085219e+01
-	Energy of MO:	1	occ	-5.223251e-01	-1.421330e+01
-	Energy of MO:	2	occ	-5.024820e-01	-1.367334e+01
-	Energy of MO:	3	occ	-4.812774e-01	-1.309633e+01
-	Energy of MO:	4	unocc	1.506312e-01	4.098916e+00
-	Energy of MO:	5	unocc	1.712043e-01	4.658743e+00
-	Energy of MO:	6	unocc	1.810133e-01	4.925661e+00
-	Energy of MO:	7	unocc	1.899815e-01	5.169701e+00
+	Energy of MO:	0	occ	-1.134222e+00	-3.086400e+01
+	Energy of MO:	1	occ	-5.340478e-01	-1.453230e+01
+	Energy of MO:	2	occ	-5.076774e-01	-1.381471e+01
+	Energy of MO:	3	occ	-4.590651e-01	-1.249190e+01
+	Energy of MO:	4	unocc	1.459471e-01	3.971454e+00
+	Energy of MO:	5	unocc	1.626248e-01	4.425281e+00
+	Energy of MO:	6	unocc	1.817398e-01	4.945432e+00
+	Energy of MO:	7	unocc	1.962349e-01	5.339866e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.724189e+00	-1.829760e+02
+	Electronic energy(SCF):	-6.716688e+00	-1.827718e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.540917e+00	2.052004e+02
+	Core repulsion energy:	7.543578e+00	2.052728e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	5.961830e-02	5.263927e-02	1.602746e-02	8.113023e-02		1.515346e-01	1.337957e-01	4.073774e-02	2.062125e-01
+	Total Dipole moment(SCF):	6.998734e-02	2.388893e-02	1.674547e-01	1.830574e-01		1.778901e-01	6.071962e-02	4.256276e-01	4.652855e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	7.277587e-02	1.253980e-01	8.450254e-02	1.678144e-01		1.849778e-01	3.187301e-01	2.147841e-01	4.265418e-01
+	Electronic Dipole moment(SCF):	1.017163e-01	5.375861e-02	4.536150e-01	4.679773e-01		2.585371e-01	1.366408e-01	1.152974e+00	1.189480e+00
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-1.315757e-02	-7.275877e-02	-6.847508e-02	1.007760e-01		-3.344320e-02	-1.849344e-01	-1.740463e-01	2.561470e-01
+	Core Dipole moment:		-3.172896e-02	-2.986968e-02	-2.861602e-01	2.894591e-01		-8.064698e-02	-7.592117e-02	-7.273469e-01	7.357319e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.520222e-01
-	Mulliken charge:	0	1	H	1.000000e+00	9.599570e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.677557e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.608238e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.316860e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.663923e-01
+	Mulliken charge:	0	1	H	1.000000e+00	1.070837e-01
+	Mulliken charge:	0	2	H	1.000000e+00	1.064712e-01
+	Mulliken charge:	0	3	H	1.000000e+00	7.518479e-02
+	Mulliken charge:	0	4	H	1.000000e+00	7.765255e-02
 
 
-actual energy change          = -1.379738e-03
-expected energy change        = -1.213608e-03
-actual/expected energy change = 1.136889
+actual energy change          = -1.450036e-03
+expected energy change        = -1.011698e-03
+actual/expected energy change = 1.433269
 
 	====== Optimization Logs ======
-	Energy difference:  -1.379738e-03 [a.u.]
-	Max gradient:  3.151596e-02 [a.u.]
-	Rms gradient:  1.353116e-02 [a.u.]
+	Energy difference:  -1.450036e-03 [a.u.]
+	Max gradient:  3.268890e-02 [a.u.]
+	Rms gradient:  1.421147e-02 [a.u.]
 
 
 
 ==========  START: BFGS step 9
 
-Eigenvalues of the raw Hessian:
-1.481755e-01,	8.088900e-01,	2.944323e+00,	3.819588e+00,	4.019247e+00,	6.266085e+00
-8.973570e+00,	9.203624e+00,	1.019985e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-2.073868e-01,	1.042700e+00,	2.963004e+00,	3.830728e+00,	4.234171e+00,	6.391053e+00
-9.102994e+00,	9.263564e+00,	1.047265e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000281
-2nd lowest eigenvalue of the augmented Hessian = 0.207391
-3rd lowest eigenvalue of the augmented Hessian = 1.042796
-Calculated RFO step size                       = 0.012183
+Lowest eigenvalue of the augmented Hessian     = -0.001624
+2nd lowest eigenvalue of the augmented Hessian = 0.129414
+3rd lowest eigenvalue of the augmented Hessian = 0.654469
+Calculated RFO step size                       = 0.063358
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.308940)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.428464)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step is too large. (gdiis:1.425969e-01, reference:1.218312e-02)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.019678)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	9.356001e-03	7.739227e-03	-2.626057e-01		4.950983e-03	4.095422e-03	-1.389649e-01
-	Atom coordinates:	1	H	1.432168e+00	1.329354e+00	3.910710e-01		7.578708e-01	7.034638e-01	2.069459e-01
-	Atom coordinates:	2	H	-1.058959e+00	-1.017665e+00	1.108174e+00		-5.603768e-01	-5.385252e-01	5.864203e-01
-	Atom coordinates:	3	H	-1.446263e+00	9.561180e-01	-1.326253e+00		-7.653295e-01	5.059559e-01	-7.018230e-01
-	Atom coordinates:	4	H	1.063698e+00	-1.388930e+00	-1.365475e+00		5.628845e-01	-7.349899e-01	-7.225783e-01
+	Atom coordinates:	0	C	1.835688e-02	-1.019478e-02	-1.931700e-01		9.714043e-03	-5.394843e-03	-1.022212e-01
+	Atom coordinates:	1	H	1.485716e+00	1.425781e+00	2.347638e-01		7.862068e-01	7.544910e-01	1.242316e-01
+	Atom coordinates:	2	H	-1.147172e+00	-1.119762e+00	1.041355e+00		-6.070571e-01	-5.925527e-01	5.510614e-01
+	Atom coordinates:	3	H	-1.411634e+00	9.763640e-01	-1.246756e+00		-7.470043e-01	5.166696e-01	-6.597547e-01
+	Atom coordinates:	4	H	1.054733e+00	-1.385572e+00	-1.291282e+00		5.581405e-01	-7.332131e-01	-6.833172e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	6.416836e-03	-1.815867e-03	-2.715313e-01		3.395643e-03	-9.609156e-04	-1.436882e-01
+	Center of Mass:	1.259011e-02	-1.411595e-02	-2.239087e-01		6.662400e-03	-7.469837e-03	-1.184874e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	6.417632e-03	-1.813280e-03	-2.715289e-01		3.396065e-03	-9.595464e-04	-1.436869e-01
+	Center of Core:	1.259167e-02	-1.411488e-02	-2.239003e-01		6.663226e-03	-7.469275e-03	-1.184830e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133766e+00	-3.085160e+01
-	Energy of MO:	1	occ	-5.221710e-01	-1.420911e+01
-	Energy of MO:	2	occ	-5.025168e-01	-1.367429e+01
-	Energy of MO:	3	occ	-4.814959e-01	-1.310227e+01
-	Energy of MO:	4	unocc	1.507606e-01	4.102437e+00
-	Energy of MO:	5	unocc	1.713905e-01	4.663811e+00
-	Energy of MO:	6	unocc	1.807842e-01	4.919428e+00
-	Energy of MO:	7	unocc	1.899738e-01	5.169491e+00
+	Energy of MO:	0	occ	-1.132285e+00	-3.081128e+01
+	Energy of MO:	1	occ	-5.304109e-01	-1.443333e+01
+	Energy of MO:	2	occ	-5.077534e-01	-1.381678e+01
+	Energy of MO:	3	occ	-4.617667e-01	-1.256541e+01
+	Energy of MO:	4	unocc	1.450661e-01	3.947482e+00
+	Energy of MO:	5	unocc	1.646469e-01	4.480306e+00
+	Energy of MO:	6	unocc	1.827614e-01	4.973229e+00
+	Energy of MO:	7	unocc	1.934151e-01	5.263134e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.724434e+00	-1.829826e+02
+	Electronic energy(SCF):	-6.717862e+00	-1.828038e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.540819e+00	2.051978e+02
+	Core repulsion energy:	7.528882e+00	2.048729e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	5.094212e-02	4.543294e-02	1.913142e-02	7.088909e-02		1.294820e-01	1.154790e-01	4.862722e-02	1.801821e-01
+	Total Dipole moment(SCF):	8.652221e-02	6.335435e-02	1.649766e-01	1.967667e-01		2.199176e-01	1.610307e-01	4.193287e-01	5.001312e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	7.421518e-02	1.210926e-01	8.980670e-02	1.680373e-01		1.886362e-01	3.077867e-01	2.282659e-01	4.271084e-01
+	Electronic Dipole moment(SCF):	1.321849e-01	9.440318e-02	4.083730e-01	4.394921e-01		3.359807e-01	2.399490e-01	1.037981e+00	1.117078e+00
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-2.327305e-02	-7.565965e-02	-7.067528e-02	1.061179e-01		-5.915421e-02	-1.923077e-01	-1.796387e-01	2.697249e-01
+	Core Dipole moment:		-4.566274e-02	-3.104882e-02	-2.433964e-01	2.495815e-01		-1.160631e-01	-7.891825e-02	-6.186522e-01	6.343731e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.519326e-01
-	Mulliken charge:	0	1	H	1.000000e+00	9.590812e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.710249e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.578308e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.313887e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.640867e-01
+	Mulliken charge:	0	1	H	1.000000e+00	1.073281e-01
+	Mulliken charge:	0	2	H	1.000000e+00	1.025698e-01
+	Mulliken charge:	0	3	H	1.000000e+00	7.620796e-02
+	Mulliken charge:	0	4	H	1.000000e+00	7.798078e-02
 
 
-actual energy change          = -2.445361e-04
-expected energy change        = -1.403640e-04
-actual/expected energy change = 1.742157
+actual energy change          = -1.174108e-03
+expected energy change        = -8.118661e-04
+actual/expected energy change = 1.446185
 
 	====== Optimization Logs ======
-	Energy difference:  -2.445361e-04 [a.u.]
-	Max gradient:  1.986341e-02 [a.u.]
-	Rms gradient:  8.724443e-03 [a.u.]
+	Energy difference:  -1.174108e-03 [a.u.]
+	Max gradient:  2.894041e-02 [a.u.]
+	Rms gradient:  1.301090e-02 [a.u.]
 
 
 
 ==========  START: BFGS step 10
 
-Eigenvalues of the raw Hessian:
-1.859723e-01,	5.811635e-01,	2.307205e+00,	3.684320e+00,	4.016277e+00,	4.651325e+00
-9.100626e+00,	9.259595e+00,	1.046545e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-1.902589e-01,	5.835569e-01,	2.308586e+00,	3.688931e+00,	4.017021e+00,	4.652647e+00
-9.103984e+00,	9.261412e+00,	1.046692e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000898
-2nd lowest eigenvalue of the augmented Hessian = 0.190406
-3rd lowest eigenvalue of the augmented Hessian = 0.584128
-Calculated RFO step size                       = 0.042564
-Trust radius is 0.300000
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000253
-2nd lowest eigenvalue of the augmented Hessian = 0.190272
-3rd lowest eigenvalue of the augmented Hessian = 0.583743
-Calculated RFO step size                       = 0.020100
+Lowest eigenvalue of the augmented Hessian     = -0.001316
+2nd lowest eigenvalue of the augmented Hessian = 0.134607
+3rd lowest eigenvalue of the augmented Hessian = 0.462384
+Calculated RFO step size                       = 0.052811
 Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	1.936138e-02	-3.439754e-03	-2.768562e-01		1.024560e-02	-1.820240e-03	-1.465060e-01
-	Atom coordinates:	1	H	1.415092e+00	1.324538e+00	3.885409e-01		7.488345e-01	7.009155e-01	2.056070e-01
-	Atom coordinates:	2	H	-1.059240e+00	-1.026622e+00	1.141992e+00		-5.605258e-01	-5.432649e-01	6.043161e-01
-	Atom coordinates:	3	H	-1.431555e+00	9.669481e-01	-1.340126e+00		-7.575461e-01	5.116869e-01	-7.091641e-01
-	Atom coordinates:	4	H	1.056341e+00	-1.374808e+00	-1.368640e+00		5.589918e-01	-7.275172e-01	-7.242530e-01
+	Atom coordinates:	0	C	2.317045e-02	-9.669723e-03	-2.123552e-01		1.226128e-02	-5.116997e-03	-1.123735e-01
+	Atom coordinates:	1	H	1.500571e+00	1.437020e+00	2.625050e-01		7.940682e-01	7.604383e-01	1.389117e-01
+	Atom coordinates:	2	H	-1.139254e+00	-1.123870e+00	1.057721e+00		-6.028671e-01	-5.947266e-01	5.597218e-01
+	Atom coordinates:	3	H	-1.419769e+00	9.690945e-01	-1.267134e+00		-7.513094e-01	5.128227e-01	-6.705385e-01
+	Atom coordinates:	4	H	1.035281e+00	-1.385958e+00	-1.295826e+00		5.478471e-01	-7.334175e-01	-6.857214e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.327905e-02	-9.482999e-03	-2.813050e-01		7.026969e-03	-5.018187e-03	-1.488602e-01
+	Center of Mass:	1.589151e-02	-1.375584e-02	-2.370669e-01		8.409426e-03	-7.279276e-03	-1.254504e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.328069e-02	-9.481362e-03	-2.813038e-01		7.027841e-03	-5.017321e-03	-1.488596e-01
+	Center of Core:	1.589348e-02	-1.375473e-02	-2.370602e-01		8.410469e-03	-7.278690e-03	-1.254468e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133505e+00	-3.084450e+01
-	Energy of MO:	1	occ	-5.194054e-01	-1.413385e+01
-	Energy of MO:	2	occ	-5.037629e-01	-1.370820e+01
-	Energy of MO:	3	occ	-4.833259e-01	-1.315207e+01
-	Energy of MO:	4	unocc	1.509147e-01	4.106630e+00
-	Energy of MO:	5	unocc	1.723068e-01	4.688744e+00
-	Energy of MO:	6	unocc	1.819081e-01	4.950011e+00
-	Energy of MO:	7	unocc	1.881467e-01	5.119773e+00
+	Energy of MO:	0	occ	-1.129212e+00	-3.072766e+01
+	Energy of MO:	1	occ	-5.261706e-01	-1.431795e+01
+	Energy of MO:	2	occ	-5.079415e-01	-1.382190e+01
+	Energy of MO:	3	occ	-4.641020e-01	-1.262896e+01
+	Energy of MO:	4	unocc	1.441019e-01	3.921243e+00
+	Energy of MO:	5	unocc	1.660362e-01	4.518111e+00
+	Energy of MO:	6	unocc	1.837582e-01	5.000355e+00
+	Energy of MO:	7	unocc	1.901692e-01	5.174808e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.725319e+00	-1.830067e+02
+	Electronic energy(SCF):	-6.718811e+00	-1.828296e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.538968e+00	2.051474e+02
+	Core repulsion energy:	7.506049e+00	2.042516e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	1.734377e-02	2.630496e-02	3.280351e-02	4.548436e-02		4.408346e-02	6.686055e-02	8.337822e-02	1.156097e-01
+	Total Dipole moment(SCF):	8.531932e-02	8.573297e-02	1.643740e-01	2.040793e-01		2.168601e-01	2.179115e-01	4.177971e-01	5.187178e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	6.550519e-02	7.415689e-02	6.803057e-02	1.200764e-01		1.664976e-01	1.884881e-01	1.729165e-01	3.052037e-01
+	Electronic Dipole moment(SCF):	1.429558e-01	1.180879e-01	3.600474e-01	4.049879e-01		3.633575e-01	3.001495e-01	9.151493e-01	1.029377e+00
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-4.816142e-02	-4.785193e-02	-3.522706e-02	7.648710e-02		-1.224142e-01	-1.216275e-01	-8.953828e-02	1.944109e-01
+	Core Dipole moment:		-5.763650e-02	-3.235489e-02	-1.956734e-01	2.065354e-01		-1.464974e-01	-8.223794e-02	-4.973521e-01	5.249607e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.509231e-01
-	Mulliken charge:	0	1	H	1.000000e+00	9.329796e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.742073e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.547739e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.472700e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.619722e-01
+	Mulliken charge:	0	1	H	1.000000e+00	1.064567e-01
+	Mulliken charge:	0	2	H	1.000000e+00	9.940226e-02
+	Mulliken charge:	0	3	H	1.000000e+00	7.759365e-02
+	Mulliken charge:	0	4	H	1.000000e+00	7.851955e-02
 
 
-actual energy change          = -8.852044e-04
-expected energy change        = -1.266479e-04
-actual/expected energy change = 1.683027
+actual energy change          = -9.494141e-04
+expected energy change        = -6.581754e-04
+actual/expected energy change = 1.442494
 
 	====== Optimization Logs ======
-	Energy difference:  -8.852044e-04 [a.u.]
-	Max gradient:  8.143641e-03 [a.u.]
-	Rms gradient:  4.832471e-03 [a.u.]
+	Energy difference:  -9.494141e-04 [a.u.]
+	Max gradient:  2.518491e-02 [a.u.]
+	Rms gradient:  1.171735e-02 [a.u.]
 
 
 
 ==========  START: BFGS step 11
 
-Eigenvalues of the raw Hessian:
-2.163377e-01,	3.885517e-01,	1.168563e+00,	3.217397e+00,	3.919162e+00,	4.895992e+00
-9.111128e+00,	9.260693e+00,	1.046627e+01,	5.027913e+02,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-2.346288e-01,	1.119288e+00,	1.745976e+00,	3.385922e+00,	3.943362e+00,	4.928421e+00
-9.175272e+00,	9.305203e+00,	1.050180e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000156
-2nd lowest eigenvalue of the augmented Hessian = 0.234637
-3rd lowest eigenvalue of the augmented Hessian = 1.119364
-Calculated RFO step size                       = 0.011326
+Lowest eigenvalue of the augmented Hessian     = -0.001172
+2nd lowest eigenvalue of the augmented Hessian = 0.145618
+3rd lowest eigenvalue of the augmented Hessian = 0.360691
+Calculated RFO step size                       = 0.047957
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.040787)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.007514)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.006610)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.414125)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.061963e-02	-4.256732e-03	-2.802745e-01		1.091144e-02	-2.252565e-03	-1.483149e-01
-	Atom coordinates:	1	H	1.413626e+00	1.324033e+00	3.950197e-01		7.480588e-01	7.006483e-01	2.090354e-01
-	Atom coordinates:	2	H	-1.055666e+00	-1.023822e+00	1.145528e+00		-5.586345e-01	-5.417834e-01	6.061872e-01
-	Atom coordinates:	3	H	-1.431525e+00	9.652044e-01	-1.343897e+00		-7.575306e-01	5.107641e-01	-7.111599e-01
-	Atom coordinates:	4	H	1.052946e+00	-1.374542e+00	-1.371465e+00		5.571949e-01	-7.273764e-01	-7.257479e-01
+	Atom coordinates:	0	C	2.728265e-02	-6.575151e-03	-2.316597e-01		1.443735e-02	-3.479420e-03	-1.225890e-01
+	Atom coordinates:	1	H	1.503742e+00	1.439883e+00	2.869826e-01		7.957462e-01	7.619532e-01	1.518647e-01
+	Atom coordinates:	2	H	-1.129197e+00	-1.127432e+00	1.080299e+00		-5.975453e-01	-5.966111e-01	5.716698e-01
+	Atom coordinates:	3	H	-1.425650e+00	9.701320e-01	-1.287935e+00		-7.544215e-01	5.133717e-01	-6.815458e-01
+	Atom coordinates:	4	H	1.023822e+00	-1.389392e+00	-1.302776e+00		5.417832e-01	-7.352344e-01	-6.893996e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.414202e-02	-1.004332e-02	-2.836495e-01		7.483637e-03	-5.314698e-03	-1.501009e-01
+	Center of Mass:	1.871187e-02	-1.163342e-02	-2.503069e-01		9.901895e-03	-6.156140e-03	-1.324567e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.414378e-02	-1.004176e-02	-2.836486e-01		7.484565e-03	-5.313869e-03	-1.501004e-01
+	Center of Core:	1.871419e-02	-1.163205e-02	-2.503019e-01		9.903123e-03	-6.155415e-03	-1.324540e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133444e+00	-3.084282e+01
-	Energy of MO:	1	occ	-5.187748e-01	-1.411669e+01
-	Energy of MO:	2	occ	-5.036462e-01	-1.370502e+01
-	Energy of MO:	3	occ	-4.841231e-01	-1.317377e+01
-	Energy of MO:	4	unocc	1.509309e-01	4.107073e+00
-	Energy of MO:	5	unocc	1.726251e-01	4.697407e+00
-	Energy of MO:	6	unocc	1.819630e-01	4.951504e+00
-	Energy of MO:	7	unocc	1.878096e-01	5.110600e+00
+	Energy of MO:	0	occ	-1.126139e+00	-3.064404e+01
+	Energy of MO:	1	occ	-5.221504e-01	-1.420855e+01
+	Energy of MO:	2	occ	-5.081700e-01	-1.382812e+01
+	Energy of MO:	3	occ	-4.663379e-01	-1.268980e+01
+	Energy of MO:	4	unocc	1.437608e-01	3.911960e+00
+	Energy of MO:	5	unocc	1.667426e-01	4.537334e+00
+	Energy of MO:	6	unocc	1.842311e-01	5.013223e+00
+	Energy of MO:	7	unocc	1.874583e-01	5.101042e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.725468e+00	-1.830108e+02
+	Electronic energy(SCF):	-6.719711e+00	-1.828541e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.538462e+00	2.051336e+02
+	Core repulsion energy:	7.483651e+00	2.036421e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	1.733522e-02	2.785522e-02	3.074778e-02	4.496497e-02		4.406174e-02	7.080092e-02	7.815307e-02	1.142896e-01
+	Total Dipole moment(SCF):	7.391521e-02	9.289971e-02	1.574942e-01	1.972264e-01		1.878738e-01	2.361275e-01	4.003104e-01	5.012995e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	6.862655e-02	7.367492e-02	5.747175e-02	1.159336e-01		1.744313e-01	1.872630e-01	1.460787e-01	2.946739e-01
+	Electronic Dipole moment(SCF):	1.417808e-01	1.329523e-01	3.051475e-01	3.617916e-01		3.603709e-01	3.379312e-01	7.756079e-01	9.195826e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-5.129133e-02	-4.581970e-02	-2.672398e-02	7.378629e-02		-1.303696e-01	-1.164621e-01	-6.792559e-02	1.875461e-01
+	Core Dipole moment:		-6.786558e-02	-4.005264e-02	-1.476533e-01	1.673662e-01		-1.724971e-01	-1.018037e-01	-3.752974e-01	4.254027e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.505852e-01
-	Mulliken charge:	0	1	H	1.000000e+00	9.307658e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.688071e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.561242e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.501547e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.599848e-01
+	Mulliken charge:	0	1	H	1.000000e+00	1.049456e-01
+	Mulliken charge:	0	2	H	1.000000e+00	9.640687e-02
+	Mulliken charge:	0	3	H	1.000000e+00	7.932225e-02
+	Mulliken charge:	0	4	H	1.000000e+00	7.931006e-02
 
 
-actual energy change          = -1.484853e-04
-expected energy change        = -7.823206e-05
-actual/expected energy change = 1.898011
+actual energy change          = -8.997721e-04
+expected energy change        = -5.862378e-04
+actual/expected energy change = 1.534824
 
 	====== Optimization Logs ======
-	Energy difference:  -1.484853e-04 [a.u.]
-	Max gradient:  8.202635e-03 [a.u.]
-	Rms gradient:  5.099902e-03 [a.u.]
+	Energy difference:  -8.997721e-04 [a.u.]
+	Max gradient:  1.916209e-02 [a.u.]
+	Rms gradient:  1.085763e-02 [a.u.]
 
 
 
 ==========  START: BFGS step 12
 
-Eigenvalues of the raw Hessian:
-9.701618e-02,	3.535232e-01,	1.704175e+00,	3.210398e+00,	3.920525e+00,	4.341430e+00
-8.963054e+00,	9.191458e+00,	1.050231e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-9.716306e-02,	3.571596e-01,	1.710086e+00,	3.210626e+00,	3.920692e+00,	4.341899e+00
-8.963839e+00,	9.196393e+00,	1.050496e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.001458
-2nd lowest eigenvalue of the augmented Hessian = 0.098355
-3rd lowest eigenvalue of the augmented Hessian = 0.357381
-Calculated RFO step size                       = 0.112805
-Trust radius is 0.300000
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000185
-2nd lowest eigenvalue of the augmented Hessian = 0.097291
-3rd lowest eigenvalue of the augmented Hessian = 0.357201
-Calculated RFO step size                       = 0.037885
+Lowest eigenvalue of the augmented Hessian     = -0.001745
+2nd lowest eigenvalue of the augmented Hessian = 0.166442
+3rd lowest eigenvalue of the augmented Hessian = 0.269261
+Calculated RFO step size                       = 0.069914
 Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	8.333850e-03	-2.512081e-02	-2.990348e-01		4.410083e-03	-1.329336e-02	-1.582424e-01
-	Atom coordinates:	1	H	1.372475e+00	1.311190e+00	4.911541e-01		7.262826e-01	6.938516e-01	2.599075e-01
-	Atom coordinates:	2	H	-9.960054e-01	-9.819043e-01	1.206217e+00		-5.270633e-01	-5.196014e-01	6.383028e-01
-	Atom coordinates:	3	H	-1.408066e+00	9.580024e-01	-1.412914e+00		-7.451166e-01	5.069530e-01	-7.476817e-01
-	Atom coordinates:	4	H	1.023263e+00	-1.375550e+00	-1.440512e+00		5.414873e-01	-7.279099e-01	-7.622863e-01
+	Atom coordinates:	0	C	3.054303e-02	3.796610e-04	-2.588743e-01		1.616268e-02	2.009080e-04	-1.369904e-01
+	Atom coordinates:	1	H	1.492469e+00	1.432175e+00	3.200931e-01		7.897806e-01	7.578742e-01	1.693860e-01
+	Atom coordinates:	2	H	-1.107410e+00	-1.125530e+00	1.114293e+00		-5.860164e-01	-5.956050e-01	5.896584e-01
+	Atom coordinates:	3	H	-1.431427e+00	9.785369e-01	-1.315525e+00		-7.574786e-01	5.178194e-01	-6.961459e-01
+	Atom coordinates:	4	H	1.015825e+00	-1.398944e+00	-1.315076e+00		5.375517e-01	-7.402894e-01	-6.959080e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	5.715791e-03	-2.435301e-02	-2.965163e-01		3.024666e-03	-1.288706e-02	-1.569097e-01
+	Center of Mass:	2.094801e-02	-6.863443e-03	-2.689721e-01		1.108521e-02	-3.631978e-03	-1.423339e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	5.716500e-03	-2.435321e-02	-2.965170e-01		3.025041e-03	-1.288717e-02	-1.569100e-01
+	Center of Core:	2.095061e-02	-6.861482e-03	-2.689694e-01		1.108659e-02	-3.630940e-03	-1.423325e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.130554e+00	-3.076419e+01
-	Energy of MO:	1	occ	-5.083310e-01	-1.383250e+01
-	Energy of MO:	2	occ	-4.997895e-01	-1.360007e+01
-	Energy of MO:	3	occ	-4.972882e-01	-1.353201e+01
-	Energy of MO:	4	unocc	1.506250e-01	4.098748e+00
-	Energy of MO:	5	unocc	1.784338e-01	4.855471e+00
-	Energy of MO:	6	unocc	1.793481e-01	4.880348e+00
-	Energy of MO:	7	unocc	1.834347e-01	4.991551e+00
+	Energy of MO:	0	occ	-1.122958e+00	-3.055747e+01
+	Energy of MO:	1	occ	-5.170931e-01	-1.407093e+01
+	Energy of MO:	2	occ	-5.086931e-01	-1.384236e+01
+	Energy of MO:	3	occ	-4.697610e-01	-1.278295e+01
+	Energy of MO:	4	unocc	1.442766e-01	3.925998e+00
+	Energy of MO:	5	unocc	1.672203e-01	4.550331e+00
+	Energy of MO:	6	unocc	1.832327e-01	4.986054e+00
+	Energy of MO:	7	unocc	1.858495e-01	5.057262e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727136e+00	-1.830562e+02
+	Electronic energy(SCF):	-6.721037e+00	-1.828902e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.516921e+00	2.045475e+02
+	Core repulsion energy:	7.460971e+00	2.030250e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	1.862645e-02	1.770418e-02	-3.576593e-03	2.594561e-02		4.734372e-02	4.499955e-02	-9.090795e-03	6.594717e-02
+	Total Dipole moment(SCF):	5.190368e-02	8.809198e-02	1.347606e-01	1.691585e-01		1.319260e-01	2.239075e-01	3.425273e-01	4.299582e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	3.935690e-02	1.162448e-02	-2.351879e-02	4.729934e-02		1.000353e-01	2.954650e-02	-5.977881e-02	1.202229e-01
+	Electronic Dipole moment(SCF):	1.278795e-01	1.454447e-01	2.147176e-01	2.891556e-01		3.250372e-01	3.696837e-01	5.457577e-01	7.349603e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-2.073045e-02	6.079696e-03	1.994219e-02	2.940077e-02		-5.269156e-02	1.545305e-02	5.068801e-02	7.472932e-02
+	Core Dipole moment:		-7.597579e-02	-5.735273e-02	-7.995696e-02	1.243172e-01		-1.931112e-01	-1.457761e-01	-2.032304e-01	3.159829e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.475793e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.806816e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.493405e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.659691e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.798016e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.572710e-01
+	Mulliken charge:	0	1	H	1.000000e+00	1.021213e-01
+	Mulliken charge:	0	2	H	1.000000e+00	9.203785e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.224844e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.086348e-02
 
 
-actual energy change          = -1.668667e-03
-expected energy change        = -9.261237e-05
-actual/expected energy change = 1.257035
+actual energy change          = -1.325333e-03
+expected energy change        = -8.723319e-04
+actual/expected energy change = 1.519299
 
 	====== Optimization Logs ======
-	Energy difference:  -1.668667e-03 [a.u.]
-	Max gradient:  5.687451e-03 [a.u.]
-	Rms gradient:  2.546434e-03 [a.u.]
+	Energy difference:  -1.325333e-03 [a.u.]
+	Max gradient:  2.095279e-02 [a.u.]
+	Rms gradient:  1.066430e-02 [a.u.]
 
 
 
 ==========  START: BFGS step 13
 
-Eigenvalues of the raw Hessian:
-7.588345e-02,	2.324273e-01,	1.248838e+00,	1.791261e+00,	3.439383e+00,	3.961737e+00
-8.641150e+00,	9.199573e+00,	1.050597e+01,	7.422230e+01,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-4.063223e-01,	1.033130e+00,	3.122695e+00,	1.842342e+00,	3.549458e+00,	3.976018e+00
-8.997147e+00,	9.673466e+00,	1.136336e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000077
-2nd lowest eigenvalue of the augmented Hessian = 0.406240
-3rd lowest eigenvalue of the augmented Hessian = 1.032722
-Calculated RFO step size                       = 0.008033
+Lowest eigenvalue of the augmented Hessian     = -0.002313
+2nd lowest eigenvalue of the augmented Hessian = 0.155415
+3rd lowest eigenvalue of the augmented Hessian = 0.285509
+Calculated RFO step size                       = 0.099296
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.130559)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.069293)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.607062)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.688506)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	9.102109e-03	-2.359691e-02	-2.971442e-01		4.816628e-03	-1.248695e-02	-1.572419e-01
-	Atom coordinates:	1	H	1.368276e+00	1.309142e+00	4.918340e-01		7.240605e-01	6.927683e-01	2.602673e-01
-	Atom coordinates:	2	H	-9.938713e-01	-9.812043e-01	1.209186e+00		-5.259340e-01	-5.192309e-01	6.398739e-01
-	Atom coordinates:	3	H	-1.405762e+00	9.581474e-01	-1.415445e+00		-7.438974e-01	5.070297e-01	-7.490211e-01
-	Atom coordinates:	4	H	1.022255e+00	-1.375872e+00	-1.443521e+00		5.409542e-01	-7.280802e-01	-7.638782e-01
+	Atom coordinates:	0	C	2.917995e-02	9.738108e-03	-2.923780e-01		1.544137e-02	5.153185e-03	-1.547198e-01
+	Atom coordinates:	1	H	1.458911e+00	1.407745e+00	3.607782e-01		7.720223e-01	7.449465e-01	1.909156e-01
+	Atom coordinates:	2	H	-1.067375e+00	-1.110490e+00	1.155069e+00		-5.648305e-01	-5.876461e-01	6.112363e-01
+	Atom coordinates:	3	H	-1.434159e+00	9.947445e-01	-1.346222e+00		-7.589241e-01	5.263961e-01	-7.123902e-01
+	Atom coordinates:	4	H	1.013443e+00	-1.415121e+00	-1.332336e+00		5.362909e-01	-7.488497e-01	-7.050418e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	6.242703e-03	-2.330784e-02	-2.952196e-01		3.303496e-03	-1.233397e-02	-1.562235e-01
+	Center of Mass:	2.001314e-02	-4.449296e-04	-2.919507e-01		1.059050e-02	-2.354466e-04	-1.544937e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	6.243478e-03	-2.330791e-02	-2.952201e-01		3.303906e-03	-1.233402e-02	-1.562238e-01
+	Center of Core:	2.001562e-02	-4.421723e-04	-2.919509e-01		1.059181e-02	-2.339875e-04	-1.544937e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.130705e+00	-3.076830e+01
-	Energy of MO:	1	occ	-5.078786e-01	-1.382019e+01
-	Energy of MO:	2	occ	-5.001933e-01	-1.361106e+01
-	Energy of MO:	3	occ	-4.974804e-01	-1.353724e+01
-	Energy of MO:	4	unocc	1.506969e-01	4.100703e+00
-	Energy of MO:	5	unocc	1.784597e-01	4.856174e+00
-	Energy of MO:	6	unocc	1.797400e-01	4.891015e+00
-	Energy of MO:	7	unocc	1.831192e-01	4.982967e+00
+	Energy of MO:	0	occ	-1.121439e+00	-3.051617e+01
+	Energy of MO:	1	occ	-5.117820e-01	-1.392641e+01
+	Energy of MO:	2	occ	-5.095976e-01	-1.386697e+01
+	Energy of MO:	3	occ	-4.746525e-01	-1.291605e+01
+	Energy of MO:	4	unocc	1.458442e-01	3.968654e+00
+	Energy of MO:	5	unocc	1.676193e-01	4.561189e+00
+	Energy of MO:	6	unocc	1.813948e-01	4.936043e+00
+	Energy of MO:	7	unocc	1.857894e-01	5.055628e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727204e+00	-1.830580e+02
+	Electronic energy(SCF):	-6.722755e+00	-1.829369e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.518020e+00	2.045774e+02
+	Core repulsion energy:	7.450718e+00	2.027460e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	1.655178e-02	1.406216e-02	-4.727725e-03	2.222740e-02		4.207044e-02	3.574245e-02	-1.201668e-02	5.649642e-02
+	Total Dipole moment(SCF):	2.279300e-02	6.845658e-02	8.857726e-02	1.142443e-01		5.793405e-02	1.739993e-01	2.251410e-01	2.903800e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	3.919328e-02	1.177316e-02	-1.996704e-02	4.553463e-02		9.961939e-02	2.992440e-02	-5.075115e-02	1.157375e-01
+	Electronic Dipole moment(SCF):	9.537814e-02	1.490884e-01	8.519372e-02	1.964238e-01		2.424271e-01	3.789451e-01	2.165409e-01	4.992597e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-2.264149e-02	2.288997e-03	1.523931e-02	2.738820e-02		-5.754895e-02	5.818051e-03	3.873447e-02	6.961387e-02
+	Core Dipole moment:		-7.258513e-02	-8.063187e-02	3.383534e-03	1.085428e-01		-1.844930e-01	-2.049458e-01	8.600087e-03	2.758884e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.475118e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.810223e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.504418e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.649056e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.787484e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.541035e-01
+	Mulliken charge:	0	1	H	1.000000e+00	9.769978e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.657591e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.646301e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.336482e-02
 
 
-actual energy change          = -6.803334e-05
-expected energy change        = -3.855299e-05
-actual/expected energy change = 1.764671
+actual energy change          = -1.718416e-03
+expected energy change        = -1.156647e-03
+actual/expected energy change = 1.485687
 
 	====== Optimization Logs ======
-	Energy difference:  -6.803334e-05 [a.u.]
-	Max gradient:  6.478620e-03 [a.u.]
-	Rms gradient:  3.231896e-03 [a.u.]
+	Energy difference:  -1.718416e-03 [a.u.]
+	Max gradient:  1.998790e-02 [a.u.]
+	Rms gradient:  1.097485e-02 [a.u.]
 
 
 
 ==========  START: BFGS step 14
 
-Eigenvalues of the raw Hessian:
-1.873560e-01,	7.656086e-01,	1.409305e+00,	2.952503e+00,	3.582985e+00,	3.823012e+00
-8.919710e+00,	9.609533e+00,	1.133618e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-1.874813e-01,	7.697995e-01,	1.409661e+00,	2.952885e+00,	3.583327e+00,	3.823182e+00
-8.920334e+00,	9.610360e+00,	1.133797e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000220
-2nd lowest eigenvalue of the augmented Hessian = 0.187655
-3rd lowest eigenvalue of the augmented Hessian = 0.769829
-Calculated RFO step size                       = 0.031194
-Trust radius is 0.300000
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000059
-2nd lowest eigenvalue of the augmented Hessian = 0.187529
-3rd lowest eigenvalue of the augmented Hessian = 0.769803
-Calculated RFO step size                       = 0.016131
+Lowest eigenvalue of the augmented Hessian     = -0.002415
+2nd lowest eigenvalue of the augmented Hessian = 0.112248
+3rd lowest eigenvalue of the augmented Hessian = 0.436628
+Calculated RFO step size                       = 0.115889
 Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	8.252022e-03	-2.094526e-02	-2.897048e-01		4.366782e-03	-1.108375e-02	-1.533052e-01
-	Atom coordinates:	1	H	1.352640e+00	1.302273e+00	4.930203e-01		7.157863e-01	6.891331e-01	2.608951e-01
-	Atom coordinates:	2	H	-9.859644e-01	-9.793796e-01	1.220757e+00		-5.217499e-01	-5.182654e-01	6.459967e-01
-	Atom coordinates:	3	H	-1.394905e+00	9.606232e-01	-1.424661e+00		-7.381521e-01	5.083399e-01	-7.538980e-01
-	Atom coordinates:	4	H	1.019978e+00	-1.375955e+00	-1.454501e+00		5.397490e-01	-7.281238e-01	-7.696887e-01
+	Atom coordinates:	0	C	1.885806e-02	1.529498e-02	-3.222792e-01		9.979256e-03	8.093756e-03	-1.705428e-01
+	Atom coordinates:	1	H	1.405661e+00	1.368412e+00	3.976934e-01		7.438438e-01	7.241326e-01	2.104503e-01
+	Atom coordinates:	2	H	-1.013304e+00	-1.080352e+00	1.189408e+00		-5.362173e-01	-5.716978e-01	6.294074e-01
+	Atom coordinates:	3	H	-1.429080e+00	1.015422e+00	-1.370373e+00		-7.562367e-01	5.373384e-01	-7.251701e-01
+	Atom coordinates:	4	H	1.017865e+00	-1.432161e+00	-1.349538e+00		5.386310e-01	-7.578671e-01	-7.141448e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	5.659669e-03	-2.148919e-02	-2.901173e-01		2.994968e-03	-1.137159e-02	-1.535235e-01
+	Center of Mass:	1.293385e-02	3.366266e-03	-3.124585e-01		6.844297e-03	1.781351e-03	-1.653459e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	5.660371e-03	-2.148904e-02	-2.901172e-01		2.995339e-03	-1.137151e-02	-1.535234e-01
+	Center of Core:	1.293545e-02	3.369496e-03	-3.124611e-01		6.845146e-03	1.783061e-03	-1.653473e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.131291e+00	-3.078423e+01
-	Energy of MO:	1	occ	-5.064027e-01	-1.378003e+01
-	Energy of MO:	2	occ	-5.013250e-01	-1.364186e+01
-	Energy of MO:	3	occ	-4.983390e-01	-1.356060e+01
-	Energy of MO:	4	unocc	1.508972e-01	4.106155e+00
-	Energy of MO:	5	unocc	1.787965e-01	4.865339e+00
-	Energy of MO:	6	unocc	1.804002e-01	4.908978e+00
-	Energy of MO:	7	unocc	1.825399e-01	4.967203e+00
+	Energy of MO:	0	occ	-1.123600e+00	-3.057496e+01
+	Energy of MO:	1	occ	-5.117131e-01	-1.392453e+01
+	Energy of MO:	2	occ	-5.068244e-01	-1.379150e+01
+	Energy of MO:	3	occ	-4.803904e-01	-1.307219e+01
+	Energy of MO:	4	unocc	1.479789e-01	4.026743e+00
+	Energy of MO:	5	unocc	1.685851e-01	4.587471e+00
+	Energy of MO:	6	unocc	1.811524e-01	4.929447e+00
+	Energy of MO:	7	unocc	1.860446e-01	5.062571e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727324e+00	-1.830613e+02
+	Electronic energy(SCF):	-6.724485e+00	-1.829840e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.522266e+00	2.046929e+02
+	Core repulsion energy:	7.466802e+00	2.031836e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	8.295542e-03	-9.009585e-04	-8.042813e-03	1.158942e-02		2.108517e-02	-2.290008e-03	-2.044280e-02	2.945736e-02
+	Total Dipole moment(SCF):	-4.970066e-03	3.732270e-02	2.530709e-02	4.536666e-02		-1.263265e-02	9.486486e-02	6.432421e-02	1.153106e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	2.882245e-02	3.406034e-03	-4.776737e-03	2.941346e-02		7.325936e-02	8.657276e-03	-1.214126e-02	7.476157e-02
+	Electronic Dipole moment(SCF):	4.193936e-02	1.317773e-01	-5.245547e-02	1.479045e-01		1.065992e-01	3.349445e-01	-1.333285e-01	3.759358e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-2.052690e-02	-4.306992e-03	-3.266076e-03	2.122666e-02		-5.217419e-02	-1.094728e-02	-8.301538e-03	5.395280e-02
+	Core Dipole moment:		-4.690942e-02	-9.445459e-02	7.776255e-02	1.310312e-01		-1.192319e-01	-2.400797e-01	1.976527e-01	3.330482e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.472329e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.766929e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.592587e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.614060e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.749718e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.513399e-01
+	Mulliken charge:	0	1	H	1.000000e+00	9.205072e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.208097e-02
+	Mulliken charge:	0	3	H	1.000000e+00	9.095607e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.625213e-02
 
 
-actual energy change          = -1.197288e-04
-expected energy change        = -2.970758e-05
-actual/expected energy change = 1.380864
+actual energy change          = -1.729983e-03
+expected energy change        = -1.207697e-03
+actual/expected energy change = 1.432465
 
 	====== Optimization Logs ======
-	Energy difference:  -1.197288e-04 [a.u.]
-	Max gradient:  4.427380e-03 [a.u.]
-	Rms gradient:  1.805085e-03 [a.u.]
+	Energy difference:  -1.729983e-03 [a.u.]
+	Max gradient:  2.171316e-02 [a.u.]
+	Rms gradient:  1.133297e-02 [a.u.]
 
 
 
 ==========  START: BFGS step 15
 
-Eigenvalues of the raw Hessian:
-1.686010e-01,	6.323810e-01,	1.643021e+00,	2.829070e+00,	3.627911e+00,	3.847459e+00
-8.913763e+00,	9.615293e+00,	1.133640e+01,	3.019135e+02,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-2.701753e-01,	8.843106e-01,	1.664031e+00,	2.927862e+00,	3.633118e+00,	3.848890e+00
-8.923373e+00,	9.627090e+00,	1.136776e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000020
-2nd lowest eigenvalue of the augmented Hessian = 0.270181
-3rd lowest eigenvalue of the augmented Hessian = 0.884310
-Calculated RFO step size                       = 0.005048
-Trust radius is 0.300000
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000003
-2nd lowest eigenvalue of the augmented Hessian = 0.270176
-3rd lowest eigenvalue of the augmented Hessian = 0.884311
-Calculated RFO step size                       = 0.001897
+Lowest eigenvalue of the augmented Hessian     = -0.001743
+2nd lowest eigenvalue of the augmented Hessian = 0.094309
+3rd lowest eigenvalue of the augmented Hessian = 0.582784
+Calculated RFO step size                       = 0.095522
 Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.593041e-03	-3.108461e-02	-2.915489e-01		-8.430007e-04	-1.644927e-02	-1.542810e-01
-	Atom coordinates:	1	H	1.342321e+00	1.300756e+00	4.893776e-01		7.103257e-01	6.883305e-01	2.589675e-01
-	Atom coordinates:	2	H	-9.787835e-01	-9.808693e-01	1.233640e+00		-5.179499e-01	-5.190537e-01	6.528144e-01
-	Atom coordinates:	3	H	-1.379138e+00	9.664495e-01	-1.429967e+00		-7.298082e-01	5.114231e-01	-7.567061e-01
-	Atom coordinates:	4	H	1.017193e+00	-1.368635e+00	-1.456591e+00		5.382754e-01	-7.242506e-01	-7.707948e-01
+	Atom coordinates:	0	C	8.121272e-04	1.029519e-02	-3.358670e-01		4.297592e-04	5.447979e-03	-1.777331e-01
+	Atom coordinates:	1	H	1.355405e+00	1.331412e+00	4.161211e-01		7.172492e-01	7.045530e-01	2.202018e-01
+	Atom coordinates:	2	H	-9.659032e-01	-1.047199e+00	1.204229e+00		-5.111339e-01	-5.541539e-01	6.372504e-01
+	Atom coordinates:	3	H	-1.416253e+00	1.032628e+00	-1.379820e+00		-7.494486e-01	5.464434e-01	-7.301694e-01
+	Atom coordinates:	4	H	1.025939e+00	-1.440520e+00	-1.359752e+00		5.429036e-01	-7.622905e-01	-7.195497e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.092591e-03	-2.844329e-02	-2.913821e-01		-5.781741e-04	-1.505154e-02	-1.541928e-01
+	Center of Mass:	5.569994e-04	-6.285457e-05	-3.217777e-01		2.947514e-04	-3.326120e-05	-1.702774e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.092726e-03	-2.844400e-02	-2.913821e-01		-5.782458e-04	-1.505192e-02	-1.541928e-01
+	Center of Core:	5.570685e-04	-6.004990e-05	-3.217815e-01		2.947879e-04	-3.177704e-05	-1.702794e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.132400e+00	-3.081441e+01
-	Energy of MO:	1	occ	-5.055912e-01	-1.375795e+01
-	Energy of MO:	2	occ	-5.018322e-01	-1.365566e+01
-	Energy of MO:	3	occ	-4.995142e-01	-1.359258e+01
-	Energy of MO:	4	unocc	1.512057e-01	4.114549e+00
-	Energy of MO:	5	unocc	1.796071e-01	4.887398e+00
-	Energy of MO:	6	unocc	1.805382e-01	4.912733e+00
-	Energy of MO:	7	unocc	1.823429e-01	4.961844e+00
+	Energy of MO:	0	occ	-1.128912e+00	-3.071950e+01
+	Energy of MO:	1	occ	-5.136076e-01	-1.397608e+01
+	Energy of MO:	2	occ	-5.040856e-01	-1.371698e+01
+	Energy of MO:	3	occ	-4.857060e-01	-1.321684e+01
+	Energy of MO:	4	unocc	1.498761e-01	4.078369e+00
+	Energy of MO:	5	unocc	1.711578e-01	4.657478e+00
+	Energy of MO:	6	unocc	1.814683e-01	4.938042e+00
+	Energy of MO:	7	unocc	1.867026e-01	5.080477e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727396e+00	-1.830632e+02
+	Electronic energy(SCF):	-6.725645e+00	-1.830156e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.530295e+00	2.049114e+02
+	Core repulsion energy:	7.505121e+00	2.042264e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-2.264219e-03	-1.192553e-02	-1.169675e-03	1.219480e-02		-5.755072e-03	-3.031168e-02	-2.973018e-03	3.099609e-02
+	Total Dipole moment(SCF):	-2.318004e-02	8.000397e-03	-2.900520e-02	3.798187e-02		-5.891781e-02	2.033499e-02	-7.372388e-02	9.654030e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-6.226907e-03	-3.284016e-02	-2.490779e-03	3.351797e-02		-1.582722e-02	-8.347138e-02	-6.330930e-03	8.519421e-02
+	Electronic Dipole moment(SCF):	-2.115988e-02	9.001800e-02	-1.405674e-01	1.682563e-01		-5.378306e-02	2.288030e-01	-3.572868e-01	4.276649e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		3.962688e-03	2.091463e-02	1.321104e-03	2.132768e-02		1.007215e-02	5.315971e-02	3.357912e-03	5.420958e-02
+	Core Dipole moment:		-2.020166e-03	-8.201760e-02	1.115622e-01	1.384814e-01		-5.134752e-03	-2.084680e-01	2.835629e-01	3.519846e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.469291e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.547105e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.753114e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.622613e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.770080e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.495267e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.659709e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.077697e-02
+	Mulliken charge:	0	3	H	1.000000e+00	9.388161e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.827106e-02
 
 
-actual energy change          = -7.220429e-05
-expected energy change        = -1.651548e-06
-actual/expected energy change = 2.200711
+actual energy change          = -1.159963e-03
+expected energy change        = -8.714487e-04
+actual/expected energy change = 1.331074
 
 	====== Optimization Logs ======
-	Energy difference:  -7.220429e-05 [a.u.]
-	Max gradient:  2.061518e-03 [a.u.]
-	Rms gradient:  1.067229e-03 [a.u.]
+	Energy difference:  -1.159963e-03 [a.u.]
+	Max gradient:  2.431407e-02 [a.u.]
+	Rms gradient:  1.082618e-02 [a.u.]
 
 
 
 ==========  START: BFGS step 16
 
-Eigenvalues of the raw Hessian:
-1.137876e-01,	5.161304e-01,	1.253872e+00,	2.481128e+00,	3.034107e+00,	3.705884e+00
-8.622058e+00,	9.627207e+00,	1.126768e+01,	9.158763e+02,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-1.945268e-01,	5.295132e-01,	1.294864e+00,	2.503586e+00,	3.072942e+00,	3.718025e+00
-8.644327e+00,	9.633710e+00,	1.129980e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000006
-2nd lowest eigenvalue of the augmented Hessian = 0.194527
-3rd lowest eigenvalue of the augmented Hessian = 0.529514
-Calculated RFO step size                       = 0.002761
-Trust radius is 0.150000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.561107)
-Recalculate GDIIS step without the oldest error vector.
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000003
-2nd lowest eigenvalue of the augmented Hessian = 0.194528
-3rd lowest eigenvalue of the augmented Hessian = 0.529513
-Calculated RFO step size                       = 0.002178
-Trust radius is 0.150000
+Lowest eigenvalue of the augmented Hessian     = -0.000696
+2nd lowest eigenvalue of the augmented Hessian = 0.099473
+3rd lowest eigenvalue of the augmented Hessian = 0.474569
+Calculated RFO step size                       = 0.041977
+Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.348620e-03	-3.054733e-02	-2.910845e-01		-7.136591e-04	-1.616495e-02	-1.540353e-01
-	Atom coordinates:	1	H	1.338119e+00	1.299064e+00	4.898794e-01		7.081022e-01	6.874349e-01	2.592330e-01
-	Atom coordinates:	2	H	-9.759998e-01	-9.803832e-01	1.236992e+00		-5.164769e-01	-5.187964e-01	6.545879e-01
-	Atom coordinates:	3	H	-1.375883e+00	9.664951e-01	-1.432358e+00		-7.280858e-01	5.114472e-01	-7.579713e-01
-	Atom coordinates:	4	H	1.015112e+00	-1.368012e+00	-1.458518e+00		5.371742e-01	-7.239207e-01	-7.718143e-01
+	Atom coordinates:	0	C	-1.378191e-02	-1.536840e-03	-3.323818e-01		-7.293071e-03	-8.132608e-04	-1.758889e-01
+	Atom coordinates:	1	H	1.335793e+00	1.317424e+00	4.155264e-01		7.068713e-01	6.971510e-01	2.198871e-01
+	Atom coordinates:	2	H	-9.475345e-01	-1.030550e+00	1.202330e+00		-5.014137e-01	-5.453437e-01	6.362457e-01
+	Atom coordinates:	3	H	-1.405370e+00	1.039079e+00	-1.378631e+00		-7.436895e-01	5.498568e-01	-7.295400e-01
+	Atom coordinates:	4	H	1.030893e+00	-1.437800e+00	-1.361933e+00		5.455249e-01	-7.608508e-01	-7.207039e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-9.249545e-04	-2.807479e-02	-2.910635e-01		-4.894648e-04	-1.485654e-02	-1.540242e-01
+	Center of Mass:	-9.452354e-03	-8.177880e-03	-3.193874e-01		-5.001970e-03	-4.327548e-03	-1.690125e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-9.250692e-04	-2.807546e-02	-2.910635e-01		-4.895256e-04	-1.485689e-02	-1.540242e-01
+	Center of Core:	-9.453526e-03	-8.176082e-03	-3.193910e-01		-5.002591e-03	-4.326596e-03	-1.690144e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.132755e+00	-3.082408e+01
-	Energy of MO:	1	occ	-5.052313e-01	-1.374815e+01
-	Energy of MO:	2	occ	-5.023525e-01	-1.366982e+01
-	Energy of MO:	3	occ	-4.996245e-01	-1.359558e+01
-	Energy of MO:	4	unocc	1.512941e-01	4.116956e+00
-	Energy of MO:	5	unocc	1.797197e-01	4.890462e+00
-	Energy of MO:	6	unocc	1.808436e-01	4.921044e+00
-	Energy of MO:	7	unocc	1.821686e-01	4.957099e+00
+	Energy of MO:	0	occ	-1.132867e+00	-3.082712e+01
+	Energy of MO:	1	occ	-5.145286e-01	-1.400115e+01
+	Energy of MO:	2	occ	-5.033539e-01	-1.369707e+01
+	Energy of MO:	3	occ	-4.885971e-01	-1.329551e+01
+	Energy of MO:	4	unocc	1.509264e-01	4.106949e+00
+	Energy of MO:	5	unocc	1.738397e-01	4.730457e+00
+	Energy of MO:	6	unocc	1.812309e-01	4.931582e+00
+	Energy of MO:	7	unocc	1.870887e-01	5.090983e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727403e+00	-1.830634e+02
+	Electronic energy(SCF):	-6.726102e+00	-1.830280e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.532867e+00	2.049814e+02
+	Core repulsion energy:	7.533691e+00	2.050038e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-4.744004e-03	-1.488197e-02	-1.093857e-03	1.565807e-02		-1.205806e-02	-3.782621e-02	-2.780308e-03	3.979886e-02
+	Total Dipole moment(SCF):	-2.836681e-02	-3.531387e-03	-4.790458e-02	5.578526e-02		-7.210125e-02	-8.975891e-03	-1.217613e-01	1.417920e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-8.098697e-03	-3.446012e-02	-1.259580e-03	3.542139e-02		-2.058484e-02	-8.758890e-02	-3.201535e-03	9.003222e-02
+	Electronic Dipole moment(SCF):	-6.264930e-02	4.905405e-02	-1.507975e-01	1.705026e-01		-1.592387e-01	1.246830e-01	-3.832892e-01	4.333744e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		3.354693e-03	1.957814e-02	1.657232e-04	1.986417e-02		8.526781e-03	4.976269e-02	4.212265e-04	5.048969e-02
+	Core Dipole moment:		3.428249e-02	-5.258543e-02	1.028930e-01	1.205300e-01		8.713742e-02	-1.336589e-01	2.615279e-01	3.063567e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.468415e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.534638e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.764151e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.619473e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.765884e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.487114e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.368633e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.203848e-02
+	Mulliken charge:	0	3	H	1.000000e+00	9.430166e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.868489e-02
 
 
-actual energy change          = -6.486096e-06
-expected energy change        = -1.506987e-06
-actual/expected energy change = 1.802294
+actual energy change          = -4.569633e-04
+expected energy change        = -3.481007e-04
+actual/expected energy change = 1.312733
 
 	====== Optimization Logs ======
-	Energy difference:  -6.486096e-06 [a.u.]
-	Max gradient:  1.584906e-03 [a.u.]
-	Rms gradient:  8.792409e-04 [a.u.]
+	Energy difference:  -4.569633e-04 [a.u.]
+	Max gradient:  1.983027e-02 [a.u.]
+	Rms gradient:  8.920362e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 17
 
-Eigenvalues of the raw Hessian:
-1.170403e-01,	4.233721e-01,	1.386571e+00,	1.878572e+00,	3.076690e+00,	3.689682e+00
-8.316715e+00,	9.647316e+00,	1.130035e+01,	1.473787e+02,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-3.248273e-01,	5.855105e-01,	1.660562e+00,	2.267979e+00,	3.079514e+00,	3.713850e+00
-8.554508e+00,	9.648999e+00,	1.130386e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000002
-2nd lowest eigenvalue of the augmented Hessian = 0.324823
-3rd lowest eigenvalue of the augmented Hessian = 0.585506
-Calculated RFO step size                       = 0.001023
+Lowest eigenvalue of the augmented Hessian     = -0.000283
+2nd lowest eigenvalue of the augmented Hessian = 0.109482
+3rd lowest eigenvalue of the augmented Hessian = 0.428934
+Calculated RFO step size                       = 0.017319
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.240536)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.058992)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.167067)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.358284)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.171628e-03	-3.016343e-02	-2.911959e-01		-6.199986e-04	-1.596180e-02	-1.540942e-01
-	Atom coordinates:	1	H	1.337936e+00	1.299020e+00	4.902212e-01		7.080051e-01	6.874115e-01	2.594139e-01
-	Atom coordinates:	2	H	-9.755915e-01	-9.803343e-01	1.236712e+00		-5.162608e-01	-5.187706e-01	6.544397e-01
-	Atom coordinates:	3	H	-1.375731e+00	9.661763e-01	-1.432430e+00		-7.280055e-01	5.112785e-01	-7.580095e-01
-	Atom coordinates:	4	H	1.014558e+00	-1.368082e+00	-1.458396e+00		5.368812e-01	-7.239577e-01	-7.717498e-01
+	Atom coordinates:	0	C	-2.074679e-02	-1.146709e-02	-3.253985e-01		-1.097873e-02	-6.068124e-03	-1.721935e-01
+	Atom coordinates:	1	H	1.334844e+00	1.316982e+00	4.129081e-01		7.063690e-01	6.969169e-01	2.185016e-01
+	Atom coordinates:	2	H	-9.449312e-01	-1.025698e+00	1.199498e+00		-5.000361e-01	-5.427759e-01	6.347470e-01
+	Atom coordinates:	3	H	-1.400406e+00	1.039039e+00	-1.378723e+00		-7.410630e-01	5.498358e-01	-7.295889e-01
+	Atom coordinates:	4	H	1.031240e+00	-1.432240e+00	-1.363374e+00		5.457088e-01	-7.579087e-01	-7.214662e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-8.035636e-04	-2.781149e-02	-2.911400e-01		-4.252275e-04	-1.471721e-02	-1.540646e-01
+	Center of Mass:	-1.422923e-02	-1.498857e-02	-3.145979e-01		-7.529786e-03	-7.931609e-03	-1.664780e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-8.036633e-04	-2.781213e-02	-2.911400e-01		-4.252803e-04	-1.471755e-02	-1.540646e-01
+	Center of Core:	-1.423100e-02	-1.498761e-02	-3.146008e-01		-7.530720e-03	-7.931104e-03	-1.664796e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.132843e+00	-3.082646e+01
-	Energy of MO:	1	occ	-5.051846e-01	-1.374688e+01
-	Energy of MO:	2	occ	-5.024345e-01	-1.367205e+01
-	Energy of MO:	3	occ	-4.996573e-01	-1.359648e+01
-	Energy of MO:	4	unocc	1.513180e-01	4.117604e+00
-	Energy of MO:	5	unocc	1.797430e-01	4.891095e+00
-	Energy of MO:	6	unocc	1.808988e-01	4.922547e+00
-	Energy of MO:	7	unocc	1.821491e-01	4.956570e+00
+	Energy of MO:	0	occ	-1.134138e+00	-3.086171e+01
+	Energy of MO:	1	occ	-5.143653e-01	-1.399670e+01
+	Energy of MO:	2	occ	-5.036092e-01	-1.370401e+01
+	Energy of MO:	3	occ	-4.895493e-01	-1.332142e+01
+	Energy of MO:	4	unocc	1.513024e-01	4.117181e+00
+	Energy of MO:	5	unocc	1.750458e-01	4.763277e+00
+	Energy of MO:	6	unocc	1.811054e-01	4.928169e+00
+	Energy of MO:	7	unocc	1.869543e-01	5.087325e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727405e+00	-1.830635e+02
+	Electronic energy(SCF):	-6.726305e+00	-1.830335e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.533503e+00	2.049987e+02
+	Core repulsion energy:	7.542951e+00	2.052558e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-4.512417e-03	-1.449503e-02	-1.153404e-03	1.522492e-02		-1.146942e-02	-3.684269e-02	-2.931660e-03	3.869788e-02
+	Total Dipole moment(SCF):	-2.804229e-02	-3.022444e-03	-4.734788e-02	5.511195e-02		-7.127640e-02	-7.682289e-03	-1.203463e-01	1.400806e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-7.426841e-03	-3.311823e-02	-1.596418e-03	3.397828e-02		-1.887715e-02	-8.417815e-02	-4.057690e-03	8.636419e-02
+	Electronic Dipole moment(SCF):	-7.964992e-02	2.486149e-02	-1.328698e-01	1.568967e-01		-2.024499e-01	6.319161e-02	-3.377213e-01	3.987917e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		2.914423e-03	1.862320e-02	4.430143e-04	1.885507e-02		7.407727e-03	4.733546e-02	1.126030e-03	4.792482e-02
+	Core Dipole moment:		5.160763e-02	-2.788393e-02	8.552188e-02	1.037056e-01		1.311735e-01	-7.087390e-02	2.173750e-01	2.635934e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.468206e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.539718e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.757976e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.620844e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.763523e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.484218e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.277068e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.345370e-02
+	Mulliken charge:	0	3	H	1.000000e+00	9.375724e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.844015e-02
 
 
-actual energy change          = -2.258328e-06
-expected energy change        = -1.176303e-06
-actual/expected energy change = 1.919853
+actual energy change          = -2.028474e-04
+expected energy change        = -1.416600e-04
+actual/expected energy change = 1.431931
 
 	====== Optimization Logs ======
-	Energy difference:  -2.258328e-06 [a.u.]
-	Max gradient:  1.523082e-03 [a.u.]
-	Rms gradient:  8.588755e-04 [a.u.]
+	Energy difference:  -2.028474e-04 [a.u.]
+	Max gradient:  1.412119e-02 [a.u.]
+	Rms gradient:  6.499915e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 18
 
-Eigenvalues of the raw Hessian:
-1.667895e-01,	3.373074e-01,	9.071809e-01,	1.740640e+00,	2.750924e+00,	3.691970e+00
-6.212729e+00,	9.640252e+00,	1.133675e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-1.667896e-01,	3.373358e-01,	9.072010e-01,	1.740651e+00,	2.750948e+00,	3.691976e+00
-6.212731e+00,	9.640260e+00,	1.133677e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000029
-2nd lowest eigenvalue of the augmented Hessian = 0.166816
-3rd lowest eigenvalue of the augmented Hessian = 0.337336
-Calculated RFO step size                       = 0.012601
-Trust radius is 0.300000
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000007
-2nd lowest eigenvalue of the augmented Hessian = 0.166794
-3rd lowest eigenvalue of the augmented Hessian = 0.337337
-Calculated RFO step size                       = 0.005505
+Lowest eigenvalue of the augmented Hessian     = -0.000261
+2nd lowest eigenvalue of the augmented Hessian = 0.111377
+3rd lowest eigenvalue of the augmented Hessian = 0.497490
+Calculated RFO step size                       = 0.017211
 Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	1.098660e-03	-2.442868e-02	-2.929678e-01		5.813857e-04	-1.292710e-02	-1.550319e-01
-	Atom coordinates:	1	H	1.339602e+00	1.300375e+00	4.952855e-01		7.088867e-01	6.881288e-01	2.620938e-01
-	Atom coordinates:	2	H	-9.720443e-01	-9.803320e-01	1.228193e+00		-5.143837e-01	-5.187694e-01	6.499317e-01
-	Atom coordinates:	3	H	-1.376822e+00	9.613052e-01	-1.431087e+00		-7.285827e-01	5.087008e-01	-7.572988e-01
-	Atom coordinates:	4	H	1.008166e+00	-1.370303e+00	-1.454512e+00		5.334984e-01	-7.251331e-01	-7.696948e-01
+	Atom coordinates:	0	C	-2.375775e-02	-1.994320e-02	-3.182921e-01		-1.257206e-02	-1.055349e-02	-1.684329e-01
+	Atom coordinates:	1	H	1.337778e+00	1.318696e+00	4.156215e-01		7.079214e-01	6.978238e-01	2.199374e-01
+	Atom coordinates:	2	H	-9.437695e-01	-1.021968e+00	1.200641e+00		-4.994213e-01	-5.408020e-01	6.353516e-01
+	Atom coordinates:	3	H	-1.398024e+00	1.035716e+00	-1.384455e+00		-7.398023e-01	5.480772e-01	-7.326218e-01
+	Atom coordinates:	4	H	1.027773e+00	-1.425884e+00	-1.368605e+00		5.438743e-01	-7.545455e-01	-7.242343e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	7.535185e-04	-2.387830e-02	-2.923552e-01		3.987448e-04	-1.263585e-02	-1.547077e-01
+	Center of Mass:	-1.629431e-02	-2.080193e-02	-3.097239e-01		-8.622579e-03	-1.100791e-02	-1.638988e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	7.536119e-04	-2.387845e-02	-2.923554e-01		3.987943e-04	-1.263593e-02	-1.547078e-01
+	Center of Core:	-1.629633e-02	-2.080169e-02	-3.097263e-01		-8.623648e-03	-1.100778e-02	-1.639001e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133788e+00	-3.085218e+01
-	Energy of MO:	1	occ	-5.048960e-01	-1.373903e+01
-	Energy of MO:	2	occ	-5.030753e-01	-1.368949e+01
-	Energy of MO:	3	occ	-5.000407e-01	-1.360691e+01
-	Energy of MO:	4	unocc	1.515796e-01	4.124724e+00
-	Energy of MO:	5	unocc	1.800004e-01	4.898099e+00
-	Energy of MO:	6	unocc	1.813283e-01	4.934235e+00
-	Energy of MO:	7	unocc	1.820930e-01	4.955044e+00
+	Energy of MO:	0	occ	-1.134267e+00	-3.086521e+01
+	Energy of MO:	1	occ	-5.133876e-01	-1.397010e+01
+	Energy of MO:	2	occ	-5.038063e-01	-1.370938e+01
+	Energy of MO:	3	occ	-4.905504e-01	-1.334866e+01
+	Energy of MO:	4	unocc	1.514038e-01	4.119940e+00
+	Energy of MO:	5	unocc	1.756624e-01	4.780056e+00
+	Energy of MO:	6	unocc	1.812528e-01	4.932179e+00
+	Energy of MO:	7	unocc	1.863722e-01	5.071486e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727423e+00	-1.830640e+02
+	Electronic energy(SCF):	-6.726506e+00	-1.830390e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.540386e+00	2.051860e+02
+	Core repulsion energy:	7.543895e+00	2.052815e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	2.213048e-03	-5.019711e-03	-2.536924e-03	6.044093e-03		5.625009e-03	-1.275883e-02	-6.448218e-03	1.536255e-02
+	Total Dipole moment(SCF):	-2.720708e-02	1.738877e-03	-4.288782e-02	5.081942e-02		-6.915352e-02	4.419785e-03	-1.090100e-01	1.291701e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	4.945965e-03	-9.377717e-03	-7.387466e-03	1.292203e-02		1.257139e-02	-2.383578e-02	-1.877707e-02	3.284453e-02
+	Electronic Dipole moment(SCF):	-8.630449e-02	8.538492e-03	-1.107325e-01	1.406523e-01		-2.193642e-01	2.170269e-02	-2.814540e-01	3.575024e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-2.732916e-03	4.358007e-03	4.850543e-03	7.070277e-03		-6.946381e-03	1.107695e-02	1.232885e-02	1.797086e-02
+	Core Dipole moment:		5.909741e-02	-6.799616e-03	6.784468e-02	9.023103e-02		1.502107e-01	-1.728290e-02	1.724440e-01	2.293445e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.466000e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.637106e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.650223e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.646391e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.726279e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.481392e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.249968e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.462297e-02
+	Mulliken charge:	0	3	H	1.000000e+00	9.297669e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.803985e-02
 
 
-actual energy change          = -1.783516e-05
-expected energy change        = -3.419915e-06
-actual/expected energy change = 1.251050
+actual energy change          = -2.012263e-04
+expected energy change        = -1.305959e-04
+actual/expected energy change = 1.540831
 
 	====== Optimization Logs ======
-	Energy difference:  -1.783516e-05 [a.u.]
-	Max gradient:  1.318903e-03 [a.u.]
-	Rms gradient:  6.769443e-04 [a.u.]
+	Energy difference:  -2.012263e-04 [a.u.]
+	Max gradient:  9.314300e-03 [a.u.]
+	Rms gradient:  4.864654e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 19
 
-Eigenvalues of the raw Hessian:
-1.325894e-01,	2.834516e-01,	8.660369e-01,	1.736766e+00,	2.672460e+00,	3.690289e+00
-5.911699e+00,	9.643846e+00,	1.136012e+01,	9.716477e+01,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-3.551851e-01,	2.896411e-01,	9.230030e-01,	1.739694e+00,	2.758614e+00,	3.692257e+00
-6.168232e+00,	9.651297e+00,	1.136949e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000002
-2nd lowest eigenvalue of the augmented Hessian = 0.289641
-3rd lowest eigenvalue of the augmented Hessian = 0.355181
-Calculated RFO step size                       = 0.000969
+Lowest eigenvalue of the augmented Hessian     = -0.000406
+2nd lowest eigenvalue of the augmented Hessian = 0.114093
+3rd lowest eigenvalue of the augmented Hessian = 0.316328
+Calculated RFO step size                       = 0.034938
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.595734)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.381004)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.437093)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.139160)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	9.180091e-04	-2.444685e-02	-2.930226e-01		4.857895e-04	-1.293672e-02	-1.550609e-01
-	Atom coordinates:	1	H	1.339305e+00	1.300540e+00	4.954122e-01		7.087298e-01	6.882161e-01	2.621609e-01
-	Atom coordinates:	2	H	-9.715769e-01	-9.805603e-01	1.228324e+00		-5.141363e-01	-5.188901e-01	6.500010e-01
-	Atom coordinates:	3	H	-1.376380e+00	9.614505e-01	-1.431355e+00		-7.283488e-01	5.087777e-01	-7.574405e-01
-	Atom coordinates:	4	H	1.007733e+00	-1.370367e+00	-1.454447e+00		5.332695e-01	-7.251669e-01	-7.696604e-01
+	Atom coordinates:	0	C	-2.242645e-02	-2.792219e-02	-3.091138e-01		-1.186757e-02	-1.477579e-02	-1.635760e-01
+	Atom coordinates:	1	H	1.342225e+00	1.319888e+00	4.289457e-01		7.102750e-01	6.984546e-01	2.269883e-01
+	Atom coordinates:	2	H	-9.401044e-01	-1.014595e+00	1.208166e+00		-4.974818e-01	-5.369004e-01	6.393337e-01
+	Atom coordinates:	3	H	-1.396972e+00	1.025853e+00	-1.400569e+00		-7.392459e-01	5.428583e-01	-7.411492e-01
+	Atom coordinates:	4	H	1.017278e+00	-1.416608e+00	-1.382518e+00		5.383202e-01	-7.496367e-01	-7.315968e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	6.296188e-04	-2.389077e-02	-2.923928e-01		3.331799e-04	-1.264245e-02	-1.547276e-01
+	Center of Mass:	-1.538124e-02	-2.627434e-02	-3.034290e-01		-8.139400e-03	-1.390378e-02	-1.605677e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	6.296968e-04	-2.389092e-02	-2.923930e-01		3.332212e-04	-1.264253e-02	-1.547277e-01
+	Center of Core:	-1.538314e-02	-2.627478e-02	-3.034305e-01		-8.140409e-03	-1.390402e-02	-1.605685e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133819e+00	-3.085303e+01
-	Energy of MO:	1	occ	-5.048287e-01	-1.373720e+01
-	Energy of MO:	2	occ	-5.031140e-01	-1.369054e+01
-	Energy of MO:	3	occ	-5.000940e-01	-1.360836e+01
-	Energy of MO:	4	unocc	1.515882e-01	4.124959e+00
-	Energy of MO:	5	unocc	1.800261e-01	4.898799e+00
-	Energy of MO:	6	unocc	1.813472e-01	4.934749e+00
-	Energy of MO:	7	unocc	1.820695e-01	4.954404e+00
+	Energy of MO:	0	occ	-1.133644e+00	-3.084827e+01
+	Energy of MO:	1	occ	-5.109557e-01	-1.390392e+01
+	Energy of MO:	2	occ	-5.036086e-01	-1.370400e+01
+	Energy of MO:	3	occ	-4.929239e-01	-1.341325e+01
+	Energy of MO:	4	unocc	1.513197e-01	4.117653e+00
+	Energy of MO:	5	unocc	1.764375e-01	4.801146e+00
+	Energy of MO:	6	unocc	1.816230e-01	4.942252e+00
+	Energy of MO:	7	unocc	1.849974e-01	5.034076e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727424e+00	-1.830640e+02
+	Electronic energy(SCF):	-6.726805e+00	-1.830471e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.540611e+00	2.051921e+02
+	Core repulsion energy:	7.539317e+00	2.051569e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	2.106653e-03	-4.939128e-03	-2.411583e-03	5.886316e-03		5.354580e-03	-1.255401e-02	-6.129635e-03	1.496152e-02
+	Total Dipole moment(SCF):	-2.587617e-02	1.110296e-02	-3.592165e-02	4.564226e-02		-6.577067e-02	2.822091e-02	-9.130374e-02	1.160111e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	4.390201e-03	-9.342352e-03	-7.398489e-03	1.270004e-02		1.115878e-02	-2.374589e-02	-1.880509e-02	3.228029e-02
+	Electronic Dipole moment(SCF):	-8.166196e-02	-1.945171e-03	-8.093536e-02	1.149913e-01		-2.075640e-01	-4.944133e-03	-2.057172e-01	2.922787e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-2.283547e-03	4.403223e-03	4.986906e-03	7.033647e-03		-5.804200e-03	1.119188e-02	1.267545e-02	1.787775e-02
+	Core Dipole moment:		5.578580e-02	1.304813e-02	4.501371e-02	7.285975e-02		1.417934e-01	3.316504e-02	1.144135e-01	1.851910e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.465898e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.635373e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.651077e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.647904e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.724629e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.476053e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.283520e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.566082e-02
+	Mulliken charge:	0	3	H	1.000000e+00	9.171591e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.739338e-02
 
 
-actual energy change          = -1.490839e-06
-expected energy change        = -7.699636e-07
-actual/expected energy change = 1.936246
+actual energy change          = -2.987944e-04
+expected energy change        = -2.032416e-04
+actual/expected energy change = 1.470144
 
 	====== Optimization Logs ======
-	Energy difference:  -1.490839e-06 [a.u.]
-	Max gradient:  1.350123e-03 [a.u.]
-	Rms gradient:  7.482216e-04 [a.u.]
+	Energy difference:  -2.987944e-04 [a.u.]
+	Max gradient:  7.716812e-03 [a.u.]
+	Rms gradient:  3.899966e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 20
 
-Eigenvalues of the raw Hessian:
-9.157574e-02,	3.571761e-01,	6.020162e-01,	1.599110e+00,	2.086541e+00,	2.844872e+00
-3.727834e+00,	9.448093e+00,	1.102833e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-9.157594e-02,	3.571953e-01,	6.020224e-01,	1.599119e+00,	2.086543e+00,	2.844875e+00
-3.727880e+00,	9.448095e+00,	1.102837e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000028
-2nd lowest eigenvalue of the augmented Hessian = 0.091599
-3rd lowest eigenvalue of the augmented Hessian = 0.357195
-Calculated RFO step size                       = 0.016093
+Lowest eigenvalue of the augmented Hessian     = -0.000403
+2nd lowest eigenvalue of the augmented Hessian = 0.108593
+3rd lowest eigenvalue of the augmented Hessian = 0.190564
+Calculated RFO step size                       = 0.049130
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.466442)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.176627)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.386828)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.992265)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.906585e-03	-2.465445e-02	-2.932567e-01		-1.008921e-03	-1.304657e-02	-1.551848e-01
-	Atom coordinates:	1	H	1.334466e+00	1.303819e+00	4.972084e-01		7.061690e-01	6.899511e-01	2.631113e-01
-	Atom coordinates:	2	H	-9.641330e-01	-9.850777e-01	1.230869e+00		-5.101972e-01	-5.212807e-01	6.513479e-01
-	Atom coordinates:	3	H	-1.369489e+00	9.648037e-01	-1.436229e+00		-7.247023e-01	5.105521e-01	-7.600196e-01
-	Atom coordinates:	4	H	1.001063e+00	-1.372274e+00	-1.453681e+00		5.297395e-01	-7.261760e-01	-7.692549e-01
+	Atom coordinates:	0	C	-1.483441e-02	-2.925194e-02	-3.016966e-01		-7.850031e-03	-1.547946e-02	-1.596510e-01
+	Atom coordinates:	1	H	1.345270e+00	1.318342e+00	4.512953e-01		7.118862e-01	6.976364e-01	2.388152e-01
+	Atom coordinates:	2	H	-9.342945e-01	-1.004428e+00	1.220548e+00		-4.944073e-01	-5.315204e-01	6.458861e-01
+	Atom coordinates:	3	H	-1.397313e+00	1.009535e+00	-1.422691e+00		-7.394264e-01	5.342229e-01	-7.528557e-01
+	Atom coordinates:	4	H	1.001172e+00	-1.407580e+00	-1.402544e+00		5.297976e-01	-7.448594e-01	-7.421946e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.307636e-03	-2.403315e-02	-2.925534e-01		-6.919710e-04	-1.271779e-02	-1.548126e-01
+	Center of Mass:	-1.017422e-02	-2.718635e-02	-2.983419e-01		-5.383963e-03	-1.438640e-02	-1.578757e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.307798e-03	-2.403332e-02	-2.925536e-01		-6.920568e-04	-1.271788e-02	-1.548127e-01
+	Center of Core:	-1.017548e-02	-2.718691e-02	-2.983428e-01		-5.384631e-03	-1.438669e-02	-1.578762e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.134054e+00	-3.085942e+01
-	Energy of MO:	1	occ	-5.038379e-01	-1.371024e+01
-	Energy of MO:	2	occ	-5.034759e-01	-1.370039e+01
-	Energy of MO:	3	occ	-5.009134e-01	-1.363066e+01
-	Energy of MO:	4	unocc	1.516552e-01	4.126781e+00
-	Energy of MO:	5	unocc	1.803409e-01	4.907364e+00
-	Energy of MO:	6	unocc	1.815999e-01	4.941624e+00
-	Energy of MO:	7	unocc	1.816641e-01	4.943372e+00
+	Energy of MO:	0	occ	-1.132666e+00	-3.082167e+01
+	Energy of MO:	1	occ	-5.076188e-01	-1.381312e+01
+	Energy of MO:	2	occ	-5.026925e-01	-1.367907e+01
+	Energy of MO:	3	occ	-4.966454e-01	-1.351452e+01
+	Energy of MO:	4	unocc	1.511100e-01	4.111945e+00
+	Energy of MO:	5	unocc	1.777778e-01	4.837619e+00
+	Energy of MO:	6	unocc	1.816290e-01	4.942417e+00
+	Energy of MO:	7	unocc	1.832161e-01	4.985605e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727441e+00	-1.830645e+02
+	Electronic energy(SCF):	-6.727087e+00	-1.830548e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.542312e+00	2.052384e+02
+	Core repulsion energy:	7.532138e+00	2.049616e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-4.099054e-05	-3.939686e-03	-6.123945e-04	3.987208e-03		-1.041876e-04	-1.001368e-02	-1.556552e-03	1.013447e-02
+	Total Dipole moment(SCF):	-2.338550e-02	2.096362e-02	-2.920432e-02	4.288645e-02		-5.944001e-02	5.328423e-02	-7.423000e-02	1.090065e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-4.783619e-03	-8.859298e-03	-6.181649e-03	1.181452e-02		-1.215875e-02	-2.251809e-02	-1.571219e-02	3.002953e-02
+	Electronic Dipole moment(SCF):	-6.028609e-02	4.607744e-03	-5.576786e-02	8.225386e-02		-1.532320e-01	1.171172e-02	-1.417478e-01	2.090685e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		4.742629e-03	4.919613e-03	5.569255e-03	8.815425e-03		1.205456e-02	1.250441e-02	1.415564e-02	2.240658e-02
+	Core Dipole moment:		3.690059e-02	1.635588e-02	2.656354e-02	4.831967e-02		9.379196e-02	4.157251e-02	6.751780e-02	1.228164e-01
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.464954e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.610103e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.672123e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.671349e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.695963e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.471064e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.407860e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.587416e-02
+	Mulliken charge:	0	3	H	1.000000e+00	9.040372e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.674997e-02
 
 
-actual energy change          = -1.697646e-05
-expected energy change        = -1.406886e-05
-actual/expected energy change = 1.206669
+actual energy change          = -2.820367e-04
+expected energy change        = -2.013955e-04
+actual/expected energy change = 1.400412
 
 	====== Optimization Logs ======
-	Energy difference:  -1.697646e-05 [a.u.]
-	Max gradient:  1.342642e-03 [a.u.]
-	Rms gradient:  7.479773e-04 [a.u.]
+	Energy difference:  -2.820367e-04 [a.u.]
+	Max gradient:  7.230639e-03 [a.u.]
+	Rms gradient:  3.803397e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 21
 
-Eigenvalues of the raw Hessian:
-8.010670e-02,	3.574026e-01,	5.633410e-01,	1.542836e+00,	2.089807e+00,	2.849181e+00
-3.727397e+00,	9.448332e+00,	1.102757e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-8.012314e-02,	3.627883e-01,	5.651037e-01,	1.545662e+00,	2.090236e+00,	2.850295e+00
-3.741066e+00,	9.448959e+00,	1.103661e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000007
-2nd lowest eigenvalue of the augmented Hessian = 0.080125
-3rd lowest eigenvalue of the augmented Hessian = 0.362788
-Calculated RFO step size                       = 0.005573
-Trust radius is 0.300000
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000005
-2nd lowest eigenvalue of the augmented Hessian = 0.080125
-3rd lowest eigenvalue of the augmented Hessian = 0.362789
-Calculated RFO step size                       = 0.005170
+Lowest eigenvalue of the augmented Hessian     = -0.000244
+2nd lowest eigenvalue of the augmented Hessian = 0.086559
+3rd lowest eigenvalue of the augmented Hessian = 0.189289
+Calculated RFO step size                       = 0.040659
 Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-2.541481e-03	-2.424753e-02	-2.913489e-01		-1.344894e-03	-1.283124e-02	-1.541752e-01
-	Atom coordinates:	1	H	1.332850e+00	1.307808e+00	4.969058e-01		7.053136e-01	6.920621e-01	2.629512e-01
-	Atom coordinates:	2	H	-9.616022e-01	-9.903083e-01	1.232612e+00		-5.088579e-01	-5.240486e-01	6.522701e-01
-	Atom coordinates:	3	H	-1.367853e+00	9.696805e-01	-1.439735e+00		-7.238366e-01	5.131328e-01	-7.618750e-01
-	Atom coordinates:	4	H	9.991471e-01	-1.376316e+00	-1.453523e+00		5.287259e-01	-7.283152e-01	-7.691712e-01
+	Atom coordinates:	0	C	-5.666288e-03	-2.367882e-02	-2.985058e-01		-2.998470e-03	-1.253029e-02	-1.579625e-01
+	Atom coordinates:	1	H	1.345809e+00	1.315057e+00	4.700477e-01		7.121712e-01	6.958983e-01	2.487385e-01
+	Atom coordinates:	2	H	-9.303187e-01	-9.961748e-01	1.230271e+00		-4.923034e-01	-5.271530e-01	6.510315e-01
+	Atom coordinates:	3	H	-1.397169e+00	9.933488e-01	-1.438170e+00		-7.393502e-01	5.256576e-01	-7.610468e-01
+	Atom coordinates:	4	H	9.873459e-01	-1.401936e+00	-1.418732e+00		5.224809e-01	-7.418726e-01	-7.507608e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.743081e-03	-2.375406e-02	-2.912449e-01		-9.223988e-04	-1.257011e-02	-1.541202e-01
+	Center of Mass:	-3.886237e-03	-2.336401e-02	-2.961535e-01		-2.056508e-03	-1.236370e-02	-1.567177e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.743297e-03	-2.375420e-02	-2.912449e-01		-9.225132e-04	-1.257018e-02	-1.541202e-01
+	Center of Core:	-3.886719e-03	-2.336410e-02	-2.961541e-01		-2.056763e-03	-1.236375e-02	-1.567180e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133247e+00	-3.083747e+01
-	Energy of MO:	1	occ	-5.035557e-01	-1.370256e+01
-	Energy of MO:	2	occ	-5.026263e-01	-1.367727e+01
-	Energy of MO:	3	occ	-5.014387e-01	-1.364495e+01
-	Energy of MO:	4	unocc	1.514459e-01	4.121087e+00
-	Energy of MO:	5	unocc	1.805060e-01	4.911856e+00
-	Energy of MO:	6	unocc	1.810765e-01	4.927383e+00
-	Energy of MO:	7	unocc	1.814946e-01	4.938759e+00
+	Energy of MO:	0	occ	-1.132203e+00	-3.080907e+01
+	Energy of MO:	1	occ	-5.050389e-01	-1.374292e+01
+	Energy of MO:	2	occ	-5.015584e-01	-1.364821e+01
+	Energy of MO:	3	occ	-5.001112e-01	-1.360883e+01
+	Energy of MO:	4	unocc	1.510204e-01	4.109508e+00
+	Energy of MO:	5	unocc	1.793557e-01	4.880556e+00
+	Energy of MO:	6	unocc	1.810839e-01	4.927584e+00
+	Energy of MO:	7	unocc	1.819793e-01	4.951947e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727456e+00	-1.830649e+02
+	Electronic energy(SCF):	-6.727251e+00	-1.830593e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.536446e+00	2.050788e+02
+	Core repulsion energy:	7.528750e+00	2.048694e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-1.892956e-03	-3.643772e-03	-4.829856e-04	4.134445e-03		-4.811416e-03	-9.261547e-03	-1.227627e-03	1.050871e-02
+	Total Dipole moment(SCF):	-1.953634e-02	2.619178e-02	-2.428749e-02	4.071314e-02		-4.965644e-02	6.657288e-02	-6.173265e-02	1.034825e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-8.214890e-03	-7.551182e-03	-1.306539e-03	1.123440e-02		-2.088017e-02	-1.919319e-02	-3.320891e-03	2.855501e-02
+	Electronic Dipole moment(SCF):	-3.363123e-02	2.369904e-02	-4.291378e-02	5.944995e-02		-8.548208e-02	6.023696e-02	-1.090760e-01	1.511067e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		6.321934e-03	3.907410e-03	8.235530e-04	7.477496e-03		1.606876e-02	9.931647e-03	2.093263e-03	1.900590e-02
+	Core Dipole moment:		1.409489e-02	2.492739e-03	1.862629e-02	2.349082e-02		3.582564e-02	6.335912e-03	4.734332e-02	5.970771e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.466467e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.615313e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.696953e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.677228e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.675174e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.469157e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.567347e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.534731e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.958077e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.631414e-02
 
 
-actual energy change          = -1.494535e-05
-expected energy change        = -2.291855e-06
-actual/expected energy change = 1.434923
+actual energy change          = -1.642370e-04
+expected energy change        = -1.222423e-04
+actual/expected energy change = 1.343537
 
 	====== Optimization Logs ======
-	Energy difference:  -1.494535e-05 [a.u.]
-	Max gradient:  7.655377e-04 [a.u.]
-	Rms gradient:  4.333216e-04 [a.u.]
+	Energy difference:  -1.642370e-04 [a.u.]
+	Max gradient:  9.865780e-03 [a.u.]
+	Rms gradient:  3.980845e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 22
 
-Eigenvalues of the raw Hessian:
-7.726944e-02,	2.699070e-01,	3.743027e-01,	8.633592e-01,	1.676156e+00,	2.772882e+00
-3.743542e+00,	9.337343e+00,	1.090331e+01,	9.924260e+02,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-7.802397e-02,	2.765662e-01,	3.756509e-01,	8.724166e-01,	1.677072e+00,	2.774480e+00
-3.749270e+00,	9.338626e+00,	1.090913e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000005
-2nd lowest eigenvalue of the augmented Hessian = 0.078025
-3rd lowest eigenvalue of the augmented Hessian = 0.276569
-Calculated RFO step size                       = 0.004567
+Lowest eigenvalue of the augmented Hessian     = -0.000111
+2nd lowest eigenvalue of the augmented Hessian = 0.082629
+3rd lowest eigenvalue of the augmented Hessian = 0.189279
+Calculated RFO step size                       = 0.020935
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.366513)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.202895)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.291787)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.842665)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-2.150043e-03	-2.352003e-02	-2.907336e-01		-1.137754e-03	-1.244626e-02	-1.538496e-01
-	Atom coordinates:	1	H	1.333101e+00	1.309816e+00	4.965972e-01		7.054466e-01	6.931248e-01	2.627879e-01
-	Atom coordinates:	2	H	-9.611856e-01	-9.927748e-01	1.232026e+00		-5.086375e-01	-5.253538e-01	6.519602e-01
-	Atom coordinates:	3	H	-1.368133e+00	9.714001e-01	-1.440424e+00		-7.239850e-01	5.140428e-01	-7.622397e-01
-	Atom coordinates:	4	H	9.983680e-01	-1.378305e+00	-1.452555e+00		5.283136e-01	-7.293675e-01	-7.686588e-01
+	Atom coordinates:	0	C	-2.431665e-04	-1.724699e-02	-2.975907e-01		-1.286782e-04	-9.126716e-03	-1.574782e-01
+	Atom coordinates:	1	H	1.345922e+00	1.312988e+00	4.779915e-01		7.122314e-01	6.948035e-01	2.529422e-01
+	Atom coordinates:	2	H	-9.305134e-01	-9.923149e-01	1.233749e+00		-4.924065e-01	-5.251104e-01	6.528718e-01
+	Atom coordinates:	3	H	-1.395302e+00	9.821476e-01	-1.442560e+00		-7.383617e-01	5.197301e-01	-7.633699e-01
+	Atom coordinates:	4	H	9.801356e-01	-1.398958e+00	-1.426679e+00		5.186654e-01	-7.402965e-01	-7.549658e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.474612e-03	-2.325510e-02	-2.908229e-01		-7.803310e-04	-1.230607e-02	-1.538968e-01
+	Center of Mass:	-1.667764e-04	-1.895273e-02	-2.955258e-01		-8.825425e-05	-1.002935e-02	-1.563855e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.474795e-03	-2.325517e-02	-2.908228e-01		-7.804278e-04	-1.230611e-02	-1.538968e-01
+	Center of Core:	-1.667970e-04	-1.895227e-02	-2.955264e-01		-8.826519e-05	-1.002911e-02	-1.563858e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.132913e+00	-3.082838e+01
-	Energy of MO:	1	occ	-5.032930e-01	-1.369541e+01
-	Energy of MO:	2	occ	-5.023773e-01	-1.367049e+01
-	Energy of MO:	3	occ	-5.016987e-01	-1.365203e+01
-	Energy of MO:	4	unocc	1.513591e-01	4.118724e+00
-	Energy of MO:	5	unocc	1.805920e-01	4.914198e+00
-	Energy of MO:	6	unocc	1.809198e-01	4.923117e+00
-	Energy of MO:	7	unocc	1.813460e-01	4.934715e+00
+	Energy of MO:	0	occ	-1.132448e+00	-3.081572e+01
+	Energy of MO:	1	occ	-5.038830e-01	-1.371147e+01
+	Energy of MO:	2	occ	-5.023255e-01	-1.366908e+01
+	Energy of MO:	3	occ	-5.007212e-01	-1.362543e+01
+	Energy of MO:	4	unocc	1.511267e-01	4.112399e+00
+	Energy of MO:	5	unocc	1.804268e-01	4.909704e+00
+	Energy of MO:	6	unocc	1.804869e-01	4.911338e+00
+	Energy of MO:	7	unocc	1.816643e-01	4.943376e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727460e+00	-1.830650e+02
+	Electronic energy(SCF):	-6.727329e+00	-1.830614e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.534016e+00	2.050127e+02
+	Core repulsion energy:	7.530541e+00	2.049181e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-1.932023e-03	-2.375826e-03	-4.414134e-04	3.093883e-03		-4.910713e-03	-6.038750e-03	-1.121961e-03	7.863867e-03
+	Total Dipole moment(SCF):	-1.495148e-02	2.680596e-02	-1.961988e-02	3.642864e-02		-3.800287e-02	6.813397e-02	-4.986876e-02	9.259238e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-7.280254e-03	-4.473565e-03	2.657292e-04	8.549005e-03		-1.850456e-02	-1.137067e-02	6.754163e-04	2.172941e-02
+	Electronic Dipole moment(SCF):	-1.555635e-02	4.031239e-02	-3.596980e-02	5.622202e-02		-3.954031e-02	1.024639e-01	-9.142614e-02	1.429021e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		5.348231e-03	2.097739e-03	-7.071426e-04	5.788275e-03		1.359385e-02	5.331921e-03	-1.797378e-03	1.471233e-02
+	Core Dipole moment:		6.048767e-04	-1.350643e-02	1.634993e-02	2.121579e-02		1.537444e-03	-3.432992e-02	4.155738e-02	5.392516e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.467093e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.631859e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.694784e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.679302e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.664985e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.468341e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.683268e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.484932e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.915851e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.599358e-02
 
 
-actual energy change          = -3.458361e-06
-expected energy change        = -2.466723e-06
-actual/expected energy change = 1.402006
+actual energy change          = -7.765212e-05
+expected energy change        = -5.530420e-05
+actual/expected energy change = 1.404091
 
 	====== Optimization Logs ======
-	Energy difference:  -3.458361e-06 [a.u.]
-	Max gradient:  1.103017e-03 [a.u.]
-	Rms gradient:  4.288437e-04 [a.u.]
+	Energy difference:  -7.765212e-05 [a.u.]
+	Max gradient:  7.708060e-03 [a.u.]
+	Rms gradient:  3.376026e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 23
 
-Eigenvalues of the raw Hessian:
-7.829087e-02,	1.559709e-01,	3.773629e-01,	1.000601e+00,	1.632996e+00,	2.635321e+00
-3.747770e+00,	9.264914e+00,	1.090486e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-7.838271e-02,	1.560923e-01,	3.775119e-01,	1.000701e+00,	1.633179e+00,	2.635859e+00
-3.748478e+00,	9.265221e+00,	1.090507e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000003
-2nd lowest eigenvalue of the augmented Hessian = 0.078383
-3rd lowest eigenvalue of the augmented Hessian = 0.156095
-Calculated RFO step size                       = 0.004443
-Trust radius is 0.300000
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000001
-2nd lowest eigenvalue of the augmented Hessian = 0.078383
-3rd lowest eigenvalue of the augmented Hessian = 0.156092
-Calculated RFO step size                       = 0.002546
+Lowest eigenvalue of the augmented Hessian     = -0.000074
+2nd lowest eigenvalue of the augmented Hessian = 0.087622
+3rd lowest eigenvalue of the augmented Hessian = 0.176286
+Calculated RFO step size                       = 0.013834
 Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-3.761630e-04	-2.141071e-02	-2.911776e-01		-1.990569e-04	-1.133006e-02	-1.540845e-01
-	Atom coordinates:	1	H	1.335050e+00	1.312309e+00	4.960581e-01		7.064781e-01	6.944439e-01	2.625026e-01
-	Atom coordinates:	2	H	-9.615200e-01	-9.956835e-01	1.227866e+00		-5.088145e-01	-5.268930e-01	6.497588e-01
-	Atom coordinates:	3	H	-1.369746e+00	9.717119e-01	-1.439018e+00		-7.248384e-01	5.142078e-01	-7.614953e-01
-	Atom coordinates:	4	H	9.965922e-01	-1.380310e+00	-1.448818e+00		5.273739e-01	-7.304286e-01	-7.666816e-01
+	Atom coordinates:	0	C	1.934574e-03	-1.223892e-02	-2.964681e-01		1.023733e-03	-6.476555e-03	-1.568841e-01
+	Atom coordinates:	1	H	1.347029e+00	1.312597e+00	4.798995e-01		7.128171e-01	6.945967e-01	2.539519e-01
+	Atom coordinates:	2	H	-9.337028e-01	-9.905700e-01	1.234153e+00		-4.940942e-01	-5.241870e-01	6.530858e-01
+	Atom coordinates:	3	H	-1.391656e+00	9.729787e-01	-1.441381e+00		-7.364327e-01	5.148781e-01	-7.627459e-01
+	Atom coordinates:	4	H	9.763952e-01	-1.396151e+00	-1.431293e+00		5.166861e-01	-7.388112e-01	-7.574076e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-2.579923e-04	-2.180843e-02	-2.911274e-01		-1.365236e-04	-1.154052e-02	-1.540580e-01
+	Center of Mass:	1.326833e-03	-1.551793e-02	-2.947559e-01		7.021295e-04	-8.211732e-03	-1.559781e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-2.580243e-04	-2.180832e-02	-2.911274e-01		-1.365406e-04	-1.154046e-02	-1.540580e-01
+	Center of Core:	1.326997e-03	-1.551704e-02	-2.947564e-01		7.022166e-04	-8.211262e-03	-1.559783e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.132920e+00	-3.082857e+01
-	Energy of MO:	1	occ	-5.028480e-01	-1.368330e+01
-	Energy of MO:	2	occ	-5.023787e-01	-1.367053e+01
-	Energy of MO:	3	occ	-5.021501e-01	-1.366431e+01
-	Energy of MO:	4	unocc	1.513620e-01	4.118804e+00
-	Energy of MO:	5	unocc	1.808182e-01	4.920354e+00
-	Energy of MO:	6	unocc	1.809041e-01	4.922691e+00
-	Energy of MO:	7	unocc	1.811418e-01	4.929159e+00
+	Energy of MO:	0	occ	-1.133023e+00	-3.083137e+01
+	Energy of MO:	1	occ	-5.035717e-01	-1.370299e+01
+	Energy of MO:	2	occ	-5.033280e-01	-1.369636e+01
+	Energy of MO:	3	occ	-5.004903e-01	-1.361914e+01
+	Energy of MO:	4	unocc	1.513249e-01	4.117793e+00
+	Energy of MO:	5	unocc	1.800953e-01	4.900681e+00
+	Energy of MO:	6	unocc	1.810949e-01	4.927882e+00
+	Energy of MO:	7	unocc	1.817377e-01	4.945373e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727463e+00	-1.830651e+02
+	Electronic energy(SCF):	-6.727381e+00	-1.830628e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.534068e+00	2.050141e+02
+	Core repulsion energy:	7.534746e+00	2.050325e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-9.515196e-05	2.048759e-03	4.644217e-05	2.051493e-03		-2.418522e-04	5.207426e-03	1.180442e-04	5.214376e-03
+	Total Dipole moment(SCF):	-9.285318e-03	2.519612e-02	-1.316628e-02	2.990673e-02		-2.360093e-02	6.404216e-02	-3.346535e-02	7.601534e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.030857e-03	5.197932e-03	-3.509103e-04	5.310772e-03		-2.620179e-03	1.321183e-02	-8.919252e-04	1.349864e-02
+	Electronic Dipole moment(SCF):	-4.473064e-03	5.116014e-02	-2.672376e-02	5.789238e-02		-1.136940e-02	1.300361e-01	-6.792504e-02	1.471478e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		9.357054e-04	-3.149173e-03	3.973525e-04	3.309188e-03		2.378326e-03	-8.004401e-03	1.009969e-03	8.411118e-03
+	Core Dipole moment:		-4.812253e-03	-2.596402e-02	1.355748e-02	2.968322e-02		-1.223153e-02	-6.599397e-02	3.445969e-02	7.544723e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.467015e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.680059e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.656908e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.683517e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.649666e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.467252e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.763810e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.468979e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.875514e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.564221e-02
 
 
-actual energy change          = -3.821128e-06
-expected energy change        = -3.780552e-07
-actual/expected energy change = 1.267018
+actual energy change          = -5.182578e-05
+expected energy change        = -3.697652e-05
+actual/expected energy change = 1.401586
 
 	====== Optimization Logs ======
-	Energy difference:  -3.821128e-06 [a.u.]
-	Max gradient:  3.141236e-04 [a.u.]
-	Rms gradient:  1.762282e-04 [a.u.]
+	Energy difference:  -5.182578e-05 [a.u.]
+	Max gradient:  4.808833e-03 [a.u.]
+	Rms gradient:  2.545227e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 24
 
-Eigenvalues of the raw Hessian:
-7.995541e-02,	9.584824e-02,	3.266228e-01,	8.177650e-01,	1.496840e+00,	2.476141e+00
-3.727043e+00,	9.161862e+00,	1.090562e+01,	8.266259e+02,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-8.205360e-02,	1.334563e-01,	3.468298e-01,	8.390938e-01,	1.511754e+00,	2.502597e+00
-3.729876e+00,	9.185864e+00,	1.090677e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.082054
-3rd lowest eigenvalue of the augmented Hessian = 0.133456
-Calculated RFO step size                       = 0.000555
+Lowest eigenvalue of the augmented Hessian     = -0.000048
+2nd lowest eigenvalue of the augmented Hessian = 0.092782
+3rd lowest eigenvalue of the augmented Hessian = 0.155379
+Calculated RFO step size                       = 0.010979
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.444289)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.172749)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.013561)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.534845)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-3.518074e-04	-2.144541e-02	-2.911754e-01		-1.861685e-04	-1.134842e-02	-1.540834e-01
-	Atom coordinates:	1	H	1.334997e+00	1.312370e+00	4.957541e-01		7.064502e-01	6.944762e-01	2.623418e-01
-	Atom coordinates:	2	H	-9.615709e-01	-9.959022e-01	1.227734e+00		-5.088414e-01	-5.270087e-01	6.496889e-01
-	Atom coordinates:	3	H	-1.369633e+00	9.718585e-01	-1.438864e+00		-7.247788e-01	5.142854e-01	-7.614141e-01
-	Atom coordinates:	4	H	9.965587e-01	-1.380264e+00	-1.448538e+00		5.273561e-01	-7.304044e-01	-7.665332e-01
+	Atom coordinates:	0	C	9.767657e-04	-1.039806e-02	-2.946307e-01		5.168821e-04	-5.502416e-03	-1.559118e-01
+	Atom coordinates:	1	H	1.348933e+00	1.313692e+00	4.784628e-01		7.138248e-01	6.951760e-01	2.531916e-01
+	Atom coordinates:	2	H	-9.380374e-01	-9.898745e-01	1.233673e+00		-4.963880e-01	-5.238190e-01	6.528316e-01
+	Atom coordinates:	3	H	-1.387371e+00	9.666688e-01	-1.438155e+00		-7.341653e-01	5.115391e-01	-7.610389e-01
+	Atom coordinates:	4	H	9.754986e-01	-1.393472e+00	-1.434439e+00		5.162116e-01	-7.373936e-01	-7.590725e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-2.412880e-04	-2.183222e-02	-2.911259e-01		-1.276841e-04	-1.155312e-02	-1.540572e-01
+	Center of Mass:	6.699171e-04	-1.425537e-02	-2.934957e-01		3.545049e-04	-7.543616e-03	-1.553112e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-2.413179e-04	-2.183212e-02	-2.911259e-01		-1.276999e-04	-1.155306e-02	-1.540572e-01
+	Center of Core:	6.700002e-04	-1.425432e-02	-2.934960e-01		3.545488e-04	-7.543064e-03	-1.553114e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.132954e+00	-3.082950e+01
-	Energy of MO:	1	occ	-5.028220e-01	-1.368259e+01
-	Energy of MO:	2	occ	-5.023881e-01	-1.367078e+01
-	Energy of MO:	3	occ	-5.021927e-01	-1.366547e+01
-	Energy of MO:	4	unocc	1.513711e-01	4.119050e+00
-	Energy of MO:	5	unocc	1.808415e-01	4.920986e+00
-	Energy of MO:	6	unocc	1.809120e-01	4.922906e+00
-	Energy of MO:	7	unocc	1.811334e-01	4.928931e+00
+	Energy of MO:	0	occ	-1.133511e+00	-3.084465e+01
+	Energy of MO:	1	occ	-5.040711e-01	-1.371658e+01
+	Energy of MO:	2	occ	-5.030393e-01	-1.368850e+01
+	Energy of MO:	3	occ	-5.006690e-01	-1.362401e+01
+	Energy of MO:	4	unocc	1.514844e-01	4.122135e+00
+	Energy of MO:	5	unocc	1.800963e-01	4.900709e+00
+	Energy of MO:	6	unocc	1.812697e-01	4.932640e+00
+	Energy of MO:	7	unocc	1.818677e-01	4.948912e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727464e+00	-1.830651e+02
+	Electronic energy(SCF):	-6.727413e+00	-1.830637e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.534317e+00	2.050208e+02
+	Core repulsion energy:	7.538313e+00	2.051296e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-2.202296e-04	2.046244e-03	1.980370e-04	2.067568e-03		-5.597680e-04	5.201035e-03	5.033600e-04	5.255233e-03
+	Total Dipole moment(SCF):	-3.980632e-03	2.239541e-02	-6.387774e-03	2.362633e-02		-1.011776e-02	5.692348e-02	-1.623610e-02	6.005216e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.095350e-03	5.109102e-03	-1.939410e-04	5.228798e-03		-2.784104e-03	1.298604e-02	-4.929489e-04	1.329028e-02
+	Electronic Dipole moment(SCF):	-1.550927e-03	5.293857e-02	-1.537475e-02	5.514780e-02		-3.942065e-03	1.345564e-01	-3.907872e-02	1.401718e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		8.751209e-04	-3.062858e-03	3.919780e-04	3.209452e-03		2.224336e-03	-7.785009e-03	9.963089e-04	8.157614e-03
+	Core Dipole moment:		-2.429705e-03	-3.054315e-02	8.986976e-03	3.193044e-02		-6.175694e-03	-7.763296e-02	2.284262e-02	8.115911e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.466942e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.679677e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.657688e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.682934e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.649117e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466241e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.796806e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.497093e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.834502e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.534014e-02
 
 
-actual energy change          = -2.076150e-07
-expected energy change        = -1.145684e-07
-actual/expected energy change = 1.812148
+actual energy change          = -3.228061e-05
+expected energy change        = -2.375267e-05
+actual/expected energy change = 1.359031
 
 	====== Optimization Logs ======
-	Energy difference:  -2.076150e-07 [a.u.]
-	Max gradient:  3.012489e-04 [a.u.]
-	Rms gradient:  1.690392e-04 [a.u.]
+	Energy difference:  -3.228061e-05 [a.u.]
+	Max gradient:  3.729975e-03 [a.u.]
+	Rms gradient:  1.727335e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 25
 
-Eigenvalues of the raw Hessian:
-8.100991e-02,	1.034848e-01,	1.819845e-01,	5.147436e-01,	1.258127e+00,	2.607853e+00
-3.526824e+00,	8.538260e+00,	1.090932e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-8.101098e-02,	1.034858e-01,	1.819973e-01,	5.147438e-01,	1.258130e+00,	2.607855e+00
-3.526828e+00,	8.538262e+00,	1.090933e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000001
-2nd lowest eigenvalue of the augmented Hessian = 0.081011
-3rd lowest eigenvalue of the augmented Hessian = 0.103486
-Calculated RFO step size                       = 0.002857
-Trust radius is 0.300000
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.081011
-3rd lowest eigenvalue of the augmented Hessian = 0.103486
-Calculated RFO step size                       = 0.001535
+Lowest eigenvalue of the augmented Hessian     = -0.000023
+2nd lowest eigenvalue of the augmented Hessian = 0.096441
+3rd lowest eigenvalue of the augmented Hessian = 0.146540
+Calculated RFO step size                       = 0.007340
 Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-6.096536e-04	-2.225298e-02	-2.907401e-01		-3.226148e-04	-1.177577e-02	-1.538530e-01
-	Atom coordinates:	1	H	1.334318e+00	1.312333e+00	4.935703e-01		7.060905e-01	6.944567e-01	2.611862e-01
-	Atom coordinates:	2	H	-9.621272e-01	-9.968210e-01	1.227895e+00		-5.091358e-01	-5.274949e-01	6.497738e-01
-	Atom coordinates:	3	H	-1.368781e+00	9.731106e-01	-1.438145e+00		-7.243278e-01	5.149480e-01	-7.610338e-01
-	Atom coordinates:	4	H	9.972003e-01	-1.379753e+00	-1.447668e+00		5.276956e-01	-7.301339e-01	-7.660731e-01
+	Atom coordinates:	0	C	-1.464675e-03	-1.149334e-02	-2.928641e-01		-7.750727e-04	-6.082013e-03	-1.549770e-01
+	Atom coordinates:	1	H	1.350347e+00	1.315052e+00	4.766463e-01		7.145728e-01	6.958957e-01	2.522304e-01
+	Atom coordinates:	2	H	-9.409981e-01	-9.894378e-01	1.234058e+00		-4.979547e-01	-5.235879e-01	6.530356e-01
+	Atom coordinates:	3	H	-1.384452e+00	9.643812e-01	-1.436102e+00		-7.326206e-01	5.103285e-01	-7.599524e-01
+	Atom coordinates:	4	H	9.765680e-01	-1.391886e+00	-1.436828e+00		5.167775e-01	-7.365543e-01	-7.603365e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-4.181324e-04	-2.238609e-02	-2.908274e-01		-2.212661e-04	-1.184621e-02	-1.538992e-01
+	Center of Mass:	-1.004551e-03	-1.500657e-02	-2.922841e-01		-5.315855e-04	-7.941134e-03	-1.546701e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-4.181843e-04	-2.238606e-02	-2.908273e-01		-2.212936e-04	-1.184619e-02	-1.538992e-01
+	Center of Core:	-1.004676e-03	-1.500562e-02	-2.922842e-01		-5.316514e-04	-7.940631e-03	-1.546702e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133079e+00	-3.083289e+01
-	Energy of MO:	1	occ	-5.026304e-01	-1.367738e+01
-	Energy of MO:	2	occ	-5.025310e-01	-1.367467e+01
-	Energy of MO:	3	occ	-5.023364e-01	-1.366938e+01
-	Energy of MO:	4	unocc	1.514039e-01	4.119943e+00
-	Energy of MO:	5	unocc	1.809265e-01	4.923301e+00
-	Energy of MO:	6	unocc	1.809935e-01	4.925123e+00
-	Energy of MO:	7	unocc	1.810495e-01	4.926647e+00
+	Energy of MO:	0	occ	-1.133589e+00	-3.084677e+01
+	Energy of MO:	1	occ	-5.040107e-01	-1.371494e+01
+	Energy of MO:	2	occ	-5.028604e-01	-1.368364e+01
+	Energy of MO:	3	occ	-5.009806e-01	-1.363248e+01
+	Energy of MO:	4	unocc	1.515163e-01	4.123002e+00
+	Energy of MO:	5	unocc	1.802544e-01	4.905012e+00
+	Energy of MO:	6	unocc	1.811866e-01	4.930379e+00
+	Energy of MO:	7	unocc	1.818470e-01	4.948348e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727464e+00	-1.830651e+02
+	Electronic energy(SCF):	-6.727428e+00	-1.830641e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535221e+00	2.050454e+02
+	Core repulsion energy:	7.538894e+00	2.051454e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-1.567193e-03	7.477806e-04	9.209613e-04	1.965563e-03		-3.983408e-03	1.900669e-03	2.340851e-03	4.995965e-03
+	Total Dipole moment(SCF):	-1.132399e-03	1.956945e-02	-2.377821e-03	1.974588e-02		-2.878271e-03	4.974060e-02	-6.043819e-03	5.018904e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-3.083706e-03	1.801821e-03	1.611780e-03	3.918372e-03		-7.838001e-03	4.579772e-03	4.096738e-03	9.959510e-03
+	Electronic Dipole moment(SCF):	-4.775778e-03	4.738810e-02	-6.970393e-03	4.813550e-02		-1.213882e-02	1.204486e-01	-1.771698e-02	1.223483e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.516513e-03	-1.054040e-03	-6.908191e-04	1.971812e-03		3.854593e-03	-2.679103e-03	-1.755887e-03	5.011848e-03
+	Core Dipole moment:		3.643379e-03	-2.781864e-02	4.592572e-03	2.842961e-02		9.260548e-03	-7.070795e-02	1.167316e-02	7.226088e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.466676e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.665654e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.675476e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.676367e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.649260e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.465969e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.785570e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.544959e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.806941e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.522221e-02
 
 
-actual energy change          = -6.432475e-07
-expected energy change        = -1.379438e-07
-actual/expected energy change = 1.302752
+actual energy change          = -1.548637e-05
+expected energy change        = -1.155751e-05
+actual/expected energy change = 1.339940
 
 	====== Optimization Logs ======
-	Energy difference:  -6.432475e-07 [a.u.]
-	Max gradient:  2.282799e-04 [a.u.]
-	Rms gradient:  9.595233e-05 [a.u.]
+	Energy difference:  -1.548637e-05 [a.u.]
+	Max gradient:  1.827078e-03 [a.u.]
+	Rms gradient:  1.057263e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 26
 
-Eigenvalues of the raw Hessian:
-8.128822e-02,	1.003137e-01,	1.382457e-01,	5.373954e-01,	1.245043e+00,	2.572678e+00
-3.469539e+00,	8.407502e+00,	1.092990e+01,	5.700880e+02,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-8.475321e-02,	1.351394e-01,	1.691230e-01,	5.410423e-01,	1.265916e+00,	2.593649e+00
-3.493121e+00,	8.472008e+00,	1.093027e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.084753
-3rd lowest eigenvalue of the augmented Hessian = 0.135139
-Calculated RFO step size                       = 0.000302
+Lowest eigenvalue of the augmented Hessian     = -0.000010
+2nd lowest eigenvalue of the augmented Hessian = 0.097718
+3rd lowest eigenvalue of the augmented Hessian = 0.156537
+Calculated RFO step size                       = 0.004630
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.120140)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.897159)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.788157)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.128895)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-5.969816e-04	-2.219985e-02	-2.907096e-01		-3.159091e-04	-1.174766e-02	-1.538369e-01
-	Atom coordinates:	1	H	1.334369e+00	1.312414e+00	4.935275e-01		7.061177e-01	6.944998e-01	2.611635e-01
-	Atom coordinates:	2	H	-9.621229e-01	-9.968797e-01	1.227699e+00		-5.091335e-01	-5.275260e-01	6.496704e-01
-	Atom coordinates:	3	H	-1.368831e+00	9.731313e-01	-1.438056e+00		-7.243540e-01	5.149589e-01	-7.609862e-01
-	Atom coordinates:	4	H	9.971815e-01	-1.379850e+00	-1.447551e+00		5.276857e-01	-7.301850e-01	-7.660107e-01
+	Atom coordinates:	0	C	-3.438130e-03	-1.339812e-02	-2.918519e-01		-1.819380e-03	-7.089979e-03	-1.544414e-01
+	Atom coordinates:	1	H	1.350658e+00	1.315718e+00	4.758749e-01		7.147375e-01	6.962480e-01	2.518221e-01
+	Atom coordinates:	2	H	-9.421284e-01	-9.889004e-01	1.235497e+00		-4.985529e-01	-5.233035e-01	6.537968e-01
+	Atom coordinates:	3	H	-1.383241e+00	9.646201e-01	-1.435829e+00		-7.319796e-01	5.104549e-01	-7.598081e-01
+	Atom coordinates:	4	H	9.781494e-01	-1.391423e+00	-1.438780e+00		5.176144e-01	-7.363094e-01	-7.613694e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-4.094413e-04	-2.234966e-02	-2.908065e-01		-2.166670e-04	-1.182693e-02	-1.538881e-01
+	Center of Mass:	-2.358050e-03	-1.631297e-02	-2.915899e-01		-1.247826e-03	-8.632450e-03	-1.543027e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-4.094921e-04	-2.234962e-02	-2.908064e-01		-2.166939e-04	-1.182691e-02	-1.538881e-01
+	Center of Core:	-2.358342e-03	-1.631218e-02	-2.915899e-01		-1.247981e-03	-8.632033e-03	-1.543027e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133085e+00	-3.083306e+01
-	Energy of MO:	1	occ	-5.026229e-01	-1.367717e+01
-	Energy of MO:	2	occ	-5.025356e-01	-1.367480e+01
-	Energy of MO:	3	occ	-5.023440e-01	-1.366958e+01
-	Energy of MO:	4	unocc	1.514055e-01	4.119987e+00
-	Energy of MO:	5	unocc	1.809285e-01	4.923353e+00
-	Energy of MO:	6	unocc	1.809975e-01	4.925232e+00
-	Energy of MO:	7	unocc	1.810477e-01	4.926597e+00
+	Energy of MO:	0	occ	-1.133375e+00	-3.084096e+01
+	Energy of MO:	1	occ	-5.038148e-01	-1.370961e+01
+	Energy of MO:	2	occ	-5.027066e-01	-1.367945e+01
+	Energy of MO:	3	occ	-5.011760e-01	-1.363780e+01
+	Energy of MO:	4	unocc	1.514641e-01	4.121581e+00
+	Energy of MO:	5	unocc	1.803154e-01	4.906671e+00
+	Energy of MO:	6	unocc	1.810669e-01	4.927121e+00
+	Energy of MO:	7	unocc	1.817701e-01	4.946255e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727464e+00	-1.830651e+02
+	Electronic energy(SCF):	-6.727435e+00	-1.830643e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535265e+00	2.050466e+02
+	Core repulsion energy:	7.537349e+00	2.051033e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-1.459954e-03	8.705166e-04	8.753853e-04	1.911953e-03		-3.710835e-03	2.212633e-03	2.225008e-03	4.859701e-03
+	Total Dipole moment(SCF):	-6.285786e-04	1.722292e-02	-1.346198e-03	1.728689e-02		-1.597688e-03	4.377631e-02	-3.421696e-03	4.393889e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-2.944946e-03	2.056711e-03	1.642009e-03	3.949552e-03		-7.485308e-03	5.227640e-03	4.173572e-03	1.003876e-02
+	Electronic Dipole moment(SCF):	-9.180927e-03	4.030342e-02	-3.420869e-03	4.147720e-02		-2.333559e-02	1.024411e-01	-8.694982e-03	1.054245e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.484992e-03	-1.186195e-03	-7.666239e-04	2.049383e-03		3.774473e-03	-3.015007e-03	-1.948564e-03	5.209013e-03
+	Core Dipole moment:		8.552348e-03	-2.308050e-02	2.074670e-03	2.470135e-02		2.173790e-02	-5.866480e-02	5.273286e-03	6.278457e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.466663e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.666913e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.674614e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.676408e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.648694e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466306e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.758133e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.582831e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.795572e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.526523e-02
 
 
-actual energy change          = -3.912645e-08
-expected energy change        = -2.233107e-08
-actual/expected energy change = 1.752108
+actual energy change          = -6.981838e-06
+expected energy change        = -5.051390e-06
+actual/expected energy change = 1.382162
 
 	====== Optimization Logs ======
-	Energy difference:  -3.912645e-08 [a.u.]
-	Max gradient:  1.677466e-04 [a.u.]
-	Rms gradient:  9.088690e-05 [a.u.]
+	Energy difference:  -6.981838e-06 [a.u.]
+	Max gradient:  1.772169e-03 [a.u.]
+	Rms gradient:  8.085203e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 27
 
-Eigenvalues of the raw Hessian:
-8.389328e-02,	9.838749e-02,	1.493372e-01,	5.307124e-01,	1.166463e+00,	1.281954e+00
-3.319178e+00,	8.037407e+00,	1.057328e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-8.389481e-02,	9.838820e-02,	1.493405e-01,	5.307124e-01,	1.166466e+00,	1.281955e+00
-3.319178e+00,	8.037408e+00,	1.057328e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.083895
-3rd lowest eigenvalue of the augmented Hessian = 0.098388
-Calculated RFO step size                       = 0.000845
-Trust radius is 0.300000
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.083895
-3rd lowest eigenvalue of the augmented Hessian = 0.098388
-Calculated RFO step size                       = 0.000268
+Lowest eigenvalue of the augmented Hessian     = -0.000006
+2nd lowest eigenvalue of the augmented Hessian = 0.097897
+3rd lowest eigenvalue of the augmented Hessian = 0.162812
+Calculated RFO step size                       = 0.004069
 Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-6.180849e-04	-2.212051e-02	-2.905886e-01		-3.270765e-04	-1.170567e-02	-1.537729e-01
-	Atom coordinates:	1	H	1.334433e+00	1.312578e+00	4.933799e-01		7.061516e-01	6.945863e-01	2.610854e-01
-	Atom coordinates:	2	H	-9.620967e-01	-9.969284e-01	1.227162e+00		-5.091197e-01	-5.275518e-01	6.493861e-01
-	Atom coordinates:	3	H	-1.368936e+00	9.732011e-01	-1.437752e+00		-7.244100e-01	5.149959e-01	-7.608258e-01
-	Atom coordinates:	4	H	9.972181e-01	-1.380114e+00	-1.447290e+00		5.277051e-01	-7.303247e-01	-7.658729e-01
+	Atom coordinates:	0	C	-4.601072e-03	-1.509400e-02	-2.914008e-01		-2.434782e-03	-7.987400e-03	-1.542027e-01
+	Atom coordinates:	1	H	1.350192e+00	1.315725e+00	4.757074e-01		7.144910e-01	6.962514e-01	2.517335e-01
+	Atom coordinates:	2	H	-9.425281e-01	-9.882214e-01	1.237521e+00		-4.987644e-01	-5.229442e-01	6.548681e-01
+	Atom coordinates:	3	H	-1.382761e+00	9.655760e-01	-1.436295e+00		-7.317257e-01	5.109608e-01	-7.600546e-01
+	Atom coordinates:	4	H	9.796980e-01	-1.391369e+00	-1.440622e+00		5.184339e-01	-7.362806e-01	-7.623444e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-4.239150e-04	-2.229524e-02	-2.907235e-01		-2.243262e-04	-1.179813e-02	-1.538442e-01
+	Center of Mass:	-3.155656e-03	-1.747609e-02	-2.912805e-01		-1.669901e-03	-9.247948e-03	-1.541390e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-4.239676e-04	-2.229519e-02	-2.907234e-01		-2.243540e-04	-1.179811e-02	-1.538442e-01
+	Center of Core:	-3.156048e-03	-1.747544e-02	-2.912805e-01		-1.670108e-03	-9.247607e-03	-1.541390e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133114e+00	-3.083383e+01
-	Energy of MO:	1	occ	-5.026140e-01	-1.367693e+01
-	Energy of MO:	2	occ	-5.025616e-01	-1.367551e+01
-	Energy of MO:	3	occ	-5.023487e-01	-1.366971e+01
-	Energy of MO:	4	unocc	1.514131e-01	4.120194e+00
-	Energy of MO:	5	unocc	1.809191e-01	4.923097e+00
-	Energy of MO:	6	unocc	1.810281e-01	4.926065e+00
-	Energy of MO:	7	unocc	1.810453e-01	4.926532e+00
+	Energy of MO:	0	occ	-1.133090e+00	-3.083321e+01
+	Energy of MO:	1	occ	-5.036671e-01	-1.370559e+01
+	Energy of MO:	2	occ	-5.025281e-01	-1.367459e+01
+	Energy of MO:	3	occ	-5.012918e-01	-1.364095e+01
+	Energy of MO:	4	unocc	1.513926e-01	4.119636e+00
+	Energy of MO:	5	unocc	1.803019e-01	4.906302e+00
+	Energy of MO:	6	unocc	1.809661e-01	4.924377e+00
+	Energy of MO:	7	unocc	1.816994e-01	4.944331e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727464e+00	-1.830651e+02
+	Electronic energy(SCF):	-6.727440e+00	-1.830644e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535473e+00	2.050523e+02
+	Core repulsion energy:	7.535286e+00	2.050472e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-1.146212e-03	1.077722e-03	6.531452e-04	1.703492e-03		-2.913380e-03	2.739297e-03	1.660130e-03	4.329846e-03
+	Total Dipole moment(SCF):	-1.215557e-03	1.490420e-02	-1.557257e-03	1.503455e-02		-3.089638e-03	3.788270e-02	-3.958154e-03	3.821402e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-2.683698e-03	2.461272e-03	1.720774e-03	4.027549e-03		-6.821281e-03	6.255930e-03	4.373771e-03	1.023701e-02
+	Electronic Dipole moment(SCF):	-1.266072e-02	3.376620e-02	-2.509948e-03	3.614900e-02		-3.218035e-02	8.582514e-02	-6.379652e-03	9.188161e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.537486e-03	-1.383549e-03	-1.067628e-03	2.327639e-03		3.907901e-03	-3.516632e-03	-2.713641e-03	5.916269e-03
+	Core Dipole moment:		1.144517e-02	-1.886200e-02	9.526907e-04	2.208336e-02		2.909072e-02	-4.794244e-02	2.421499e-03	5.613031e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.466604e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.669017e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.673044e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.676170e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.647805e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466820e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.730214e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.608938e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.790634e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.538416e-02
 
 
-actual energy change          = -7.272850e-08
-expected energy change        = -1.007639e-08
-actual/expected energy change = 1.551009
+actual energy change          = -4.647592e-06
+expected energy change        = -3.132677e-06
+actual/expected energy change = 1.483585
 
 	====== Optimization Logs ======
-	Energy difference:  -7.272850e-08 [a.u.]
-	Max gradient:  1.084574e-04 [a.u.]
-	Rms gradient:  6.340654e-05 [a.u.]
+	Energy difference:  -4.647592e-06 [a.u.]
+	Max gradient:  2.020398e-03 [a.u.]
+	Rms gradient:  8.822910e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 28
 
-Eigenvalues of the raw Hessian:
-8.474380e-02,	1.089598e-01,	1.543495e-01,	5.192393e-01,	8.438207e-01,	1.269887e+00
-3.352790e+00,	7.857540e+00,	1.045382e+01,	9.726804e+02,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-8.481405e-02,	1.102973e-01,	1.545259e-01,	5.208516e-01,	8.620891e-01,	1.269919e+00
-3.353206e+00,	7.862023e+00,	1.045737e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.084814
-3rd lowest eigenvalue of the augmented Hessian = 0.110297
-Calculated RFO step size                       = 0.000115
+Lowest eigenvalue of the augmented Hessian     = -0.000007
+2nd lowest eigenvalue of the augmented Hessian = 0.097035
+3rd lowest eigenvalue of the augmented Hessian = 0.145759
+Calculated RFO step size                       = 0.005026
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.535537)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.596065)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.567415)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.819433)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-6.127124e-04	-2.213165e-02	-2.905832e-01		-3.242334e-04	-1.171157e-02	-1.537700e-01
-	Atom coordinates:	1	H	1.334405e+00	1.312593e+00	4.933638e-01		7.061369e-01	6.945945e-01	2.610769e-01
-	Atom coordinates:	2	H	-9.620863e-01	-9.969096e-01	1.227101e+00		-5.091141e-01	-5.275418e-01	6.493541e-01
-	Atom coordinates:	3	H	-1.368948e+00	9.732313e-01	-1.437698e+00		-7.244163e-01	5.150118e-01	-7.607972e-01
-	Atom coordinates:	4	H	9.972421e-01	-1.380167e+00	-1.447273e+00		5.277178e-01	-7.303529e-01	-7.658637e-01
+	Atom coordinates:	0	C	-5.265304e-03	-1.691098e-02	-2.911405e-01		-2.786279e-03	-8.948904e-03	-1.540649e-01
+	Atom coordinates:	1	H	1.349056e+00	1.315198e+00	4.754647e-01		7.138897e-01	6.959728e-01	2.516051e-01
+	Atom coordinates:	2	H	-9.430657e-01	-9.872702e-01	1.240340e+00		-4.990489e-01	-5.224409e-01	6.563595e-01
+	Atom coordinates:	3	H	-1.382305e+00	9.668018e-01	-1.436881e+00		-7.314841e-01	5.116095e-01	-7.603647e-01
+	Atom coordinates:	4	H	9.815797e-01	-1.391202e+00	-1.442872e+00		5.194296e-01	-7.361925e-01	-7.635348e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-4.202303e-04	-2.230288e-02	-2.907197e-01		-2.223763e-04	-1.180218e-02	-1.538423e-01
+	Center of Mass:	-3.611221e-03	-1.872227e-02	-2.911020e-01		-1.910976e-03	-9.907399e-03	-1.540445e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-4.202824e-04	-2.230284e-02	-2.907197e-01		-2.224039e-04	-1.180215e-02	-1.538422e-01
+	Center of Core:	-3.611669e-03	-1.872178e-02	-2.911020e-01		-1.911213e-03	-9.907139e-03	-1.540445e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133117e+00	-3.083394e+01
-	Energy of MO:	1	occ	-5.026118e-01	-1.367687e+01
-	Energy of MO:	2	occ	-5.025640e-01	-1.367557e+01
-	Energy of MO:	3	occ	-5.023514e-01	-1.366979e+01
-	Energy of MO:	4	unocc	1.514142e-01	4.120223e+00
-	Energy of MO:	5	unocc	1.809188e-01	4.923091e+00
-	Energy of MO:	6	unocc	1.810321e-01	4.926173e+00
-	Energy of MO:	7	unocc	1.810441e-01	4.926501e+00
+	Energy of MO:	0	occ	-1.132783e+00	-3.082484e+01
+	Energy of MO:	1	occ	-5.035235e-01	-1.370168e+01
+	Energy of MO:	2	occ	-5.023243e-01	-1.366905e+01
+	Energy of MO:	3	occ	-5.014115e-01	-1.364421e+01
+	Energy of MO:	4	unocc	1.513165e-01	4.117564e+00
+	Energy of MO:	5	unocc	1.802839e-01	4.905815e+00
+	Energy of MO:	6	unocc	1.808754e-01	4.921910e+00
+	Energy of MO:	7	unocc	1.816064e-01	4.941802e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727464e+00	-1.830651e+02
+	Electronic energy(SCF):	-6.727445e+00	-1.830646e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535502e+00	2.050531e+02
+	Core repulsion energy:	7.533060e+00	2.049866e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-1.102013e-03	1.065134e-03	5.862575e-04	1.640927e-03		-2.801039e-03	2.707300e-03	1.490118e-03	4.170821e-03
+	Total Dipole moment(SCF):	-2.489142e-03	1.163340e-02	-2.038646e-03	1.207012e-02		-6.326770e-03	2.956916e-02	-5.181721e-03	3.067920e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-2.626135e-03	2.420974e-03	1.667414e-03	3.941823e-03		-6.674972e-03	6.153503e-03	4.238145e-03	1.001912e-02
+	Electronic Dipole moment(SCF):	-1.558659e-02	2.597567e-02	-2.343900e-03	3.038372e-02		-3.961716e-02	6.602357e-02	-5.957601e-03	7.722774e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.524122e-03	-1.355840e-03	-1.081157e-03	2.308712e-03		3.873933e-03	-3.446203e-03	-2.748026e-03	5.868161e-03
+	Core Dipole moment:		1.309744e-02	-1.434227e-02	3.052543e-04	1.942516e-02		3.329039e-02	-3.645441e-02	7.758792e-04	4.937384e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.466595e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.668952e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.672768e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.676024e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.648211e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.467394e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.698376e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.634576e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.783405e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.557583e-02
 
 
-actual energy change          = -1.292178e-08
-expected energy change        = -7.094724e-09
-actual/expected energy change = 1.821322
+actual energy change          = -5.369281e-06
+expected energy change        = -3.580713e-06
+actual/expected energy change = 1.499501
 
 	====== Optimization Logs ======
-	Energy difference:  -1.292178e-08 [a.u.]
-	Max gradient:  1.056023e-04 [a.u.]
-	Rms gradient:  6.385952e-05 [a.u.]
+	Energy difference:  -5.369281e-06 [a.u.]
+	Max gradient:  2.598717e-03 [a.u.]
+	Rms gradient:  9.510215e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 29
 
-Eigenvalues of the raw Hessian:
-8.451713e-02,	1.191922e-01,	1.560769e-01,	2.712790e-01,	5.366409e-01,	1.254229e+00
-2.215131e+00,	6.679035e+00,	9.559801e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-8.451772e-02,	1.191923e-01,	1.560770e-01,	2.712793e-01,	5.366409e-01,	1.254229e+00
-2.215131e+00,	6.679035e+00,	9.559802e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.084518
-3rd lowest eigenvalue of the augmented Hessian = 0.119192
-Calculated RFO step size                       = 0.000651
+Lowest eigenvalue of the augmented Hessian     = -0.000009
+2nd lowest eigenvalue of the augmented Hessian = 0.096261
+3rd lowest eigenvalue of the augmented Hessian = 0.128009
+Calculated RFO step size                       = 0.005915
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.396409)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.522444)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.379356)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.910556)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-5.415783e-04	-2.226131e-02	-2.906453e-01		-2.865909e-04	-1.178018e-02	-1.538028e-01
-	Atom coordinates:	1	H	1.334132e+00	1.312656e+00	4.933586e-01		7.059922e-01	6.946274e-01	2.610741e-01
-	Atom coordinates:	2	H	-9.619831e-01	-9.967309e-01	1.226899e+00		-5.090595e-01	-5.274473e-01	6.492469e-01
-	Atom coordinates:	3	H	-1.368987e+00	9.734387e-01	-1.437432e+00		-7.244366e-01	5.151216e-01	-7.606564e-01
-	Atom coordinates:	4	H	9.973796e-01	-1.380486e+00	-1.447269e+00		5.277905e-01	-7.305215e-01	-7.658618e-01
+	Atom coordinates:	0	C	-5.201978e-03	-1.885550e-02	-2.909138e-01		-2.752768e-03	-9.977902e-03	-1.539449e-01
+	Atom coordinates:	1	H	1.347343e+00	1.314151e+00	4.745194e-01		7.129833e-01	6.954189e-01	2.511048e-01
+	Atom coordinates:	2	H	-9.443102e-01	-9.861405e-01	1.243588e+00		-4.997074e-01	-5.218431e-01	6.580785e-01
+	Atom coordinates:	3	H	-1.381567e+00	9.679320e-01	-1.436998e+00		-7.310937e-01	5.122076e-01	-7.604264e-01
+	Atom coordinates:	4	H	9.837360e-01	-1.390471e+00	-1.445285e+00		5.205706e-01	-7.358056e-01	-7.648120e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-3.714428e-04	-2.239181e-02	-2.907623e-01		-1.965591e-04	-1.184924e-02	-1.538648e-01
+	Center of Mass:	-3.567789e-03	-2.005593e-02	-2.909465e-01		-1.887993e-03	-1.061314e-02	-1.539622e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-3.714889e-04	-2.239178e-02	-2.907623e-01		-1.965834e-04	-1.184922e-02	-1.538648e-01
+	Center of Core:	-3.568231e-03	-2.005560e-02	-2.909464e-01		-1.888227e-03	-1.061297e-02	-1.539622e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133133e+00	-3.083436e+01
-	Energy of MO:	1	occ	-5.025937e-01	-1.367638e+01
-	Energy of MO:	2	occ	-5.025648e-01	-1.367559e+01
-	Energy of MO:	3	occ	-5.023804e-01	-1.367058e+01
-	Energy of MO:	4	unocc	1.514183e-01	4.120334e+00
-	Energy of MO:	5	unocc	1.809283e-01	4.923349e+00
-	Energy of MO:	6	unocc	1.810291e-01	4.926091e+00
-	Energy of MO:	7	unocc	1.810479e-01	4.926603e+00
+	Energy of MO:	0	occ	-1.132572e+00	-3.081909e+01
+	Energy of MO:	1	occ	-5.033377e-01	-1.369663e+01
+	Energy of MO:	2	occ	-5.022155e-01	-1.366609e+01
+	Energy of MO:	3	occ	-5.015512e-01	-1.364801e+01
+	Energy of MO:	4	unocc	1.512658e-01	4.116185e+00
+	Energy of MO:	5	unocc	1.803258e-01	4.906953e+00
+	Energy of MO:	6	unocc	1.808393e-01	4.920927e+00
+	Energy of MO:	7	unocc	1.814626e-01	4.937888e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
+	Electronic energy(SCF):	-6.727452e+00	-1.830647e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535614e+00	2.050561e+02
+	Core repulsion energy:	7.531531e+00	2.049450e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-8.868622e-04	8.795712e-04	1.500656e-04	1.258050e-03		-2.254179e-03	2.235648e-03	3.814287e-04	3.197645e-03
+	Total Dipole moment(SCF):	-4.259924e-03	7.253196e-03	-2.101362e-03	8.670151e-03		-1.082765e-02	1.843579e-02	-5.341129e-03	2.203733e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-2.234038e-03	1.912877e-03	1.076841e-03	3.132030e-03		-5.678360e-03	4.862050e-03	2.737057e-03	7.960828e-03
+	Electronic Dipole moment(SCF):	-1.719984e-02	1.675846e-02	-1.842492e-03	2.408475e-02		-4.371765e-02	4.259576e-02	-4.683149e-03	6.121734e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.347176e-03	-1.033306e-03	-9.267753e-04	1.934300e-03		3.424181e-03	-2.626402e-03	-2.355628e-03	4.916501e-03
+	Core Dipole moment:		1.293992e-02	-9.505261e-03	-2.588692e-04	1.605797e-02		3.289000e-02	-2.415997e-02	-6.579801e-04	4.081530e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.466562e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.667413e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.670758e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.675145e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.652309e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.467789e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.665773e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.661878e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.767453e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.582784e-02
 
 
-actual energy change          = -7.335079e-08
-expected energy change        = -5.232631e-08
-actual/expected energy change = 1.401796
+actual energy change          = -6.438430e-06
+expected energy change        = -4.398794e-06
+actual/expected energy change = 1.463681
 
 	====== Optimization Logs ======
-	Energy difference:  -7.335079e-08 [a.u.]
-	Max gradient:  1.114095e-04 [a.u.]
-	Rms gradient:  6.510761e-05 [a.u.]
+	Energy difference:  -6.438430e-06 [a.u.]
+	Max gradient:  2.672080e-03 [a.u.]
+	Rms gradient:  9.345037e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 30
 
-Eigenvalues of the raw Hessian:
-8.384090e-02,	1.258243e-01,	1.498230e-01,	1.664556e-01,	5.341266e-01,	1.252107e+00
-2.205225e+00,	6.549018e+00,	9.559359e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-8.386326e-02,	1.258275e-01,	1.498272e-01,	1.664591e-01,	5.341271e-01,	1.252112e+00
-2.205226e+00,	6.549027e+00,	9.559368e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.083863
-3rd lowest eigenvalue of the augmented Hessian = 0.125827
-Calculated RFO step size                       = 0.000616
-Trust radius is 0.300000
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.083863
-3rd lowest eigenvalue of the augmented Hessian = 0.125827
-Calculated RFO step size                       = 0.000553
+Lowest eigenvalue of the augmented Hessian     = -0.000008
+2nd lowest eigenvalue of the augmented Hessian = 0.098190
+3rd lowest eigenvalue of the augmented Hessian = 0.118465
+Calculated RFO step size                       = 0.005508
 Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-3.011618e-04	-2.256069e-02	-2.911027e-01		-1.593680e-04	-1.193860e-02	-1.540449e-01
-	Atom coordinates:	1	H	1.333518e+00	1.312726e+00	4.937191e-01		7.056671e-01	6.946648e-01	2.612649e-01
-	Atom coordinates:	2	H	-9.616936e-01	-9.963559e-01	1.227090e+00		-5.089063e-01	-5.272488e-01	6.493478e-01
-	Atom coordinates:	3	H	-1.368940e+00	9.737305e-01	-1.437281e+00		-7.244119e-01	5.152760e-01	-7.605761e-01
-	Atom coordinates:	4	H	9.974172e-01	-1.380924e+00	-1.447515e+00		5.278104e-01	-7.307533e-01	-7.659917e-01
+	Atom coordinates:	0	C	-4.285803e-03	-2.045249e-02	-2.906057e-01		-2.267949e-03	-1.082299e-02	-1.537819e-01
+	Atom coordinates:	1	H	1.345766e+00	1.313015e+00	4.725975e-01		7.121488e-01	6.948174e-01	2.500878e-01
+	Atom coordinates:	2	H	-9.463594e-01	-9.852880e-01	1.245830e+00		-5.007918e-01	-5.213920e-01	6.592650e-01
+	Atom coordinates:	3	H	-1.380541e+00	9.683298e-01	-1.436091e+00		-7.305510e-01	5.124181e-01	-7.599466e-01
+	Atom coordinates:	4	H	9.854204e-01	-1.388988e+00	-1.446820e+00		5.214620e-01	-7.350205e-01	-7.656243e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-2.065526e-04	-2.259714e-02	-2.910761e-01		-1.093029e-04	-1.195789e-02	-1.540308e-01
+	Center of Mass:	-2.939428e-03	-2.115123e-02	-2.907352e-01		-1.555478e-03	-1.119275e-02	-1.538504e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-2.065782e-04	-2.259713e-02	-2.910761e-01		-1.093165e-04	-1.195789e-02	-1.540308e-01
+	Center of Core:	-2.939793e-03	-2.115104e-02	-2.907352e-01		-1.555671e-03	-1.119265e-02	-1.538504e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133125e+00	-3.083415e+01
-	Energy of MO:	1	occ	-5.025620e-01	-1.367552e+01
-	Energy of MO:	2	occ	-5.025099e-01	-1.367410e+01
-	Energy of MO:	3	occ	-5.024613e-01	-1.367278e+01
-	Energy of MO:	4	unocc	1.514163e-01	4.120281e+00
-	Energy of MO:	5	unocc	1.809787e-01	4.924721e+00
-	Energy of MO:	6	unocc	1.810036e-01	4.925398e+00
-	Energy of MO:	7	unocc	1.810180e-01	4.925789e+00
+	Energy of MO:	0	occ	-1.132626e+00	-3.082057e+01
+	Energy of MO:	1	occ	-5.031064e-01	-1.369033e+01
+	Energy of MO:	2	occ	-5.023522e-01	-1.366981e+01
+	Energy of MO:	3	occ	-5.016904e-01	-1.365180e+01
+	Energy of MO:	4	unocc	1.512824e-01	4.116637e+00
+	Energy of MO:	5	unocc	1.804673e-01	4.910804e+00
+	Energy of MO:	6	unocc	1.809080e-01	4.922795e+00
+	Energy of MO:	7	unocc	1.812909e-01	4.933216e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
+	Electronic energy(SCF):	-6.727457e+00	-1.830649e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535558e+00	2.050546e+02
+	Core repulsion energy:	7.531928e+00	2.049558e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-6.852351e-04	4.550191e-04	-4.505987e-04	9.378852e-04		-1.741694e-03	1.156543e-03	-1.145308e-03	2.383867e-03
+	Total Dipole moment(SCF):	-5.770080e-03	3.139807e-03	-1.104116e-03	6.661177e-03		-1.466608e-02	7.980595e-03	-2.806383e-03	1.693103e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.434375e-03	7.436299e-04	-6.618273e-04	1.745976e-03		-3.645819e-03	1.890119e-03	-1.682198e-03	4.437830e-03
+	Electronic Dipole moment(SCF):	-1.643101e-02	8.672562e-03	-7.905333e-05	1.857950e-02		-4.176348e-02	2.204346e-02	-2.009336e-04	4.722439e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		7.491400e-04	-2.886107e-04	2.112287e-04	8.301352e-04		1.904124e-03	-7.335755e-04	5.368898e-04	2.109994e-03
+	Core Dipole moment:		1.066093e-02	-5.532755e-03	-1.025062e-03	1.205478e-02		2.709740e-02	-1.406286e-02	-2.605449e-03	3.064019e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.466577e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.663122e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.665598e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.674592e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.662457e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.467658e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.644788e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.685096e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.741771e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.604920e-02
 
 
-actual energy change          = -1.132699e-07
-expected energy change        = -2.158477e-08
-actual/expected energy change = 1.179259
+actual energy change          = -5.709746e-06
+expected energy change        = -4.141707e-06
+actual/expected energy change = 1.378597
 
 	====== Optimization Logs ======
-	Energy difference:  -1.132699e-07 [a.u.]
-	Max gradient:  8.247409e-05 [a.u.]
-	Rms gradient:  4.336325e-05 [a.u.]
+	Energy difference:  -5.709746e-06 [a.u.]
+	Max gradient:  2.148973e-03 [a.u.]
+	Rms gradient:  7.745823e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 31
 
-Eigenvalues of the raw Hessian:
-8.174703e-02,	1.058476e-01,	1.292611e-01,	1.591488e-01,	5.275048e-01,	1.048691e+00
-1.257458e+00,	6.248165e+00,	8.953412e+00,	9.296370e+02,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-8.406306e-02,	1.202761e-01,	1.304866e-01,	1.597463e-01,	5.289836e-01,	1.140734e+00
-1.260047e+00,	6.267358e+00,	8.983853e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.084063
-3rd lowest eigenvalue of the augmented Hessian = 0.120276
-Calculated RFO step size                       = 0.000153
+Lowest eigenvalue of the augmented Hessian     = -0.000004
+2nd lowest eigenvalue of the augmented Hessian = 0.100852
+3rd lowest eigenvalue of the augmented Hessian = 0.116487
+Calculated RFO step size                       = 0.003778
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.164730)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.613047)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.804424)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.803036)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-2.463818e-04	-2.258222e-02	-2.911695e-01		-1.303796e-04	-1.194999e-02	-1.540803e-01
-	Atom coordinates:	1	H	1.333464e+00	1.312769e+00	4.937397e-01		7.056387e-01	6.946872e-01	2.612758e-01
-	Atom coordinates:	2	H	-9.616923e-01	-9.963473e-01	1.227086e+00		-5.089056e-01	-5.272442e-01	6.493460e-01
-	Atom coordinates:	3	H	-1.368948e+00	9.737762e-01	-1.437231e+00		-7.244162e-01	5.153002e-01	-7.605497e-01
-	Atom coordinates:	4	H	9.974232e-01	-1.380999e+00	-1.447515e+00		5.278136e-01	-7.307931e-01	-7.659918e-01
+	Atom coordinates:	0	C	-3.222145e-03	-2.112281e-02	-2.902838e-01		-1.705086e-03	-1.117771e-02	-1.536116e-01
+	Atom coordinates:	1	H	1.345283e+00	1.312550e+00	4.707023e-01		7.118929e-01	6.945716e-01	2.490849e-01
+	Atom coordinates:	2	H	-9.481613e-01	-9.851261e-01	1.245885e+00		-5.017453e-01	-5.213063e-01	6.592937e-01
+	Atom coordinates:	3	H	-1.379738e+00	9.678507e-01	-1.434639e+00		-7.301257e-01	5.121645e-01	-7.591782e-01
+	Atom coordinates:	4	H	9.858383e-01	-1.387536e+00	-1.446753e+00		5.216831e-01	-7.342522e-01	-7.655888e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.689815e-04	-2.261190e-02	-2.911219e-01		-8.942118e-05	-1.196570e-02	-1.540551e-01
+	Center of Mass:	-2.209916e-03	-2.161097e-02	-2.905144e-01		-1.169437e-03	-1.143603e-02	-1.537336e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.690025e-04	-2.261190e-02	-2.911219e-01		-8.943227e-05	-1.196570e-02	-1.540551e-01
+	Center of Core:	-2.210190e-03	-2.161084e-02	-2.905143e-01		-1.169582e-03	-1.143596e-02	-1.537336e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133121e+00	-3.083404e+01
-	Energy of MO:	1	occ	-5.025561e-01	-1.367536e+01
-	Energy of MO:	2	occ	-5.025062e-01	-1.367400e+01
-	Energy of MO:	3	occ	-5.024679e-01	-1.367296e+01
-	Energy of MO:	4	unocc	1.514152e-01	4.120251e+00
-	Energy of MO:	5	unocc	1.809830e-01	4.924838e+00
-	Energy of MO:	6	unocc	1.810024e-01	4.925366e+00
-	Energy of MO:	7	unocc	1.810121e-01	4.925630e+00
+	Energy of MO:	0	occ	-1.132892e+00	-3.082780e+01
+	Energy of MO:	1	occ	-5.029308e-01	-1.368555e+01
+	Energy of MO:	2	occ	-5.025899e-01	-1.367628e+01
+	Energy of MO:	3	occ	-5.018315e-01	-1.365564e+01
+	Energy of MO:	4	unocc	1.513525e-01	4.118545e+00
+	Energy of MO:	5	unocc	1.806295e-01	4.915219e+00
+	Energy of MO:	6	unocc	1.810186e-01	4.925807e+00
+	Energy of MO:	7	unocc	1.811958e-01	4.930627e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
+	Electronic energy(SCF):	-6.727460e+00	-1.830650e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535528e+00	2.050538e+02
+	Core repulsion energy:	7.533859e+00	2.050084e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-6.419705e-04	4.175653e-04	-5.021670e-04	9.157830e-04		-1.631727e-03	1.061345e-03	-1.276381e-03	2.327689e-03
+	Total Dipole moment(SCF):	-6.110846e-03	1.466033e-03	4.567226e-04	6.300816e-03		-1.553222e-02	3.726285e-03	1.160873e-03	1.601508e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.254845e-03	6.526260e-04	-8.795361e-04	1.665575e-03		-3.189499e-03	1.658810e-03	-2.235558e-03	4.233471e-03
+	Electronic Dipole moment(SCF):	-1.412593e-02	5.331358e-03	2.282561e-03	1.527008e-02		-3.590454e-02	1.355096e-02	5.801692e-03	3.881269e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		6.128747e-04	-2.350607e-04	3.773691e-04	7.571501e-04		1.557772e-03	-5.974647e-04	9.591769e-04	1.924484e-03
+	Core Dipole moment:		8.015086e-03	-3.865325e-03	-1.825838e-03	9.083833e-03		2.037232e-02	-9.824679e-03	-4.640818e-03	2.308881e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.466586e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.663016e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.664684e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.674411e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.663743e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.467101e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.643845e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.695235e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.719250e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.612681e-02
 
 
-actual energy change          = -7.581884e-09
-expected energy change        = -4.826197e-09
-actual/expected energy change = 1.570985
+actual energy change          = -2.777878e-06
+expected energy change        = -2.158112e-06
+actual/expected energy change = 1.287180
 
 	====== Optimization Logs ======
-	Energy difference:  -7.581884e-09 [a.u.]
-	Max gradient:  7.390330e-05 [a.u.]
-	Rms gradient:  4.864379e-05 [a.u.]
+	Energy difference:  -2.777878e-06 [a.u.]
+	Max gradient:  1.155184e-03 [a.u.]
+	Rms gradient:  5.030429e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 32
 
-Eigenvalues of the raw Hessian:
-8.339646e-02,	1.092186e-01,	1.342023e-01,	1.599867e-01,	5.005493e-01,	8.966541e-01
-1.260014e+00,	4.462372e+00,	7.843510e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-8.339687e-02,	1.092187e-01,	1.342026e-01,	1.599868e-01,	5.005494e-01,	8.966541e-01
-1.260015e+00,	4.462373e+00,	7.843511e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.083397
-3rd lowest eigenvalue of the augmented Hessian = 0.109219
-Calculated RFO step size                       = 0.000226
+Lowest eigenvalue of the augmented Hessian     = -0.000001
+2nd lowest eigenvalue of the augmented Hessian = 0.099229
+3rd lowest eigenvalue of the augmented Hessian = 0.119630
+Calculated RFO step size                       = 0.002114
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.365134)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.060643)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.152794)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.889643)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.691020e-04	-2.259021e-02	-2.912491e-01		-8.948494e-05	-1.195423e-02	-1.541224e-01
-	Atom coordinates:	1	H	1.333428e+00	1.312855e+00	4.937295e-01		7.056198e-01	6.947327e-01	2.612704e-01
-	Atom coordinates:	2	H	-9.617373e-01	-9.963705e-01	1.227050e+00		-5.089295e-01	-5.272565e-01	6.493269e-01
-	Atom coordinates:	3	H	-1.368962e+00	9.738282e-01	-1.437126e+00		-7.244236e-01	5.153277e-01	-7.604945e-01
-	Atom coordinates:	4	H	9.974403e-01	-1.381106e+00	-1.447493e+00		5.278227e-01	-7.308496e-01	-7.659804e-01
+	Atom coordinates:	0	C	-2.744051e-03	-2.119823e-02	-2.901149e-01		-1.452089e-03	-1.121762e-02	-1.535222e-01
+	Atom coordinates:	1	H	1.345541e+00	1.312691e+00	4.698585e-01		7.120298e-01	6.946462e-01	2.486384e-01
+	Atom coordinates:	2	H	-9.489102e-01	-9.852749e-01	1.245011e+00		-5.021416e-01	-5.213850e-01	6.588312e-01
+	Atom coordinates:	3	H	-1.379467e+00	9.673119e-01	-1.433716e+00		-7.299824e-01	5.118794e-01	-7.586896e-01
+	Atom coordinates:	4	H	9.855799e-01	-1.386914e+00	-1.446128e+00		5.215464e-01	-7.339230e-01	-7.652579e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.159790e-04	-2.261739e-02	-2.911765e-01		-6.137347e-05	-1.196861e-02	-1.540839e-01
+	Center of Mass:	-1.882014e-03	-2.166269e-02	-2.903986e-01		-9.959190e-04	-1.146340e-02	-1.536723e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.159934e-04	-2.261738e-02	-2.911765e-01		-6.138108e-05	-1.196860e-02	-1.540840e-01
+	Center of Core:	-1.882248e-03	-2.166256e-02	-2.903985e-01		-9.960425e-04	-1.146334e-02	-1.536723e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133114e+00	-3.083385e+01
-	Energy of MO:	1	occ	-5.025504e-01	-1.367520e+01
-	Energy of MO:	2	occ	-5.025028e-01	-1.367391e+01
-	Energy of MO:	3	occ	-5.024715e-01	-1.367306e+01
-	Energy of MO:	4	unocc	1.514134e-01	4.120201e+00
-	Energy of MO:	5	unocc	1.809822e-01	4.924815e+00
-	Energy of MO:	6	unocc	1.810006e-01	4.925316e+00
-	Energy of MO:	7	unocc	1.810101e-01	4.925575e+00
+	Energy of MO:	0	occ	-1.133086e+00	-3.083310e+01
+	Energy of MO:	1	occ	-5.029003e-01	-1.368472e+01
+	Energy of MO:	2	occ	-5.026879e-01	-1.367894e+01
+	Energy of MO:	3	occ	-5.019123e-01	-1.365784e+01
+	Energy of MO:	4	unocc	1.514038e-01	4.119941e+00
+	Energy of MO:	5	unocc	1.807105e-01	4.917423e+00
+	Energy of MO:	6	unocc	1.810662e-01	4.927101e+00
+	Energy of MO:	7	unocc	1.811964e-01	4.930644e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
+	Electronic energy(SCF):	-6.727461e+00	-1.830650e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535477e+00	2.050524e+02
+	Core repulsion energy:	7.535273e+00	2.050469e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-5.569686e-04	3.745429e-04	-5.301038e-04	8.552815e-04		-1.415673e-03	9.519932e-04	-1.347390e-03	2.173909e-03
+	Total Dipole moment(SCF):	-5.701006e-03	1.667039e-03	1.364477e-03	6.094447e-03		-1.449051e-02	4.237193e-03	3.468156e-03	1.549054e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-9.776099e-04	5.897149e-04	-1.105418e-03	1.589161e-03		-2.484837e-03	1.498906e-03	-2.809693e-03	4.039246e-03
+	Electronic Dipole moment(SCF):	-1.252683e-02	5.344775e-03	3.610455e-03	1.408984e-02		-3.184004e-02	1.358507e-02	9.176864e-03	3.581280e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		4.206413e-04	-2.151721e-04	5.753142e-04	7.444626e-04		1.069164e-03	-5.469129e-04	1.462303e-03	1.892236e-03
+	Core Dipole moment:		6.825827e-03	-3.677736e-03	-2.245978e-03	8.072303e-03		1.734953e-02	-9.347874e-03	-5.708709e-03	2.051775e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.466600e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.663301e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.663492e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.674005e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.665202e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466697e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.650291e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.695582e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.709650e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.611448e-02
 
 
-actual energy change          = -1.098784e-08
-expected energy change        = -7.631272e-09
-actual/expected energy change = 1.439844
+actual energy change          = -7.382864e-07
+expected energy change        = -5.791198e-07
+actual/expected energy change = 1.274842
 
 	====== Optimization Logs ======
-	Energy difference:  -1.098784e-08 [a.u.]
-	Max gradient:  7.492502e-05 [a.u.]
-	Rms gradient:  4.570048e-05 [a.u.]
+	Energy difference:  -7.382864e-07 [a.u.]
+	Max gradient:  5.898262e-04 [a.u.]
+	Rms gradient:  3.190402e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 33
 
-Eigenvalues of the raw Hessian:
-8.186324e-02,	9.748697e-02,	1.425111e-01,	1.601065e-01,	4.809226e-01,	8.103847e-01
-1.260013e+00,	3.169608e+00,	7.650243e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-8.186380e-02,	9.748717e-02,	1.425120e-01,	1.601075e-01,	4.809226e-01,	8.103853e-01
-1.260014e+00,	3.169610e+00,	7.650244e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.081864
-3rd lowest eigenvalue of the augmented Hessian = 0.097487
-Calculated RFO step size                       = 0.000220
+2nd lowest eigenvalue of the augmented Hessian = 0.096691
+3rd lowest eigenvalue of the augmented Hessian = 0.122580
+Calculated RFO step size                       = 0.000975
 Trust radius is 0.300000
-GDIIS: Lagrange Multiplier is too small. (6.446347e-09)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (6.516161e-09)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (8.828716e-09)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.906006)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.227362e-04	-2.258269e-02	-2.912889e-01		-6.494919e-05	-1.195024e-02	-1.541434e-01
-	Atom coordinates:	1	H	1.333425e+00	1.312948e+00	4.936772e-01		7.056182e-01	6.947819e-01	2.612427e-01
-	Atom coordinates:	2	H	-9.618167e-01	-9.964184e-01	1.227005e+00		-5.089715e-01	-5.272819e-01	6.493031e-01
-	Atom coordinates:	3	H	-1.368953e+00	9.738583e-01	-1.437010e+00		-7.244185e-01	5.153436e-01	-7.604330e-01
-	Atom coordinates:	4	H	9.974669e-01	-1.381188e+00	-1.447472e+00		5.278367e-01	-7.308933e-01	-7.659694e-01
+	Atom coordinates:	0	C	-2.601798e-03	-2.122643e-02	-2.900812e-01		-1.376812e-03	-1.123254e-02	-1.535043e-01
+	Atom coordinates:	1	H	1.345777e+00	1.312904e+00	4.696649e-01		7.121543e-01	6.947588e-01	2.485360e-01
+	Atom coordinates:	2	H	-9.491237e-01	-9.853103e-01	1.244422e+00		-5.022546e-01	-5.214037e-01	6.585199e-01
+	Atom coordinates:	3	H	-1.379449e+00	9.670523e-01	-1.433295e+00		-7.299728e-01	5.117420e-01	-7.584672e-01
+	Atom coordinates:	4	H	9.853975e-01	-1.386803e+00	-1.445800e+00		5.214499e-01	-7.338645e-01	-7.650843e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-8.417891e-05	-2.261222e-02	-2.912037e-01		-4.454556e-05	-1.196587e-02	-1.540984e-01
+	Center of Mass:	-1.784450e-03	-2.168203e-02	-2.903754e-01		-9.442901e-04	-1.147364e-02	-1.536600e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-8.418935e-05	-2.261222e-02	-2.912038e-01		-4.455108e-05	-1.196587e-02	-1.540984e-01
+	Center of Core:	-1.784671e-03	-2.168191e-02	-2.903753e-01		-9.444072e-04	-1.147357e-02	-1.536600e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133108e+00	-3.083369e+01
-	Energy of MO:	1	occ	-5.025527e-01	-1.367526e+01
-	Energy of MO:	2	occ	-5.024943e-01	-1.367367e+01
-	Energy of MO:	3	occ	-5.024733e-01	-1.367310e+01
-	Energy of MO:	4	unocc	1.514119e-01	4.120159e+00
-	Energy of MO:	5	unocc	1.809785e-01	4.924716e+00
-	Energy of MO:	6	unocc	1.809947e-01	4.925156e+00
-	Energy of MO:	7	unocc	1.810158e-01	4.925729e+00
+	Energy of MO:	0	occ	-1.133161e+00	-3.083513e+01
+	Energy of MO:	1	occ	-5.029147e-01	-1.368511e+01
+	Energy of MO:	2	occ	-5.027009e-01	-1.367930e+01
+	Energy of MO:	3	occ	-5.019419e-01	-1.365864e+01
+	Energy of MO:	4	unocc	1.514237e-01	4.120481e+00
+	Energy of MO:	5	unocc	1.807357e-01	4.918108e+00
+	Energy of MO:	6	unocc	1.810849e-01	4.927611e+00
+	Energy of MO:	7	unocc	1.812019e-01	4.930795e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
+	Electronic energy(SCF):	-6.727461e+00	-1.830650e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535434e+00	2.050512e+02
+	Core repulsion energy:	7.535816e+00	2.050616e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-4.658130e-04	3.220982e-04	-5.033136e-04	7.576632e-04		-1.183979e-03	8.186921e-04	-1.279296e-03	1.925788e-03
+	Total Dipole moment(SCF):	-5.275225e-03	2.021973e-03	1.622200e-03	5.877747e-03		-1.340829e-02	5.139345e-03	4.123223e-03	1.493975e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-7.711192e-04	5.559929e-04	-1.177578e-03	1.513421e-03		-1.959990e-03	1.413193e-03	-2.993106e-03	3.846734e-03
+	Electronic Dipole moment(SCF):	-1.174720e-02	5.629558e-03	3.952173e-03	1.361280e-02		-2.985841e-02	1.430891e-02	1.004542e-02	3.460029e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		3.053062e-04	-2.338947e-04	6.742648e-04	7.762420e-04		7.760112e-04	-5.945012e-04	1.713811e-03	1.973011e-03
+	Core Dipole moment:		6.471973e-03	-3.607584e-03	-2.329972e-03	7.767231e-03		1.645012e-02	-9.169566e-03	-5.922200e-03	1.974233e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.466612e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.663735e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.662920e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.673457e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.666010e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466542e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.654010e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.694007e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.706494e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.610910e-02
 
 
-actual energy change          = -1.135952e-08
-expected energy change        = -7.400779e-09
-actual/expected energy change = 1.534908
+actual energy change          = -2.564422e-07
+expected energy change        = -1.713101e-07
+actual/expected energy change = 1.496948
 
 	====== Optimization Logs ======
-	Energy difference:  -1.135952e-08 [a.u.]
-	Max gradient:  7.620688e-05 [a.u.]
-	Rms gradient:  4.185129e-05 [a.u.]
+	Energy difference:  -2.564422e-07 [a.u.]
+	Max gradient:  5.121501e-04 [a.u.]
+	Rms gradient:  2.590925e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 34
 
-Eigenvalues of the raw Hessian:
-8.059823e-02,	9.207633e-02,	1.441301e-01,	1.619475e-01,	4.520044e-01,	6.898572e-01
-1.260531e+00,	1.926788e+00,	7.687136e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-8.059874e-02,	9.207663e-02,	1.441306e-01,	1.619494e-01,	4.520048e-01,	6.898583e-01
-1.260532e+00,	1.926788e+00,	7.687136e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.080599
-3rd lowest eigenvalue of the augmented Hessian = 0.092077
-Calculated RFO step size                       = 0.000275
+2nd lowest eigenvalue of the augmented Hessian = 0.096718
+3rd lowest eigenvalue of the augmented Hessian = 0.123181
+Calculated RFO step size                       = 0.001016
 Trust radius is 0.300000
-GDIIS: Lagrange Multiplier is too small. (5.705114e-09)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (5.736764e-09)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (6.156352e-09)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.917070)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.119472e-04	-2.256641e-02	-2.912877e-01		-5.923991e-05	-1.194163e-02	-1.541428e-01
-	Atom coordinates:	1	H	1.333437e+00	1.313060e+00	4.935765e-01		7.056246e-01	6.948413e-01	2.611894e-01
-	Atom coordinates:	2	H	-9.619406e-01	-9.964877e-01	1.226965e+00		-5.090370e-01	-5.273186e-01	6.492818e-01
-	Atom coordinates:	3	H	-1.368895e+00	9.738671e-01	-1.436867e+00		-7.243878e-01	5.153483e-01	-7.603573e-01
-	Atom coordinates:	4	H	9.975098e-01	-1.381256e+00	-1.447476e+00		5.278594e-01	-7.309294e-01	-7.659711e-01
+	Atom coordinates:	0	C	-2.416764e-03	-2.134673e-02	-2.901310e-01		-1.278896e-03	-1.129620e-02	-1.535307e-01
+	Atom coordinates:	1	H	1.345980e+00	1.313198e+00	4.696350e-01		7.122621e-01	6.949143e-01	2.485201e-01
+	Atom coordinates:	2	H	-9.493289e-01	-9.851685e-01	1.243790e+00		-5.023632e-01	-5.213287e-01	6.581854e-01
+	Atom coordinates:	3	H	-1.379516e+00	9.667939e-01	-1.432784e+00		-7.300085e-01	5.116053e-01	-7.581964e-01
+	Atom coordinates:	4	H	9.852814e-01	-1.386860e+00	-1.445600e+00		5.213884e-01	-7.338946e-01	-7.649784e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-7.677926e-05	-2.260106e-02	-2.912029e-01		-4.062984e-05	-1.195997e-02	-1.540979e-01
+	Center of Mass:	-1.657543e-03	-2.176454e-02	-2.904096e-01		-8.771342e-04	-1.151730e-02	-1.536781e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-7.678879e-05	-2.260105e-02	-2.912029e-01		-4.063488e-05	-1.195996e-02	-1.540980e-01
+	Center of Core:	-1.657749e-03	-2.176443e-02	-2.904095e-01		-8.772430e-04	-1.151724e-02	-1.536781e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133103e+00	-3.083355e+01
-	Energy of MO:	1	occ	-5.025579e-01	-1.367541e+01
-	Energy of MO:	2	occ	-5.024867e-01	-1.367347e+01
-	Energy of MO:	3	occ	-5.024717e-01	-1.367306e+01
-	Energy of MO:	4	unocc	1.514105e-01	4.120122e+00
-	Energy of MO:	5	unocc	1.809752e-01	4.924625e+00
-	Energy of MO:	6	unocc	1.809889e-01	4.924999e+00
-	Energy of MO:	7	unocc	1.810214e-01	4.925883e+00
+	Energy of MO:	0	occ	-1.133218e+00	-3.083668e+01
+	Energy of MO:	1	occ	-5.029343e-01	-1.368565e+01
+	Energy of MO:	2	occ	-5.026906e-01	-1.367902e+01
+	Energy of MO:	3	occ	-5.019762e-01	-1.365958e+01
+	Energy of MO:	4	unocc	1.514389e-01	4.120896e+00
+	Energy of MO:	5	unocc	1.807585e-01	4.918729e+00
+	Energy of MO:	6	unocc	1.810985e-01	4.927982e+00
+	Energy of MO:	7	unocc	1.812032e-01	4.930831e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
+	Electronic energy(SCF):	-6.727462e+00	-1.830650e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535396e+00	2.050502e+02
+	Core repulsion energy:	7.536231e+00	2.050729e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-3.507796e-04	2.199380e-04	-4.123942e-04	5.843697e-04		-8.915929e-04	5.590267e-04	-1.048202e-03	1.485320e-03
+	Total Dipole moment(SCF):	-4.615997e-03	2.330822e-03	1.672874e-03	5.434949e-03		-1.173270e-02	5.924361e-03	4.252024e-03	1.381426e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-6.292482e-04	4.943147e-04	-1.083700e-03	1.347110e-03		-1.599390e-03	1.256423e-03	-2.754491e-03	3.424013e-03
+	Electronic Dipole moment(SCF):	-1.062770e-02	5.639164e-03	3.878809e-03	1.264094e-02		-2.701292e-02	1.433333e-02	9.858951e-03	3.213006e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		2.784687e-04	-2.743767e-04	6.713056e-04	7.768389e-04		7.077969e-04	-6.973962e-04	1.706289e-03	1.974528e-03
+	Core Dipole moment:		6.011700e-03	-3.308342e-03	-2.205935e-03	7.207760e-03		1.528022e-02	-8.408967e-03	-5.606928e-03	1.832030e-02
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.466623e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.664185e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.663132e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.672570e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.666340e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466422e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.657346e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.690841e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.702799e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.613238e-02
 
 
-actual energy change          = -1.434118e-08
-expected energy change        = -1.029926e-08
-actual/expected energy change = 1.392448
+actual energy change          = -3.466609e-07
+expected energy change        = -2.217668e-07
+actual/expected energy change = 1.563178
 
 	====== Optimization Logs ======
-	Energy difference:  -1.434118e-08 [a.u.]
-	Max gradient:  6.728199e-05 [a.u.]
-	Rms gradient:  3.674187e-05 [a.u.]
+	Energy difference:  -3.466609e-07 [a.u.]
+	Max gradient:  4.730605e-04 [a.u.]
+	Rms gradient:  2.335453e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 35
 
-Eigenvalues of the raw Hessian:
-8.375311e-02,	9.605292e-02,	1.421797e-01,	1.609944e-01,	4.138940e-01,	5.918910e-01
-1.262301e+00,	1.365367e+00,	7.880444e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-8.375470e-02,	9.605363e-02,	1.421801e-01,	1.609976e-01,	4.138956e-01,	5.918920e-01
-1.262302e+00,	1.365367e+00,	7.880445e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
+Lowest eigenvalue of the augmented Hessian     = -0.000001
+2nd lowest eigenvalue of the augmented Hessian = 0.097857
+3rd lowest eigenvalue of the augmented Hessian = 0.122364
+Calculated RFO step size                       = 0.001603
+Trust radius is 0.300000
+				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Atom coordinates:	0	C	-2.004785e-03	-2.164575e-02	-2.903735e-01		-1.060886e-03	-1.145444e-02	-1.536590e-01
+	Atom coordinates:	1	H	1.346075e+00	1.313639e+00	4.698646e-01		7.123120e-01	6.951481e-01	2.486416e-01
+	Atom coordinates:	2	H	-9.496349e-01	-9.846237e-01	1.243013e+00		-5.025252e-01	-5.210404e-01	6.577744e-01
+	Atom coordinates:	3	H	-1.379736e+00	9.664660e-01	-1.431940e+00		-7.301249e-01	5.114318e-01	-7.577501e-01
+	Atom coordinates:	4	H	9.853012e-01	-1.387220e+00	-1.445653e+00		5.213990e-01	-7.340850e-01	-7.650068e-01
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Mass:	-1.374986e-03	-2.196962e-02	-2.905759e-01		-7.276114e-04	-1.162582e-02	-1.537661e-01
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Core:	-1.375157e-03	-2.196954e-02	-2.905759e-01		-7.277017e-04	-1.162578e-02	-1.537661e-01
+
+			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
+	Energy of MO:	0	occ	-1.133260e+00	-3.083782e+01
+	Energy of MO:	1	occ	-5.029626e-01	-1.368642e+01
+	Energy of MO:	2	occ	-5.026333e-01	-1.367746e+01
+	Energy of MO:	3	occ	-5.020379e-01	-1.366126e+01
+	Energy of MO:	4	unocc	1.514505e-01	4.121211e+00
+	Energy of MO:	5	unocc	1.807897e-01	4.919578e+00
+	Energy of MO:	6	unocc	1.810919e-01	4.927801e+00
+	Energy of MO:	7	unocc	1.812068e-01	4.930926e+00
+
+				|   [a.u.]   |   [eV]   |
+	Electronic energy(SCF):	-6.727462e+00	-1.830650e+02
+	Note that this electronic energy includes core-repulsions.
+
+				|   [a.u.]   |   [eV]   |
+	Core repulsion energy:	7.536537e+00	2.050812e+02
+
+					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Total Dipole moment(SCF):	-3.416768e-03	2.459885e-03	1.356852e-03	4.423390e-03		-8.684559e-03	6.252405e-03	3.448775e-03	1.124314e-02
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Electronic Dipole moment(SCF):	-8.403669e-03	5.024408e-03	2.959637e-03	1.022867e-02		-2.136000e-02	1.277077e-02	7.522649e-03	2.599870e-02
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Core Dipole moment:		4.986901e-03	-2.564523e-03	-1.602785e-03	5.832228e-03		1.267544e-02	-6.518370e-03	-4.073875e-03	1.482405e-02
+
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466330e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.660812e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.683631e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.696438e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.622417e-02
+
+
+actual energy change          = -6.082780e-07
+expected energy change        = -4.019423e-07
+actual/expected energy change = 1.513346
+
+	====== Optimization Logs ======
+	Energy difference:  -6.082780e-07 [a.u.]
+	Max gradient:  4.081305e-04 [a.u.]
+	Rms gradient:  2.128149e-04 [a.u.]
+
+
+
+==========  START: BFGS step 36
+
+Lowest eigenvalue of the augmented Hessian     = -0.000001
+2nd lowest eigenvalue of the augmented Hessian = 0.099375
+3rd lowest eigenvalue of the augmented Hessian = 0.118882
+Calculated RFO step size                       = 0.002290
+Trust radius is 0.300000
+				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Atom coordinates:	0	C	-1.330454e-03	-2.207436e-02	-2.908788e-01		-7.040457e-04	-1.168125e-02	-1.539264e-01
+	Atom coordinates:	1	H	1.345841e+00	1.314083e+00	4.704863e-01		7.121882e-01	6.953830e-01	2.489706e-01
+	Atom coordinates:	2	H	-9.499629e-01	-9.835934e-01	1.242449e+00		-5.026987e-01	-5.204952e-01	6.574757e-01
+	Atom coordinates:	3	H	-1.380131e+00	9.661963e-01	-1.430938e+00		-7.303339e-01	5.112891e-01	-7.572196e-01
+	Atom coordinates:	4	H	9.855836e-01	-1.387996e+00	-1.446208e+00		5.215484e-01	-7.344956e-01	-7.653003e-01
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Mass:	-9.124948e-04	-2.226359e-02	-2.909225e-01		-4.828714e-04	-1.178138e-02	-1.539495e-01
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Core:	-9.126079e-04	-2.226354e-02	-2.909225e-01		-4.829313e-04	-1.178136e-02	-1.539495e-01
+
+			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
+	Energy of MO:	0	occ	-1.133246e+00	-3.083744e+01
+	Energy of MO:	1	occ	-5.029805e-01	-1.368690e+01
+	Energy of MO:	2	occ	-5.025326e-01	-1.367472e+01
+	Energy of MO:	3	occ	-5.021108e-01	-1.366324e+01
+	Energy of MO:	4	unocc	1.514474e-01	4.121126e+00
+	Energy of MO:	5	unocc	1.808194e-01	4.920386e+00
+	Energy of MO:	6	unocc	1.810481e-01	4.926610e+00
+	Energy of MO:	7	unocc	1.812119e-01	4.931067e+00
+
+				|   [a.u.]   |   [eV]   |
+	Electronic energy(SCF):	-6.727463e+00	-1.830650e+02
+	Note that this electronic energy includes core-repulsions.
+
+				|   [a.u.]   |   [eV]   |
+	Core repulsion energy:	7.536436e+00	2.050785e+02
+
+					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Total Dipole moment(SCF):	-1.874539e-03	2.094492e-03	4.738731e-04	2.850500e-03		-4.764604e-03	5.323667e-03	1.204465e-03	7.245249e-03
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Electronic Dipole moment(SCF):	-5.184042e-03	3.592846e-03	8.196678e-04	6.360400e-03		-1.317652e-02	9.132105e-03	2.083388e-03	1.616653e-02
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Core Dipole moment:		3.309503e-03	-1.498354e-03	-3.457947e-04	3.649308e-03		8.411919e-03	-3.808438e-03	-8.789227e-04	9.275618e-03
+
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466353e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.662838e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.672034e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.688546e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.640107e-02
+
+
+actual energy change          = -7.425833e-07
+expected energy change        = -5.221196e-07
+actual/expected energy change = 1.422248
+
+	====== Optimization Logs ======
+	Energy difference:  -7.425833e-07 [a.u.]
+	Max gradient:  4.384045e-04 [a.u.]
+	Rms gradient:  2.040579e-04 [a.u.]
+
+
+
+==========  START: BFGS step 37
+
+Lowest eigenvalue of the augmented Hessian     = -0.000001
+2nd lowest eigenvalue of the augmented Hessian = 0.101015
+3rd lowest eigenvalue of the augmented Hessian = 0.107491
+Calculated RFO step size                       = 0.002065
+Trust radius is 0.300000
+				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Atom coordinates:	0	C	-7.418877e-04	-2.234824e-02	-2.913855e-01		-3.925901e-04	-1.182618e-02	-1.541946e-01
+	Atom coordinates:	1	H	1.345334e+00	1.314249e+00	4.711895e-01		7.119201e-01	6.954706e-01	2.493428e-01
+	Atom coordinates:	2	H	-9.500994e-01	-9.826517e-01	1.242505e+00		-5.027709e-01	-5.199969e-01	6.575056e-01
+	Atom coordinates:	3	H	-1.380480e+00	9.661746e-01	-1.430385e+00		-7.305185e-01	5.112776e-01	-7.569270e-01
+	Atom coordinates:	4	H	9.859871e-01	-1.388807e+00	-1.447014e+00		5.217619e-01	-7.349251e-01	-7.657267e-01
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Mass:	-5.088255e-04	-2.245143e-02	-2.912700e-01		-2.692589e-04	-1.188079e-02	-1.541335e-01
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Core:	-5.088886e-04	-2.245140e-02	-2.912700e-01		-2.692922e-04	-1.188077e-02	-1.541335e-01
+
+			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
+	Energy of MO:	0	occ	-1.133173e+00	-3.083544e+01
+	Energy of MO:	1	occ	-5.029638e-01	-1.368645e+01
+	Energy of MO:	2	occ	-5.024815e-01	-1.367333e+01
+	Energy of MO:	3	occ	-5.021232e-01	-1.366358e+01
+	Energy of MO:	4	unocc	1.514284e-01	4.120610e+00
+	Energy of MO:	5	unocc	1.808265e-01	4.920578e+00
+	Energy of MO:	6	unocc	1.810047e-01	4.925429e+00
+	Energy of MO:	7	unocc	1.811999e-01	4.930740e+00
+
+				|   [a.u.]   |   [eV]   |
+	Electronic energy(SCF):	-6.727463e+00	-1.830651e+02
+	Note that this electronic energy includes core-repulsions.
+
+				|   [a.u.]   |   [eV]   |
+	Core repulsion energy:	7.535903e+00	2.050640e+02
+
+					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Total Dipole moment(SCF):	-9.033288e-04	1.353734e-03	-5.381553e-04	1.714121e-03		-2.296033e-03	3.440849e-03	-1.367855e-03	4.356861e-03
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Electronic Dipole moment(SCF):	-2.748774e-03	2.170805e-03	-1.452798e-03	3.791936e-03		-6.986689e-03	5.517636e-03	-3.692644e-03	9.638141e-03
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Core Dipole moment:		1.845446e-03	-8.170707e-04	9.146425e-04	2.215817e-03		4.690656e-03	-2.076787e-03	2.324790e-03	5.632046e-03
+
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466502e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.662239e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.662150e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.683874e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.656761e-02
+
+
+actual energy change          = -4.787740e-07
+expected energy change        = -3.655755e-07
+actual/expected energy change = 1.309645
+
+	====== Optimization Logs ======
+	Energy difference:  -4.787740e-07 [a.u.]
+	Max gradient:  3.758769e-04 [a.u.]
+	Rms gradient:  1.950064e-04 [a.u.]
+
+
+
+==========  START: BFGS step 38
+
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.083755
-3rd lowest eigenvalue of the augmented Hessian = 0.096054
-Calculated RFO step size                       = 0.000175
+2nd lowest eigenvalue of the augmented Hessian = 0.098008
+3rd lowest eigenvalue of the augmented Hessian = 0.112690
+Calculated RFO step size                       = 0.000933
 Trust radius is 0.300000
-GDIIS: Lagrange Multiplier is too small. (5.613469e-09)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (5.621521e-09)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (5.712246e-09)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.758381)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.502168e-04	-2.255958e-02	-2.912406e-01		-7.949130e-05	-1.193801e-02	-1.541179e-01
-	Atom coordinates:	1	H	1.333442e+00	1.313106e+00	4.935089e-01		7.056269e-01	6.948658e-01	2.611537e-01
-	Atom coordinates:	2	H	-9.620136e-01	-9.965153e-01	1.226977e+00		-5.090757e-01	-5.273332e-01	6.492880e-01
-	Atom coordinates:	3	H	-1.368813e+00	9.738413e-01	-1.436809e+00		-7.243446e-01	5.153346e-01	-7.603265e-01
-	Atom coordinates:	4	H	9.975351e-01	-1.381256e+00	-1.447525e+00		5.278729e-01	-7.309292e-01	-7.659973e-01
+	Atom coordinates:	0	C	-5.476991e-04	-2.235329e-02	-2.915740e-01		-2.898299e-04	-1.182885e-02	-1.542943e-01
+	Atom coordinates:	1	H	1.344981e+00	1.314188e+00	4.714956e-01		7.117332e-01	6.954381e-01	2.495047e-01
+	Atom coordinates:	2	H	-9.500434e-01	-9.823645e-01	1.242845e+00		-5.027413e-01	-5.198449e-01	6.576851e-01
+	Atom coordinates:	3	H	-1.380571e+00	9.663049e-01	-1.430409e+00		-7.305668e-01	5.113465e-01	-7.569397e-01
+	Atom coordinates:	4	H	9.861814e-01	-1.389158e+00	-1.447447e+00		5.218647e-01	-7.351109e-01	-7.659558e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.030265e-04	-2.259638e-02	-2.911706e-01		-5.451930e-05	-1.195749e-02	-1.540809e-01
+	Center of Mass:	-3.756407e-04	-2.245490e-02	-2.913993e-01		-1.987805e-04	-1.188262e-02	-1.542019e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.030393e-04	-2.259637e-02	-2.911707e-01		-5.452606e-05	-1.195748e-02	-1.540809e-01
+	Center of Core:	-3.756873e-04	-2.245487e-02	-2.913994e-01		-1.988052e-04	-1.188260e-02	-1.542019e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133103e+00	-3.083354e+01
-	Energy of MO:	1	occ	-5.025573e-01	-1.367539e+01
-	Energy of MO:	2	occ	-5.024897e-01	-1.367355e+01
-	Energy of MO:	3	occ	-5.024691e-01	-1.367299e+01
-	Energy of MO:	4	unocc	1.514104e-01	4.120120e+00
-	Energy of MO:	5	unocc	1.809762e-01	4.924652e+00
-	Energy of MO:	6	unocc	1.809857e-01	4.924911e+00
-	Energy of MO:	7	unocc	1.810235e-01	4.925938e+00
+	Energy of MO:	0	occ	-1.133114e+00	-3.083385e+01
+	Energy of MO:	1	occ	-5.029320e-01	-1.368559e+01
+	Energy of MO:	2	occ	-5.024878e-01	-1.367350e+01
+	Energy of MO:	3	occ	-5.021042e-01	-1.366306e+01
+	Energy of MO:	4	unocc	1.514131e-01	4.120192e+00
+	Energy of MO:	5	unocc	1.808194e-01	4.920387e+00
+	Energy of MO:	6	unocc	1.809921e-01	4.925085e+00
+	Energy of MO:	7	unocc	1.811808e-01	4.930220e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
+	Electronic energy(SCF):	-6.727464e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535394e+00	2.050501e+02
+	Core repulsion energy:	7.535477e+00	2.050524e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-2.927823e-04	1.207688e-04	-3.212827e-04	4.511420e-04		-7.441785e-04	3.069636e-04	-8.166194e-04	1.146689e-03
+	Total Dipole moment(SCF):	-8.229335e-04	8.733679e-04	-9.840164e-04	1.551863e-03		-2.091689e-03	2.219880e-03	-2.501121e-03	3.944444e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-6.664465e-04	4.121474e-04	-8.755397e-04	1.174983e-03		-1.693938e-03	1.047574e-03	-2.225400e-03	2.986511e-03
+	Electronic Dipole moment(SCF):	-2.185335e-03	1.677875e-03	-2.367608e-03	3.632701e-03		-5.554568e-03	4.264734e-03	-6.017860e-03	9.233408e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		3.736642e-04	-2.913786e-04	5.542570e-04	7.291963e-04		9.497600e-04	-7.406108e-04	1.408781e-03	1.853433e-03
+	Core Dipole moment:		1.362401e-03	-8.045070e-04	1.383591e-03	2.101831e-03		3.462880e-03	-2.044853e-03	3.516739e-03	5.342323e-03
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
 	Mulliken charge:	0	0	C	4.000000e+00	-3.466623e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.664201e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.664138e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.671890e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.666006e-02
+	Mulliken charge:	0	1	H	1.000000e+00	8.660936e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.659152e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.683667e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.662474e-02
 
 
-actual energy change          = -8.441450e-09
-expected energy change        = -6.264373e-09
-actual/expected energy change = 1.347533
+actual energy change          = -1.483135e-07
+expected energy change        = -1.159527e-07
+actual/expected energy change = 1.279086
 
 	====== Optimization Logs ======
-	Energy difference:  -8.441450e-09 [a.u.]
-	Max gradient:  6.470524e-05 [a.u.]
-	Rms gradient:  2.810027e-05 [a.u.]
+	Energy difference:  -1.483135e-07 [a.u.]
+	Max gradient:  2.624712e-04 [a.u.]
+	Rms gradient:  1.499906e-04 [a.u.]
 
 
 
-==========  START: BFGS step 36
+==========  START: BFGS step 39
 
-Eigenvalues of the raw Hessian:
-8.463051e-02,	1.054075e-01,	1.363427e-01,	1.518662e-01,	3.837936e-01,	5.325964e-01
-1.049499e+00,	1.268962e+00,	7.950973e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-8.463150e-02,	1.054084e-01,	1.363429e-01,	1.518666e-01,	3.837938e-01,	5.325965e-01
-1.049499e+00,	1.268963e+00,	7.950974e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.084631
-3rd lowest eigenvalue of the augmented Hessian = 0.105408
-Calculated RFO step size                       = 0.000126
+2nd lowest eigenvalue of the augmented Hessian = 0.098408
+3rd lowest eigenvalue of the augmented Hessian = 0.121285
+Calculated RFO step size                       = 0.000357
 Trust radius is 0.300000
-GDIIS: Lagrange Multiplier is too small. (4.485976e-09)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (5.292814e-09)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (5.478907e-09)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (8.775550e-09)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.888993e-04	-2.256492e-02	-2.911935e-01		-9.996122e-05	-1.194084e-02	-1.540930e-01
-	Atom coordinates:	1	H	1.333430e+00	1.313101e+00	4.934980e-01		7.056208e-01	6.948632e-01	2.611479e-01
-	Atom coordinates:	2	H	-9.620249e-01	-9.965021e-01	1.227015e+00		-5.090816e-01	-5.273262e-01	6.493085e-01
-	Atom coordinates:	3	H	-1.368751e+00	9.738070e-01	-1.436822e+00		-7.243116e-01	5.153164e-01	-7.603333e-01
-	Atom coordinates:	4	H	9.975342e-01	-1.381225e+00	-1.447587e+00		5.278724e-01	-7.309127e-01	-7.660302e-01
+	Atom coordinates:	0	C	-5.266543e-04	-2.229672e-02	-2.915865e-01		-2.786935e-04	-1.179892e-02	-1.543009e-01
+	Atom coordinates:	1	H	1.344831e+00	1.314149e+00	4.715472e-01		7.116537e-01	6.954176e-01	2.495320e-01
+	Atom coordinates:	2	H	-9.499711e-01	-9.823939e-01	1.243047e+00		-5.027030e-01	-5.198605e-01	6.577922e-01
+	Atom coordinates:	3	H	-1.380533e+00	9.664082e-01	-1.430532e+00		-7.305464e-01	5.114012e-01	-7.570051e-01
+	Atom coordinates:	4	H	9.861997e-01	-1.389250e+00	-1.447565e+00		5.218744e-01	-7.351594e-01	-7.660182e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.295571e-04	-2.260004e-02	-2.911383e-01		-6.855864e-05	-1.195943e-02	-1.540638e-01
+	Center of Mass:	-3.612071e-04	-2.241610e-02	-2.914079e-01		-1.911426e-04	-1.186209e-02	-1.542064e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.295731e-04	-2.260003e-02	-2.911383e-01		-6.856715e-05	-1.195942e-02	-1.540638e-01
+	Center of Core:	-3.612519e-04	-2.241607e-02	-2.914079e-01		-1.911663e-04	-1.186207e-02	-1.542064e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133105e+00	-3.083360e+01
-	Energy of MO:	1	occ	-5.025536e-01	-1.367529e+01
-	Energy of MO:	2	occ	-5.024930e-01	-1.367364e+01
-	Energy of MO:	3	occ	-5.024712e-01	-1.367305e+01
-	Energy of MO:	4	unocc	1.514110e-01	4.120136e+00
-	Energy of MO:	5	unocc	1.809769e-01	4.924673e+00
-	Energy of MO:	6	unocc	1.809866e-01	4.924935e+00
-	Energy of MO:	7	unocc	1.810233e-01	4.925933e+00
+	Energy of MO:	0	occ	-1.133091e+00	-3.083321e+01
+	Energy of MO:	1	occ	-5.029102e-01	-1.368499e+01
+	Energy of MO:	2	occ	-5.024931e-01	-1.367364e+01
+	Energy of MO:	3	occ	-5.021031e-01	-1.366303e+01
+	Energy of MO:	4	unocc	1.514069e-01	4.120025e+00
+	Energy of MO:	5	unocc	1.808188e-01	4.920369e+00
+	Energy of MO:	6	unocc	1.809878e-01	4.924969e+00
+	Energy of MO:	7	unocc	1.811703e-01	4.929935e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
+	Electronic energy(SCF):	-6.727464e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535410e+00	2.050506e+02
+	Core repulsion energy:	7.535307e+00	2.050478e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-2.826747e-04	6.052512e-05	-2.734510e-04	3.979243e-04		-7.184876e-04	1.538395e-04	-6.950433e-04	1.011423e-03
+	Total Dipole moment(SCF):	-9.493254e-04	7.036281e-04	-1.058203e-03	1.586224e-03		-2.412945e-03	1.788445e-03	-2.689685e-03	4.031779e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-7.525618e-04	3.386048e-04	-7.104530e-04	1.088920e-03		-1.912822e-03	8.606478e-04	-1.805792e-03	2.767758e-03
+	Electronic Dipole moment(SCF):	-2.259378e-03	1.648851e-03	-2.472794e-03	3.733391e-03		-5.742767e-03	4.190961e-03	-6.285216e-03	9.489335e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		4.698871e-04	-2.780797e-04	4.370020e-04	6.993518e-04		1.194334e-03	-7.068083e-04	1.110749e-03	1.777575e-03
+	Core Dipole moment:		1.310053e-03	-9.452227e-04	1.414591e-03	2.147266e-03		3.329822e-03	-2.402517e-03	3.595532e-03	5.457806e-03
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.466619e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.663997e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.665053e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.671520e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.665618e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466670e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.660428e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.659186e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.684237e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.662846e-02
 
 
-actual energy change          = -3.698435e-09
-expected energy change        = -2.729969e-09
-actual/expected energy change = 1.354754
+actual energy change          = -5.512756e-08
+expected energy change        = -3.609679e-08
+actual/expected energy change = 1.527215
 
 	====== Optimization Logs ======
-	Energy difference:  -3.698435e-09 [a.u.]
-	Max gradient:  5.960287e-05 [a.u.]
-	Rms gradient:  2.451078e-05 [a.u.]
+	Energy difference:  -5.512756e-08 [a.u.]
+	Max gradient:  1.925694e-04 [a.u.]
+	Rms gradient:  1.148795e-04 [a.u.]
 
 
 
-==========  START: BFGS step 37
+==========  START: BFGS step 40
 
-Eigenvalues of the raw Hessian:
-8.336990e-02,	9.571337e-02,	1.378896e-01,	1.463435e-01,	3.642399e-01,	5.062323e-01
-9.715513e-01,	1.279149e+00,	6.991428e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-8.337006e-02,	9.571385e-02,	1.378899e-01,	1.463437e-01,	3.642401e-01,	5.062323e-01
-9.715514e-01,	1.279149e+00,	6.991428e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.083370
-3rd lowest eigenvalue of the augmented Hessian = 0.095714
-Calculated RFO step size                       = 0.000103
+2nd lowest eigenvalue of the augmented Hessian = 0.099550
+3rd lowest eigenvalue of the augmented Hessian = 0.118062
+Calculated RFO step size                       = 0.000468
 Trust radius is 0.300000
-GDIIS: Lagrange Multiplier is too small. (1.765264e-09)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (4.057587e-09)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (4.996586e-09)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (8.790778e-09)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-2.045950e-04	-2.257523e-02	-2.911623e-01		-1.082670e-04	-1.194630e-02	-1.540764e-01
-	Atom coordinates:	1	H	1.333413e+00	1.313091e+00	4.935130e-01		7.056117e-01	6.948577e-01	2.611558e-01
-	Atom coordinates:	2	H	-9.620158e-01	-9.964784e-01	1.227049e+00		-5.090768e-01	-5.273136e-01	6.493264e-01
-	Atom coordinates:	3	H	-1.368711e+00	9.737778e-01	-1.436849e+00		-7.242906e-01	5.153010e-01	-7.603479e-01
-	Atom coordinates:	4	H	9.975183e-01	-1.381199e+00	-1.447640e+00		5.278640e-01	-7.308988e-01	-7.660579e-01
+	Atom coordinates:	0	C	-5.102912e-04	-2.222079e-02	-2.915554e-01		-2.700345e-04	-1.175873e-02	-1.542845e-01
+	Atom coordinates:	1	H	1.344634e+00	1.314177e+00	4.715566e-01		7.115494e-01	6.954324e-01	2.495370e-01
+	Atom coordinates:	2	H	-9.498594e-01	-9.825337e-01	1.243264e+00		-5.026440e-01	-5.199344e-01	6.579069e-01
+	Atom coordinates:	3	H	-1.380402e+00	9.665615e-01	-1.430697e+00		-7.304772e-01	5.114823e-01	-7.570923e-01
+	Atom coordinates:	4	H	9.861380e-01	-1.389367e+00	-1.447657e+00		5.218418e-01	-7.352216e-01	-7.660671e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.403219e-04	-2.260711e-02	-2.911169e-01		-7.425517e-05	-1.196317e-02	-1.540524e-01
+	Center of Mass:	-3.499845e-04	-2.236401e-02	-2.913865e-01		-1.852038e-04	-1.183453e-02	-1.541951e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.403393e-04	-2.260710e-02	-2.911169e-01		-7.426438e-05	-1.196316e-02	-1.540524e-01
+	Center of Core:	-3.500279e-04	-2.236398e-02	-2.913866e-01		-1.852268e-04	-1.183451e-02	-1.541951e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133107e+00	-3.083366e+01
-	Energy of MO:	1	occ	-5.025497e-01	-1.367518e+01
-	Energy of MO:	2	occ	-5.024955e-01	-1.367371e+01
-	Energy of MO:	3	occ	-5.024742e-01	-1.367313e+01
-	Energy of MO:	4	unocc	1.514116e-01	4.120152e+00
-	Energy of MO:	5	unocc	1.809775e-01	4.924687e+00
-	Energy of MO:	6	unocc	1.809887e-01	4.924992e+00
-	Energy of MO:	7	unocc	1.810221e-01	4.925901e+00
+	Energy of MO:	0	occ	-1.133068e+00	-3.083260e+01
+	Energy of MO:	1	occ	-5.028765e-01	-1.368408e+01
+	Energy of MO:	2	occ	-5.024962e-01	-1.367373e+01
+	Energy of MO:	3	occ	-5.021167e-01	-1.366340e+01
+	Energy of MO:	4	unocc	1.514011e-01	4.119865e+00
+	Energy of MO:	5	unocc	1.808244e-01	4.920521e+00
+	Energy of MO:	6	unocc	1.809810e-01	4.924784e+00
+	Energy of MO:	7	unocc	1.811568e-01	4.929567e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
+	Electronic energy(SCF):	-6.727464e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535426e+00	2.050510e+02
+	Core repulsion energy:	7.535144e+00	2.050434e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-2.793929e-04	2.944236e-05	-2.518003e-04	3.772673e-04		-7.101460e-04	7.483502e-05	-6.400127e-04	9.589181e-04
+	Total Dipole moment(SCF):	-1.107325e-03	5.321088e-04	-1.059657e-03	1.622400e-03		-2.814541e-03	1.352486e-03	-2.693379e-03	4.123730e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-7.883228e-04	2.818751e-04	-6.110774e-04	1.036495e-03		-2.003717e-03	7.164552e-04	-1.553204e-03	2.634508e-03
+	Electronic Dipole moment(SCF):	-2.376675e-03	1.666231e-03	-2.396854e-03	3.764282e-03		-6.040906e-03	4.235138e-03	-6.092196e-03	9.567852e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		5.089299e-04	-2.524328e-04	3.592771e-04	6.721696e-04		1.293571e-03	-6.416202e-04	9.131914e-04	1.708485e-03
+	Core Dipole moment:		1.269349e-03	-1.134122e-03	1.337197e-03	2.164619e-03		3.226365e-03	-2.882652e-03	3.398817e-03	5.501915e-03
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.466614e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.663879e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.665589e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.671223e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.665452e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466713e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.660228e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.659859e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.684565e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.662482e-02
 
 
-actual energy change          = -2.325050e-09
-expected energy change        = -1.504626e-09
-actual/expected energy change = 1.545268
+actual energy change          = -8.960259e-08
+expected energy change        = -5.626641e-08
+actual/expected energy change = 1.592470
 
 	====== Optimization Logs ======
-	Energy difference:  -2.325050e-09 [a.u.]
-	Max gradient:  5.430156e-05 [a.u.]
-	Rms gradient:  2.538998e-05 [a.u.]
+	Energy difference:  -8.960259e-08 [a.u.]
+	Max gradient:  2.002341e-04 [a.u.]
+	Rms gradient:  1.079451e-04 [a.u.]
 
 
 
-==========  START: BFGS step 38
+==========  START: BFGS step 41
+
+Lowest eigenvalue of the augmented Hessian     = -0.000000
+2nd lowest eigenvalue of the augmented Hessian = 0.100292
+3rd lowest eigenvalue of the augmented Hessian = 0.112090
+Calculated RFO step size                       = 0.000915
+Trust radius is 0.300000
+				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Atom coordinates:	0	C	-4.535908e-04	-2.213861e-02	-2.914587e-01		-2.400299e-04	-1.171525e-02	-1.542333e-01
+	Atom coordinates:	1	H	1.344255e+00	1.314409e+00	4.715257e-01		7.113492e-01	6.955550e-01	2.495206e-01
+	Atom coordinates:	2	H	-9.496507e-01	-9.828703e-01	1.243524e+00		-5.025335e-01	-5.201125e-01	6.580446e-01
+	Atom coordinates:	3	H	-1.380047e+00	9.668476e-01	-1.430916e+00		-7.302892e-01	5.116337e-01	-7.572081e-01
+	Atom coordinates:	4	H	9.858957e-01	-1.389631e+00	-1.447764e+00		5.217135e-01	-7.353609e-01	-7.661238e-01
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Mass:	-3.110963e-04	-2.230766e-02	-2.913202e-01		-1.646251e-04	-1.180470e-02	-1.541600e-01
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Core:	-3.111349e-04	-2.230761e-02	-2.913203e-01		-1.646455e-04	-1.180468e-02	-1.541600e-01
+
+			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
+	Energy of MO:	0	occ	-1.133042e+00	-3.083189e+01
+	Energy of MO:	1	occ	-5.028085e-01	-1.368222e+01
+	Energy of MO:	2	occ	-5.024951e-01	-1.367370e+01
+	Energy of MO:	3	occ	-5.021661e-01	-1.366474e+01
+	Energy of MO:	4	unocc	1.513942e-01	4.119679e+00
+	Energy of MO:	5	unocc	1.808447e-01	4.921074e+00
+	Energy of MO:	6	unocc	1.809676e-01	4.924418e+00
+	Energy of MO:	7	unocc	1.811328e-01	4.928913e+00
+
+				|   [a.u.]   |   [eV]   |
+	Electronic energy(SCF):	-6.727464e+00	-1.830651e+02
+	Note that this electronic energy includes core-repulsions.
+
+				|   [a.u.]   |   [eV]   |
+	Core repulsion energy:	7.534954e+00	2.050382e+02
+
+					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Total Dipole moment(SCF):	-1.246107e-03	2.807186e-04	-9.624672e-04	1.599352e-03		-3.167288e-03	7.135156e-04	-2.446348e-03	4.065149e-03
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Electronic Dipole moment(SCF):	-2.374414e-03	1.619241e-03	-2.059182e-03	3.535536e-03		-6.035159e-03	4.115701e-03	-5.233921e-03	8.986438e-03
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Core Dipole moment:		1.128307e-03	-1.338522e-03	1.096715e-03	2.065794e-03		2.867871e-03	-3.402185e-03	2.787573e-03	5.250725e-03
+
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466761e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.660633e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.661380e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.683679e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.661921e-02
+
+
+actual energy change          = -1.924825e-07
+expected energy change        = -1.233650e-07
+actual/expected energy change = 1.560268
+
+	====== Optimization Logs ======
+	Energy difference:  -1.924825e-07 [a.u.]
+	Max gradient:  2.254263e-04 [a.u.]
+	Rms gradient:  1.113499e-04 [a.u.]
+
+
+
+==========  START: BFGS step 42
 
-Eigenvalues of the raw Hessian:
-7.923951e-02,	8.770569e-02,	1.416208e-01,	1.435476e-01,	3.132359e-01,	4.941665e-01
-9.866581e-01,	1.292202e+00,	4.207259e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-7.923954e-02,	8.770580e-02,	1.416213e-01,	1.435478e-01,	3.132362e-01,	4.941665e-01
-9.866581e-01,	1.292202e+00,	4.207260e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.079240
-3rd lowest eigenvalue of the augmented Hessian = 0.087706
-Calculated RFO step size                       = 0.000149
+2nd lowest eigenvalue of the augmented Hessian = 0.096530
+3rd lowest eigenvalue of the augmented Hessian = 0.100870
+Calculated RFO step size                       = 0.001632
 Trust radius is 0.300000
-GDIIS: Lagrange Multiplier is too small. (3.234702e-10)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (1.788093e-09)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (3.417404e-09)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (9.632340e-09)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-2.022037e-04	-2.259574e-02	-2.911204e-01		-1.070016e-04	-1.195715e-02	-1.540543e-01
-	Atom coordinates:	1	H	1.333385e+00	1.313091e+00	4.935459e-01		7.055969e-01	6.948581e-01	2.611732e-01
-	Atom coordinates:	2	H	-9.620051e-01	-9.964421e-01	1.227089e+00		-5.090712e-01	-5.272945e-01	6.493477e-01
-	Atom coordinates:	3	H	-1.368657e+00	9.737313e-01	-1.436886e+00		-7.242619e-01	5.152764e-01	-7.603674e-01
-	Atom coordinates:	4	H	9.974789e-01	-1.381168e+00	-1.447718e+00		5.278431e-01	-7.308828e-01	-7.660992e-01
+	Atom coordinates:	0	C	-3.130351e-04	-2.213434e-02	-2.912708e-01		-1.656510e-04	-1.171299e-02	-1.541339e-01
+	Atom coordinates:	1	H	1.343637e+00	1.315055e+00	4.714317e-01		7.110218e-01	6.958973e-01	2.494709e-01
+	Atom coordinates:	2	H	-9.493265e-01	-9.834640e-01	1.243701e+00		-5.023619e-01	-5.204267e-01	6.581382e-01
+	Atom coordinates:	3	H	-1.379328e+00	9.672837e-01	-1.431094e+00		-7.299088e-01	5.118645e-01	-7.573023e-01
+	Atom coordinates:	4	H	9.853308e-01	-1.390124e+00	-1.447857e+00		5.214146e-01	-7.356221e-01	-7.661730e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.386819e-04	-2.262118e-02	-2.910882e-01		-7.338731e-05	-1.197061e-02	-1.540372e-01
+	Center of Mass:	-2.146958e-04	-2.230472e-02	-2.911913e-01		-1.136121e-04	-1.180315e-02	-1.540918e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.386991e-04	-2.262117e-02	-2.910882e-01		-7.339641e-05	-1.197061e-02	-1.540372e-01
+	Center of Core:	-2.147225e-04	-2.230468e-02	-2.911914e-01		-1.136262e-04	-1.180313e-02	-1.540918e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133110e+00	-3.083373e+01
-	Energy of MO:	1	occ	-5.025433e-01	-1.367501e+01
-	Energy of MO:	2	occ	-5.024995e-01	-1.367382e+01
-	Energy of MO:	3	occ	-5.024788e-01	-1.367325e+01
-	Energy of MO:	4	unocc	1.514123e-01	4.120172e+00
-	Energy of MO:	5	unocc	1.809792e-01	4.924734e+00
-	Energy of MO:	6	unocc	1.809916e-01	4.925072e+00
-	Energy of MO:	7	unocc	1.810193e-01	4.925825e+00
+	Energy of MO:	0	occ	-1.133026e+00	-3.083145e+01
+	Energy of MO:	1	occ	-5.026950e-01	-1.367914e+01
+	Energy of MO:	2	occ	-5.024852e-01	-1.367343e+01
+	Energy of MO:	3	occ	-5.022774e-01	-1.366777e+01
+	Energy of MO:	4	unocc	1.513901e-01	4.119566e+00
+	Energy of MO:	5	unocc	1.808908e-01	4.922329e+00
+	Energy of MO:	6	unocc	1.809497e-01	4.923932e+00
+	Energy of MO:	7	unocc	1.810940e-01	4.927859e+00
+
+				|   [a.u.]   |   [eV]   |
+	Electronic energy(SCF):	-6.727464e+00	-1.830651e+02
+	Note that this electronic energy includes core-repulsions.
+
+				|   [a.u.]   |   [eV]   |
+	Core repulsion energy:	7.534837e+00	2.050350e+02
+
+					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Total Dipole moment(SCF):	-1.175557e-03	-2.173481e-05	-6.879657e-04	1.362242e-03		-2.987970e-03	-5.524439e-05	-1.748635e-03	3.462476e-03
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Electronic Dipole moment(SCF):	-1.954232e-03	1.327424e-03	-1.317289e-03	2.704871e-03		-4.967164e-03	3.373975e-03	-3.348215e-03	6.875098e-03
+
+					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
+	Core Dipole moment:		7.786746e-04	-1.349159e-03	6.293234e-04	1.680063e-03		1.979194e-03	-3.429220e-03	1.599581e-03	4.270294e-03
+
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466786e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.662274e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.663892e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.679757e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.661937e-02
+
+
+actual energy change          = -3.257901e-07
+expected energy change        = -2.180717e-07
+actual/expected energy change = 1.493959
+
+	====== Optimization Logs ======
+	Energy difference:  -3.257901e-07 [a.u.]
+	Max gradient:  2.660805e-04 [a.u.]
+	Rms gradient:  1.298086e-04 [a.u.]
+
+
+
+==========  START: BFGS step 43
+
+Lowest eigenvalue of the augmented Hessian     = -0.000000
+2nd lowest eigenvalue of the augmented Hessian = 0.075339
+3rd lowest eigenvalue of the augmented Hessian = 0.101309
+Calculated RFO step size                       = 0.001992
+Trust radius is 0.300000
+				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Atom coordinates:	0	C	-1.117888e-04	-2.230803e-02	-2.910551e-01		-5.915610e-05	-1.180490e-02	-1.540197e-01
+	Atom coordinates:	1	H	1.342996e+00	1.316043e+00	4.712997e-01		7.106828e-01	6.964197e-01	2.494011e-01
+	Atom coordinates:	2	H	-9.490095e-01	-9.840992e-01	1.243580e+00		-5.021942e-01	-5.207628e-01	6.580741e-01
+	Atom coordinates:	3	H	-1.378422e+00	9.676848e-01	-1.431050e+00		-7.294297e-01	5.120767e-01	-7.572792e-01
+	Atom coordinates:	4	H	9.845479e-01	-1.390704e+00	-1.447863e+00		5.210003e-01	-7.359288e-01	-7.661762e-01
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Mass:	-7.667064e-05	-2.242385e-02	-2.910434e-01		-4.057235e-05	-1.186619e-02	-1.540135e-01
+
+			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
+	Center of Core:	-7.668015e-05	-2.242382e-02	-2.910434e-01		-4.057739e-05	-1.186617e-02	-1.540135e-01
+
+			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
+	Energy of MO:	0	occ	-1.133043e+00	-3.083192e+01
+	Energy of MO:	1	occ	-5.025747e-01	-1.367586e+01
+	Energy of MO:	2	occ	-5.024709e-01	-1.367304e+01
+	Energy of MO:	3	occ	-5.024254e-01	-1.367180e+01
+	Energy of MO:	4	unocc	1.513947e-01	4.119693e+00
+	Energy of MO:	5	unocc	1.809448e-01	4.923799e+00
+	Energy of MO:	6	unocc	1.809550e-01	4.924076e+00
+	Energy of MO:	7	unocc	1.810462e-01	4.926558e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535446e+00	2.050516e+02
+	Core repulsion energy:	7.534962e+00	2.050384e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-2.571166e-04	-5.209718e-06	-2.191220e-04	3.378617e-04		-6.535254e-04	-1.324179e-05	-5.569526e-04	8.587590e-04
+	Total Dipole moment(SCF):	-7.254837e-04	-2.028977e-04	-2.783844e-04	8.031139e-04		-1.843996e-03	-5.157145e-04	-7.075827e-04	2.041312e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-7.600984e-04	1.962105e-04	-4.742238e-04	9.171349e-04		-1.931978e-03	4.987174e-04	-1.205357e-03	2.331125e-03
+	Electronic Dipole moment(SCF):	-1.003558e-03	7.142141e-04	-3.710670e-04	1.286438e-03		-2.550791e-03	1.815351e-03	-9.431585e-04	3.269799e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		5.029818e-04	-2.014202e-04	2.551018e-04	5.988637e-04		1.278452e-03	-5.119592e-04	6.484043e-04	1.522160e-03
+	Core Dipole moment:		2.780747e-04	-9.171117e-04	9.268263e-05	9.628134e-04		7.067955e-04	-2.331066e-03	2.355758e-04	2.447228e-03
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.466608e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.663935e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.666173e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.670560e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.665417e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466745e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.664961e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.666415e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.672681e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.663398e-02
 
 
-actual energy change          = -3.832318e-09
-expected energy change        = -2.488015e-09
-actual/expected energy change = 1.540312
+actual energy change          = -3.392859e-07
+expected energy change        = -2.459836e-07
+actual/expected energy change = 1.379303
 
 	====== Optimization Logs ======
-	Energy difference:  -3.832318e-09 [a.u.]
-	Max gradient:  5.622391e-05 [a.u.]
-	Rms gradient:  2.570838e-05 [a.u.]
+	Energy difference:  -3.392859e-07 [a.u.]
+	Max gradient:  3.513560e-04 [a.u.]
+	Rms gradient:  1.469909e-04 [a.u.]
 
 
 
-==========  START: BFGS step 39
+==========  START: BFGS step 44
 
-Eigenvalues of the raw Hessian:
-7.743745e-02,	8.603523e-02,	1.403698e-01,	1.436975e-01,	2.462637e-01,	4.944149e-01
-1.003102e+00,	1.303818e+00,	2.520024e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-7.743753e-02,	8.603538e-02,	1.403707e-01,	1.436980e-01,	2.462644e-01,	4.944149e-01
-1.003102e+00,	1.303818e+00,	2.520025e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.077438
-3rd lowest eigenvalue of the augmented Hessian = 0.086035
-Calculated RFO step size                       = 0.000197
+2nd lowest eigenvalue of the augmented Hessian = 0.072639
+3rd lowest eigenvalue of the augmented Hessian = 0.101833
+Calculated RFO step size                       = 0.001148
 Trust radius is 0.300000
-GDIIS: Lagrange Multiplier is too small. (4.119507e-11)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (4.664253e-10)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (9.995227e-10)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (9.205762e-09)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.608206e-04	-2.262929e-02	-2.910657e-01		-8.510260e-05	-1.197491e-02	-1.540253e-01
-	Atom coordinates:	1	H	1.333353e+00	1.313129e+00	4.935898e-01		7.055801e-01	6.948781e-01	2.611965e-01
-	Atom coordinates:	2	H	-9.620119e-01	-9.964036e-01	1.227119e+00		-5.090748e-01	-5.272741e-01	6.493636e-01
-	Atom coordinates:	3	H	-1.368587e+00	9.736633e-01	-1.436915e+00		-7.242250e-01	5.152404e-01	-7.603825e-01
-	Atom coordinates:	4	H	9.974067e-01	-1.381143e+00	-1.447818e+00		5.278049e-01	-7.308696e-01	-7.661522e-01
+	Atom coordinates:	0	C	9.423948e-06	-2.255228e-02	-2.909676e-01		4.986938e-06	-1.193415e-02	-1.539734e-01
+	Atom coordinates:	1	H	1.342767e+00	1.316692e+00	4.712314e-01		7.105615e-01	6.967632e-01	2.493649e-01
+	Atom coordinates:	2	H	-9.489088e-01	-9.843261e-01	1.243246e+00		-5.021409e-01	-5.208829e-01	6.578975e-01
+	Atom coordinates:	3	H	-1.377947e+00	9.677711e-01	-1.430815e+00		-7.291780e-01	5.121224e-01	-7.571548e-01
+	Atom coordinates:	4	H	9.840796e-01	-1.390968e+00	-1.447784e+00		5.207525e-01	-7.360685e-01	-7.661342e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.102992e-04	-2.264419e-02	-2.910507e-01		-5.836782e-05	-1.198279e-02	-1.540174e-01
+	Center of Mass:	6.463437e-06	-2.259137e-02	-2.909834e-01		3.420304e-06	-1.195484e-02	-1.539818e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.103129e-04	-2.264419e-02	-2.910507e-01		-5.837506e-05	-1.198279e-02	-1.540174e-01
+	Center of Core:	6.464239e-06	-2.259136e-02	-2.909834e-01		3.420728e-06	-1.195483e-02	-1.539818e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133113e+00	-3.083381e+01
-	Energy of MO:	1	occ	-5.025346e-01	-1.367477e+01
-	Energy of MO:	2	occ	-5.025031e-01	-1.367392e+01
-	Energy of MO:	3	occ	-5.024860e-01	-1.367345e+01
-	Energy of MO:	4	unocc	1.514131e-01	4.120192e+00
-	Energy of MO:	5	unocc	1.809833e-01	4.924845e+00
-	Energy of MO:	6	unocc	1.809945e-01	4.925150e+00
-	Energy of MO:	7	unocc	1.810142e-01	4.925686e+00
+	Energy of MO:	0	occ	-1.133084e+00	-3.083302e+01
+	Energy of MO:	1	occ	-5.025205e-01	-1.367439e+01
+	Energy of MO:	2	occ	-5.025102e-01	-1.367411e+01
+	Energy of MO:	3	occ	-5.024710e-01	-1.367304e+01
+	Energy of MO:	4	unocc	1.514054e-01	4.119984e+00
+	Energy of MO:	5	unocc	1.809688e-01	4.924451e+00
+	Energy of MO:	6	unocc	1.809905e-01	4.925042e+00
+	Energy of MO:	7	unocc	1.810134e-01	4.925665e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535467e+00	2.050521e+02
+	Core repulsion energy:	7.535256e+00	2.050464e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-1.905812e-04	-3.773052e-05	-1.586945e-04	2.508560e-04		-4.844091e-04	-9.590144e-05	-4.033614e-04	6.376125e-04
+	Total Dipole moment(SCF):	-1.986126e-04	-1.386050e-04	-1.930827e-05	2.429632e-04		-5.048231e-04	-3.522987e-04	-4.907675e-05	6.175510e-04
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-5.906224e-04	8.022730e-05	-2.777812e-04	6.575969e-04		-1.501213e-03	2.039175e-04	-7.060496e-04	1.671445e-03
+	Electronic Dipole moment(SCF):	-1.751706e-04	1.709292e-04	1.055912e-04	2.665540e-04		-4.452393e-04	4.344587e-04	2.683862e-04	6.775127e-04
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		4.000412e-04	-1.179578e-04	1.190867e-04	4.337380e-04		1.016804e-03	-2.998190e-04	3.026882e-04	1.102452e-03
+	Core Dipole moment:		-2.344207e-05	-3.095341e-04	-1.248995e-04	3.346054e-04		-5.958381e-05	-7.867574e-04	-3.174629e-04	8.504823e-04
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.466603e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.664443e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.666721e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.669229e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.665633e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466662e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.666710e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.667181e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.667291e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.665440e-02
 
 
-actual energy change          = -5.854458e-09
-expected energy change        = -3.933434e-09
-actual/expected energy change = 1.488384
+actual energy change          = -1.570520e-07
+expected energy change        = -1.256641e-07
+actual/expected energy change = 1.249777
 
 	====== Optimization Logs ======
-	Energy difference:  -5.854458e-09 [a.u.]
-	Max gradient:  5.862624e-05 [a.u.]
-	Rms gradient:  2.477946e-05 [a.u.]
+	Energy difference:  -1.570520e-07 [a.u.]
+	Max gradient:  2.900457e-04 [a.u.]
+	Rms gradient:  1.176011e-04 [a.u.]
 
 
 
-==========  START: BFGS step 40
+==========  START: BFGS step 45
 
-Eigenvalues of the raw Hessian:
-8.400843e-02,	8.551185e-02,	1.347777e-01,	1.439005e-01,	1.867022e-01,	5.008408e-01
-1.006910e+00,	1.308424e+00,	1.607483e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-8.400869e-02,	8.551227e-02,	1.347793e-01,	1.439008e-01,	1.867031e-01,	5.008409e-01
-1.006910e+00,	1.308425e+00,	1.607484e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.084009
-3rd lowest eigenvalue of the augmented Hessian = 0.085512
-Calculated RFO step size                       = 0.000202
+2nd lowest eigenvalue of the augmented Hessian = 0.083688
+3rd lowest eigenvalue of the augmented Hessian = 0.102202
+Calculated RFO step size                       = 0.000315
 Trust radius is 0.300000
-GDIIS: Lagrange Multiplier is too small. (4.649931e-12)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (8.650416e-11)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (1.784761e-10)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (5.484092e-09)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-7.695641e-05	-2.266533e-02	-2.910179e-01		-4.072358e-05	-1.199397e-02	-1.540001e-01
-	Atom coordinates:	1	H	1.333341e+00	1.313216e+00	4.936168e-01		7.055739e-01	6.949241e-01	2.612107e-01
-	Atom coordinates:	2	H	-9.620552e-01	-9.963913e-01	1.227107e+00		-5.090977e-01	-5.272676e-01	6.493571e-01
-	Atom coordinates:	3	H	-1.368533e+00	9.735987e-01	-1.436904e+00		-7.241963e-01	5.152062e-01	-7.603766e-01
-	Atom coordinates:	4	H	9.973233e-01	-1.381142e+00	-1.447891e+00		5.277608e-01	-7.308687e-01	-7.661912e-01
+	Atom coordinates:	0	C	1.684426e-05	-2.266203e-02	-2.909911e-01		8.913600e-06	-1.199223e-02	-1.539858e-01
+	Atom coordinates:	1	H	1.342838e+00	1.316775e+00	4.712394e-01		7.105991e-01	6.968073e-01	2.493692e-01
+	Atom coordinates:	2	H	-9.489488e-01	-9.842438e-01	1.243066e+00		-5.021621e-01	-5.208394e-01	6.578020e-01
+	Atom coordinates:	3	H	-1.377946e+00	9.676825e-01	-1.430672e+00		-7.291776e-01	5.120755e-01	-7.570793e-01
+	Atom coordinates:	4	H	9.840403e-01	-1.390935e+00	-1.447731e+00		5.207317e-01	-7.360512e-01	-7.661061e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-5.278074e-05	-2.266890e-02	-2.910179e-01		-2.793036e-05	-1.199587e-02	-1.540000e-01
+	Center of Mass:	1.155268e-05	-2.266664e-02	-2.909995e-01		6.113414e-06	-1.199467e-02	-1.539903e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-5.278728e-05	-2.266890e-02	-2.910179e-01		-2.793383e-05	-1.199587e-02	-1.540000e-01
+	Center of Core:	1.155411e-05	-2.266664e-02	-2.909995e-01		6.114172e-06	-1.199467e-02	-1.539903e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133113e+00	-3.083383e+01
-	Energy of MO:	1	occ	-5.025256e-01	-1.367453e+01
-	Energy of MO:	2	occ	-5.025027e-01	-1.367390e+01
-	Energy of MO:	3	occ	-5.024961e-01	-1.367372e+01
-	Energy of MO:	4	unocc	1.514133e-01	4.120198e+00
-	Energy of MO:	5	unocc	1.809896e-01	4.925016e+00
-	Energy of MO:	6	unocc	1.809958e-01	4.925184e+00
-	Energy of MO:	7	unocc	1.810072e-01	4.925495e+00
+	Energy of MO:	0	occ	-1.133106e+00	-3.083362e+01
+	Energy of MO:	1	occ	-5.025178e-01	-1.367432e+01
+	Energy of MO:	2	occ	-5.025051e-01	-1.367397e+01
+	Energy of MO:	3	occ	-5.024956e-01	-1.367371e+01
+	Energy of MO:	4	unocc	1.514113e-01	4.120143e+00
+	Energy of MO:	5	unocc	1.809902e-01	4.925033e+00
+	Energy of MO:	6	unocc	1.809952e-01	4.925169e+00
+	Energy of MO:	7	unocc	1.810020e-01	4.925356e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535473e+00	2.050523e+02
+	Core repulsion energy:	7.535417e+00	2.050508e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-8.277078e-05	-4.571147e-05	-7.708414e-05	1.219939e-04		-2.103824e-04	-1.161870e-04	-1.959284e-04	3.100776e-04
+	Total Dipole moment(SCF):	-1.182762e-06	-3.021328e-05	7.175950e-06	3.107628e-05		-3.006282e-06	-7.679450e-05	1.823945e-05	7.898804e-05
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-2.741998e-04	-1.738820e-05	-7.734470e-05	2.854297e-04		-6.969466e-04	-4.419640e-05	-1.965907e-04	7.254900e-04
+	Electronic Dipole moment(SCF):	4.071734e-05	6.311679e-06	7.375504e-05	8.448400e-05		1.034932e-04	1.604269e-05	1.874667e-04	2.147369e-04
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.914291e-04	-2.832327e-05	2.605581e-07	1.935132e-04		4.865642e-04	-7.199058e-05	6.622727e-07	4.918616e-04
+	Core Dipole moment:		-4.190010e-05	-3.652496e-05	-6.657909e-05	8.673215e-05		-1.064995e-04	-9.283720e-05	-1.692272e-04	2.204512e-04
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.466601e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.665486e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.666934e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.667478e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.666110e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466617e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.666834e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.666777e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.666184e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.666371e-02
 
 
-actual energy change          = -5.863342e-09
-expected energy change        = -4.271220e-09
-actual/expected energy change = 1.372756
+actual energy change          = -2.532220e-08
+expected energy change        = -2.207703e-08
+actual/expected energy change = 1.146993
 
 	====== Optimization Logs ======
-	Energy difference:  -5.863342e-09 [a.u.]
-	Max gradient:  5.042970e-05 [a.u.]
-	Rms gradient:  2.079730e-05 [a.u.]
+	Energy difference:  -2.532220e-08 [a.u.]
+	Max gradient:  1.167731e-04 [a.u.]
+	Rms gradient:  4.838611e-05 [a.u.]
 
 
 
-==========  START: BFGS step 41
+==========  START: BFGS step 46
 
-Eigenvalues of the raw Hessian:
-8.469973e-02,	1.013693e-01,	1.172388e-01,	1.436919e-01,	1.555184e-01,	5.051874e-01
-9.910085e-01,	1.162861e+00,	1.321518e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
-Eigenvalues of the level shifted hessian:
-8.470101e-02,	1.013697e-01,	1.172394e-01,	1.436920e-01,	1.555186e-01,	5.051874e-01
-9.910087e-01,	1.162862e+00,	1.321519e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
-1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.084701
-3rd lowest eigenvalue of the augmented Hessian = 0.101370
-Calculated RFO step size                       = 0.000144
+2nd lowest eigenvalue of the augmented Hessian = 0.082266
+3rd lowest eigenvalue of the augmented Hessian = 0.101708
+Calculated RFO step size                       = 0.000128
 Trust radius is 0.300000
-GDIIS: Lagrange Multiplier is too small. (4.747505e-13)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (8.477892e-12)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (3.542994e-11)
-Recalculate GDIIS step without the oldest error vector.
-GDIIS: Lagrange Multiplier is too small. (1.131080e-09)
-Recalculate GDIIS step without the oldest error vector.
-There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.067413e-05	-2.268002e-02	-2.910067e-01		-5.648507e-06	-1.200175e-02	-1.539941e-01
-	Atom coordinates:	1	H	1.333362e+00	1.313293e+00	4.936043e-01		7.055845e-01	6.949648e-01	2.612041e-01
-	Atom coordinates:	2	H	-9.621086e-01	-9.964157e-01	1.227060e+00		-5.091259e-01	-5.272805e-01	6.493322e-01
-	Atom coordinates:	3	H	-1.368530e+00	9.735811e-01	-1.436860e+00		-7.241949e-01	5.151969e-01	-7.603534e-01
-	Atom coordinates:	4	H	9.972877e-01	-1.381162e+00	-1.447887e+00		5.277419e-01	-7.308795e-01	-7.661889e-01
+	Atom coordinates:	0	C	4.531621e-06	-2.267595e-02	-2.910115e-01		2.398030e-06	-1.199959e-02	-1.539966e-01
+	Atom coordinates:	1	H	1.342884e+00	1.316732e+00	4.712532e-01		7.106234e-01	6.967843e-01	2.493764e-01
+	Atom coordinates:	2	H	-9.489693e-01	-9.841878e-01	1.243043e+00		-5.021729e-01	-5.208098e-01	6.577901e-01
+	Atom coordinates:	3	H	-1.377995e+00	9.676424e-01	-1.430651e+00		-7.292034e-01	5.120543e-01	-7.570680e-01
+	Atom coordinates:	4	H	9.840758e-01	-1.390894e+00	-1.447723e+00		5.207505e-01	-7.360293e-01	-7.661019e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-7.320879e-06	-2.267898e-02	-2.910102e-01		-3.874042e-06	-1.200120e-02	-1.539960e-01
+	Center of Mass:	3.108023e-06	-2.267619e-02	-2.910135e-01		1.644695e-06	-1.199972e-02	-1.539977e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-7.321787e-06	-2.267898e-02	-2.910102e-01		-3.874523e-06	-1.200120e-02	-1.539960e-01
+	Center of Core:	3.108409e-06	-2.267619e-02	-2.910135e-01		1.644899e-06	-1.199972e-02	-1.539977e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133112e+00	-3.083378e+01
-	Energy of MO:	1	occ	-5.025156e-01	-1.367425e+01
-	Energy of MO:	2	occ	-5.025049e-01	-1.367396e+01
-	Energy of MO:	3	occ	-5.025026e-01	-1.367390e+01
-	Energy of MO:	4	unocc	1.514128e-01	4.120186e+00
-	Energy of MO:	5	unocc	1.809940e-01	4.925137e+00
-	Energy of MO:	6	unocc	1.809966e-01	4.925209e+00
-	Energy of MO:	7	unocc	1.810007e-01	4.925319e+00
+	Energy of MO:	0	occ	-1.133109e+00	-3.083372e+01
+	Energy of MO:	1	occ	-5.025093e-01	-1.367408e+01
+	Energy of MO:	2	occ	-5.025063e-01	-1.367400e+01
+	Energy of MO:	3	occ	-5.025058e-01	-1.367399e+01
+	Energy of MO:	4	unocc	1.514122e-01	4.120170e+00
+	Energy of MO:	5	unocc	1.809960e-01	4.925191e+00
+	Energy of MO:	6	unocc	1.809962e-01	4.925196e+00
+	Energy of MO:	7	unocc	1.809977e-01	4.925237e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535460e+00	2.050519e+02
+	Core repulsion energy:	7.535444e+00	2.050515e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-7.912691e-06	-2.374319e-05	-2.599212e-05	3.608241e-05		-2.011206e-05	-6.034917e-05	-6.606540e-05	9.171235e-05
+	Total Dipole moment(SCF):	8.235513e-06	-1.197128e-06	-1.305519e-05	1.548208e-05		2.093259e-05	-3.042796e-06	-3.318300e-05	3.935153e-05
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-3.446459e-05	-3.197444e-05	1.591214e-06	4.703940e-05		-8.760027e-05	-8.127093e-05	4.044462e-06	1.195622e-04
+	Electronic Dipole moment(SCF):	1.950792e-05	7.091965e-07	2.711953e-06	1.970829e-05		4.958420e-05	1.802598e-06	6.893097e-06	5.009348e-05
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		2.655190e-05	8.231253e-06	-2.758334e-05	3.916117e-05		6.748822e-05	2.092176e-05	-7.010986e-05	9.953779e-05
+	Core Dipole moment:		-1.127241e-05	-1.906324e-06	-1.576715e-05	1.947573e-05		-2.865160e-05	-4.845394e-06	-4.007609e-05	4.950238e-05
 
 				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	0	C	4.000000e+00	-3.466604e-01
-	Mulliken charge:	0	1	H	1.000000e+00	8.666343e-02
-	Mulliken charge:	0	2	H	1.000000e+00	8.666726e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.666493e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.666482e-02
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466609e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.666629e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.666553e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.666407e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.666501e-02
 
 
-actual energy change          = -2.608994e-09
-expected energy change        = -2.090005e-09
-actual/expected energy change = 1.248319
+actual energy change          = -1.266309e-09
+expected energy change        = -1.164036e-09
+actual/expected energy change = 1.087861
 
 	====== Optimization Logs ======
-	Energy difference:  -2.608994e-09 [a.u.]
-	Max gradient:  2.643494e-05 [a.u.]
-	Rms gradient:  1.238105e-05 [a.u.]
+	Energy difference:  -1.266309e-09 [a.u.]
+	Max gradient:  1.719800e-05 [a.u.]
+	Rms gradient:  8.045767e-06 [a.u.]
 
 
 		Geometry otimization met convergence criterion(^^b
@@ -3456,14 +3111,14 @@ actual/expected energy change = 1.248319
 
 **********  DONE: Geometry optimization  **********
 	Summary for memory usage:
-		Max Heap: 0.180408[MB].
-		Current Heap(Leaked): 0.000480[MB].
+		Max Heap: 0.179832[MB].
+		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 13.92[s].  <<<<<
-     >>>>>  Elapsed time: 2[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 2.83213[s].  <<<<<
+     >>>>>  CPU time: 9.55[s].  <<<<<
+     >>>>>  Elapsed time: 1[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 1.61655[s].  <<<<<
      >>>>>  See you.  <<<<<