コミット: 4ca27aaa45a6a3723092250327dd05945ed97aba - MolDS (git)

コミットメタ情報

• リビジョン: 4ca27aaa45a6a3723092250327dd05945ed97aba (tree)
• 日時: 2012-12-05 10:57:36
• 作者: Katsuhiko Nishimra <ktns.87@gmai...>
• コミッター: Katsuhiko Nishimra

ログメッセージ

Regenerate reference output for testing BFGS with GDIIS. #28915

git-svn-id: https://svn.sourceforge.jp/svnroot/molds/branches/gdiis@1176 1136aad2-a195-0410-b898-f5ea1d11b9d8

変更サマリ

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

差分

--- 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.) 2:14:20  <<<<<
 
 
 **********  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=3: RMS density=0.523019383342596
+SCF iter=0: RMS density=5.291502622129181
+SCF iter=1: RMS density=1.776302500713475
+SCF iter=2: RMS density=0.953825787215980
+SCF iter=3: RMS density=0.523019383342595
 SCF iter=4: RMS density=0.287694781515639
 SCF iter=5: RMS density=0.158473555927061
-SCF iter=6: RMS density=0.001365259404965
-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=6: RMS density=0.001365259404942
+SCF iter=7: RMS density=0.000269846866925
+SCF iter=8: RMS density=0.000098252575171
+SCF iter=9: RMS density=0.000042078671252
+SCF iter=10: RMS density=0.000013333148838
+SCF iter=11: RMS density=0.000002624318414
 SCF iter=12: RMS density=0.000000435961070
 
 
@@ -121,7 +121,7 @@ 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 = 0.098666[s].
 **********  DONE: PM3/PDDG-SCF  **********
 
 
@@ -150,6 +150,7 @@ Lowest eigenvalue of the augmented Hessian     = -0.080421
 3rd lowest eigenvalue of the augmented Hessian = 0.043149
 Calculated RFO step size                       = 0.243083
 Trust radius is 0.300000
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	-1.320432e-01	1.922639e-01	-4.794882e-02		-6.987425e-02	1.017417e-01	-2.537342e-02
 	Atom coordinates:	1	C	3.094331e+00	5.761563e-03	-1.500298e-01		1.637450e+00	3.048888e-03	-7.939237e-02
@@ -223,7 +224,7 @@ 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
+1.123941e-13,	9.043752e-02,	2.937907e-01,	3.295345e-01,	4.360719e-01,	6.517775e-01
 8.583470e-01,	1.188766e+00,	1.244581e+00,	1.253923e+00,	1.265613e+00,	1.280728e+00
 1.299607e+00,	1.370861e+00,	1.373263e+00,	1.434081e+00,	1.445124e+00,	1.577504e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
@@ -244,6 +245,9 @@ Lowest eigenvalue of the augmented Hessian     = -0.110091
 3rd lowest eigenvalue of the augmented Hessian = 0.120085
 Calculated RFO step size                       = 0.273842
 Trust radius is 0.300000
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.229485)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	-1.281814e-02	1.820651e-01	-1.005504e-01		-6.783069e-03	9.634472e-02	-5.320896e-02
 	Atom coordinates:	1	C	2.937532e+00	7.485219e-05	-8.253913e-02		1.554475e+00	3.961007e-05	-4.367783e-02
@@ -331,6 +335,11 @@ Lowest eigenvalue of the augmented Hessian     = -0.006272
 3rd lowest eigenvalue of the augmented Hessian = 0.593986
 Calculated RFO step size                       = 0.170385
 Trust radius is 0.300000
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.315519)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.012038)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	5.225421e-02	1.656561e-01	-9.527654e-02		2.765174e-02	8.766143e-02	-5.041817e-02
 	Atom coordinates:	1	C	2.871237e+00	-1.356274e-03	-7.983436e-02		1.519393e+00	-7.177091e-04	-4.224653e-02
@@ -446,6 +455,13 @@ Lowest eigenvalue of the augmented Hessian     = -0.027389
 3rd lowest eigenvalue of the augmented Hessian = 0.093113
 Calculated RFO step size                       = 0.071429
 Trust radius is 0.075000
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.572473)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.219702)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.783202)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| 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
@@ -561,1987 +577,1312 @@ Lowest eigenvalue of the augmented Hessian     = -0.018721
 3rd lowest eigenvalue of the augmented Hessian = 0.217306
 Calculated RFO step size                       = 0.147209
 Trust radius is 0.150000
+Taking GDIIS step.
+Lowest eigenvalue of the augmented Hessian     = -0.000372
+2nd lowest eigenvalue of the augmented Hessian = 0.114655
+3rd lowest eigenvalue of the augmented Hessian = 0.794446
+Calculated RFO step size                       = 0.026962
+Trust radius is 0.150000
 				| 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	2.938189e-02	1.565430e-01	-8.119159e-02		1.554823e-02	8.283896e-02	-4.296474e-02
+	Atom coordinates:	1	C	2.841634e+00	5.240182e-02	-1.242505e-01		1.503728e+00	2.772985e-02	-6.575051e-02
+	Atom coordinates:	2	H	-7.248029e-01	2.092473e+00	-3.717376e-02		-3.835492e-01	1.107289e+00	-1.967151e-02
+	Atom coordinates:	3	H	-6.326893e-01	-9.271305e-01	-1.735493e+00		-3.348048e-01	-4.906163e-01	-9.183833e-01
+	Atom coordinates:	4	H	-7.309003e-01	-8.680223e-01	1.547981e+00		-3.867758e-01	-4.593376e-01	8.191564e-01
+	Atom coordinates:	5	H	3.681842e+00	9.876558e-01	-1.759961e+00		1.948347e+00	5.226449e-01	-9.313314e-01
+	Atom coordinates:	6	H	3.651813e+00	9.032159e-01	1.559321e+00		1.932456e+00	4.779612e-01	8.251573e-01
+	Atom coordinates:	7	H	3.472089e+00	-1.909587e+00	-1.251229e-01		1.837350e+00	-1.010510e+00	-6.621218e-02
 
 			|   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:	1.439004e+00	9.279943e-02	-1.005127e-01		7.614883e-01	4.910734e-02	-5.318906e-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:	1.439003e+00	9.280280e-02	-1.005134e-01		7.614878e-01	4.910913e-02	-5.318939e-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	-1.298998e+00	-3.534780e+01
+	Energy of MO:	1	occ	-8.628134e-01	-2.347854e+01
+	Energy of MO:	2	occ	-5.655035e-01	-1.538826e+01
+	Energy of MO:	3	occ	-5.585832e-01	-1.519994e+01
+	Energy of MO:	4	occ	-5.091291e-01	-1.385422e+01
+	Energy of MO:	5	occ	-4.368994e-01	-1.188873e+01
+	Energy of MO:	6	occ	-4.313865e-01	-1.173872e+01
+	Energy of MO:	7	unocc	1.387542e-01	3.775723e+00
+	Energy of MO:	8	unocc	1.558776e-01	4.241680e+00
+	Energy of MO:	9	unocc	1.624678e-01	4.421009e+00
+	Energy of MO:	10	unocc	1.648243e-01	4.485134e+00
+	Energy of MO:	11	unocc	1.845563e-01	5.022073e+00
+	Energy of MO:	12	unocc	1.931171e-01	5.255026e+00
+	Energy of MO:	13	unocc	1.958843e-01	5.330324e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230018e+01	-3.347076e+02
+	Electronic energy(SCF):	-1.230076e+01	-3.347234e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.177941e+01	5.926527e+02
+	Core repulsion energy:	2.189595e+01	5.958239e+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):	-1.033746e-01	1.189395e-01	-4.425077e-02	1.636797e-01		-2.627520e-01	3.023140e-01	-1.124743e-01	4.160323e-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):	-1.587434e-01	3.037950e-01	-7.922155e-02	3.518052e-01		-4.034856e-01	7.721700e-01	-2.013611e-01	8.941999e-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:		5.536886e-02	-1.848555e-01	3.497079e-02	1.961128e-01		1.407336e-01	-4.698560e-01	8.888689e-02	4.984691e-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	-2.579740e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.619119e-01
+	Mulliken charge:	0	2	H	1.000000e+00	9.600878e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.463000e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.300063e-02
+	Mulliken charge:	0	5	H	1.000000e+00	9.017376e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.267236e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.340040e-02
 
 
-actual energy change          = -3.419128e-03
-expected energy change        = -3.223485e-03
-actual/expected energy change = 1.060693
+actual energy change          = -3.998223e-03
+expected energy change        = -1.859791e-04
+actual/expected energy change = 1.070129
 
 	====== 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:  -3.998223e-03 [a.u.]
+	Max gradient:  1.122439e-02 [a.u.]
+	Rms gradient:  4.332809e-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
+1.262037e-01,	6.219367e-01,	8.774422e-01,	8.953227e-01,	9.494577e-01,	1.069820e+00
+1.265142e+00,	1.342426e+00,	1.409343e+00,	1.430874e+00,	1.478007e+00,	1.499012e+00
+1.529325e+00,	1.659177e+00,	1.786941e+00,	1.849165e+00,	2.181036e+00,	2.395514e+00
+9.867532e+02,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-1.215284e-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
+1.277111e-01,	9.919871e-01,	1.048669e+00,	1.834381e+00,	1.031241e+00,	1.322022e+00
+1.273367e+00,	1.364217e+00,	1.443432e+00,	1.477089e+00,	1.537372e+00,	1.508582e+00
+1.565873e+00,	1.698196e+00,	1.818319e+00,	2.631758e+00,	2.187835e+00,	2.466104e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.001237
-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     = -0.000447
+2nd lowest eigenvalue of the augmented Hessian = 0.127756
+3rd lowest eigenvalue of the augmented Hessian = 0.992024
+Calculated RFO step size                       = 0.025522
+Trust radius is 0.300000
+Taking GDIIS step.
+Lowest eigenvalue of the augmented Hessian     = -0.000402
+2nd lowest eigenvalue of the augmented Hessian = 0.127889
+3rd lowest eigenvalue of the augmented Hessian = 0.992090
+Calculated RFO step size                       = 0.039533
 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	1.587153e-02	1.555034e-01	-8.287559e-02		8.398852e-03	8.228884e-02	-4.385587e-02
+	Atom coordinates:	1	C	2.859656e+00	4.789368e-02	-1.236001e-01		1.513265e+00	2.534424e-02	-6.540635e-02
+	Atom coordinates:	2	H	-7.269066e-01	2.094828e+00	-3.640761e-02		-3.846624e-01	1.108535e+00	-1.926608e-02
+	Atom coordinates:	3	H	-6.285367e-01	-9.253285e-01	-1.732870e+00		-3.326073e-01	-4.896627e-01	-9.169954e-01
+	Atom coordinates:	4	H	-7.325686e-01	-8.684712e-01	1.549623e+00		-3.876586e-01	-4.595752e-01	8.200251e-01
+	Atom coordinates:	5	H	3.682789e+00	9.903200e-01	-1.762017e+00		1.948848e+00	5.240548e-01	-9.324193e-01
+	Atom coordinates:	6	H	3.648714e+00	9.132747e-01	1.562897e+00		1.930816e+00	4.832841e-01	8.270496e-01
+	Atom coordinates:	7	H	3.469349e+00	-1.920470e+00	-1.306400e-01		1.835900e+00	-1.016269e+00	-6.913168e-02
 
 			|   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:	1.440655e+00	9.076942e-02	-1.008910e-01		7.623619e-01	4.803311e-02	-5.338920e-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:	1.440654e+00	9.077258e-02	-1.008916e-01		7.623615e-01	4.803478e-02	-5.338956e-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	-1.294963e+00	-3.523802e+01
+	Energy of MO:	1	occ	-8.639838e-01	-2.351038e+01
+	Energy of MO:	2	occ	-5.651360e-01	-1.537826e+01
+	Energy of MO:	3	occ	-5.574085e-01	-1.516798e+01
+	Energy of MO:	4	occ	-5.043834e-01	-1.372508e+01
+	Energy of MO:	5	occ	-4.393492e-01	-1.195540e+01
+	Energy of MO:	6	occ	-4.335076e-01	-1.179644e+01
+	Energy of MO:	7	unocc	1.380705e-01	3.757120e+00
+	Energy of MO:	8	unocc	1.555054e-01	4.231552e+00
+	Energy of MO:	9	unocc	1.636796e-01	4.453983e+00
+	Energy of MO:	10	unocc	1.665014e-01	4.530770e+00
+	Energy of MO:	11	unocc	1.822160e-01	4.958388e+00
+	Energy of MO:	12	unocc	1.929110e-01	5.249416e+00
+	Energy of MO:	13	unocc	1.958793e-01	5.330191e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230091e+01	-3.347275e+02
+	Electronic energy(SCF):	-1.230098e+01	-3.347295e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.184790e+01	5.945164e+02
+	Core repulsion energy:	2.184922e+01	5.945522e+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):	-8.399271e-02	1.171354e-01	-3.743890e-02	1.489200e-01		-2.134882e-01	2.977286e-01	-9.516021e-02	3.785169e-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):	-1.297814e-01	2.902111e-01	-7.460447e-02	3.265448e-01		-3.298715e-01	7.376431e-01	-1.896257e-01	8.299943e-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:		4.578871e-02	-1.730756e-01	3.716557e-02	1.828471e-01		1.163833e-01	-4.399145e-01	9.446547e-02	4.647511e-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	-2.599249e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.628303e-01
+	Mulliken charge:	0	2	H	1.000000e+00	9.636403e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.511508e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.311634e-02
+	Mulliken charge:	0	5	H	1.000000e+00	9.016491e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.341414e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.458067e-02
 
 
-actual energy change          = -7.310711e-04
-expected energy change        = -6.185668e-04
-actual/expected energy change = 1.181879
+actual energy change          = -2.231061e-04
+expected energy change        = -2.009135e-04
+actual/expected energy change = 1.616200
 
 	====== 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:  -2.231061e-04 [a.u.]
+	Max gradient:  9.078060e-03 [a.u.]
+	Rms gradient:  3.789963e-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
+1.387690e-01,	7.118607e-01,	9.960219e-01,	1.096882e+00,	1.292203e+00,	1.323042e+00
+1.363729e+00,	1.439473e+00,	1.458968e+00,	1.481446e+00,	1.536088e+00,	1.568260e+00
+1.690640e+00,	1.819602e+00,	1.838192e+00,	2.186960e+00,	2.340270e+00,	2.640270e+00
+7.922829e+02,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-1.213129e-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
+1.416903e-01,	8.948231e-01,	9.980532e-01,	1.111981e+00,	1.295122e+00,	1.332126e+00
+1.363795e+00,	1.439516e+00,	1.462096e+00,	1.483646e+00,	1.538831e+00,	1.568522e+00
+1.690683e+00,	1.821811e+00,	1.845006e+00,	2.189728e+00,	2.371211e+00,	2.646321e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000320
-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     = -0.000213
+2nd lowest eigenvalue of the augmented Hessian = 0.141692
+3rd lowest eigenvalue of the augmented Hessian = 0.894830
+Calculated RFO step size                       = 0.013060
 Trust radius is 0.300000
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.446355)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.405979)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.271870)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.089969)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	1.748964e-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	1.638994e-02	1.511947e-01	-8.485406e-02		8.673181e-03	8.000878e-02	-4.490283e-02
+	Atom coordinates:	1	C	2.858653e+00	4.795725e-02	-1.220881e-01		1.512734e+00	2.537788e-02	-6.460623e-02
+	Atom coordinates:	2	H	-7.271254e-01	2.090143e+00	-3.887321e-02		-3.847782e-01	1.106056e+00	-2.057081e-02
+	Atom coordinates:	3	H	-6.333814e-01	-9.200707e-01	-1.733580e+00		-3.351710e-01	-4.868804e-01	-9.173708e-01
+	Atom coordinates:	4	H	-7.342736e-01	-8.656309e-01	1.551070e+00		-3.885608e-01	-4.580722e-01	8.207907e-01
+	Atom coordinates:	5	H	3.681893e+00	9.898795e-01	-1.762864e+00		1.948374e+00	5.238217e-01	-9.328672e-01
+	Atom coordinates:	6	H	3.652990e+00	9.143571e-01	1.566755e+00		1.933079e+00	4.838569e-01	8.290910e-01
+	Atom coordinates:	7	H	3.473222e+00	-1.920281e+00	-1.314566e-01		1.837950e+00	-1.016169e+00	-6.956384e-02
 
 			|   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:	1.440478e+00	8.921606e-02	-1.010617e-01		7.622681e-01	4.721111e-02	-5.347952e-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:	1.440477e+00	8.921906e-02	-1.010624e-01		7.622676e-01	4.721269e-02	-5.347989e-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	-1.294851e+00	-3.523496e+01
+	Energy of MO:	1	occ	-8.641140e-01	-2.351393e+01
+	Energy of MO:	2	occ	-5.647132e-01	-1.536675e+01
+	Energy of MO:	3	occ	-5.575282e-01	-1.517123e+01
+	Energy of MO:	4	occ	-5.048043e-01	-1.373653e+01
+	Energy of MO:	5	occ	-4.388787e-01	-1.194259e+01
+	Energy of MO:	6	occ	-4.337127e-01	-1.180202e+01
+	Energy of MO:	7	unocc	1.380796e-01	3.757366e+00
+	Energy of MO:	8	unocc	1.556817e-01	4.236348e+00
+	Energy of MO:	9	unocc	1.636078e-01	4.452029e+00
+	Energy of MO:	10	unocc	1.662215e-01	4.523153e+00
+	Energy of MO:	11	unocc	1.824643e-01	4.965146e+00
+	Energy of MO:	12	unocc	1.929772e-01	5.251218e+00
+	Energy of MO:	13	unocc	1.956927e-01	5.325112e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230119e+01	-3.347350e+02
+	Electronic energy(SCF):	-1.230118e+01	-3.347349e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.186224e+01	5.949066e+02
+	Core repulsion energy:	2.184759e+01	5.945080e+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):	-7.068120e-02	1.143924e-01	-3.239058e-02	1.383134e-01		-1.796537e-01	2.907565e-01	-8.232866e-02	3.515577e-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):	-1.174993e-01	2.784541e-01	-7.054661e-02	3.103539e-01		-2.986535e-01	7.077598e-01	-1.793116e-01	7.888412e-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:		4.681809e-02	-1.640617e-01	3.815602e-02	1.748258e-01		1.189997e-01	-4.170032e-01	9.698296e-02	4.443628e-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	-2.593956e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.625932e-01
+	Mulliken charge:	0	2	H	1.000000e+00	9.556932e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.526784e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.316745e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.993600e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.369978e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.434846e-02
 
 
-actual energy change          = -2.742828e-04
-expected energy change        = -1.601520e-04
-actual/expected energy change = 1.712641
+actual energy change          = -1.995329e-04
+expected energy change        = -1.065051e-04
+actual/expected energy change = 1.873458
 
 	====== 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:  -1.995329e-04 [a.u.]
+	Max gradient:  7.288308e-03 [a.u.]
+	Rms gradient:  3.569681e-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
+1.004537e-01,	1.931202e-01,	9.095647e-01,	1.160862e+00,	1.196160e+00,	1.318520e+00
+1.336479e+00,	1.385504e+00,	1.460239e+00,	1.517733e+00,	1.549322e+00,	1.619787e+00
+1.680958e+00,	1.821724e+00,	1.868009e+00,	2.183415e+00,	2.250719e+00,	2.635864e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-1.081764e-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
+1.004863e-01,	1.933107e-01,	9.106087e-01,	1.161113e+00,	1.196435e+00,	1.318990e+00
+1.337018e+00,	1.385886e+00,	1.460338e+00,	1.518798e+00,	1.549774e+00,	1.621502e+00
+1.681691e+00,	1.821864e+00,	1.868403e+00,	2.183545e+00,	2.250977e+00,	2.636575e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.001014
-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     = -0.001580
+2nd lowest eigenvalue of the augmented Hessian = 0.101490
+3rd lowest eigenvalue of the augmented Hessian = 0.193870
+Calculated RFO step size                       = 0.112891
+Trust radius is 0.300000
+Taking GDIIS step.
+Lowest eigenvalue of the augmented Hessian     = -0.000613
+2nd lowest eigenvalue of the augmented Hessian = 0.100810
+3rd lowest eigenvalue of the augmented Hessian = 0.193558
+Calculated RFO step size                       = 0.067154
 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	1.505479e-02	1.175760e-01	-9.550327e-02		7.966651e-03	6.221854e-02	-5.053815e-02
+	Atom coordinates:	1	C	2.860124e+00	5.338835e-02	-1.084865e-01		1.513513e+00	2.825190e-02	-5.740859e-02
+	Atom coordinates:	2	H	-7.294484e-01	2.043992e+00	-6.401201e-02		-3.860075e-01	1.081634e+00	-3.387370e-02
+	Atom coordinates:	3	H	-6.860797e-01	-8.726575e-01	-1.747622e+00		-3.630577e-01	-4.617905e-01	-9.248019e-01
+	Atom coordinates:	4	H	-7.507197e-01	-8.385663e-01	1.563013e+00		-3.972637e-01	-4.437501e-01	8.271108e-01
+	Atom coordinates:	5	H	3.668980e+00	9.847178e-01	-1.766677e+00		1.941540e+00	5.210902e-01	-9.348850e-01
+	Atom coordinates:	6	H	3.692731e+00	9.009952e-01	1.587672e+00		1.954109e+00	4.767861e-01	8.401598e-01
+	Atom coordinates:	7	H	3.517726e+00	-1.901896e+00	-1.242745e-01		1.861500e+00	-1.006440e+00	-6.576324e-02
 
 			|   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:	1.440528e+00	7.890176e-02	-9.998134e-02		7.622944e-01	4.175301e-02	-5.290784e-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:	1.440527e+00	7.890366e-02	-9.998192e-02		7.622939e-01	4.175402e-02	-5.290815e-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	-1.293591e+00	-3.520068e+01
+	Energy of MO:	1	occ	-8.684075e-01	-2.363076e+01
+	Energy of MO:	2	occ	-5.606825e-01	-1.525707e+01
+	Energy of MO:	3	occ	-5.583194e-01	-1.519276e+01
+	Energy of MO:	4	occ	-5.071226e-01	-1.379962e+01
+	Energy of MO:	5	occ	-4.371126e-01	-1.189453e+01
+	Energy of MO:	6	occ	-4.357201e-01	-1.185664e+01
+	Energy of MO:	7	unocc	1.374816e-01	3.741094e+00
+	Energy of MO:	8	unocc	1.573850e-01	4.282699e+00
+	Energy of MO:	9	unocc	1.640435e-01	4.463886e+00
+	Energy of MO:	10	unocc	1.650179e-01	4.490402e+00
+	Energy of MO:	11	unocc	1.841689e-01	5.011531e+00
+	Energy of MO:	12	unocc	1.937859e-01	5.273225e+00
+	Energy of MO:	13	unocc	1.947823e-01	5.300339e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230185e+01	-3.347530e+02
+	Electronic energy(SCF):	-1.230211e+01	-3.347602e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.187312e+01	5.952025e+02
+	Core repulsion energy:	2.183572e+01	5.941848e+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):	-3.317149e-03	8.186618e-02	-7.391789e-03	8.226611e-02		-8.431353e-03	2.080831e-01	-1.878806e-02	2.090996e-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):	-4.984660e-02	1.860750e-01	-3.927885e-02	1.965997e-01		-1.266974e-01	4.729557e-01	-9.983689e-02	4.997066e-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:		4.652945e-02	-1.042089e-01	3.188706e-02	1.184958e-01		1.182661e-01	-2.648726e-01	8.104883e-02	3.011864e-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	-2.552361e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.598886e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.852000e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.642763e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.420681e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.884855e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.568576e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.143591e-02
 
 
-actual energy change          = -6.625807e-04
-expected energy change        = -5.072115e-04
-actual/expected energy change = 1.306320
+actual energy change          = -9.309218e-04
+expected energy change        = -3.063876e-04
+actual/expected energy change = 1.434356
 
 	====== 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:  -9.309218e-04 [a.u.]
+	Max gradient:  6.313420e-03 [a.u.]
+	Rms gradient:  2.447238e-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
+8.108611e-02,	1.829096e-01,	9.055637e-01,	1.156896e+00,	1.184373e+00,	1.323503e+00
+1.337064e+00,	1.388852e+00,	1.463614e+00,	1.517565e+00,	1.556479e+00,	1.638115e+00
+1.686311e+00,	1.815764e+00,	1.854954e+00,	2.200435e+00,	2.235896e+00,	2.629843e+00
+9.485720e+02,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-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
+8.689344e-02,	1.896076e-01,	1.024033e+00,	1.163984e+00,	1.229775e+00,	1.349961e+00
+1.383036e+00,	1.434752e+00,	1.473668e+00,	1.590559e+00,	1.567889e+00,	1.831551e+00
+1.737830e+00,	1.837019e+00,	1.864215e+00,	2.215069e+00,	2.262661e+00,	2.641694e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000402
-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     = -0.000259
+2nd lowest eigenvalue of the augmented Hessian = 0.086932
+3rd lowest eigenvalue of the augmented Hessian = 0.189758
+Calculated RFO step size                       = 0.035707
 Trust radius is 0.300000
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.075700)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.780601)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.701212)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.687914)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	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	1.931882e-02	1.098580e-01	-9.588060e-02		1.022308e-02	5.813435e-02	-5.073783e-02
+	Atom coordinates:	1	C	2.866058e+00	4.995868e-02	-9.928019e-02		1.516652e+00	2.643699e-02	-5.253681e-02
+	Atom coordinates:	2	H	-7.311719e-01	2.034600e+00	-7.092569e-02		-3.869195e-01	1.076664e+00	-3.753226e-02
+	Atom coordinates:	3	H	-7.008684e-01	-8.616865e-01	-1.754077e+00		-3.708836e-01	-4.559848e-01	-9.282178e-01
+	Atom coordinates:	4	H	-7.564738e-01	-8.338751e-01	1.569622e+00		-4.003087e-01	-4.412677e-01	8.306081e-01
+	Atom coordinates:	5	H	3.668305e+00	9.855039e-01	-1.768897e+00		1.941184e+00	5.215062e-01	-9.360601e-01
+	Atom coordinates:	6	H	3.698128e+00	9.129957e-01	1.596443e+00		1.956965e+00	4.831365e-01	8.448012e-01
+	Atom coordinates:	7	H	3.525072e+00	-1.909806e+00	-1.328941e-01		1.865388e+00	-1.010626e+00	-7.032452e-02
 
 			|   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:	1.444259e+00	7.482265e-02	-9.675066e-02		7.642690e-01	3.959444e-02	-5.119824e-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:	1.444259e+00	7.482411e-02	-9.675090e-02		7.642687e-01	3.959522e-02	-5.119837e-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	-1.291533e+00	-3.514468e+01
+	Energy of MO:	1	occ	-8.679716e-01	-2.361890e+01
+	Energy of MO:	2	occ	-5.602823e-01	-1.524618e+01
+	Energy of MO:	3	occ	-5.570754e-01	-1.515892e+01
+	Energy of MO:	4	occ	-5.071629e-01	-1.380071e+01
+	Energy of MO:	5	occ	-4.373510e-01	-1.190102e+01
+	Energy of MO:	6	occ	-4.348959e-01	-1.183421e+01
+	Energy of MO:	7	unocc	1.371622e-01	3.732402e+00
+	Energy of MO:	8	unocc	1.571695e-01	4.276833e+00
+	Energy of MO:	9	unocc	1.634745e-01	4.448404e+00
+	Energy of MO:	10	unocc	1.647761e-01	4.483821e+00
+	Energy of MO:	11	unocc	1.841890e-01	5.012077e+00
+	Energy of MO:	12	unocc	1.931025e-01	5.254629e+00
+	Energy of MO:	13	unocc	1.946452e-01	5.296609e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230215e+01	-3.347611e+02
+	Electronic energy(SCF):	-1.230230e+01	-3.347652e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.185573e+01	5.947295e+02
+	Core repulsion energy:	2.180803e+01	5.934313e+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):	2.635649e-02	6.550327e-02	3.608011e-03	7.069909e-02		6.699154e-02	1.664927e-01	9.170650e-03	1.796992e-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):	1.480177e-03	1.460415e-01	-9.531794e-03	1.463597e-01		3.762235e-03	3.712005e-01	-2.422741e-02	3.720093e-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:		2.487632e-02	-8.053820e-02	1.313980e-02	8.531054e-02		6.322930e-02	-2.047077e-01	3.339806e-02	2.168378e-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	-2.550340e-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	-2.558944e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.584272e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.674899e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.650804e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.445233e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.771661e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.696389e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.193173e-02
 
 
-actual energy change          = -2.968889e-04
-expected energy change        = -2.011482e-04
-actual/expected energy change = 1.475971
+actual energy change          = -1.814006e-04
+expected energy change        = -1.293835e-04
+actual/expected energy change = 1.402038
 
 	====== 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:  -1.814006e-04 [a.u.]
+	Max gradient:  5.604341e-03 [a.u.]
+	Rms gradient:  2.527207e-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
+7.763006e-02,	1.567599e-01,	1.021282e+00,	1.150578e+00,	1.180022e+00,	1.349744e+00
+1.385153e+00,	1.435515e+00,	1.461419e+00,	1.507366e+00,	1.587112e+00,	1.631129e+00
+1.778634e+00,	1.840437e+00,	1.846026e+00,	2.197628e+00,	2.272308e+00,	2.635293e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-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
+7.788956e-02,	1.572019e-01,	1.024548e+00,	1.152473e+00,	1.182724e+00,	1.352621e+00
+1.386258e+00,	1.439632e+00,	1.461522e+00,	1.510280e+00,	1.588396e+00,	1.638501e+00
+1.795347e+00,	1.842944e+00,	1.847750e+00,	2.198508e+00,	2.272597e+00,	2.649188e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000346
-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     = -0.000161
+2nd lowest eigenvalue of the augmented Hessian = 0.077927
+3rd lowest eigenvalue of the augmented Hessian = 0.157250
+Calculated RFO step size                       = 0.028918
 Trust radius is 0.300000
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.138323)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.196108)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.514240)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.958867)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.443626e-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	2.391406e-02	1.054284e-01	-9.317054e-02		1.265478e-02	5.579030e-02	-4.930373e-02
+	Atom coordinates:	1	C	2.873606e+00	4.655212e-02	-9.241132e-02		1.520647e+00	2.463432e-02	-4.890196e-02
+	Atom coordinates:	2	H	-7.323882e-01	2.028183e+00	-7.745615e-02		-3.875632e-01	1.073268e+00	-4.098803e-02
+	Atom coordinates:	3	H	-7.154491e-01	-8.539868e-01	-1.761665e+00		-3.785994e-01	-4.519103e-01	-9.322331e-01
+	Atom coordinates:	4	H	-7.610320e-01	-8.311694e-01	1.575003e+00		-4.027208e-01	-4.398359e-01	8.334557e-01
+	Atom coordinates:	5	H	3.666730e+00	9.857048e-01	-1.767797e+00		1.940350e+00	5.216125e-01	-9.354777e-01
+	Atom coordinates:	6	H	3.700924e+00	9.212542e-01	1.600411e+00		1.958444e+00	4.875067e-01	8.469012e-01
+	Atom coordinates:	7	H	3.532063e+00	-1.914417e+00	-1.388047e-01		1.869087e+00	-1.013066e+00	-7.345229e-02
 
 			|   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:	1.448703e+00	7.195526e-02	-9.324557e-02		7.666205e-01	3.807708e-02	-4.934343e-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:	1.448703e+00	7.195642e-02	-9.324544e-02		7.666205e-01	3.807770e-02	-4.934336e-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	-1.289827e+00	-3.509825e+01
+	Energy of MO:	1	occ	-8.679078e-01	-2.361716e+01
+	Energy of MO:	2	occ	-5.596676e-01	-1.522945e+01
+	Energy of MO:	3	occ	-5.563364e-01	-1.513881e+01
+	Energy of MO:	4	occ	-5.070183e-01	-1.379678e+01
+	Energy of MO:	5	occ	-4.374232e-01	-1.190299e+01
+	Energy of MO:	6	occ	-4.346166e-01	-1.182661e+01
+	Energy of MO:	7	unocc	1.368682e-01	3.724402e+00
+	Energy of MO:	8	unocc	1.570059e-01	4.272381e+00
+	Energy of MO:	9	unocc	1.633175e-01	4.444130e+00
+	Energy of MO:	10	unocc	1.645113e-01	4.476615e+00
+	Energy of MO:	11	unocc	1.841297e-01	5.010464e+00
+	Energy of MO:	12	unocc	1.928249e-01	5.247074e+00
+	Energy of MO:	13	unocc	1.943451e-01	5.288442e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230237e+01	-3.347672e+02
+	Electronic energy(SCF):	-1.230241e+01	-3.347682e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.182114e+01	5.937882e+02
+	Core repulsion energy:	2.178577e+01	5.928257e+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):	3.504883e-02	4.978641e-02	9.213579e-03	6.157919e-02		8.908526e-02	1.265444e-01	2.341859e-02	1.565187e-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):	2.235385e-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):	3.595853e-02	1.136855e-01	1.641343e-02	1.203611e-01		9.139747e-02	2.889597e-01	4.171878e-02	3.059275e-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:		-9.096927e-04	-6.389905e-02	-7.199849e-03	6.430983e-02		-2.312209e-03	-1.624152e-01	-1.830019e-02	1.634593e-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	-2.561618e-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	-2.568426e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.568780e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.548470e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.624604e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.477446e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.690301e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.777834e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.253399e-02
 
 
-actual energy change          = -2.232559e-04
-expected energy change        = -1.729190e-04
-actual/expected energy change = 1.291101
+actual energy change          = -1.098365e-04
+expected energy change        = -8.053747e-05
+actual/expected energy change = 1.363794
 
 	====== 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:  -1.098365e-04 [a.u.]
+	Max gradient:  4.367286e-03 [a.u.]
+	Rms gradient:  2.207709e-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
+7.692765e-02,	1.568685e-01,	8.199211e-01,	1.031039e+00,	1.185441e+00,	1.295489e+00
+1.369258e+00,	1.394287e+00,	1.446848e+00,	1.493145e+00,	1.595541e+00,	1.617432e+00
+1.790424e+00,	1.843286e+00,	1.889092e+00,	2.191117e+00,	2.270445e+00,	2.645687e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-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
+7.720763e-02,	1.570970e-01,	8.234344e-01,	1.031900e+00,	1.186617e+00,	1.295971e+00
+1.370291e+00,	1.394733e+00,	1.450438e+00,	1.496294e+00,	1.596679e+00,	1.622057e+00
+1.799002e+00,	1.844252e+00,	1.892313e+00,	2.191493e+00,	2.270653e+00,	2.651695e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000112
-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     = -0.000080
+2nd lowest eigenvalue of the augmented Hessian = 0.077216
+3rd lowest eigenvalue of the augmented Hessian = 0.157108
+Calculated RFO step size                       = 0.015751
 Trust radius is 0.300000
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.133943)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.160851)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.413750)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.894754)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.577784e-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	2.676345e-02	1.048503e-01	-8.992038e-02		1.416261e-02	5.548439e-02	-4.758382e-02
+	Atom coordinates:	1	C	2.879086e+00	4.386609e-02	-8.995029e-02		1.523547e+00	2.321293e-02	-4.759964e-02
+	Atom coordinates:	2	H	-7.325820e-01	2.026993e+00	-8.135290e-02		-3.876657e-01	1.072638e+00	-4.305010e-02
+	Atom coordinates:	3	H	-7.241657e-01	-8.512463e-01	-1.766382e+00		-3.832120e-01	-4.504601e-01	-9.347290e-01
+	Atom coordinates:	4	H	-7.630359e-01	-8.313510e-01	1.577634e+00		-4.037812e-01	-4.399320e-01	8.348480e-01
+	Atom coordinates:	5	H	3.665245e+00	9.856689e-01	-1.764328e+00		1.939564e+00	5.215935e-01	-9.336424e-01
+	Atom coordinates:	6	H	3.700404e+00	9.244052e-01	1.599220e+00		1.958169e+00	4.891741e-01	8.462707e-01
+	Atom coordinates:	7	H	3.536653e+00	-1.915636e+00	-1.408106e-01		1.871516e+00	-1.013711e+00	-7.451376e-02
 
 			|   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:	1.451750e+00	7.076086e-02	-9.115575e-02		7.682332e-01	3.744504e-02	-4.823755e-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:	1.451751e+00	7.076190e-02	-9.115540e-02		7.682334e-01	3.744559e-02	-4.823736e-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	-1.289015e+00	-3.507616e+01
+	Energy of MO:	1	occ	-8.680937e-01	-2.362222e+01
+	Energy of MO:	2	occ	-5.591589e-01	-1.521561e+01
+	Energy of MO:	3	occ	-5.562243e-01	-1.513576e+01
+	Energy of MO:	4	occ	-5.068016e-01	-1.379088e+01
+	Energy of MO:	5	occ	-4.373506e-01	-1.190101e+01
+	Energy of MO:	6	occ	-4.348408e-01	-1.183272e+01
+	Energy of MO:	7	unocc	1.367137e-01	3.720198e+00
+	Energy of MO:	8	unocc	1.569557e-01	4.271016e+00
+	Energy of MO:	9	unocc	1.634772e-01	4.448476e+00
+	Energy of MO:	10	unocc	1.643442e-01	4.472069e+00
+	Energy of MO:	11	unocc	1.840282e-01	5.007702e+00
+	Energy of MO:	12	unocc	1.928971e-01	5.249039e+00
+	Energy of MO:	13	unocc	1.940931e-01	5.281584e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230245e+01	-3.347693e+02
+	Electronic energy(SCF):	-1.230246e+01	-3.347696e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.180039e+01	5.932236e+02
+	Core repulsion energy:	2.177568e+01	5.925511e+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):	2.610088e-02	4.044312e-02	9.979651e-03	4.915786e-02		6.634183e-02	1.027962e-01	2.536575e-02	1.249468e-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):	3.647954e-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):	4.469600e-02	9.741124e-02	2.930649e-02	1.111105e-01		1.136059e-01	2.475947e-01	7.448969e-02	2.824149e-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:		-1.859512e-02	-5.696813e-02	-1.932684e-02	6.296565e-02		-4.726410e-02	-1.447986e-01	-4.912394e-02	1.600427e-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	-2.571347e-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	-2.575455e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.559139e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.509694e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.582847e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.500289e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.655968e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.791880e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.305267e-02
 
 
-actual energy change          = -7.790420e-05
-expected energy change        = -5.609344e-05
-actual/expected energy change = 1.388829
+actual energy change          = -5.444864e-05
+expected energy change        = -4.002752e-05
+actual/expected energy change = 1.360280
 
 	====== 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:  -5.444864e-05 [a.u.]
+	Max gradient:  3.350102e-03 [a.u.]
+	Rms gradient:  1.573350e-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
+7.931655e-02,	1.665571e-01,	4.717155e-01,	1.029419e+00,	1.187017e+00,	1.254919e+00
+1.366841e+00,	1.396090e+00,	1.450348e+00,	1.496912e+00,	1.608628e+00,	1.619119e+00
+1.796858e+00,	1.844218e+00,	1.987533e+00,	2.203120e+00,	2.274389e+00,	2.649264e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-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
+7.944715e-02,	1.668432e-01,	4.723212e-01,	1.029492e+00,	1.187194e+00,	1.255105e+00
+1.367108e+00,	1.396479e+00,	1.451923e+00,	1.498038e+00,	1.609380e+00,	1.620302e+00
+1.798301e+00,	1.844559e+00,	1.989335e+00,	2.203663e+00,	2.274547e+00,	2.650166e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000065
-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     = -0.000041
+2nd lowest eigenvalue of the augmented Hessian = 0.079448
+3rd lowest eigenvalue of the augmented Hessian = 0.166845
+Calculated RFO step size                       = 0.009568
 Trust radius is 0.300000
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.386061)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.548552)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.004730)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.774228)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.666325e-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	2.770647e-02	1.057518e-01	-8.789377e-02		1.466163e-02	5.596145e-02	-4.651138e-02
+	Atom coordinates:	1	C	2.881447e+00	4.173368e-02	-9.022103e-02		1.524796e+00	2.208451e-02	-4.774291e-02
+	Atom coordinates:	2	H	-7.319254e-01	2.028668e+00	-8.343499e-02		-3.873182e-01	1.073525e+00	-4.415190e-02
+	Atom coordinates:	3	H	-7.283222e-01	-8.507493e-01	-1.767830e+00		-3.854115e-01	-4.501971e-01	-9.354953e-01
+	Atom coordinates:	4	H	-7.634290e-01	-8.329626e-01	1.578418e+00		-4.039892e-01	-4.407848e-01	8.352626e-01
+	Atom coordinates:	5	H	3.664208e+00	9.857686e-01	-1.760283e+00		1.939016e+00	5.216463e-01	-9.315018e-01
+	Atom coordinates:	6	H	3.698535e+00	9.246642e-01	1.595822e+00		1.957180e+00	4.893112e-01	8.444724e-01
+	Atom coordinates:	7	H	3.540148e+00	-1.915325e+00	-1.404667e-01		1.873366e+00	-1.013546e+00	-7.433177e-02
 
 			|   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:	1.452959e+00	7.031046e-02	-9.051325e-02		7.688730e-01	3.720669e-02	-4.789755e-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:	1.452960e+00	7.031145e-02	-9.051283e-02		7.688733e-01	3.720722e-02	-4.789733e-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	-1.288854e+00	-3.507177e+01
+	Energy of MO:	1	occ	-8.683572e-01	-2.362939e+01
+	Energy of MO:	2	occ	-5.588285e-01	-1.520662e+01
+	Energy of MO:	3	occ	-5.564107e-01	-1.514083e+01
+	Energy of MO:	4	occ	-5.066910e-01	-1.378787e+01
+	Energy of MO:	5	occ	-4.372273e-01	-1.189766e+01
+	Energy of MO:	6	occ	-4.351950e-01	-1.184235e+01
+	Energy of MO:	7	unocc	1.366658e-01	3.718895e+00
+	Energy of MO:	8	unocc	1.570014e-01	4.272260e+00
+	Energy of MO:	9	unocc	1.636863e-01	4.454167e+00
+	Energy of MO:	10	unocc	1.642702e-01	4.470056e+00
+	Energy of MO:	11	unocc	1.839870e-01	5.006581e+00
+	Energy of MO:	12	unocc	1.930763e-01	5.253916e+00
+	Energy of MO:	13	unocc	1.939488e-01	5.277659e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-1.230249e+01	-3.347705e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.178705e+01	5.928604e+02
+	Core repulsion energy:	2.177411e+01	5.925084e+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):	1.260319e-02	3.595925e-02	9.362477e-03	3.923728e-02		3.203413e-02	9.139932e-02	2.379705e-02	9.973124e-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):	3.821405e-02	9.031373e-02	3.241768e-02	1.032850e-01		9.713044e-02	2.295547e-01	8.239754e-02	2.625243e-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:		-2.561085e-02	-5.435448e-02	-2.305520e-02	6.435735e-02		-6.509631e-02	-1.381553e-01	-5.860049e-02	1.635801e-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	-2.576568e-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	-2.577939e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.555240e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.518602e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.547898e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.512886e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.644248e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.766461e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.341696e-02
 
 
-actual energy change          = -4.571932e-05
-expected energy change        = -3.257554e-05
-actual/expected energy change = 1.403486
+actual energy change          = -2.996787e-05
+expected energy change        = -2.065789e-05
+actual/expected energy change = 1.450674
 
 	====== 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:  -2.996787e-05 [a.u.]
+	Max gradient:  2.748790e-03 [a.u.]
+	Rms gradient:  1.090212e-03 [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
+7.889248e-02,	1.676158e-01,	2.588898e-01,	1.027985e+00,	1.193274e+00,	1.226229e+00
+1.373467e+00,	1.395077e+00,	1.452037e+00,	1.499518e+00,	1.616884e+00,	1.624976e+00
+1.796836e+00,	1.843778e+00,	1.975336e+00,	2.211321e+00,	2.318680e+00,	2.643844e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-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
+7.899845e-02,	1.679966e-01,	2.589307e-01,	1.028032e+00,	1.193324e+00,	1.226566e+00
+1.373546e+00,	1.395183e+00,	1.452522e+00,	1.499717e+00,	1.617542e+00,	1.625124e+00
+1.796887e+00,	1.844269e+00,	1.976051e+00,	2.211830e+00,	2.318721e+00,	2.644412e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000047
-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     = -0.000040
+2nd lowest eigenvalue of the augmented Hessian = 0.078999
+3rd lowest eigenvalue of the augmented Hessian = 0.167998
+Calculated RFO step size                       = 0.011541
+Trust radius is 0.300000
+Taking GDIIS step.
+Lowest eigenvalue of the augmented Hessian     = -0.000025
+2nd lowest eigenvalue of the augmented Hessian = 0.078999
+3rd lowest eigenvalue of the augmented Hessian = 0.168006
+Calculated RFO step size                       = 0.010176
 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	2.525966e-02	1.048019e-01	-8.787014e-02		1.336684e-02	5.545880e-02	-4.649887e-02
+	Atom coordinates:	1	C	2.878306e+00	3.313599e-02	-9.179218e-02		1.523134e+00	1.753481e-02	-4.857433e-02
+	Atom coordinates:	2	H	-7.265229e-01	2.034077e+00	-9.077066e-02		-3.844594e-01	1.076387e+00	-4.803376e-02
+	Atom coordinates:	3	H	-7.395125e-01	-8.444036e-01	-1.763784e+00		-3.913331e-01	-4.468392e-01	-9.333540e-01
+	Atom coordinates:	4	H	-7.638727e-01	-8.379478e-01	1.579183e+00		-4.042240e-01	-4.434229e-01	8.356676e-01
+	Atom coordinates:	5	H	3.662900e+00	9.886536e-01	-1.749019e+00		1.938323e+00	5.231729e-01	-9.255408e-01
+	Atom coordinates:	6	H	3.693958e+00	9.271912e-01	1.586906e+00		1.954758e+00	4.906484e-01	8.397545e-01
+	Atom coordinates:	7	H	3.557853e+00	-1.917959e+00	-1.387444e-01		1.882734e+00	-1.014940e+00	-7.342035e-02
 
 			|   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:	1.450915e+00	6.681685e-02	-9.107952e-02		7.677910e-01	3.535795e-02	-4.819720e-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:	1.450915e+00	6.681747e-02	-9.107916e-02		7.677911e-01	3.535828e-02	-4.819701e-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	-1.288863e+00	-3.507204e+01
+	Energy of MO:	1	occ	-8.689435e-01	-2.364535e+01
+	Energy of MO:	2	occ	-5.580968e-01	-1.518671e+01
+	Energy of MO:	3	occ	-5.567804e-01	-1.515089e+01
+	Energy of MO:	4	occ	-5.071632e-01	-1.380072e+01
+	Energy of MO:	5	occ	-4.366841e-01	-1.188287e+01
+	Energy of MO:	6	occ	-4.356581e-01	-1.185495e+01
+	Energy of MO:	7	unocc	1.366078e-01	3.717316e+00
+	Energy of MO:	8	unocc	1.572486e-01	4.278986e+00
+	Energy of MO:	9	unocc	1.637051e-01	4.454678e+00
+	Energy of MO:	10	unocc	1.641094e-01	4.465679e+00
+	Energy of MO:	11	unocc	1.843296e-01	5.015903e+00
+	Energy of MO:	12	unocc	1.932757e-01	5.259341e+00
+	Energy of MO:	13	unocc	1.937254e-01	5.271579e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230253e+01	-3.347715e+02
+	Electronic energy(SCF):	-1.230259e+01	-3.347731e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.177834e+01	5.926234e+02
+	Core repulsion energy:	2.177478e+01	5.925268e+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):	-3.236797e-03	2.293400e-02	1.356237e-02	2.683995e-02		-8.227120e-03	5.829243e-02	3.447210e-02	6.822037e-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):	1.050874e-02	5.701542e-02	3.333161e-02	6.687442e-02		2.671055e-02	1.449188e-01	8.472051e-02	1.699779e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-2.296253e-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:		-1.374553e-02	-3.408142e-02	-1.976924e-02	4.172896e-02		-3.493767e-02	-8.662635e-02	-5.024841e-02	1.060645e-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	-2.576680e-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	-2.568090e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.556072e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.541539e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.504113e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.541820e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.558847e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.655929e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.439376e-02
 
 
-actual energy change          = -3.508659e-05
-expected energy change        = -2.355685e-05
-actual/expected energy change = 1.489443
+actual energy change          = -9.659328e-05
+expected energy change        = -1.248280e-05
+actual/expected energy change = 1.447772
 
 	====== 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:  -9.659328e-05 [a.u.]
+	Max gradient:  1.270236e-03 [a.u.]
+	Rms gradient:  6.934817e-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
+5.728980e-02,	1.101807e-01,	1.834860e-01,	6.498567e-01,	1.032738e+00,	1.200911e+00
+1.251258e+00,	1.390060e+00,	1.410149e+00,	1.453313e+00,	1.513169e+00,	1.620581e+00
+1.673768e+00,	1.816832e+00,	1.845277e+00,	2.188824e+00,	2.262543e+00,	2.639803e+00
+9.989924e+02,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-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
+5.974813e-02,	1.126252e-01,	1.864592e-01,	6.546742e-01,	1.033475e+00,	1.202332e+00
+1.257598e+00,	1.391012e+00,	1.411521e+00,	1.457620e+00,	1.514259e+00,	1.625318e+00
+1.675151e+00,	1.817155e+00,	1.848001e+00,	2.190079e+00,	2.265701e+00,	2.648154e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000052
-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     = -0.000057
+2nd lowest eigenvalue of the augmented Hessian = 0.059776
+3rd lowest eigenvalue of the augmented Hessian = 0.112644
+Calculated RFO step size                       = 0.025791
+Trust radius is 0.300000
+Taking GDIIS step.
+Lowest eigenvalue of the augmented Hessian     = -0.000013
+2nd lowest eigenvalue of the augmented Hessian = 0.059756
+3rd lowest eigenvalue of the augmented Hessian = 0.112629
+Calculated RFO step size                       = 0.012490
 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	2.095183e-02	1.044930e-01	-8.740781e-02		1.108723e-02	5.529533e-02	-4.625422e-02
+	Atom coordinates:	1	C	2.873318e+00	2.573950e-02	-9.318203e-02		1.520494e+00	1.362076e-02	-4.930981e-02
+	Atom coordinates:	2	H	-7.197576e-01	2.038559e+00	-9.622442e-02		-3.808793e-01	1.078759e+00	-5.091977e-02
+	Atom coordinates:	3	H	-7.481356e-01	-8.396676e-01	-1.758608e+00		-3.958963e-01	-4.443329e-01	-9.306150e-01
+	Atom coordinates:	4	H	-7.632044e-01	-8.421991e-01	1.577744e+00		-4.038704e-01	-4.456726e-01	8.349060e-01
+	Atom coordinates:	5	H	3.662879e+00	9.923585e-01	-1.741147e+00		1.938312e+00	5.251335e-01	-9.213754e-01
+	Atom coordinates:	6	H	3.688920e+00	9.297918e-01	1.579733e+00		1.952093e+00	4.920246e-01	8.359589e-01
+	Atom coordinates:	7	H	3.573397e+00	-1.921526e+00	-1.367985e-01		1.890960e+00	-1.016828e+00	-7.239065e-02
 
 			|   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:	1.447513e+00	6.399731e-02	-9.141891e-02		7.659910e-01	3.386592e-02	-4.837680e-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:	1.447513e+00	6.399764e-02	-9.141859e-02		7.659909e-01	3.386609e-02	-4.837663e-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	-1.288937e+00	-3.507404e+01
+	Energy of MO:	1	occ	-8.693625e-01	-2.365675e+01
+	Energy of MO:	2	occ	-5.575681e-01	-1.517232e+01
+	Energy of MO:	3	occ	-5.570907e-01	-1.515933e+01
+	Energy of MO:	4	occ	-5.075082e-01	-1.381011e+01
+	Energy of MO:	5	occ	-4.362623e-01	-1.187140e+01
+	Energy of MO:	6	occ	-4.360090e-01	-1.186450e+01
+	Energy of MO:	7	unocc	1.365635e-01	3.716110e+00
+	Energy of MO:	8	unocc	1.574085e-01	4.283337e+00
+	Energy of MO:	9	unocc	1.637224e-01	4.455150e+00
+	Energy of MO:	10	unocc	1.640220e-01	4.463302e+00
+	Energy of MO:	11	unocc	1.845755e-01	5.022596e+00
+	Energy of MO:	12	unocc	1.934255e-01	5.263417e+00
+	Energy of MO:	13	unocc	1.935772e-01	5.267546e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230257e+01	-3.347725e+02
+	Electronic energy(SCF):	-1.230262e+01	-3.347740e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.177032e+01	5.924052e+02
+	Core repulsion energy:	2.177613e+01	5.925633e+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):	-6.925150e-03	1.216891e-02	1.459598e-02	2.022579e-02		-1.760198e-02	3.093029e-02	3.709928e-02	5.140884e-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):	-1.291796e-02	2.988887e-02	3.239575e-02	4.593150e-02		-3.283419e-02	7.596994e-02	8.234179e-02	1.167462e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-1.883925e-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:		5.992810e-03	-1.771996e-02	-1.779977e-02	2.582136e-02		1.523221e-02	-4.503966e-02	-4.524251e-02	6.563136e-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	-2.555986e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.562238e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.581002e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.469172e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.569707e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.487363e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.551829e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.523166e-02
 
 
-actual energy change          = -3.755520e-05
-expected energy change        = -2.616584e-05
-actual/expected energy change = 1.435276
+actual energy change          = -3.531921e-05
+expected energy change        = -6.258119e-06
+actual/expected energy change = 1.232746
 
 	====== 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:  -3.531921e-05 [a.u.]
+	Max gradient:  1.134203e-03 [a.u.]
+	Rms gradient:  3.943686e-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
+5.626100e-02,	1.082993e-01,	1.843247e-01,	6.097475e-01,	1.032407e+00,	1.198688e+00
+1.256419e+00,	1.360531e+00,	1.400041e+00,	1.451248e+00,	1.484805e+00,	1.604433e+00
+1.652129e+00,	1.782596e+00,	1.847218e+00,	2.191260e+00,	2.260078e+00,	2.648323e+00
+9.413304e+02,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-6.051421e-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
+6.152509e-02,	1.090172e-01,	1.905023e-01,	6.120207e-01,	1.032846e+00,	1.200613e+00
+1.260382e+00,	1.365462e+00,	1.400807e+00,	1.453957e+00,	1.489716e+00,	1.607113e+00
+1.655700e+00,	1.784533e+00,	1.848414e+00,	2.192546e+00,	2.263912e+00,	2.656478e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000043
-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     = -0.000003
+2nd lowest eigenvalue of the augmented Hessian = 0.061526
+3rd lowest eigenvalue of the augmented Hessian = 0.109017
+Calculated RFO step size                       = 0.003988
 Trust radius is 0.300000
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.812671)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.837460)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.839298)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.837684)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.387723e-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	2.076041e-02	1.041607e-01	-8.726251e-02		1.098593e-02	5.511946e-02	-4.617733e-02
+	Atom coordinates:	1	C	2.873335e+00	2.492767e-02	-9.295820e-02		1.520503e+00	1.319115e-02	-4.919136e-02
+	Atom coordinates:	2	H	-7.184160e-01	2.038301e+00	-9.695924e-02		-3.801694e-01	1.078622e+00	-5.130862e-02
+	Atom coordinates:	3	H	-7.504266e-01	-8.387863e-01	-1.758507e+00		-3.971087e-01	-4.438666e-01	-9.305616e-01
+	Atom coordinates:	4	H	-7.634879e-01	-8.423678e-01	1.577653e+00		-4.040204e-01	-4.457618e-01	8.348581e-01
+	Atom coordinates:	5	H	3.662718e+00	9.929386e-01	-1.740733e+00		1.938227e+00	5.254405e-01	-9.211562e-01
+	Atom coordinates:	6	H	3.688287e+00	9.303825e-01	1.579475e+00		1.951757e+00	4.923372e-01	8.358222e-01
+	Atom coordinates:	7	H	3.575598e+00	-1.922007e+00	-1.365992e-01		1.892125e+00	-1.017082e+00	-7.228520e-02
 
 			|   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:	1.447450e+00	6.357864e-02	-9.128384e-02		7.659573e-01	3.364437e-02	-4.830533e-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:	1.447449e+00	6.357892e-02	-9.128350e-02		7.659572e-01	3.364452e-02	-4.830515e-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	-1.288848e+00	-3.507161e+01
+	Energy of MO:	1	occ	-8.694102e-01	-2.365805e+01
+	Energy of MO:	2	occ	-5.575230e-01	-1.517110e+01
+	Energy of MO:	3	occ	-5.570425e-01	-1.515802e+01
+	Energy of MO:	4	occ	-5.075192e-01	-1.381041e+01
+	Energy of MO:	5	occ	-4.362729e-01	-1.187169e+01
+	Energy of MO:	6	occ	-4.359950e-01	-1.186412e+01
+	Energy of MO:	7	unocc	1.365398e-01	3.715466e+00
+	Energy of MO:	8	unocc	1.574154e-01	4.283526e+00
+	Energy of MO:	9	unocc	1.637201e-01	4.455086e+00
+	Energy of MO:	10	unocc	1.640038e-01	4.462807e+00
+	Energy of MO:	11	unocc	1.845885e-01	5.022949e+00
+	Energy of MO:	12	unocc	1.934151e-01	5.263136e+00
+	Energy of MO:	13	unocc	1.935631e-01	5.267162e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230260e+01	-3.347733e+02
+	Electronic energy(SCF):	-1.230262e+01	-3.347741e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.176515e+01	5.922645e+02
+	Core repulsion energy:	2.177502e+01	5.925331e+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):	-5.670580e-03	9.872762e-03	1.430535e-02	1.828305e-02		-1.441318e-02	2.509406e-02	3.636058e-02	4.647089e-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):	-1.203313e-02	2.516323e-02	3.288894e-02	4.312385e-02		-3.058516e-02	6.395857e-02	8.359535e-02	1.096099e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-8.872454e-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:		6.362546e-03	-1.529047e-02	-1.858358e-02	2.489237e-02		1.617198e-02	-3.886450e-02	-4.723477e-02	6.327010e-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	-2.555462e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.561956e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.576370e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.465845e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.572997e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.479189e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.546604e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.533180e-02
 
 
-actual energy change          = -3.005136e-05
-expected energy change        = -2.128780e-05
-actual/expected energy change = 1.411670
+actual energy change          = -2.929314e-06
+expected energy change        = -1.686546e-06
+actual/expected energy change = 1.736871
 
 	====== 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:  -2.929314e-06 [a.u.]
+	Max gradient:  1.167625e-03 [a.u.]
+	Rms gradient:  4.140196e-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
+4.805272e-02,	1.082051e-01,	1.887834e-01,	4.550527e-01,	6.729288e-01,	1.033718e+00
+1.204832e+00,	1.260628e+00,	1.406502e+00,	1.459926e+00,	1.512842e+00,	1.532156e+00
+1.643401e+00,	1.764902e+00,	1.848914e+00,	2.192139e+00,	2.263613e+00,	2.580192e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-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
+4.805351e-02,	1.082272e-01,	1.888312e-01,	4.550708e-01,	6.730837e-01,	1.033719e+00
+1.204868e+00,	1.260660e+00,	1.406527e+00,	1.459985e+00,	1.512850e+00,	1.532202e+00
+1.643452e+00,	1.764910e+00,	1.848915e+00,	2.192184e+00,	2.263625e+00,	2.580367e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000029
-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     = -0.000012
+2nd lowest eigenvalue of the augmented Hessian = 0.048059
+3rd lowest eigenvalue of the augmented Hessian = 0.108227
+Calculated RFO step size                       = 0.011759
 Trust radius is 0.300000
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.587058)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.686319)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.313868)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.966313)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.147421e-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	2.060505e-02	1.031654e-01	-8.714115e-02		1.090372e-02	5.459277e-02	-4.611311e-02
+	Atom coordinates:	1	C	2.873823e+00	2.313880e-02	-9.257869e-02		1.520762e+00	1.224452e-02	-4.899053e-02
+	Atom coordinates:	2	H	-7.131181e-01	2.037278e+00	-9.806785e-02		-3.773659e-01	1.078081e+00	-5.189527e-02
+	Atom coordinates:	3	H	-7.574663e-01	-8.370235e-01	-1.758199e+00		-4.008339e-01	-4.429337e-01	-9.303989e-01
+	Atom coordinates:	4	H	-7.644471e-01	-8.427243e-01	1.576842e+00		-4.045280e-01	-4.459505e-01	8.344291e-01
+	Atom coordinates:	5	H	3.662132e+00	9.948794e-01	-1.740828e+00		1.937917e+00	5.264675e-01	-9.212067e-01
+	Atom coordinates:	6	H	3.685553e+00	9.319279e-01	1.579520e+00		1.950311e+00	4.931550e-01	8.358458e-01
+	Atom coordinates:	7	H	3.581286e+00	-1.923093e+00	-1.354373e-01		1.895135e+00	-1.017657e+00	-7.167034e-02
 
 			|   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:	1.447571e+00	6.255987e-02	-9.110057e-02		7.660217e-01	3.310525e-02	-4.820834e-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:	1.447571e+00	6.256004e-02	-9.110021e-02		7.660216e-01	3.310534e-02	-4.820815e-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	-1.288615e+00	-3.506527e+01
+	Energy of MO:	1	occ	-8.694831e-01	-2.366003e+01
+	Energy of MO:	2	occ	-5.574731e-01	-1.516974e+01
+	Energy of MO:	3	occ	-5.568874e-01	-1.515380e+01
+	Energy of MO:	4	occ	-5.074983e-01	-1.380984e+01
+	Energy of MO:	5	occ	-4.363492e-01	-1.187376e+01
+	Energy of MO:	6	occ	-4.359350e-01	-1.186249e+01
+	Energy of MO:	7	unocc	1.364889e-01	3.714082e+00
+	Energy of MO:	8	unocc	1.574139e-01	4.283485e+00
+	Energy of MO:	9	unocc	1.637198e-01	4.455077e+00
+	Energy of MO:	10	unocc	1.639711e-01	4.461916e+00
+	Energy of MO:	11	unocc	1.845922e-01	5.023050e+00
+	Energy of MO:	12	unocc	1.933555e-01	5.261512e+00
+	Energy of MO:	13	unocc	1.935599e-01	5.267076e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230262e+01	-3.347739e+02
+	Electronic energy(SCF):	-1.230263e+01	-3.347744e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.176373e+01	5.922261e+02
+	Core repulsion energy:	2.177210e+01	5.924538e+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):	-1.521360e-04	3.599139e-03	1.192580e-02	1.245799e-02		-3.866912e-04	9.148101e-03	3.031236e-02	3.166507e-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):	-5.808693e-03	1.297775e-02	3.157290e-02	3.462673e-02		-1.476423e-02	3.298617e-02	8.025031e-02	8.801240e-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:		5.656557e-03	-9.378614e-03	-1.964710e-02	2.249363e-02		1.437754e-02	-2.383806e-02	-4.993795e-02	5.717312e-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	-2.555367e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.560800e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.561930e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.461784e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.576063e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.468982e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.536297e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.556610e-02
 
 
-actual energy change          = -1.954453e-05
-expected energy change        = -1.431776e-05
-actual/expected energy change = 1.365055
+actual energy change          = -8.505901e-06
+expected energy change        = -6.215560e-06
+actual/expected energy change = 1.368485
 
 	====== 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:  -8.505901e-06 [a.u.]
+	Max gradient:  1.098291e-03 [a.u.]
+	Rms gradient:  3.930319e-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
-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
-
-			|   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
-
-			|   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
-
-			| 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
-
-				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230263e+01	-3.347742e+02
-	Note that this electronic energy includes core-repulsions.
-
-				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.176544e+01	5.922724e+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
-
-					|  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
-
-					|  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
-
-				| 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
-
-
-actual energy change          = -1.021362e-05
-expected energy change        = -7.360162e-06
-actual/expected energy change = 1.387689
-
-	====== Optimization Logs ======
-	Energy difference:  -1.021362e-05 [a.u.]
-	Max gradient:  1.471846e-03 [a.u.]
-	Rms gradient:  6.678000e-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
+4.500760e-02,	1.067468e-01,	1.911457e-01,	2.925871e-01,	6.443943e-01,	1.033578e+00
+1.204651e+00,	1.260718e+00,	1.414974e+00,	1.463081e+00,	1.509318e+00,	1.571485e+00
+1.684473e+00,	1.764320e+00,	1.850350e+00,	2.211066e+00,	2.323924e+00,	2.585894e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-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
+4.501435e-02,	1.068481e-01,	1.915177e-01,	2.929720e-01,	6.456257e-01,	1.033582e+00
+1.205118e+00,	1.260918e+00,	1.415318e+00,	1.463358e+00,	1.509379e+00,	1.572074e+00
+1.684701e+00,	1.764473e+00,	1.850443e+00,	2.211447e+00,	2.323996e+00,	2.587322e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000009
-2nd lowest eigenvalue of the augmented Hessian = 0.056806
-3rd lowest eigenvalue of the augmented Hessian = 0.133049
-Calculated RFO step size                       = 0.005789
+2nd lowest eigenvalue of the augmented Hessian = 0.045017
+3rd lowest eigenvalue of the augmented Hessian = 0.106848
+Calculated RFO step size                       = 0.008429
 Trust radius is 0.300000
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.086999)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.278424)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.425649)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.908500)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	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	2.091274e-02	1.025273e-01	-8.757977e-02		1.106655e-02	5.425511e-02	-4.634522e-02
+	Atom coordinates:	1	C	2.874366e+00	2.255819e-02	-9.301770e-02		1.521049e+00	1.193728e-02	-4.922284e-02
+	Atom coordinates:	2	H	-7.081752e-01	2.037009e+00	-9.746002e-02		-3.747502e-01	1.077939e+00	-5.157362e-02
+	Atom coordinates:	3	H	-7.618476e-01	-8.370525e-01	-1.757629e+00		-4.031524e-01	-4.429491e-01	-9.300970e-01
+	Atom coordinates:	4	H	-7.650367e-01	-8.430914e-01	1.575636e+00		-4.048400e-01	-4.461447e-01	8.337907e-01
+	Atom coordinates:	5	H	3.661612e+00	9.963274e-01	-1.741984e+00		1.937642e+00	5.272338e-01	-9.218181e-01
+	Atom coordinates:	6	H	3.682542e+00	9.326090e-01	1.580076e+00		1.948717e+00	4.935154e-01	8.361400e-01
+	Atom coordinates:	7	H	3.583994e+00	-1.923338e+00	-1.339323e-01		1.896568e+00	-1.017787e+00	-7.087393e-02
 
 			|   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:	1.447882e+00	6.211393e-02	-9.142170e-02		7.661864e-01	3.286927e-02	-4.837828e-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:	1.447882e+00	6.211405e-02	-9.142138e-02		7.661864e-01	3.286934e-02	-4.837811e-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
-
-				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-1.230263e+01	-3.347743e+02
-	Note that this electronic energy includes core-repulsions.
-
-				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.176862e+01	5.923589e+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
-
-					|  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
-
-					|  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
-
-				| 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
-
-
-actual energy change          = -6.710283e-06
-expected energy change        = -4.622365e-06
-actual/expected energy change = 1.451699
-
-	====== Optimization Logs ======
-	Energy difference:  -6.710283e-06 [a.u.]
-	Max gradient:  1.220697e-03 [a.u.]
-	Rms gradient:  4.999522e-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
-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
-
-			|   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
-
-			|   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
-
-			| 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	-1.288564e+00	-3.506390e+01
+	Energy of MO:	1	occ	-8.694459e-01	-2.365902e+01
+	Energy of MO:	2	occ	-5.575123e-01	-1.517080e+01
+	Energy of MO:	3	occ	-5.568426e-01	-1.515258e+01
+	Energy of MO:	4	occ	-5.074431e-01	-1.380834e+01
+	Energy of MO:	5	occ	-4.364149e-01	-1.187555e+01
+	Energy of MO:	6	occ	-4.359034e-01	-1.186163e+01
+	Energy of MO:	7	unocc	1.364909e-01	3.714135e+00
+	Energy of MO:	8	unocc	1.573934e-01	4.282927e+00
+	Energy of MO:	9	unocc	1.637256e-01	4.455237e+00
+	Energy of MO:	10	unocc	1.639822e-01	4.462219e+00
+	Energy of MO:	11	unocc	1.845651e-01	5.022313e+00
+	Energy of MO:	12	unocc	1.933154e-01	5.260421e+00
+	Energy of MO:	13	unocc	1.935841e-01	5.267733e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-1.230264e+01	-3.347745e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	2.177300e+01	5.924781e+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
-
-					|  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
-
-					|  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
-
-				| 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
-
-
-actual energy change          = -6.306395e-06
-expected energy change        = -4.309006e-06
-actual/expected energy change = 1.463538
-
-	====== Optimization Logs ======
-	Energy difference:  -6.306395e-06 [a.u.]
-	Max gradient:  9.777014e-04 [a.u.]
-	Rms gradient:  4.504937e-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
+	Core repulsion energy:	2.177145e+01	5.924361e+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
+	Total Dipole moment(SCF):	4.011776e-03	6.456064e-04	8.877658e-03	9.763399e-03		1.019692e-02	1.640968e-03	2.256476e-02	2.481609e-02
 
 					|  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
+	Electronic Dipole moment(SCF):	1.617295e-04	7.436486e-03	2.666124e-02	2.767940e-02		4.110754e-04	1.890167e-02	6.776612e-02	7.035403e-02
 
 					|  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
+	Core Dipole moment:		3.850047e-03	-6.790879e-03	-1.778358e-02	1.942150e-02		9.785845e-03	-1.726070e-02	-4.520137e-02	4.936454e-02
 
 				| 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
+	Mulliken charge:	0	0	C	4.000000e+00	-2.556650e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.560128e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.556257e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.466002e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.569991e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.479201e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.530492e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.565834e-02
 
 
-actual energy change          = -6.032882e-06
-expected energy change        = -4.208176e-06
-actual/expected energy change = 1.433610
+actual energy change          = -6.789761e-06
+expected energy change        = -4.290151e-06
+actual/expected energy change = 1.582639
 
 	====== Optimization Logs ======
-	Energy difference:  -6.032882e-06 [a.u.]
-	Max gradient:  1.024811e-03 [a.u.]
-	Rms gradient:  4.592333e-04 [a.u.]
+	Energy difference:  -6.789761e-06 [a.u.]
+	Max gradient:  7.861872e-04 [a.u.]
+	Rms gradient:  4.184434e-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
+==========  START: BFGS step 18
 
 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
+3.993886e-02,	9.913079e-02,	1.557108e-01,	1.977067e-01,	6.297092e-01,	1.033541e+00
+1.204959e+00,	1.260903e+00,	1.410973e+00,	1.464422e+00,	1.501365e+00,	1.571431e+00
+1.672779e+00,	1.764353e+00,	1.851994e+00,	2.181504e+00,	2.307021e+00,	2.539869e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-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
+3.994433e-02,	9.925230e-02,	1.557915e-01,	1.980212e-01,	6.302416e-01,	1.033550e+00
+1.205304e+00,	1.260999e+00,	1.411207e+00,	1.464445e+00,	1.501369e+00,	1.571788e+00
+1.672885e+00,	1.764604e+00,	1.852094e+00,	2.181733e+00,	2.307031e+00,	2.540399e+00
 1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000004
-2nd lowest eigenvalue of the augmented Hessian = 0.044119
-3rd lowest eigenvalue of the augmented Hessian = 0.078353
-Calculated RFO step size                       = 0.004569
+Lowest eigenvalue of the augmented Hessian     = -0.000015
+2nd lowest eigenvalue of the augmented Hessian = 0.039950
+3rd lowest eigenvalue of the augmented Hessian = 0.099254
+Calculated RFO step size                       = 0.013929
 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
+Taking GDIIS step.
 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
+2nd lowest eigenvalue of the augmented Hessian = 0.039947
+3rd lowest eigenvalue of the augmented Hessian = 0.099252
+Calculated RFO step size                       = 0.008853
 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	2.352073e-02	1.003588e-01	-9.106350e-02		1.244663e-02	5.310759e-02	-4.818873e-02
+	Atom coordinates:	1	C	2.876029e+00	2.370769e-02	-9.705066e-02		1.521929e+00	1.254557e-02	-5.135700e-02
+	Atom coordinates:	2	H	-6.952882e-01	2.039884e+00	-9.132432e-02		-3.679307e-01	1.079460e+00	-4.832675e-02
+	Atom coordinates:	3	H	-7.672393e-01	-8.414888e-01	-1.755199e+00		-4.060056e-01	-4.452967e-01	-9.288115e-01
+	Atom coordinates:	4	H	-7.657328e-01	-8.445425e-01	1.571829e+00		-4.052084e-01	-4.469126e-01	8.317760e-01
+	Atom coordinates:	5	H	3.659773e+00	9.982943e-01	-1.746434e+00		1.936668e+00	5.282746e-01	-9.241729e-01
+	Atom coordinates:	6	H	3.673053e+00	9.325429e-01	1.582411e+00		1.943696e+00	4.934804e-01	8.373756e-01
+	Atom coordinates:	7	H	3.584253e+00	-1.921207e+00	-1.290583e-01		1.896705e+00	-1.016659e+00	-6.829473e-02
 
 			|   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:	1.449445e+00	6.174106e-02	-9.417218e-02		7.670134e-01	3.267196e-02	-4.983377e-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:	1.449445e+00	6.174114e-02	-9.417215e-02		7.670135e-01	3.267200e-02	-4.983375e-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	-1.288989e+00	-3.507547e+01
+	Energy of MO:	1	occ	-8.690418e-01	-2.364802e+01
+	Energy of MO:	2	occ	-5.577865e-01	-1.517827e+01
+	Energy of MO:	3	occ	-5.571201e-01	-1.516013e+01
+	Energy of MO:	4	occ	-5.072817e-01	-1.380395e+01
+	Energy of MO:	5	occ	-4.364419e-01	-1.187628e+01
+	Energy of MO:	6	occ	-4.359414e-01	-1.186266e+01
+	Energy of MO:	7	unocc	1.366513e-01	3.718502e+00
+	Energy of MO:	8	unocc	1.573033e-01	4.280474e+00
+	Energy of MO:	9	unocc	1.637965e-01	4.457164e+00
+	Energy of MO:	10	unocc	1.640462e-01	4.463960e+00
+	Energy of MO:	11	unocc	1.844493e-01	5.019161e+00
+	Energy of MO:	12	unocc	1.933600e-01	5.261635e+00
+	Energy of MO:	13	unocc	1.936267e-01	5.268892e+00
 
 				|   [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
-
-					|   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
-
-					|  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
-
-					|  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
-
-				| 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
-
-
-actual energy change          = -2.875061e-06
-expected energy change        = -1.998989e-06
-actual/expected energy change = 1.438258
-
-	====== Optimization Logs ======
-	Energy difference:  -2.875061e-06 [a.u.]
-	Max gradient:  9.102195e-04 [a.u.]
-	Rms gradient:  3.341291e-04 [a.u.]
-
-
-
-==========  START: BFGS step 25
-
-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
-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
-
-			|   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
-
-			|   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
-
-			| 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
-
-				|   [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
-
-					|   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
-
-					|  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
-
-					|  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
-
-				| 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
-
-
-actual energy change          = -2.159730e-06
-expected energy change        = -1.596192e-06
-actual/expected energy change = 1.353052
-
-	====== Optimization Logs ======
-	Energy difference:  -2.159730e-06 [a.u.]
-	Max gradient:  8.848495e-04 [a.u.]
-	Rms gradient:  3.205382e-04 [a.u.]
-
-
-
-==========  START: BFGS step 26
-
-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
-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
-
-			|   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
-
-			|   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
-
-			| 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
-
-				|   [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:	2.177665e+01	5.925776e+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):	6.628718e-03	1.757731e-03	4.440654e-04	6.872170e-03		1.684852e-02	4.467707e-03	1.128702e-03	1.746732e-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):	6.474741e-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):	1.184752e-02	6.384890e-03	2.266901e-03	1.364805e-02		3.011339e-02	1.622877e-02	5.761888e-03	3.468989e-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:		-5.218798e-03	-4.627159e-03	-1.822835e-03	7.208965e-03		-1.326486e-02	-1.176107e-02	-4.633186e-03	1.832337e-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	-2.564191e-01
+	Mulliken charge:	0	1	C	4.000000e+00	-2.558975e-01
+	Mulliken charge:	0	2	H	1.000000e+00	8.554329e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.507691e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.531272e-02
+	Mulliken charge:	0	5	H	1.000000e+00	8.559770e-02
+	Mulliken charge:	0	6	H	1.000000e+00	8.523342e-02
+	Mulliken charge:	0	7	H	1.000000e+00	8.555260e-02
 
 
-actual energy change          = -1.922560e-07
-expected energy change        = -1.519187e-07
-actual/expected energy change = 1.265519
+actual energy change          = -1.746680e-05
+expected energy change        = -1.925254e-06
+actual/expected energy change = 1.154287
 
 	====== 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:  -1.746680e-05 [a.u.]
+	Max gradient:  4.204918e-04 [a.u.]
+	Rms gradient:  1.911937e-04 [a.u.]
 
 
 		Geometry otimization met convergence criterion(^^b
@@ -2549,14 +1890,14 @@ actual/expected energy change = 1.265519
 
 **********  DONE: Geometry optimization  **********
 	Summary for memory usage:
-		Max Heap: 0.197836[MB].
+		Max Heap: 0.307184[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: 12.62[s].  <<<<<
+     >>>>>  Elapsed time: 2[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 2.59903[s].  <<<<<
      >>>>>  See you.  <<<<<
 
 

--- a/test/ch4_pm3_opt_bfgs.dat
+++ b/test/ch4_pm3_opt_bfgs.dat
@@ -1,6 +1,6 @@
 
 
-     >>>>>  Welcome to the MolDS world at 2012/12/5(Wed.) 1:54:43  <<<<<
+     >>>>>  Welcome to the MolDS world at 2012/12/5(Wed.) 2:14:26  <<<<<
 
 
 **********  START: Parse input  **********
@@ -56,22 +56,22 @@ h | -0.66 | -0.67 | 0.68 | h | -0.69 | 0.70 | -0.71 | h | 0.72 |
 
 **********  START: Geometry optimization  **********
 **********  START: PM3/PDDG-SCF  **********
-SCF iter=0: RMS density=3.999999999999997
+SCF iter=0: RMS density=4.000000000000000
 SCF iter=1: RMS density=1.443193608401312
-SCF iter=2: RMS density=0.804378753116487
-SCF iter=3: RMS density=0.448595669320450
-SCF iter=4: RMS density=0.249793279327450
-SCF iter=5: RMS density=0.138960929276626
-SCF iter=6: RMS density=0.002285750769436
-SCF iter=7: RMS density=0.000681104732446
-SCF iter=8: RMS density=0.000228471017495
+SCF iter=2: RMS density=0.804378753116488
+SCF iter=3: RMS density=0.448595669320447
+SCF iter=4: RMS density=0.249793279327449
+SCF iter=5: RMS density=0.138960929276628
+SCF iter=6: RMS density=0.002285750769432
+SCF iter=7: RMS density=0.000681104732425
+SCF iter=8: RMS density=0.000228471017514
 SCF iter=9: RMS density=0.000045524678950
-SCF iter=10: RMS density=0.000009539390614
+SCF iter=10: RMS density=0.000009539390612
 SCF iter=11: RMS density=0.000001044195142
 SCF iter=12: RMS density=0.000000315868468
-SCF iter=13: RMS density=0.000000065306051
-SCF iter=14: RMS density=0.000000025695805
-SCF iter=15: RMS density=0.000000013427362
+SCF iter=13: RMS density=0.000000065306052
+SCF iter=14: RMS density=0.000000025695806
+SCF iter=15: RMS density=0.000000013427361
 SCF iter=16: RMS density=0.000000007099384
 
 
@@ -105,14 +105,14 @@ SCF iter=16: RMS density=0.000000007099384
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
 	Core Dipole moment:		0.000000e+00	-5.640832e-02	-7.239068e-01	7.261012e-01		0.000000e+00	-1.433757e-01	-1.839988e+00	1.845566e+00
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.671106e-01
-	Mulliken charge:	1	H	1.000000e+00	9.619081e-02
-	Mulliken charge:	2	H	1.000000e+00	1.467997e-01
-	Mulliken charge:	3	H	1.000000e+00	6.297593e-02
-	Mulliken charge:	4	H	1.000000e+00	6.114413e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.671106e-01
+	Mulliken charge:	0	1	H	1.000000e+00	9.619081e-02
+	Mulliken charge:	0	2	H	1.000000e+00	1.467997e-01
+	Mulliken charge:	0	3	H	1.000000e+00	6.297593e-02
+	Mulliken charge:	0	4	H	1.000000e+00	6.114413e-02
 
-	Elapsed time(omp) for the SCF = 0.032612[s].
+	Elapsed time(omp) for the SCF = 0.051093[s].
 **********  DONE: PM3/PDDG-SCF  **********
 
 
@@ -139,6 +139,7 @@ Lowest eigenvalue of the augmented Hessian     = -0.152760
 3rd lowest eigenvalue of the augmented Hessian = 0.184355
 Calculated RFO step size                       = 0.255155
 Trust radius is 0.300000
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	-7.679024e-02	-9.203431e-02	-7.262494e-02		-4.063564e-02	-4.870246e-02	-3.843146e-02
 	Atom coordinates:	1	H	1.276385e+00	1.288205e+00	2.060436e-02		6.754340e-01	6.816886e-01	1.090336e-02
@@ -178,12 +179,12 @@ Trust radius is 0.300000
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
 	Core Dipole moment:		1.910157e-01	1.725270e-01	-5.432523e-01	6.011452e-01		4.855136e-01	4.385200e-01	-1.380810e+00	1.527959e+00
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.849662e-01
-	Mulliken charge:	1	H	1.000000e+00	9.291296e-02
-	Mulliken charge:	2	H	1.000000e+00	1.437498e-01
-	Mulliken charge:	3	H	1.000000e+00	7.390182e-02
-	Mulliken charge:	4	H	1.000000e+00	7.440163e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.849662e-01
+	Mulliken charge:	0	1	H	1.000000e+00	9.291296e-02
+	Mulliken charge:	0	2	H	1.000000e+00	1.437498e-01
+	Mulliken charge:	0	3	H	1.000000e+00	7.390182e-02
+	Mulliken charge:	0	4	H	1.000000e+00	7.440163e-02
 
 
 actual energy change          = -4.592227e-02
@@ -200,7 +201,7 @@ actual/expected energy change = 1.073409
 ==========  START: BFGS step 2
 
 Eigenvalues of the raw Hessian:
-2.827599e-16,	4.029997e-01,	5.808629e-01,	8.677897e-01,	9.006654e-01,	1.180007e+00
+7.304660e-14,	4.029997e-01,	5.808629e-01,	8.677897e-01,	9.006654e-01,	1.180007e+00
 1.374632e+00,	1.624752e+00,	1.853612e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
@@ -220,6 +221,8 @@ Lowest eigenvalue of the augmented Hessian     = -0.031544
 Calculated RFO step size                       = 0.257451
 Trust radius is 0.300000
 GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.813617)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	-7.979519e-02	-1.114653e-01	-1.339841e-01		-4.222579e-02	-5.898490e-02	-7.090132e-02
 	Atom coordinates:	1	H	1.303940e+00	1.300101e+00	4.099936e-02		6.900153e-01	6.879837e-01	2.169593e-02
@@ -259,12 +262,12 @@ GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.813617)
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
 	Core Dipole moment:		1.984905e-01	2.208616e-01	-3.906214e-01	4.906765e-01		5.045127e-01	5.613743e-01	-9.928609e-01	1.247176e+00
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.768072e-01
-	Mulliken charge:	1	H	1.000000e+00	8.688623e-02
-	Mulliken charge:	2	H	1.000000e+00	1.401306e-01
-	Mulliken charge:	3	H	1.000000e+00	7.385089e-02
-	Mulliken charge:	4	H	1.000000e+00	7.593952e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.768072e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.688623e-02
+	Mulliken charge:	0	2	H	1.000000e+00	1.401306e-01
+	Mulliken charge:	0	3	H	1.000000e+00	7.385089e-02
+	Mulliken charge:	0	4	H	1.000000e+00	7.593952e-02
 
 
 actual energy change          = -6.562009e-03
@@ -307,7 +310,11 @@ Lowest eigenvalue of the augmented Hessian     = -0.026790
 3rd lowest eigenvalue of the augmented Hessian = 0.439439
 Calculated RFO step size                       = 0.297194
 Trust radius is 0.300000
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.703699)
+Recalculate GDIIS step without the oldest error vector.
 GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.438635)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	-1.195256e-01	-1.838496e-01	-2.500109e-01		-6.325021e-02	-9.728899e-02	-1.323001e-01
 	Atom coordinates:	1	H	1.392556e+00	1.357010e+00	1.052912e-01		7.369087e-01	7.180986e-01	5.571770e-02
@@ -347,12 +354,12 @@ GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.438635)
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
 	Core Dipole moment:		2.973199e-01	4.009174e-01	-1.020047e-01	5.094496e-01		7.557119e-01	1.019031e+00	-2.592702e-01	1.294892e+00
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.781091e-01
-	Mulliken charge:	1	H	1.000000e+00	6.987298e-02
-	Mulliken charge:	2	H	1.000000e+00	1.236070e-01
-	Mulliken charge:	3	H	1.000000e+00	9.057620e-02
-	Mulliken charge:	4	H	1.000000e+00	9.405295e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.781091e-01
+	Mulliken charge:	0	1	H	1.000000e+00	6.987298e-02
+	Mulliken charge:	0	2	H	1.000000e+00	1.236070e-01
+	Mulliken charge:	0	3	H	1.000000e+00	9.057620e-02
+	Mulliken charge:	0	4	H	1.000000e+00	9.405295e-02
 
 
 actual energy change          = -7.086181e-03
@@ -381,7 +388,13 @@ Lowest eigenvalue of the augmented Hessian     = -0.002769
 3rd lowest eigenvalue of the augmented Hessian = 1.143991
 Calculated RFO step size                       = 0.042883
 Trust radius is 0.300000
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.407899)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.727317)
+Recalculate GDIIS step without the oldest error vector.
 GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.714596)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
 	Atom coordinates:	0	C	-1.096889e-01	-1.628634e-01	-2.280031e-01		-5.804487e-02	-8.618358e-02	-1.206540e-01
 	Atom coordinates:	1	H	1.380789e+00	1.347456e+00	1.082542e-01		7.306822e-01	7.130431e-01	5.728566e-02
@@ -421,12 +434,12 @@ GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.714596)
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
 	Core Dipole moment:		2.728511e-01	3.487143e-01	-1.567492e-01	4.697017e-01		6.935186e-01	8.863435e-01	-3.984168e-01	1.193863e+00
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.770384e-01
-	Mulliken charge:	1	H	1.000000e+00	7.414392e-02
-	Mulliken charge:	2	H	1.000000e+00	1.245356e-01
-	Mulliken charge:	3	H	1.000000e+00	8.758753e-02
-	Mulliken charge:	4	H	1.000000e+00	9.077141e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.770384e-01
+	Mulliken charge:	0	1	H	1.000000e+00	7.414392e-02
+	Mulliken charge:	0	2	H	1.000000e+00	1.245356e-01
+	Mulliken charge:	0	3	H	1.000000e+00	8.758753e-02
+	Mulliken charge:	0	4	H	1.000000e+00	9.077141e-02
 
 
 actual energy change          = -2.422552e-03
@@ -455,3256 +468,2987 @@ Lowest eigenvalue of the augmented Hessian     = -0.008500
 3rd lowest eigenvalue of the augmented Hessian = 0.555489
 Calculated RFO step size                       = 0.137098
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.922691)
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.583564)
+Recalculate GDIIS step without the oldest error vector.
+Taking GDIIS step.
+Lowest eigenvalue of the augmented Hessian     = -0.003425
+2nd lowest eigenvalue of the augmented Hessian = 0.270931
+3rd lowest eigenvalue of the augmented Hessian = 0.551779
+Calculated RFO step size                       = 0.071926
+Trust radius is 0.300000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-7.476147e-02	-9.410928e-02	-1.742495e-01		-3.956207e-02	-4.980048e-02	-9.220885e-02
-	Atom coordinates:	1	H	1.357404e+00	1.322146e+00	1.434669e-01		7.183070e-01	6.996493e-01	7.591941e-02
-	Atom coordinates:	2	H	-1.172460e+00	-1.172371e+00	1.213120e+00		-6.204392e-01	-6.203919e-01	6.419555e-01
-	Atom coordinates:	3	H	-1.291070e+00	1.128287e+00	-1.303915e+00		-6.832046e-01	5.970640e-01	-6.900019e-01
-	Atom coordinates:	4	H	1.180888e+00	-1.297337e+00	-1.333512e+00		6.248988e-01	-6.865209e-01	-7.056642e-01
+	Atom coordinates:	0	C	-7.118720e-02	-8.735563e-02	-1.725750e-01		-3.767064e-02	-4.622661e-02	-9.132276e-02
+	Atom coordinates:	1	H	1.357654e+00	1.320778e+00	1.508390e-01		7.184395e-01	6.989254e-01	7.982058e-02
+	Atom coordinates:	2	H	-1.169049e+00	-1.166940e+00	1.208237e+00		-6.186340e-01	-6.175181e-01	6.393713e-01
+	Atom coordinates:	3	H	-1.289396e+00	1.115568e+00	-1.304839e+00		-6.823187e-01	5.903334e-01	-6.904911e-01
+	Atom coordinates:	4	H	1.171978e+00	-1.295434e+00	-1.336751e+00		6.201839e-01	-6.855141e-01	-7.073780e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-5.127534e-02	-7.166891e-02	-2.109320e-01		-2.713374e-02	-3.792555e-02	-1.116204e-01
+	Center of Mass:	-4.882391e-02	-6.703691e-02	-2.097835e-01		-2.583650e-02	-3.547440e-02	-1.110127e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-5.128169e-02	-7.167499e-02	-2.109220e-01		-2.713710e-02	-3.792877e-02	-1.116151e-01
+	Center of Core:	-4.882997e-02	-6.704241e-02	-2.097735e-01		-2.583971e-02	-3.547731e-02	-1.110073e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.127997e+00	-3.069461e+01
-	Energy of MO:	1	occ	-5.327842e-01	-1.449791e+01
-	Energy of MO:	2	occ	-5.050079e-01	-1.374207e+01
-	Energy of MO:	3	occ	-4.554559e-01	-1.239368e+01
-	Energy of MO:	4	unocc	1.452423e-01	3.952276e+00
-	Energy of MO:	5	unocc	1.583987e-01	4.310282e+00
-	Energy of MO:	6	unocc	1.788808e-01	4.867633e+00
-	Energy of MO:	7	unocc	1.952088e-01	5.311945e+00
+	Energy of MO:	0	occ	-1.129849e+00	-3.074501e+01
+	Energy of MO:	1	occ	-5.328793e-01	-1.450050e+01
+	Energy of MO:	2	occ	-5.048786e-01	-1.373855e+01
+	Energy of MO:	3	occ	-4.573414e-01	-1.244499e+01
+	Energy of MO:	4	unocc	1.458095e-01	3.967709e+00
+	Energy of MO:	5	unocc	1.595322e-01	4.341127e+00
+	Energy of MO:	6	unocc	1.791007e-01	4.873617e+00
+	Energy of MO:	7	unocc	1.955071e-01	5.320062e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.713302e+00	-1.826797e+02
+	Electronic energy(SCF):	-6.713938e+00	-1.826970e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.495440e+00	2.039629e+02
+	Core repulsion energy:	7.508843e+00	2.043276e+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):	-1.251714e-01	-1.537116e-01	1.751822e-01	2.645448e-01		-3.181541e-01	-3.906960e-01	4.452687e-01	6.724058e-01
+	Total Dipole moment(SCF):	-1.181779e-01	-1.499055e-01	1.791856e-01	2.618113e-01		-3.003784e-01	-3.810219e-01	4.554444e-01	6.654581e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-3.111406e-01	-3.314001e-01	4.656434e-01	6.507367e-01		-7.908406e-01	-8.423352e-01	1.183548e+00	1.654008e+00
+	Electronic Dipole moment(SCF):	-2.952561e-01	-3.107943e-01	4.738121e-01	6.389579e-01		-7.504663e-01	-7.899606e-01	1.204310e+00	1.624069e+00
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.859691e-01	1.776885e-01	-2.904613e-01	3.879761e-01		4.726865e-01	4.516392e-01	-7.382790e-01	9.861371e-01
+	Core Dipole moment:		1.770782e-01	1.608888e-01	-2.946265e-01	3.795348e-01		4.500879e-01	4.089386e-01	-7.488660e-01	9.646814e-01
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.697870e-01
-	Mulliken charge:	1	H	1.000000e+00	8.500204e-02
-	Mulliken charge:	2	H	1.000000e+00	1.228151e-01
-	Mulliken charge:	3	H	1.000000e+00	8.026316e-02
-	Mulliken charge:	4	H	1.000000e+00	8.170672e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.682992e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.577932e-02
+	Mulliken charge:	0	2	H	1.000000e+00	1.220510e-01
+	Mulliken charge:	0	3	H	1.000000e+00	7.960670e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.086219e-02
 
 
-actual energy change          = -5.246828e-03
-expected energy change        = -4.250223e-03
-actual/expected energy change = 1.234483
+actual energy change          = -5.882090e-03
+expected energy change        = -1.712564e-03
+actual/expected energy change = 1.517487
 
 	====== Optimization Logs ======
-	Energy difference:  -5.246828e-03 [a.u.]
-	Max gradient:  4.130665e-02 [a.u.]
-	Rms gradient:  1.820797e-02 [a.u.]
+	Energy difference:  -5.882090e-03 [a.u.]
+	Max gradient:  3.434160e-02 [a.u.]
+	Rms gradient:  1.520241e-02 [a.u.]
 
 
 
 ==========  START: BFGS step 6
 
 Eigenvalues of the raw Hessian:
-2.857160e-01,	3.687318e-01,	1.270658e+00,	1.685336e+00,	2.520687e+00,	4.674977e+00
-6.627864e+00,	6.882788e+00,	7.203287e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+2.613989e-01,	3.648114e-01,	1.264614e+00,	1.652135e+00,	2.521366e+00,	4.638031e+00
+6.625498e+00,	6.886723e+00,	7.201978e+00,	9.950539e+02,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-3.264472e-01,	5.644778e-01,	1.925273e+00,	1.893664e+00,	2.639722e+00,	5.514470e+00
-6.964366e+00,	6.929157e+00,	7.757459e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+2.733007e-01,	6.662349e-01,	2.139643e+00,	1.858694e+00,	2.685403e+00,	5.818646e+00
+6.982114e+00,	6.918796e+00,	7.796314e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.002479
-2nd lowest eigenvalue of the augmented Hessian = 0.326868
-3rd lowest eigenvalue of the augmented Hessian = 0.565469
-Calculated RFO step size                       = 0.059623
+Lowest eigenvalue of the augmented Hessian     = -0.002672
+2nd lowest eigenvalue of the augmented Hessian = 0.274126
+3rd lowest eigenvalue of the augmented Hessian = 0.667034
+Calculated RFO step size                       = 0.068668
+Trust radius is 0.300000
+Taking GDIIS step.
+Lowest eigenvalue of the augmented Hessian     = -0.000173
+2nd lowest eigenvalue of the augmented Hessian = 0.273346
+3rd lowest eigenvalue of the augmented Hessian = 0.666235
+Calculated RFO step size                       = 0.014573
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.775371)
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-6.357215e-02	-7.583520e-02	-1.731691e-01		-3.364093e-02	-4.013026e-02	-9.163714e-02
-	Atom coordinates:	1	H	1.362592e+00	1.319503e+00	1.748260e-01		7.210527e-01	6.982510e-01	9.251391e-02
-	Atom coordinates:	2	H	-1.158290e+00	-1.153290e+00	1.198094e+00		-6.129409e-01	-6.102950e-01	6.340040e-01
-	Atom coordinates:	3	H	-1.308299e+00	1.105897e+00	-1.310658e+00		-6.923220e-01	5.852154e-01	-6.935703e-01
-	Atom coordinates:	4	H	1.167569e+00	-1.309658e+00	-1.344182e+00		6.178511e-01	-6.930412e-01	-7.113105e-01
+	Atom coordinates:	0	C	-3.997177e-02	-4.709251e-02	-2.731920e-01		-2.115215e-02	-2.492028e-02	-1.445670e-01
+	Atom coordinates:	1	H	1.451504e+00	1.349991e+00	3.492618e-01		7.681029e-01	7.143846e-01	1.848214e-01
+	Atom coordinates:	2	H	-1.077957e+00	-1.042035e+00	1.115108e+00		-5.704302e-01	-5.514212e-01	5.900896e-01
+	Atom coordinates:	3	H	-1.425413e+00	9.927507e-01	-1.307627e+00		-7.542961e-01	5.253411e-01	-6.919662e-01
+	Atom coordinates:	4	H	1.091838e+00	-1.366998e+00	-1.338640e+00		5.777756e-01	-7.233841e-01	-7.083777e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-4.360111e-02	-5.913559e-02	-2.101910e-01		-2.307271e-02	-3.129321e-02	-1.112283e-01
+	Center of Mass:	-2.741474e-02	-3.942234e-02	-2.787919e-01		-1.450725e-02	-2.086141e-02	-1.475303e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-4.360652e-02	-5.914011e-02	-2.101810e-01		-2.307558e-02	-3.129560e-02	-1.112230e-01
+	Center of Core:	-2.741814e-02	-3.942442e-02	-2.787904e-01		-1.450905e-02	-2.086250e-02	-1.475295e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.129231e+00	-3.072817e+01
-	Energy of MO:	1	occ	-5.320038e-01	-1.447668e+01
-	Energy of MO:	2	occ	-5.040103e-01	-1.371493e+01
-	Energy of MO:	3	occ	-4.600191e-01	-1.251786e+01
-	Energy of MO:	4	unocc	1.465230e-01	3.987126e+00
-	Energy of MO:	5	unocc	1.604079e-01	4.364956e+00
-	Energy of MO:	6	unocc	1.782754e-01	4.851159e+00
-	Energy of MO:	7	unocc	1.955851e-01	5.322184e+00
+	Energy of MO:	0	occ	-1.132217e+00	-3.080945e+01
+	Energy of MO:	1	occ	-5.225993e-01	-1.422076e+01
+	Energy of MO:	2	occ	-5.070296e-01	-1.379709e+01
+	Energy of MO:	3	occ	-4.746238e-01	-1.291527e+01
+	Energy of MO:	4	unocc	1.489641e-01	4.053551e+00
+	Energy of MO:	5	unocc	1.668787e-01	4.541038e+00
+	Energy of MO:	6	unocc	1.848153e-01	5.029120e+00
+	Energy of MO:	7	unocc	1.897979e-01	5.164706e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.715549e+00	-1.827409e+02
+	Electronic energy(SCF):	-6.722188e+00	-1.829215e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.505139e+00	2.042269e+02
+	Core repulsion energy:	7.530005e+00	2.049035e+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):	-1.025868e-01	-1.344676e-01	1.590989e-01	2.322026e-01		-2.607496e-01	-3.417827e-01	4.043891e-01	5.902002e-01
+	Total Dipole moment(SCF):	4.323389e-02	3.662601e-02	4.124163e-02	7.008214e-02		1.098896e-01	9.309405e-02	1.048258e-01	1.781311e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-2.607225e-01	-2.666993e-01	4.522476e-01	5.862018e-01		-6.626905e-01	-6.778823e-01	1.149499e+00	1.489977e+00
+	Electronic Dipole moment(SCF):	-5.619589e-02	-2.410827e-02	8.558350e-02	1.051842e-01		-1.428357e-01	-6.127713e-02	2.175316e-01	2.673517e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.581357e-01	1.322317e-01	-2.931487e-01	3.583689e-01		4.019410e-01	3.360996e-01	-7.451098e-01	9.108832e-01
+	Core Dipole moment:		9.942978e-02	6.073428e-02	-4.434187e-02	1.246641e-01		2.527254e-01	1.543712e-01	-1.127058e-01	3.168646e-01
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.657558e-01
-	Mulliken charge:	1	H	1.000000e+00	8.679051e-02
-	Mulliken charge:	2	H	1.000000e+00	1.191265e-01
-	Mulliken charge:	3	H	1.000000e+00	7.953413e-02
-	Mulliken charge:	4	H	1.000000e+00	8.030469e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.535521e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.802388e-02
+	Mulliken charge:	0	2	H	1.000000e+00	9.274942e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.693516e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.584368e-02
 
 
-actual energy change          = -2.246961e-03
-expected energy change        = -1.239595e-03
-actual/expected energy change = 1.812657
+actual energy change          = -8.250147e-03
+expected energy change        = -8.642248e-05
+actual/expected energy change = 3.550941
 
 	====== Optimization Logs ======
-	Energy difference:  -2.246961e-03 [a.u.]
-	Max gradient:  3.390553e-02 [a.u.]
-	Rms gradient:  1.474439e-02 [a.u.]
+	Energy difference:  -8.250147e-03 [a.u.]
+	Max gradient:  1.178704e-02 [a.u.]
+	Rms gradient:  5.850057e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 7
 
 Eigenvalues of the raw Hessian:
-1.202719e-01,	3.935519e-01,	1.439508e+00,	1.925346e+00,	2.639715e+00,	5.509520e+00
-6.781341e+00,	6.929289e+00,	7.708072e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+1.140958e-01,	3.642995e-01,	1.065672e+00,	2.130548e+00,	2.685248e+00,	5.733697e+00
+6.905855e+00,	6.964159e+00,	7.758609e+00,	6.515744e+02,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-1.209442e-01,	4.451531e-01,	1.486344e+00,	2.046838e+00,	2.686430e+00,	5.677530e+00
-6.806511e+00,	6.970409e+00,	7.717670e+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     = -0.011608
-2nd lowest eigenvalue of the augmented Hessian = 0.131482
-3rd lowest eigenvalue of the augmented Hessian = 0.445370
-Calculated RFO step size                       = 0.283859
-Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.979354)
+1.379992e-01,	3.090288e+00,	2.690289e+00,	3.980242e+00,	3.810754e+00,	1.020514e+01
+9.189482e+00,	9.042044e+00,	8.909131e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+1.000000e+03,	1.000000e+03,	1.000000e+03
+Lowest eigenvalue of the augmented Hessian     = -0.000702
+2nd lowest eigenvalue of the augmented Hessian = 0.138117
+3rd lowest eigenvalue of the augmented Hessian = 2.690131
+Calculated RFO step size                       = 0.031448
+Trust radius is 0.150000
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.743822)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.663067)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.741905)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.794457)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-2.043987e-02	-1.456545e-02	-2.045129e-01		-1.081631e-02	-7.707706e-03	-1.082236e-01
-	Atom coordinates:	1	H	1.407265e+00	1.320213e+00	3.356505e-01		7.446927e-01	6.986267e-01	1.776186e-01
-	Atom coordinates:	2	H	-1.086965e+00	-1.060740e+00	1.131026e+00		-5.751973e-01	-5.613193e-01	5.985131e-01
-	Atom coordinates:	3	H	-1.401185e+00	1.005728e+00	-1.339188e+00		-7.414750e-01	5.322081e-01	-7.086679e-01
-	Atom coordinates:	4	H	1.101325e+00	-1.364019e+00	-1.378064e+00		5.827959e-01	-7.218078e-01	-7.292402e-01
+	Atom coordinates:	0	C	-3.006970e-02	-3.427118e-02	-2.722628e-01		-1.591220e-02	-1.813553e-02	-1.440753e-01
+	Atom coordinates:	1	H	1.450933e+00	1.346740e+00	3.633853e-01		7.678008e-01	7.126641e-01	1.922952e-01
+	Atom coordinates:	2	H	-1.071455e+00	-1.033044e+00	1.109139e+00		-5.669895e-01	-5.466631e-01	5.869310e-01
+	Atom coordinates:	3	H	-1.433319e+00	9.807665e-01	-1.310930e+00		-7.584795e-01	5.189993e-01	-6.937145e-01
+	Atom coordinates:	4	H	1.083910e+00	-1.373575e+00	-1.344420e+00		5.735804e-01	-7.268648e-01	-7.114364e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.401873e-02	-1.711359e-02	-2.316882e-01		-7.418394e-03	-9.056119e-03	-1.226041e-01
+	Center of Mass:	-2.062337e-02	-3.062880e-02	-2.781547e-01		-1.091342e-02	-1.620807e-02	-1.471931e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.402047e-02	-1.711290e-02	-2.316809e-01		-7.419314e-03	-9.055754e-03	-1.226002e-01
+	Center of Core:	-2.062593e-02	-3.062979e-02	-2.781531e-01		-1.091477e-02	-1.620859e-02	-1.471923e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.131522e+00	-3.079052e+01
-	Energy of MO:	1	occ	-5.255733e-01	-1.430169e+01
-	Energy of MO:	2	occ	-5.010386e-01	-1.363406e+01
-	Energy of MO:	3	occ	-4.770875e-01	-1.298232e+01
-	Energy of MO:	4	unocc	1.499477e-01	4.080317e+00
-	Energy of MO:	5	unocc	1.677627e-01	4.565092e+00
-	Energy of MO:	6	unocc	1.778944e-01	4.840793e+00
-	Energy of MO:	7	unocc	1.937130e-01	5.271241e+00
+	Energy of MO:	0	occ	-1.132761e+00	-3.082425e+01
+	Energy of MO:	1	occ	-5.223043e-01	-1.421274e+01
+	Energy of MO:	2	occ	-5.058453e-01	-1.376486e+01
+	Energy of MO:	3	occ	-4.767545e-01	-1.297325e+01
+	Energy of MO:	4	unocc	1.494681e-01	4.067267e+00
+	Energy of MO:	5	unocc	1.682037e-01	4.577092e+00
+	Energy of MO:	6	unocc	1.841156e-01	5.010082e+00
+	Energy of MO:	7	unocc	1.895725e-01	5.158572e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.722700e+00	-1.829354e+02
+	Electronic energy(SCF):	-6.722810e+00	-1.829384e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.524402e+00	2.047510e+02
+	Core repulsion energy:	7.533835e+00	2.050077e+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):	4.295033e-03	-1.406691e-02	6.010494e-02	6.187834e-02		1.091689e-02	-3.575451e-02	1.527715e-01	1.572791e-01
+	Total Dipole moment(SCF):	5.215774e-02	4.509277e-02	3.405585e-02	7.689986e-02		1.325718e-01	1.146144e-01	8.656135e-02	1.954600e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-4.654914e-02	6.109856e-03	2.752859e-01	2.792606e-01		-1.183161e-01	1.552971e-02	6.997072e-01	7.098098e-01
+	Electronic Dipole moment(SCF):	-2.264063e-02	1.625154e-02	8.070886e-02	8.538519e-02		-5.754674e-02	4.130731e-02	2.051415e-01	2.170276e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		5.084417e-02	-2.017676e-02	-2.151810e-01	2.220250e-01		1.292330e-01	-5.128422e-02	-5.469356e-01	5.643313e-01
+	Core Dipole moment:		7.479837e-02	2.884123e-02	-4.665301e-02	9.275298e-02		1.901185e-01	7.330710e-02	-1.185802e-01	2.357546e-01
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.533778e-01
-	Mulliken charge:	1	H	1.000000e+00	9.338312e-02
-	Mulliken charge:	2	H	1.000000e+00	9.920118e-02
-	Mulliken charge:	3	H	1.000000e+00	8.168321e-02
-	Mulliken charge:	4	H	1.000000e+00	7.911030e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.529621e-01
+	Mulliken charge:	0	1	H	1.000000e+00	9.005918e-02
+	Mulliken charge:	0	2	H	1.000000e+00	9.090856e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.679485e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.519950e-02
 
 
-actual energy change          = -7.150317e-03
-expected energy change        = -5.804190e-03
-actual/expected energy change = 1.231923
+actual energy change          = -6.217961e-04
+expected energy change        = -3.509134e-04
+actual/expected energy change = 1.771936
 
 	====== Optimization Logs ======
-	Energy difference:  -7.150317e-03 [a.u.]
-	Max gradient:  3.275470e-02 [a.u.]
-	Rms gradient:  1.468663e-02 [a.u.]
+	Energy difference:  -6.217961e-04 [a.u.]
+	Max gradient:  3.440661e-02 [a.u.]
+	Rms gradient:  1.477310e-02 [a.u.]
 
 
 
 ==========  START: BFGS step 8
 
 Eigenvalues of the raw Hessian:
-1.089061e-01,	4.422327e-01,	1.392289e+00,	2.047788e+00,	2.686966e+00,	5.676489e+00
-6.775420e+00,	6.984811e+00,	7.712862e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+1.270798e-01,	9.647403e-01,	2.927170e+00,	3.810225e+00,	3.957543e+00,	6.653642e+00
+8.965276e+00,	9.185060e+00,	1.016293e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-1.113059e-01,	1.659710e+00,	2.417341e+00,	4.347164e+00,	3.754529e+00,	9.001759e+00
-7.571664e+00,	8.436190e+00,	7.955305e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+1.283654e-01,	9.995903e-01,	2.930835e+00,	3.815614e+00,	3.993812e+00,	6.662760e+00
+8.972526e+00,	9.195676e+00,	1.020293e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.001615
-2nd lowest eigenvalue of the augmented Hessian = 0.112209
-3rd lowest eigenvalue of the augmented Hessian = 1.659697
-Calculated RFO step size                       = 0.090802
+Lowest eigenvalue of the augmented Hessian     = -0.002427
+2nd lowest eigenvalue of the augmented Hessian = 0.129095
+3rd lowest eigenvalue of the augmented Hessian = 1.001114
+Calculated RFO step size                       = 0.084472
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.981989)
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.193445)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.620291)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.108135)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.959005)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-6.734355e-03	-7.484040e-04	-2.240958e-01		-3.563667e-03	-3.960383e-04	-1.185864e-01
-	Atom coordinates:	1	H	1.423570e+00	1.322145e+00	3.889182e-01		7.533208e-01	6.996489e-01	2.058066e-01
-	Atom coordinates:	2	H	-1.064226e+00	-1.032828e+00	1.113936e+00		-5.631644e-01	-5.465490e-01	5.894696e-01
-	Atom coordinates:	3	H	-1.426471e+00	9.716729e-01	-1.348953e+00		-7.548559e-01	5.141871e-01	-7.138350e-01
-	Atom coordinates:	4	H	1.073862e+00	-1.373625e+00	-1.384895e+00		5.682632e-01	-7.268910e-01	-7.328549e-01
+	Atom coordinates:	0	C	5.289474e-03	6.573046e-03	-2.634902e-01		2.799069e-03	3.478306e-03	-1.394330e-01
+	Atom coordinates:	1	H	1.437843e+00	1.331953e+00	3.939732e-01		7.608739e-01	7.048392e-01	2.084816e-01
+	Atom coordinates:	2	H	-1.057591e+00	-1.014683e+00	1.101850e+00		-5.596530e-01	-5.369469e-01	5.830741e-01
+	Atom coordinates:	3	H	-1.449676e+00	9.535703e-01	-1.323587e+00		-7.671355e-01	5.046077e-01	-7.004123e-01
+	Atom coordinates:	4	H	1.064134e+00	-1.390797e+00	-1.363835e+00		5.631155e-01	-7.359783e-01	-7.217104e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-4.618774e-03	-7.637130e-03	-2.451192e-01		-2.444150e-03	-4.041395e-03	-1.297115e-01
+	Center of Mass:	3.627798e-03	-2.615695e-03	-2.721379e-01		1.919748e-03	-1.384166e-03	-1.440092e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-4.619347e-03	-7.635264e-03	-2.451135e-01		-2.444453e-03	-4.040408e-03	-1.297085e-01
+	Center of Core:	3.628248e-03	-2.613207e-03	-2.721356e-01		1.919986e-03	-1.382850e-03	-1.440079e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.132379e+00	-3.081384e+01
-	Energy of MO:	1	occ	-5.231230e-01	-1.423502e+01
-	Energy of MO:	2	occ	-4.999656e-01	-1.360487e+01
-	Energy of MO:	3	occ	-4.819720e-01	-1.311523e+01
-	Energy of MO:	4	unocc	1.503947e-01	4.092480e+00
-	Energy of MO:	5	unocc	1.703645e-01	4.635892e+00
-	Energy of MO:	6	unocc	1.782691e-01	4.850989e+00
-	Energy of MO:	7	unocc	1.921235e-01	5.227989e+00
+	Energy of MO:	0	occ	-1.133788e+00	-3.085219e+01
+	Energy of MO:	1	occ	-5.223251e-01	-1.421330e+01
+	Energy of MO:	2	occ	-5.024820e-01	-1.367334e+01
+	Energy of MO:	3	occ	-4.812774e-01	-1.309633e+01
+	Energy of MO:	4	unocc	1.506312e-01	4.098916e+00
+	Energy of MO:	5	unocc	1.712043e-01	4.658743e+00
+	Energy of MO:	6	unocc	1.810133e-01	4.925661e+00
+	Energy of MO:	7	unocc	1.899815e-01	5.169701e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.723854e+00	-1.829669e+02
+	Electronic energy(SCF):	-6.724189e+00	-1.829760e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.530558e+00	2.049186e+02
+	Core repulsion energy:	7.540917e+00	2.052004e+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):	3.574435e-02	3.052205e-02	3.442288e-02	5.825967e-02		9.085309e-02	7.757933e-02	8.749426e-02	1.480813e-01
+	Total Dipole moment(SCF):	5.961830e-02	5.263927e-02	1.602746e-02	8.113023e-02		1.515346e-01	1.337957e-01	4.073774e-02	2.062125e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	1.899264e-02	8.506872e-02	2.008913e-01	2.189857e-01		4.827449e-02	2.162232e-01	5.106149e-01	5.566062e-01
+	Electronic Dipole moment(SCF):	7.277587e-02	1.253980e-01	8.450254e-02	1.678144e-01		1.849778e-01	3.187301e-01	2.147841e-01	4.265418e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.675171e-02	-5.454667e-02	-1.664684e-01	1.759764e-01		4.257860e-02	-1.386438e-01	-4.231206e-01	4.472875e-01
+	Core Dipole moment:		-1.315757e-02	-7.275877e-02	-6.847508e-02	1.007760e-01		-3.344320e-02	-1.849344e-01	-1.740463e-01	2.561470e-01
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.514034e-01
-	Mulliken charge:	1	H	1.000000e+00	9.552864e-02
-	Mulliken charge:	2	H	1.000000e+00	9.269109e-02
-	Mulliken charge:	3	H	1.000000e+00	8.335163e-02
-	Mulliken charge:	4	H	1.000000e+00	7.983201e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.520222e-01
+	Mulliken charge:	0	1	H	1.000000e+00	9.599570e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.677557e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.608238e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.316860e-02
 
 
-actual energy change          = -1.154746e-03
-expected energy change        = -8.077173e-04
-actual/expected energy change = 1.429641
+actual energy change          = -1.379738e-03
+expected energy change        = -1.213608e-03
+actual/expected energy change = 1.136889
 
 	====== Optimization Logs ======
-	Energy difference:  -1.154746e-03 [a.u.]
-	Max gradient:  3.909337e-02 [a.u.]
-	Rms gradient:  1.362323e-02 [a.u.]
+	Energy difference:  -1.379738e-03 [a.u.]
+	Max gradient:  3.151596e-02 [a.u.]
+	Rms gradient:  1.353116e-02 [a.u.]
 
 
 
 ==========  START: BFGS step 9
 
 Eigenvalues of the raw Hessian:
-1.069490e-01,	1.557636e+00,	1.694635e+00,	3.752383e+00,	4.344478e+00,	6.983753e+00
-7.866226e+00,	8.404394e+00,	9.001541e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+1.481755e-01,	8.088900e-01,	2.944323e+00,	3.819588e+00,	4.019247e+00,	6.266085e+00
+8.973570e+00,	9.203624e+00,	1.019985e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-1.076877e-01,	1.752429e+00,	1.721570e+00,	3.853398e+00,	4.505979e+00,	7.143576e+00
-7.879296e+00,	8.611189e+00,	9.317537e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+2.073868e-01,	1.042700e+00,	2.963004e+00,	3.830728e+00,	4.234171e+00,	6.391053e+00
+9.102994e+00,	9.263564e+00,	1.047265e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.001143
-2nd lowest eigenvalue of the augmented Hessian = 0.108054
-3rd lowest eigenvalue of the augmented Hessian = 1.721696
-Calculated RFO step size                       = 0.061125
+Lowest eigenvalue of the augmented Hessian     = -0.000281
+2nd lowest eigenvalue of the augmented Hessian = 0.207391
+3rd lowest eigenvalue of the augmented Hessian = 1.042796
+Calculated RFO step size                       = 0.012183
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.961816)
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.308940)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.428464)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step is too large. (gdiis:1.425969e-01, reference:1.218312e-02)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.019678)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.521112e-03	2.649215e-03	-2.470185e-01		1.334115e-03	1.401904e-03	-1.307166e-01
-	Atom coordinates:	1	H	1.435149e+00	1.325005e+00	4.248098e-01		7.594480e-01	7.011625e-01	2.247997e-01
-	Atom coordinates:	2	H	-1.050072e+00	-1.017256e+00	1.108568e+00		-5.556743e-01	-5.383087e-01	5.866288e-01
-	Atom coordinates:	3	H	-1.438816e+00	9.493732e-01	-1.355915e+00		-7.613885e-01	5.023866e-01	-7.175192e-01
-	Atom coordinates:	4	H	1.051218e+00	-1.373155e+00	-1.385533e+00		5.562807e-01	-7.266423e-01	-7.331927e-01
+	Atom coordinates:	0	C	9.356001e-03	7.739227e-03	-2.626057e-01		4.950983e-03	4.095422e-03	-1.389649e-01
+	Atom coordinates:	1	H	1.432168e+00	1.329354e+00	3.910710e-01		7.578708e-01	7.034638e-01	2.069459e-01
+	Atom coordinates:	2	H	-1.058959e+00	-1.017665e+00	1.108174e+00		-5.603768e-01	-5.385252e-01	5.864203e-01
+	Atom coordinates:	3	H	-1.446263e+00	9.561180e-01	-1.326253e+00		-7.653295e-01	5.059559e-01	-7.018230e-01
+	Atom coordinates:	4	H	1.063698e+00	-1.388930e+00	-1.365475e+00		5.628845e-01	-7.349899e-01	-7.225783e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.729111e-03	-5.306864e-03	-2.608408e-01		9.150060e-04	-2.808271e-03	-1.380310e-01
+	Center of Mass:	6.416836e-03	-1.815867e-03	-2.715313e-01		3.395643e-03	-9.609156e-04	-1.436882e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.729325e-03	-5.304710e-03	-2.608370e-01		9.151195e-04	-2.807131e-03	-1.380290e-01
+	Center of Core:	6.417632e-03	-1.813280e-03	-2.715289e-01		3.396065e-03	-9.595464e-04	-1.436869e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133176e+00	-3.083552e+01
-	Energy of MO:	1	occ	-5.207190e-01	-1.416960e+01
-	Energy of MO:	2	occ	-4.998176e-01	-1.360084e+01
-	Energy of MO:	3	occ	-4.853980e-01	-1.320846e+01
-	Energy of MO:	4	unocc	1.505454e-01	4.096582e+00
-	Energy of MO:	5	unocc	1.727945e-01	4.702017e+00
-	Energy of MO:	6	unocc	1.792114e-01	4.876630e+00
-	Energy of MO:	7	unocc	1.899665e-01	5.169292e+00
+	Energy of MO:	0	occ	-1.133766e+00	-3.085160e+01
+	Energy of MO:	1	occ	-5.221710e-01	-1.420911e+01
+	Energy of MO:	2	occ	-5.025168e-01	-1.367429e+01
+	Energy of MO:	3	occ	-4.814959e-01	-1.310227e+01
+	Energy of MO:	4	unocc	1.507606e-01	4.102437e+00
+	Energy of MO:	5	unocc	1.713905e-01	4.663811e+00
+	Energy of MO:	6	unocc	1.807842e-01	4.919428e+00
+	Energy of MO:	7	unocc	1.899738e-01	5.169491e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.724662e+00	-1.829888e+02
+	Electronic energy(SCF):	-6.724434e+00	-1.829826e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.536035e+00	2.050676e+02
+	Core repulsion energy:	7.540819e+00	2.051978e+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):	5.263814e-02	6.230220e-02	2.484206e-02	8.526116e-02		1.337928e-01	1.583564e-01	6.314222e-02	2.167123e-01
+	Total Dipole moment(SCF):	5.094212e-02	4.543294e-02	1.913142e-02	7.088909e-02		1.294820e-01	1.154790e-01	4.862722e-02	1.801821e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	5.890941e-02	1.253004e-01	1.342904e-01	1.928845e-01		1.497328e-01	3.184820e-01	3.413322e-01	4.902636e-01
+	Electronic Dipole moment(SCF):	7.421518e-02	1.210926e-01	8.980670e-02	1.680373e-01		1.886362e-01	3.077867e-01	2.282659e-01	4.271084e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-6.271266e-03	-6.299825e-02	-1.094483e-01	1.264399e-01		-1.593997e-02	-1.601256e-01	-2.781900e-01	3.213782e-01
+	Core Dipole moment:		-2.327305e-02	-7.565965e-02	-7.067528e-02	1.061179e-01		-5.915421e-02	-1.923077e-01	-1.796387e-01	2.697249e-01
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.504863e-01
-	Mulliken charge:	1	H	1.000000e+00	9.626218e-02
-	Mulliken charge:	2	H	1.000000e+00	8.822170e-02
-	Mulliken charge:	3	H	1.000000e+00	8.485401e-02
-	Mulliken charge:	4	H	1.000000e+00	8.114844e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.519326e-01
+	Mulliken charge:	0	1	H	1.000000e+00	9.590812e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.710249e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.578308e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.313887e-02
 
 
-actual energy change          = -8.078992e-04
-expected energy change        = -5.713597e-04
-actual/expected energy change = 1.413994
+actual energy change          = -2.445361e-04
+expected energy change        = -1.403640e-04
+actual/expected energy change = 1.742157
 
 	====== Optimization Logs ======
-	Energy difference:  -8.078992e-04 [a.u.]
-	Max gradient:  3.411215e-02 [a.u.]
-	Rms gradient:  1.242661e-02 [a.u.]
+	Energy difference:  -2.445361e-04 [a.u.]
+	Max gradient:  1.986341e-02 [a.u.]
+	Rms gradient:  8.724443e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 10
 
 Eigenvalues of the raw Hessian:
-1.272117e-01,	9.751398e-01,	1.753007e+00,	3.853743e+00,	4.511248e+00,	6.324334e+00
-7.864628e+00,	8.578864e+00,	9.323620e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+1.859723e-01,	5.811635e-01,	2.307205e+00,	3.684320e+00,	4.016277e+00,	4.651325e+00
+9.100626e+00,	9.259595e+00,	1.046545e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-1.298292e-01,	9.962587e-01,	1.813004e+00,	3.884933e+00,	4.542355e+00,	6.461608e+00
-7.889373e+00,	8.707940e+00,	9.433820e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+1.902589e-01,	5.835569e-01,	2.308586e+00,	3.688931e+00,	4.017021e+00,	4.652647e+00
+9.103984e+00,	9.261412e+00,	1.046692e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000727
-2nd lowest eigenvalue of the augmented Hessian = 0.129873
-3rd lowest eigenvalue of the augmented Hessian = 0.996803
-Calculated RFO step size                       = 0.030092
+Lowest eigenvalue of the augmented Hessian     = -0.000898
+2nd lowest eigenvalue of the augmented Hessian = 0.190406
+3rd lowest eigenvalue of the augmented Hessian = 0.584128
+Calculated RFO step size                       = 0.042564
+Trust radius is 0.300000
+Taking GDIIS step.
+Lowest eigenvalue of the augmented Hessian     = -0.000253
+2nd lowest eigenvalue of the augmented Hessian = 0.190272
+3rd lowest eigenvalue of the augmented Hessian = 0.583743
+Calculated RFO step size                       = 0.020100
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.776365)
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	6.552557e-03	-1.898465e-03	-2.655581e-01		3.467464e-03	-1.004624e-03	-1.405273e-01
-	Atom coordinates:	1	H	1.438319e+00	1.327041e+00	4.372615e-01		7.611255e-01	7.022398e-01	2.313888e-01
-	Atom coordinates:	2	H	-1.046318e+00	-1.015684e+00	1.114830e+00		-5.536878e-01	-5.374768e-01	5.899426e-01
-	Atom coordinates:	3	H	-1.437025e+00	9.424061e-01	-1.359401e+00		-7.604407e-01	4.986998e-01	-7.193639e-01
-	Atom coordinates:	4	H	1.038472e+00	-1.365248e+00	-1.382222e+00		5.495356e-01	-7.224582e-01	-7.314403e-01
+	Atom coordinates:	0	C	1.936138e-02	-3.439754e-03	-2.768562e-01		1.024560e-02	-1.820240e-03	-1.465060e-01
+	Atom coordinates:	1	H	1.415092e+00	1.324538e+00	3.885409e-01		7.488345e-01	7.009155e-01	2.056070e-01
+	Atom coordinates:	2	H	-1.059240e+00	-1.026622e+00	1.141992e+00		-5.605258e-01	-5.432649e-01	6.043161e-01
+	Atom coordinates:	3	H	-1.431555e+00	9.669481e-01	-1.340126e+00		-7.575461e-01	5.116869e-01	-7.091641e-01
+	Atom coordinates:	4	H	1.056341e+00	-1.374808e+00	-1.368640e+00		5.589918e-01	-7.275172e-01	-7.242530e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	4.494087e-03	-8.425901e-03	-2.735562e-01		2.378168e-03	-4.458795e-03	-1.447597e-01
+	Center of Mass:	1.327905e-02	-9.482999e-03	-2.813050e-01		7.026969e-03	-5.018187e-03	-1.488602e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	4.494644e-03	-8.424134e-03	-2.735540e-01		2.378463e-03	-4.457860e-03	-1.447586e-01
+	Center of Core:	1.328069e-02	-9.481362e-03	-2.813038e-01		7.027841e-03	-5.017321e-03	-1.488596e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133892e+00	-3.085501e+01
-	Energy of MO:	1	occ	-5.190158e-01	-1.412325e+01
-	Energy of MO:	2	occ	-5.005778e-01	-1.362152e+01
-	Energy of MO:	3	occ	-4.870555e-01	-1.325356e+01
-	Energy of MO:	4	unocc	1.506301e-01	4.098886e+00
-	Energy of MO:	5	unocc	1.742623e-01	4.741958e+00
-	Energy of MO:	6	unocc	1.804417e-01	4.910108e+00
-	Energy of MO:	7	unocc	1.882173e-01	5.121695e+00
+	Energy of MO:	0	occ	-1.133505e+00	-3.084450e+01
+	Energy of MO:	1	occ	-5.194054e-01	-1.413385e+01
+	Energy of MO:	2	occ	-5.037629e-01	-1.370820e+01
+	Energy of MO:	3	occ	-4.833259e-01	-1.315207e+01
+	Energy of MO:	4	unocc	1.509147e-01	4.106630e+00
+	Energy of MO:	5	unocc	1.723068e-01	4.688744e+00
+	Energy of MO:	6	unocc	1.819081e-01	4.950011e+00
+	Energy of MO:	7	unocc	1.881467e-01	5.119773e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.725151e+00	-1.830021e+02
+	Electronic energy(SCF):	-6.725319e+00	-1.830067e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.541094e+00	2.052052e+02
+	Core repulsion energy:	7.538968e+00	2.051474e+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):	5.198844e-02	7.286690e-02	3.037360e-02	9.452481e-02		1.321415e-01	1.852092e-01	7.720201e-02	2.402581e-01
+	Total Dipole moment(SCF):	1.734377e-02	2.630496e-02	3.280351e-02	4.548436e-02		4.408346e-02	6.686055e-02	8.337822e-02	1.156097e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	6.828792e-02	1.245528e-01	9.370476e-02	1.701682e-01		1.735706e-01	3.165817e-01	2.381738e-01	4.325245e-01
+	Electronic Dipole moment(SCF):	6.550519e-02	7.415689e-02	6.803057e-02	1.200764e-01		1.664976e-01	1.884881e-01	1.729165e-01	3.052037e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-1.629948e-02	-5.168589e-02	-6.333116e-02	8.335431e-02		-4.142916e-02	-1.313725e-01	-1.609718e-01	2.118656e-01
+	Core Dipole moment:		-4.816142e-02	-4.785193e-02	-3.522706e-02	7.648710e-02		-1.224142e-01	-1.216275e-01	-8.953828e-02	1.944109e-01
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.499543e-01
-	Mulliken charge:	1	H	1.000000e+00	9.549941e-02
-	Mulliken charge:	2	H	1.000000e+00	8.650869e-02
-	Mulliken charge:	3	H	1.000000e+00	8.560738e-02
-	Mulliken charge:	4	H	1.000000e+00	8.233882e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.509231e-01
+	Mulliken charge:	0	1	H	1.000000e+00	9.329796e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.742073e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.547739e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.472700e-02
 
 
-actual energy change          = -4.889211e-04
-expected energy change        = -3.636361e-04
-actual/expected energy change = 1.344534
+actual energy change          = -8.852044e-04
+expected energy change        = -1.266479e-04
+actual/expected energy change = 1.683027
 
 	====== Optimization Logs ======
-	Energy difference:  -4.889211e-04 [a.u.]
-	Max gradient:  2.246185e-02 [a.u.]
-	Rms gradient:  9.825079e-03 [a.u.]
+	Energy difference:  -8.852044e-04 [a.u.]
+	Max gradient:  8.143641e-03 [a.u.]
+	Rms gradient:  4.832471e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 11
 
 Eigenvalues of the raw Hessian:
-1.452523e-01,	6.757592e-01,	1.860710e+00,	3.883888e+00,	4.578681e+00,	5.456016e+00
-7.899297e+00,	8.676982e+00,	9.435888e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+2.163377e-01,	3.885517e-01,	1.168563e+00,	3.217397e+00,	3.919162e+00,	4.895992e+00
+9.111128e+00,	9.260693e+00,	1.046627e+01,	5.027913e+02,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-1.469708e-01,	6.763829e-01,	1.872311e+00,	3.884745e+00,	4.587006e+00,	5.501067e+00
-7.935183e+00,	8.713047e+00,	9.440306e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+2.346288e-01,	1.119288e+00,	1.745976e+00,	3.385922e+00,	3.943362e+00,	4.928421e+00
+9.175272e+00,	9.305203e+00,	1.050180e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000347
-2nd lowest eigenvalue of the augmented Hessian = 0.146985
-3rd lowest eigenvalue of the augmented Hessian = 0.676586
-Calculated RFO step size                       = 0.020582
+Lowest eigenvalue of the augmented Hessian     = -0.000156
+2nd lowest eigenvalue of the augmented Hessian = 0.234637
+3rd lowest eigenvalue of the augmented Hessian = 1.119364
+Calculated RFO step size                       = 0.011326
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.411088)
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.040787)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.007514)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.006610)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.414125)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	7.298364e-03	-6.874805e-03	-2.732859e-01		3.862128e-03	-3.637990e-03	-1.446167e-01
-	Atom coordinates:	1	H	1.434107e+00	1.326826e+00	4.334128e-01		7.588968e-01	7.021261e-01	2.293522e-01
-	Atom coordinates:	2	H	-1.048670e+00	-1.021380e+00	1.125405e+00		-5.549325e-01	-5.404910e-01	5.955389e-01
-	Atom coordinates:	3	H	-1.428439e+00	9.457410e-01	-1.360655e+00		-7.558975e-01	5.004646e-01	-7.200275e-01
-	Atom coordinates:	4	H	1.035704e+00	-1.357696e+00	-1.379967e+00		5.480710e-01	-7.184618e-01	-7.302469e-01
+	Atom coordinates:	0	C	2.061963e-02	-4.256732e-03	-2.802745e-01		1.091144e-02	-2.252565e-03	-1.483149e-01
+	Atom coordinates:	1	H	1.413626e+00	1.324033e+00	3.950197e-01		7.480588e-01	7.006483e-01	2.090354e-01
+	Atom coordinates:	2	H	-1.055666e+00	-1.023822e+00	1.145528e+00		-5.586345e-01	-5.417834e-01	6.061872e-01
+	Atom coordinates:	3	H	-1.431525e+00	9.652044e-01	-1.343897e+00		-7.575306e-01	5.107641e-01	-7.111599e-01
+	Atom coordinates:	4	H	1.052946e+00	-1.374542e+00	-1.371465e+00		5.571949e-01	-7.273764e-01	-7.257479e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	5.005601e-03	-1.183894e-02	-2.788564e-01		2.648850e-03	-6.264895e-03	-1.475644e-01
+	Center of Mass:	1.414202e-02	-1.004332e-02	-2.836495e-01		7.483637e-03	-5.314698e-03	-1.501009e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	5.006222e-03	-1.183759e-02	-2.788549e-01		2.649178e-03	-6.264184e-03	-1.475636e-01
+	Center of Core:	1.414378e-02	-1.004176e-02	-2.836486e-01		7.484565e-03	-5.313869e-03	-1.501004e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.134309e+00	-3.086637e+01
-	Energy of MO:	1	occ	-5.182542e-01	-1.410253e+01
-	Energy of MO:	2	occ	-5.014218e-01	-1.364449e+01
-	Energy of MO:	3	occ	-4.874430e-01	-1.326410e+01
-	Energy of MO:	4	unocc	1.507737e-01	4.102795e+00
-	Energy of MO:	5	unocc	1.746860e-01	4.753487e+00
-	Energy of MO:	6	unocc	1.810814e-01	4.927516e+00
-	Energy of MO:	7	unocc	1.875918e-01	5.104674e+00
+	Energy of MO:	0	occ	-1.133444e+00	-3.084282e+01
+	Energy of MO:	1	occ	-5.187748e-01	-1.411669e+01
+	Energy of MO:	2	occ	-5.036462e-01	-1.370502e+01
+	Energy of MO:	3	occ	-4.841231e-01	-1.317377e+01
+	Energy of MO:	4	unocc	1.509309e-01	4.107073e+00
+	Energy of MO:	5	unocc	1.726251e-01	4.697407e+00
+	Energy of MO:	6	unocc	1.819630e-01	4.951504e+00
+	Energy of MO:	7	unocc	1.878096e-01	5.110600e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.725402e+00	-1.830090e+02
+	Electronic energy(SCF):	-6.725468e+00	-1.830108e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.544199e+00	2.052897e+02
+	Core repulsion energy:	7.538462e+00	2.051336e+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):	4.150165e-02	6.612184e-02	4.006669e-02	8.774865e-02		1.054867e-01	1.680650e-01	1.018394e-01	2.230349e-01
+	Total Dipole moment(SCF):	1.733522e-02	2.785522e-02	3.074778e-02	4.496497e-02		4.406174e-02	7.080092e-02	7.815307e-02	1.142896e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	5.965634e-02	1.054291e-01	8.417478e-02	1.475112e-01		1.516313e-01	2.679741e-01	2.139510e-01	3.749362e-01
+	Electronic Dipole moment(SCF):	6.862655e-02	7.367492e-02	5.747175e-02	1.159336e-01		1.744313e-01	1.872630e-01	1.460787e-01	2.946739e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-1.815468e-02	-3.930725e-02	-4.410809e-02	6.180757e-02		-4.614460e-02	-9.990907e-02	-1.121116e-01	1.570992e-01
+	Core Dipole moment:		-5.129133e-02	-4.581970e-02	-2.672398e-02	7.378629e-02		-1.303696e-01	-1.164621e-01	-6.792559e-02	1.875461e-01
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.496530e-01
-	Mulliken charge:	1	H	1.000000e+00	9.434300e-02
-	Mulliken charge:	2	H	1.000000e+00	8.680324e-02
-	Mulliken charge:	3	H	1.000000e+00	8.562183e-02
-	Mulliken charge:	4	H	1.000000e+00	8.288494e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.505852e-01
+	Mulliken charge:	0	1	H	1.000000e+00	9.307658e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.688071e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.561242e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.501547e-02
 
 
-actual energy change          = -2.511579e-04
-expected energy change        = -1.734774e-04
-actual/expected energy change = 1.447784
+actual energy change          = -1.484853e-04
+expected energy change        = -7.823206e-05
+actual/expected energy change = 1.898011
 
 	====== Optimization Logs ======
-	Energy difference:  -2.511579e-04 [a.u.]
-	Max gradient:  1.749804e-02 [a.u.]
-	Rms gradient:  7.435397e-03 [a.u.]
+	Energy difference:  -1.484853e-04 [a.u.]
+	Max gradient:  8.202635e-03 [a.u.]
+	Rms gradient:  5.099902e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 12
 
 Eigenvalues of the raw Hessian:
-1.355596e-01,	5.640559e-01,	1.902770e+00,	3.489563e+00,	4.183490e+00,	4.751771e+00
-7.954292e+00,	8.700557e+00,	9.429819e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+9.701618e-02,	3.535232e-01,	1.704175e+00,	3.210398e+00,	3.920525e+00,	4.341430e+00
+8.963054e+00,	9.191458e+00,	1.050231e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-1.367793e-01,	5.651569e-01,	1.905370e+00,	3.494702e+00,	4.184794e+00,	4.775608e+00
-7.971062e+00,	8.701850e+00,	9.438628e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+9.716306e-02,	3.571596e-01,	1.710086e+00,	3.210626e+00,	3.920692e+00,	4.341899e+00
+8.963839e+00,	9.196393e+00,	1.050496e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000327
-2nd lowest eigenvalue of the augmented Hessian = 0.136821
-3rd lowest eigenvalue of the augmented Hessian = 0.565291
-Calculated RFO step size                       = 0.024221
+Lowest eigenvalue of the augmented Hessian     = -0.001458
+2nd lowest eigenvalue of the augmented Hessian = 0.098355
+3rd lowest eigenvalue of the augmented Hessian = 0.357381
+Calculated RFO step size                       = 0.112805
+Trust radius is 0.300000
+Taking GDIIS step.
+Lowest eigenvalue of the augmented Hessian     = -0.000185
+2nd lowest eigenvalue of the augmented Hessian = 0.097291
+3rd lowest eigenvalue of the augmented Hessian = 0.357201
+Calculated RFO step size                       = 0.037885
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.912090)
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	8.448335e-03	-9.610174e-03	-2.766607e-01		4.470666e-03	-5.085485e-03	-1.464026e-01
-	Atom coordinates:	1	H	1.425126e+00	1.324542e+00	4.262771e-01		7.541444e-01	7.009173e-01	2.255761e-01
-	Atom coordinates:	2	H	-1.051487e+00	-1.028233e+00	1.138760e+00		-5.564228e-01	-5.441172e-01	6.026057e-01
-	Atom coordinates:	3	H	-1.417455e+00	9.515795e-01	-1.362826e+00		-7.500847e-01	5.035542e-01	-7.211766e-01
-	Atom coordinates:	4	H	1.035367e+00	-1.351662e+00	-1.380639e+00		5.478924e-01	-7.152687e-01	-7.306027e-01
+	Atom coordinates:	0	C	8.333850e-03	-2.512081e-02	-2.990348e-01		4.410083e-03	-1.329336e-02	-1.582424e-01
+	Atom coordinates:	1	H	1.372475e+00	1.311190e+00	4.911541e-01		7.262826e-01	6.938516e-01	2.599075e-01
+	Atom coordinates:	2	H	-9.960054e-01	-9.819043e-01	1.206217e+00		-5.270633e-01	-5.196014e-01	6.383028e-01
+	Atom coordinates:	3	H	-1.408066e+00	9.580024e-01	-1.412914e+00		-7.451166e-01	5.069530e-01	-7.476817e-01
+	Atom coordinates:	4	H	1.023263e+00	-1.375550e+00	-1.440512e+00		5.414873e-01	-7.279099e-01	-7.622863e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	5.794311e-03	-1.371500e-02	-2.811710e-01		3.066217e-03	-7.257663e-03	-1.487893e-01
+	Center of Mass:	5.715791e-03	-2.435301e-02	-2.965163e-01		3.024666e-03	-1.288706e-02	-1.569097e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	5.795029e-03	-1.371388e-02	-2.811698e-01		3.066597e-03	-7.257075e-03	-1.487886e-01
+	Center of Core:	5.716500e-03	-2.435321e-02	-2.965170e-01		3.025041e-03	-1.288717e-02	-1.569100e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.134606e+00	-3.087444e+01
-	Energy of MO:	1	occ	-5.175608e-01	-1.408366e+01
-	Energy of MO:	2	occ	-5.021633e-01	-1.366467e+01
-	Energy of MO:	3	occ	-4.877813e-01	-1.327331e+01
-	Energy of MO:	4	unocc	1.509686e-01	4.108098e+00
-	Energy of MO:	5	unocc	1.749315e-01	4.760166e+00
-	Energy of MO:	6	unocc	1.813958e-01	4.936070e+00
-	Energy of MO:	7	unocc	1.872772e-01	5.096112e+00
+	Energy of MO:	0	occ	-1.130554e+00	-3.076419e+01
+	Energy of MO:	1	occ	-5.083310e-01	-1.383250e+01
+	Energy of MO:	2	occ	-4.997895e-01	-1.360007e+01
+	Energy of MO:	3	occ	-4.972882e-01	-1.353201e+01
+	Energy of MO:	4	unocc	1.506250e-01	4.098748e+00
+	Energy of MO:	5	unocc	1.784338e-01	4.855471e+00
+	Energy of MO:	6	unocc	1.793481e-01	4.880348e+00
+	Energy of MO:	7	unocc	1.834347e-01	4.991551e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.725647e+00	-1.830156e+02
+	Electronic energy(SCF):	-6.727136e+00	-1.830562e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.546450e+00	2.053510e+02
+	Core repulsion energy:	7.516921e+00	2.045475e+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):	2.739252e-02	5.200087e-02	4.937611e-02	7.676224e-02		6.962485e-02	1.321730e-01	1.255016e-01	1.951102e-01
+	Total Dipole moment(SCF):	1.862645e-02	1.770418e-02	-3.576593e-03	2.594561e-02		4.734372e-02	4.499955e-02	-9.090795e-03	6.594717e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	4.840775e-02	8.450388e-02	8.508939e-02	1.293229e-01		1.230402e-01	2.147875e-01	2.162757e-01	3.287062e-01
+	Electronic Dipole moment(SCF):	3.935690e-02	1.162448e-02	-2.351879e-02	4.729934e-02		1.000353e-01	2.954650e-02	-5.977881e-02	1.202229e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-2.101523e-02	-3.250302e-02	-3.571328e-02	5.266426e-02		-5.341540e-02	-8.261444e-02	-9.077411e-02	1.338592e-01
+	Core Dipole moment:		-2.073045e-02	6.079696e-03	1.994219e-02	2.940077e-02		-5.269156e-02	1.545305e-02	5.068801e-02	7.472932e-02
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.493598e-01
-	Mulliken charge:	1	H	1.000000e+00	9.325638e-02
-	Mulliken charge:	2	H	1.000000e+00	8.756735e-02
-	Mulliken charge:	3	H	1.000000e+00	8.537759e-02
-	Mulliken charge:	4	H	1.000000e+00	8.315851e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.475793e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.806816e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.493405e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.659691e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.798016e-02
 
 
-actual energy change          = -2.442697e-04
-expected energy change        = -1.633262e-04
-actual/expected energy change = 1.495594
+actual energy change          = -1.668667e-03
+expected energy change        = -9.261237e-05
+actual/expected energy change = 1.257035
 
 	====== Optimization Logs ======
-	Energy difference:  -2.442697e-04 [a.u.]
-	Max gradient:  1.314497e-02 [a.u.]
-	Rms gradient:  6.403476e-03 [a.u.]
+	Energy difference:  -1.668667e-03 [a.u.]
+	Max gradient:  5.687451e-03 [a.u.]
+	Rms gradient:  2.546434e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 13
 
 Eigenvalues of the raw Hessian:
-1.435781e-01,	4.216906e-01,	1.722927e+00,	2.430656e+00,	4.080444e+00,	4.988632e+00
-7.976554e+00,	8.737669e+00,	9.426898e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+7.588345e-02,	2.324273e-01,	1.248838e+00,	1.791261e+00,	3.439383e+00,	3.961737e+00
+8.641150e+00,	9.199573e+00,	1.050597e+01,	7.422230e+01,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-1.497103e-01,	4.318946e-01,	1.725356e+00,	2.438540e+00,	4.083696e+00,	5.008492e+00
-7.988478e+00,	8.740136e+00,	9.442684e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+4.063223e-01,	1.033130e+00,	3.122695e+00,	1.842342e+00,	3.549458e+00,	3.976018e+00
+8.997147e+00,	9.673466e+00,	1.136336e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000382
-2nd lowest eigenvalue of the augmented Hessian = 0.149733
-3rd lowest eigenvalue of the augmented Hessian = 0.432081
-Calculated RFO step size                       = 0.025797
+Lowest eigenvalue of the augmented Hessian     = -0.000077
+2nd lowest eigenvalue of the augmented Hessian = 0.406240
+3rd lowest eigenvalue of the augmented Hessian = 1.032722
+Calculated RFO step size                       = 0.008033
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.876362)
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.130559)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.069293)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.607062)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.688506)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	1.208647e-02	-7.798994e-03	-2.782037e-01		6.395887e-03	-4.127050e-03	-1.472191e-01
-	Atom coordinates:	1	H	1.412053e+00	1.319840e+00	4.239712e-01		7.472264e-01	6.984291e-01	2.243559e-01
-	Atom coordinates:	2	H	-1.050817e+00	-1.031984e+00	1.153996e+00		-5.560684e-01	-5.461026e-01	6.106684e-01
-	Atom coordinates:	3	H	-1.406939e+00	9.555766e-01	-1.368281e+00		-7.445200e-01	5.056693e-01	-7.240631e-01
-	Atom coordinates:	4	H	1.033616e+00	-1.349017e+00	-1.386572e+00		5.469660e-01	-7.138688e-01	-7.337421e-01
+	Atom coordinates:	0	C	9.102109e-03	-2.359691e-02	-2.971442e-01		4.816628e-03	-1.248695e-02	-1.572419e-01
+	Atom coordinates:	1	H	1.368276e+00	1.309142e+00	4.918340e-01		7.240605e-01	6.927683e-01	2.602673e-01
+	Atom coordinates:	2	H	-9.938713e-01	-9.812043e-01	1.209186e+00		-5.259340e-01	-5.192309e-01	6.398739e-01
+	Atom coordinates:	3	H	-1.405762e+00	9.581474e-01	-1.415445e+00		-7.438974e-01	5.070297e-01	-7.490211e-01
+	Atom coordinates:	4	H	1.022255e+00	-1.375872e+00	-1.443521e+00		5.409542e-01	-7.280802e-01	-7.638782e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	8.289538e-03	-1.247279e-02	-2.822292e-01		4.386634e-03	-6.600318e-03	-1.493493e-01
+	Center of Mass:	6.242703e-03	-2.330784e-02	-2.952196e-01		3.303496e-03	-1.233397e-02	-1.562235e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	8.290566e-03	-1.247153e-02	-2.822281e-01		4.387178e-03	-6.599648e-03	-1.493487e-01
+	Center of Core:	6.243478e-03	-2.330791e-02	-2.952201e-01		3.303906e-03	-1.233402e-02	-1.562238e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.134793e+00	-3.087955e+01
-	Energy of MO:	1	occ	-5.165318e-01	-1.405566e+01
-	Energy of MO:	2	occ	-5.025452e-01	-1.367506e+01
-	Energy of MO:	3	occ	-4.887547e-01	-1.329980e+01
-	Energy of MO:	4	unocc	1.511737e-01	4.113679e+00
-	Energy of MO:	5	unocc	1.752286e-01	4.768250e+00
-	Energy of MO:	6	unocc	1.816187e-01	4.942135e+00
-	Energy of MO:	7	unocc	1.868985e-01	5.085808e+00
+	Energy of MO:	0	occ	-1.130705e+00	-3.076830e+01
+	Energy of MO:	1	occ	-5.078786e-01	-1.382019e+01
+	Energy of MO:	2	occ	-5.001933e-01	-1.361106e+01
+	Energy of MO:	3	occ	-4.974804e-01	-1.353724e+01
+	Energy of MO:	4	unocc	1.506969e-01	4.100703e+00
+	Energy of MO:	5	unocc	1.784597e-01	4.856174e+00
+	Energy of MO:	6	unocc	1.797400e-01	4.891015e+00
+	Energy of MO:	7	unocc	1.831192e-01	4.982967e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.725931e+00	-1.830234e+02
+	Electronic energy(SCF):	-6.727204e+00	-1.830580e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.547833e+00	2.053886e+02
+	Core repulsion energy:	7.518020e+00	2.045774e+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):	1.404088e-02	3.570934e-02	5.427555e-02	6.646909e-02		3.568837e-02	9.076412e-02	1.379547e-01	1.689476e-01
+	Total Dipole moment(SCF):	1.655178e-02	1.406216e-02	-4.727725e-03	2.222740e-02		4.207044e-02	3.574245e-02	-1.201668e-02	5.649642e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	4.410599e-02	7.271767e-02	8.615066e-02	1.210584e-01		1.121063e-01	1.848299e-01	2.189732e-01	3.076998e-01
+	Electronic Dipole moment(SCF):	3.919328e-02	1.177316e-02	-1.996704e-02	4.553463e-02		9.961939e-02	2.992440e-02	-5.075115e-02	1.157375e-01
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-3.006510e-02	-3.700833e-02	-3.187511e-02	5.735459e-02		-7.641789e-02	-9.406580e-02	-8.101846e-02	1.457809e-01
+	Core Dipole moment:		-2.264149e-02	2.288997e-03	1.523931e-02	2.738820e-02		-5.754895e-02	5.818051e-03	3.873447e-02	6.961387e-02
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.488963e-01
-	Mulliken charge:	1	H	1.000000e+00	9.258086e-02
-	Mulliken charge:	2	H	1.000000e+00	8.791975e-02
-	Mulliken charge:	3	H	1.000000e+00	8.510227e-02
-	Mulliken charge:	4	H	1.000000e+00	8.329339e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.475118e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.810223e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.504418e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.649056e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.787484e-02
 
 
-actual energy change          = -2.840446e-04
-expected energy change        = -1.911630e-04
-actual/expected energy change = 1.485876
+actual energy change          = -6.803334e-05
+expected energy change        = -3.855299e-05
+actual/expected energy change = 1.764671
 
 	====== Optimization Logs ======
-	Energy difference:  -2.840446e-04 [a.u.]
-	Max gradient:  9.884710e-03 [a.u.]
-	Rms gradient:  5.647368e-03 [a.u.]
+	Energy difference:  -6.803334e-05 [a.u.]
+	Max gradient:  6.478620e-03 [a.u.]
+	Rms gradient:  3.231896e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 14
 
 Eigenvalues of the raw Hessian:
-1.705587e-01,	2.837167e-01,	1.270509e+00,	2.166327e+00,	4.081852e+00,	5.243915e+00
-7.972501e+00,	8.799833e+00,	9.431822e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+1.873560e-01,	7.656086e-01,	1.409305e+00,	2.952503e+00,	3.582985e+00,	3.823012e+00
+8.919710e+00,	9.609533e+00,	1.133618e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-2.029671e-01,	2.878102e-01,	1.273054e+00,	2.172843e+00,	4.085122e+00,	5.252278e+00
-7.985046e+00,	8.805486e+00,	9.446691e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+1.874813e-01,	7.697995e-01,	1.409661e+00,	2.952885e+00,	3.583327e+00,	3.823182e+00
+8.920334e+00,	9.610360e+00,	1.133797e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000393
-2nd lowest eigenvalue of the augmented Hessian = 0.202981
-3rd lowest eigenvalue of the augmented Hessian = 0.288038
-Calculated RFO step size                       = 0.030912
+Lowest eigenvalue of the augmented Hessian     = -0.000220
+2nd lowest eigenvalue of the augmented Hessian = 0.187655
+3rd lowest eigenvalue of the augmented Hessian = 0.769829
+Calculated RFO step size                       = 0.031194
+Trust radius is 0.300000
+Taking GDIIS step.
+Lowest eigenvalue of the augmented Hessian     = -0.000059
+2nd lowest eigenvalue of the augmented Hessian = 0.187529
+3rd lowest eigenvalue of the augmented Hessian = 0.769803
+Calculated RFO step size                       = 0.016131
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.795475)
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	1.801136e-02	-1.323214e-03	-2.794397e-01		9.531200e-03	-7.002145e-04	-1.478731e-01
-	Atom coordinates:	1	H	1.397575e+00	1.313569e+00	4.322921e-01		7.395648e-01	6.951110e-01	2.287591e-01
-	Atom coordinates:	2	H	-1.043924e+00	-1.029094e+00	1.168205e+00		-5.524209e-01	-5.445731e-01	6.181874e-01
-	Atom coordinates:	3	H	-1.400466e+00	9.549939e-01	-1.377782e+00		-7.410945e-01	5.053610e-01	-7.290911e-01
-	Atom coordinates:	4	H	1.028804e+00	-1.351530e+00	-1.398364e+00		5.444195e-01	-7.151987e-01	-7.399824e-01
+	Atom coordinates:	0	C	8.252022e-03	-2.094526e-02	-2.897048e-01		4.366782e-03	-1.108375e-02	-1.533052e-01
+	Atom coordinates:	1	H	1.352640e+00	1.302273e+00	4.930203e-01		7.157863e-01	6.891331e-01	2.608951e-01
+	Atom coordinates:	2	H	-9.859644e-01	-9.793796e-01	1.220757e+00		-5.217499e-01	-5.182654e-01	6.459967e-01
+	Atom coordinates:	3	H	-1.394905e+00	9.606232e-01	-1.424661e+00		-7.381521e-01	5.083399e-01	-7.538980e-01
+	Atom coordinates:	4	H	1.019978e+00	-1.375955e+00	-1.454501e+00		5.397490e-01	-7.281238e-01	-7.696887e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.235313e-02	-8.031364e-03	-2.830770e-01		6.536997e-03	-4.250015e-03	-1.497979e-01
+	Center of Mass:	5.659669e-03	-2.148919e-02	-2.901173e-01		2.994968e-03	-1.137159e-02	-1.535235e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.235467e-02	-8.029548e-03	-2.830760e-01		6.537808e-03	-4.249054e-03	-1.497974e-01
+	Center of Core:	5.660371e-03	-2.148904e-02	-2.901172e-01		2.995339e-03	-1.137151e-02	-1.535234e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.134739e+00	-3.087806e+01
-	Energy of MO:	1	occ	-5.151868e-01	-1.401906e+01
-	Energy of MO:	2	occ	-5.023335e-01	-1.366930e+01
-	Energy of MO:	3	occ	-4.904773e-01	-1.334667e+01
-	Energy of MO:	4	unocc	1.513263e-01	4.117832e+00
-	Energy of MO:	5	unocc	1.754507e-01	4.774295e+00
-	Energy of MO:	6	unocc	1.816888e-01	4.944044e+00
-	Energy of MO:	7	unocc	1.865716e-01	5.076913e+00
+	Energy of MO:	0	occ	-1.131291e+00	-3.078423e+01
+	Energy of MO:	1	occ	-5.064027e-01	-1.378003e+01
+	Energy of MO:	2	occ	-5.013250e-01	-1.364186e+01
+	Energy of MO:	3	occ	-4.983390e-01	-1.356060e+01
+	Energy of MO:	4	unocc	1.508972e-01	4.106155e+00
+	Energy of MO:	5	unocc	1.787965e-01	4.865339e+00
+	Energy of MO:	6	unocc	1.804002e-01	4.908978e+00
+	Energy of MO:	7	unocc	1.825399e-01	4.967203e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.726210e+00	-1.830309e+02
+	Electronic energy(SCF):	-6.727324e+00	-1.830613e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.547392e+00	2.053766e+02
+	Core repulsion energy:	7.522266e+00	2.046929e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	6.792669e-03	2.336305e-02	5.047238e-02	5.603065e-02		1.726525e-02	5.938297e-02	1.282880e-01	1.424157e-01
+	Total Dipole moment(SCF):	8.295542e-03	-9.009585e-04	-8.042813e-03	1.158942e-02		2.108517e-02	-2.290008e-03	-2.044280e-02	2.945736e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	5.159592e-02	7.647988e-02	7.927286e-02	1.216367e-01		1.311438e-01	1.943925e-01	2.014915e-01	3.091698e-01
+	Electronic Dipole moment(SCF):	2.882245e-02	3.406034e-03	-4.776737e-03	2.941346e-02		7.325936e-02	8.657276e-03	-1.214126e-02	7.476157e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-4.480325e-02	-5.311683e-02	-2.880048e-02	7.522098e-02		-1.138785e-01	-1.350095e-01	-7.320352e-02	1.911927e-01
+	Core Dipole moment:		-2.052690e-02	-4.306992e-03	-3.266076e-03	2.122666e-02		-5.217419e-02	-1.094728e-02	-8.301538e-03	5.395280e-02
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.482516e-01
-	Mulliken charge:	1	H	1.000000e+00	9.248808e-02
-	Mulliken charge:	2	H	1.000000e+00	8.729536e-02
-	Mulliken charge:	3	H	1.000000e+00	8.503095e-02
-	Mulliken charge:	4	H	1.000000e+00	8.343717e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.472329e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.766929e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.592587e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.614060e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.749718e-02
 
 
-actual energy change          = -2.790634e-04
-expected energy change        = -1.964924e-04
-actual/expected energy change = 1.420225
+actual energy change          = -1.197288e-04
+expected energy change        = -2.970758e-05
+actual/expected energy change = 1.380864
 
 	====== Optimization Logs ======
-	Energy difference:  -2.790634e-04 [a.u.]
-	Max gradient:  8.711811e-03 [a.u.]
-	Rms gradient:  5.158926e-03 [a.u.]
+	Energy difference:  -1.197288e-04 [a.u.]
+	Max gradient:  4.427380e-03 [a.u.]
+	Rms gradient:  1.805085e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 15
 
 Eigenvalues of the raw Hessian:
-1.506418e-01,	2.845295e-01,	1.036208e+00,	2.109078e+00,	4.085767e+00,	5.304533e+00
-7.940201e+00,	8.810893e+00,	9.433942e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+1.686010e-01,	6.323810e-01,	1.643021e+00,	2.829070e+00,	3.627911e+00,	3.847459e+00
+8.913763e+00,	9.615293e+00,	1.133640e+01,	3.019135e+02,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-1.795770e-01,	3.184191e-01,	1.044949e+00,	2.115552e+00,	4.087623e+00,	5.307011e+00
-7.952785e+00,	8.827427e+00,	9.456276e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+2.701753e-01,	8.843106e-01,	1.664031e+00,	2.927862e+00,	3.633118e+00,	3.848890e+00
+8.923373e+00,	9.627090e+00,	1.136776e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000280
-2nd lowest eigenvalue of the augmented Hessian = 0.179714
-3rd lowest eigenvalue of the augmented Hessian = 0.318436
-Calculated RFO step size                       = 0.029739
+Lowest eigenvalue of the augmented Hessian     = -0.000020
+2nd lowest eigenvalue of the augmented Hessian = 0.270181
+3rd lowest eigenvalue of the augmented Hessian = 0.884310
+Calculated RFO step size                       = 0.005048
+Trust radius is 0.300000
+Taking GDIIS step.
+Lowest eigenvalue of the augmented Hessian     = -0.000003
+2nd lowest eigenvalue of the augmented Hessian = 0.270176
+3rd lowest eigenvalue of the augmented Hessian = 0.884311
+Calculated RFO step size                       = 0.001897
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.887368)
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.190768e-02	4.461447e-03	-2.807704e-01		1.159304e-02	2.360896e-03	-1.485773e-01
-	Atom coordinates:	1	H	1.388331e+00	1.309202e+00	4.469207e-01		7.346731e-01	6.927998e-01	2.365003e-01
-	Atom coordinates:	2	H	-1.033921e+00	-1.021320e+00	1.175968e+00		-5.471274e-01	-5.404594e-01	6.222954e-01
-	Atom coordinates:	3	H	-1.400243e+00	9.517274e-01	-1.387031e+00		-7.409765e-01	5.036324e-01	-7.339851e-01
-	Atom coordinates:	4	H	1.023925e+00	-1.357454e+00	-1.410177e+00		5.418378e-01	-7.183337e-01	-7.462333e-01
+	Atom coordinates:	0	C	-1.593041e-03	-3.108461e-02	-2.915489e-01		-8.430007e-04	-1.644927e-02	-1.542810e-01
+	Atom coordinates:	1	H	1.342321e+00	1.300756e+00	4.893776e-01		7.103257e-01	6.883305e-01	2.589675e-01
+	Atom coordinates:	2	H	-9.787835e-01	-9.808693e-01	1.233640e+00		-5.179499e-01	-5.190537e-01	6.528144e-01
+	Atom coordinates:	3	H	-1.379138e+00	9.664495e-01	-1.429967e+00		-7.298082e-01	5.114231e-01	-7.567061e-01
+	Atom coordinates:	4	H	1.017193e+00	-1.368635e+00	-1.456591e+00		5.382754e-01	-7.242506e-01	-7.707948e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.502543e-02	-4.063941e-03	-2.839896e-01		7.951117e-03	-2.150545e-03	-1.502808e-01
+	Center of Mass:	-1.092591e-03	-2.844329e-02	-2.913821e-01		-5.781741e-04	-1.505154e-02	-1.541928e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.502730e-02	-4.061632e-03	-2.839888e-01		7.952103e-03	-2.149323e-03	-1.502804e-01
+	Center of Core:	-1.092726e-03	-2.844400e-02	-2.913821e-01		-5.782458e-04	-1.505192e-02	-1.541928e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.134328e+00	-3.086689e+01
-	Energy of MO:	1	occ	-5.140986e-01	-1.398945e+01
-	Energy of MO:	2	occ	-5.017160e-01	-1.365250e+01
-	Energy of MO:	3	occ	-4.920327e-01	-1.338900e+01
-	Energy of MO:	4	unocc	1.513727e-01	4.119094e+00
-	Energy of MO:	5	unocc	1.756373e-01	4.779373e+00
-	Energy of MO:	6	unocc	1.812496e-01	4.932093e+00
-	Energy of MO:	7	unocc	1.865197e-01	5.075501e+00
+	Energy of MO:	0	occ	-1.132400e+00	-3.081441e+01
+	Energy of MO:	1	occ	-5.055912e-01	-1.375795e+01
+	Energy of MO:	2	occ	-5.018322e-01	-1.365566e+01
+	Energy of MO:	3	occ	-4.995142e-01	-1.359258e+01
+	Energy of MO:	4	unocc	1.512057e-01	4.114549e+00
+	Energy of MO:	5	unocc	1.796071e-01	4.887398e+00
+	Energy of MO:	6	unocc	1.805382e-01	4.912733e+00
+	Energy of MO:	7	unocc	1.823429e-01	4.961844e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.726428e+00	-1.830369e+02
+	Electronic energy(SCF):	-6.727396e+00	-1.830632e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.544372e+00	2.052945e+02
+	Core repulsion energy:	7.530295e+00	2.049114e+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):	8.119776e-03	2.007127e-02	3.972034e-02	4.523817e-02		2.063842e-02	5.101610e-02	1.009590e-01	1.149840e-01
+	Total Dipole moment(SCF):	-2.264219e-03	-1.192553e-02	-1.169675e-03	1.219480e-02		-5.755072e-03	-3.031168e-02	-2.973018e-03	3.099609e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	6.261512e-02	8.757744e-02	6.521074e-02	1.258686e-01		1.591518e-01	2.225997e-01	1.657492e-01	3.199261e-01
+	Electronic Dipole moment(SCF):	-6.226907e-03	-3.284016e-02	-2.490779e-03	3.351797e-02		-1.582722e-02	-8.347138e-02	-6.330930e-03	8.519421e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-5.449534e-02	-6.750617e-02	-2.549040e-02	9.042448e-02		-1.385134e-01	-1.715836e-01	-6.479016e-02	2.298361e-01
+	Core Dipole moment:		3.962688e-03	2.091463e-02	1.321104e-03	2.132768e-02		1.007215e-02	5.315971e-02	3.357912e-03	5.420958e-02
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.478262e-01
-	Mulliken charge:	1	H	1.000000e+00	9.269033e-02
-	Mulliken charge:	2	H	1.000000e+00	8.617079e-02
-	Mulliken charge:	3	H	1.000000e+00	8.527311e-02
-	Mulliken charge:	4	H	1.000000e+00	8.369198e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.469291e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.547105e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.753114e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.622613e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.770080e-02
 
 
-actual energy change          = -2.186943e-04
-expected energy change        = -1.399402e-04
-actual/expected energy change = 1.562770
+actual energy change          = -7.220429e-05
+expected energy change        = -1.651548e-06
+actual/expected energy change = 2.200711
 
 	====== Optimization Logs ======
-	Energy difference:  -2.186943e-04 [a.u.]
-	Max gradient:  9.440072e-03 [a.u.]
-	Rms gradient:  5.563643e-03 [a.u.]
+	Energy difference:  -7.220429e-05 [a.u.]
+	Max gradient:  2.061518e-03 [a.u.]
+	Rms gradient:  1.067229e-03 [a.u.]
 
 
 
 ==========  START: BFGS step 16
 
 Eigenvalues of the raw Hessian:
-1.015247e-01,	3.302129e-01,	9.530929e-01,	2.058277e+00,	4.086279e+00,	4.608609e+00
-7.862176e+00,	8.667273e+00,	9.444568e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+1.137876e-01,	5.161304e-01,	1.253872e+00,	2.481128e+00,	3.034107e+00,	3.705884e+00
+8.622058e+00,	9.627207e+00,	1.126768e+01,	9.158763e+02,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-1.050108e-01,	3.867120e-01,	9.600343e-01,	2.062305e+00,	4.086637e+00,	4.610293e+00
-7.869967e+00,	8.687427e+00,	9.465967e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+1.945268e-01,	5.295132e-01,	1.294864e+00,	2.503586e+00,	3.072942e+00,	3.718025e+00
+8.644327e+00,	9.633710e+00,	1.129980e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000399
-2nd lowest eigenvalue of the augmented Hessian = 0.105262
-3rd lowest eigenvalue of the augmented Hessian = 0.386715
-Calculated RFO step size                       = 0.049585
-Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.978220)
+Lowest eigenvalue of the augmented Hessian     = -0.000006
+2nd lowest eigenvalue of the augmented Hessian = 0.194527
+3rd lowest eigenvalue of the augmented Hessian = 0.529514
+Calculated RFO step size                       = 0.002761
+Trust radius is 0.150000
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.561107)
+Recalculate GDIIS step without the oldest error vector.
+Taking GDIIS step.
+Lowest eigenvalue of the augmented Hessian     = -0.000003
+2nd lowest eigenvalue of the augmented Hessian = 0.194528
+3rd lowest eigenvalue of the augmented Hessian = 0.529513
+Calculated RFO step size                       = 0.002178
+Trust radius is 0.150000
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.518562e-02	9.999030e-03	-2.855653e-01		1.332766e-02	5.291259e-03	-1.511146e-01
-	Atom coordinates:	1	H	1.377320e+00	1.304309e+00	4.751200e-01		7.288464e-01	6.902108e-01	2.514227e-01
-	Atom coordinates:	2	H	-1.015248e+00	-1.005764e+00	1.185686e+00		-5.372459e-01	-5.322276e-01	6.274378e-01
-	Atom coordinates:	3	H	-1.402941e+00	9.457494e-01	-1.402046e+00		-7.424043e-01	5.004690e-01	-7.419310e-01
-	Atom coordinates:	4	H	1.015683e+00	-1.367677e+00	-1.428283e+00		5.374761e-01	-7.237435e-01	-7.558148e-01
+	Atom coordinates:	0	C	-1.348620e-03	-3.054733e-02	-2.910845e-01		-7.136591e-04	-1.616495e-02	-1.540353e-01
+	Atom coordinates:	1	H	1.338119e+00	1.299064e+00	4.898794e-01		7.081022e-01	6.874349e-01	2.592330e-01
+	Atom coordinates:	2	H	-9.759998e-01	-9.803832e-01	1.236992e+00		-5.164769e-01	-5.187964e-01	6.545879e-01
+	Atom coordinates:	3	H	-1.375883e+00	9.664951e-01	-1.432358e+00		-7.280858e-01	5.114472e-01	-7.579713e-01
+	Atom coordinates:	4	H	1.015112e+00	-1.368012e+00	-1.458518e+00		5.371742e-01	-7.239207e-01	-7.718143e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.727362e-02	-2.659757e-04	-2.872782e-01		9.140806e-03	-1.407483e-04	-1.520211e-01
+	Center of Mass:	-9.249545e-04	-2.807479e-02	-2.910635e-01		-4.894648e-04	-1.485654e-02	-1.540242e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.727576e-02	-2.631963e-04	-2.872777e-01		9.141940e-03	-1.392775e-04	-1.520208e-01
+	Center of Core:	-9.250692e-04	-2.807546e-02	-2.910635e-01		-4.895256e-04	-1.485689e-02	-1.540242e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133390e+00	-3.084136e+01
-	Energy of MO:	1	occ	-5.123087e-01	-1.394074e+01
-	Energy of MO:	2	occ	-5.008418e-01	-1.362871e+01
-	Energy of MO:	3	occ	-4.941685e-01	-1.344712e+01
-	Energy of MO:	4	unocc	1.513014e-01	4.117153e+00
-	Energy of MO:	5	unocc	1.760895e-01	4.791678e+00
-	Energy of MO:	6	unocc	1.803827e-01	4.908503e+00
-	Energy of MO:	7	unocc	1.862902e-01	5.069254e+00
+	Energy of MO:	0	occ	-1.132755e+00	-3.082408e+01
+	Energy of MO:	1	occ	-5.052313e-01	-1.374815e+01
+	Energy of MO:	2	occ	-5.023525e-01	-1.366982e+01
+	Energy of MO:	3	occ	-4.996245e-01	-1.359558e+01
+	Energy of MO:	4	unocc	1.512941e-01	4.116956e+00
+	Energy of MO:	5	unocc	1.797197e-01	4.890462e+00
+	Energy of MO:	6	unocc	1.808436e-01	4.921044e+00
+	Energy of MO:	7	unocc	1.821686e-01	4.957099e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.726712e+00	-1.830446e+02
+	Electronic energy(SCF):	-6.727403e+00	-1.830634e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.537489e+00	2.051072e+02
+	Core repulsion energy:	7.532867e+00	2.049814e+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):	1.523862e-02	2.139799e-02	1.895753e-02	3.239564e-02		3.873271e-02	5.438827e-02	4.818524e-02	8.234151e-02
+	Total Dipole moment(SCF):	-4.744004e-03	-1.488197e-02	-1.093857e-03	1.565807e-02		-1.205806e-02	-3.782621e-02	-2.780308e-03	3.979886e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	7.788785e-02	1.026789e-01	3.252076e-02	1.329175e-01		1.979712e-01	2.609838e-01	8.265954e-02	3.378428e-01
+	Electronic Dipole moment(SCF):	-8.098697e-03	-3.446012e-02	-1.259580e-03	3.542139e-02		-2.058484e-02	-8.758890e-02	-3.201535e-03	9.003222e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-6.264923e-02	-8.128091e-02	-1.356323e-02	1.035156e-01		-1.592385e-01	-2.065955e-01	-3.447430e-02	2.631104e-01
+	Core Dipole moment:		3.354693e-03	1.957814e-02	1.657232e-04	1.986417e-02		8.526781e-03	4.976269e-02	4.212265e-04	5.048969e-02
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.474353e-01
-	Mulliken charge:	1	H	1.000000e+00	9.284943e-02
-	Mulliken charge:	2	H	1.000000e+00	8.414385e-02
-	Mulliken charge:	3	H	1.000000e+00	8.600010e-02
-	Mulliken charge:	4	H	1.000000e+00	8.444194e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.468415e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.534638e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.764151e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.619473e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.765884e-02
 
 
-actual energy change          = -2.837141e-04
-expected energy change        = -1.994366e-04
-actual/expected energy change = 1.422577
+actual energy change          = -6.486096e-06
+expected energy change        = -1.506987e-06
+actual/expected energy change = 1.802294
 
 	====== Optimization Logs ======
-	Energy difference:  -2.837141e-04 [a.u.]
-	Max gradient:  1.174645e-02 [a.u.]
-	Rms gradient:  5.939077e-03 [a.u.]
+	Energy difference:  -6.486096e-06 [a.u.]
+	Max gradient:  1.584906e-03 [a.u.]
+	Rms gradient:  8.792409e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 17
 
 Eigenvalues of the raw Hessian:
-8.194190e-02,	3.842777e-01,	9.220964e-01,	1.964546e+00,	3.809165e+00,	4.109132e+00
-7.825942e+00,	8.583459e+00,	9.462941e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+1.170403e-01,	4.233721e-01,	1.386571e+00,	1.878572e+00,	3.076690e+00,	3.689682e+00
+8.316715e+00,	9.647316e+00,	1.130035e+01,	1.473787e+02,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-8.230926e-02,	5.526285e-01,	9.323349e-01,	1.973832e+00,	3.815194e+00,	4.110218e+00
-7.857854e+00,	8.637390e+00,	9.514706e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+3.248273e-01,	5.855105e-01,	1.660562e+00,	2.267979e+00,	3.079514e+00,	3.713850e+00
+8.554508e+00,	9.648999e+00,	1.130386e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000311
-2nd lowest eigenvalue of the augmented Hessian = 0.082447
-3rd lowest eigenvalue of the augmented Hessian = 0.552630
-Calculated RFO step size                       = 0.041820
+Lowest eigenvalue of the augmented Hessian     = -0.000002
+2nd lowest eigenvalue of the augmented Hessian = 0.324823
+3rd lowest eigenvalue of the augmented Hessian = 0.585506
+Calculated RFO step size                       = 0.001023
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.980849)
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.240536)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.058992)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.167067)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.358284)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.384991e-02	9.171455e-03	-2.915480e-01		1.262083e-02	4.853325e-03	-1.542805e-01
-	Atom coordinates:	1	H	1.369418e+00	1.301881e+00	4.996551e-01		7.246650e-01	6.889256e-01	2.644061e-01
-	Atom coordinates:	2	H	-9.980312e-01	-9.917889e-01	1.194185e+00		-5.281354e-01	-5.248321e-01	6.319353e-01
-	Atom coordinates:	3	H	-1.405103e+00	9.429724e-01	-1.414799e+00		-7.435486e-01	4.989995e-01	-7.486791e-01
-	Atom coordinates:	4	H	1.009866e+00	-1.375619e+00	-1.442582e+00		5.343982e-01	-7.279464e-01	-7.633817e-01
+	Atom coordinates:	0	C	-1.171628e-03	-3.016343e-02	-2.911959e-01		-6.199986e-04	-1.596180e-02	-1.540942e-01
+	Atom coordinates:	1	H	1.337936e+00	1.299020e+00	4.902212e-01		7.080051e-01	6.874115e-01	2.594139e-01
+	Atom coordinates:	2	H	-9.755915e-01	-9.803343e-01	1.236712e+00		-5.162608e-01	-5.187706e-01	6.544397e-01
+	Atom coordinates:	3	H	-1.375731e+00	9.661763e-01	-1.432430e+00		-7.280055e-01	5.112785e-01	-7.580095e-01
+	Atom coordinates:	4	H	1.014558e+00	-1.368082e+00	-1.458396e+00		5.368812e-01	-7.239577e-01	-7.717498e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.635752e-02	-8.335704e-04	-2.913814e-01		8.656025e-03	-4.411065e-04	-1.541924e-01
+	Center of Mass:	-8.035636e-04	-2.781149e-02	-2.911400e-01		-4.252275e-04	-1.471721e-02	-1.540646e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.635955e-02	-8.308614e-04	-2.913815e-01		8.657098e-03	-4.396729e-04	-1.541924e-01
+	Center of Core:	-8.036633e-04	-2.781213e-02	-2.911400e-01		-4.252803e-04	-1.471755e-02	-1.540646e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.132385e+00	-3.081400e+01
-	Energy of MO:	1	occ	-5.104246e-01	-1.388947e+01
-	Energy of MO:	2	occ	-5.006796e-01	-1.362429e+01
-	Energy of MO:	3	occ	-4.955545e-01	-1.348483e+01
-	Energy of MO:	4	unocc	1.511075e-01	4.111877e+00
-	Energy of MO:	5	unocc	1.767903e-01	4.810746e+00
-	Energy of MO:	6	unocc	1.799012e-01	4.895401e+00
-	Energy of MO:	7	unocc	1.854694e-01	5.046920e+00
+	Energy of MO:	0	occ	-1.132843e+00	-3.082646e+01
+	Energy of MO:	1	occ	-5.051846e-01	-1.374688e+01
+	Energy of MO:	2	occ	-5.024345e-01	-1.367205e+01
+	Energy of MO:	3	occ	-4.996573e-01	-1.359648e+01
+	Energy of MO:	4	unocc	1.513180e-01	4.117604e+00
+	Energy of MO:	5	unocc	1.797430e-01	4.891095e+00
+	Energy of MO:	6	unocc	1.808988e-01	4.922547e+00
+	Energy of MO:	7	unocc	1.821491e-01	4.956570e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.726940e+00	-1.830508e+02
+	Electronic energy(SCF):	-6.727405e+00	-1.830635e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.530119e+00	2.049066e+02
+	Core repulsion energy:	7.533503e+00	2.049987e+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):	2.205044e-02	2.411018e-02	1.084937e-03	3.269097e-02		5.604663e-02	6.128199e-02	2.757636e-03	8.309218e-02
+	Total Dipole moment(SCF):	-4.512417e-03	-1.449503e-02	-1.153404e-03	1.522492e-02		-1.146942e-02	-3.684269e-02	-2.931660e-03	3.869788e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	8.137708e-02	1.033325e-01	-2.337824e-04	1.315290e-01		2.068399e-01	2.626451e-01	-5.942157e-04	3.343135e-01
+	Electronic Dipole moment(SCF):	-7.426841e-03	-3.311823e-02	-1.596418e-03	3.397828e-02		-1.887715e-02	-8.417815e-02	-4.057690e-03	8.636419e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-5.932664e-02	-7.922231e-02	1.318720e-03	9.898265e-02		-1.507933e-01	-2.013631e-01	3.351852e-03	2.515888e-01
+	Core Dipole moment:		2.914423e-03	1.862320e-02	4.430143e-04	1.885507e-02		7.407727e-03	4.733546e-02	1.126030e-03	4.792482e-02
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.473588e-01
-	Mulliken charge:	1	H	1.000000e+00	9.240206e-02
-	Mulliken charge:	2	H	1.000000e+00	8.277082e-02
-	Mulliken charge:	3	H	1.000000e+00	8.677938e-02
-	Mulliken charge:	4	H	1.000000e+00	8.540657e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.468206e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.539718e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.757976e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.620844e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.763523e-02
 
 
-actual energy change          = -2.281137e-04
-expected energy change        = -1.554328e-04
-actual/expected energy change = 1.467603
+actual energy change          = -2.258328e-06
+expected energy change        = -1.176303e-06
+actual/expected energy change = 1.919853
 
 	====== Optimization Logs ======
-	Energy difference:  -2.281137e-04 [a.u.]
-	Max gradient:  1.508812e-02 [a.u.]
-	Rms gradient:  6.012988e-03 [a.u.]
+	Energy difference:  -2.258328e-06 [a.u.]
+	Max gradient:  1.523082e-03 [a.u.]
+	Rms gradient:  8.588755e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 18
 
 Eigenvalues of the raw Hessian:
-8.286868e-02,	5.452922e-01,	8.566522e-01,	1.514555e+00,	2.954189e+00,	4.105726e+00
-7.834945e+00,	8.541547e+00,	9.513607e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+1.667895e-01,	3.373074e-01,	9.071809e-01,	1.740640e+00,	2.750924e+00,	3.691970e+00
+6.212729e+00,	9.640252e+00,	1.133675e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-8.339792e-02,	6.485843e-01,	8.734498e-01,	1.522546e+00,	2.961497e+00,	4.105837e+00
-7.871426e+00,	8.576161e+00,	9.539116e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+1.667896e-01,	3.373358e-01,	9.072010e-01,	1.740651e+00,	2.750948e+00,	3.691976e+00
+6.212731e+00,	9.640260e+00,	1.133677e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000291
-2nd lowest eigenvalue of the augmented Hessian = 0.083473
-3rd lowest eigenvalue of the augmented Hessian = 0.648605
-Calculated RFO step size                       = 0.032529
+Lowest eigenvalue of the augmented Hessian     = -0.000029
+2nd lowest eigenvalue of the augmented Hessian = 0.166816
+3rd lowest eigenvalue of the augmented Hessian = 0.337336
+Calculated RFO step size                       = 0.012601
+Trust radius is 0.300000
+Taking GDIIS step.
+Lowest eigenvalue of the augmented Hessian     = -0.000007
+2nd lowest eigenvalue of the augmented Hessian = 0.166794
+3rd lowest eigenvalue of the augmented Hessian = 0.337337
+Calculated RFO step size                       = 0.005505
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.939545)
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	1.741882e-02	1.345653e-03	-2.972234e-01		9.217641e-03	7.120887e-04	-1.572839e-01
-	Atom coordinates:	1	H	1.363313e+00	1.301588e+00	5.164836e-01		7.214340e-01	6.887709e-01	2.733113e-01
-	Atom coordinates:	2	H	-9.838047e-01	-9.813958e-01	1.202576e+00		-5.206070e-01	-5.193323e-01	6.363756e-01
-	Atom coordinates:	3	H	-1.404693e+00	9.452851e-01	-1.424514e+00		-7.433315e-01	5.002233e-01	-7.538205e-01
-	Atom coordinates:	4	H	1.007766e+00	-1.380207e+00	-1.452411e+00		5.332869e-01	-7.303740e-01	-7.685825e-01
+	Atom coordinates:	0	C	1.098660e-03	-2.442868e-02	-2.929678e-01		5.813857e-04	-1.292710e-02	-1.550319e-01
+	Atom coordinates:	1	H	1.339602e+00	1.300375e+00	4.952855e-01		7.088867e-01	6.881288e-01	2.620938e-01
+	Atom coordinates:	2	H	-9.720443e-01	-9.803320e-01	1.228193e+00		-5.143837e-01	-5.187694e-01	6.499317e-01
+	Atom coordinates:	3	H	-1.376822e+00	9.613052e-01	-1.431087e+00		-7.285827e-01	5.087008e-01	-7.572988e-01
+	Atom coordinates:	4	H	1.008166e+00	-1.370303e+00	-1.454512e+00		5.334984e-01	-7.251331e-01	-7.696948e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.194674e-02	-6.200916e-03	-2.952739e-01		6.321941e-03	-3.281383e-03	-1.562522e-01
+	Center of Mass:	7.535185e-04	-2.387830e-02	-2.923552e-01		3.987448e-04	-1.263585e-02	-1.547077e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.194822e-02	-6.198872e-03	-2.952745e-01		6.322725e-03	-3.280302e-03	-1.562525e-01
+	Center of Core:	7.536119e-04	-2.387845e-02	-2.923554e-01		3.987943e-04	-1.263593e-02	-1.547078e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.131490e+00	-3.078967e+01
-	Energy of MO:	1	occ	-5.081869e-01	-1.382858e+01
-	Energy of MO:	2	occ	-5.012811e-01	-1.364066e+01
-	Energy of MO:	3	occ	-4.965964e-01	-1.351318e+01
-	Energy of MO:	4	unocc	1.508854e-01	4.105834e+00
-	Energy of MO:	5	unocc	1.778022e-01	4.838284e+00
-	Energy of MO:	6	unocc	1.799653e-01	4.897144e+00
-	Energy of MO:	7	unocc	1.839509e-01	5.005599e+00
+	Energy of MO:	0	occ	-1.133788e+00	-3.085218e+01
+	Energy of MO:	1	occ	-5.048960e-01	-1.373903e+01
+	Energy of MO:	2	occ	-5.030753e-01	-1.368949e+01
+	Energy of MO:	3	occ	-5.000407e-01	-1.360691e+01
+	Energy of MO:	4	unocc	1.515796e-01	4.124724e+00
+	Energy of MO:	5	unocc	1.800004e-01	4.898099e+00
+	Energy of MO:	6	unocc	1.813283e-01	4.934235e+00
+	Energy of MO:	7	unocc	1.820930e-01	4.955044e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727143e+00	-1.830563e+02
+	Electronic energy(SCF):	-6.727423e+00	-1.830640e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.523596e+00	2.047291e+02
+	Core repulsion energy:	7.540386e+00	2.051860e+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):	2.540567e-02	2.462685e-02	-1.140719e-02	3.717598e-02		6.457479e-02	6.259521e-02	-2.899419e-02	9.449194e-02
+	Total Dipole moment(SCF):	2.213048e-03	-5.019711e-03	-2.536924e-03	6.044093e-03		5.625009e-03	-1.275883e-02	-6.448218e-03	1.536255e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	6.873498e-02	8.438248e-02	-2.684359e-02	1.120958e-01		1.747069e-01	2.144789e-01	-6.822962e-02	2.849193e-01
+	Electronic Dipole moment(SCF):	4.945965e-03	-9.377717e-03	-7.387466e-03	1.292203e-02		1.257139e-02	-2.383578e-02	-1.877707e-02	3.284453e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-4.332930e-02	-5.975563e-02	1.543640e-02	7.540853e-02		-1.101321e-01	-1.518837e-01	3.923543e-02	1.916694e-01
+	Core Dipole moment:		-2.732916e-03	4.358007e-03	4.850543e-03	7.070277e-03		-6.946381e-03	1.107695e-02	1.232885e-02	1.797086e-02
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.473874e-01
-	Mulliken charge:	1	H	1.000000e+00	9.105087e-02
-	Mulliken charge:	2	H	1.000000e+00	8.246644e-02
-	Mulliken charge:	3	H	1.000000e+00	8.741727e-02
-	Mulliken charge:	4	H	1.000000e+00	8.645278e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466000e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.637106e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.650223e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.646391e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.726279e-02
 
 
-actual energy change          = -2.022812e-04
-expected energy change        = -1.453586e-04
-actual/expected energy change = 1.391601
+actual energy change          = -1.783516e-05
+expected energy change        = -3.419915e-06
+actual/expected energy change = 1.251050
 
 	====== Optimization Logs ======
-	Energy difference:  -2.022812e-04 [a.u.]
-	Max gradient:  1.380882e-02 [a.u.]
-	Rms gradient:  5.021262e-03 [a.u.]
+	Energy difference:  -1.783516e-05 [a.u.]
+	Max gradient:  1.318903e-03 [a.u.]
+	Rms gradient:  6.769443e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 19
 
 Eigenvalues of the raw Hessian:
-9.752795e-02,	4.657519e-01,	8.941162e-01,	1.189510e+00,	2.695199e+00,	4.112567e+00
-7.864489e+00,	8.521290e+00,	9.538668e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+1.325894e-01,	2.834516e-01,	8.660369e-01,	1.736766e+00,	2.672460e+00,	3.690289e+00
+5.911699e+00,	9.643846e+00,	1.136012e+01,	9.716477e+01,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-9.820366e-02,	4.813072e-01,	9.385951e-01,	1.193616e+00,	2.710009e+00,	4.112883e+00
-7.901427e+00,	8.539989e+00,	9.547549e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+3.551851e-01,	2.896411e-01,	9.230030e-01,	1.739694e+00,	2.758614e+00,	3.692257e+00
+6.168232e+00,	9.651297e+00,	1.136949e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000174
-2nd lowest eigenvalue of the augmented Hessian = 0.098210
-3rd lowest eigenvalue of the augmented Hessian = 0.481432
-Calculated RFO step size                       = 0.018783
+Lowest eigenvalue of the augmented Hessian     = -0.000002
+2nd lowest eigenvalue of the augmented Hessian = 0.289641
+3rd lowest eigenvalue of the augmented Hessian = 0.355181
+Calculated RFO step size                       = 0.000969
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.642212)
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.595734)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.381004)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.437093)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.139160)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	9.441808e-03	-9.178642e-03	-2.992216e-01		4.996389e-03	-4.857128e-03	-1.583412e-01
-	Atom coordinates:	1	H	1.359411e+00	1.302579e+00	5.174076e-01		7.193694e-01	6.892952e-01	2.738003e-01
-	Atom coordinates:	2	H	-9.785482e-01	-9.795226e-01	1.208956e+00		-5.178254e-01	-5.183410e-01	6.397519e-01
-	Atom coordinates:	3	H	-1.400388e+00	9.520915e-01	-1.427656e+00		-7.410534e-01	5.038251e-01	-7.554830e-01
-	Atom coordinates:	4	H	1.010083e+00	-1.379353e+00	-1.454575e+00		5.345130e-01	-7.299221e-01	-7.697280e-01
+	Atom coordinates:	0	C	9.180091e-04	-2.444685e-02	-2.930226e-01		4.857895e-04	-1.293672e-02	-1.550609e-01
+	Atom coordinates:	1	H	1.339305e+00	1.300540e+00	4.954122e-01		7.087298e-01	6.882161e-01	2.621609e-01
+	Atom coordinates:	2	H	-9.715769e-01	-9.805603e-01	1.228324e+00		-5.141363e-01	-5.188901e-01	6.500010e-01
+	Atom coordinates:	3	H	-1.376380e+00	9.614505e-01	-1.431355e+00		-7.283488e-01	5.087777e-01	-7.574405e-01
+	Atom coordinates:	4	H	1.007733e+00	-1.370367e+00	-1.454447e+00		5.332695e-01	-7.251669e-01	-7.696604e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	6.475687e-03	-1.341903e-02	-2.966444e-01		3.426786e-03	-7.101044e-03	-1.569775e-01
+	Center of Mass:	6.296188e-04	-2.389077e-02	-2.923928e-01		3.331799e-04	-1.264245e-02	-1.547276e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	6.476490e-03	-1.341788e-02	-2.966451e-01		3.427211e-03	-7.100436e-03	-1.569778e-01
+	Center of Core:	6.296968e-04	-2.389092e-02	-2.923930e-01		3.332212e-04	-1.264253e-02	-1.547277e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.131216e+00	-3.078221e+01
-	Energy of MO:	1	occ	-5.064876e-01	-1.378234e+01
-	Energy of MO:	2	occ	-5.018234e-01	-1.365542e+01
-	Energy of MO:	3	occ	-4.976295e-01	-1.354130e+01
-	Energy of MO:	4	unocc	1.508307e-01	4.104345e+00
-	Energy of MO:	5	unocc	1.786333e-01	4.860898e+00
-	Energy of MO:	6	unocc	1.803332e-01	4.907156e+00
-	Energy of MO:	7	unocc	1.826885e-01	4.971246e+00
+	Energy of MO:	0	occ	-1.133819e+00	-3.085303e+01
+	Energy of MO:	1	occ	-5.048287e-01	-1.373720e+01
+	Energy of MO:	2	occ	-5.031140e-01	-1.369054e+01
+	Energy of MO:	3	occ	-5.000940e-01	-1.360836e+01
+	Energy of MO:	4	unocc	1.515882e-01	4.124959e+00
+	Energy of MO:	5	unocc	1.800261e-01	4.898799e+00
+	Energy of MO:	6	unocc	1.813472e-01	4.934749e+00
+	Energy of MO:	7	unocc	1.820695e-01	4.954404e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727265e+00	-1.830597e+02
+	Electronic energy(SCF):	-6.727424e+00	-1.830640e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.521641e+00	2.046759e+02
+	Core repulsion energy:	7.540611e+00	2.051921e+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):	2.194936e-02	2.006573e-02	-1.333164e-02	3.259050e-02		5.578971e-02	5.100201e-02	-3.388566e-02	8.283680e-02
+	Total Dipole moment(SCF):	2.106653e-03	-4.939128e-03	-2.411583e-03	5.886316e-03		5.354580e-03	-1.255401e-02	-6.129635e-03	1.496152e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	4.543585e-02	5.364218e-02	-3.373848e-02	7.797555e-02		1.154864e-01	1.363449e-01	-8.575469e-02	1.981941e-01
+	Electronic Dipole moment(SCF):	4.390201e-03	-9.342352e-03	-7.398489e-03	1.270004e-02		1.115878e-02	-2.374589e-02	-1.880509e-02	3.228029e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-2.348650e-02	-3.357645e-02	2.040684e-02	4.577590e-02		-5.969673e-02	-8.534285e-02	5.186903e-02	1.163508e-01
+	Core Dipole moment:		-2.283547e-03	4.403223e-03	4.986906e-03	7.033647e-03		-5.804200e-03	1.119188e-02	1.267545e-02	1.787775e-02
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.473120e-01
-	Mulliken charge:	1	H	1.000000e+00	8.929393e-02
-	Mulliken charge:	2	H	1.000000e+00	8.339277e-02
-	Mulliken charge:	3	H	1.000000e+00	8.756021e-02
-	Mulliken charge:	4	H	1.000000e+00	8.706509e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.465898e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.635373e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.651077e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.647904e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.724629e-02
 
 
-actual energy change          = -1.228009e-04
-expected energy change        = -8.710775e-05
-actual/expected energy change = 1.409759
+actual energy change          = -1.490839e-06
+expected energy change        = -7.699636e-07
+actual/expected energy change = 1.936246
 
 	====== Optimization Logs ======
-	Energy difference:  -1.228009e-04 [a.u.]
-	Max gradient:  8.624533e-03 [a.u.]
-	Rms gradient:  3.103141e-03 [a.u.]
+	Energy difference:  -1.490839e-06 [a.u.]
+	Max gradient:  1.350123e-03 [a.u.]
+	Rms gradient:  7.482216e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 20
 
 Eigenvalues of the raw Hessian:
-1.047843e-01,	2.309975e-01,	9.954997e-01,	1.351022e+00,	2.619858e+00,	4.101919e+00
-7.897074e+00,	8.493195e+00,	9.535430e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+9.157574e-02,	3.571761e-01,	6.020162e-01,	1.599110e+00,	2.086541e+00,	2.844872e+00
+3.727834e+00,	9.448093e+00,	1.102833e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-1.064824e-01,	2.318205e-01,	1.003358e+00,	1.352364e+00,	2.633181e+00,	4.103043e+00
-7.910160e+00,	8.499010e+00,	9.546635e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+9.157594e-02,	3.571953e-01,	6.020224e-01,	1.599119e+00,	2.086543e+00,	2.844875e+00
+3.727880e+00,	9.448095e+00,	1.102837e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000112
-2nd lowest eigenvalue of the augmented Hessian = 0.106483
-3rd lowest eigenvalue of the augmented Hessian = 0.231920
-Calculated RFO step size                       = 0.021125
+Lowest eigenvalue of the augmented Hessian     = -0.000028
+2nd lowest eigenvalue of the augmented Hessian = 0.091599
+3rd lowest eigenvalue of the augmented Hessian = 0.357195
+Calculated RFO step size                       = 0.016093
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.789682)
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.466442)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.176627)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.386828)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.992265)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	2.304299e-03	-1.909135e-02	-2.984016e-01		1.219382e-03	-1.010271e-02	-1.579073e-01
-	Atom coordinates:	1	H	1.354654e+00	1.303090e+00	5.095462e-01		7.168521e-01	6.895655e-01	2.696402e-01
-	Atom coordinates:	2	H	-9.779657e-01	-9.824593e-01	1.215505e+00		-5.175172e-01	-5.198951e-01	6.432177e-01
-	Atom coordinates:	3	H	-1.393001e+00	9.608114e-01	-1.427952e+00		-7.371442e-01	5.084395e-01	-7.556398e-01
-	Atom coordinates:	4	H	1.014008e+00	-1.375734e+00	-1.453787e+00		5.365899e-01	-7.280072e-01	-7.693108e-01
+	Atom coordinates:	0	C	-1.906585e-03	-2.465445e-02	-2.932567e-01		-1.008921e-03	-1.304657e-02	-1.551848e-01
+	Atom coordinates:	1	H	1.334466e+00	1.303819e+00	4.972084e-01		7.061690e-01	6.899511e-01	2.631113e-01
+	Atom coordinates:	2	H	-9.641330e-01	-9.850777e-01	1.230869e+00		-5.101972e-01	-5.212807e-01	6.513479e-01
+	Atom coordinates:	3	H	-1.369489e+00	9.648037e-01	-1.436229e+00		-7.247023e-01	5.105521e-01	-7.600196e-01
+	Atom coordinates:	4	H	1.001063e+00	-1.372274e+00	-1.453681e+00		5.297395e-01	-7.261760e-01	-7.692549e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	1.580409e-03	-2.021768e-02	-2.960820e-01		8.363164e-04	-1.069874e-02	-1.566799e-01
+	Center of Mass:	-1.307636e-03	-2.403315e-02	-2.925534e-01		-6.919710e-04	-1.271779e-02	-1.548126e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	1.580605e-03	-2.021738e-02	-2.960827e-01		8.364201e-04	-1.069857e-02	-1.566802e-01
+	Center of Core:	-1.307798e-03	-2.403332e-02	-2.925536e-01		-6.920568e-04	-1.271788e-02	-1.548127e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.131376e+00	-3.078656e+01
-	Energy of MO:	1	occ	-5.056440e-01	-1.375938e+01
-	Energy of MO:	2	occ	-5.017496e-01	-1.365341e+01
-	Energy of MO:	3	occ	-4.987399e-01	-1.357151e+01
-	Energy of MO:	4	unocc	1.509095e-01	4.106488e+00
-	Energy of MO:	5	unocc	1.791510e-01	4.874987e+00
-	Energy of MO:	6	unocc	1.804575e-01	4.910538e+00
-	Energy of MO:	7	unocc	1.822023e-01	4.958017e+00
+	Energy of MO:	0	occ	-1.134054e+00	-3.085942e+01
+	Energy of MO:	1	occ	-5.038379e-01	-1.371024e+01
+	Energy of MO:	2	occ	-5.034759e-01	-1.370039e+01
+	Energy of MO:	3	occ	-5.009134e-01	-1.363066e+01
+	Energy of MO:	4	unocc	1.516552e-01	4.126781e+00
+	Energy of MO:	5	unocc	1.803409e-01	4.907364e+00
+	Energy of MO:	6	unocc	1.815999e-01	4.941624e+00
+	Energy of MO:	7	unocc	1.816641e-01	4.943372e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727343e+00	-1.830618e+02
+	Electronic energy(SCF):	-6.727441e+00	-1.830645e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.522854e+00	2.047089e+02
+	Core repulsion energy:	7.542312e+00	2.052384e+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):	1.370732e-02	1.093303e-02	-9.891876e-03	2.013134e-02		3.484055e-02	2.778900e-02	-2.514265e-02	5.116878e-02
+	Total Dipole moment(SCF):	-4.099054e-05	-3.939686e-03	-6.123945e-04	3.987208e-03		-1.041876e-04	-1.001368e-02	-1.556552e-03	1.013447e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	1.943927e-02	1.985163e-02	-2.825912e-02	3.963016e-02		4.940969e-02	5.045781e-02	-7.182752e-02	1.007298e-01
+	Electronic Dipole moment(SCF):	-4.783619e-03	-8.859298e-03	-6.181649e-03	1.181452e-02		-1.215875e-02	-2.251809e-02	-1.571219e-02	3.002953e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-5.731943e-03	-8.918598e-03	1.836724e-02	2.120736e-02		-1.456915e-02	-2.266882e-02	4.668488e-02	5.390374e-02
+	Core Dipole moment:		4.742629e-03	4.919613e-03	5.569255e-03	8.815425e-03		1.205456e-02	1.250441e-02	1.415564e-02	2.240658e-02
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.471692e-01
-	Mulliken charge:	1	H	1.000000e+00	8.752521e-02
-	Mulliken charge:	2	H	1.000000e+00	8.489339e-02
-	Mulliken charge:	3	H	1.000000e+00	8.738695e-02
-	Mulliken charge:	4	H	1.000000e+00	8.736366e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.464954e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.610103e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.672123e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.671349e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.695963e-02
 
 
-actual energy change          = -7.745758e-05
-expected energy change        = -5.588858e-05
-actual/expected energy change = 1.385928
+actual energy change          = -1.697646e-05
+expected energy change        = -1.406886e-05
+actual/expected energy change = 1.206669
 
 	====== Optimization Logs ======
-	Energy difference:  -7.745758e-05 [a.u.]
-	Max gradient:  3.172053e-03 [a.u.]
-	Rms gradient:  1.897226e-03 [a.u.]
+	Energy difference:  -1.697646e-05 [a.u.]
+	Max gradient:  1.342642e-03 [a.u.]
+	Rms gradient:  7.479773e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 21
 
 Eigenvalues of the raw Hessian:
-1.037291e-01,	1.371872e-01,	9.683058e-01,	1.542244e+00,	2.615760e+00,	4.030879e+00
-7.906226e+00,	8.461119e+00,	9.514417e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.010670e-02,	3.574026e-01,	5.633410e-01,	1.542836e+00,	2.089807e+00,	2.849181e+00
+3.727397e+00,	9.448332e+00,	1.102757e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-1.125203e-01,	1.394840e-01,	9.716679e-01,	1.552439e+00,	2.623054e+00,	4.033125e+00
-7.911979e+00,	8.467722e+00,	9.535779e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.012314e-02,	3.627883e-01,	5.651037e-01,	1.545662e+00,	2.090236e+00,	2.850295e+00
+3.741066e+00,	9.448959e+00,	1.103661e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000066
-2nd lowest eigenvalue of the augmented Hessian = 0.112526
-3rd lowest eigenvalue of the augmented Hessian = 0.139526
-Calculated RFO step size                       = 0.019076
+Lowest eigenvalue of the augmented Hessian     = -0.000007
+2nd lowest eigenvalue of the augmented Hessian = 0.080125
+3rd lowest eigenvalue of the augmented Hessian = 0.362788
+Calculated RFO step size                       = 0.005573
+Trust radius is 0.300000
+Taking GDIIS step.
+Lowest eigenvalue of the augmented Hessian     = -0.000005
+2nd lowest eigenvalue of the augmented Hessian = 0.080125
+3rd lowest eigenvalue of the augmented Hessian = 0.362789
+Calculated RFO step size                       = 0.005170
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.960237)
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.753780e-03	-2.528205e-02	-2.965100e-01		-9.280604e-04	-1.337869e-02	-1.569063e-01
-	Atom coordinates:	1	H	1.348286e+00	1.302196e+00	5.011933e-01		7.134824e-01	6.890924e-01	2.652201e-01
-	Atom coordinates:	2	H	-9.780627e-01	-9.860537e-01	1.222405e+00		-5.175685e-01	-5.217971e-01	6.468689e-01
-	Atom coordinates:	3	H	-1.384955e+00	9.678414e-01	-1.428476e+00		-7.328866e-01	5.121596e-01	-7.559172e-01
-	Atom coordinates:	4	H	1.016485e+00	-1.372085e+00	-1.453701e+00		5.379007e-01	-7.260762e-01	-7.692655e-01
+	Atom coordinates:	0	C	-2.541481e-03	-2.424753e-02	-2.913489e-01		-1.344894e-03	-1.283124e-02	-1.541752e-01
+	Atom coordinates:	1	H	1.332850e+00	1.307808e+00	4.969058e-01		7.053136e-01	6.920621e-01	2.629512e-01
+	Atom coordinates:	2	H	-9.616022e-01	-9.903083e-01	1.232612e+00		-5.088579e-01	-5.240486e-01	6.522701e-01
+	Atom coordinates:	3	H	-1.367853e+00	9.696805e-01	-1.439735e+00		-7.238366e-01	5.131328e-01	-7.618750e-01
+	Atom coordinates:	4	H	9.991471e-01	-1.376316e+00	-1.453523e+00		5.287259e-01	-7.283152e-01	-7.691712e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.202834e-03	-2.446359e-02	-2.947846e-01		-6.365124e-04	-1.294558e-02	-1.559933e-01
+	Center of Mass:	-1.743081e-03	-2.375406e-02	-2.912449e-01		-9.223988e-04	-1.257011e-02	-1.541202e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.202983e-03	-2.446381e-02	-2.947851e-01		-6.365914e-04	-1.294569e-02	-1.559936e-01
+	Center of Core:	-1.743297e-03	-2.375420e-02	-2.912449e-01		-9.225132e-04	-1.257018e-02	-1.541202e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.131752e+00	-3.079679e+01
-	Energy of MO:	1	occ	-5.053319e-01	-1.375089e+01
-	Energy of MO:	2	occ	-5.016567e-01	-1.365088e+01
-	Energy of MO:	3	occ	-4.994639e-01	-1.359121e+01
-	Energy of MO:	4	unocc	1.510365e-01	4.109945e+00
-	Energy of MO:	5	unocc	1.793702e-01	4.880951e+00
-	Energy of MO:	6	unocc	1.805483e-01	4.913008e+00
-	Energy of MO:	7	unocc	1.821467e-01	4.956504e+00
+	Energy of MO:	0	occ	-1.133247e+00	-3.083747e+01
+	Energy of MO:	1	occ	-5.035557e-01	-1.370256e+01
+	Energy of MO:	2	occ	-5.026263e-01	-1.367727e+01
+	Energy of MO:	3	occ	-5.014387e-01	-1.364495e+01
+	Energy of MO:	4	unocc	1.514459e-01	4.121087e+00
+	Energy of MO:	5	unocc	1.805060e-01	4.911856e+00
+	Energy of MO:	6	unocc	1.810765e-01	4.927383e+00
+	Energy of MO:	7	unocc	1.814946e-01	4.938759e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727389e+00	-1.830630e+02
+	Electronic energy(SCF):	-6.727456e+00	-1.830649e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.525603e+00	2.047837e+02
+	Core repulsion energy:	7.536446e+00	2.050788e+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):	4.667310e-03	5.962584e-04	-5.717029e-03	7.404305e-03		1.186312e-02	1.515538e-03	-1.453124e-02	1.881987e-02
+	Total Dipole moment(SCF):	-1.892956e-03	-3.643772e-03	-4.829856e-04	4.134445e-03		-4.811416e-03	-9.261547e-03	-1.227627e-03	1.050871e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	3.047831e-04	-5.884521e-03	-1.937872e-02	2.025476e-02		7.746815e-04	-1.495696e-02	-4.925581e-02	5.148248e-02
+	Electronic Dipole moment(SCF):	-8.214890e-03	-7.551182e-03	-1.306539e-03	1.123440e-02		-2.088017e-02	-1.919319e-02	-3.320891e-03	2.855501e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		4.362527e-03	6.480780e-03	1.366169e-02	1.573766e-02		1.108844e-02	1.647250e-02	3.472457e-02	4.000116e-02
+	Core Dipole moment:		6.321934e-03	3.907410e-03	8.235530e-04	7.477496e-03		1.606876e-02	9.931647e-03	2.093263e-03	1.900590e-02
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.470426e-01
-	Mulliken charge:	1	H	1.000000e+00	8.626057e-02
-	Mulliken charge:	2	H	1.000000e+00	8.619568e-02
-	Mulliken charge:	3	H	1.000000e+00	8.711374e-02
-	Mulliken charge:	4	H	1.000000e+00	8.747259e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466467e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.615313e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.696953e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.677228e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.675174e-02
 
 
-actual energy change          = -4.638661e-05
-expected energy change        = -3.289081e-05
-actual/expected energy change = 1.410321
+actual energy change          = -1.494535e-05
+expected energy change        = -2.291855e-06
+actual/expected energy change = 1.434923
 
 	====== Optimization Logs ======
-	Energy difference:  -4.638661e-05 [a.u.]
-	Max gradient:  3.754703e-03 [a.u.]
-	Rms gradient:  1.734456e-03 [a.u.]
+	Energy difference:  -1.494535e-05 [a.u.]
+	Max gradient:  7.655377e-04 [a.u.]
+	Rms gradient:  4.333216e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 22
 
 Eigenvalues of the raw Hessian:
-1.054121e-01,	1.160343e-01,	8.893697e-01,	1.350958e+00,	2.617742e+00,	3.879658e+00
-7.903997e+00,	8.434193e+00,	9.494764e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+7.726944e-02,	2.699070e-01,	3.743027e-01,	8.633592e-01,	1.676156e+00,	2.772882e+00
+3.743542e+00,	9.337343e+00,	1.090331e+01,	9.924260e+02,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-1.055063e-01,	1.312494e-01,	8.896443e-01,	1.358515e+00,	2.620562e+00,	3.882263e+00
-7.907617e+00,	8.437802e+00,	9.510346e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+7.802397e-02,	2.765662e-01,	3.756509e-01,	8.724166e-01,	1.677072e+00,	2.774480e+00
+3.749270e+00,	9.338626e+00,	1.090913e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000039
-2nd lowest eigenvalue of the augmented Hessian = 0.105526
-3rd lowest eigenvalue of the augmented Hessian = 0.131250
-Calculated RFO step size                       = 0.014180
+Lowest eigenvalue of the augmented Hessian     = -0.000005
+2nd lowest eigenvalue of the augmented Hessian = 0.078025
+3rd lowest eigenvalue of the augmented Hessian = 0.276569
+Calculated RFO step size                       = 0.004567
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.948395)
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.366513)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.202895)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.291787)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.842665)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-2.932328e-03	-2.767962e-02	-2.944621e-01		-1.551721e-03	-1.464743e-02	-1.558226e-01
-	Atom coordinates:	1	H	1.341719e+00	1.300395e+00	4.956512e-01		7.100071e-01	6.881396e-01	2.622873e-01
-	Atom coordinates:	2	H	-9.775082e-01	-9.885095e-01	1.228250e+00		-5.172750e-01	-5.230967e-01	6.499618e-01
-	Atom coordinates:	3	H	-1.378181e+00	9.719336e-01	-1.429740e+00		-7.293018e-01	5.143251e-01	-7.565857e-01
-	Atom coordinates:	4	H	1.016902e+00	-1.369523e+00	-1.454788e+00		5.381215e-01	-7.247205e-01	-7.698407e-01
+	Atom coordinates:	0	C	-2.150043e-03	-2.352003e-02	-2.907336e-01		-1.137754e-03	-1.244626e-02	-1.538496e-01
+	Atom coordinates:	1	H	1.333101e+00	1.309816e+00	4.965972e-01		7.054466e-01	6.931248e-01	2.627879e-01
+	Atom coordinates:	2	H	-9.611856e-01	-9.927748e-01	1.232026e+00		-5.086375e-01	-5.253538e-01	6.519602e-01
+	Atom coordinates:	3	H	-1.368133e+00	9.714001e-01	-1.440424e+00		-7.239850e-01	5.140428e-01	-7.622397e-01
+	Atom coordinates:	4	H	9.983680e-01	-1.378305e+00	-1.452555e+00		5.283136e-01	-7.293675e-01	-7.686588e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-2.011144e-03	-2.610797e-02	-2.933801e-01		-1.064252e-03	-1.381574e-02	-1.552501e-01
+	Center of Mass:	-1.474612e-03	-2.325510e-02	-2.908229e-01		-7.803310e-04	-1.230607e-02	-1.538968e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-2.011393e-03	-2.610840e-02	-2.933804e-01		-1.064384e-03	-1.381597e-02	-1.552502e-01
+	Center of Core:	-1.474795e-03	-2.325517e-02	-2.908228e-01		-7.804278e-04	-1.230611e-02	-1.538968e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.132215e+00	-3.080939e+01
-	Energy of MO:	1	occ	-5.050300e-01	-1.374267e+01
-	Energy of MO:	2	occ	-5.018632e-01	-1.365650e+01
-	Energy of MO:	3	occ	-4.999187e-01	-1.360359e+01
-	Energy of MO:	4	unocc	1.511638e-01	4.113409e+00
-	Energy of MO:	5	unocc	1.796831e-01	4.889465e+00
-	Energy of MO:	6	unocc	1.806628e-01	4.916123e+00
-	Energy of MO:	7	unocc	1.820301e-01	4.953329e+00
+	Energy of MO:	0	occ	-1.132913e+00	-3.082838e+01
+	Energy of MO:	1	occ	-5.032930e-01	-1.369541e+01
+	Energy of MO:	2	occ	-5.023773e-01	-1.367049e+01
+	Energy of MO:	3	occ	-5.016987e-01	-1.365203e+01
+	Energy of MO:	4	unocc	1.513591e-01	4.118724e+00
+	Energy of MO:	5	unocc	1.805920e-01	4.914198e+00
+	Energy of MO:	6	unocc	1.809198e-01	4.923117e+00
+	Energy of MO:	7	unocc	1.813460e-01	4.934715e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727414e+00	-1.830637e+02
+	Electronic energy(SCF):	-6.727460e+00	-1.830650e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.528956e+00	2.048750e+02
+	Core repulsion energy:	7.534016e+00	2.050127e+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):	-2.455663e-03	-8.011044e-03	-2.709466e-03	8.806152e-03		-6.241673e-03	-2.036205e-02	-6.886777e-03	2.238301e-02
+	Total Dipole moment(SCF):	-1.932023e-03	-2.375826e-03	-4.414134e-04	3.093883e-03		-4.910713e-03	-6.038750e-03	-1.121961e-03	7.863867e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-9.749827e-03	-2.045578e-02	-1.127715e-02	2.531150e-02		-2.478159e-02	-5.199342e-02	-2.866366e-02	6.433544e-02
+	Electronic Dipole moment(SCF):	-7.280254e-03	-4.473565e-03	2.657292e-04	8.549005e-03		-1.850456e-02	-1.137067e-02	6.754163e-04	2.172941e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		7.294164e-03	1.244474e-02	8.567684e-03	1.677741e-02		1.853992e-02	3.163137e-02	2.177689e-02	4.264394e-02
+	Core Dipole moment:		5.348231e-03	2.097739e-03	-7.071426e-04	5.788275e-03		1.359385e-02	5.331921e-03	-1.797378e-03	1.471233e-02
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.469287e-01
-	Mulliken charge:	1	H	1.000000e+00	8.559729e-02
-	Mulliken charge:	2	H	1.000000e+00	8.702430e-02
-	Mulliken charge:	3	H	1.000000e+00	8.684753e-02
-	Mulliken charge:	4	H	1.000000e+00	8.745955e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.467093e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.631859e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.694784e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.679302e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.664985e-02
 
 
-actual energy change          = -2.475952e-05
-expected energy change        = -1.945304e-05
-actual/expected energy change = 1.272784
+actual energy change          = -3.458361e-06
+expected energy change        = -2.466723e-06
+actual/expected energy change = 1.402006
 
 	====== Optimization Logs ======
-	Energy difference:  -2.475952e-05 [a.u.]
-	Max gradient:  3.065340e-03 [a.u.]
-	Rms gradient:  1.501277e-03 [a.u.]
+	Energy difference:  -3.458361e-06 [a.u.]
+	Max gradient:  1.103017e-03 [a.u.]
+	Rms gradient:  4.288437e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 23
 
 Eigenvalues of the raw Hessian:
-1.089712e-01,	1.377786e-01,	7.271279e-01,	1.164880e+00,	2.634575e+00,	3.742306e+00
-7.875200e+00,	8.405720e+00,	9.486846e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+7.829087e-02,	1.559709e-01,	3.773629e-01,	1.000601e+00,	1.632996e+00,	2.635321e+00
+3.747770e+00,	9.264914e+00,	1.090486e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-1.108262e-01,	1.471150e-01,	7.274559e-01,	1.166935e+00,	2.635296e+00,	3.744181e+00
-7.877568e+00,	8.406959e+00,	9.493707e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+7.838271e-02,	1.560923e-01,	3.775119e-01,	1.000701e+00,	1.633179e+00,	2.635859e+00
+3.748478e+00,	9.265221e+00,	1.090507e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000010
-2nd lowest eigenvalue of the augmented Hessian = 0.110828
-3rd lowest eigenvalue of the augmented Hessian = 0.147115
-Calculated RFO step size                       = 0.004949
+Lowest eigenvalue of the augmented Hessian     = -0.000003
+2nd lowest eigenvalue of the augmented Hessian = 0.078383
+3rd lowest eigenvalue of the augmented Hessian = 0.156095
+Calculated RFO step size                       = 0.004443
+Trust radius is 0.300000
+Taking GDIIS step.
+Lowest eigenvalue of the augmented Hessian     = -0.000001
+2nd lowest eigenvalue of the augmented Hessian = 0.078383
+3rd lowest eigenvalue of the augmented Hessian = 0.156092
+Calculated RFO step size                       = 0.002546
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.692285)
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-2.122806e-03	-2.695653e-02	-2.936496e-01		-1.123340e-03	-1.426478e-02	-1.553927e-01
-	Atom coordinates:	1	H	1.338877e+00	1.299248e+00	4.955227e-01		7.085031e-01	6.875324e-01	2.622193e-01
-	Atom coordinates:	2	H	-9.763394e-01	-9.885018e-01	1.229944e+00		-5.166566e-01	-5.230926e-01	6.508585e-01
-	Atom coordinates:	3	H	-1.376072e+00	9.719308e-01	-1.430923e+00		-7.281858e-01	5.143236e-01	-7.572120e-01
-	Atom coordinates:	4	H	1.015657e+00	-1.369104e+00	-1.455983e+00		5.374627e-01	-7.244986e-01	-7.704732e-01
+	Atom coordinates:	0	C	-3.761630e-04	-2.141071e-02	-2.911776e-01		-1.990569e-04	-1.133006e-02	-1.540845e-01
+	Atom coordinates:	1	H	1.335050e+00	1.312309e+00	4.960581e-01		7.064781e-01	6.944439e-01	2.625026e-01
+	Atom coordinates:	2	H	-9.615200e-01	-9.956835e-01	1.227866e+00		-5.088145e-01	-5.268930e-01	6.497588e-01
+	Atom coordinates:	3	H	-1.369746e+00	9.717119e-01	-1.439018e+00		-7.248384e-01	5.142078e-01	-7.614953e-01
+	Atom coordinates:	4	H	9.965922e-01	-1.380310e+00	-1.448818e+00		5.273739e-01	-7.304286e-01	-7.666816e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.455932e-03	-2.561204e-02	-2.928228e-01		-7.704458e-04	-1.355331e-02	-1.549552e-01
+	Center of Mass:	-2.579923e-04	-2.180843e-02	-2.911274e-01		-1.365236e-04	-1.154052e-02	-1.540580e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.456112e-03	-2.561240e-02	-2.928231e-01		-7.705413e-04	-1.355350e-02	-1.549553e-01
+	Center of Core:	-2.580243e-04	-2.180832e-02	-2.911274e-01		-1.365406e-04	-1.154046e-02	-1.540580e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.132483e+00	-3.081667e+01
-	Energy of MO:	1	occ	-5.047796e-01	-1.373586e+01
-	Energy of MO:	2	occ	-5.021557e-01	-1.366446e+01
-	Energy of MO:	3	occ	-5.000819e-01	-1.360803e+01
-	Energy of MO:	4	unocc	1.512319e-01	4.115261e+00
-	Energy of MO:	5	unocc	1.798626e-01	4.894349e+00
-	Energy of MO:	6	unocc	1.807933e-01	4.919674e+00
-	Energy of MO:	7	unocc	1.819042e-01	4.949905e+00
+	Energy of MO:	0	occ	-1.132920e+00	-3.082857e+01
+	Energy of MO:	1	occ	-5.028480e-01	-1.368330e+01
+	Energy of MO:	2	occ	-5.023787e-01	-1.367053e+01
+	Energy of MO:	3	occ	-5.021501e-01	-1.366431e+01
+	Energy of MO:	4	unocc	1.513620e-01	4.118804e+00
+	Energy of MO:	5	unocc	1.808182e-01	4.920354e+00
+	Energy of MO:	6	unocc	1.809041e-01	4.922691e+00
+	Energy of MO:	7	unocc	1.811418e-01	4.929159e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727421e+00	-1.830639e+02
+	Electronic energy(SCF):	-6.727463e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.530895e+00	2.049277e+02
+	Core repulsion energy:	7.534068e+00	2.050141e+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):	-4.002970e-03	-1.017801e-02	-2.468736e-03	1.121206e-02		-1.017454e-02	-2.586993e-02	-6.274902e-03	2.849822e-02
+	Total Dipole moment(SCF):	-9.515196e-05	2.048759e-03	4.644217e-05	2.051493e-03		-2.418522e-04	5.207426e-03	1.180442e-04	5.214376e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-9.283449e-03	-2.082406e-02	-9.015270e-03	2.451732e-02		-2.359618e-02	-5.292949e-02	-2.291454e-02	6.231682e-02
+	Electronic Dipole moment(SCF):	-1.030857e-03	5.197932e-03	-3.509103e-04	5.310772e-03		-2.620179e-03	1.321183e-02	-8.919252e-04	1.349864e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		5.280479e-03	1.064605e-02	6.546534e-03	1.356757e-02		1.342164e-02	2.705956e-02	1.663963e-02	3.448532e-02
+	Core Dipole moment:		9.357054e-04	-3.149173e-03	3.973525e-04	3.309188e-03		2.378326e-03	-8.004401e-03	1.009969e-03	8.411118e-03
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.468639e-01
-	Mulliken charge:	1	H	1.000000e+00	8.560980e-02
-	Mulliken charge:	2	H	1.000000e+00	8.709429e-02
-	Mulliken charge:	3	H	1.000000e+00	8.675118e-02
-	Mulliken charge:	4	H	1.000000e+00	8.740858e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.467015e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.680059e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.656908e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.683517e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.649666e-02
 
 
-actual energy change          = -7.074231e-06
-expected energy change        = -5.214247e-06
-actual/expected energy change = 1.356712
+actual energy change          = -3.821128e-06
+expected energy change        = -3.780552e-07
+actual/expected energy change = 1.267018
 
 	====== Optimization Logs ======
-	Energy difference:  -7.074231e-06 [a.u.]
-	Max gradient:  1.685177e-03 [a.u.]
-	Rms gradient:  9.783270e-04 [a.u.]
+	Energy difference:  -3.821128e-06 [a.u.]
+	Max gradient:  3.141236e-04 [a.u.]
+	Rms gradient:  1.762282e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 24
 
 Eigenvalues of the raw Hessian:
-1.093559e-01,	1.432150e-01,	5.592013e-01,	1.119048e+00,	2.647366e+00,	3.541171e+00
-7.605849e+00,	8.345021e+00,	9.487138e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+7.995541e-02,	9.584824e-02,	3.266228e-01,	8.177650e-01,	1.496840e+00,	2.476141e+00
+3.727043e+00,	9.161862e+00,	1.090562e+01,	8.266259e+02,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-1.094140e-01,	1.445599e-01,	5.592727e-01,	1.119261e+00,	2.647413e+00,	3.541432e+00
-7.606205e+00,	8.345233e+00,	9.487649e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.205360e-02,	1.334563e-01,	3.468298e-01,	8.390938e-01,	1.511754e+00,	2.502597e+00
+3.729876e+00,	9.185864e+00,	1.090677e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000005
-2nd lowest eigenvalue of the augmented Hessian = 0.109415
-3rd lowest eigenvalue of the augmented Hessian = 0.144561
-Calculated RFO step size                       = 0.003961
+Lowest eigenvalue of the augmented Hessian     = -0.000000
+2nd lowest eigenvalue of the augmented Hessian = 0.082054
+3rd lowest eigenvalue of the augmented Hessian = 0.133456
+Calculated RFO step size                       = 0.000555
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.748724)
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.444289)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.172749)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.013561)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.534845)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.236936e-03	-2.599332e-02	-2.932942e-01		-6.545581e-04	-1.375507e-02	-1.552046e-01
-	Atom coordinates:	1	H	1.337414e+00	1.298579e+00	4.969222e-01		7.077290e-01	6.871784e-01	2.629599e-01
-	Atom coordinates:	2	H	-9.748458e-01	-9.877546e-01	1.230164e+00		-5.158662e-01	-5.226972e-01	6.509746e-01
-	Atom coordinates:	3	H	-1.375286e+00	9.709365e-01	-1.431991e+00		-7.277702e-01	5.137975e-01	-7.577768e-01
-	Atom coordinates:	4	H	1.013955e+00	-1.369151e+00	-1.456890e+00		5.365619e-01	-7.245236e-01	-7.709531e-01
+	Atom coordinates:	0	C	-3.518074e-04	-2.144541e-02	-2.911754e-01		-1.861685e-04	-1.134842e-02	-1.540834e-01
+	Atom coordinates:	1	H	1.334997e+00	1.312370e+00	4.957541e-01		7.064502e-01	6.944762e-01	2.623418e-01
+	Atom coordinates:	2	H	-9.615709e-01	-9.959022e-01	1.227734e+00		-5.088414e-01	-5.270087e-01	6.496889e-01
+	Atom coordinates:	3	H	-1.369633e+00	9.718585e-01	-1.438864e+00		-7.247788e-01	5.142854e-01	-7.614141e-01
+	Atom coordinates:	4	H	9.965587e-01	-1.380264e+00	-1.448538e+00		5.273561e-01	-7.304044e-01	-7.665332e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-8.483552e-04	-2.495141e-02	-2.925791e-01		-4.489303e-04	-1.320372e-02	-1.548262e-01
+	Center of Mass:	-2.412880e-04	-2.183222e-02	-2.911259e-01		-1.276841e-04	-1.155312e-02	-1.540572e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-8.484605e-04	-2.495170e-02	-2.925793e-01		-4.489859e-04	-1.320387e-02	-1.548263e-01
+	Center of Core:	-2.413179e-04	-2.183212e-02	-2.911259e-01		-1.276999e-04	-1.155306e-02	-1.540572e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.132708e+00	-3.082279e+01
-	Energy of MO:	1	occ	-5.045791e-01	-1.373041e+01
-	Energy of MO:	2	occ	-5.024874e-01	-1.367349e+01
-	Energy of MO:	3	occ	-5.001240e-01	-1.360918e+01
-	Energy of MO:	4	unocc	1.512908e-01	4.116866e+00
-	Energy of MO:	5	unocc	1.799243e-01	4.896028e+00
-	Energy of MO:	6	unocc	1.809641e-01	4.924323e+00
-	Energy of MO:	7	unocc	1.818242e-01	4.947727e+00
+	Energy of MO:	0	occ	-1.132954e+00	-3.082950e+01
+	Energy of MO:	1	occ	-5.028220e-01	-1.368259e+01
+	Energy of MO:	2	occ	-5.023881e-01	-1.367078e+01
+	Energy of MO:	3	occ	-5.021927e-01	-1.366547e+01
+	Energy of MO:	4	unocc	1.513711e-01	4.119050e+00
+	Energy of MO:	5	unocc	1.808415e-01	4.920986e+00
+	Energy of MO:	6	unocc	1.809120e-01	4.922906e+00
+	Energy of MO:	7	unocc	1.811334e-01	4.928931e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727425e+00	-1.830640e+02
+	Electronic energy(SCF):	-6.727464e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.532528e+00	2.049721e+02
+	Core repulsion energy:	7.534317e+00	2.050208e+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):	-3.806801e-03	-1.007075e-02	-2.996668e-03	1.117550e-02		-9.675925e-03	-2.559730e-02	-7.616773e-03	2.840529e-02
+	Total Dipole moment(SCF):	-2.202296e-04	2.046244e-03	1.980370e-04	2.067568e-03		-5.597680e-04	5.201035e-03	5.033600e-04	5.255233e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-6.883678e-03	-1.832080e-02	-8.659066e-03	2.140131e-02		-1.749657e-02	-4.656683e-02	-2.200916e-02	5.439672e-02
+	Electronic Dipole moment(SCF):	-1.095350e-03	5.109102e-03	-1.939410e-04	5.228798e-03		-2.784104e-03	1.298604e-02	-4.929489e-04	1.329028e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		3.076877e-03	8.250047e-03	5.662398e-03	1.046868e-02		7.820643e-03	2.096953e-02	1.439238e-02	2.660873e-02
+	Core Dipole moment:		8.751209e-04	-3.062858e-03	3.919780e-04	3.209452e-03		2.224336e-03	-7.785009e-03	9.963089e-04	8.157614e-03
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.468109e-01
-	Mulliken charge:	1	H	1.000000e+00	8.574649e-02
-	Mulliken charge:	2	H	1.000000e+00	8.698569e-02
-	Mulliken charge:	3	H	1.000000e+00	8.671441e-02
-	Mulliken charge:	4	H	1.000000e+00	8.736426e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466942e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.679677e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.657688e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.682934e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.649117e-02
 
 
-actual energy change          = -3.929683e-06
-expected energy change        = -2.667758e-06
-actual/expected energy change = 1.473029
+actual energy change          = -2.076150e-07
+expected energy change        = -1.145684e-07
+actual/expected energy change = 1.812148
 
 	====== Optimization Logs ======
-	Energy difference:  -3.929683e-06 [a.u.]
-	Max gradient:  1.613775e-03 [a.u.]
-	Rms gradient:  7.928861e-04 [a.u.]
+	Energy difference:  -2.076150e-07 [a.u.]
+	Max gradient:  3.012489e-04 [a.u.]
+	Rms gradient:  1.690392e-04 [a.u.]
 
 
 
 ==========  START: BFGS step 25
 
 Eigenvalues of the raw Hessian:
-9.941086e-02,	1.275810e-01,	4.785187e-01,	1.136733e+00,	2.282965e+00,	3.422746e+00
-6.932466e+00,	8.304660e+00,	9.499579e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.100991e-02,	1.034848e-01,	1.819845e-01,	5.147436e-01,	1.258127e+00,	2.607853e+00
+3.526824e+00,	8.538260e+00,	1.090932e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-9.941872e-02,	1.282844e-01,	4.785782e-01,	1.136934e+00,	2.283130e+00,	3.422828e+00
-6.932617e+00,	8.304782e+00,	9.500080e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.101098e-02,	1.034858e-01,	1.819973e-01,	5.147438e-01,	1.258130e+00,	2.607855e+00
+3.526828e+00,	8.538262e+00,	1.090933e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000006
-2nd lowest eigenvalue of the augmented Hessian = 0.099420
-3rd lowest eigenvalue of the augmented Hessian = 0.128285
-Calculated RFO step size                       = 0.004774
+Lowest eigenvalue of the augmented Hessian     = -0.000001
+2nd lowest eigenvalue of the augmented Hessian = 0.081011
+3rd lowest eigenvalue of the augmented Hessian = 0.103486
+Calculated RFO step size                       = 0.002857
+Trust radius is 0.300000
+Taking GDIIS step.
+Lowest eigenvalue of the augmented Hessian     = -0.000000
+2nd lowest eigenvalue of the augmented Hessian = 0.081011
+3rd lowest eigenvalue of the augmented Hessian = 0.103486
+Calculated RFO step size                       = 0.001535
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.950512)
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-4.162648e-04	-2.515788e-02	-2.929991e-01		-2.202779e-04	-1.331298e-02	-1.550484e-01
-	Atom coordinates:	1	H	1.336314e+00	1.298170e+00	4.989899e-01		7.071468e-01	6.869619e-01	2.640541e-01
-	Atom coordinates:	2	H	-9.728140e-01	-9.866901e-01	1.229580e+00		-5.147910e-01	-5.221339e-01	6.506656e-01
-	Atom coordinates:	3	H	-1.374643e+00	9.694525e-01	-1.433142e+00		-7.274296e-01	5.130122e-01	-7.583860e-01
-	Atom coordinates:	4	H	1.011559e+00	-1.369158e+00	-1.457518e+00		5.352941e-01	-7.245272e-01	-7.712853e-01
+	Atom coordinates:	0	C	-6.096536e-04	-2.225298e-02	-2.907401e-01		-3.226148e-04	-1.177577e-02	-1.538530e-01
+	Atom coordinates:	1	H	1.334318e+00	1.312333e+00	4.935703e-01		7.060905e-01	6.944567e-01	2.611862e-01
+	Atom coordinates:	2	H	-9.621272e-01	-9.968210e-01	1.227895e+00		-5.091358e-01	-5.274949e-01	6.497738e-01
+	Atom coordinates:	3	H	-1.368781e+00	9.731106e-01	-1.438145e+00		-7.243278e-01	5.149480e-01	-7.610338e-01
+	Atom coordinates:	4	H	9.972003e-01	-1.379753e+00	-1.447668e+00		5.276956e-01	-7.301339e-01	-7.660731e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-2.854962e-04	-2.437843e-02	-2.923767e-01		-1.510781e-04	-1.290051e-02	-1.547191e-01
+	Center of Mass:	-4.181324e-04	-2.238609e-02	-2.908274e-01		-2.212661e-04	-1.184621e-02	-1.538992e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-2.855317e-04	-2.437864e-02	-2.923768e-01		-1.510968e-04	-1.290062e-02	-1.547191e-01
+	Center of Core:	-4.181843e-04	-2.238606e-02	-2.908273e-01		-2.212936e-04	-1.184619e-02	-1.538992e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133018e+00	-3.083125e+01
-	Energy of MO:	1	occ	-5.043889e-01	-1.372523e+01
-	Energy of MO:	2	occ	-5.028872e-01	-1.368437e+01
-	Energy of MO:	3	occ	-5.001534e-01	-1.360998e+01
-	Energy of MO:	4	unocc	1.513745e-01	4.119142e+00
-	Energy of MO:	5	unocc	1.799721e-01	4.897330e+00
-	Energy of MO:	6	unocc	1.811745e-01	4.930049e+00
-	Energy of MO:	7	unocc	1.817728e-01	4.946330e+00
+	Energy of MO:	0	occ	-1.133079e+00	-3.083289e+01
+	Energy of MO:	1	occ	-5.026304e-01	-1.367738e+01
+	Energy of MO:	2	occ	-5.025310e-01	-1.367467e+01
+	Energy of MO:	3	occ	-5.023364e-01	-1.366938e+01
+	Energy of MO:	4	unocc	1.514039e-01	4.119943e+00
+	Energy of MO:	5	unocc	1.809265e-01	4.923301e+00
+	Energy of MO:	6	unocc	1.809935e-01	4.925123e+00
+	Energy of MO:	7	unocc	1.810495e-01	4.926647e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727429e+00	-1.830641e+02
+	Electronic energy(SCF):	-6.727464e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.534786e+00	2.050336e+02
+	Core repulsion energy:	7.535221e+00	2.050454e+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):	-2.885593e-03	-8.753259e-03	-3.684284e-03	9.925731e-03		-7.334447e-03	-2.224857e-02	-9.364517e-03	2.522870e-02
+	Total Dipole moment(SCF):	-1.567193e-03	7.477806e-04	9.209613e-04	1.965563e-03		-3.983408e-03	1.900669e-03	2.340851e-03	4.995965e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-3.921051e-03	-1.492517e-02	-8.612580e-03	1.767235e-02		-9.966321e-03	-3.793601e-02	-2.189100e-02	4.491864e-02
+	Electronic Dipole moment(SCF):	-3.083706e-03	1.801821e-03	1.611780e-03	3.918372e-03		-7.838001e-03	4.579772e-03	4.096738e-03	9.959510e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.035459e-03	6.171912e-03	4.928296e-03	7.965725e-03		2.631874e-03	1.568744e-02	1.252648e-02	2.024686e-02
+	Core Dipole moment:		1.516513e-03	-1.054040e-03	-6.908191e-04	1.971812e-03		3.854593e-03	-2.679103e-03	-1.755887e-03	5.011848e-03
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.467420e-01
-	Mulliken charge:	1	H	1.000000e+00	8.592391e-02
-	Mulliken charge:	2	H	1.000000e+00	8.682512e-02
-	Mulliken charge:	3	H	1.000000e+00	8.668555e-02
-	Mulliken charge:	4	H	1.000000e+00	8.730740e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466676e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.665654e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.675476e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.676367e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.649260e-02
 
 
-actual energy change          = -4.178982e-06
-expected energy change        = -2.847111e-06
-actual/expected energy change = 1.467797
+actual energy change          = -6.432475e-07
+expected energy change        = -1.379438e-07
+actual/expected energy change = 1.302752
 
 	====== Optimization Logs ======
-	Energy difference:  -4.178982e-06 [a.u.]
-	Max gradient:  1.475815e-03 [a.u.]
-	Rms gradient:  7.747924e-04 [a.u.]
+	Energy difference:  -6.432475e-07 [a.u.]
+	Max gradient:  2.282799e-04 [a.u.]
+	Rms gradient:  9.595233e-05 [a.u.]
 
 
 
 ==========  START: BFGS step 26
 
 Eigenvalues of the raw Hessian:
-9.811048e-02,	1.232489e-01,	4.030661e-01,	1.131328e+00,	1.677931e+00,	3.411613e+00
-6.341989e+00,	8.299852e+00,	9.507032e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.128822e-02,	1.003137e-01,	1.382457e-01,	5.373954e-01,	1.245043e+00,	2.572678e+00
+3.469539e+00,	8.407502e+00,	1.092990e+01,	5.700880e+02,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-9.817330e-02,	1.242650e-01,	4.031251e-01,	1.131477e+00,	1.678319e+00,	3.411669e+00
-6.342134e+00,	8.299913e+00,	9.507827e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.475321e-02,	1.351394e-01,	1.691230e-01,	5.410423e-01,	1.265916e+00,	2.593649e+00
+3.493121e+00,	8.472008e+00,	1.093027e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000006
-2nd lowest eigenvalue of the augmented Hessian = 0.098174
-3rd lowest eigenvalue of the augmented Hessian = 0.124265
-Calculated RFO step size                       = 0.004327
+Lowest eigenvalue of the augmented Hessian     = -0.000000
+2nd lowest eigenvalue of the augmented Hessian = 0.084753
+3rd lowest eigenvalue of the augmented Hessian = 0.135139
+Calculated RFO step size                       = 0.000302
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.939443)
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.120140)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.897159)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.788157)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.128895)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	3.658012e-06	-2.486886e-02	-2.926613e-01		1.935736e-06	-1.316003e-02	-1.548697e-01
-	Atom coordinates:	1	H	1.335817e+00	1.298256e+00	5.006333e-01		7.068837e-01	6.870075e-01	2.649237e-01
-	Atom coordinates:	2	H	-9.708871e-01	-9.859490e-01	1.228265e+00		-5.137713e-01	-5.217417e-01	6.499698e-01
-	Atom coordinates:	3	H	-1.373974e+00	9.680799e-01	-1.433942e+00		-7.270755e-01	5.122858e-01	-7.588094e-01
-	Atom coordinates:	4	H	1.009040e+00	-1.368902e+00	-1.457384e+00		5.339611e-01	-7.243916e-01	-7.712144e-01
+	Atom coordinates:	0	C	-5.969816e-04	-2.219985e-02	-2.907096e-01		-3.159091e-04	-1.174766e-02	-1.538369e-01
+	Atom coordinates:	1	H	1.334369e+00	1.312414e+00	4.935275e-01		7.061177e-01	6.944998e-01	2.611635e-01
+	Atom coordinates:	2	H	-9.621229e-01	-9.968797e-01	1.227699e+00		-5.091335e-01	-5.275260e-01	6.496704e-01
+	Atom coordinates:	3	H	-1.368831e+00	9.731313e-01	-1.438056e+00		-7.243540e-01	5.149589e-01	-7.609862e-01
+	Atom coordinates:	4	H	9.971815e-01	-1.379850e+00	-1.447551e+00		5.276857e-01	-7.301850e-01	-7.660107e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	2.508856e-06	-2.418020e-02	-2.921450e-01		1.327630e-06	-1.279561e-02	-1.545965e-01
+	Center of Mass:	-4.094413e-04	-2.234966e-02	-2.908065e-01		-2.166670e-04	-1.182693e-02	-1.538881e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	2.509167e-06	-2.418039e-02	-2.921451e-01		1.327794e-06	-1.279571e-02	-1.545966e-01
+	Center of Core:	-4.094921e-04	-2.234962e-02	-2.908064e-01		-2.166939e-04	-1.182691e-02	-1.538881e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133384e+00	-3.084118e+01
-	Energy of MO:	1	occ	-5.042819e-01	-1.372232e+01
-	Energy of MO:	2	occ	-5.031895e-01	-1.369259e+01
-	Energy of MO:	3	occ	-5.002385e-01	-1.361229e+01
-	Energy of MO:	4	unocc	1.514737e-01	4.121842e+00
-	Energy of MO:	5	unocc	1.800487e-01	4.899413e+00
-	Energy of MO:	6	unocc	1.813430e-01	4.934635e+00
-	Energy of MO:	7	unocc	1.817687e-01	4.946219e+00
+	Energy of MO:	0	occ	-1.133085e+00	-3.083306e+01
+	Energy of MO:	1	occ	-5.026229e-01	-1.367717e+01
+	Energy of MO:	2	occ	-5.025356e-01	-1.367480e+01
+	Energy of MO:	3	occ	-5.023440e-01	-1.366958e+01
+	Energy of MO:	4	unocc	1.514055e-01	4.119987e+00
+	Energy of MO:	5	unocc	1.809285e-01	4.923353e+00
+	Energy of MO:	6	unocc	1.809975e-01	4.925232e+00
+	Energy of MO:	7	unocc	1.810477e-01	4.926597e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727433e+00	-1.830642e+02
+	Electronic energy(SCF):	-6.727464e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.537443e+00	2.051059e+02
+	Core repulsion energy:	7.535265e+00	2.050466e+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):	-1.740065e-03	-6.668078e-03	-3.922202e-03	7.929361e-03		-4.422805e-03	-1.694857e-02	-9.969246e-03	2.015443e-02
+	Total Dipole moment(SCF):	-1.459954e-03	8.705166e-04	8.753853e-04	1.911953e-03		-3.710835e-03	2.212633e-03	2.225008e-03	4.859701e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.730966e-03	-1.212104e-02	-8.010334e-03	1.463151e-02		-4.399677e-03	-3.080861e-02	-2.036024e-02	3.718961e-02
+	Electronic Dipole moment(SCF):	-2.944946e-03	2.056711e-03	1.642009e-03	3.949552e-03		-7.485308e-03	5.227640e-03	4.173572e-03	1.003876e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		-9.099304e-06	5.452959e-03	4.088131e-03	6.815252e-03		-2.312813e-05	1.386004e-02	1.039100e-02	1.732265e-02
+	Core Dipole moment:		1.484992e-03	-1.186195e-03	-7.666239e-04	2.049383e-03		3.774473e-03	-3.015007e-03	-1.948564e-03	5.209013e-03
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.466632e-01
-	Mulliken charge:	1	H	1.000000e+00	8.607405e-02
-	Mulliken charge:	2	H	1.000000e+00	8.670808e-02
-	Mulliken charge:	3	H	1.000000e+00	8.664981e-02
-	Mulliken charge:	4	H	1.000000e+00	8.723123e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466663e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.666913e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.674614e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.676408e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.648694e-02
 
 
-actual energy change          = -3.932092e-06
-expected energy change        = -2.795491e-06
-actual/expected energy change = 1.406584
+actual energy change          = -3.912645e-08
+expected energy change        = -2.233107e-08
+actual/expected energy change = 1.752108
 
 	====== Optimization Logs ======
-	Energy difference:  -3.932092e-06 [a.u.]
-	Max gradient:  1.445892e-03 [a.u.]
-	Rms gradient:  7.401929e-04 [a.u.]
+	Energy difference:  -3.912645e-08 [a.u.]
+	Max gradient:  1.677466e-04 [a.u.]
+	Rms gradient:  9.088690e-05 [a.u.]
 
 
 
 ==========  START: BFGS step 27
 
 Eigenvalues of the raw Hessian:
-1.135734e-01,	1.253183e-01,	3.266460e-01,	1.039724e+00,	1.255811e+00,	3.408624e+00
-5.793718e+00,	8.315034e+00,	9.502788e+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:
-1.141395e-01,	1.256413e-01,	3.267447e-01,	1.039775e+00,	1.256074e+00,	3.408681e+00
-5.793785e+00,	8.315039e+00,	9.503334e+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 = 0.114140
-3rd lowest eigenvalue of the augmented Hessian = 0.125641
-Calculated RFO step size                       = 0.002655
-Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.741642)
-				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.128597e-04	-2.516697e-02	-2.923043e-01		-5.972278e-05	-1.331779e-02	-1.546808e-01
-	Atom coordinates:	1	H	1.336045e+00	1.298846e+00	5.007963e-01		7.070047e-01	6.873198e-01	2.650100e-01
-	Atom coordinates:	2	H	-9.700587e-01	-9.861463e-01	1.226883e+00		-5.133329e-01	-5.218461e-01	6.492386e-01
-	Atom coordinates:	3	H	-1.373423e+00	9.675879e-01	-1.433993e+00		-7.267842e-01	5.120255e-01	-7.588363e-01
-	Atom coordinates:	4	H	1.007549e+00	-1.368504e+00	-1.456472e+00		5.331722e-01	-7.241814e-01	-7.707316e-01
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-7.740509e-05	-2.438467e-02	-2.919001e-01		-4.096101e-05	-1.290381e-02	-1.544669e-01
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-7.741469e-05	-2.438488e-02	-2.919003e-01		-4.096609e-05	-1.290392e-02	-1.544670e-01
-
-			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133640e+00	-3.084815e+01
-	Energy of MO:	1	occ	-5.043031e-01	-1.372290e+01
-	Energy of MO:	2	occ	-5.032221e-01	-1.369348e+01
-	Energy of MO:	3	occ	-5.003815e-01	-1.361618e+01
-	Energy of MO:	4	unocc	1.515435e-01	4.123742e+00
-	Energy of MO:	5	unocc	1.801392e-01	4.901877e+00
-	Energy of MO:	6	unocc	1.813564e-01	4.934999e+00
-	Energy of MO:	7	unocc	1.818334e-01	4.947977e+00
-
-				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727436e+00	-1.830643e+02
-	Note that this electronic energy includes core-repulsions.
-
-				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.539304e+00	2.051566e+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):	-1.081939e-03	-4.962742e-03	-3.394653e-03	6.109261e-03		-2.750014e-03	-1.261403e-02	-8.628350e-03	1.552820e-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):	-1.362677e-03	-1.115726e-02	-6.594689e-03	1.303194e-02		-3.463580e-03	-2.835894e-02	-1.676203e-02	3.312388e-02
-
-					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		2.807385e-04	6.194522e-03	3.200036e-03	6.977905e-03		7.135662e-04	1.574491e-02	8.133682e-03	1.773607e-02
-
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.466059e-01
-	Mulliken charge:	1	H	1.000000e+00	8.613494e-02
-	Mulliken charge:	2	H	1.000000e+00	8.670710e-02
-	Mulliken charge:	3	H	1.000000e+00	8.661085e-02
-	Mulliken charge:	4	H	1.000000e+00	8.715302e-02
-
-
-actual energy change          = -2.656805e-06
-expected energy change        = -1.893072e-06
-actual/expected energy change = 1.403436
-
-	====== Optimization Logs ======
-	Energy difference:  -2.656805e-06 [a.u.]
-	Max gradient:  1.503757e-03 [a.u.]
-	Rms gradient:  6.501207e-04 [a.u.]
-
-
-
-==========  START: BFGS step 28
-
-Eigenvalues of the raw Hessian:
-1.139900e-01,	1.356618e-01,	2.684849e-01,	8.661820e-01,	1.180036e+00,	3.419519e+00
-4.973862e+00,	8.332828e+00,	9.481414e+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:
-1.142433e-01,	1.357378e-01,	2.685105e-01,	8.662384e-01,	1.180078e+00,	3.419603e+00
-4.973898e+00,	8.332873e+00,	9.481485e+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 = 0.114243
-3rd lowest eigenvalue of the augmented Hessian = 0.135738
-Calculated RFO step size                       = 0.002470
-Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.705858)
-				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-4.393559e-04	-2.559459e-02	-2.919400e-01		-2.324971e-04	-1.354407e-02	-1.544880e-01
-	Atom coordinates:	1	H	1.336532e+00	1.299684e+00	4.999894e-01		7.072624e-01	6.877632e-01	2.645830e-01
-	Atom coordinates:	2	H	-9.700368e-01	-9.870558e-01	1.225843e+00		-5.133214e-01	-5.223274e-01	6.486883e-01
-	Atom coordinates:	3	H	-1.372966e+00	9.678268e-01	-1.433664e+00		-7.265424e-01	5.121519e-01	-7.586624e-01
-	Atom coordinates:	4	H	1.006910e+00	-1.368244e+00	-1.455318e+00		5.328339e-01	-7.240436e-01	-7.701210e-01
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-3.013333e-04	-2.467795e-02	-2.916503e-01		-1.594587e-04	-1.305901e-02	-1.543347e-01
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-3.013707e-04	-2.467819e-02	-2.916504e-01		-1.594785e-04	-1.305914e-02	-1.543347e-01
-
-			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133759e+00	-3.085141e+01
-	Energy of MO:	1	occ	-5.043571e-01	-1.372437e+01
-	Energy of MO:	2	occ	-5.030952e-01	-1.369003e+01
-	Energy of MO:	3	occ	-5.005471e-01	-1.362069e+01
-	Energy of MO:	4	unocc	1.515765e-01	4.124641e+00
-	Energy of MO:	5	unocc	1.802224e-01	4.904140e+00
-	Energy of MO:	6	unocc	1.812803e-01	4.932927e+00
-	Energy of MO:	7	unocc	1.819054e-01	4.949938e+00
-
-				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727438e+00	-1.830644e+02
-	Note that this electronic energy includes core-repulsions.
-
-				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.540175e+00	2.051802e+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):	-9.300269e-04	-3.943661e-03	-2.475316e-03	4.748115e-03		-2.363893e-03	-1.002379e-02	-6.291627e-03	1.206851e-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):	-2.022925e-03	-1.120187e-02	-4.769166e-03	1.234176e-02		-5.141763e-03	-2.847233e-02	-1.212201e-02	3.136964e-02
-
-					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.092898e-03	7.258212e-03	2.293850e-03	7.690111e-03		2.777870e-03	1.844854e-02	5.830386e-03	1.954632e-02
-
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.465756e-01
-	Mulliken charge:	1	H	1.000000e+00	8.614600e-02
-	Mulliken charge:	2	H	1.000000e+00	8.677519e-02
-	Mulliken charge:	3	H	1.000000e+00	8.657550e-02
-	Mulliken charge:	4	H	1.000000e+00	8.707895e-02
-
-
-actual energy change          = -2.048598e-06
-expected energy change        = -1.358607e-06
-actual/expected energy change = 1.507867
-
-	====== Optimization Logs ======
-	Energy difference:  -2.048598e-06 [a.u.]
-	Max gradient:  1.326705e-03 [a.u.]
-	Rms gradient:  6.059998e-04 [a.u.]
-
-
-
-==========  START: BFGS step 29
-
-Eigenvalues of the raw Hessian:
-1.037634e-01,	1.299019e-01,	2.346163e-01,	7.628804e-01,	1.170288e+00,	3.410328e+00
-3.718195e+00,	8.319655e+00,	9.454043e+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:
-1.038273e-01,	1.300794e-01,	2.346565e-01,	7.630700e-01,	1.170314e+00,	3.410428e+00
-3.718209e+00,	8.319736e+00,	9.454138e+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 = 0.103828
-3rd lowest eigenvalue of the augmented Hessian = 0.130080
-Calculated RFO step size                       = 0.003576
-Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.956216)
-				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-8.482986e-04	-2.597609e-02	-2.914235e-01		-4.489003e-04	-1.374595e-02	-1.542147e-01
-	Atom coordinates:	1	H	1.337105e+00	1.301037e+00	4.985836e-01		7.075657e-01	6.884794e-01	2.638391e-01
-	Atom coordinates:	2	H	-9.702506e-01	-9.888093e-01	1.224801e+00		-5.134345e-01	-5.232553e-01	6.481369e-01
-	Atom coordinates:	3	H	-1.372325e+00	9.686255e-01	-1.433248e+00		-7.262032e-01	5.125745e-01	-7.584420e-01
-	Atom coordinates:	4	H	1.006319e+00	-1.368261e+00	-1.453803e+00		5.325209e-01	-7.240526e-01	-7.693193e-01
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-5.818077e-04	-2.493960e-02	-2.912961e-01		-3.078794e-04	-1.319747e-02	-1.541472e-01
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-5.818798e-04	-2.493988e-02	-2.912961e-01		-3.079175e-04	-1.319762e-02	-1.541473e-01
-
-			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133809e+00	-3.085277e+01
-	Energy of MO:	1	occ	-5.043728e-01	-1.372479e+01
-	Energy of MO:	2	occ	-5.028769e-01	-1.368409e+01
-	Energy of MO:	3	occ	-5.007902e-01	-1.362730e+01
-	Energy of MO:	4	unocc	1.515910e-01	4.125035e+00
-	Energy of MO:	5	unocc	1.803273e-01	4.906994e+00
-	Energy of MO:	6	unocc	1.811640e-01	4.929764e+00
-	Energy of MO:	7	unocc	1.819505e-01	4.951165e+00
-
-				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727441e+00	-1.830644e+02
-	Note that this electronic energy includes core-repulsions.
-
-				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.540537e+00	2.051901e+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):	-1.004534e-03	-3.001737e-03	-1.127035e-03	3.360018e-03		-2.553272e-03	-7.629657e-03	-2.864637e-03	8.540317e-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):	-3.114677e-03	-1.120893e-02	-2.136139e-03	1.182812e-02		-7.916721e-03	-2.849026e-02	-5.429526e-03	3.006409e-02
-
-					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		2.110143e-03	8.207193e-03	1.009105e-03	8.533992e-03		5.363449e-03	2.086061e-02	2.564889e-03	2.169125e-02
-
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.465570e-01
-	Mulliken charge:	1	H	1.000000e+00	8.616238e-02
-	Mulliken charge:	2	H	1.000000e+00	8.688405e-02
-	Mulliken charge:	3	H	1.000000e+00	8.653587e-02
-	Mulliken charge:	4	H	1.000000e+00	8.697470e-02
-
-
-actual energy change          = -2.929853e-06
-expected energy change        = -1.871807e-06
-actual/expected energy change = 1.565254
-
-	====== Optimization Logs ======
-	Energy difference:  -2.929853e-06 [a.u.]
-	Max gradient:  1.375370e-03 [a.u.]
-	Rms gradient:  6.306595e-04 [a.u.]
-
-
-
-==========  START: BFGS step 30
-
-Eigenvalues of the raw Hessian:
-9.321589e-02,	1.254988e-01,	1.937958e-01,	6.410627e-01,	1.164211e+00,	2.635541e+00
-3.514388e+00,	8.295044e+00,	9.441186e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.389328e-02,	9.838749e-02,	1.493372e-01,	5.307124e-01,	1.166463e+00,	1.281954e+00
+3.319178e+00,	8.037407e+00,	1.057328e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-9.325594e-02,	1.258461e-01,	1.939740e-01,	6.414320e-01,	1.164311e+00,	2.635617e+00
-3.514574e+00,	8.295196e+00,	9.441487e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.389481e-02,	9.838820e-02,	1.493405e-01,	5.307124e-01,	1.166466e+00,	1.281955e+00
+3.319178e+00,	8.037408e+00,	1.057328e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
-Lowest eigenvalue of the augmented Hessian     = -0.000007
-2nd lowest eigenvalue of the augmented Hessian = 0.093258
-3rd lowest eigenvalue of the augmented Hessian = 0.125846
-Calculated RFO step size                       = 0.005920
-Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.965908)
-				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.285302e-03	-2.608913e-02	-2.905858e-01		-6.801525e-04	-1.380577e-02	-1.537714e-01
-	Atom coordinates:	1	H	1.337608e+00	1.303560e+00	4.966118e-01		7.078315e-01	6.898140e-01	2.627957e-01
-	Atom coordinates:	2	H	-9.702794e-01	-9.921479e-01	1.223581e+00		-5.134497e-01	-5.250220e-01	6.474914e-01
-	Atom coordinates:	3	H	-1.371130e+00	9.703115e-01	-1.433040e+00		-7.255707e-01	5.134667e-01	-7.583319e-01
-	Atom coordinates:	4	H	1.005087e+00	-1.369018e+00	-1.451657e+00		5.318690e-01	-7.244529e-01	-7.681837e-01
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-8.815274e-04	-2.501713e-02	-2.907215e-01		-4.664842e-04	-1.323849e-02	-1.538432e-01
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-8.816368e-04	-2.501742e-02	-2.907215e-01		-4.665421e-04	-1.323865e-02	-1.538432e-01
-
-			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133767e+00	-3.085161e+01
-	Energy of MO:	1	occ	-5.042397e-01	-1.372117e+01
-	Energy of MO:	2	occ	-5.025654e-01	-1.367561e+01
-	Energy of MO:	3	occ	-5.012060e-01	-1.363862e+01
-	Energy of MO:	4	unocc	1.515813e-01	4.124769e+00
-	Energy of MO:	5	unocc	1.804866e-01	4.911330e+00
-	Energy of MO:	6	unocc	1.810137e-01	4.925673e+00
-	Energy of MO:	7	unocc	1.819157e-01	4.950218e+00
-
-				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727446e+00	-1.830646e+02
-	Note that this electronic energy includes core-repulsions.
-
-				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.540226e+00	2.051816e+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):	-1.225386e-03	-1.696485e-03	9.047188e-04	2.279945e-03		-3.114620e-03	-4.312036e-03	2.299566e-03	5.795043e-03
-
-					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-4.422574e-03	-1.018487e-02	1.979375e-03	1.127868e-02		-1.124106e-02	-2.588736e-02	5.031069e-03	2.866755e-02
-
-					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		3.197188e-03	8.488382e-03	-1.074656e-03	9.133977e-03		8.126444e-03	2.157532e-02	-2.731503e-03	2.321626e-02
-
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.465523e-01
-	Mulliken charge:	1	H	1.000000e+00	8.623486e-02
-	Mulliken charge:	2	H	1.000000e+00	8.703037e-02
-	Mulliken charge:	3	H	1.000000e+00	8.649135e-02
-	Mulliken charge:	4	H	1.000000e+00	8.679575e-02
-
-
-actual energy change          = -5.374424e-06
-expected energy change        = -3.488283e-06
-actual/expected energy change = 1.540708
-
-	====== Optimization Logs ======
-	Energy difference:  -5.374424e-06 [a.u.]
-	Max gradient:  1.356799e-03 [a.u.]
-	Rms gradient:  6.846313e-04 [a.u.]
-
-
-
-==========  START: BFGS step 31
-
-Eigenvalues of the raw Hessian:
-8.332178e-02,	1.222530e-01,	1.618614e-01,	5.375529e-01,	1.154817e+00,	2.006432e+00
-3.533753e+00,	8.272299e+00,	9.436479e+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:
-8.334354e-02,	1.229116e-01,	1.624567e-01,	5.382969e-01,	1.155472e+00,	2.006624e+00
-3.534472e+00,	8.272655e+00,	9.437318e+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     = -0.000011
-2nd lowest eigenvalue of the augmented Hessian = 0.083348
-3rd lowest eigenvalue of the augmented Hessian = 0.122912
-Calculated RFO step size                       = 0.008442
-Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.941202)
-				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.455076e-03	-2.541245e-02	-2.895572e-01		-7.699929e-04	-1.344769e-02	-1.532271e-01
-	Atom coordinates:	1	H	1.337441e+00	1.307378e+00	4.950177e-01		7.077431e-01	6.918346e-01	2.619521e-01
-	Atom coordinates:	2	H	-9.693635e-01	-9.970650e-01	1.222643e+00		-5.129651e-01	-5.276241e-01	6.469947e-01
-	Atom coordinates:	3	H	-1.369242e+00	9.729269e-01	-1.433744e+00		-7.245717e-01	5.148507e-01	-7.587047e-01
-	Atom coordinates:	4	H	1.002620e+00	-1.371211e+00	-1.449448e+00		5.305636e-01	-7.256136e-01	-7.670150e-01
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-9.979672e-04	-2.455303e-02	-2.900160e-01		-5.281015e-04	-1.299290e-02	-1.534699e-01
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-9.980910e-04	-2.455326e-02	-2.900159e-01		-5.281670e-04	-1.299302e-02	-1.534698e-01
-
-			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133554e+00	-3.084581e+01
-	Energy of MO:	1	occ	-5.037917e-01	-1.370898e+01
-	Energy of MO:	2	occ	-5.023056e-01	-1.366854e+01
-	Energy of MO:	3	occ	-5.017561e-01	-1.365359e+01
-	Energy of MO:	4	unocc	1.515263e-01	4.123272e+00
-	Energy of MO:	5	unocc	1.806619e-01	4.916099e+00
-	Energy of MO:	6	unocc	1.809156e-01	4.923003e+00
-	Energy of MO:	7	unocc	1.817017e-01	4.944394e+00
-
-				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727454e+00	-1.830648e+02
-	Note that this electronic energy includes core-repulsions.
-
-				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.538673e+00	2.051394e+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):	-1.456041e-03	-2.505187e-05	3.127389e-03	3.449818e-03		-3.700887e-03	-6.367552e-05	7.949032e-03	8.768565e-03
-
-					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-5.075541e-03	-6.830195e-03	6.760776e-03	1.086834e-02		-1.290074e-02	-1.736063e-02	1.718418e-02	2.762457e-02
-
-					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		3.619501e-03	6.805143e-03	-3.633386e-03	8.521283e-03		9.199855e-03	1.729695e-02	-9.235149e-03	2.165894e-02
-
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.465811e-01
-	Mulliken charge:	1	H	1.000000e+00	8.641670e-02
-	Mulliken charge:	2	H	1.000000e+00	8.714361e-02
-	Mulliken charge:	3	H	1.000000e+00	8.647088e-02
-	Mulliken charge:	4	H	1.000000e+00	8.654987e-02
-
-
-actual energy change          = -7.946174e-06
-expected energy change        = -5.421041e-06
-actual/expected energy change = 1.465802
-
-	====== Optimization Logs ======
-	Energy difference:  -7.946174e-06 [a.u.]
-	Max gradient:  1.720943e-03 [a.u.]
-	Rms gradient:  7.323623e-04 [a.u.]
-
-
-
-==========  START: BFGS step 32
-
-Eigenvalues of the raw Hessian:
-7.696519e-02,	1.230464e-01,	1.476133e-01,	4.622904e-01,	1.140244e+00,	1.508286e+00
-3.540417e+00,	8.248536e+00,	9.434480e+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:
-7.698468e-02,	1.240630e-01,	1.484277e-01,	4.635285e-01,	1.142665e+00,	1.508413e+00
-3.542319e+00,	8.249106e+00,	9.435880e+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     = -0.000010
-2nd lowest eigenvalue of the augmented Hessian = 0.076989
-3rd lowest eigenvalue of the augmented Hessian = 0.124063
-Calculated RFO step size                       = 0.008206
-Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.884529)
-				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.049647e-03	-2.388303e-02	-2.890180e-01		-5.554494e-04	-1.263836e-02	-1.529417e-01
-	Atom coordinates:	1	H	1.336137e+00	1.310684e+00	4.954994e-01		7.070534e-01	6.935842e-01	2.622070e-01
-	Atom coordinates:	2	H	-9.672152e-01	-1.001030e+00	1.222855e+00		-5.118282e-01	-5.297220e-01	6.471071e-01
-	Atom coordinates:	3	H	-1.367466e+00	9.751905e-01	-1.435643e+00		-7.236320e-01	5.160486e-01	-7.597094e-01
-	Atom coordinates:	4	H	9.995940e-01	-1.374346e+00	-1.448783e+00		5.289623e-01	-7.272724e-01	-7.666629e-01
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-7.199031e-04	-2.350407e-02	-2.896462e-01		-3.809563e-04	-1.243782e-02	-1.532742e-01
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-7.199924e-04	-2.350417e-02	-2.896461e-01		-3.810036e-04	-1.243787e-02	-1.532741e-01
-
-			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133217e+00	-3.083665e+01
-	Energy of MO:	1	occ	-5.031387e-01	-1.369121e+01
-	Energy of MO:	2	occ	-5.023475e-01	-1.366968e+01
-	Energy of MO:	3	occ	-5.021146e-01	-1.366334e+01
-	Energy of MO:	4	unocc	1.514388e-01	4.120891e+00
-	Energy of MO:	5	unocc	1.807869e-01	4.919501e+00
-	Energy of MO:	6	unocc	1.809252e-01	4.923266e+00
-	Energy of MO:	7	unocc	1.813478e-01	4.934763e+00
-
-				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727461e+00	-1.830650e+02
-	Note that this electronic energy includes core-repulsions.
-
-				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.536225e+00	2.050728e+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):	-1.438344e-03	1.191920e-03	3.946228e-03	4.366031e-03		-3.655907e-03	3.029559e-03	1.003031e-02	1.109734e-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):	-4.049342e-03	-1.808798e-03	8.920868e-03	9.962470e-03		-1.029240e-02	-4.597506e-03	2.267459e-02	2.532208e-02
-
-					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		2.610998e-03	3.000718e-03	-4.974640e-03	6.369353e-03		6.636495e-03	7.627065e-03	-1.264428e-02	1.618928e-02
-
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.466418e-01
-	Mulliken charge:	1	H	1.000000e+00	8.665358e-02
-	Mulliken charge:	2	H	1.000000e+00	8.710152e-02
-	Mulliken charge:	3	H	1.000000e+00	8.651282e-02
-	Mulliken charge:	4	H	1.000000e+00	8.637391e-02
-
-
-actual energy change          = -6.839657e-06
-expected energy change        = -5.072340e-06
-actual/expected energy change = 1.348422
-
-	====== Optimization Logs ======
-	Energy difference:  -6.839657e-06 [a.u.]
-	Max gradient:  1.743350e-03 [a.u.]
-	Rms gradient:  6.657796e-04 [a.u.]
-
-
-
-==========  START: BFGS step 33
-
-Eigenvalues of the raw Hessian:
-7.830033e-02,	1.258682e-01,	1.371041e-01,	4.112366e-01,	1.088144e+00,	1.229327e+00
-3.529632e+00,	8.224137e+00,	9.429748e+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:
-7.832049e-02,	1.268158e-01,	1.378069e-01,	4.123033e-01,	1.089868e+00,	1.230575e+00
-3.531423e+00,	8.224519e+00,	9.430602e+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 = 0.078322
-3rd lowest eigenvalue of the augmented Hessian = 0.126816
-Calculated RFO step size                       = 0.004890
+Lowest eigenvalue of the augmented Hessian     = -0.000000
+2nd lowest eigenvalue of the augmented Hessian = 0.083895
+3rd lowest eigenvalue of the augmented Hessian = 0.098388
+Calculated RFO step size                       = 0.000845
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.723836)
-				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-4.726611e-04	-2.269424e-02	-2.892981e-01		-2.501215e-04	-1.200927e-02	-1.530900e-01
-	Atom coordinates:	1	H	1.334685e+00	1.311424e+00	4.974773e-01		7.062849e-01	6.939758e-01	2.632536e-01
-	Atom coordinates:	2	H	-9.653206e-01	-1.001574e+00	1.223875e+00		-5.108256e-01	-5.300103e-01	6.476465e-01
-	Atom coordinates:	3	H	-1.366898e+00	9.757005e-01	-1.437322e+00		-7.233310e-01	5.163185e-01	-7.605978e-01
-	Atom coordinates:	4	H	9.980058e-01	-1.376240e+00	-1.449821e+00		5.281219e-01	-7.282747e-01	-7.672124e-01
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-3.241758e-04	-2.268873e-02	-2.898384e-01		-1.715464e-04	-1.200636e-02	-1.533759e-01
-
-			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-3.242160e-04	-2.268873e-02	-2.898382e-01		-1.715677e-04	-1.200636e-02	-1.533758e-01
-
-			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133009e+00	-3.083100e+01
-	Energy of MO:	1	occ	-5.027472e-01	-1.368056e+01
-	Energy of MO:	2	occ	-5.024536e-01	-1.367257e+01
-	Energy of MO:	3	occ	-5.022434e-01	-1.366685e+01
-	Energy of MO:	4	unocc	1.513851e-01	4.119431e+00
-	Energy of MO:	5	unocc	1.808657e-01	4.921644e+00
-	Energy of MO:	6	unocc	1.809365e-01	4.923571e+00
-	Energy of MO:	7	unocc	1.811212e-01	4.928598e+00
-
-				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727463e+00	-1.830651e+02
-	Note that this electronic energy includes core-repulsions.
-
-				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.534715e+00	2.050317e+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):	-1.192110e-03	1.286569e-03	3.000679e-03	3.475696e-03		-3.030042e-03	3.270132e-03	7.626967e-03	8.834339e-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):	-2.367854e-03	1.242979e-03	7.278468e-03	7.754213e-03		-6.018487e-03	3.159338e-03	1.850002e-02	1.970925e-02
-
-					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.175744e-03	4.358982e-05	-4.277789e-03	4.436637e-03		2.988445e-03	1.107943e-04	-1.087306e-02	1.127681e-02
-
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.466825e-01
-	Mulliken charge:	1	H	1.000000e+00	8.677230e-02
-	Mulliken charge:	2	H	1.000000e+00	8.695063e-02
-	Mulliken charge:	3	H	1.000000e+00	8.658383e-02
-	Mulliken charge:	4	H	1.000000e+00	8.637571e-02
-
-
-actual energy change          = -2.560660e-06
-expected energy change        = -2.071458e-06
-actual/expected energy change = 1.236163
-
-	====== Optimization Logs ======
-	Energy difference:  -2.560660e-06 [a.u.]
-	Max gradient:  1.096379e-03 [a.u.]
-	Rms gradient:  4.120351e-04 [a.u.]
-
-
-
-==========  START: BFGS step 34
-
-Eigenvalues of the raw Hessian:
-8.206362e-02,	1.063094e-01,	1.356067e-01,	4.017094e-01,	1.045884e+00,	1.186934e+00
-3.484483e+00,	8.192692e+00,	9.399156e+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:
-8.210274e-02,	1.065446e-01,	1.365792e-01,	4.019090e-01,	1.046302e+00,	1.187526e+00
-3.484707e+00,	8.192850e+00,	9.399452e+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 = 0.082103
-3rd lowest eigenvalue of the augmented Hessian = 0.106545
-Calculated RFO step size                       = 0.002204
+Taking GDIIS step.
+Lowest eigenvalue of the augmented Hessian     = -0.000000
+2nd lowest eigenvalue of the augmented Hessian = 0.083895
+3rd lowest eigenvalue of the augmented Hessian = 0.098388
+Calculated RFO step size                       = 0.000268
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.669275)
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-2.522449e-04	-2.240096e-02	-2.896879e-01		-1.334822e-04	-1.185408e-02	-1.532962e-01
-	Atom coordinates:	1	H	1.334086e+00	1.310951e+00	4.986375e-01		7.059680e-01	6.937255e-01	2.638676e-01
-	Atom coordinates:	2	H	-9.646560e-01	-1.000759e+00	1.224452e+00		-5.104740e-01	-5.295789e-01	6.479521e-01
-	Atom coordinates:	3	H	-1.367022e+00	9.754058e-01	-1.437837e+00		-7.233970e-01	5.161625e-01	-7.608705e-01
-	Atom coordinates:	4	H	9.978444e-01	-1.376580e+00	-1.450654e+00		5.280365e-01	-7.284550e-01	-7.676530e-01
+	Atom coordinates:	0	C	-6.180849e-04	-2.212051e-02	-2.905886e-01		-3.270765e-04	-1.170567e-02	-1.537729e-01
+	Atom coordinates:	1	H	1.334433e+00	1.312578e+00	4.933799e-01		7.061516e-01	6.945863e-01	2.610854e-01
+	Atom coordinates:	2	H	-9.620967e-01	-9.969284e-01	1.227162e+00		-5.091197e-01	-5.275518e-01	6.493861e-01
+	Atom coordinates:	3	H	-1.368936e+00	9.732011e-01	-1.437752e+00		-7.244100e-01	5.149959e-01	-7.608258e-01
+	Atom coordinates:	4	H	9.972181e-01	-1.380114e+00	-1.447290e+00		5.277051e-01	-7.303247e-01	-7.658729e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.730027e-04	-2.248759e-02	-2.901057e-01		-9.154911e-05	-1.189992e-02	-1.535173e-01
+	Center of Mass:	-4.239150e-04	-2.229524e-02	-2.907235e-01		-2.243262e-04	-1.179813e-02	-1.538442e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.730242e-04	-2.248757e-02	-2.901056e-01		-9.156046e-05	-1.189991e-02	-1.535173e-01
+	Center of Core:	-4.239676e-04	-2.229519e-02	-2.907234e-01		-2.243540e-04	-1.179811e-02	-1.538442e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.132980e+00	-3.083021e+01
-	Energy of MO:	1	occ	-5.026390e-01	-1.367761e+01
-	Energy of MO:	2	occ	-5.025852e-01	-1.367615e+01
-	Energy of MO:	3	occ	-5.021983e-01	-1.366562e+01
-	Energy of MO:	4	unocc	1.513778e-01	4.119233e+00
-	Energy of MO:	5	unocc	1.808336e-01	4.920772e+00
-	Energy of MO:	6	unocc	1.810166e-01	4.925752e+00
-	Energy of MO:	7	unocc	1.810540e-01	4.926768e+00
+	Energy of MO:	0	occ	-1.133114e+00	-3.083383e+01
+	Energy of MO:	1	occ	-5.026140e-01	-1.367693e+01
+	Energy of MO:	2	occ	-5.025616e-01	-1.367551e+01
+	Energy of MO:	3	occ	-5.023487e-01	-1.366971e+01
+	Energy of MO:	4	unocc	1.514131e-01	4.120194e+00
+	Energy of MO:	5	unocc	1.809191e-01	4.923097e+00
+	Energy of MO:	6	unocc	1.810281e-01	4.926065e+00
+	Energy of MO:	7	unocc	1.810453e-01	4.926532e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-6.727464e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.534504e+00	2.050259e+02
+	Core repulsion energy:	7.535473e+00	2.050523e+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):	-1.023523e-03	1.011534e-03	2.104841e-03	2.549736e-03		-2.601538e-03	2.571063e-03	5.349972e-03	6.480785e-03
+	Total Dipole moment(SCF):	-1.146212e-03	1.077722e-03	6.531452e-04	1.703492e-03		-2.913380e-03	2.739297e-03	1.660130e-03	4.329846e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.650983e-03	1.697460e-03	5.413071e-03	5.908338e-03		-4.196380e-03	4.314515e-03	1.375866e-02	1.501750e-02
+	Electronic Dipole moment(SCF):	-2.683698e-03	2.461272e-03	1.720774e-03	4.027549e-03		-6.821281e-03	6.255930e-03	4.373771e-03	1.023701e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		6.274591e-04	-6.859264e-04	-3.308231e-03	3.436363e-03		1.594842e-03	-1.743451e-03	-8.408685e-03	8.734365e-03
+	Core Dipole moment:		1.537486e-03	-1.383549e-03	-1.067628e-03	2.327639e-03		3.907901e-03	-3.516632e-03	-2.713641e-03	5.916269e-03
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.466883e-01
-	Mulliken charge:	1	H	1.000000e+00	8.677285e-02
-	Mulliken charge:	2	H	1.000000e+00	8.686115e-02
-	Mulliken charge:	3	H	1.000000e+00	8.662242e-02
-	Mulliken charge:	4	H	1.000000e+00	8.643189e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466604e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.669017e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.673044e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.676170e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.647805e-02
 
 
-actual energy change          = -4.005667e-07
-expected energy change        = -3.324582e-07
-actual/expected energy change = 1.204863
+actual energy change          = -7.272850e-08
+expected energy change        = -1.007639e-08
+actual/expected energy change = 1.551009
 
 	====== Optimization Logs ======
-	Energy difference:  -4.005667e-07 [a.u.]
-	Max gradient:  3.631360e-04 [a.u.]
-	Rms gradient:  1.932018e-04 [a.u.]
+	Energy difference:  -7.272850e-08 [a.u.]
+	Max gradient:  1.084574e-04 [a.u.]
+	Rms gradient:  6.340654e-05 [a.u.]
 
 
 
-==========  START: BFGS step 35
+==========  START: BFGS step 28
 
 Eigenvalues of the raw Hessian:
-8.451944e-02,	8.766758e-02,	1.369503e-01,	4.035006e-01,	1.090659e+00,	1.186987e+00
-3.231693e+00,	8.093388e+00,	9.182876e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.474380e-02,	1.089598e-01,	1.543495e-01,	5.192393e-01,	8.438207e-01,	1.269887e+00
+3.352790e+00,	7.857540e+00,	1.045382e+01,	9.726804e+02,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-8.455280e-02,	8.770808e-02,	1.371902e-01,	4.035106e-01,	1.090790e+00,	1.187021e+00
-3.231704e+00,	8.093430e+00,	9.182998e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.481405e-02,	1.102973e-01,	1.545259e-01,	5.208516e-01,	8.620891e-01,	1.269919e+00
+3.353206e+00,	7.862023e+00,	1.045737e+01,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.084553
-3rd lowest eigenvalue of the augmented Hessian = 0.087708
-Calculated RFO step size                       = 0.000735
+2nd lowest eigenvalue of the augmented Hessian = 0.084814
+3rd lowest eigenvalue of the augmented Hessian = 0.110297
+Calculated RFO step size                       = 0.000115
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.892801)
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.535537)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.596065)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.567415)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.819433)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-2.332100e-04	-2.238992e-02	-2.898818e-01		-1.234094e-04	-1.184824e-02	-1.533988e-01
-	Atom coordinates:	1	H	1.333923e+00	1.310682e+00	4.989621e-01		7.058815e-01	6.935832e-01	2.640394e-01
-	Atom coordinates:	2	H	-9.644978e-01	-1.000348e+00	1.224578e+00		-5.103902e-01	-5.293613e-01	6.480188e-01
-	Atom coordinates:	3	H	-1.367120e+00	9.752685e-01	-1.437867e+00		-7.234488e-01	5.160899e-01	-7.608862e-01
-	Atom coordinates:	4	H	9.979283e-01	-1.376597e+00	-1.450881e+00		5.280809e-01	-7.284636e-01	-7.677731e-01
+	Atom coordinates:	0	C	-6.127124e-04	-2.213165e-02	-2.905832e-01		-3.242334e-04	-1.171157e-02	-1.537700e-01
+	Atom coordinates:	1	H	1.334405e+00	1.312593e+00	4.933638e-01		7.061369e-01	6.945945e-01	2.610769e-01
+	Atom coordinates:	2	H	-9.620863e-01	-9.969096e-01	1.227101e+00		-5.091141e-01	-5.275418e-01	6.493541e-01
+	Atom coordinates:	3	H	-1.368948e+00	9.732313e-01	-1.437698e+00		-7.244163e-01	5.150118e-01	-7.607972e-01
+	Atom coordinates:	4	H	9.972421e-01	-1.380167e+00	-1.447273e+00		5.277178e-01	-7.303529e-01	-7.658637e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.599476e-04	-2.248002e-02	-2.902387e-01		-8.464065e-05	-1.189591e-02	-1.535877e-01
+	Center of Mass:	-4.202303e-04	-2.230288e-02	-2.907197e-01		-2.223763e-04	-1.180218e-02	-1.538423e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.599675e-04	-2.247999e-02	-2.902386e-01		-8.465115e-05	-1.189590e-02	-1.535876e-01
+	Center of Core:	-4.202824e-04	-2.230284e-02	-2.907197e-01		-2.224039e-04	-1.180215e-02	-1.538422e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.132993e+00	-3.083055e+01
-	Energy of MO:	1	occ	-5.026724e-01	-1.367852e+01
-	Energy of MO:	2	occ	-5.025689e-01	-1.367570e+01
-	Energy of MO:	3	occ	-5.021909e-01	-1.366542e+01
-	Energy of MO:	4	unocc	1.513812e-01	4.119325e+00
-	Energy of MO:	5	unocc	1.808336e-01	4.920772e+00
-	Energy of MO:	6	unocc	1.810233e-01	4.925934e+00
-	Energy of MO:	7	unocc	1.810556e-01	4.926814e+00
+	Energy of MO:	0	occ	-1.133117e+00	-3.083394e+01
+	Energy of MO:	1	occ	-5.026118e-01	-1.367687e+01
+	Energy of MO:	2	occ	-5.025640e-01	-1.367557e+01
+	Energy of MO:	3	occ	-5.023514e-01	-1.366979e+01
+	Energy of MO:	4	unocc	1.514142e-01	4.120223e+00
+	Energy of MO:	5	unocc	1.809188e-01	4.923091e+00
+	Energy of MO:	6	unocc	1.810321e-01	4.926173e+00
+	Energy of MO:	7	unocc	1.810441e-01	4.926501e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-6.727464e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.534596e+00	2.050284e+02
+	Core repulsion energy:	7.535502e+00	2.050531e+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):	-9.574917e-04	8.804589e-04	1.747508e-03	2.178481e-03		-2.433702e-03	2.237904e-03	4.441722e-03	5.537148e-03
+	Total Dipole moment(SCF):	-1.102013e-03	1.065134e-03	5.862575e-04	1.640927e-03		-2.801039e-03	2.707300e-03	1.490118e-03	4.170821e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.537602e-03	1.593848e-03	4.573355e-03	5.081352e-03		-3.908194e-03	4.051158e-03	1.162431e-02	1.291551e-02
+	Electronic Dipole moment(SCF):	-2.626135e-03	2.420974e-03	1.667414e-03	3.941823e-03		-6.674972e-03	6.153503e-03	4.238145e-03	1.001912e-02
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		5.801099e-04	-7.133889e-04	-2.825847e-03	2.971677e-03		1.474492e-03	-1.813254e-03	-7.182588e-03	7.553250e-03
+	Core Dipole moment:		1.524122e-03	-1.355840e-03	-1.081157e-03	2.308712e-03		3.873933e-03	-3.446203e-03	-2.748026e-03	5.868161e-03
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.466858e-01
-	Mulliken charge:	1	H	1.000000e+00	8.675677e-02
-	Mulliken charge:	2	H	1.000000e+00	8.683091e-02
-	Mulliken charge:	3	H	1.000000e+00	8.663783e-02
-	Mulliken charge:	4	H	1.000000e+00	8.646027e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466595e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.668952e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.672768e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.676024e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.648211e-02
 
 
-actual energy change          = -8.591233e-08
-expected energy change        = -5.578913e-08
-actual/expected energy change = 1.539947
+actual energy change          = -1.292178e-08
+expected energy change        = -7.094724e-09
+actual/expected energy change = 1.821322
 
 	====== Optimization Logs ======
-	Energy difference:  -8.591233e-08 [a.u.]
-	Max gradient:  3.186763e-04 [a.u.]
-	Rms gradient:  1.464965e-04 [a.u.]
+	Energy difference:  -1.292178e-08 [a.u.]
+	Max gradient:  1.056023e-04 [a.u.]
+	Rms gradient:  6.385952e-05 [a.u.]
 
 
 
-==========  START: BFGS step 36
+==========  START: BFGS step 29
 
 Eigenvalues of the raw Hessian:
-8.512570e-02,	9.089534e-02,	1.371223e-01,	4.000003e-01,	1.093070e+00,	1.168188e+00
-1.674444e+00,	7.501288e+00,	8.629722e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.451713e-02,	1.191922e-01,	1.560769e-01,	2.712790e-01,	5.366409e-01,	1.254229e+00
+2.215131e+00,	6.679035e+00,	9.559801e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-8.513676e-02,	9.089536e-02,	1.371388e-01,	4.000030e-01,	1.093086e+00,	1.168195e+00
-1.674447e+00,	7.501292e+00,	8.629736e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.451772e-02,	1.191923e-01,	1.560770e-01,	2.712793e-01,	5.366409e-01,	1.254229e+00
+2.215131e+00,	6.679035e+00,	9.559802e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.085137
-3rd lowest eigenvalue of the augmented Hessian = 0.090895
-Calculated RFO step size                       = 0.000822
+2nd lowest eigenvalue of the augmented Hessian = 0.084518
+3rd lowest eigenvalue of the augmented Hessian = 0.119192
+Calculated RFO step size                       = 0.000651
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.946051)
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.396409)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.522444)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.379356)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.910556)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-2.626716e-04	-2.239351e-02	-2.901910e-01		-1.389998e-04	-1.185013e-02	-1.535624e-01
-	Atom coordinates:	1	H	1.333683e+00	1.310385e+00	4.992695e-01		7.057547e-01	6.934260e-01	2.642020e-01
-	Atom coordinates:	2	H	-9.642760e-01	-9.998879e-01	1.224629e+00		-5.102729e-01	-5.291179e-01	6.480458e-01
-	Atom coordinates:	3	H	-1.367224e+00	9.752030e-01	-1.437773e+00		-7.235036e-01	5.160552e-01	-7.608367e-01
-	Atom coordinates:	4	H	9.980792e-01	-1.376691e+00	-1.451024e+00		5.281608e-01	-7.285132e-01	-7.678487e-01
+	Atom coordinates:	0	C	-5.415783e-04	-2.226131e-02	-2.906453e-01		-2.865909e-04	-1.178018e-02	-1.538028e-01
+	Atom coordinates:	1	H	1.334132e+00	1.312656e+00	4.933586e-01		7.059922e-01	6.946274e-01	2.610741e-01
+	Atom coordinates:	2	H	-9.619831e-01	-9.967309e-01	1.226899e+00		-5.090595e-01	-5.274473e-01	6.492469e-01
+	Atom coordinates:	3	H	-1.368987e+00	9.734387e-01	-1.437432e+00		-7.244366e-01	5.151216e-01	-7.606564e-01
+	Atom coordinates:	4	H	9.973796e-01	-1.380486e+00	-1.447269e+00		5.277905e-01	-7.305215e-01	-7.658618e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.801539e-04	-2.248248e-02	-2.904507e-01		-9.533335e-05	-1.189721e-02	-1.536999e-01
+	Center of Mass:	-3.714428e-04	-2.239181e-02	-2.907623e-01		-1.965591e-04	-1.184924e-02	-1.538648e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.801763e-04	-2.248245e-02	-2.904507e-01		-9.534517e-05	-1.189720e-02	-1.536999e-01
+	Center of Core:	-3.714889e-04	-2.239178e-02	-2.907623e-01		-1.965834e-04	-1.184922e-02	-1.538648e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133022e+00	-3.083133e+01
-	Energy of MO:	1	occ	-5.027114e-01	-1.367958e+01
-	Energy of MO:	2	occ	-5.025422e-01	-1.367498e+01
-	Energy of MO:	3	occ	-5.022006e-01	-1.366568e+01
-	Energy of MO:	4	unocc	1.513889e-01	4.119534e+00
-	Energy of MO:	5	unocc	1.808461e-01	4.921111e+00
-	Energy of MO:	6	unocc	1.810122e-01	4.925632e+00
-	Energy of MO:	7	unocc	1.810733e-01	4.927294e+00
+	Energy of MO:	0	occ	-1.133133e+00	-3.083436e+01
+	Energy of MO:	1	occ	-5.025937e-01	-1.367638e+01
+	Energy of MO:	2	occ	-5.025648e-01	-1.367559e+01
+	Energy of MO:	3	occ	-5.023804e-01	-1.367058e+01
+	Energy of MO:	4	unocc	1.514183e-01	4.120334e+00
+	Energy of MO:	5	unocc	1.809283e-01	4.923349e+00
+	Energy of MO:	6	unocc	1.810291e-01	4.926091e+00
+	Energy of MO:	7	unocc	1.810479e-01	4.926603e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727464e+00	-1.830651e+02
+	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.534805e+00	2.050341e+02
+	Core repulsion energy:	7.535614e+00	2.050561e+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):	-8.605432e-04	7.094328e-04	1.247380e-03	1.673256e-03		-2.187283e-03	1.803199e-03	3.170524e-03	4.252993e-03
+	Total Dipole moment(SCF):	-8.868622e-04	8.795712e-04	1.500656e-04	1.258050e-03		-2.254179e-03	2.235648e-03	3.814287e-04	3.197645e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.513939e-03	1.413907e-03	3.304182e-03	3.899841e-03		-3.848049e-03	3.593793e-03	8.398394e-03	9.912408e-03
+	Electronic Dipole moment(SCF):	-2.234038e-03	1.912877e-03	1.076841e-03	3.132030e-03		-5.678360e-03	4.862050e-03	2.737057e-03	7.960828e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		6.533955e-04	-7.044738e-04	-2.056802e-03	2.270164e-03		1.660766e-03	-1.790594e-03	-5.227870e-03	5.770181e-03
+	Core Dipole moment:		1.347176e-03	-1.033306e-03	-9.267753e-04	1.934300e-03		3.424181e-03	-2.626402e-03	-2.355628e-03	4.916501e-03
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.466799e-01
-	Mulliken charge:	1	H	1.000000e+00	8.672719e-02
-	Mulliken charge:	2	H	1.000000e+00	8.678847e-02
-	Mulliken charge:	3	H	1.000000e+00	8.666444e-02
-	Mulliken charge:	4	H	1.000000e+00	8.649981e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466562e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.667413e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.670758e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.675145e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.652309e-02
 
 
-actual energy change          = -1.378772e-07
-expected energy change        = -8.947866e-08
-actual/expected energy change = 1.540895
+actual energy change          = -7.335079e-08
+expected energy change        = -5.232631e-08
+actual/expected energy change = 1.401796
 
 	====== Optimization Logs ======
-	Energy difference:  -1.378772e-07 [a.u.]
-	Max gradient:  2.997380e-04 [a.u.]
-	Rms gradient:  1.325962e-04 [a.u.]
+	Energy difference:  -7.335079e-08 [a.u.]
+	Max gradient:  1.114095e-04 [a.u.]
+	Rms gradient:  6.510761e-05 [a.u.]
 
 
 
-==========  START: BFGS step 37
+==========  START: BFGS step 30
 
 Eigenvalues of the raw Hessian:
-8.504857e-02,	1.132051e-01,	1.370985e-01,	3.764792e-01,	6.228419e-01,	1.137167e+00
-1.229987e+00,	7.293549e+00,	8.544111e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.384090e-02,	1.258243e-01,	1.498230e-01,	1.664556e-01,	5.341266e-01,	1.252107e+00
+2.205225e+00,	6.549018e+00,	9.559359e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-8.506993e-02,	1.132053e-01,	1.371095e-01,	3.764854e-01,	6.228484e-01,	1.137194e+00
-1.229987e+00,	7.293560e+00,	8.544121e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.386326e-02,	1.258275e-01,	1.498272e-01,	1.664591e-01,	5.341271e-01,	1.252112e+00
+2.205226e+00,	6.549027e+00,	9.559368e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.085070
-3rd lowest eigenvalue of the augmented Hessian = 0.113205
-Calculated RFO step size                       = 0.000945
+2nd lowest eigenvalue of the augmented Hessian = 0.083863
+3rd lowest eigenvalue of the augmented Hessian = 0.125827
+Calculated RFO step size                       = 0.000616
+Trust radius is 0.300000
+Taking GDIIS step.
+Lowest eigenvalue of the augmented Hessian     = -0.000000
+2nd lowest eigenvalue of the augmented Hessian = 0.083863
+3rd lowest eigenvalue of the augmented Hessian = 0.125827
+Calculated RFO step size                       = 0.000553
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.798097)
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-3.651309e-04	-2.238133e-02	-2.906301e-01		-1.932190e-04	-1.184369e-02	-1.537948e-01
-	Atom coordinates:	1	H	1.333330e+00	1.310178e+00	4.994261e-01		7.055677e-01	6.933164e-01	2.642849e-01
-	Atom coordinates:	2	H	-9.639703e-01	-9.995518e-01	1.224498e+00		-5.101111e-01	-5.289400e-01	6.479765e-01
-	Atom coordinates:	3	H	-1.367286e+00	9.753635e-01	-1.437461e+00		-7.235368e-01	5.161401e-01	-7.606715e-01
-	Atom coordinates:	4	H	9.982921e-01	-1.376992e+00	-1.450923e+00		5.282734e-01	-7.286728e-01	-7.677952e-01
+	Atom coordinates:	0	C	-3.011618e-04	-2.256069e-02	-2.911027e-01		-1.593680e-04	-1.193860e-02	-1.540449e-01
+	Atom coordinates:	1	H	1.333518e+00	1.312726e+00	4.937191e-01		7.056671e-01	6.946648e-01	2.612649e-01
+	Atom coordinates:	2	H	-9.616936e-01	-9.963559e-01	1.227090e+00		-5.089063e-01	-5.272488e-01	6.493478e-01
+	Atom coordinates:	3	H	-1.368940e+00	9.737305e-01	-1.437281e+00		-7.244119e-01	5.152760e-01	-7.605761e-01
+	Atom coordinates:	4	H	9.974172e-01	-1.380924e+00	-1.447515e+00		5.278104e-01	-7.307533e-01	-7.659917e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-2.504259e-04	-2.247412e-02	-2.907519e-01		-1.325197e-04	-1.189279e-02	-1.538593e-01
+	Center of Mass:	-2.065526e-04	-2.259714e-02	-2.910761e-01		-1.093029e-04	-1.195789e-02	-1.540308e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-2.504570e-04	-2.247410e-02	-2.907519e-01		-1.325361e-04	-1.189278e-02	-1.538593e-01
+	Center of Core:	-2.065782e-04	-2.259713e-02	-2.910761e-01		-1.093165e-04	-1.195789e-02	-1.540308e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133068e+00	-3.083260e+01
-	Energy of MO:	1	occ	-5.027237e-01	-1.367992e+01
-	Energy of MO:	2	occ	-5.025178e-01	-1.367432e+01
-	Energy of MO:	3	occ	-5.022483e-01	-1.366698e+01
-	Energy of MO:	4	unocc	1.514013e-01	4.119871e+00
-	Energy of MO:	5	unocc	1.808774e-01	4.921964e+00
-	Energy of MO:	6	unocc	1.809990e-01	4.925274e+00
-	Energy of MO:	7	unocc	1.810860e-01	4.927641e+00
+	Energy of MO:	0	occ	-1.133125e+00	-3.083415e+01
+	Energy of MO:	1	occ	-5.025620e-01	-1.367552e+01
+	Energy of MO:	2	occ	-5.025099e-01	-1.367410e+01
+	Energy of MO:	3	occ	-5.024613e-01	-1.367278e+01
+	Energy of MO:	4	unocc	1.514163e-01	4.120281e+00
+	Energy of MO:	5	unocc	1.809787e-01	4.924721e+00
+	Energy of MO:	6	unocc	1.810036e-01	4.925398e+00
+	Energy of MO:	7	unocc	1.810180e-01	4.925789e+00
 
 				|   [a.u.]   |   [eV]   |
-	Electronic energy(SCF):	-6.727464e+00	-1.830651e+02
+	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535145e+00	2.050434e+02
+	Core repulsion energy:	7.535558e+00	2.050546e+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):	-7.315800e-04	5.091354e-04	6.059564e-04	1.077781e-03		-1.859491e-03	1.294093e-03	1.540188e-03	2.739446e-03
+	Total Dipole moment(SCF):	-6.852351e-04	4.550191e-04	-4.505987e-04	9.378852e-04		-1.741694e-03	1.156543e-03	-1.145308e-03	2.383867e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.639843e-03	1.243909e-03	1.570399e-03	2.588928e-03		-4.168066e-03	3.161702e-03	3.991558e-03	6.580401e-03
+	Electronic Dipole moment(SCF):	-1.434375e-03	7.436299e-04	-6.618273e-04	1.745976e-03		-3.645819e-03	1.890119e-03	-1.682198e-03	4.437830e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		9.082631e-04	-7.347737e-04	-9.644430e-04	1.514921e-03		2.308575e-03	-1.867609e-03	-2.451370e-03	3.850545e-03
+	Core Dipole moment:		7.491400e-04	-2.886107e-04	2.112287e-04	8.301352e-04		1.904124e-03	-7.335755e-04	5.368898e-04	2.109994e-03
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.466701e-01
-	Mulliken charge:	1	H	1.000000e+00	8.668421e-02
-	Mulliken charge:	2	H	1.000000e+00	8.673193e-02
-	Mulliken charge:	3	H	1.000000e+00	8.670668e-02
-	Mulliken charge:	4	H	1.000000e+00	8.654734e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466577e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.663122e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.665598e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.674592e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.662457e-02
 
 
-actual energy change          = -2.085209e-07
-expected energy change        = -1.409960e-07
-actual/expected energy change = 1.478913
+actual energy change          = -1.132699e-07
+expected energy change        = -2.158477e-08
+actual/expected energy change = 1.179259
 
 	====== Optimization Logs ======
-	Energy difference:  -2.085209e-07 [a.u.]
-	Max gradient:  2.487422e-04 [a.u.]
-	Rms gradient:  1.064527e-04 [a.u.]
+	Energy difference:  -1.132699e-07 [a.u.]
+	Max gradient:  8.247409e-05 [a.u.]
+	Rms gradient:  4.336325e-05 [a.u.]
 
 
 
-==========  START: BFGS step 38
+==========  START: BFGS step 31
 
 Eigenvalues of the raw Hessian:
-8.485868e-02,	1.366298e-01,	1.503467e-01,	1.998375e-01,	4.654413e-01,	1.136636e+00
-1.215351e+00,	7.379080e+00,	8.509765e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.174703e-02,	1.058476e-01,	1.292611e-01,	1.591488e-01,	5.275048e-01,	1.048691e+00
+1.257458e+00,	6.248165e+00,	8.953412e+00,	9.296370e+02,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-8.489293e-02,	1.366317e-01,	1.503484e-01,	1.998507e-01,	4.654416e-01,	1.136665e+00
-1.215357e+00,	7.379114e+00,	8.509766e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.406306e-02,	1.202761e-01,	1.304866e-01,	1.597463e-01,	5.289836e-01,	1.140734e+00
+1.260047e+00,	6.267358e+00,	8.983853e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.084893
-3rd lowest eigenvalue of the augmented Hessian = 0.136632
-Calculated RFO step size                       = 0.001221
+2nd lowest eigenvalue of the augmented Hessian = 0.084063
+3rd lowest eigenvalue of the augmented Hessian = 0.120276
+Calculated RFO step size                       = 0.000153
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.675743)
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.164730)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.613047)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.804424)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.803036)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-5.109450e-04	-2.233745e-02	-2.909970e-01		-2.703804e-04	-1.182047e-02	-1.539890e-01
-	Atom coordinates:	1	H	1.333005e+00	1.310272e+00	4.991979e-01		7.053961e-01	6.933659e-01	2.641641e-01
-	Atom coordinates:	2	H	-9.637306e-01	-9.996704e-01	1.224126e+00		-5.099842e-01	-5.290028e-01	6.477796e-01
-	Atom coordinates:	3	H	-1.367245e+00	9.758290e-01	-1.436962e+00		-7.235149e-01	5.163864e-01	-7.604075e-01
-	Atom coordinates:	4	H	9.984810e-01	-1.377476e+00	-1.450454e+00		5.283734e-01	-7.289291e-01	-7.675472e-01
+	Atom coordinates:	0	C	-2.463818e-04	-2.258222e-02	-2.911695e-01		-1.303796e-04	-1.194999e-02	-1.540803e-01
+	Atom coordinates:	1	H	1.333464e+00	1.312769e+00	4.937397e-01		7.056387e-01	6.946872e-01	2.612758e-01
+	Atom coordinates:	2	H	-9.616923e-01	-9.963473e-01	1.227086e+00		-5.089056e-01	-5.272442e-01	6.493460e-01
+	Atom coordinates:	3	H	-1.368948e+00	9.737762e-01	-1.437231e+00		-7.244162e-01	5.153002e-01	-7.605497e-01
+	Atom coordinates:	4	H	9.974232e-01	-1.380999e+00	-1.447515e+00		5.278136e-01	-7.307931e-01	-7.659918e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-3.504328e-04	-2.244403e-02	-2.910035e-01		-1.854411e-04	-1.187687e-02	-1.539924e-01
+	Center of Mass:	-1.689815e-04	-2.261190e-02	-2.911219e-01		-8.942118e-05	-1.196570e-02	-1.540551e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-3.504763e-04	-2.244400e-02	-2.910035e-01		-1.854641e-04	-1.187685e-02	-1.539924e-01
+	Center of Core:	-1.690025e-04	-2.261190e-02	-2.911219e-01		-8.943227e-05	-1.196570e-02	-1.540551e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133114e+00	-3.083385e+01
-	Energy of MO:	1	occ	-5.026838e-01	-1.367883e+01
-	Energy of MO:	2	occ	-5.025034e-01	-1.367392e+01
-	Energy of MO:	3	occ	-5.023374e-01	-1.366941e+01
-	Energy of MO:	4	unocc	1.514134e-01	4.120200e+00
-	Energy of MO:	5	unocc	1.809182e-01	4.923073e+00
-	Energy of MO:	6	unocc	1.809902e-01	4.925032e+00
-	Energy of MO:	7	unocc	1.810844e-01	4.927597e+00
+	Energy of MO:	0	occ	-1.133121e+00	-3.083404e+01
+	Energy of MO:	1	occ	-5.025561e-01	-1.367536e+01
+	Energy of MO:	2	occ	-5.025062e-01	-1.367400e+01
+	Energy of MO:	3	occ	-5.024679e-01	-1.367296e+01
+	Energy of MO:	4	unocc	1.514152e-01	4.120251e+00
+	Energy of MO:	5	unocc	1.809830e-01	4.924838e+00
+	Energy of MO:	6	unocc	1.810024e-01	4.925366e+00
+	Energy of MO:	7	unocc	1.810121e-01	4.925630e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535476e+00	2.050524e+02
+	Core repulsion energy:	7.535528e+00	2.050538e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-6.342709e-04	3.811962e-04	1.331426e-04	7.518890e-04		-1.612156e-03	9.689042e-04	3.384149e-04	1.911112e-03
+	Total Dipole moment(SCF):	-6.419705e-04	4.175653e-04	-5.021670e-04	9.157830e-04		-1.631727e-03	1.061345e-03	-1.276381e-03	2.327689e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.905246e-03	1.225111e-03	1.850306e-04	2.272685e-03		-4.842654e-03	3.113922e-03	4.703009e-04	5.776590e-03
+	Electronic Dipole moment(SCF):	-1.254845e-03	6.526260e-04	-8.795361e-04	1.665575e-03		-3.189499e-03	1.658810e-03	-2.235558e-03	4.233471e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.270976e-03	-8.439148e-04	-5.188793e-05	1.526520e-03		3.230498e-03	-2.145018e-03	-1.318860e-04	3.880028e-03
+	Core Dipole moment:		6.128747e-04	-2.350607e-04	3.773691e-04	7.571501e-04		1.557772e-03	-5.974647e-04	9.591769e-04	1.924484e-03
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.466603e-01
-	Mulliken charge:	1	H	1.000000e+00	8.664818e-02
-	Mulliken charge:	2	H	1.000000e+00	8.668734e-02
-	Mulliken charge:	3	H	1.000000e+00	8.674739e-02
-	Mulliken charge:	4	H	1.000000e+00	8.657743e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466586e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.663016e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.664684e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.674411e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.663743e-02
 
 
-actual energy change          = -1.972315e-07
-expected energy change        = -1.442648e-07
-actual/expected energy change = 1.367149
+actual energy change          = -7.581884e-09
+expected energy change        = -4.826197e-09
+actual/expected energy change = 1.570985
 
 	====== Optimization Logs ======
-	Energy difference:  -1.972315e-07 [a.u.]
-	Max gradient:  1.508514e-04 [a.u.]
-	Rms gradient:  7.061590e-05 [a.u.]
+	Energy difference:  -7.581884e-09 [a.u.]
+	Max gradient:  7.390330e-05 [a.u.]
+	Rms gradient:  4.864379e-05 [a.u.]
 
 
 
-==========  START: BFGS step 39
+==========  START: BFGS step 32
 
 Eigenvalues of the raw Hessian:
-8.427849e-02,	9.919754e-02,	1.373818e-01,	1.852054e-01,	4.741390e-01,	1.136745e+00
-1.218034e+00,	7.534313e+00,	8.464206e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.339646e-02,	1.092186e-01,	1.342023e-01,	1.599867e-01,	5.005493e-01,	8.966541e-01
+1.260014e+00,	4.462372e+00,	7.843510e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-8.429774e-02,	9.919971e-02,	1.374105e-01,	1.852344e-01,	4.741391e-01,	1.136751e+00
-1.218057e+00,	7.534380e+00,	8.464232e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.339687e-02,	1.092187e-01,	1.342026e-01,	1.599868e-01,	5.005494e-01,	8.966541e-01
+1.260015e+00,	4.462373e+00,	7.843511e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.084298
-3rd lowest eigenvalue of the augmented Hessian = 0.099200
-Calculated RFO step size                       = 0.001151
+2nd lowest eigenvalue of the augmented Hessian = 0.083397
+3rd lowest eigenvalue of the augmented Hessian = 0.109219
+Calculated RFO step size                       = 0.000226
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.842109)
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.365134)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.060643)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.152794)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.889643)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-5.846962e-04	-2.229510e-02	-2.910614e-01		-3.094079e-04	-1.179806e-02	-1.540230e-01
-	Atom coordinates:	1	H	1.332911e+00	1.310570e+00	4.987654e-01		7.053460e-01	6.935238e-01	2.639353e-01
-	Atom coordinates:	2	H	-9.637133e-01	-1.000113e+00	1.223770e+00		-5.099751e-01	-5.292372e-01	6.475912e-01
-	Atom coordinates:	3	H	-1.367153e+00	9.762761e-01	-1.436607e+00		-7.234661e-01	5.166231e-01	-7.602194e-01
-	Atom coordinates:	4	H	9.985401e-01	-1.377821e+00	-1.449957e+00		5.284046e-01	-7.291116e-01	-7.672840e-01
+	Atom coordinates:	0	C	-1.691020e-04	-2.259021e-02	-2.912491e-01		-8.948494e-05	-1.195423e-02	-1.541224e-01
+	Atom coordinates:	1	H	1.333428e+00	1.312855e+00	4.937295e-01		7.056198e-01	6.947327e-01	2.612704e-01
+	Atom coordinates:	2	H	-9.617373e-01	-9.963705e-01	1.227050e+00		-5.089295e-01	-5.272565e-01	6.493269e-01
+	Atom coordinates:	3	H	-1.368962e+00	9.738282e-01	-1.437126e+00		-7.244236e-01	5.153277e-01	-7.604945e-01
+	Atom coordinates:	4	H	9.974403e-01	-1.381106e+00	-1.447493e+00		5.278227e-01	-7.308496e-01	-7.659804e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-4.010153e-04	-2.241499e-02	-2.910477e-01		-2.122082e-04	-1.186150e-02	-1.540158e-01
+	Center of Mass:	-1.159790e-04	-2.261739e-02	-2.911765e-01		-6.137347e-05	-1.196861e-02	-1.540839e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-4.010650e-04	-2.241495e-02	-2.910477e-01		-2.122345e-04	-1.186148e-02	-1.540158e-01
+	Center of Core:	-1.159934e-04	-2.261738e-02	-2.911765e-01		-6.138108e-05	-1.196860e-02	-1.540840e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133129e+00	-3.083424e+01
-	Energy of MO:	1	occ	-5.026357e-01	-1.367752e+01
-	Energy of MO:	2	occ	-5.024937e-01	-1.367366e+01
-	Energy of MO:	3	occ	-5.024063e-01	-1.367128e+01
-	Energy of MO:	4	unocc	1.514172e-01	4.120305e+00
-	Energy of MO:	5	unocc	1.809412e-01	4.923700e+00
-	Energy of MO:	6	unocc	1.809853e-01	4.924901e+00
-	Energy of MO:	7	unocc	1.810759e-01	4.927364e+00
+	Energy of MO:	0	occ	-1.133114e+00	-3.083385e+01
+	Energy of MO:	1	occ	-5.025504e-01	-1.367520e+01
+	Energy of MO:	2	occ	-5.025028e-01	-1.367391e+01
+	Energy of MO:	3	occ	-5.024715e-01	-1.367306e+01
+	Energy of MO:	4	unocc	1.514134e-01	4.120201e+00
+	Energy of MO:	5	unocc	1.809822e-01	4.924815e+00
+	Energy of MO:	6	unocc	1.810006e-01	4.925316e+00
+	Energy of MO:	7	unocc	1.810101e-01	4.925575e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535583e+00	2.050553e+02
+	Core repulsion energy:	7.535477e+00	2.050524e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-6.279888e-04	3.927878e-04	9.763126e-05	7.471172e-04		-1.596189e-03	9.983673e-04	2.481539e-04	1.898983e-03
+	Total Dipole moment(SCF):	-5.569686e-04	3.745429e-04	-5.301038e-04	8.552815e-04		-1.415673e-03	9.519932e-04	-1.347390e-03	2.173909e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-2.082421e-03	1.342042e-03	-1.068863e-05	2.477431e-03		-5.292986e-03	3.411131e-03	-2.716780e-05	6.297003e-03
+	Electronic Dipole moment(SCF):	-9.776099e-04	5.897149e-04	-1.105418e-03	1.589161e-03		-2.484837e-03	1.498906e-03	-2.809693e-03	4.039246e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.454432e-03	-9.492539e-04	1.083199e-04	1.740169e-03		3.696797e-03	-2.412763e-03	2.753218e-04	4.423069e-03
+	Core Dipole moment:		4.206413e-04	-2.151721e-04	5.753142e-04	7.444626e-04		1.069164e-03	-5.469129e-04	1.462303e-03	1.892236e-03
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.466571e-01
-	Mulliken charge:	1	H	1.000000e+00	8.664221e-02
-	Mulliken charge:	2	H	1.000000e+00	8.668106e-02
-	Mulliken charge:	3	H	1.000000e+00	8.675948e-02
-	Mulliken charge:	4	H	1.000000e+00	8.657435e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466600e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.663301e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.663492e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.674005e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.665202e-02
 
 
-actual energy change          = -8.839278e-08
-expected energy change        = -6.918324e-08
-actual/expected energy change = 1.277662
+actual energy change          = -1.098784e-08
+expected energy change        = -7.631272e-09
+actual/expected energy change = 1.439844
 
 	====== Optimization Logs ======
-	Energy difference:  -8.839278e-08 [a.u.]
-	Max gradient:  1.523739e-04 [a.u.]
-	Rms gradient:  6.681024e-05 [a.u.]
+	Energy difference:  -1.098784e-08 [a.u.]
+	Max gradient:  7.492502e-05 [a.u.]
+	Rms gradient:  4.570048e-05 [a.u.]
 
 
 
-==========  START: BFGS step 40
+==========  START: BFGS step 33
 
 Eigenvalues of the raw Hessian:
-7.233926e-02,	8.529220e-02,	1.371547e-01,	1.876536e-01,	4.785327e-01,	1.136782e+00
-1.220249e+00,	7.340006e+00,	8.319773e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.186324e-02,	9.748697e-02,	1.425111e-01,	1.601065e-01,	4.809226e-01,	8.103847e-01
+1.260013e+00,	3.169608e+00,	7.650243e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-7.233974e-02,	8.529249e-02,	1.372008e-01,	1.876837e-01,	4.785327e-01,	1.136789e+00
-1.220264e+00,	7.340026e+00,	8.319831e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.186380e-02,	9.748717e-02,	1.425120e-01,	1.601075e-01,	4.809226e-01,	8.103853e-01
+1.260014e+00,	3.169610e+00,	7.650244e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.072340
-3rd lowest eigenvalue of the augmented Hessian = 0.085292
-Calculated RFO step size                       = 0.000561
+2nd lowest eigenvalue of the augmented Hessian = 0.081864
+3rd lowest eigenvalue of the augmented Hessian = 0.097487
+Calculated RFO step size                       = 0.000220
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.930870)
+GDIIS: Lagrange Multiplier is too small. (6.446347e-09)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (6.516161e-09)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (8.828716e-09)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.906006)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-5.724117e-04	-2.228615e-02	-2.909905e-01		-3.029072e-04	-1.179332e-02	-1.539855e-01
-	Atom coordinates:	1	H	1.332940e+00	1.310759e+00	4.985184e-01		7.053614e-01	6.936236e-01	2.638046e-01
-	Atom coordinates:	2	H	-9.637846e-01	-1.000393e+00	1.223621e+00		-5.100128e-01	-5.293851e-01	6.475125e-01
-	Atom coordinates:	3	H	-1.367116e+00	9.764652e-01	-1.436498e+00		-7.234464e-01	5.167231e-01	-7.601617e-01
-	Atom coordinates:	4	H	9.985328e-01	-1.377928e+00	-1.449741e+00		5.284008e-01	-7.291682e-01	-7.671698e-01
+	Atom coordinates:	0	C	-1.227362e-04	-2.258269e-02	-2.912889e-01		-6.494919e-05	-1.195024e-02	-1.541434e-01
+	Atom coordinates:	1	H	1.333425e+00	1.312948e+00	4.936772e-01		7.056182e-01	6.947819e-01	2.612427e-01
+	Atom coordinates:	2	H	-9.618167e-01	-9.964184e-01	1.227005e+00		-5.089715e-01	-5.272819e-01	6.493031e-01
+	Atom coordinates:	3	H	-1.368953e+00	9.738583e-01	-1.437010e+00		-7.244185e-01	5.153436e-01	-7.604330e-01
+	Atom coordinates:	4	H	9.974669e-01	-1.381188e+00	-1.447472e+00		5.278367e-01	-7.308933e-01	-7.659694e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-3.925899e-04	-2.240884e-02	-2.909991e-01		-2.077496e-04	-1.185825e-02	-1.539901e-01
+	Center of Mass:	-8.417891e-05	-2.261222e-02	-2.912037e-01		-4.454556e-05	-1.196587e-02	-1.540984e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-3.926386e-04	-2.240881e-02	-2.909991e-01		-2.077754e-04	-1.185823e-02	-1.539901e-01
+	Center of Core:	-8.418935e-05	-2.261222e-02	-2.912038e-01		-4.455108e-05	-1.196587e-02	-1.540984e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133124e+00	-3.083411e+01
-	Energy of MO:	1	occ	-5.026108e-01	-1.367685e+01
-	Energy of MO:	2	occ	-5.025044e-01	-1.367395e+01
-	Energy of MO:	3	occ	-5.024168e-01	-1.367157e+01
-	Energy of MO:	4	unocc	1.514159e-01	4.120270e+00
-	Energy of MO:	5	unocc	1.809431e-01	4.923751e+00
-	Energy of MO:	6	unocc	1.809918e-01	4.925077e+00
-	Energy of MO:	7	unocc	1.810642e-01	4.927047e+00
+	Energy of MO:	0	occ	-1.133108e+00	-3.083369e+01
+	Energy of MO:	1	occ	-5.025527e-01	-1.367526e+01
+	Energy of MO:	2	occ	-5.024943e-01	-1.367367e+01
+	Energy of MO:	3	occ	-5.024733e-01	-1.367310e+01
+	Energy of MO:	4	unocc	1.514119e-01	4.120159e+00
+	Energy of MO:	5	unocc	1.809785e-01	4.924716e+00
+	Energy of MO:	6	unocc	1.809947e-01	4.925156e+00
+	Energy of MO:	7	unocc	1.810158e-01	4.925729e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535546e+00	2.050543e+02
+	Core repulsion energy:	7.535434e+00	2.050512e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-6.538476e-04	4.388407e-04	2.045395e-04	8.135934e-04		-1.661915e-03	1.115422e-03	5.198876e-04	2.067949e-03
+	Total Dipole moment(SCF):	-4.658130e-04	3.220982e-04	-5.033136e-04	7.576632e-04		-1.183979e-03	8.186921e-04	-1.279296e-03	1.925788e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-2.077722e-03	1.410374e-03	2.725985e-04	2.525944e-03		-5.281042e-03	3.584815e-03	6.928763e-04	6.420310e-03
+	Electronic Dipole moment(SCF):	-7.711192e-04	5.559929e-04	-1.177578e-03	1.513421e-03		-1.959990e-03	1.413193e-03	-2.993106e-03	3.846734e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.423874e-03	-9.715336e-04	-6.805899e-05	1.725087e-03		3.619127e-03	-2.469393e-03	-1.729887e-04	4.384736e-03
+	Core Dipole moment:		3.053062e-04	-2.338947e-04	6.742648e-04	7.762420e-04		7.760112e-04	-5.945012e-04	1.713811e-03	1.973011e-03
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.466581e-01
-	Mulliken charge:	1	H	1.000000e+00	8.664984e-02
-	Mulliken charge:	2	H	1.000000e+00	8.668961e-02
-	Mulliken charge:	3	H	1.000000e+00	8.675384e-02
-	Mulliken charge:	4	H	1.000000e+00	8.656480e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466612e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.663735e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.662920e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.673457e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.666010e-02
 
 
-actual energy change          = -2.435110e-08
-expected energy change        = -1.807662e-08
-actual/expected energy change = 1.347105
+actual energy change          = -1.135952e-08
+expected energy change        = -7.400779e-09
+actual/expected energy change = 1.534908
 
 	====== Optimization Logs ======
-	Energy difference:  -2.435110e-08 [a.u.]
-	Max gradient:  2.011255e-04 [a.u.]
-	Rms gradient:  7.547204e-05 [a.u.]
+	Energy difference:  -1.135952e-08 [a.u.]
+	Max gradient:  7.620688e-05 [a.u.]
+	Rms gradient:  4.185129e-05 [a.u.]
 
 
 
-==========  START: BFGS step 41
+==========  START: BFGS step 34
 
 Eigenvalues of the raw Hessian:
-7.060408e-02,	8.497587e-02,	1.370554e-01,	1.832563e-01,	4.719733e-01,	1.136617e+00
-1.214160e+00,	5.235051e+00,	8.183730e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.059823e-02,	9.207633e-02,	1.441301e-01,	1.619475e-01,	4.520044e-01,	6.898572e-01
+1.260531e+00,	1.926788e+00,	7.687136e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-7.060424e-02,	8.497732e-02,	1.370663e-01,	1.832627e-01,	4.719733e-01,	1.136623e+00
-1.214162e+00,	5.235052e+00,	8.183745e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.059874e-02,	9.207663e-02,	1.441306e-01,	1.619494e-01,	4.520048e-01,	6.898583e-01
+1.260532e+00,	1.926788e+00,	7.687136e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.070604
-3rd lowest eigenvalue of the augmented Hessian = 0.084977
-Calculated RFO step size                       = 0.000274
-Trust radius is 0.300000
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.070604
-3rd lowest eigenvalue of the augmented Hessian = 0.084977
-Calculated RFO step size                       = 0.001161
+2nd lowest eigenvalue of the augmented Hessian = 0.080599
+3rd lowest eigenvalue of the augmented Hessian = 0.092077
+Calculated RFO step size                       = 0.000275
 Trust radius is 0.300000
+GDIIS: Lagrange Multiplier is too small. (5.705114e-09)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (5.736764e-09)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (6.156352e-09)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.917070)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-5.280722e-04	-2.229949e-02	-2.909373e-01		-2.794438e-04	-1.180038e-02	-1.539574e-01
-	Atom coordinates:	1	H	1.332960e+00	1.310855e+00	4.983998e-01		7.053722e-01	6.936745e-01	2.637418e-01
-	Atom coordinates:	2	H	-9.638407e-01	-1.000522e+00	1.223551e+00		-5.100425e-01	-5.294532e-01	6.474755e-01
-	Atom coordinates:	3	H	-1.367123e+00	9.765594e-01	-1.436454e+00		-7.234506e-01	5.167730e-01	-7.601386e-01
-	Atom coordinates:	4	H	9.985321e-01	-1.377977e+00	-1.449649e+00		5.284004e-01	-7.291939e-01	-7.671213e-01
+	Atom coordinates:	0	C	-1.119472e-04	-2.256641e-02	-2.912877e-01		-5.923991e-05	-1.194163e-02	-1.541428e-01
+	Atom coordinates:	1	H	1.333437e+00	1.313060e+00	4.935765e-01		7.056246e-01	6.948413e-01	2.611894e-01
+	Atom coordinates:	2	H	-9.619406e-01	-9.964877e-01	1.226965e+00		-5.090370e-01	-5.273186e-01	6.492818e-01
+	Atom coordinates:	3	H	-1.368895e+00	9.738671e-01	-1.436867e+00		-7.243878e-01	5.153483e-01	-7.603573e-01
+	Atom coordinates:	4	H	9.975098e-01	-1.381256e+00	-1.447476e+00		5.278594e-01	-7.309294e-01	-7.659711e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-3.621796e-04	-2.241799e-02	-2.909626e-01		-1.916572e-04	-1.186309e-02	-1.539708e-01
+	Center of Mass:	-7.677926e-05	-2.260106e-02	-2.912029e-01		-4.062984e-05	-1.195997e-02	-1.540979e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-3.622245e-04	-2.241796e-02	-2.909626e-01		-1.916809e-04	-1.186307e-02	-1.539708e-01
+	Center of Core:	-7.678879e-05	-2.260105e-02	-2.912029e-01		-4.063488e-05	-1.195996e-02	-1.540980e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133117e+00	-3.083393e+01
-	Energy of MO:	1	occ	-5.025934e-01	-1.367637e+01
-	Energy of MO:	2	occ	-5.025161e-01	-1.367427e+01
-	Energy of MO:	3	occ	-5.024175e-01	-1.367158e+01
-	Energy of MO:	4	unocc	1.514142e-01	4.120222e+00
-	Energy of MO:	5	unocc	1.809444e-01	4.923788e+00
-	Energy of MO:	6	unocc	1.809982e-01	4.925251e+00
-	Energy of MO:	7	unocc	1.810521e-01	4.926719e+00
+	Energy of MO:	0	occ	-1.133103e+00	-3.083355e+01
+	Energy of MO:	1	occ	-5.025579e-01	-1.367541e+01
+	Energy of MO:	2	occ	-5.024867e-01	-1.367347e+01
+	Energy of MO:	3	occ	-5.024717e-01	-1.367306e+01
+	Energy of MO:	4	unocc	1.514105e-01	4.120122e+00
+	Energy of MO:	5	unocc	1.809752e-01	4.924625e+00
+	Energy of MO:	6	unocc	1.809889e-01	4.924999e+00
+	Energy of MO:	7	unocc	1.810214e-01	4.925883e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535498e+00	2.050530e+02
+	Core repulsion energy:	7.535396e+00	2.050502e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-6.697129e-04	4.656325e-04	2.528024e-04	8.539544e-04		-1.702241e-03	1.183520e-03	6.425598e-04	2.170536e-03
+	Total Dipole moment(SCF):	-3.507796e-04	2.199380e-04	-4.123942e-04	5.843697e-04		-8.915929e-04	5.590267e-04	-1.048202e-03	1.485320e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.983292e-03	1.403984e-03	4.530080e-04	2.471808e-03		-5.041027e-03	3.568572e-03	1.151432e-03	6.282711e-03
+	Electronic Dipole moment(SCF):	-6.292482e-04	4.943147e-04	-1.083700e-03	1.347110e-03		-1.599390e-03	1.256423e-03	-2.754491e-03	3.424013e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.313579e-03	-9.383516e-04	-2.002056e-04	1.626677e-03		3.338787e-03	-2.385052e-03	-5.088719e-04	4.134600e-03
+	Core Dipole moment:		2.784687e-04	-2.743767e-04	6.713056e-04	7.768389e-04		7.077969e-04	-6.973962e-04	1.706289e-03	1.974528e-03
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.466594e-01
-	Mulliken charge:	1	H	1.000000e+00	8.665604e-02
-	Mulliken charge:	2	H	1.000000e+00	8.669428e-02
-	Mulliken charge:	3	H	1.000000e+00	8.674665e-02
-	Mulliken charge:	4	H	1.000000e+00	8.656247e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466623e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.664185e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.663132e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.672570e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.666340e-02
 
 
-actual energy change          = -1.498223e-08
-expected energy change        = -5.400968e-08
-actual/expected energy change = 1.098312
+actual energy change          = -1.434118e-08
+expected energy change        = -1.029926e-08
+actual/expected energy change = 1.392448
 
 	====== Optimization Logs ======
-	Energy difference:  -1.498223e-08 [a.u.]
-	Max gradient:  1.483236e-04 [a.u.]
-	Rms gradient:  6.056152e-05 [a.u.]
+	Energy difference:  -1.434118e-08 [a.u.]
+	Max gradient:  6.728199e-05 [a.u.]
+	Rms gradient:  3.674187e-05 [a.u.]
 
 
 
-==========  START: BFGS step 42
+==========  START: BFGS step 35
 
 Eigenvalues of the raw Hessian:
-7.585113e-02,	8.486791e-02,	1.369868e-01,	2.162412e-01,	4.634534e-01,	1.129194e+00
-1.183821e+00,	1.953403e+00,	8.174116e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.375311e-02,	9.605292e-02,	1.421797e-01,	1.609944e-01,	4.138940e-01,	5.918910e-01
+1.262301e+00,	1.365367e+00,	7.880444e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-7.585129e-02,	8.486828e-02,	1.369891e-01,	2.162425e-01,	4.634534e-01,	1.129196e+00
-1.183821e+00,	1.953403e+00,	8.174120e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.375470e-02,	9.605363e-02,	1.421801e-01,	1.609976e-01,	4.138956e-01,	5.918920e-01
+1.262302e+00,	1.365367e+00,	7.880445e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.075851
-3rd lowest eigenvalue of the augmented Hessian = 0.084868
-Calculated RFO step size                       = 0.000278
+2nd lowest eigenvalue of the augmented Hessian = 0.083755
+3rd lowest eigenvalue of the augmented Hessian = 0.096054
+Calculated RFO step size                       = 0.000175
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.315641)
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.891449)
+GDIIS: Lagrange Multiplier is too small. (5.613469e-09)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (5.621521e-09)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (5.712246e-09)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.758381)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-4.267484e-04	-2.234874e-02	-2.909090e-01		-2.258255e-04	-1.182645e-02	-1.539424e-01
-	Atom coordinates:	1	H	1.332945e+00	1.310938e+00	4.983108e-01		7.053641e-01	6.937182e-01	2.636947e-01
-	Atom coordinates:	2	H	-9.638921e-01	-1.000593e+00	1.223473e+00		-5.100697e-01	-5.294909e-01	6.474340e-01
-	Atom coordinates:	3	H	-1.367184e+00	9.766783e-01	-1.436392e+00		-7.234825e-01	5.168359e-01	-7.601059e-01
-	Atom coordinates:	4	H	9.985575e-01	-1.378058e+00	-1.449572e+00		5.284139e-01	-7.292367e-01	-7.670803e-01
+	Atom coordinates:	0	C	-1.502168e-04	-2.255958e-02	-2.912406e-01		-7.949130e-05	-1.193801e-02	-1.541179e-01
+	Atom coordinates:	1	H	1.333442e+00	1.313106e+00	4.935089e-01		7.056269e-01	6.948658e-01	2.611537e-01
+	Atom coordinates:	2	H	-9.620136e-01	-9.965153e-01	1.226977e+00		-5.090757e-01	-5.273332e-01	6.492880e-01
+	Atom coordinates:	3	H	-1.368813e+00	9.738413e-01	-1.436809e+00		-7.243446e-01	5.153346e-01	-7.603265e-01
+	Atom coordinates:	4	H	9.975351e-01	-1.381256e+00	-1.447525e+00		5.278729e-01	-7.309292e-01	-7.659973e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-2.926864e-04	-2.245177e-02	-2.909432e-01		-1.548830e-04	-1.188097e-02	-1.539605e-01
+	Center of Mass:	-1.030265e-04	-2.259638e-02	-2.911706e-01		-5.451930e-05	-1.195749e-02	-1.540809e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-2.927227e-04	-2.245175e-02	-2.909431e-01		-1.549022e-04	-1.188095e-02	-1.539605e-01
+	Center of Core:	-1.030393e-04	-2.259637e-02	-2.911707e-01		-5.452606e-05	-1.195748e-02	-1.540809e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133108e+00	-3.083369e+01
-	Energy of MO:	1	occ	-5.025692e-01	-1.367571e+01
-	Energy of MO:	2	occ	-5.025263e-01	-1.367455e+01
-	Energy of MO:	3	occ	-5.024249e-01	-1.367179e+01
-	Energy of MO:	4	unocc	1.514119e-01	4.120160e+00
-	Energy of MO:	5	unocc	1.809517e-01	4.923987e+00
-	Energy of MO:	6	unocc	1.810047e-01	4.925429e+00
-	Energy of MO:	7	unocc	1.810326e-01	4.926187e+00
+	Energy of MO:	0	occ	-1.133103e+00	-3.083354e+01
+	Energy of MO:	1	occ	-5.025573e-01	-1.367539e+01
+	Energy of MO:	2	occ	-5.024897e-01	-1.367355e+01
+	Energy of MO:	3	occ	-5.024691e-01	-1.367299e+01
+	Energy of MO:	4	unocc	1.514104e-01	4.120120e+00
+	Energy of MO:	5	unocc	1.809762e-01	4.924652e+00
+	Energy of MO:	6	unocc	1.809857e-01	4.924911e+00
+	Energy of MO:	7	unocc	1.810235e-01	4.925938e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535435e+00	2.050513e+02
+	Core repulsion energy:	7.535394e+00	2.050501e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-6.728136e-04	4.775814e-04	2.132103e-04	8.521859e-04		-1.710122e-03	1.213891e-03	5.419267e-04	2.166041e-03
+	Total Dipole moment(SCF):	-2.927823e-04	1.207688e-04	-3.212827e-04	4.511420e-04		-7.441785e-04	3.069636e-04	-8.166194e-04	1.146689e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.734350e-03	1.293409e-03	4.840287e-04	2.217017e-03		-4.408280e-03	3.287520e-03	1.230279e-03	5.635095e-03
+	Electronic Dipole moment(SCF):	-6.664465e-04	4.121474e-04	-8.755397e-04	1.174983e-03		-1.693938e-03	1.047574e-03	-2.225400e-03	2.986511e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		1.061537e-03	-8.158280e-04	-2.708184e-04	1.365935e-03		2.698158e-03	-2.073628e-03	-6.883518e-04	3.471861e-03
+	Core Dipole moment:		3.736642e-04	-2.913786e-04	5.542570e-04	7.291963e-04		9.497600e-04	-7.406108e-04	1.408781e-03	1.853433e-03
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.466612e-01
-	Mulliken charge:	1	H	1.000000e+00	8.666099e-02
-	Mulliken charge:	2	H	1.000000e+00	8.669265e-02
-	Mulliken charge:	3	H	1.000000e+00	8.673664e-02
-	Mulliken charge:	4	H	1.000000e+00	8.657095e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466623e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.664201e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.664138e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.671890e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.666006e-02
 
 
-actual energy change          = -2.288785e-08
-expected energy change        = -1.563831e-08
-actual/expected energy change = 1.463576
+actual energy change          = -8.441450e-09
+expected energy change        = -6.264373e-09
+actual/expected energy change = 1.347533
 
 	====== Optimization Logs ======
-	Energy difference:  -2.288785e-08 [a.u.]
-	Max gradient:  1.536038e-04 [a.u.]
-	Rms gradient:  5.748803e-05 [a.u.]
+	Energy difference:  -8.441450e-09 [a.u.]
+	Max gradient:  6.470524e-05 [a.u.]
+	Rms gradient:  2.810027e-05 [a.u.]
 
 
 
-==========  START: BFGS step 43
+==========  START: BFGS step 36
 
 Eigenvalues of the raw Hessian:
-8.247585e-02,	8.483551e-02,	1.369060e-01,	2.383206e-01,	4.705683e-01,	7.931763e-01
-1.143217e+00,	1.262423e+00,	8.228131e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.463051e-02,	1.054075e-01,	1.363427e-01,	1.518662e-01,	3.837936e-01,	5.325964e-01
+1.049499e+00,	1.268962e+00,	7.950973e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-8.247593e-02,	8.483559e-02,	1.369077e-01,	2.383223e-01,	4.705683e-01,	7.931763e-01
-1.143219e+00,	1.262424e+00,	8.228136e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.463150e-02,	1.054084e-01,	1.363429e-01,	1.518666e-01,	3.837938e-01,	5.325965e-01
+1.049499e+00,	1.268963e+00,	7.950974e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.082476
-3rd lowest eigenvalue of the augmented Hessian = 0.084836
-Calculated RFO step size                       = 0.000272
+2nd lowest eigenvalue of the augmented Hessian = 0.084631
+3rd lowest eigenvalue of the augmented Hessian = 0.105408
+Calculated RFO step size                       = 0.000126
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: +0.552904)
+GDIIS: Lagrange Multiplier is too small. (4.485976e-09)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (5.292814e-09)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (5.478907e-09)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (8.775550e-09)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-3.058080e-04	-2.242620e-02	-2.909603e-01		-1.618266e-04	-1.186744e-02	-1.539696e-01
-	Atom coordinates:	1	H	1.332865e+00	1.310941e+00	4.983373e-01		7.053218e-01	6.937202e-01	2.637087e-01
-	Atom coordinates:	2	H	-9.638858e-01	-1.000512e+00	1.223427e+00		-5.100664e-01	-5.294482e-01	6.474097e-01
-	Atom coordinates:	3	H	-1.367286e+00	9.767673e-01	-1.436328e+00		-7.235367e-01	5.168830e-01	-7.600723e-01
-	Atom coordinates:	4	H	9.986129e-01	-1.378154e+00	-1.449565e+00		5.284432e-01	-7.292875e-01	-7.670766e-01
+	Atom coordinates:	0	C	-1.888993e-04	-2.256492e-02	-2.911935e-01		-9.996122e-05	-1.194084e-02	-1.540930e-01
+	Atom coordinates:	1	H	1.333430e+00	1.313101e+00	4.934980e-01		7.056208e-01	6.948632e-01	2.611479e-01
+	Atom coordinates:	2	H	-9.620249e-01	-9.965021e-01	1.227015e+00		-5.090816e-01	-5.273262e-01	6.493085e-01
+	Atom coordinates:	3	H	-1.368751e+00	9.738070e-01	-1.436822e+00		-7.243116e-01	5.153164e-01	-7.603333e-01
+	Atom coordinates:	4	H	9.975342e-01	-1.381225e+00	-1.447587e+00		5.278724e-01	-7.309127e-01	-7.660302e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-2.097392e-04	-2.250490e-02	-2.909784e-01		-1.109892e-04	-1.190908e-02	-1.539791e-01
+	Center of Mass:	-1.295571e-04	-2.260004e-02	-2.911383e-01		-6.855864e-05	-1.195943e-02	-1.540638e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-2.097652e-04	-2.250488e-02	-2.909784e-01		-1.110029e-04	-1.190907e-02	-1.539791e-01
+	Center of Core:	-1.295731e-04	-2.260003e-02	-2.911383e-01		-6.856715e-05	-1.195942e-02	-1.540638e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133104e+00	-3.083357e+01
-	Energy of MO:	1	occ	-5.025504e-01	-1.367520e+01
-	Energy of MO:	2	occ	-5.025229e-01	-1.367445e+01
-	Energy of MO:	3	occ	-5.024438e-01	-1.367230e+01
-	Energy of MO:	4	unocc	1.514107e-01	4.120129e+00
-	Energy of MO:	5	unocc	1.809658e-01	4.924370e+00
-	Energy of MO:	6	unocc	1.810050e-01	4.925435e+00
-	Energy of MO:	7	unocc	1.810154e-01	4.925719e+00
+	Energy of MO:	0	occ	-1.133105e+00	-3.083360e+01
+	Energy of MO:	1	occ	-5.025536e-01	-1.367529e+01
+	Energy of MO:	2	occ	-5.024930e-01	-1.367364e+01
+	Energy of MO:	3	occ	-5.024712e-01	-1.367305e+01
+	Energy of MO:	4	unocc	1.514110e-01	4.120136e+00
+	Energy of MO:	5	unocc	1.809769e-01	4.924673e+00
+	Energy of MO:	6	unocc	1.809866e-01	4.924935e+00
+	Energy of MO:	7	unocc	1.810233e-01	4.925933e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535403e+00	2.050504e+02
+	Core repulsion energy:	7.535410e+00	2.050506e+02
 
 					|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Total Dipole moment(SCF):	-6.439922e-04	4.496012e-04	3.290806e-05	7.860980e-04		-1.636865e-03	1.142773e-03	8.364397e-05	1.998062e-03
+	Total Dipole moment(SCF):	-2.826747e-04	6.052512e-05	-2.734510e-04	3.979243e-04		-7.184876e-04	1.538395e-04	-6.950433e-04	1.011423e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.404690e-03	1.072747e-03	1.760077e-04	1.776209e-03		-3.570365e-03	2.726651e-03	4.473671e-04	4.514673e-03
+	Electronic Dipole moment(SCF):	-7.525618e-04	3.386048e-04	-7.104530e-04	1.088920e-03		-1.912822e-03	8.606478e-04	-1.805792e-03	2.767758e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		7.606974e-04	-6.231454e-04	-1.430997e-04	9.937043e-04		1.933500e-03	-1.583878e-03	-3.637231e-04	2.525745e-03
+	Core Dipole moment:		4.698871e-04	-2.780797e-04	4.370020e-04	6.993518e-04		1.194334e-03	-7.068083e-04	1.110749e-03	1.777575e-03
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.466621e-01
-	Mulliken charge:	1	H	1.000000e+00	8.665860e-02
-	Mulliken charge:	2	H	1.000000e+00	8.667952e-02
-	Mulliken charge:	3	H	1.000000e+00	8.673032e-02
-	Mulliken charge:	4	H	1.000000e+00	8.659365e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466619e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.663997e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.665053e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.671520e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.665618e-02
 
 
-actual energy change          = -2.056646e-08
-expected energy change        = -1.491303e-08
-actual/expected energy change = 1.379094
+actual energy change          = -3.698435e-09
+expected energy change        = -2.729969e-09
+actual/expected energy change = 1.354754
 
 	====== Optimization Logs ======
-	Energy difference:  -2.056646e-08 [a.u.]
-	Max gradient:  8.815750e-05 [a.u.]
-	Rms gradient:  3.868072e-05 [a.u.]
+	Energy difference:  -3.698435e-09 [a.u.]
+	Max gradient:  5.960287e-05 [a.u.]
+	Rms gradient:  2.451078e-05 [a.u.]
 
 
 
-==========  START: BFGS step 44
+==========  START: BFGS step 37
 
 Eigenvalues of the raw Hessian:
-8.480884e-02,	8.800174e-02,	1.361540e-01,	1.488067e-01,	4.838602e-01,	7.441182e-01
-1.141475e+00,	1.230990e+00,	8.212480e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.336990e-02,	9.571337e-02,	1.378896e-01,	1.463435e-01,	3.642399e-01,	5.062323e-01
+9.715513e-01,	1.279149e+00,	6.991428e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-8.481145e-02,	8.800218e-02,	1.361543e-01,	1.488074e-01,	4.838602e-01,	7.441192e-01
-1.141478e+00,	1.230991e+00,	8.212482e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.337006e-02,	9.571385e-02,	1.378899e-01,	1.463437e-01,	3.642401e-01,	5.062323e-01
+9.715514e-01,	1.279149e+00,	6.991428e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.084811
-3rd lowest eigenvalue of the augmented Hessian = 0.088002
-Calculated RFO step size                       = 0.000296
+2nd lowest eigenvalue of the augmented Hessian = 0.083370
+3rd lowest eigenvalue of the augmented Hessian = 0.095714
+Calculated RFO step size                       = 0.000103
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.754735)
+GDIIS: Lagrange Multiplier is too small. (1.765264e-09)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (4.057587e-09)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (4.996586e-09)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (8.790778e-09)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-2.367910e-04	-2.248622e-02	-2.910539e-01		-1.253044e-04	-1.189919e-02	-1.540191e-01
-	Atom coordinates:	1	H	1.332770e+00	1.310882e+00	4.984473e-01		7.052716e-01	6.936887e-01	2.637669e-01
-	Atom coordinates:	2	H	-9.638323e-01	-1.000349e+00	1.223433e+00		-5.100381e-01	-5.293616e-01	6.474128e-01
-	Atom coordinates:	3	H	-1.367362e+00	9.767833e-01	-1.436294e+00		-7.235767e-01	5.168915e-01	-7.600541e-01
-	Atom coordinates:	4	H	9.986607e-01	-1.378214e+00	-1.449621e+00		5.284685e-01	-7.293193e-01	-7.671066e-01
+	Atom coordinates:	0	C	-2.045950e-04	-2.257523e-02	-2.911623e-01		-1.082670e-04	-1.194630e-02	-1.540764e-01
+	Atom coordinates:	1	H	1.333413e+00	1.313091e+00	4.935130e-01		7.056117e-01	6.948577e-01	2.611558e-01
+	Atom coordinates:	2	H	-9.620158e-01	-9.964784e-01	1.227049e+00		-5.090768e-01	-5.273136e-01	6.493264e-01
+	Atom coordinates:	3	H	-1.368711e+00	9.737778e-01	-1.436849e+00		-7.242906e-01	5.153010e-01	-7.603479e-01
+	Atom coordinates:	4	H	9.975183e-01	-1.381199e+00	-1.447640e+00		5.278640e-01	-7.308988e-01	-7.660579e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.624037e-04	-2.254606e-02	-2.910426e-01		-8.594033e-05	-1.193086e-02	-1.540131e-01
+	Center of Mass:	-1.403219e-04	-2.260711e-02	-2.911169e-01		-7.425517e-05	-1.196317e-02	-1.540524e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.624238e-04	-2.254604e-02	-2.910426e-01		-8.595098e-05	-1.193085e-02	-1.540131e-01
+	Center of Core:	-1.403393e-04	-2.260710e-02	-2.911169e-01		-7.426438e-05	-1.196316e-02	-1.540524e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133106e+00	-3.083363e+01
-	Energy of MO:	1	occ	-5.025467e-01	-1.367510e+01
-	Energy of MO:	2	occ	-5.025076e-01	-1.367404e+01
-	Energy of MO:	3	occ	-5.024644e-01	-1.367286e+01
-	Energy of MO:	4	unocc	1.514113e-01	4.120144e+00
-	Energy of MO:	5	unocc	1.809786e-01	4.924717e+00
-	Energy of MO:	6	unocc	1.809981e-01	4.925249e+00
-	Energy of MO:	7	unocc	1.810109e-01	4.925596e+00
+	Energy of MO:	0	occ	-1.133107e+00	-3.083366e+01
+	Energy of MO:	1	occ	-5.025497e-01	-1.367518e+01
+	Energy of MO:	2	occ	-5.024955e-01	-1.367371e+01
+	Energy of MO:	3	occ	-5.024742e-01	-1.367313e+01
+	Energy of MO:	4	unocc	1.514116e-01	4.120152e+00
+	Energy of MO:	5	unocc	1.809775e-01	4.924687e+00
+	Energy of MO:	6	unocc	1.809887e-01	4.924992e+00
+	Energy of MO:	7	unocc	1.810221e-01	4.925901e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535419e+00	2.050508e+02
+	Core repulsion energy:	7.535426e+00	2.050510e+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):	-5.979839e-04	4.001230e-04	-1.660907e-04	7.384235e-04		-1.519924e-03	1.017011e-03	-4.221604e-04	1.876886e-03
+	Total Dipole moment(SCF):	-2.793929e-04	2.944236e-05	-2.518003e-04	3.772673e-04		-7.101460e-04	7.483502e-05	-6.400127e-04	9.589181e-04
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.187001e-03	8.739861e-04	-2.558457e-04	1.496089e-03		-3.017057e-03	2.221452e-03	-6.502950e-04	3.802679e-03
+	Electronic Dipole moment(SCF):	-7.883228e-04	2.818751e-04	-6.110774e-04	1.036495e-03		-2.003717e-03	7.164552e-04	-1.553204e-03	2.634508e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		5.890176e-04	-4.738631e-04	8.975504e-05	7.612778e-04		1.497134e-03	-1.204440e-03	2.281346e-04	1.934976e-03
+	Core Dipole moment:		5.089299e-04	-2.524328e-04	3.592771e-04	6.721696e-04		1.293571e-03	-6.416202e-04	9.131914e-04	1.708485e-03
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.466616e-01
-	Mulliken charge:	1	H	1.000000e+00	8.665104e-02
-	Mulliken charge:	2	H	1.000000e+00	8.666377e-02
-	Mulliken charge:	3	H	1.000000e+00	8.673055e-02
-	Mulliken charge:	4	H	1.000000e+00	8.661629e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466614e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.663879e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.665589e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.671223e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.665452e-02
 
 
-actual energy change          = -9.918300e-09
-expected energy change        = -7.711781e-09
-actual/expected energy change = 1.286123
+actual energy change          = -2.325050e-09
+expected energy change        = -1.504626e-09
+actual/expected energy change = 1.545268
 
 	====== Optimization Logs ======
-	Energy difference:  -9.918300e-09 [a.u.]
-	Max gradient:  4.864059e-05 [a.u.]
-	Rms gradient:  2.862999e-05 [a.u.]
+	Energy difference:  -2.325050e-09 [a.u.]
+	Max gradient:  5.430156e-05 [a.u.]
+	Rms gradient:  2.538998e-05 [a.u.]
 
 
 
-==========  START: BFGS step 45
+==========  START: BFGS step 38
 
 Eigenvalues of the raw Hessian:
-8.273406e-02,	8.491267e-02,	1.139404e-01,	1.371556e-01,	4.736626e-01,	8.062214e-01
-1.141994e+00,	1.220915e+00,	7.673200e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+7.923951e-02,	8.770569e-02,	1.416208e-01,	1.435476e-01,	3.132359e-01,	4.941665e-01
+9.866581e-01,	1.292202e+00,	4.207259e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-8.273557e-02,	8.491569e-02,	1.139407e-01,	1.371569e-01,	4.736626e-01,	8.062230e-01
-1.141998e+00,	1.220916e+00,	7.673201e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+7.923954e-02,	8.770580e-02,	1.416213e-01,	1.435478e-01,	3.132362e-01,	4.941665e-01
+9.866581e-01,	1.292202e+00,	4.207260e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.082736
-3rd lowest eigenvalue of the augmented Hessian = 0.084916
-Calculated RFO step size                       = 0.000167
+2nd lowest eigenvalue of the augmented Hessian = 0.079240
+3rd lowest eigenvalue of the augmented Hessian = 0.087706
+Calculated RFO step size                       = 0.000149
 Trust radius is 0.300000
-GDIIS: GDIIS step direction is too far from reference step. (cosine: -0.927979)
+GDIIS: Lagrange Multiplier is too small. (3.234702e-10)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (1.788093e-09)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (3.417404e-09)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (9.632340e-09)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-2.246594e-04	-2.250743e-02	-2.911074e-01		-1.188846e-04	-1.191042e-02	-1.540474e-01
-	Atom coordinates:	1	H	1.332723e+00	1.310841e+00	4.985226e-01		7.052468e-01	6.936670e-01	2.638068e-01
-	Atom coordinates:	2	H	-9.637957e-01	-1.000251e+00	1.223453e+00		-5.100187e-01	-5.293101e-01	6.474235e-01
-	Atom coordinates:	3	H	-1.367378e+00	9.767628e-01	-1.436286e+00		-7.235855e-01	5.168806e-01	-7.600499e-01
-	Atom coordinates:	4	H	9.986755e-01	-1.378229e+00	-1.449671e+00		5.284763e-01	-7.293272e-01	-7.671330e-01
+	Atom coordinates:	0	C	-2.022037e-04	-2.259574e-02	-2.911204e-01		-1.070016e-04	-1.195715e-02	-1.540543e-01
+	Atom coordinates:	1	H	1.333385e+00	1.313091e+00	4.935459e-01		7.055969e-01	6.948581e-01	2.611732e-01
+	Atom coordinates:	2	H	-9.620051e-01	-9.964421e-01	1.227089e+00		-5.090712e-01	-5.272945e-01	6.493477e-01
+	Atom coordinates:	3	H	-1.368657e+00	9.737313e-01	-1.436886e+00		-7.242619e-01	5.152764e-01	-7.603674e-01
+	Atom coordinates:	4	H	9.974789e-01	-1.381168e+00	-1.447718e+00		5.278431e-01	-7.308828e-01	-7.660992e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.540832e-04	-2.256061e-02	-2.910793e-01		-8.153731e-05	-1.193856e-02	-1.540325e-01
+	Center of Mass:	-1.386819e-04	-2.262118e-02	-2.910882e-01		-7.338731e-05	-1.197061e-02	-1.540372e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.541023e-04	-2.256060e-02	-2.910793e-01		-8.154742e-05	-1.193855e-02	-1.540325e-01
+	Center of Core:	-1.386991e-04	-2.262117e-02	-2.910882e-01		-7.339641e-05	-1.197061e-02	-1.540372e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133109e+00	-3.083372e+01
-	Energy of MO:	1	occ	-5.025498e-01	-1.367519e+01
-	Energy of MO:	2	occ	-5.024980e-01	-1.367378e+01
-	Energy of MO:	3	occ	-5.024733e-01	-1.367310e+01
-	Energy of MO:	4	unocc	1.514121e-01	4.120167e+00
-	Energy of MO:	5	unocc	1.809835e-01	4.924850e+00
-	Energy of MO:	6	unocc	1.809932e-01	4.925116e+00
-	Energy of MO:	7	unocc	1.810130e-01	4.925653e+00
+	Energy of MO:	0	occ	-1.133110e+00	-3.083373e+01
+	Energy of MO:	1	occ	-5.025433e-01	-1.367501e+01
+	Energy of MO:	2	occ	-5.024995e-01	-1.367382e+01
+	Energy of MO:	3	occ	-5.024788e-01	-1.367325e+01
+	Energy of MO:	4	unocc	1.514123e-01	4.120172e+00
+	Energy of MO:	5	unocc	1.809792e-01	4.924734e+00
+	Energy of MO:	6	unocc	1.809916e-01	4.925072e+00
+	Energy of MO:	7	unocc	1.810193e-01	4.925825e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535442e+00	2.050514e+02
+	Core repulsion energy:	7.535446e+00	2.050516e+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):	-5.652108e-04	3.676530e-04	-2.516670e-04	7.197001e-04		-1.436623e-03	9.344808e-04	-6.396738e-04	1.829295e-03
+	Total Dipole moment(SCF):	-2.571166e-04	-5.209718e-06	-2.191220e-04	3.378617e-04		-6.535254e-04	-1.324179e-05	-5.569526e-04	8.587590e-04
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.124051e-03	7.887388e-04	-4.744668e-04	1.452831e-03		-2.857053e-03	2.004774e-03	-1.205975e-03	3.692729e-03
+	Electronic Dipole moment(SCF):	-7.600984e-04	1.962105e-04	-4.742238e-04	9.171349e-04		-1.931978e-03	4.987174e-04	-1.205357e-03	2.331125e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		5.588402e-04	-4.210858e-04	2.227998e-04	7.343401e-04		1.420430e-03	-1.070294e-03	5.663007e-04	1.866507e-03
+	Core Dipole moment:		5.029818e-04	-2.014202e-04	2.551018e-04	5.988637e-04		1.278452e-03	-5.119592e-04	6.484043e-04	1.522160e-03
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.466610e-01
-	Mulliken charge:	1	H	1.000000e+00	8.664622e-02
-	Mulliken charge:	2	H	1.000000e+00	8.665643e-02
-	Mulliken charge:	3	H	1.000000e+00	8.673218e-02
-	Mulliken charge:	4	H	1.000000e+00	8.662615e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466608e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.663935e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.666173e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.670560e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.665417e-02
 
 
-actual energy change          = -3.154526e-09
-expected energy change        = -2.254034e-09
-actual/expected energy change = 1.399502
+actual energy change          = -3.832318e-09
+expected energy change        = -2.488015e-09
+actual/expected energy change = 1.540312
 
 	====== Optimization Logs ======
-	Energy difference:  -3.154526e-09 [a.u.]
-	Max gradient:  5.264624e-05 [a.u.]
-	Rms gradient:  2.918493e-05 [a.u.]
+	Energy difference:  -3.832318e-09 [a.u.]
+	Max gradient:  5.622391e-05 [a.u.]
+	Rms gradient:  2.570838e-05 [a.u.]
 
 
 
-==========  START: BFGS step 46
+==========  START: BFGS step 39
 
 Eigenvalues of the raw Hessian:
-7.635834e-02,	8.484864e-02,	1.167738e-01,	1.370235e-01,	4.660715e-01,	8.040246e-01
-1.142534e+00,	1.216584e+00,	4.988527e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+7.743745e-02,	8.603523e-02,	1.403698e-01,	1.436975e-01,	2.462637e-01,	4.944149e-01
+1.003102e+00,	1.303818e+00,	2.520024e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-7.635852e-02,	8.484940e-02,	1.167741e-01,	1.370242e-01,	4.660715e-01,	8.040250e-01
-1.142536e+00,	1.216584e+00,	4.988528e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+7.743753e-02,	8.603538e-02,	1.403707e-01,	1.436980e-01,	2.462644e-01,	4.944149e-01
+1.003102e+00,	1.303818e+00,	2.520025e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.076359
-3rd lowest eigenvalue of the augmented Hessian = 0.084849
-Calculated RFO step size                       = 0.000113
-Trust radius is 0.300000
-Taking GDIIS step.
-Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.076359
-3rd lowest eigenvalue of the augmented Hessian = 0.084849
-Calculated RFO step size                       = 0.000109
+2nd lowest eigenvalue of the augmented Hessian = 0.077438
+3rd lowest eigenvalue of the augmented Hessian = 0.086035
+Calculated RFO step size                       = 0.000197
 Trust radius is 0.300000
+GDIIS: Lagrange Multiplier is too small. (4.119507e-11)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (4.664253e-10)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (9.995227e-10)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (9.205762e-09)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-2.206380e-04	-2.252089e-02	-2.911395e-01		-1.167566e-04	-1.191754e-02	-1.540644e-01
-	Atom coordinates:	1	H	1.332692e+00	1.310822e+00	4.985740e-01		7.052303e-01	6.936571e-01	2.638340e-01
-	Atom coordinates:	2	H	-9.637760e-01	-1.000187e+00	1.223471e+00		-5.100083e-01	-5.292760e-01	6.474327e-01
-	Atom coordinates:	3	H	-1.367374e+00	9.767376e-01	-1.436278e+00		-7.235830e-01	5.168673e-01	-7.600458e-01
-	Atom coordinates:	4	H	9.986781e-01	-1.378236e+00	-1.449716e+00		5.284777e-01	-7.293309e-01	-7.671565e-01
+	Atom coordinates:	0	C	-1.608206e-04	-2.262929e-02	-2.910657e-01		-8.510260e-05	-1.197491e-02	-1.540253e-01
+	Atom coordinates:	1	H	1.333353e+00	1.313129e+00	4.935898e-01		7.055801e-01	6.948781e-01	2.611965e-01
+	Atom coordinates:	2	H	-9.620119e-01	-9.964036e-01	1.227119e+00		-5.090748e-01	-5.272741e-01	6.493636e-01
+	Atom coordinates:	3	H	-1.368587e+00	9.736633e-01	-1.436915e+00		-7.242250e-01	5.152404e-01	-7.603825e-01
+	Atom coordinates:	4	H	9.974067e-01	-1.381143e+00	-1.447818e+00		5.278049e-01	-7.308696e-01	-7.661522e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.513251e-04	-2.256984e-02	-2.911013e-01		-8.007780e-05	-1.194345e-02	-1.540442e-01
+	Center of Mass:	-1.102992e-04	-2.264419e-02	-2.910507e-01		-5.836782e-05	-1.198279e-02	-1.540174e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.513439e-04	-2.256983e-02	-2.911013e-01		-8.008774e-05	-1.194344e-02	-1.540442e-01
+	Center of Core:	-1.103129e-04	-2.264419e-02	-2.910507e-01		-5.837506e-05	-1.198279e-02	-1.540174e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133112e+00	-3.083379e+01
-	Energy of MO:	1	occ	-5.025524e-01	-1.367526e+01
-	Energy of MO:	2	occ	-5.024943e-01	-1.367367e+01
-	Energy of MO:	3	occ	-5.024764e-01	-1.367319e+01
-	Energy of MO:	4	unocc	1.514128e-01	4.120185e+00
-	Energy of MO:	5	unocc	1.809849e-01	4.924889e+00
-	Energy of MO:	6	unocc	1.809911e-01	4.925059e+00
-	Energy of MO:	7	unocc	1.810153e-01	4.925717e+00
+	Energy of MO:	0	occ	-1.133113e+00	-3.083381e+01
+	Energy of MO:	1	occ	-5.025346e-01	-1.367477e+01
+	Energy of MO:	2	occ	-5.025031e-01	-1.367392e+01
+	Energy of MO:	3	occ	-5.024860e-01	-1.367345e+01
+	Energy of MO:	4	unocc	1.514131e-01	4.120192e+00
+	Energy of MO:	5	unocc	1.809833e-01	4.924845e+00
+	Energy of MO:	6	unocc	1.809945e-01	4.925150e+00
+	Energy of MO:	7	unocc	1.810142e-01	4.925686e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535461e+00	2.050520e+02
+	Core repulsion energy:	7.535467e+00	2.050521e+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):	-5.301267e-04	3.381741e-04	-2.916443e-04	6.931468e-04		-1.347448e-03	8.595530e-04	-7.412861e-04	1.761804e-03
+	Total Dipole moment(SCF):	-1.905812e-04	-3.773052e-05	-1.586945e-04	2.508560e-04		-4.844091e-04	-9.590144e-05	-4.033614e-04	6.376125e-04
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-1.078964e-03	7.257787e-04	-5.942501e-04	1.429703e-03		-2.742453e-03	1.844746e-03	-1.510433e-03	3.633943e-03
+	Electronic Dipole moment(SCF):	-5.906224e-04	8.022730e-05	-2.777812e-04	6.575969e-04		-1.501213e-03	2.039175e-04	-7.060496e-04	1.671445e-03
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		5.488371e-04	-3.876046e-04	3.026058e-04	7.369055e-04		1.395005e-03	-9.851929e-04	7.691474e-04	1.873027e-03
+	Core Dipole moment:		4.000412e-04	-1.179578e-04	1.190867e-04	4.337380e-04		1.016804e-03	-2.998190e-04	3.026882e-04	1.102452e-03
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.466605e-01
-	Mulliken charge:	1	H	1.000000e+00	8.664342e-02
-	Mulliken charge:	2	H	1.000000e+00	8.665251e-02
-	Mulliken charge:	3	H	1.000000e+00	8.673223e-02
-	Mulliken charge:	4	H	1.000000e+00	8.663231e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466603e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.664443e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.666721e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.669229e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.665633e-02
 
 
-actual energy change          = -2.758878e-09
-expected energy change        = -1.648616e-09
-actual/expected energy change = 1.628000
+actual energy change          = -5.854458e-09
+expected energy change        = -3.933434e-09
+actual/expected energy change = 1.488384
 
 	====== Optimization Logs ======
-	Energy difference:  -2.758878e-09 [a.u.]
-	Max gradient:  5.105171e-05 [a.u.]
-	Rms gradient:  2.696312e-05 [a.u.]
+	Energy difference:  -5.854458e-09 [a.u.]
+	Max gradient:  5.862624e-05 [a.u.]
+	Rms gradient:  2.477946e-05 [a.u.]
 
 
 
-==========  START: BFGS step 47
+==========  START: BFGS step 40
 
 Eigenvalues of the raw Hessian:
-7.680107e-02,	8.491672e-02,	1.201635e-01,	1.369828e-01,	4.564769e-01,	8.719694e-01
-1.141600e+00,	1.192043e+00,	1.851015e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.400843e-02,	8.551185e-02,	1.347777e-01,	1.439005e-01,	1.867022e-01,	5.008408e-01
+1.006910e+00,	1.308424e+00,	1.607483e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-7.680116e-02,	8.491693e-02,	1.201637e-01,	1.369831e-01,	4.564769e-01,	8.719696e-01
-1.141601e+00,	1.192043e+00,	1.851016e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.400869e-02,	8.551227e-02,	1.347793e-01,	1.439008e-01,	1.867031e-01,	5.008409e-01
+1.006910e+00,	1.308425e+00,	1.607484e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.076801
-3rd lowest eigenvalue of the augmented Hessian = 0.084917
-Calculated RFO step size                       = 0.000170
+2nd lowest eigenvalue of the augmented Hessian = 0.084009
+3rd lowest eigenvalue of the augmented Hessian = 0.085512
+Calculated RFO step size                       = 0.000202
 Trust radius is 0.300000
-GDIIS: Lagrange Multiplier is too small. (6.181319e-09)
-GDIIS: Lagrange Multiplier is too small. (8.054538e-09)
+GDIIS: Lagrange Multiplier is too small. (4.649931e-12)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (8.650416e-11)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (1.784761e-10)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (5.484092e-09)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-2.048719e-04	-2.254790e-02	-2.911753e-01		-1.084135e-04	-1.193184e-02	-1.540833e-01
-	Atom coordinates:	1	H	1.332643e+00	1.310823e+00	4.986421e-01		7.052042e-01	6.936575e-01	2.638700e-01
-	Atom coordinates:	2	H	-9.637663e-01	-1.000097e+00	1.223493e+00		-5.100032e-01	-5.292287e-01	6.474448e-01
-	Atom coordinates:	3	H	-1.367344e+00	9.766908e-01	-1.436251e+00		-7.235671e-01	5.168425e-01	-7.600311e-01
-	Atom coordinates:	4	H	9.986722e-01	-1.378252e+00	-1.449799e+00		5.284746e-01	-7.293395e-01	-7.672003e-01
+	Atom coordinates:	0	C	-7.695641e-05	-2.266533e-02	-2.910179e-01		-4.072358e-05	-1.199397e-02	-1.540001e-01
+	Atom coordinates:	1	H	1.333341e+00	1.313216e+00	4.936168e-01		7.055739e-01	6.949241e-01	2.612107e-01
+	Atom coordinates:	2	H	-9.620552e-01	-9.963913e-01	1.227107e+00		-5.090977e-01	-5.272676e-01	6.493571e-01
+	Atom coordinates:	3	H	-1.368533e+00	9.735987e-01	-1.436904e+00		-7.241963e-01	5.152062e-01	-7.603766e-01
+	Atom coordinates:	4	H	9.973233e-01	-1.381142e+00	-1.447891e+00		5.277608e-01	-7.308687e-01	-7.661912e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.405119e-04	-2.258837e-02	-2.911258e-01		-7.435569e-05	-1.195325e-02	-1.540571e-01
+	Center of Mass:	-5.278074e-05	-2.266890e-02	-2.910179e-01		-2.793036e-05	-1.199587e-02	-1.540000e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.405293e-04	-2.258836e-02	-2.911258e-01		-7.436491e-05	-1.195324e-02	-1.540571e-01
+	Center of Core:	-5.278728e-05	-2.266890e-02	-2.910179e-01		-2.793383e-05	-1.199587e-02	-1.540000e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133115e+00	-3.083388e+01
-	Energy of MO:	1	occ	-5.025540e-01	-1.367530e+01
-	Energy of MO:	2	occ	-5.024977e-01	-1.367377e+01
-	Energy of MO:	3	occ	-5.024742e-01	-1.367313e+01
-	Energy of MO:	4	unocc	1.514138e-01	4.120211e+00
-	Energy of MO:	5	unocc	1.809826e-01	4.924826e+00
-	Energy of MO:	6	unocc	1.809931e-01	4.925113e+00
-	Energy of MO:	7	unocc	1.810180e-01	4.925791e+00
+	Energy of MO:	0	occ	-1.133113e+00	-3.083383e+01
+	Energy of MO:	1	occ	-5.025256e-01	-1.367453e+01
+	Energy of MO:	2	occ	-5.025027e-01	-1.367390e+01
+	Energy of MO:	3	occ	-5.024961e-01	-1.367372e+01
+	Energy of MO:	4	unocc	1.514133e-01	4.120198e+00
+	Energy of MO:	5	unocc	1.809896e-01	4.925016e+00
+	Energy of MO:	6	unocc	1.809958e-01	4.925184e+00
+	Energy of MO:	7	unocc	1.810072e-01	4.925495e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535487e+00	2.050527e+02
+	Core repulsion energy:	7.535473e+00	2.050523e+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):	-4.473344e-04	2.762061e-04	-3.235735e-04	6.173311e-04		-1.137011e-03	7.020459e-04	-8.224420e-04	1.569099e-03
+	Total Dipole moment(SCF):	-8.277078e-05	-4.571147e-05	-7.708414e-05	1.219939e-04		-2.103824e-04	-1.161870e-04	-1.959284e-04	3.100776e-04
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-9.569532e-04	5.966212e-04	-7.152053e-04	1.335378e-03		-2.432333e-03	1.516460e-03	-1.817871e-03	3.394194e-03
+	Electronic Dipole moment(SCF):	-2.741998e-04	-1.738820e-05	-7.734470e-05	2.854297e-04		-6.969466e-04	-4.419640e-05	-1.965907e-04	7.254900e-04
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		5.096188e-04	-3.204152e-04	3.916317e-04	7.181592e-04		1.295322e-03	-8.144143e-04	9.954288e-04	1.825379e-03
+	Core Dipole moment:		1.914291e-04	-2.832327e-05	2.605581e-07	1.935132e-04		4.865642e-04	-7.199058e-05	6.622727e-07	4.918616e-04
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.466597e-01
-	Mulliken charge:	1	H	1.000000e+00	8.664093e-02
-	Mulliken charge:	2	H	1.000000e+00	8.664828e-02
-	Mulliken charge:	3	H	1.000000e+00	8.672815e-02
-	Mulliken charge:	4	H	1.000000e+00	8.664236e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466601e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.665486e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.666934e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.667478e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.666110e-02
 
 
-actual energy change          = -6.089567e-09
-expected energy change        = -3.905671e-09
-actual/expected energy change = 1.559160
+actual energy change          = -5.863342e-09
+expected energy change        = -4.271220e-09
+actual/expected energy change = 1.372756
 
 	====== Optimization Logs ======
-	Energy difference:  -6.089567e-09 [a.u.]
-	Max gradient:  4.747890e-05 [a.u.]
-	Rms gradient:  2.544596e-05 [a.u.]
+	Energy difference:  -5.863342e-09 [a.u.]
+	Max gradient:  5.042970e-05 [a.u.]
+	Rms gradient:  2.079730e-05 [a.u.]
 
 
 
-==========  START: BFGS step 48
+==========  START: BFGS step 41
 
 Eigenvalues of the raw Hessian:
-7.953835e-02,	8.524090e-02,	1.205971e-01,	1.369360e-01,	4.068572e-01,	7.129856e-01
-9.883455e-01,	1.146670e+00,	1.289058e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.469973e-02,	1.013693e-01,	1.172388e-01,	1.436919e-01,	1.555184e-01,	5.051874e-01
+9.910085e-01,	1.162861e+00,	1.321518e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Eigenvalues of the level shifted hessian:
-7.953875e-02,	8.524125e-02,	1.205979e-01,	1.369366e-01,	4.068573e-01,	7.129858e-01
-9.883456e-01,	1.146671e+00,	1.289058e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
+8.470101e-02,	1.013697e-01,	1.172394e-01,	1.436920e-01,	1.555186e-01,	5.051874e-01
+9.910087e-01,	1.162862e+00,	1.321519e+00,	1.000000e+03,	1.000000e+03,	1.000000e+03
 1.000000e+03,	1.000000e+03,	1.000000e+03
 Lowest eigenvalue of the augmented Hessian     = -0.000000
-2nd lowest eigenvalue of the augmented Hessian = 0.079539
-3rd lowest eigenvalue of the augmented Hessian = 0.085241
-Calculated RFO step size                       = 0.000237
+2nd lowest eigenvalue of the augmented Hessian = 0.084701
+3rd lowest eigenvalue of the augmented Hessian = 0.101370
+Calculated RFO step size                       = 0.000144
 Trust radius is 0.300000
-GDIIS: Lagrange Multiplier is too small. (6.324825e-09)
+GDIIS: Lagrange Multiplier is too small. (4.747505e-13)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (8.477892e-12)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (3.542994e-11)
+Recalculate GDIIS step without the oldest error vector.
+GDIIS: Lagrange Multiplier is too small. (1.131080e-09)
+Recalculate GDIIS step without the oldest error vector.
+There is only one error vector.
 				| i-th | atom type |   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Atom coordinates:	0	C	-1.590581e-04	-2.259569e-02	-2.911900e-01		-8.416995e-05	-1.195712e-02	-1.540911e-01
-	Atom coordinates:	1	H	1.332579e+00	1.310884e+00	4.986977e-01		7.051703e-01	6.936897e-01	2.638994e-01
-	Atom coordinates:	2	H	-9.637990e-01	-1.000010e+00	1.223508e+00		-5.100204e-01	-5.291824e-01	6.474527e-01
-	Atom coordinates:	3	H	-1.367270e+00	9.766253e-01	-1.436182e+00		-7.235281e-01	5.168078e-01	-7.599949e-01
-	Atom coordinates:	4	H	9.986493e-01	-1.378287e+00	-1.449923e+00		5.284624e-01	-7.293581e-01	-7.672661e-01
+	Atom coordinates:	0	C	-1.067413e-05	-2.268002e-02	-2.910067e-01		-5.648507e-06	-1.200175e-02	-1.539941e-01
+	Atom coordinates:	1	H	1.333362e+00	1.313293e+00	4.936043e-01		7.055845e-01	6.949648e-01	2.612041e-01
+	Atom coordinates:	2	H	-9.621086e-01	-9.964157e-01	1.227060e+00		-5.091259e-01	-5.272805e-01	6.493322e-01
+	Atom coordinates:	3	H	-1.368530e+00	9.735811e-01	-1.436860e+00		-7.241949e-01	5.151969e-01	-7.603534e-01
+	Atom coordinates:	4	H	9.972877e-01	-1.381162e+00	-1.447887e+00		5.277419e-01	-7.308795e-01	-7.661889e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Mass:	-1.090904e-04	-2.262114e-02	-2.911359e-01		-5.772816e-05	-1.197059e-02	-1.540625e-01
+	Center of Mass:	-7.320879e-06	-2.267898e-02	-2.910102e-01		-3.874042e-06	-1.200120e-02	-1.539960e-01
 
 			|   x[a.u.]   |   y[a.u.]   |   z[a.u.]   |		|  x[angst.]  |  y[angst.]  |  z[angst.]  |
-	Center of Core:	-1.091039e-04	-2.262114e-02	-2.911360e-01		-5.773532e-05	-1.197059e-02	-1.540625e-01
+	Center of Core:	-7.321787e-06	-2.267898e-02	-2.910102e-01		-3.874523e-06	-1.200120e-02	-1.539960e-01
 
 			| i-th | occ/unocc |  e[a.u.]  |  e[eV]  | 
-	Energy of MO:	0	occ	-1.133118e+00	-3.083397e+01
-	Energy of MO:	1	occ	-5.025496e-01	-1.367518e+01
-	Energy of MO:	2	occ	-5.025074e-01	-1.367403e+01
-	Energy of MO:	3	occ	-5.024711e-01	-1.367304e+01
-	Energy of MO:	4	unocc	1.514146e-01	4.120233e+00
-	Energy of MO:	5	unocc	1.809798e-01	4.924752e+00
-	Energy of MO:	6	unocc	1.809978e-01	4.925240e+00
-	Energy of MO:	7	unocc	1.810181e-01	4.925792e+00
+	Energy of MO:	0	occ	-1.133112e+00	-3.083378e+01
+	Energy of MO:	1	occ	-5.025156e-01	-1.367425e+01
+	Energy of MO:	2	occ	-5.025049e-01	-1.367396e+01
+	Energy of MO:	3	occ	-5.025026e-01	-1.367390e+01
+	Energy of MO:	4	unocc	1.514128e-01	4.120186e+00
+	Energy of MO:	5	unocc	1.809940e-01	4.925137e+00
+	Energy of MO:	6	unocc	1.809966e-01	4.925209e+00
+	Energy of MO:	7	unocc	1.810007e-01	4.925319e+00
 
 				|   [a.u.]   |   [eV]   |
 	Electronic energy(SCF):	-6.727465e+00	-1.830651e+02
 	Note that this electronic energy includes core-repulsions.
 
 				|   [a.u.]   |   [eV]   |
-	Core repulsion energy:	7.535508e+00	2.050533e+02
+	Core repulsion energy:	7.535460e+00	2.050519e+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):	-2.920064e-04	1.690128e-04	-3.100551e-04	4.582218e-04		-7.422063e-04	4.295878e-04	-7.880815e-04	1.164684e-03
+	Total Dipole moment(SCF):	-7.912691e-06	-2.374319e-05	-2.599212e-05	3.608241e-05		-2.011206e-05	-6.034917e-05	-6.606540e-05	9.171235e-05
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Electronic Dipole moment(SCF):	-6.876635e-04	3.705554e-04	-7.384359e-04	1.074933e-03		-1.747867e-03	9.418582e-04	-1.876917e-03	2.732207e-03
+	Electronic Dipole moment(SCF):	-3.446459e-05	-3.197444e-05	1.591214e-06	4.703940e-05		-8.760027e-05	-8.127093e-05	4.044462e-06	1.195622e-04
 
 					|  x[a.u.]  |  y[a.u.]  |  z[a.u.]  |  magnitude[a.u.]  |		|  x[debye]  |  y[debye]  |  z[debye]  |  magnitude[debye]  |
-	Core Dipole moment:		3.956571e-04	-2.015426e-04	4.283809e-04	6.169880e-04		1.005660e-03	-5.122703e-04	1.088836e-03	1.568227e-03
+	Core Dipole moment:		2.655190e-05	8.231253e-06	-2.758334e-05	3.916117e-05		6.748822e-05	2.092176e-05	-7.010986e-05	9.953779e-05
 
-				| i-th | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
-	Mulliken charge:	0	C	4.000000e+00	-3.466591e-01
-	Mulliken charge:	1	H	1.000000e+00	8.664187e-02
-	Mulliken charge:	2	H	1.000000e+00	8.664643e-02
-	Mulliken charge:	3	H	1.000000e+00	8.671447e-02
-	Mulliken charge:	4	H	1.000000e+00	8.665632e-02
+				| k-th eigenstate | i-th atom | atom type | core charge[a.u.] | Mulliken charge[a.u.]| 
+	Mulliken charge:	0	0	C	4.000000e+00	-3.466604e-01
+	Mulliken charge:	0	1	H	1.000000e+00	8.666343e-02
+	Mulliken charge:	0	2	H	1.000000e+00	8.666726e-02
+	Mulliken charge:	0	3	H	1.000000e+00	8.666493e-02
+	Mulliken charge:	0	4	H	1.000000e+00	8.666482e-02
 
 
-actual energy change          = -1.055159e-08
-expected energy change        = -6.975067e-09
-actual/expected energy change = 1.512758
+actual energy change          = -2.608994e-09
+expected energy change        = -2.090005e-09
+actual/expected energy change = 1.248319
 
 	====== Optimization Logs ======
-	Energy difference:  -1.055159e-08 [a.u.]
-	Max gradient:  4.365823e-05 [a.u.]
-	Rms gradient:  2.170897e-05 [a.u.]
+	Energy difference:  -2.608994e-09 [a.u.]
+	Max gradient:  2.643494e-05 [a.u.]
+	Rms gradient:  1.238105e-05 [a.u.]
 
 
 		Geometry otimization met convergence criterion(^^b
@@ -3712,14 +3456,14 @@ actual/expected energy change = 1.512758
 
 **********  DONE: Geometry optimization  **********
 	Summary for memory usage:
-		Max Heap: 0.178968[MB].
-		Current Heap(Leaked): 0.000000[MB].
+		Max Heap: 0.180408[MB].
+		Current Heap(Leaked): 0.000480[MB].
 
 
      >>>>>  The MolDS finished normally!  <<<<<
-     >>>>>  CPU time: 5.4[s].  <<<<<
-     >>>>>  Elapsed time: 1[s].  <<<<<
-     >>>>>  Elapsed time(OMP): 1.08518[s].  <<<<<
+     >>>>>  CPU time: 13.92[s].  <<<<<
+     >>>>>  Elapsed time: 2[s].  <<<<<
+     >>>>>  Elapsed time(OMP): 2.83213[s].  <<<<<
      >>>>>  See you.  <<<<<