提交: 031b41a133b1edba66065aebfed7e4021349389a - MolDS (git)

Commit MetaInfo

• 修订版: 031b41a133b1edba66065aebfed7e4021349389a (tree)
• 时间: 2012-12-05 17:40:19
• 作者: Katsuhiko Nishimra <ktns.87@gmai...>
• Commiter: Katsuhiko Nishimra

Log Message

Regenerated the reference output for testing BFGS. #28764

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/trunk@1181 1136aad2-a195-0410-b898-f5ea1d11b9d8

更改概述

• modified: test/c2h6_pm3pddg_opt_bfgs.dat

差异

--- a/test/c2h6_pm3pddg_opt_bfgs.dat
+++ b/test/c2h6_pm3pddg_opt_bfgs.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2012/12/3(Mon.) 19:2:6  <<<<<
+     >>>>>  Welcome to the MolDS world at 2012/12/5(Wed.) 17:8:15  <<<<<
 
 
 **********  START: Parse input  **********
@@ -60,18 +60,18 @@ h | 1.7519 | -1.0401 | -0.1000 | geometry_end |
 
 **********  START: Geometry optimization  **********
 **********  START: PM3/PDDG-SCF  **********
-SCF iter=0: RMS density=5.291502622129184
-SCF iter=1: RMS density=1.776302500713477
-SCF iter=2: RMS density=0.953825787215979
+SCF iter=0: RMS density=5.291502622129189
+SCF iter=1: RMS density=1.776302500713476
+SCF iter=2: RMS density=0.953825787215981
 SCF iter=3: RMS density=0.523019383342596
-SCF iter=4: RMS density=0.287694781515639
-SCF iter=5: RMS density=0.158473555927061
-SCF iter=6: RMS density=0.001365259404965
-SCF iter=7: RMS density=0.000269846866975
-SCF iter=8: RMS density=0.000098252575194
-SCF iter=9: RMS density=0.000042078671256
-SCF iter=10: RMS density=0.000013333148837
-SCF iter=11: RMS density=0.000002624318416
+SCF iter=4: RMS density=0.287694781515640
+SCF iter=5: RMS density=0.158473555927058
+SCF iter=6: RMS density=0.001365259404954
+SCF iter=7: RMS density=0.000269846866958
+SCF iter=8: RMS density=0.000098252575166
+SCF iter=9: RMS density=0.000042078671258
+SCF iter=10: RMS density=0.000013333148845
+SCF iter=11: RMS density=0.000002624318415
 SCF iter=12: RMS density=0.000000435961070
 
 
@@ -121,100 +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 = 0.041303[s].
+	Elapsed time(omp) for the SCF = 0.051752[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
 				| 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.]
 
@@ -222,2326 +205,1618 @@ actual/expected energy change = 1.197396
 
 ==========  START: BFGS step 2
 
-Eigenvalues of the raw Hessian:
--2.005371e-14,	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
 				| 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
 				| 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
+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
+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	1.864896e-02	1.639393e-01	-8.259831e-02		9.868605e-03	8.675292e-02	-4.370914e-02
-	Atom coordinates:	1	C	2.872777e+00	3.489937e-02	-1.141676e-01		1.520208e+00	1.846795e-02	-6.041487e-02
-	Atom coordinates:	2	H	-7.303104e-01	2.114764e+00	-2.696690e-02		-3.864636e-01	1.119085e+00	-1.427027e-02
-	Atom coordinates:	3	H	-6.075629e-01	-9.381858e-01	-1.727587e+00		-3.215084e-01	-4.964665e-01	-9.141997e-01
-	Atom coordinates:	4	H	-7.321563e-01	-8.805641e-01	1.554860e+00		-3.874404e-01	-4.659744e-01	8.227966e-01
-	Atom coordinates:	5	H	3.695070e+00	9.999647e-01	-1.769681e+00		1.955347e+00	5.291585e-01	-9.364750e-01
-	Atom coordinates:	6	H	3.625936e+00	9.564652e-01	1.568089e+00		1.918763e+00	5.061396e-01	8.297967e-01
-	Atom coordinates:	7	H	3.445965e+00	-1.963733e+00	-1.578382e-01		1.823526e+00	-1.039163e+00	-8.352440e-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:	1.446473e+00	8.910142e-02	-9.733799e-02		7.654403e-01	4.715044e-02	-5.150905e-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:	1.446472e+00	8.910440e-02	-9.733829e-02		7.654402e-01	4.715202e-02	-5.150921e-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	-1.289967e+00	-3.510206e+01
-	Energy of MO:	1	occ	-8.591545e-01	-2.337897e+01
-	Energy of MO:	2	occ	-5.673830e-01	-1.543940e+01
-	Energy of MO:	3	occ	-5.537114e-01	-1.506737e+01
-	Energy of MO:	4	occ	-5.008776e-01	-1.362968e+01
-	Energy of MO:	5	occ	-4.410825e-01	-1.200256e+01
-	Energy of MO:	6	occ	-4.313303e-01	-1.173719e+01
-	Energy of MO:	7	unocc	1.376266e-01	3.745041e+00
-	Energy of MO:	8	unocc	1.533967e-01	4.174170e+00
-	Energy of MO:	9	unocc	1.619502e-01	4.406924e+00
-	Energy of MO:	10	unocc	1.676601e-01	4.562299e+00
-	Energy of MO:	11	unocc	1.798213e-01	4.893226e+00
-	Energy of MO:	12	unocc	1.906207e-01	5.187095e+00
-	Energy of MO:	13	unocc	1.961298e-01	5.337007e+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):	-1.230018e+01	-3.347076e+02
+	Electronic energy(SCF):	-1.230056e+01	-3.347179e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.177941e+01	5.926527e+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):	-3.846335e-02	1.113569e-01	-2.650428e-02	1.207570e-01		-9.776409e-02	2.830410e-01	-6.736717e-02	3.069338e-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):	-5.049469e-02	2.747533e-01	-4.305229e-02	2.826527e-01		-1.283447e-01	6.983532e-01	-1.094280e-01	7.184317e-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:		1.203134e-02	-1.633964e-01	1.654801e-02	1.646723e-01		3.058062e-02	-4.153123e-01	4.206085e-02	4.185553e-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	-2.646770e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.637350e-01
-	Mulliken charge:	0	2	H	1.000000e+00	9.851082e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.508072e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.236647e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.848358e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.540036e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.857003e-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          = -3.419128e-03
-expected energy change        = -3.223485e-03
-actual/expected energy change = 1.060693
+actual energy change          = -1.329734e-03
+expected energy change        = -1.081857e-03
+actual/expected energy change = 1.229122
 
 	====== Optimization Logs ======
-	Energy difference:  -3.419128e-03 [a.u.]
-	Max gradient:  1.630270e-02 [a.u.]
-	Rms gradient:  9.323437e-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:
-1.214644e-01,	7.049653e-01,	8.838543e-01,	8.911205e-01,	1.026204e+00,	1.070341e+00
-1.267300e+00,	1.343025e+00,	1.408778e+00,	1.432014e+00,	1.476737e+00,	1.496312e+00
-1.539877e+00,	1.659058e+00,	1.787189e+00,	1.850278e+00,	2.177322e+00,	2.375579e+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:
-1.215284e-01,	7.953517e-01,	1.050667e+00,	1.133010e+00,	1.092717e+00,	1.115309e+00
-1.270990e+00,	1.350526e+00,	1.417993e+00,	1.447721e+00,	1.485824e+00,	1.498853e+00
-1.546879e+00,	1.669011e+00,	1.794465e+00,	2.142200e+00,	2.191996e+00,	2.402829e+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     = -0.001237
-2nd lowest eigenvalue of the augmented Hessian = 0.122424
-3rd lowest eigenvalue of the augmented Hessian = 0.795556
-Calculated RFO step size                       = 0.087511
+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	1.633079e-02	1.569954e-01	-8.220650e-02		8.641884e-03	8.307839e-02	-4.350181e-02
-	Atom coordinates:	1	C	2.859323e+00	4.788444e-02	-1.257292e-01		1.513088e+00	2.533935e-02	-6.653301e-02
-	Atom coordinates:	2	H	-7.280034e-01	2.097547e+00	-3.494594e-02		-3.852428e-01	1.109974e+00	-1.849259e-02
-	Atom coordinates:	3	H	-6.271131e-01	-9.255204e-01	-1.732853e+00		-3.318540e-01	-4.897643e-01	-9.169862e-01
-	Atom coordinates:	4	H	-7.327868e-01	-8.691783e-01	1.549244e+00		-3.877740e-01	-4.599494e-01	8.198245e-01
-	Atom coordinates:	5	H	3.682749e+00	9.920810e-01	-1.762045e+00		1.948827e+00	5.249867e-01	-9.324339e-01
-	Atom coordinates:	6	H	3.646107e+00	9.112251e-01	1.559769e+00		1.929437e+00	4.821996e-01	8.253940e-01
-	Atom coordinates:	7	H	3.471761e+00	-1.923485e+00	-1.271238e-01		1.837177e+00	-1.017864e+00	-6.727102e-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:	1.440701e+00	9.131200e-02	-1.014252e-01		7.623863e-01	4.832023e-02	-5.367191e-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:	1.440700e+00	9.131522e-02	-1.014259e-01		7.623858e-01	4.832193e-02	-5.367229e-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	-1.294888e+00	-3.523598e+01
-	Energy of MO:	1	occ	-8.638000e-01	-2.350538e+01
-	Energy of MO:	2	occ	-5.650209e-01	-1.537512e+01
-	Energy of MO:	3	occ	-5.574891e-01	-1.517017e+01
-	Energy of MO:	4	occ	-5.044614e-01	-1.372720e+01
-	Energy of MO:	5	occ	-4.392391e-01	-1.195240e+01
-	Energy of MO:	6	occ	-4.333564e-01	-1.179232e+01
-	Energy of MO:	7	unocc	1.380255e-01	3.755895e+00
-	Energy of MO:	8	unocc	1.554207e-01	4.229247e+00
-	Energy of MO:	9	unocc	1.636689e-01	4.453694e+00
-	Energy of MO:	10	unocc	1.663787e-01	4.527431e+00
-	Energy of MO:	11	unocc	1.822201e-01	4.958500e+00
-	Energy of MO:	12	unocc	1.929689e-01	5.250994e+00
-	Energy of MO:	13	unocc	1.957897e-01	5.327752e+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):	-1.230091e+01	-3.347275e+02
+	Electronic energy(SCF):	-1.230105e+01	-3.347314e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.184790e+01	5.945164e+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):	-8.761356e-02	1.150883e-01	-4.142471e-02	1.504575e-01		-2.226915e-01	2.925254e-01	-1.052911e-01	3.824249e-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):	-1.331356e-01	2.913125e-01	-8.169037e-02	3.305471e-01		-3.383970e-01	7.404426e-01	-2.076362e-01	8.401670e-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:		4.552205e-02	-1.762242e-01	4.026566e-02	1.864096e-01		1.157055e-01	-4.479172e-01	1.023451e-01	4.738060e-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	-2.600065e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.628194e-01
-	Mulliken charge:	0	2	H	1.000000e+00	9.657722e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.500428e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.311083e-02
-	Mulliken charge:	0	5	H	1.000000e+00	9.044399e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.297639e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.471323e-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          = -7.310711e-04
-expected energy change        = -6.185668e-04
-actual/expected energy change = 1.181879
+actual energy change          = -4.952351e-04
+expected energy change        = -3.120220e-04
+actual/expected energy change = 1.587180
 
 	====== Optimization Logs ======
-	Energy difference:  -7.310711e-04 [a.u.]
-	Max gradient:  8.922309e-03 [a.u.]
-	Rms gradient:  4.402773e-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:
-1.212133e-01,	6.721350e-01,	1.042116e+00,	1.086875e+00,	1.114497e+00,	1.142628e+00
-1.271264e+00,	1.351473e+00,	1.420227e+00,	1.447626e+00,	1.482411e+00,	1.494422e+00
-1.532977e+00,	1.668573e+00,	1.794370e+00,	2.141066e+00,	2.189699e+00,	2.425586e+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:
-1.213129e-01,	7.080486e-01,	1.072185e+00,	1.142284e+00,	1.157095e+00,	1.199597e+00
-1.271830e+00,	1.354377e+00,	1.423885e+00,	1.451619e+00,	1.499160e+00,	1.496120e+00
-1.537058e+00,	1.675286e+00,	1.798551e+00,	2.226218e+00,	2.191686e+00,	2.434672e+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     = -0.000320
-2nd lowest eigenvalue of the augmented Hessian = 0.121367
-3rd lowest eigenvalue of the augmented Hessian = 0.708177
-Calculated RFO step size                       = 0.026757
+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
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	1.748964e-02	1.506932e-01	-8.402319e-02		9.255118e-03	7.974342e-02	-4.446315e-02
-	Atom coordinates:	1	C	2.854333e+00	4.995205e-02	-1.258921e-01		1.510448e+00	2.643348e-02	-6.661923e-02
-	Atom coordinates:	2	H	-7.270725e-01	2.087758e+00	-3.942983e-02		-3.847502e-01	1.104794e+00	-2.086537e-02
-	Atom coordinates:	3	H	-6.371354e-01	-9.168515e-01	-1.734999e+00		-3.371575e-01	-4.851769e-01	-9.181221e-01
-	Atom coordinates:	4	H	-7.346171e-01	-8.634298e-01	1.549364e+00		-3.887426e-01	-4.569074e-01	8.198878e-01
-	Atom coordinates:	5	H	3.679263e+00	9.892478e-01	-1.760715e+00		1.946982e+00	5.234874e-01	-9.317300e-01
-	Atom coordinates:	6	H	3.655324e+00	9.056590e-01	1.563312e+00		1.934314e+00	4.792541e-01	8.272693e-01
-	Atom coordinates:	7	H	3.480783e+00	-1.915480e+00	-1.235072e-01		1.841951e+00	-1.013628e+00	-6.535721e-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:	1.439300e+00	8.976250e-02	-1.021496e-01		7.616445e-01	4.750027e-02	-5.405523e-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:	1.439299e+00	8.976555e-02	-1.021504e-01		7.616440e-01	4.750188e-02	-5.405566e-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	-1.295967e+00	-3.526534e+01
-	Energy of MO:	1	occ	-8.647233e-01	-2.353051e+01
-	Energy of MO:	2	occ	-5.641879e-01	-1.535246e+01
-	Energy of MO:	3	occ	-5.583334e-01	-1.519315e+01
-	Energy of MO:	4	occ	-5.059606e-01	-1.376800e+01
-	Energy of MO:	5	occ	-4.382772e-01	-1.192622e+01
-	Energy of MO:	6	occ	-4.336901e-01	-1.180140e+01
-	Energy of MO:	7	unocc	1.381726e-01	3.759898e+00
-	Energy of MO:	8	unocc	1.560327e-01	4.245900e+00
-	Energy of MO:	9	unocc	1.637804e-01	4.456726e+00
-	Energy of MO:	10	unocc	1.656834e-01	4.508510e+00
-	Energy of MO:	11	unocc	1.831334e-01	4.983352e+00
-	Energy of MO:	12	unocc	1.933852e-01	5.262322e+00
-	Energy of MO:	13	unocc	1.955896e-01	5.322308e+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):	-1.230119e+01	-3.347350e+02
+	Electronic energy(SCF):	-1.230182e+01	-3.347523e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.186224e+01	5.949066e+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):	-7.901096e-02	1.115591e-01	-3.696941e-02	1.416153e-01		-2.008259e-01	2.835549e-01	-9.396689e-02	3.599503e-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):	-1.326667e-01	2.787916e-01	-8.143854e-02	3.193078e-01		-3.372052e-01	7.086178e-01	-2.069962e-01	8.115996e-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:		5.365576e-02	-1.672326e-01	4.446913e-02	1.811717e-01		1.363794e-01	-4.250629e-01	1.130293e-01	4.604926e-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	-2.584069e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.623707e-01
-	Mulliken charge:	0	2	H	1.000000e+00	9.524234e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.510654e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.332327e-02
-	Mulliken charge:	0	5	H	1.000000e+00	9.040045e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.292009e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.378492e-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          = -2.742828e-04
-expected energy change        = -1.601520e-04
-actual/expected energy change = 1.712641
+actual energy change          = -7.687727e-04
+expected energy change        = -5.571215e-04
+actual/expected energy change = 1.379901
 
 	====== Optimization Logs ======
-	Energy difference:  -2.742828e-04 [a.u.]
-	Max gradient:  7.526246e-03 [a.u.]
-	Rms gradient:  3.673019e-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:
-1.080981e-01,	2.669672e-01,	1.013894e+00,	1.107235e+00,	1.159661e+00,	1.204243e+00
-1.286282e+00,	1.352900e+00,	1.367461e+00,	1.436310e+00,	1.479231e+00,	1.498639e+00
-1.572856e+00,	1.670323e+00,	1.798781e+00,	2.191545e+00,	2.220974e+00,	2.341736e+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:
-1.081764e-01,	2.691620e-01,	1.015200e+00,	1.107654e+00,	1.164538e+00,	1.207493e+00
-1.286891e+00,	1.355781e+00,	1.368209e+00,	1.436797e+00,	1.482533e+00,	1.502964e+00
-1.574931e+00,	1.673318e+00,	1.799743e+00,	2.191590e+00,	2.222025e+00,	2.342955e+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     = -0.001014
-2nd lowest eigenvalue of the augmented Hessian = 0.108669
-3rd lowest eigenvalue of the augmented Hessian = 0.269621
-Calculated RFO step size                       = 0.079150
+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	2.098143e-02	1.283673e-01	-9.038857e-02		1.110289e-02	6.792905e-02	-4.783157e-02
-	Atom coordinates:	1	C	2.848477e+00	5.123921e-02	-1.167993e-01		1.507349e+00	2.711462e-02	-6.180751e-02
-	Atom coordinates:	2	H	-7.247431e-01	2.055119e+00	-5.474702e-02		-3.835176e-01	1.087522e+00	-2.897087e-02
-	Atom coordinates:	3	H	-6.703736e-01	-8.866028e-01	-1.742853e+00		-3.547464e-01	-4.691700e-01	-9.222779e-01
-	Atom coordinates:	4	H	-7.431445e-01	-8.453827e-01	1.554149e+00		-3.932551e-01	-4.473573e-01	8.224203e-01
-	Atom coordinates:	5	H	3.671197e+00	9.816906e-01	-1.758735e+00		1.942714e+00	5.194883e-01	-9.306824e-01
-	Atom coordinates:	6	H	3.681095e+00	9.080632e-01	1.580291e+00		1.947952e+00	4.805263e-01	8.362542e-01
-	Atom coordinates:	7	H	3.504878e+00	-1.904944e+00	-1.268088e-01		1.854702e+00	-1.008053e+00	-6.710432e-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:	1.438434e+00	8.206408e-02	-1.011516e-01		7.611867e-01	4.342644e-02	-5.352710e-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:	1.438433e+00	8.206631e-02	-1.011523e-01		7.611861e-01	4.342762e-02	-5.352747e-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	-1.296744e+00	-3.528647e+01
-	Energy of MO:	1	occ	-8.667657e-01	-2.358608e+01
-	Energy of MO:	2	occ	-5.618825e-01	-1.528972e+01
-	Energy of MO:	3	occ	-5.594096e-01	-1.522243e+01
-	Energy of MO:	4	occ	-5.089195e-01	-1.384851e+01
-	Energy of MO:	5	occ	-4.358497e-01	-1.186017e+01
-	Energy of MO:	6	occ	-4.348883e-01	-1.183401e+01
-	Energy of MO:	7	unocc	1.381980e-01	3.760588e+00
-	Energy of MO:	8	unocc	1.573173e-01	4.280857e+00
-	Energy of MO:	9	unocc	1.637775e-01	4.456648e+00
-	Energy of MO:	10	unocc	1.642117e-01	4.468465e+00
-	Energy of MO:	11	unocc	1.849384e-01	5.032469e+00
-	Energy of MO:	12	unocc	1.941581e-01	5.283352e+00
-	Energy of MO:	13	unocc	1.947923e-01	5.300611e+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):	-1.230185e+01	-3.347530e+02
+	Electronic energy(SCF):	-1.230226e+01	-3.347643e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.187312e+01	5.952025e+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):	-2.257319e-02	8.959893e-02	-1.199715e-02	9.317429e-02		-5.737535e-02	2.277378e-01	-3.049371e-02	2.368255e-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):	-8.124935e-02	2.121584e-01	-5.067490e-02	2.327672e-01		-2.065153e-01	5.392529e-01	-1.288028e-01	5.916354e-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:		5.867616e-02	-1.225594e-01	3.867776e-02	1.412787e-01		1.491399e-01	-3.115151e-01	9.830907e-02	3.590948e-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	-2.552706e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.606066e-01
-	Mulliken charge:	0	2	H	1.000000e+00	9.064295e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.569474e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.396114e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.901187e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.437344e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.219304e-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          = -6.625807e-04
-expected energy change        = -5.072115e-04
-actual/expected energy change = 1.306320
+actual energy change          = -4.400114e-04
+expected energy change        = -3.199985e-04
+actual/expected energy change = 1.375042
 
 	====== Optimization Logs ======
-	Energy difference:  -6.625807e-04 [a.u.]
-	Max gradient:  6.553876e-03 [a.u.]
-	Rms gradient:  3.391816e-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:
-9.507462e-02,	2.027319e-01,	1.005202e+00,	1.109824e+00,	1.164836e+00,	1.209607e+00
-1.302170e+00,	1.344371e+00,	1.372490e+00,	1.440291e+00,	1.495879e+00,	1.513029e+00
-1.617525e+00,	1.695967e+00,	1.802111e+00,	2.187266e+00,	2.224796e+00,	2.328107e+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:
-9.548439e-02,	2.165372e-01,	1.014786e+00,	1.121290e+00,	1.187549e+00,	1.220556e+00
-1.313935e+00,	1.375836e+00,	1.386374e+00,	1.445647e+00,	1.548854e+00,	1.524819e+00
-1.681510e+00,	1.707967e+00,	1.810264e+00,	2.192994e+00,	2.236081e+00,	2.341367e+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     = -0.000402
-2nd lowest eigenvalue of the augmented Hessian = 0.095637
-3rd lowest eigenvalue of the augmented Hessian = 0.216661
-Calculated RFO step size                       = 0.047338
+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
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.245189e-02	1.157374e-01	-9.296408e-02		1.188103e-02	6.124560e-02	-4.919447e-02
-	Atom coordinates:	1	C	2.854437e+00	4.913563e-02	-1.054429e-01		1.510503e+00	2.600146e-02	-5.579799e-02
-	Atom coordinates:	2	H	-7.244260e-01	2.037337e+00	-6.432647e-02		-3.833497e-01	1.078112e+00	-3.404010e-02
-	Atom coordinates:	3	H	-6.910907e-01	-8.688056e-01	-1.749474e+00		-3.657094e-01	-4.597521e-01	-9.257817e-01
-	Atom coordinates:	4	H	-7.501634e-01	-8.362410e-01	1.560194e+00		-3.969694e-01	-4.425197e-01	8.256191e-01
-	Atom coordinates:	5	H	3.667948e+00	9.786905e-01	-1.758476e+00		1.940995e+00	5.179007e-01	-9.305456e-01
-	Atom coordinates:	6	H	3.691980e+00	9.174907e-01	1.589670e+00		1.953711e+00	4.855152e-01	8.412171e-01
-	Atom coordinates:	7	H	3.517231e+00	-1.905795e+00	-1.350707e-01		1.861238e+00	-1.008503e+00	-7.147635e-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:	1.441153e+00	7.667285e-02	-9.793851e-02		7.626255e-01	4.057352e-02	-5.182683e-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:	1.441153e+00	7.667451e-02	-9.793888e-02		7.626251e-01	4.057440e-02	-5.182702e-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	-1.295303e+00	-3.524726e+01
-	Energy of MO:	1	occ	-8.678073e-01	-2.361443e+01
-	Energy of MO:	2	occ	-5.610924e-01	-1.526822e+01
-	Energy of MO:	3	occ	-5.586059e-01	-1.520056e+01
-	Energy of MO:	4	occ	-5.090428e-01	-1.385187e+01
-	Energy of MO:	5	occ	-4.360932e-01	-1.186679e+01
-	Energy of MO:	6	occ	-4.349960e-01	-1.183694e+01
-	Energy of MO:	7	unocc	1.378428e-01	3.750923e+00
-	Energy of MO:	8	unocc	1.575987e-01	4.288513e+00
-	Energy of MO:	9	unocc	1.637138e-01	4.454914e+00
-	Energy of MO:	10	unocc	1.641998e-01	4.468138e+00
-	Energy of MO:	11	unocc	1.851125e-01	5.037208e+00
-	Energy of MO:	12	unocc	1.940109e-01	5.279349e+00
-	Energy of MO:	13	unocc	1.945854e-01	5.294979e+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):	-1.230215e+01	-3.347611e+02
+	Electronic energy(SCF):	-1.230247e+01	-3.347700e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.185573e+01	5.947295e+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):	1.171569e-02	7.007023e-02	3.747426e-03	7.114168e-02		2.977833e-02	1.781008e-01	9.525008e-03	1.808241e-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):	-3.118281e-02	1.613450e-01	-1.628533e-02	1.651356e-01		-7.925880e-02	4.100981e-01	-4.139318e-02	4.197330e-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:		4.289850e-02	-9.127474e-02	2.003275e-02	1.028235e-01		1.090371e-01	-2.319973e-01	5.091819e-02	2.613513e-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	-2.550340e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.591330e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.796553e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.610205e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.433814e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.762466e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.603172e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.210490e-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          = -2.968889e-04
-expected energy change        = -2.011482e-04
-actual/expected energy change = 1.475971
+actual energy change          = -2.107789e-04
+expected energy change        = -1.595954e-04
+actual/expected energy change = 1.320708
 
 	====== Optimization Logs ======
-	Energy difference:  -2.968889e-04 [a.u.]
-	Max gradient:  9.081875e-03 [a.u.]
-	Rms gradient:  3.348110e-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:
-8.368469e-02,	1.739878e-01,	9.789640e-01,	1.121687e+00,	1.180002e+00,	1.188063e+00
-1.228126e+00,	1.359072e+00,	1.389289e+00,	1.452776e+00,	1.502566e+00,	1.545274e+00
-1.581307e+00,	1.693311e+00,	1.810757e+00,	2.153583e+00,	2.207453e+00,	2.266965e+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:
-8.379304e-02,	1.763063e-01,	9.820133e-01,	1.131365e+00,	1.182312e+00,	1.189979e+00
-1.230745e+00,	1.362370e+00,	1.399239e+00,	1.456738e+00,	1.509594e+00,	1.549642e+00
-1.598855e+00,	1.719555e+00,	1.812247e+00,	2.156061e+00,	2.210249e+00,	2.282795e+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     = -0.000346
-2nd lowest eigenvalue of the augmented Hessian = 0.083926
-3rd lowest eigenvalue of the augmented Hessian = 0.176377
-Calculated RFO step size                       = 0.045745
+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
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.443626e-02	1.058177e-01	-9.329567e-02		1.293111e-02	5.599629e-02	-4.936994e-02
-	Atom coordinates:	1	C	2.867520e+00	4.503984e-02	-9.140056e-02		1.517426e+00	2.383406e-02	-4.836709e-02
-	Atom coordinates:	2	H	-7.254075e-01	2.024728e+00	-7.360145e-02		-3.838691e-01	1.071440e+00	-3.894821e-02
-	Atom coordinates:	3	H	-7.114550e-01	-8.538687e-01	-1.758094e+00		-3.764857e-01	-4.518478e-01	-9.303431e-01
-	Atom coordinates:	4	H	-7.581937e-01	-8.303329e-01	1.568760e+00		-4.012188e-01	-4.393933e-01	8.301518e-01
-	Atom coordinates:	5	H	3.665898e+00	9.776350e-01	-1.758471e+00		1.939910e+00	5.173422e-01	-9.305429e-01
-	Atom coordinates:	6	H	3.697173e+00	9.296452e-01	1.595585e+00		1.956459e+00	4.919471e-01	8.443474e-01
-	Atom coordinates:	7	H	3.528397e+00	-1.911115e+00	-1.453727e-01		1.867147e+00	-1.011319e+00	-7.692792e-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:	1.446667e+00	7.154433e-02	-9.292151e-02		7.655431e-01	3.785963e-02	-4.917194e-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:	1.446667e+00	7.154545e-02	-9.292134e-02		7.655430e-01	3.786022e-02	-4.917186e-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	-1.292502e+00	-3.517106e+01
-	Energy of MO:	1	occ	-8.685627e-01	-2.363498e+01
-	Energy of MO:	2	occ	-5.605732e-01	-1.525410e+01
-	Energy of MO:	3	occ	-5.570213e-01	-1.515744e+01
-	Energy of MO:	4	occ	-5.079860e-01	-1.382311e+01
-	Energy of MO:	5	occ	-4.374137e-01	-1.190273e+01
-	Energy of MO:	6	occ	-4.346395e-01	-1.182724e+01
-	Energy of MO:	7	unocc	1.372757e-01	3.735491e+00
-	Energy of MO:	8	unocc	1.574960e-01	4.285719e+00
-	Energy of MO:	9	unocc	1.635489e-01	4.450427e+00
-	Energy of MO:	10	unocc	1.646862e-01	4.481376e+00
-	Energy of MO:	11	unocc	1.846573e-01	5.024821e+00
-	Energy of MO:	12	unocc	1.932699e-01	5.259183e+00
-	Energy of MO:	13	unocc	1.947024e-01	5.298163e+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):	-1.230237e+01	-3.347672e+02
+	Electronic energy(SCF):	-1.230255e+01	-3.347721e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.182114e+01	5.937882e+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):	3.325798e-02	4.726429e-02	1.557332e-02	5.985428e-02		8.453337e-02	1.201339e-01	3.958343e-02	1.521344e-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):	2.235385e-02	1.087788e-01	2.465368e-02	1.137555e-01		5.681783e-02	2.764881e-01	6.266341e-02	2.891378e-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:		1.090413e-02	-6.151449e-02	-9.080361e-03	6.312991e-02		2.771554e-02	-1.563543e-01	-2.307998e-02	1.604602e-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	-2.561618e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.573131e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.571650e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.634551e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.468977e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.608635e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.789836e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.273838e-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          = -2.232559e-04
-expected energy change        = -1.729190e-04
-actual/expected energy change = 1.291101
+actual energy change          = -7.789325e-05
+expected energy change        = -5.836917e-05
+actual/expected energy change = 1.334493
 
 	====== Optimization Logs ======
-	Energy difference:  -2.232559e-04 [a.u.]
-	Max gradient:  8.558399e-03 [a.u.]
-	Rms gradient:  2.949079e-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:
-8.592334e-02,	1.702625e-01,	7.955004e-01,	1.069207e+00,	1.134453e+00,	1.191412e+00
-1.233932e+00,	1.358472e+00,	1.401246e+00,	1.446392e+00,	1.463841e+00,	1.561823e+00
-1.590932e+00,	1.725188e+00,	1.812814e+00,	2.149095e+00,	2.212304e+00,	2.303340e+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:
-8.620148e-02,	1.711834e-01,	7.961893e-01,	1.072830e+00,	1.144123e+00,	1.192173e+00
-1.236392e+00,	1.360198e+00,	1.411083e+00,	1.459513e+00,	1.469140e+00,	1.566957e+00
-1.597420e+00,	1.750157e+00,	1.813006e+00,	2.154588e+00,	2.215257e+00,	2.315667e+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     = -0.000112
-2nd lowest eigenvalue of the augmented Hessian = 0.086213
-3rd lowest eigenvalue of the augmented Hessian = 0.171195
-Calculated RFO step size                       = 0.017564
+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
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.577784e-02	1.043034e-01	-9.161599e-02		1.364105e-02	5.519497e-02	-4.848109e-02
-	Atom coordinates:	1	C	2.875490e+00	4.245281e-02	-8.646287e-02		1.521644e+00	2.246506e-02	-4.575418e-02
-	Atom coordinates:	2	H	-7.265631e-01	2.024537e+00	-7.711822e-02		-3.844806e-01	1.071339e+00	-4.080920e-02
-	Atom coordinates:	3	H	-7.194154e-01	-8.504696e-01	-1.762715e+00		-3.806982e-01	-4.500491e-01	-9.327888e-01
-	Atom coordinates:	4	H	-7.615985e-01	-8.306889e-01	1.573410e+00		-4.030206e-01	-4.395816e-01	8.326128e-01
-	Atom coordinates:	5	H	3.665418e+00	9.786698e-01	-1.758010e+00		1.939656e+00	5.178897e-01	-9.302986e-01
-	Atom coordinates:	6	H	3.695559e+00	9.331640e-01	1.594689e+00		1.955605e+00	4.938091e-01	8.438732e-01
-	Atom coordinates:	7	H	3.533700e+00	-1.914419e+00	-1.480676e-01		1.869953e+00	-1.013067e+00	-7.835397e-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:	1.450074e+00	7.004359e-02	-9.050010e-02		7.673462e-01	3.706547e-02	-4.789059e-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:	1.450074e+00	7.004455e-02	-9.049968e-02		7.673463e-01	3.706598e-02	-4.789037e-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	-1.290844e+00	-3.512594e+01
-	Energy of MO:	1	occ	-8.686822e-01	-2.363823e+01
-	Energy of MO:	2	occ	-5.601597e-01	-1.524284e+01
-	Energy of MO:	3	occ	-5.564216e-01	-1.514112e+01
-	Energy of MO:	4	occ	-5.071357e-01	-1.379997e+01
-	Energy of MO:	5	occ	-4.378226e-01	-1.191385e+01
-	Energy of MO:	6	occ	-4.347869e-01	-1.183125e+01
-	Energy of MO:	7	unocc	1.369940e-01	3.727826e+00
-	Energy of MO:	8	unocc	1.572975e-01	4.280317e+00
-	Energy of MO:	9	unocc	1.635372e-01	4.450111e+00
-	Energy of MO:	10	unocc	1.648877e-01	4.486857e+00
-	Energy of MO:	11	unocc	1.842346e-01	5.013319e+00
-	Energy of MO:	12	unocc	1.929886e-01	5.251529e+00
-	Energy of MO:	13	unocc	1.946279e-01	5.296137e+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):	-1.230245e+01	-3.347693e+02
+	Electronic energy(SCF):	-1.230258e+01	-3.347730e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.180039e+01	5.932236e+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):	2.761166e-02	3.760953e-02	1.603431e-02	4.933537e-02		7.018184e-02	9.559390e-02	4.075516e-02	1.253980e-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):	3.647954e-02	9.041539e-02	3.916583e-02	1.050698e-01		9.272175e-02	2.298130e-01	9.954963e-02	2.670608e-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:		-8.867881e-03	-5.280586e-02	-2.313152e-02	5.832808e-02		-2.253991e-02	-1.342191e-01	-5.879447e-02	1.482552e-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	-2.571347e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.564350e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.523469e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.617965e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.483509e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.562494e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.838705e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.330825e-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          = -7.790420e-05
-expected energy change        = -5.609344e-05
-actual/expected energy change = 1.388829
+actual energy change          = -3.013449e-05
+expected energy change        = -2.239507e-05
+actual/expected energy change = 1.345586
 
 	====== Optimization Logs ======
-	Energy difference:  -7.790420e-05 [a.u.]
-	Max gradient:  4.020549e-03 [a.u.]
-	Rms gradient:  1.899797e-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:
-8.801796e-02,	1.849895e-01,	4.368957e-01,	1.052925e+00,	1.143009e+00,	1.194022e+00
-1.269284e+00,	1.354143e+00,	1.392797e+00,	1.422066e+00,	1.476203e+00,	1.576039e+00
-1.609824e+00,	1.770862e+00,	1.815775e+00,	2.159094e+00,	2.220883e+00,	2.334901e+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:
-8.806066e-02,	1.856425e-01,	4.372769e-01,	1.053347e+00,	1.143558e+00,	1.194683e+00
-1.269521e+00,	1.354372e+00,	1.394108e+00,	1.423138e+00,	1.477266e+00,	1.576753e+00
-1.610652e+00,	1.773693e+00,	1.816106e+00,	2.159753e+00,	2.221572e+00,	2.335337e+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     = -0.000065
-2nd lowest eigenvalue of the augmented Hessian = 0.088063
-3rd lowest eigenvalue of the augmented Hessian = 0.185644
-Calculated RFO step size                       = 0.012488
+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
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.666325e-02	1.050119e-01	-8.955530e-02		1.410959e-02	5.556988e-02	-4.739062e-02
-	Atom coordinates:	1	C	2.879841e+00	4.034679e-02	-8.610383e-02		1.523946e+00	2.135060e-02	-4.556418e-02
-	Atom coordinates:	2	H	-7.273707e-01	2.028032e+00	-7.941809e-02		-3.849080e-01	1.073188e+00	-4.202624e-02
-	Atom coordinates:	3	H	-7.245431e-01	-8.498728e-01	-1.765725e+00		-3.834117e-01	-4.497333e-01	-9.343813e-01
-	Atom coordinates:	4	H	-7.633763e-01	-8.327976e-01	1.576511e+00		-4.039614e-01	-4.406975e-01	8.342536e-01
-	Atom coordinates:	5	H	3.664938e+00	9.803486e-01	-1.756876e+00		1.939402e+00	5.187781e-01	-9.296985e-01
-	Atom coordinates:	6	H	3.692847e+00	9.324043e-01	1.591983e+00		1.954170e+00	4.934071e-01	8.424413e-01
-	Atom coordinates:	7	H	3.539368e+00	-1.915924e+00	-1.467070e-01		1.872953e+00	-1.013863e+00	-7.763397e-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:	1.451990e+00	6.953221e-02	-8.961468e-02		7.683601e-01	3.679486e-02	-4.742205e-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:	1.451991e+00	6.953312e-02	-8.961417e-02		7.683603e-01	3.679534e-02	-4.742177e-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	-1.289797e+00	-3.509744e+01
-	Energy of MO:	1	occ	-8.686562e-01	-2.363753e+01
-	Energy of MO:	2	occ	-5.596493e-01	-1.522895e+01
-	Energy of MO:	3	occ	-5.562932e-01	-1.513763e+01
-	Energy of MO:	4	occ	-5.066894e-01	-1.378783e+01
-	Energy of MO:	5	occ	-4.377457e-01	-1.191176e+01
-	Energy of MO:	6	occ	-4.350707e-01	-1.183897e+01
-	Energy of MO:	7	unocc	1.368277e-01	3.723301e+00
-	Energy of MO:	8	unocc	1.571574e-01	4.276504e+00
-	Energy of MO:	9	unocc	1.635917e-01	4.451592e+00
-	Energy of MO:	10	unocc	1.648219e-01	4.485067e+00
-	Energy of MO:	11	unocc	1.840020e-01	5.006989e+00
-	Energy of MO:	12	unocc	1.929474e-01	5.250407e+00
-	Energy of MO:	13	unocc	1.944276e-01	5.290686e+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:	2.178705e+01	5.928604e+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):	1.318920e-02	3.238159e-02	1.336524e-02	3.743196e-02		3.352362e-02	8.230580e-02	3.397105e-02	9.514258e-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):	3.317541e-02	8.221996e-02	4.163475e-02	9.794990e-02		8.432350e-02	2.089823e-01	1.058250e-01	2.489639e-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:		-1.998621e-02	-4.983838e-02	-2.826951e-02	6.068342e-02		-5.079988e-02	-1.266765e-01	-7.185395e-02	1.542419e-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	-2.576568e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.559235e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.526301e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.584861e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.497230e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.561003e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.818521e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.370114e-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          = -4.571932e-05
-expected energy change        = -3.257554e-05
-actual/expected energy change = 1.403486
+actual energy change          = -1.590674e-05
+expected energy change        = -1.084116e-05
+actual/expected energy change = 1.467254
 
 	====== Optimization Logs ======
-	Energy difference:  -4.571932e-05 [a.u.]
-	Max gradient:  2.672767e-03 [a.u.]
-	Rms gradient:  1.281660e-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:
-8.530876e-02,	1.912412e-01,	2.559389e-01,	1.047304e+00,	1.143232e+00,	1.194332e+00
-1.296719e+00,	1.351001e+00,	1.376260e+00,	1.421064e+00,	1.480515e+00,	1.590371e+00
-1.617842e+00,	1.790070e+00,	1.842364e+00,	2.159411e+00,	2.219858e+00,	2.298343e+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:
-8.539116e-02,	1.923362e-01,	2.560140e-01,	1.047572e+00,	1.143320e+00,	1.194484e+00
-1.296777e+00,	1.351091e+00,	1.376374e+00,	1.421567e+00,	1.481027e+00,	1.590699e+00
-1.618435e+00,	1.790509e+00,	1.842960e+00,	2.159934e+00,	2.220192e+00,	2.299078e+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     = -0.000047
-2nd lowest eigenvalue of the augmented Hessian = 0.085394
-3rd lowest eigenvalue of the augmented Hessian = 0.192340
-Calculated RFO step size                       = 0.013142
+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	2.683698e-02	1.057207e-01	-8.793051e-02		1.420152e-02	5.594497e-02	-4.653082e-02
-	Atom coordinates:	1	C	2.881069e+00	3.813056e-02	-8.830545e-02		1.524596e+00	2.017782e-02	-4.672923e-02
-	Atom coordinates:	2	H	-7.274606e-01	2.032020e+00	-8.190120e-02		-3.849555e-01	1.075298e+00	-4.334025e-02
-	Atom coordinates:	3	H	-7.296468e-01	-8.489962e-01	-1.767432e+00		-3.861124e-01	-4.492695e-01	-9.352846e-01
-	Atom coordinates:	4	H	-7.644638e-01	-8.350642e-01	1.578685e+00		-4.045368e-01	-4.418969e-01	8.354042e-01
-	Atom coordinates:	5	H	3.664208e+00	9.822987e-01	-1.755229e+00		1.939015e+00	5.198101e-01	-9.288272e-01
-	Atom coordinates:	6	H	3.690796e+00	9.298354e-01	1.589440e+00		1.953085e+00	4.920477e-01	8.410953e-01
-	Atom coordinates:	7	H	3.547029e+00	-1.916395e+00	-1.432175e-01		1.877007e+00	-1.014113e+00	-7.578745e-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:	1.452503e+00	6.898062e-02	-8.982576e-02		7.686315e-01	3.650297e-02	-4.753374e-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:	1.452503e+00	6.898147e-02	-8.982526e-02		7.686317e-01	3.650342e-02	-4.753348e-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	-1.289134e+00	-3.507939e+01
-	Energy of MO:	1	occ	-8.686241e-01	-2.363665e+01
-	Energy of MO:	2	occ	-5.590565e-01	-1.521282e+01
-	Energy of MO:	3	occ	-5.563767e-01	-1.513990e+01
-	Energy of MO:	4	occ	-5.066441e-01	-1.378660e+01
-	Energy of MO:	5	occ	-4.373848e-01	-1.190194e+01
-	Energy of MO:	6	occ	-4.353300e-01	-1.184603e+01
-	Energy of MO:	7	unocc	1.367140e-01	3.720207e+00
-	Energy of MO:	8	unocc	1.571000e-01	4.274944e+00
-	Energy of MO:	9	unocc	1.636403e-01	4.452915e+00
-	Energy of MO:	10	unocc	1.645630e-01	4.478023e+00
-	Energy of MO:	11	unocc	1.839874e-01	5.006591e+00
-	Energy of MO:	12	unocc	1.930306e-01	5.252672e+00
-	Energy of MO:	13	unocc	1.941398e-01	5.282855e+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):	-1.230253e+01	-3.347715e+02
+	Electronic energy(SCF):	-1.230261e+01	-3.347738e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.177834e+01	5.926234e+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):	-8.441378e-04	2.846203e-02	1.083436e-02	3.046610e-02		-2.145585e-03	7.234328e-02	2.753819e-02	7.743711e-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):	2.211840e-02	7.509961e-02	3.787904e-02	8.697124e-02		5.621936e-02	1.908842e-01	9.627894e-02	2.210589e-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:		-2.296253e-02	-4.663758e-02	-2.704468e-02	5.859826e-02		-5.836495e-02	-1.185409e-01	-6.874074e-02	1.489420e-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	-2.576680e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.556594e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.538306e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.549682e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.515053e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.575004e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.760067e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.394631e-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          = -3.508659e-05
-expected energy change        = -2.355685e-05
-actual/expected energy change = 1.489443
+actual energy change          = -1.578560e-05
+expected energy change        = -1.081312e-05
+actual/expected energy change = 1.459857
 
 	====== Optimization Logs ======
-	Energy difference:  -3.508659e-05 [a.u.]
-	Max gradient:  2.667340e-03 [a.u.]
-	Rms gradient:  1.095645e-03 [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:
-7.441566e-02,	1.512371e-01,	2.151374e-01,	1.034377e+00,	1.142161e+00,	1.188485e+00
-1.216813e+00,	1.361102e+00,	1.389219e+00,	1.423831e+00,	1.481087e+00,	1.601017e+00
-1.613613e+00,	1.730823e+00,	1.792625e+00,	2.168577e+00,	2.219716e+00,	2.292737e+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:
-7.460343e-02,	1.513795e-01,	2.163696e-01,	1.034691e+00,	1.142691e+00,	1.188638e+00
-1.217188e+00,	1.361192e+00,	1.389405e+00,	1.424424e+00,	1.481335e+00,	1.601385e+00
-1.613875e+00,	1.731376e+00,	1.792855e+00,	2.170080e+00,	2.219907e+00,	2.293652e+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     = -0.000052
-2nd lowest eigenvalue of the augmented Hessian = 0.074617
-3rd lowest eigenvalue of the augmented Hessian = 0.151399
-Calculated RFO step size                       = 0.018323
+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	2.594227e-02	1.057585e-01	-8.673949e-02		1.372806e-02	5.596496e-02	-4.590056e-02
-	Atom coordinates:	1	C	2.880022e+00	3.475560e-02	-9.221752e-02		1.524042e+00	1.839187e-02	-4.879941e-02
-	Atom coordinates:	2	H	-7.265025e-01	2.036202e+00	-8.564157e-02		-3.844486e-01	1.077512e+00	-4.531957e-02
-	Atom coordinates:	3	H	-7.368552e-01	-8.463857e-01	-1.768020e+00		-3.899269e-01	-4.478880e-01	-9.355960e-01
-	Atom coordinates:	4	H	-7.654790e-01	-8.374902e-01	1.580592e+00		-4.050740e-01	-4.431807e-01	8.364134e-01
-	Atom coordinates:	5	H	3.663189e+00	9.850583e-01	-1.752862e+00		1.938476e+00	5.212704e-01	-9.275748e-01
-	Atom coordinates:	6	H	3.689105e+00	9.264680e-01	1.587010e+00		1.952190e+00	4.902657e-01	8.398096e-01
-	Atom coordinates:	7	H	3.558946e+00	-1.916817e+00	-1.380118e-01		1.883313e+00	-1.014336e+00	-7.303269e-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:	1.451792e+00	6.775949e-02	-9.082143e-02		7.682555e-01	3.585678e-02	-4.806063e-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:	1.451793e+00	6.776021e-02	-9.082104e-02		7.682557e-01	3.585716e-02	-4.806042e-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	-1.288536e+00	-3.506314e+01
-	Energy of MO:	1	occ	-8.686475e-01	-2.363729e+01
-	Energy of MO:	2	occ	-5.583682e-01	-1.519409e+01
-	Energy of MO:	3	occ	-5.564594e-01	-1.514215e+01
-	Energy of MO:	4	occ	-5.068727e-01	-1.379282e+01
-	Energy of MO:	5	occ	-4.368842e-01	-1.188832e+01
-	Energy of MO:	6	occ	-4.355102e-01	-1.185093e+01
-	Energy of MO:	7	unocc	1.365932e-01	3.716919e+00
-	Energy of MO:	8	unocc	1.571005e-01	4.274956e+00
-	Energy of MO:	9	unocc	1.636017e-01	4.451864e+00
-	Energy of MO:	10	unocc	1.642178e-01	4.468629e+00
-	Energy of MO:	11	unocc	1.841400e-01	5.010743e+00
-	Energy of MO:	12	unocc	1.931231e-01	5.255190e+00
-	Energy of MO:	13	unocc	1.937960e-01	5.273499e+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):	-1.230257e+01	-3.347725e+02
+	Electronic energy(SCF):	-1.230263e+01	-3.347742e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.177032e+01	5.924052e+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):	-1.272854e-02	2.329711e-02	9.015922e-03	2.803672e-02		-3.235272e-02	5.921536e-02	2.291619e-02	7.126226e-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):	6.110710e-03	6.284860e-02	3.028281e-02	7.003097e-02		1.553188e-02	1.597452e-01	7.697124e-02	1.780010e-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:		-1.883925e-02	-3.955149e-02	-2.126689e-02	4.869824e-02		-4.788460e-02	-1.005299e-01	-5.405505e-02	1.237786e-01
+	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	-2.572047e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.555759e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.548294e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.511866e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.541343e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.589699e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.667196e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.419670e-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          = -3.755520e-05
-expected energy change        = -2.616584e-05
-actual/expected energy change = 1.435276
+actual energy change          = -1.521330e-05
+expected energy change        = -1.049914e-05
+actual/expected energy change = 1.449004
 
 	====== Optimization Logs ======
-	Energy difference:  -3.755520e-05 [a.u.]
-	Max gradient:  2.551336e-03 [a.u.]
-	Rms gradient:  1.086347e-03 [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:
-6.025585e-02,	1.358532e-01,	2.107182e-01,	9.559423e-01,	1.086381e+00,	1.151364e+00
-1.199492e+00,	1.360821e+00,	1.395297e+00,	1.423740e+00,	1.480221e+00,	1.535594e+00
-1.626468e+00,	1.648486e+00,	1.793087e+00,	2.170272e+00,	2.228753e+00,	2.362191e+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:
-6.051421e-02,	1.363477e-01,	2.128352e-01,	9.567008e-01,	1.087766e+00,	1.151844e+00
-1.200398e+00,	1.361014e+00,	1.395954e+00,	1.425180e+00,	1.480729e+00,	1.536049e+00
-1.626966e+00,	1.649141e+00,	1.793453e+00,	2.173239e+00,	2.229248e+00,	2.363243e+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     = -0.000043
-2nd lowest eigenvalue of the augmented Hessian = 0.060530
-3rd lowest eigenvalue of the augmented Hessian = 0.136355
-Calculated RFO step size                       = 0.018069
+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
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.387723e-02	1.048747e-01	-8.658503e-02		1.263529e-02	5.549732e-02	-4.581883e-02
-	Atom coordinates:	1	C	2.877393e+00	3.092076e-02	-9.563060e-02		1.522651e+00	1.636256e-02	-5.060553e-02
-	Atom coordinates:	2	H	-7.243249e-01	2.038689e+00	-8.947559e-02		-3.832962e-01	1.078828e+00	-4.734844e-02
-	Atom coordinates:	3	H	-7.439484e-01	-8.424553e-01	-1.766767e+00		-3.936805e-01	-4.458081e-01	-9.349331e-01
-	Atom coordinates:	4	H	-7.661287e-01	-8.391516e-01	1.581378e+00		-4.054178e-01	-4.440599e-01	8.368294e-01
-	Atom coordinates:	5	H	3.662446e+00	9.879163e-01	-1.750634e+00		1.938083e+00	5.227828e-01	-9.263957e-01
-	Atom coordinates:	6	H	3.687894e+00	9.244646e-01	1.585401e+00		1.951549e+00	4.892056e-01	8.389582e-01
-	Atom coordinates:	7	H	3.571160e+00	-1.917709e+00	-1.335773e-01		1.889776e+00	-1.014808e+00	-7.068605e-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:	1.450075e+00	6.603290e-02	-9.201382e-02		7.673466e-01	3.494310e-02	-4.869161e-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:	1.450075e+00	6.603343e-02	-9.201355e-02		7.673467e-01	3.494339e-02	-4.869147e-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	-1.288149e+00	-3.505260e+01
-	Energy of MO:	1	occ	-8.687760e-01	-2.364079e+01
-	Energy of MO:	2	occ	-5.579937e-01	-1.518390e+01
-	Energy of MO:	3	occ	-5.563253e-01	-1.513850e+01
-	Energy of MO:	4	occ	-5.071867e-01	-1.380136e+01
-	Energy of MO:	5	occ	-4.366337e-01	-1.188150e+01
-	Energy of MO:	6	occ	-4.354535e-01	-1.184939e+01
-	Energy of MO:	7	unocc	1.364938e-01	3.714214e+00
-	Energy of MO:	8	unocc	1.571514e-01	4.276341e+00
-	Energy of MO:	9	unocc	1.634100e-01	4.446649e+00
-	Energy of MO:	10	unocc	1.640787e-01	4.464844e+00
-	Energy of MO:	11	unocc	1.843515e-01	5.016501e+00
-	Energy of MO:	12	unocc	1.930466e-01	5.253108e+00
-	Energy of MO:	13	unocc	1.936719e-01	5.270124e+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):	-1.230260e+01	-3.347733e+02
+	Electronic energy(SCF):	-1.230264e+01	-3.347746e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.176515e+01	5.922645e+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):	-1.541148e-02	1.774281e-02	8.736257e-03	2.507276e-02		-3.917207e-02	4.509774e-02	2.220536e-02	6.372860e-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):	-6.539021e-03	4.727505e-02	2.308387e-02	5.301466e-02		-1.662054e-02	1.201612e-01	5.867335e-02	1.347498e-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:		-8.872454e-03	-2.953224e-02	-1.434761e-02	3.401069e-02		-2.255153e-02	-7.506347e-02	-3.646800e-02	8.644658e-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	-2.564562e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.557356e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.550777e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.488193e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.565480e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.588536e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.580187e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.446009e-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          = -3.005136e-05
-expected energy change        = -2.128780e-05
-actual/expected energy change = 1.411670
+actual energy change          = -1.272563e-05
+expected energy change        = -9.130733e-06
+actual/expected energy change = 1.393714
 
 	====== Optimization Logs ======
-	Energy difference:  -3.005136e-05 [a.u.]
-	Max gradient:  2.521817e-03 [a.u.]
-	Rms gradient:  1.053538e-03 [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:
-5.391319e-02,	1.352901e-01,	2.079331e-01,	7.113685e-01,	1.059696e+00,	1.168887e+00
-1.205152e+00,	1.356860e+00,	1.386001e+00,	1.403368e+00,	1.454286e+00,	1.487078e+00
-1.627277e+00,	1.642533e+00,	1.795549e+00,	2.167710e+00,	2.228704e+00,	2.368515e+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:
-5.413218e-02,	1.360583e-01,	2.095936e-01,	7.125779e-01,	1.060598e+00,	1.169376e+00
-1.206062e+00,	1.357002e+00,	1.386640e+00,	1.404580e+00,	1.456049e+00,	1.487432e+00
-1.627746e+00,	1.643046e+00,	1.795889e+00,	2.169523e+00,	2.229347e+00,	2.369652e+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     = -0.000029
-2nd lowest eigenvalue of the augmented Hessian = 0.054140
-3rd lowest eigenvalue of the augmented Hessian = 0.136061
-Calculated RFO step size                       = 0.013489
+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
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.147421e-02	1.036718e-01	-8.721123e-02		1.136366e-02	5.486076e-02	-4.615019e-02
-	Atom coordinates:	1	C	2.874860e+00	2.758792e-02	-9.703880e-02		1.521310e+00	1.459890e-02	-5.135072e-02
-	Atom coordinates:	2	H	-7.213747e-01	2.039118e+00	-9.217980e-02		-3.817350e-01	1.079055e+00	-4.877945e-02
-	Atom coordinates:	3	H	-7.489890e-01	-8.387311e-01	-1.764178e+00		-3.963479e-01	-4.438374e-01	-9.335626e-01
-	Atom coordinates:	4	H	-7.662955e-01	-8.398887e-01	1.580845e+00		-4.055061e-01	-4.444499e-01	8.365472e-01
-	Atom coordinates:	5	H	3.662257e+00	9.901902e-01	-1.749062e+00		1.937983e+00	5.239861e-01	-9.255636e-01
-	Atom coordinates:	6	H	3.686615e+00	9.246688e-01	1.584379e+00		1.950873e+00	4.893137e-01	8.384173e-01
-	Atom coordinates:	7	H	3.579820e+00	-1.919068e+00	-1.314455e-01		1.894359e+00	-1.015527e+00	-6.955796e-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:	1.448269e+00	6.437318e-02	-9.275824e-02		7.663908e-01	3.406482e-02	-4.908554e-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:	1.448269e+00	6.437354e-02	-9.275805e-02		7.663908e-01	3.406501e-02	-4.908545e-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	-1.288029e+00	-3.504934e+01
-	Energy of MO:	1	occ	-8.689924e-01	-2.364668e+01
-	Energy of MO:	2	occ	-5.578610e-01	-1.518029e+01
-	Energy of MO:	3	occ	-5.562043e-01	-1.513521e+01
-	Energy of MO:	4	occ	-5.073766e-01	-1.380653e+01
-	Energy of MO:	5	occ	-4.365771e-01	-1.187996e+01
-	Energy of MO:	6	occ	-4.354235e-01	-1.184857e+01
-	Energy of MO:	7	unocc	1.364367e-01	3.712662e+00
-	Energy of MO:	8	unocc	1.572259e-01	4.278369e+00
-	Energy of MO:	9	unocc	1.633253e-01	4.444344e+00
-	Energy of MO:	10	unocc	1.640618e-01	4.464384e+00
-	Energy of MO:	11	unocc	1.844919e-01	5.020320e+00
-	Energy of MO:	12	unocc	1.929956e-01	5.251719e+00
-	Energy of MO:	13	unocc	1.936599e-01	5.269796e+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):	-1.230262e+01	-3.347739e+02
+	Electronic energy(SCF):	-1.230265e+01	-3.347748e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.176373e+01	5.922261e+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):	-9.824040e-03	1.297617e-02	9.323625e-03	1.875694e-02		-2.497022e-02	3.298213e-02	2.369830e-02	4.767538e-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):	-1.143280e-02	3.287726e-02	1.935144e-02	3.982589e-02		-2.905928e-02	8.356568e-02	4.918648e-02	1.012273e-01
+	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:		1.608757e-03	-1.990109e-02	-1.002782e-02	2.234276e-02		4.089053e-03	-5.058354e-02	-2.548818e-02	5.678964e-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	-2.557947e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.560107e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.549353e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.481757e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.578528e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.569257e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.528675e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.472966e-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          = -1.954453e-05
-expected energy change        = -1.431776e-05
-actual/expected energy change = 1.365055
+actual energy change          = -7.530709e-06
+expected energy change        = -5.539595e-06
+actual/expected energy change = 1.359433
 
 	====== Optimization Logs ======
-	Energy difference:  -1.954453e-05 [a.u.]
-	Max gradient:  2.221804e-03 [a.u.]
-	Rms gradient:  9.045099e-04 [a.u.]
+	Energy difference:  -7.530709e-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:
-5.477457e-02,	1.366021e-01,	1.997422e-01,	5.037995e-01,	1.051736e+00,	1.190483e+00
-1.225376e+00,	1.303507e+00,	1.369851e+00,	1.413891e+00,	1.441930e+00,	1.487959e+00
-1.618096e+00,	1.651322e+00,	1.801068e+00,	2.154028e+00,	2.218079e+00,	2.290859e+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:
-5.497546e-02,	1.370204e-01,	2.005824e-01,	5.042673e-01,	1.052183e+00,	1.191184e+00
-1.225419e+00,	1.303597e+00,	1.369984e+00,	1.414908e+00,	1.442954e+00,	1.488420e+00
-1.618284e+00,	1.651791e+00,	1.801346e+00,	2.154590e+00,	2.218375e+00,	2.292021e+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 = 0.054977
-3rd lowest eigenvalue of the augmented Hessian = 0.137021
-Calculated RFO step size                       = 0.007508
+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
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.002621e-02	1.029482e-01	-8.787752e-02		1.059741e-02	5.447785e-02	-4.650278e-02
-	Atom coordinates:	1	C	2.873737e+00	2.560764e-02	-9.654862e-02		1.520716e+00	1.355098e-02	-5.109133e-02
-	Atom coordinates:	2	H	-7.185662e-01	2.038418e+00	-9.316179e-02		-3.802488e-01	1.078684e+00	-4.929910e-02
-	Atom coordinates:	3	H	-7.513140e-01	-8.367515e-01	-1.761692e+00		-3.975783e-01	-4.427898e-01	-9.322473e-01
-	Atom coordinates:	4	H	-7.660962e-01	-8.400858e-01	1.579563e+00		-4.054007e-01	-4.445542e-01	8.358687e-01
-	Atom coordinates:	5	H	3.662433e+00	9.914106e-01	-1.748182e+00		1.938076e+00	5.246319e-01	-9.250983e-01
-	Atom coordinates:	6	H	3.684974e+00	9.263347e-01	1.583538e+00		1.950004e+00	4.901952e-01	8.379721e-01
-	Atom coordinates:	7	H	3.583173e+00	-1.920332e+00	-1.315287e-01		1.896134e+00	-1.016196e+00	-6.960200e-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:	1.447328e+00	6.338379e-02	-9.282268e-02		7.658929e-01	3.354126e-02	-4.911964e-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:	1.447328e+00	6.338405e-02	-9.282250e-02		7.658929e-01	3.354140e-02	-4.911955e-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	-1.288136e+00	-3.505224e+01
-	Energy of MO:	1	occ	-8.691945e-01	-2.365218e+01
-	Energy of MO:	2	occ	-5.577692e-01	-1.517779e+01
-	Energy of MO:	3	occ	-5.563213e-01	-1.513840e+01
-	Energy of MO:	4	occ	-5.073896e-01	-1.380688e+01
-	Energy of MO:	5	occ	-4.365340e-01	-1.187879e+01
-	Energy of MO:	6	occ	-4.355935e-01	-1.185320e+01
-	Energy of MO:	7	unocc	1.364317e-01	3.712524e+00
-	Energy of MO:	8	unocc	1.572917e-01	4.280160e+00
-	Energy of MO:	9	unocc	1.634256e-01	4.447073e+00
-	Energy of MO:	10	unocc	1.640715e-01	4.464648e+00
-	Energy of MO:	11	unocc	1.845213e-01	5.021120e+00
-	Energy of MO:	12	unocc	1.930874e-01	5.254219e+00
-	Energy of MO:	13	unocc	1.936321e-01	5.269038e+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):	-1.230263e+01	-3.347742e+02
+	Electronic energy(SCF):	-1.230265e+01	-3.347749e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.176544e+01	5.922724e+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):	-2.559250e-03	9.983778e-03	9.666651e-03	1.413045e-02		-6.504965e-03	2.537624e-02	2.457018e-02	3.591604e-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):	-9.627313e-03	2.414356e-02	1.932053e-02	3.238641e-02		-2.447019e-02	6.136682e-02	4.910790e-02	8.231806e-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:		7.068063e-03	-1.415978e-02	-9.653880e-03	1.853792e-02		1.796523e-02	-3.599058e-02	-2.453772e-02	4.711869e-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	-2.555123e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.561969e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.549555e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.484341e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.578694e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.544745e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.517844e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.495738e-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          = -1.021362e-05
-expected energy change        = -7.360162e-06
-actual/expected energy change = 1.387689
+actual energy change          = -3.787573e-06
+expected energy change        = -2.735313e-06
+actual/expected energy change = 1.384695
 
 	====== Optimization Logs ======
-	Energy difference:  -1.021362e-05 [a.u.]
-	Max gradient:  1.471846e-03 [a.u.]
-	Rms gradient:  6.678000e-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:
-5.668171e-02,	1.329816e-01,	1.730087e-01,	3.904651e-01,	1.034382e+00,	1.143518e+00
-1.201911e+00,	1.288697e+00,	1.370901e+00,	1.431713e+00,	1.475834e+00,	1.524809e+00
-1.600288e+00,	1.666524e+00,	1.802227e+00,	2.101609e+00,	2.192183e+00,	2.250196e+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:
-5.680576e-02,	1.330484e-01,	1.732263e-01,	3.904992e-01,	1.034634e+00,	1.143626e+00
-1.202046e+00,	1.288763e+00,	1.370930e+00,	1.431871e+00,	1.476117e+00,	1.524912e+00
-1.600315e+00,	1.666769e+00,	1.802462e+00,	2.101764e+00,	2.192284e+00,	2.250827e+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 = 0.056806
-3rd lowest eigenvalue of the augmented Hessian = 0.133049
-Calculated RFO step size                       = 0.005789
+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
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	1.967146e-02	1.027117e-01	-8.826564e-02		1.040969e-02	5.435268e-02	-4.670817e-02
-	Atom coordinates:	1	C	2.873658e+00	2.441214e-02	-9.543666e-02		1.520674e+00	1.291835e-02	-5.050291e-02
-	Atom coordinates:	2	H	-7.157627e-01	2.037697e+00	-9.322371e-02		-3.787653e-01	1.078303e+00	-4.933186e-02
-	Atom coordinates:	3	H	-7.526537e-01	-8.361180e-01	-1.759735e+00		-3.982872e-01	-4.424546e-01	-9.312115e-01
-	Atom coordinates:	4	H	-7.657651e-01	-8.403261e-01	1.578070e+00		-4.052254e-01	-4.446814e-01	8.350787e-01
-	Atom coordinates:	5	H	3.662590e+00	9.920580e-01	-1.747395e+00		1.938159e+00	5.249745e-01	-9.246816e-01
-	Atom coordinates:	6	H	3.682785e+00	9.284619e-01	1.582534e+00		1.948846e+00	4.913209e-01	8.374411e-01
-	Atom coordinates:	7	H	3.583845e+00	-1.921348e+00	-1.324391e-01		1.896489e+00	-1.016733e+00	-7.008373e-02
+	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:	1.447169e+00	6.285978e-02	-9.255781e-02		7.658089e-01	3.326396e-02	-4.897948e-02
+	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:	1.447169e+00	6.285999e-02	-9.255761e-02		7.658088e-01	3.326407e-02	-4.897938e-02
+	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	-1.288357e+00	-3.505825e+01
-	Energy of MO:	1	occ	-8.693389e-01	-2.365611e+01
-	Energy of MO:	2	occ	-5.576837e-01	-1.517547e+01
-	Energy of MO:	3	occ	-5.565739e-01	-1.514527e+01
-	Energy of MO:	4	occ	-5.073418e-01	-1.380558e+01
-	Energy of MO:	5	occ	-4.364706e-01	-1.187706e+01
-	Energy of MO:	6	occ	-4.358386e-01	-1.185987e+01
-	Energy of MO:	7	unocc	1.364605e-01	3.713308e+00
-	Energy of MO:	8	unocc	1.573430e-01	4.281556e+00
-	Energy of MO:	9	unocc	1.635839e-01	4.451379e+00
-	Energy of MO:	10	unocc	1.640887e-01	4.465115e+00
-	Energy of MO:	11	unocc	1.845069e-01	5.020727e+00
-	Energy of MO:	12	unocc	1.932279e-01	5.258041e+00
-	Energy of MO:	13	unocc	1.936017e-01	5.268213e+00
+	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):	-1.230263e+01	-3.347743e+02
+	Electronic energy(SCF):	-1.230265e+01	-3.347750e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.176862e+01	5.923589e+02
+	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):	2.637173e-03	7.802816e-03	9.397949e-03	1.249640e-02		6.703026e-03	1.983278e-02	2.388721e-02	3.176269e-02
+	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):	-5.352725e-03	1.892183e-02	2.058879e-02	2.847079e-02		-1.360527e-02	4.809450e-02	5.233150e-02	7.236553e-02
+	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:		7.989898e-03	-1.111901e-02	-1.119084e-02	1.768349e-02		2.030830e-02	-2.826172e-02	-2.844429e-02	4.494696e-02
+	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	-2.555109e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.562516e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.552817e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.486456e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.572547e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.523227e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.524076e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.517132e-02
+	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          = -6.710283e-06
-expected energy change        = -4.622365e-06
-actual/expected energy change = 1.451699
+actual energy change          = -2.404840e-06
+expected energy change        = -1.674696e-06
+actual/expected energy change = 1.435986
 
 	====== Optimization Logs ======
-	Energy difference:  -6.710283e-06 [a.u.]
-	Max gradient:  1.220697e-03 [a.u.]
-	Rms gradient:  4.999522e-04 [a.u.]
+	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
 
-Eigenvalues of the raw Hessian:
-5.667160e-02,	1.099326e-01,	1.516653e-01,	3.378137e-01,	9.254506e-01,	1.072313e+00
-1.205631e+00,	1.289543e+00,	1.370714e+00,	1.420459e+00,	1.477777e+00,	1.559774e+00
-1.603843e+00,	1.694004e+00,	1.775594e+00,	2.121066e+00,	2.190985e+00,	2.285105e+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:
-5.672406e-02,	1.099540e-01,	1.518199e-01,	3.378324e-01,	9.256892e-01,	1.072359e+00
-1.205656e+00,	1.289603e+00,	1.370760e+00,	1.420512e+00,	1.477816e+00,	1.559778e+00
-1.603855e+00,	1.694176e+00,	1.775746e+00,	2.121152e+00,	2.191295e+00,	2.285310e+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 = 0.056724
-3rd lowest eigenvalue of the augmented Hessian = 0.109957
-Calculated RFO step size                       = 0.006744
+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	2.026283e-02	1.026964e-01	-8.845931e-02		1.072263e-02	5.434457e-02	-4.681065e-02
-	Atom coordinates:	1	C	2.874129e+00	2.339755e-02	-9.435116e-02		1.520924e+00	1.238145e-02	-4.992848e-02
-	Atom coordinates:	2	H	-7.122265e-01	2.037316e+00	-9.289801e-02		-3.768940e-01	1.078101e+00	-4.915951e-02
-	Atom coordinates:	3	H	-7.543675e-01	-8.362628e-01	-1.758028e+00		-3.991941e-01	-4.425312e-01	-9.303085e-01
-	Atom coordinates:	4	H	-7.653656e-01	-8.408962e-01	1.576348e+00		-4.050140e-01	-4.449831e-01	8.341675e-01
-	Atom coordinates:	5	H	3.662512e+00	9.925317e-01	-1.746235e+00		1.938118e+00	5.252251e-01	-9.240676e-01
-	Atom coordinates:	6	H	3.679748e+00	9.309605e-01	1.581252e+00		1.947239e+00	4.926431e-01	8.367628e-01
-	Atom coordinates:	7	H	3.583674e+00	-1.922194e+00	-1.335196e-01		1.896399e+00	-1.017181e+00	-7.065551e-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:	1.447558e+00	6.248293e-02	-9.223148e-02		7.660147e-01	3.306454e-02	-4.880679e-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:	1.447558e+00	6.248309e-02	-9.223124e-02		7.660147e-01	3.306463e-02	-4.880667e-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	-1.288675e+00	-3.506691e+01
-	Energy of MO:	1	occ	-8.694288e-01	-2.365855e+01
-	Energy of MO:	2	occ	-5.576016e-01	-1.517323e+01
-	Energy of MO:	3	occ	-5.569120e-01	-1.515447e+01
-	Energy of MO:	4	occ	-5.073133e-01	-1.380481e+01
-	Energy of MO:	5	occ	-4.363713e-01	-1.187436e+01
-	Energy of MO:	6	occ	-4.360945e-01	-1.186683e+01
-	Energy of MO:	7	unocc	1.365174e-01	3.714857e+00
-	Energy of MO:	8	unocc	1.573877e-01	4.282771e+00
-	Energy of MO:	9	unocc	1.637448e-01	4.455757e+00
-	Energy of MO:	10	unocc	1.641024e-01	4.465490e+00
-	Energy of MO:	11	unocc	1.844954e-01	5.020416e+00
-	Energy of MO:	12	unocc	1.933766e-01	5.262088e+00
-	Energy of MO:	13	unocc	1.935813e-01	5.267657e+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):	-1.230264e+01	-3.347745e+02
+	Electronic energy(SCF):	-1.230266e+01	-3.347750e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.177300e+01	5.924781e+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):	5.608001e-03	5.477701e-03	8.583981e-03	1.162496e-02		1.425412e-02	1.392293e-02	2.181831e-02	2.954770e-02
+	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):	-1.245744e-04	1.440985e-02	2.166852e-02	2.602276e-02		-3.166366e-04	3.662618e-02	5.507590e-02	6.614327e-02
+	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:		5.732576e-03	-8.932145e-03	-1.308454e-02	1.684787e-02		1.457076e-02	-2.270325e-02	-3.325759e-02	4.282303e-02
+	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	-2.556838e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.561931e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.558328e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.485462e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.563172e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.505063e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.534012e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.541655e-02
+	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          = -6.306395e-06
-expected energy change        = -4.309006e-06
-actual/expected energy change = 1.463538
+actual energy change          = -1.972901e-06
+expected energy change        = -1.382808e-06
+actual/expected energy change = 1.426735
 
 	====== Optimization Logs ======
-	Energy difference:  -6.306395e-06 [a.u.]
-	Max gradient:  9.777014e-04 [a.u.]
-	Rms gradient:  4.504937e-04 [a.u.]
+	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
 
-Eigenvalues of the raw Hessian:
-5.459842e-02,	8.364126e-02,	1.495002e-01,	3.068181e-01,	7.789739e-01,	1.061274e+00
-1.209577e+00,	1.290790e+00,	1.369819e+00,	1.395804e+00,	1.472010e+00,	1.540351e+00
-1.607362e+00,	1.673311e+00,	1.768144e+00,	2.126183e+00,	2.192462e+00,	2.344459e+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:
-5.462431e-02,	8.366554e-02,	1.498280e-01,	3.068396e-01,	7.792042e-01,	1.061360e+00
-1.209600e+00,	1.290885e+00,	1.369879e+00,	1.395946e+00,	1.472041e+00,	1.540357e+00
-1.607407e+00,	1.673585e+00,	1.768215e+00,	2.126311e+00,	2.192863e+00,	2.344552e+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     = -0.000008
-2nd lowest eigenvalue of the augmented Hessian = 0.054625
-3rd lowest eigenvalue of the augmented Hessian = 0.083669
-Calculated RFO step size                       = 0.007763
-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	2.170345e-02	1.026313e-01	-8.859502e-02		1.148497e-02	5.431017e-02	-4.688246e-02
-	Atom coordinates:	1	C	2.874835e+00	2.248771e-02	-9.383274e-02		1.521297e+00	1.189998e-02	-4.965415e-02
-	Atom coordinates:	2	H	-7.078943e-01	2.037478e+00	-9.240539e-02		-3.746015e-01	1.078187e+00	-4.889882e-02
-	Atom coordinates:	3	H	-7.569762e-01	-8.369456e-01	-1.756698e+00		-4.005745e-01	-4.428925e-01	-9.296046e-01
-	Atom coordinates:	4	H	-7.649819e-01	-8.418413e-01	1.574601e+00		-4.048110e-01	-4.454832e-01	8.332430e-01
-	Atom coordinates:	5	H	3.662043e+00	9.928973e-01	-1.744672e+00		1.937870e+00	5.254186e-01	-9.232409e-01
-	Atom coordinates:	6	H	3.676198e+00	9.335235e-01	1.580016e+00		1.945360e+00	4.939994e-01	8.361086e-01
-	Atom coordinates:	7	H	3.583441e+00	-1.922682e+00	-1.343042e-01		1.896275e+00	-1.017439e+00	-7.107071e-02
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.448343e+00	6.212620e-02	-9.209144e-02		7.664303e-01	3.287577e-02	-4.873269e-02
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.448343e+00	6.212633e-02	-9.209118e-02		7.664303e-01	3.287584e-02	-4.873256e-02
-
-			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.289049e+00	-3.507709e+01
-	Energy of MO:	1	occ	-8.694405e-01	-2.365887e+01
-	Energy of MO:	2	occ	-5.575336e-01	-1.517138e+01
-	Energy of MO:	3	occ	-5.572730e-01	-1.516429e+01
-	Energy of MO:	4	occ	-5.073524e-01	-1.380587e+01
-	Energy of MO:	5	occ	-4.362930e-01	-1.187223e+01
-	Energy of MO:	6	occ	-4.362329e-01	-1.187060e+01
-	Energy of MO:	7	unocc	1.365948e-01	3.716965e+00
-	Energy of MO:	8	unocc	1.574218e-01	4.283699e+00
-	Energy of MO:	9	unocc	1.638717e-01	4.459212e+00
-	Energy of MO:	10	unocc	1.640857e-01	4.465036e+00
-	Energy of MO:	11	unocc	1.845126e-01	5.020884e+00
-	Energy of MO:	12	unocc	1.934863e-01	5.265074e+00
-	Energy of MO:	13	unocc	1.935875e-01	5.267825e+00
-
-				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230264e+01	-3.347747e+02
-	Note that this electronic energy includes core-repulsions.
-
-				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.177793e+01	5.926125e+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):	5.974683e-03	2.985669e-03	7.477460e-03	1.002614e-02		1.518613e-02	7.588815e-03	1.900581e-02	2.548391e-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):	4.798847e-03	9.847797e-03	2.137463e-02	2.401839e-02		1.219745e-02	2.503061e-02	5.432891e-02	6.104867e-02
-
-					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.175837e-03	-6.862128e-03	-1.389717e-02	1.554358e-02		2.988679e-03	-1.744179e-02	-3.532310e-02	3.950784e-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	-2.559626e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.560376e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.563331e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.482085e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.553029e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.494089e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.540925e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.566561e-02
-
-
-actual energy change          = -6.032882e-06
-expected energy change        = -4.208176e-06
-actual/expected energy change = 1.433610
-
-	====== Optimization Logs ======
-	Energy difference:  -6.032882e-06 [a.u.]
-	Max gradient:  1.024811e-03 [a.u.]
-	Rms gradient:  4.592333e-04 [a.u.]
-
-
-
-==========  START: BFGS step 21
-
-Eigenvalues of the raw Hessian:
-4.980308e-02,	7.555213e-02,	1.505376e-01,	2.819088e-01,	6.612935e-01,	1.054912e+00
-1.211402e+00,	1.297521e+00,	1.324967e+00,	1.372029e+00,	1.465672e+00,	1.517664e+00
-1.580365e+00,	1.636636e+00,	1.769314e+00,	2.131198e+00,	2.191744e+00,	2.289208e+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:
-4.984004e-02,	7.560987e-02,	1.510298e-01,	2.819361e-01,	6.615837e-01,	1.055033e+00
-1.211412e+00,	1.297655e+00,	1.325113e+00,	1.372144e+00,	1.465785e+00,	1.517732e+00
-1.580374e+00,	1.637031e+00,	1.769365e+00,	2.131323e+00,	2.192135e+00,	2.289264e+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     = -0.000007
-2nd lowest eigenvalue of the augmented Hessian = 0.049841
-3rd lowest eigenvalue of the augmented Hessian = 0.075611
-Calculated RFO step size                       = 0.007018
-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	2.334119e-02	1.022515e-01	-8.886093e-02		1.235163e-02	5.410914e-02	-4.702318e-02
-	Atom coordinates:	1	C	2.875368e+00	2.191048e-02	-9.418175e-02		1.521579e+00	1.159452e-02	-4.983884e-02
-	Atom coordinates:	2	H	-7.037408e-01	2.038124e+00	-9.193856e-02		-3.724036e-01	1.078529e+00	-4.865179e-02
-	Atom coordinates:	3	H	-7.600156e-01	-8.377916e-01	-1.756054e+00		-4.021829e-01	-4.433402e-01	-9.292638e-01
-	Atom coordinates:	4	H	-7.647497e-01	-8.428666e-01	1.573353e+00		-4.046881e-01	-4.460258e-01	8.325823e-01
-	Atom coordinates:	5	H	3.661284e+00	9.931157e-01	-1.743278e+00		1.937468e+00	5.255342e-01	-9.225032e-01
-	Atom coordinates:	6	H	3.673317e+00	9.353916e-01	1.579460e+00		1.943836e+00	4.949879e-01	8.358144e-01
-	Atom coordinates:	7	H	3.583564e+00	-1.922586e+00	-1.343897e-01		1.896340e+00	-1.017389e+00	-7.111596e-02
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.449138e+00	6.177598e-02	-9.231645e-02		7.668506e-01	3.269044e-02	-4.885176e-02
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.449138e+00	6.177607e-02	-9.231622e-02		7.668506e-01	3.269049e-02	-4.885164e-02
-
-			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.289347e+00	-3.508518e+01
-	Energy of MO:	1	occ	-8.693695e-01	-2.365694e+01
-	Energy of MO:	2	occ	-5.575591e-01	-1.517208e+01
-	Energy of MO:	3	occ	-5.574720e-01	-1.516971e+01
-	Energy of MO:	4	occ	-5.074495e-01	-1.380852e+01
-	Energy of MO:	5	occ	-4.363727e-01	-1.187440e+01
-	Energy of MO:	6	occ	-4.360920e-01	-1.186676e+01
-	Energy of MO:	7	unocc	1.366650e-01	3.718875e+00
-	Energy of MO:	8	unocc	1.574355e-01	4.284074e+00
-	Energy of MO:	9	unocc	1.639442e-01	4.461185e+00
-	Energy of MO:	10	unocc	1.640152e-01	4.463115e+00
-	Energy of MO:	11	unocc	1.845557e-01	5.022055e+00
-	Energy of MO:	12	unocc	1.935078e-01	5.265656e+00
-	Energy of MO:	13	unocc	1.936273e-01	5.268909e+00
-
-				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230265e+01	-3.347748e+02
-	Note that this electronic energy includes core-repulsions.
-
-				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.178168e+01	5.927145e+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):	4.236308e-03	1.067511e-03	6.551725e-03	7.874705e-03		1.076762e-02	2.713344e-03	1.665283e-02	2.001551e-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):	7.669602e-03	5.897347e-03	1.914319e-02	2.144909e-02		1.949419e-02	1.498956e-02	4.865715e-02	5.451815e-02
-
-					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-3.433295e-03	-4.829836e-03	-1.259147e-02	1.391617e-02		-8.726566e-03	-1.227622e-02	-3.200432e-02	3.537139e-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	-2.562179e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.558653e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.563924e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.480454e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.545783e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.494135e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.541470e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.582559e-02
-
-
-actual energy change          = -4.727007e-06
-expected energy change        = -3.363572e-06
-actual/expected energy change = 1.405353
-
-	====== Optimization Logs ======
-	Energy difference:  -4.727007e-06 [a.u.]
-	Max gradient:  9.097538e-04 [a.u.]
-	Rms gradient:  4.405845e-04 [a.u.]
-
-
-
-==========  START: BFGS step 22
-
-Eigenvalues of the raw Hessian:
-4.624506e-02,	7.671624e-02,	1.520602e-01,	2.528386e-01,	5.607206e-01,	1.033994e+00
-1.143878e+00,	1.224364e+00,	1.311674e+00,	1.371376e+00,	1.442649e+00,	1.482172e+00
-1.609927e+00,	1.630665e+00,	1.768984e+00,	2.139569e+00,	2.196548e+00,	2.231379e+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:
-4.631580e-02,	7.680085e-02,	1.524158e-01,	2.528827e-01,	5.609905e-01,	1.034115e+00
-1.143947e+00,	1.224377e+00,	1.311760e+00,	1.371424e+00,	1.442825e+00,	1.482263e+00
-1.609982e+00,	1.630977e+00,	1.769014e+00,	2.139660e+00,	2.196719e+00,	2.231442e+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     = -0.000005
-2nd lowest eigenvalue of the augmented Hessian = 0.046317
-3rd lowest eigenvalue of the augmented Hessian = 0.076801
-Calculated RFO step size                       = 0.005186
-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	2.439008e-02	1.015363e-01	-8.935355e-02		1.290667e-02	5.373071e-02	-4.728386e-02
-	Atom coordinates:	1	C	2.875529e+00	2.178579e-02	-9.502759e-02		1.521665e+00	1.152854e-02	-5.028644e-02
-	Atom coordinates:	2	H	-7.005495e-01	2.038913e+00	-9.155216e-02		-3.707148e-01	1.078946e+00	-4.844732e-02
-	Atom coordinates:	3	H	-7.626531e-01	-8.384836e-01	-1.756023e+00		-4.035786e-01	-4.437064e-01	-9.292471e-01
-	Atom coordinates:	4	H	-7.646915e-01	-8.436504e-01	1.572795e+00		-4.046573e-01	-4.464406e-01	8.322872e-01
-	Atom coordinates:	5	H	3.660566e+00	9.932373e-01	-1.742638e+00		1.937088e+00	5.255985e-01	-9.221642e-01
-	Atom coordinates:	6	H	3.671765e+00	9.362350e-01	1.579755e+00		1.943014e+00	4.954342e-01	8.359702e-01
-	Atom coordinates:	7	H	3.584011e+00	-1.922024e+00	-1.338466e-01		1.896577e+00	-1.017091e+00	-7.082855e-02
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.449581e+00	6.146868e-02	-9.280621e-02		7.670850e-01	3.252782e-02	-4.911093e-02
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.449581e+00	6.146874e-02	-9.280603e-02		7.670851e-01	3.252785e-02	-4.911084e-02
-
-			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.289479e+00	-3.508880e+01
-	Energy of MO:	1	occ	-8.692605e-01	-2.365397e+01
-	Energy of MO:	2	occ	-5.576878e-01	-1.517558e+01
-	Energy of MO:	3	occ	-5.574459e-01	-1.516900e+01
-	Energy of MO:	4	occ	-5.075350e-01	-1.381084e+01
-	Energy of MO:	5	occ	-4.363600e-01	-1.187405e+01
-	Energy of MO:	6	occ	-4.359956e-01	-1.186414e+01
-	Energy of MO:	7	unocc	1.367060e-01	3.719990e+00
-	Energy of MO:	8	unocc	1.574270e-01	4.283842e+00
-	Energy of MO:	9	unocc	1.639180e-01	4.460472e+00
-	Energy of MO:	10	unocc	1.639772e-01	4.462082e+00
-	Energy of MO:	11	unocc	1.845922e-01	5.023049e+00
-	Energy of MO:	12	unocc	1.934860e-01	5.265065e+00
-	Energy of MO:	13	unocc	1.936513e-01	5.269563e+00
-
-				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230265e+01	-3.347749e+02
-	Note that this electronic energy includes core-repulsions.
-
-				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.178320e+01	5.927559e+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):	2.090855e-03	1.917875e-04	5.950618e-03	6.310176e-03		5.314424e-03	4.874753e-04	1.512497e-02	1.603887e-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):	8.094903e-03	3.238377e-03	1.570005e-02	1.795845e-02		2.057520e-02	8.231134e-03	3.990555e-02	4.564584e-02
-
-					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-6.004048e-03	-3.046589e-03	-9.749428e-03	1.184828e-02		-1.526077e-02	-7.743659e-03	-2.478058e-02	3.011532e-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	-2.563558e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.557711e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.559663e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.484386e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.542606e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.502329e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.538309e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.585393e-02
-
-
-actual energy change          = -3.300550e-06
-expected energy change        = -2.306225e-06
-actual/expected energy change = 1.431148
-
-	====== Optimization Logs ======
-	Energy difference:  -3.300550e-06 [a.u.]
-	Max gradient:  8.241550e-04 [a.u.]
-	Rms gradient:  3.726814e-04 [a.u.]
-
-
-
-==========  START: BFGS step 23
-
-Eigenvalues of the raw Hessian:
-4.404957e-02,	7.827744e-02,	1.530315e-01,	2.088067e-01,	4.713693e-01,	9.046528e-01
-1.072523e+00,	1.222306e+00,	1.315599e+00,	1.371187e+00,	1.415121e+00,	1.480112e+00
-1.622746e+00,	1.690384e+00,	1.770637e+00,	2.045128e+00,	2.191603e+00,	2.346041e+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:
-4.411880e-02,	7.835265e-02,	1.531617e-01,	2.088568e-01,	4.714933e-01,	9.047589e-01
-1.072526e+00,	1.222367e+00,	1.315626e+00,	1.371196e+00,	1.415220e+00,	1.480169e+00
-1.622900e+00,	1.690469e+00,	1.770650e+00,	2.045170e+00,	2.191706e+00,	2.346050e+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     = -0.000004
-2nd lowest eigenvalue of the augmented Hessian = 0.044119
-3rd lowest eigenvalue of the augmented Hessian = 0.078353
-Calculated RFO step size                       = 0.004569
-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	2.471686e-02	1.005548e-01	-9.009611e-02		1.307960e-02	5.321133e-02	-4.767681e-02
-	Atom coordinates:	1	C	2.875428e+00	2.201241e-02	-9.593606e-02		1.521611e+00	1.164847e-02	-5.076718e-02
-	Atom coordinates:	2	H	-6.977551e-01	2.039709e+00	-9.111040e-02		-3.692361e-01	1.079368e+00	-4.821354e-02
-	Atom coordinates:	3	H	-7.649438e-01	-8.390920e-01	-1.756286e+00		-4.047908e-01	-4.440283e-01	-9.293868e-01
-	Atom coordinates:	4	H	-7.647160e-01	-8.442548e-01	1.572627e+00		-4.046702e-01	-4.467604e-01	8.321983e-01
-	Atom coordinates:	5	H	3.660027e+00	9.933950e-01	-1.742788e+00		1.936803e+00	5.256820e-01	-9.222435e-01
-	Atom coordinates:	6	H	3.670986e+00	9.364256e-01	1.580612e+00		1.942602e+00	4.955351e-01	8.364238e-01
-	Atom coordinates:	7	H	3.584626e+00	-1.921201e+00	-1.329125e-01		1.896902e+00	-1.016656e+00	-7.033428e-02
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.449663e+00	6.119246e-02	-9.341035e-02		7.671286e-01	3.238165e-02	-4.943063e-02
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.449663e+00	6.119249e-02	-9.341024e-02		7.671287e-01	3.238167e-02	-4.943057e-02
-
-			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.289479e+00	-3.508879e+01
-	Energy of MO:	1	occ	-8.691419e-01	-2.365074e+01
-	Energy of MO:	2	occ	-5.577409e-01	-1.517702e+01
-	Energy of MO:	3	occ	-5.574139e-01	-1.516812e+01
-	Energy of MO:	4	occ	-5.075625e-01	-1.381159e+01
-	Energy of MO:	5	occ	-4.363166e-01	-1.187287e+01
-	Energy of MO:	6	occ	-4.359515e-01	-1.186294e+01
-	Energy of MO:	7	unocc	1.367232e-01	3.720457e+00
-	Energy of MO:	8	unocc	1.573995e-01	4.283094e+00
-	Energy of MO:	9	unocc	1.638379e-01	4.458293e+00
-	Energy of MO:	10	unocc	1.639887e-01	4.462394e+00
-	Energy of MO:	11	unocc	1.845988e-01	5.023230e+00
-	Energy of MO:	12	unocc	1.934535e-01	5.264179e+00
-	Energy of MO:	13	unocc	1.936535e-01	5.269622e+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:	2.178300e+01	5.927504e+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):	4.608896e-04	3.764281e-05	5.298237e-03	5.318379e-03		1.171465e-03	9.567850e-05	1.346678e-02	1.351797e-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):	6.942937e-03	1.481348e-03	1.154190e-02	1.355043e-02		1.764719e-02	3.765211e-03	2.933659e-02	3.444177e-02
-
-					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-6.482048e-03	-1.443705e-03	-6.243663e-03	9.115073e-03		-1.647573e-02	-3.669532e-03	-1.586981e-02	2.316821e-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	-2.563983e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.557774e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.552638e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.495011e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.541576e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.514347e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.535385e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.578614e-02
-
-
-actual energy change          = -2.832662e-06
-expected energy change        = -1.923024e-06
-actual/expected energy change = 1.473025
-
-	====== Optimization Logs ======
-	Energy difference:  -2.832662e-06 [a.u.]
-	Max gradient:  6.572272e-04 [a.u.]
-	Rms gradient:  3.309067e-04 [a.u.]
-
-
-
-==========  START: BFGS step 24
-
-Eigenvalues of the raw Hessian:
-4.158529e-02,	7.793071e-02,	1.503515e-01,	1.612168e-01,	4.114467e-01,	7.891459e-01
-1.063603e+00,	1.223611e+00,	1.315084e+00,	1.370836e+00,	1.395105e+00,	1.479997e+00
-1.619750e+00,	1.740620e+00,	1.783447e+00,	1.934027e+00,	2.189659e+00,	2.391732e+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:
-4.164084e-02,	7.801566e-02,	1.504339e-01,	1.612372e-01,	4.114976e-01,	7.892576e-01
-1.063607e+00,	1.223705e+00,	1.315094e+00,	1.370837e+00,	1.395171e+00,	1.480043e+00
-1.619862e+00,	1.740686e+00,	1.783469e+00,	1.934063e+00,	2.189769e+00,	2.391753e+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     = -0.000004
-2nd lowest eigenvalue of the augmented Hessian = 0.041641
-3rd lowest eigenvalue of the augmented Hessian = 0.078016
-Calculated RFO step size                       = 0.005117
+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	2.431977e-02	9.935209e-02	-9.109809e-02		1.286947e-02	5.257486e-02	-4.820703e-02
-	Atom coordinates:	1	C	2.875163e+00	2.254628e-02	-9.667661e-02		1.521471e+00	1.193098e-02	-5.115906e-02
-	Atom coordinates:	2	H	-6.946569e-01	2.040528e+00	-9.045676e-02		-3.675966e-01	1.079801e+00	-4.786766e-02
-	Atom coordinates:	3	H	-7.671707e-01	-8.397923e-01	-1.756689e+00		-4.059693e-01	-4.443989e-01	-9.296000e-01
-	Atom coordinates:	4	H	-7.647473e-01	-8.448229e-01	1.572612e+00		-4.046868e-01	-4.470610e-01	8.321905e-01
-	Atom coordinates:	5	H	3.659719e+00	9.936985e-01	-1.743741e+00		1.936640e+00	5.258426e-01	-9.227480e-01
-	Atom coordinates:	6	H	3.670392e+00	9.362369e-01	1.581824e+00		1.942288e+00	4.954352e-01	8.370655e-01
-	Atom coordinates:	7	H	3.585348e+00	-1.920197e+00	-1.316652e-01		1.897284e+00	-1.016125e+00	-6.967422e-02
+	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:	1.449421e+00	6.094771e-02	-9.404797e-02		7.670005e-01	3.225214e-02	-4.976804e-02
+	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:	1.449421e+00	6.094771e-02	-9.404792e-02		7.670005e-01	3.225214e-02	-4.976802e-02
+	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	-1.289372e+00	-3.508589e+01
-	Energy of MO:	1	occ	-8.690177e-01	-2.364736e+01
-	Energy of MO:	2	occ	-5.577461e-01	-1.517716e+01
-	Energy of MO:	3	occ	-5.573841e-01	-1.516731e+01
-	Energy of MO:	4	occ	-5.075030e-01	-1.380997e+01
-	Energy of MO:	5	occ	-4.362743e-01	-1.187172e+01
-	Energy of MO:	6	occ	-4.359655e-01	-1.186332e+01
-	Energy of MO:	7	unocc	1.367231e-01	3.720454e+00
-	Energy of MO:	8	unocc	1.573521e-01	4.281803e+00
-	Energy of MO:	9	unocc	1.637977e-01	4.457197e+00
-	Energy of MO:	10	unocc	1.639923e-01	4.462494e+00
-	Energy of MO:	11	unocc	1.845596e-01	5.022161e+00
-	Energy of MO:	12	unocc	1.934291e-01	5.263516e+00
-	Energy of MO:	13	unocc	1.936310e-01	5.269009e+00
+	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:	2.178147e+01	5.927087e+02
+	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):	-4.231041e-04	2.856097e-04	4.132590e-03	4.163999e-03		-1.075424e-03	7.259477e-04	1.050400e-02	1.058383e-02
+	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):	4.654107e-03	3.090388e-04	6.676211e-03	8.144201e-03		1.182956e-02	7.854984e-04	1.696924e-02	2.070050e-02
+	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:		-5.077211e-03	-2.342905e-05	-2.543621e-03	5.678788e-03		-1.290499e-02	-5.955071e-05	-6.465242e-03	1.443404e-02
+	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	-2.563769e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.558949e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.544673e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.513134e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.541220e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.528466e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.535020e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.564670e-02
+	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          = -2.875061e-06
-expected energy change        = -1.998989e-06
-actual/expected energy change = 1.438258
+actual energy change          = -1.505963e-06
+expected energy change        = -1.069920e-06
+actual/expected energy change = 1.407547
 
 	====== Optimization Logs ======
-	Energy difference:  -2.875061e-06 [a.u.]
-	Max gradient:  9.102195e-04 [a.u.]
-	Rms gradient:  3.341291e-04 [a.u.]
+	Energy difference:  -1.505963e-06 [a.u.]
+	Max gradient:  5.193235e-04 [a.u.]
+	Rms gradient:  2.500994e-04 [a.u.]
 
 
 
-==========  START: BFGS step 25
+==========  START: BFGS step 21
 
-Eigenvalues of the raw Hessian:
-3.971477e-02,	7.646311e-02,	1.281606e-01,	1.559216e-01,	3.824816e-01,	7.224664e-01
-1.058459e+00,	1.225719e+00,	1.316423e+00,	1.362842e+00,	1.373490e+00,	1.479010e+00
-1.609152e+00,	1.679081e+00,	1.772240e+00,	1.877796e+00,	2.185432e+00,	2.277561e+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:
-3.976740e-02,	7.658837e-02,	1.282061e-01,	1.559669e-01,	3.825098e-01,	7.225915e-01
-1.058493e+00,	1.225840e+00,	1.316434e+00,	1.362891e+00,	1.373542e+00,	1.479077e+00
-1.609261e+00,	1.679148e+00,	1.772264e+00,	1.877891e+00,	2.185606e+00,	2.277611e+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 = 0.039768
-3rd lowest eigenvalue of the augmented Hessian = 0.076588
-Calculated RFO step size                       = 0.004555
+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	2.336498e-02	9.843300e-02	-9.196458e-02		1.236422e-02	5.208850e-02	-4.866556e-02
-	Atom coordinates:	1	C	2.874888e+00	2.318650e-02	-9.687417e-02		1.521325e+00	1.226977e-02	-5.126360e-02
-	Atom coordinates:	2	H	-6.918877e-01	2.041111e+00	-8.970918e-02		-3.661312e-01	1.080109e+00	-4.747205e-02
-	Atom coordinates:	3	H	-7.687527e-01	-8.404827e-01	-1.757042e+00		-4.068064e-01	-4.447643e-01	-9.297866e-01
-	Atom coordinates:	4	H	-7.647174e-01	-8.452654e-01	1.572624e+00		-4.046710e-01	-4.472952e-01	8.321967e-01
-	Atom coordinates:	5	H	3.659795e+00	9.940953e-01	-1.745169e+00		1.936680e+00	5.260525e-01	-9.235038e-01
-	Atom coordinates:	6	H	3.669764e+00	9.358805e-01	1.582815e+00		1.941955e+00	4.952466e-01	8.375896e-01
-	Atom coordinates:	7	H	3.585914e+00	-1.919409e+00	-1.305700e-01		1.897584e+00	-1.015707e+00	-6.909466e-02
+	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:	1.448971e+00	6.084566e-02	-9.443732e-02		7.667624e-01	3.219814e-02	-4.997408e-02
+	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:	1.448971e+00	6.084565e-02	-9.443732e-02		7.667624e-01	3.219813e-02	-4.997408e-02
+	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	-1.289215e+00	-3.508161e+01
-	Energy of MO:	1	occ	-8.689291e-01	-2.364495e+01
-	Energy of MO:	2	occ	-5.577107e-01	-1.517620e+01
-	Energy of MO:	3	occ	-5.573808e-01	-1.516723e+01
-	Energy of MO:	4	occ	-5.073623e-01	-1.380614e+01
-	Energy of MO:	5	occ	-4.362567e-01	-1.187124e+01
-	Energy of MO:	6	occ	-4.360422e-01	-1.186541e+01
-	Energy of MO:	7	unocc	1.367106e-01	3.720113e+00
-	Energy of MO:	8	unocc	1.573008e-01	4.280408e+00
-	Energy of MO:	9	unocc	1.638241e-01	4.457916e+00
-	Energy of MO:	10	unocc	1.639920e-01	4.462486e+00
-	Energy of MO:	11	unocc	1.844798e-01	5.019990e+00
-	Energy of MO:	12	unocc	1.934359e-01	5.263700e+00
-	Energy of MO:	13	unocc	1.935856e-01	5.267773e+00
+	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:	2.177940e+01	5.926523e+02
+	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):	-2.922845e-04	6.046898e-04	2.494890e-03	2.583710e-03		-7.429133e-04	1.536969e-03	6.341379e-03	6.567136e-03
+	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):	2.173756e-03	3.596403e-05	2.779143e-03	3.528476e-03		5.525138e-03	9.141147e-05	7.063877e-03	8.968493e-03
+	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:		-2.466041e-03	5.687258e-04	-2.842528e-04	2.546685e-03		-6.268051e-03	1.445557e-03	-7.224987e-04	6.473029e-03
+	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	-2.563211e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.560875e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.540262e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.532282e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.540929e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.539103e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.538325e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.549966e-02
+	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          = -2.159730e-06
-expected energy change        = -1.596192e-06
-actual/expected energy change = 1.353052
+actual energy change          = -1.011309e-06
+expected energy change        = -7.265314e-07
+actual/expected energy change = 1.391969
 
 	====== Optimization Logs ======
-	Energy difference:  -2.159730e-06 [a.u.]
-	Max gradient:  8.848495e-04 [a.u.]
-	Rms gradient:  3.205382e-04 [a.u.]
+	Energy difference:  -1.011309e-06 [a.u.]
+	Max gradient:  4.522678e-04 [a.u.]
+	Rms gradient:  2.104516e-04 [a.u.]
 
 
 
-==========  START: BFGS step 26
+==========  START: BFGS step 22
 
-Eigenvalues of the raw Hessian:
-3.985182e-02,	7.494866e-02,	1.256433e-01,	1.570215e-01,	3.696157e-01,	6.704509e-01
-1.041260e+00,	1.219816e+00,	1.231315e+00,	1.324766e+00,	1.371518e+00,	1.449686e+00
-1.483895e+00,	1.626400e+00,	1.769415e+00,	1.901453e+00,	2.147296e+00,	2.198129e+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:
-3.988601e-02,	7.503674e-02,	1.256629e-01,	1.570564e-01,	3.696225e-01,	6.705189e-01
-1.041330e+00,	1.219943e+00,	1.231332e+00,	1.324779e+00,	1.371547e+00,	1.449694e+00
-1.483954e+00,	1.626521e+00,	1.769480e+00,	1.901549e+00,	2.147406e+00,	2.198182e+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 = 0.039886
-3rd lowest eigenvalue of the augmented Hessian = 0.075037
-Calculated RFO step size                       = 0.002235
-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	2.260052e-02	9.826189e-02	-9.222678e-02		1.195968e-02	5.199795e-02	-4.880431e-02
-	Atom coordinates:	1	C	2.874771e+00	2.354821e-02	-9.659902e-02		1.521263e+00	1.246118e-02	-5.111800e-02
-	Atom coordinates:	2	H	-6.905895e-01	2.041249e+00	-8.923685e-02		-3.654442e-01	1.080182e+00	-4.722211e-02
-	Atom coordinates:	3	H	-7.691855e-01	-8.408722e-01	-1.757188e+00		-4.070354e-01	-4.449704e-01	-9.298638e-01
-	Atom coordinates:	4	H	-7.646284e-01	-8.454510e-01	1.572602e+00		-4.046239e-01	-4.473934e-01	8.321849e-01
-	Atom coordinates:	5	H	3.660103e+00	9.943375e-01	-1.746134e+00		1.936843e+00	5.261807e-01	-9.240143e-01
-	Atom coordinates:	6	H	3.669193e+00	9.356697e-01	1.583057e+00		1.941653e+00	4.951351e-01	8.377179e-01
-	Atom coordinates:	7	H	3.586104e+00	-1.919193e+00	-1.301649e-01		1.897684e+00	-1.015593e+00	-6.888028e-02
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.448648e+00	6.091541e-02	-9.443259e-02		7.665916e-01	3.223504e-02	-4.997157e-02
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.448648e+00	6.091540e-02	-9.443258e-02		7.665916e-01	3.223504e-02	-4.997157e-02
-
-			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.289121e+00	-3.507906e+01
-	Energy of MO:	1	occ	-8.689061e-01	-2.364433e+01
-	Energy of MO:	2	occ	-5.576745e-01	-1.517522e+01
-	Energy of MO:	3	occ	-5.574022e-01	-1.516781e+01
-	Energy of MO:	4	occ	-5.072420e-01	-1.380287e+01
-	Energy of MO:	5	occ	-4.362633e-01	-1.187142e+01
-	Energy of MO:	6	occ	-4.361226e-01	-1.186759e+01
-	Energy of MO:	7	unocc	1.367002e-01	3.719832e+00
-	Energy of MO:	8	unocc	1.572742e-01	4.279682e+00
-	Energy of MO:	9	unocc	1.638783e-01	4.459391e+00
-	Energy of MO:	10	unocc	1.639943e-01	4.462549e+00
-	Energy of MO:	11	unocc	1.844151e-01	5.018231e+00
-	Energy of MO:	12	unocc	1.934619e-01	5.264409e+00
-	Energy of MO:	13	unocc	1.935499e-01	5.266804e+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:	2.177824e+01	5.926207e+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):	2.907042e-04	6.364289e-04	1.225107e-03	1.410828e-03		7.388966e-04	1.617641e-03	3.113911e-03	3.585969e-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):	8.838645e-04	4.724289e-04	1.536849e-03	1.834750e-03		2.246560e-03	1.200795e-03	3.906280e-03	4.663471e-03
-
-					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-5.931602e-04	1.640000e-04	-3.117420e-04	6.898682e-04		-1.507663e-03	4.168465e-04	-7.923692e-04	1.753470e-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	-2.562831e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.562262e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.541509e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.541323e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.540683e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.541817e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.542212e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.543391e-02
-
-
-actual energy change          = -8.728448e-07
-expected energy change        = -6.901185e-07
-actual/expected energy change = 1.264775
-
-	====== Optimization Logs ======
-	Energy difference:  -8.728448e-07 [a.u.]
-	Max gradient:  6.092018e-04 [a.u.]
-	Rms gradient:  2.258762e-04 [a.u.]
-
-
-
-==========  START: BFGS step 27
-
-Eigenvalues of the raw Hessian:
-4.056737e-02,	7.440031e-02,	1.330006e-01,	1.586088e-01,	3.667404e-01,	6.154089e-01
-8.896988e-01,	1.087965e+00,	1.234618e+00,	1.338628e+00,	1.371534e+00,	1.402493e+00
-1.481623e+00,	1.634390e+00,	1.776079e+00,	1.904920e+00,	2.133589e+00,	2.198870e+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:
-4.057414e-02,	7.441174e-02,	1.330095e-01,	1.586169e-01,	3.667406e-01,	6.154196e-01
-8.897166e-01,	1.087978e+00,	1.234624e+00,	1.338632e+00,	1.371547e+00,	1.402506e+00
-1.481644e+00,	1.634417e+00,	1.776111e+00,	1.904949e+00,	2.133596e+00,	2.198888e+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 = 0.040574
-3rd lowest eigenvalue of the augmented Hessian = 0.074412
-Calculated RFO step size                       = 0.000708
+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	2.237767e-02	9.845242e-02	-9.211985e-02		1.184175e-02	5.209877e-02	-4.874772e-02
-	Atom coordinates:	1	C	2.874763e+00	2.360621e-02	-9.637907e-02		1.521259e+00	1.249187e-02	-5.100161e-02
-	Atom coordinates:	2	H	-6.904078e-01	2.041182e+00	-8.908783e-02		-3.653481e-01	1.080147e+00	-4.714325e-02
-	Atom coordinates:	3	H	-7.690774e-01	-8.409580e-01	-1.757219e+00		-4.069782e-01	-4.450158e-01	-9.298800e-01
-	Atom coordinates:	4	H	-7.645541e-01	-8.454745e-01	1.572588e+00		-4.045846e-01	-4.474058e-01	8.321778e-01
-	Atom coordinates:	5	H	3.660316e+00	9.943547e-01	-1.746386e+00		1.936956e+00	5.261898e-01	-9.241475e-01
-	Atom coordinates:	6	H	3.668832e+00	9.356555e-01	1.582918e+00		1.941462e+00	4.951276e-01	8.376441e-01
-	Atom coordinates:	7	H	3.586119e+00	-1.919269e+00	-1.302054e-01		1.897692e+00	-1.015633e+00	-6.890174e-02
+	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:	1.448564e+00	6.100635e-02	-9.431297e-02		7.665469e-01	3.228317e-02	-4.990828e-02
+	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:	1.448564e+00	6.100635e-02	-9.431296e-02		7.665469e-01	3.228317e-02	-4.990827e-02
+	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	-1.289108e+00	-3.507870e+01
-	Energy of MO:	1	occ	-8.689113e-01	-2.364447e+01
-	Energy of MO:	2	occ	-5.576668e-01	-1.517501e+01
-	Energy of MO:	3	occ	-5.574162e-01	-1.516819e+01
-	Energy of MO:	4	occ	-5.072022e-01	-1.380179e+01
-	Energy of MO:	5	occ	-4.362768e-01	-1.187179e+01
-	Energy of MO:	6	occ	-4.361488e-01	-1.186831e+01
-	Energy of MO:	7	unocc	1.366987e-01	3.719791e+00
-	Energy of MO:	8	unocc	1.572701e-01	4.279571e+00
-	Energy of MO:	9	unocc	1.639025e-01	4.460049e+00
-	Energy of MO:	10	unocc	1.640001e-01	4.462705e+00
-	Energy of MO:	11	unocc	1.843945e-01	5.017669e+00
-	Energy of MO:	12	unocc	1.934722e-01	5.264687e+00
-	Energy of MO:	13	unocc	1.935450e-01	5.266669e+00
+	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:	2.177811e+01	5.926172e+02
+	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):	5.448988e-04	4.728462e-04	7.407340e-04	1.034014e-03		1.384995e-03	1.201856e-03	1.882758e-03	2.628202e-03
+	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):	6.474741e-04	8.365687e-04	1.746570e-03	2.041955e-03		1.645715e-03	2.126346e-03	4.439340e-03	5.190132e-03
+	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:		-1.025752e-04	-3.637224e-04	-1.005836e-03	1.074487e-03		-2.607202e-04	-9.244904e-04	-2.556582e-03	2.731075e-03
+	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	-2.562761e-01
-	Mulliken charge:	0	1	C	4.000000e+00	-2.562661e-01
-	Mulliken charge:	0	2	H	1.000000e+00	8.544081e-02
-	Mulliken charge:	0	3	H	1.000000e+00	8.541589e-02
-	Mulliken charge:	0	4	H	1.000000e+00	8.540722e-02
-	Mulliken charge:	0	5	H	1.000000e+00	8.540826e-02
-	Mulliken charge:	0	6	H	1.000000e+00	8.543589e-02
-	Mulliken charge:	0	7	H	1.000000e+00	8.543411e-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          = -1.922560e-07
-expected energy change        = -1.519187e-07
-actual/expected energy change = 1.265519
+actual energy change          = -6.340444e-07
+expected energy change        = -4.515827e-07
+actual/expected energy change = 1.404049
 
 	====== Optimization Logs ======
-	Energy difference:  -1.922560e-07 [a.u.]
-	Max gradient:  2.189467e-04 [a.u.]
-	Rms gradient:  1.038228e-04 [a.u.]
+	Energy difference:  -6.340444e-07 [a.u.]
+	Max gradient:  3.002763e-04 [a.u.]
+	Rms gradient:  1.551025e-04 [a.u.]
 
 
 		Geometry otimization met convergence criterion(^^b
@@ -2549,14 +1824,14 @@ actual/expected energy change = 1.265519
 
 **********  DONE: Geometry optimization  **********
 	Summary for memory usage:
-		Max Heap: 0.197836[MB].
+		Max Heap: 0.221816[MB].
 		Current Heap(Leaked): 0.000000[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 6.5[s].  <<<<<
-     >>>>>  Elapsed time: 6[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 6.50888[s].  <<<<<
+     >>>>>  CPU time: 23.45[s].  <<<<<
+     >>>>>  Elapsed time: 7[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 6.98123[s].  <<<<<
      >>>>>  See you.  <<<<<