Index: tests/regression/Fragmentation/Automation/pre/BondFragment02.out
===================================================================
--- tests/regression/Fragmentation/Automation/pre/BondFragment02.out	(revision 23d10f2a7f08748470f73c2de10a305adf45f983)
+++ tests/regression/Fragmentation/Automation/pre/BondFragment02.out	(revision 23d10f2a7f08748470f73c2de10a305adf45f983)
@@ -0,0 +1,1083 @@
+
+                    MPQC: Massively Parallel Quantum Chemistry
+                                   Version 2.3.1
+
+  Machine:    i686-pc-linux-gnu
+  User:       heber@Atlas
+  Start Time: Sat Apr 21 15:46:37 2012
+
+  Using ProcMessageGrp for message passing (number of nodes = 1).
+  Using PthreadThreadGrp for threading (number of threads = 1).
+  Using ProcMemoryGrp for distributed shared memory.
+  Total number of processors = 1
+
+  Using IntegralV3 by default for molecular integrals evaluation
+
+  Reading file /home/heber/install/share/mpqc/2.3.1/atominfo.kv.
+  Reading file /home/heber/install/share/mpqc/2.3.1/basis/3-21g.kv.
+
+  CLSCF::init: total charge = 0
+
+  docc = [ 5 ]
+  nbasis = 17
+
+  Molecular formula CH4
+
+  MPQC options:
+    matrixkit     = <ReplSCMatrixKit>
+    filename      = BondFragment02
+    restart_file  = BondFragment02.ckpt
+    restart       = yes
+    checkpoint    = yes
+    savestate     = no
+    do_energy     = yes
+    do_gradient   = yes
+    optimize      = no
+    write_pdb     = no
+    print_mole    = yes
+    print_timings = yes
+
+  SCF::compute: energy accuracy = 1.0000000e-08
+
+  nuclear repulsion energy =   13.4353379522
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Starting from core Hamiltonian guess
+
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.01935
+  Minimum orthogonalization residual = 0.0337148
+  Beginning iterations.  Basis is 3-21G.
+                 14142 integrals
+  iter     1 energy =  -39.7763906372 delta = 1.97161e-01
+                 14163 integrals
+  iter     2 energy =  -39.9543190655 delta = 6.50954e-02
+                 14118 integrals
+  iter     3 energy =  -39.9740428226 delta = 2.35287e-02
+                 14163 integrals
+  iter     4 energy =  -39.9766949974 delta = 4.61447e-03
+                 14142 integrals
+  iter     5 energy =  -39.9767385603 delta = 1.46117e-03
+                 14163 integrals
+  iter     6 energy =  -39.9767398287 delta = 2.30994e-04
+                 14163 integrals
+  iter     7 energy =  -39.9767398340 delta = 1.67153e-05
+                 14112 integrals
+  iter     8 energy =  -39.9767398348 delta = 1.76494e-06
+                 14163 integrals
+  iter     9 energy =  -39.9767398341 delta = 9.76570e-08
+
+  HOMO is     5   A =  -0.542942
+  LUMO is     6   A =   0.294773
+
+  total scf energy =  -39.9767398341
+
+  SCF::compute: gradient accuracy = 1.0000000e-06
+
+  Total Gradient:
+       1   H   0.0000012184   0.0029423768  -0.0041660062
+       2   H   0.0000012184   0.0029423768   0.0041660062
+       3   H   0.0041557279  -0.0029428245  -0.0000000000
+       4   H  -0.0041554983  -0.0029446206  -0.0000000000
+       5   C  -0.0000026663   0.0000026916   0.0000000000
+
+  Value of the MolecularEnergy:  -39.9767398341
+
+
+  Gradient of the MolecularEnergy:
+      1    0.0000012184
+      2    0.0029423768
+      3   -0.0041660062
+      4    0.0000012184
+      5    0.0029423768
+      6    0.0041660062
+      7    0.0041557279
+      8   -0.0029428245
+      9   -0.0000000000
+     10   -0.0041554983
+     11   -0.0029446206
+     12   -0.0000000000
+     13   -0.0000026663
+     14    0.0000026916
+     15    0.0000000000
+
+  The external rank is 6
+  Computing molecular hessian from 19 displacements:
+  Starting at displacement: 0
+  Hessian options: 
+    displacement: 0.0100000000 bohr
+    gradient_accuracy: 0.0000100000 au
+    eliminate_cubic_terms: yes
+    only_totally_symmetric: no
+
+  Beginning displacement 0:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4353379522
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0193456831
+  Minimum orthogonalization residual = 0.0337147792
+  Beginning iterations.  Basis is 3-21G.
+                 14142 integrals
+  iter     1 energy =  -39.9767361553 delta = 2.05397e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767398338 delta = 1.86299e-06
+                 14163 integrals
+  iter     3 energy =  -39.9767398340 delta = 8.54426e-07
+                 14163 integrals
+  iter     4 energy =  -39.9767398340 delta = 2.57059e-07
+                 14163 integrals
+  iter     5 energy =  -39.9767398340 delta = 2.19361e-07
+                 14163 integrals
+  iter     6 energy =  -39.9767398341 delta = 1.28730e-07
+                 14163 integrals
+  iter     7 energy =  -39.9767398341 delta = 4.06888e-07
+
+  HOMO is     5   A =  -0.542942
+  LUMO is     6   A =   0.294773
+
+  total scf energy =  -39.9767398341
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0000012184   0.0029423771  -0.0041660067
+       2   H   0.0000012184   0.0029423771   0.0041660067
+       3   H   0.0041557284  -0.0029428249  -0.0000000000
+       4   H  -0.0041554988  -0.0029446210  -0.0000000000
+       5   C  -0.0000026663   0.0000026916  -0.0000000000
+
+  Beginning displacement 1:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4442689763
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0217857242
+  Minimum orthogonalization residual = 0.0336376712
+  Beginning iterations.  Basis is 3-21G.
+                 14142 integrals
+  iter     1 energy =  -39.9767133659 delta = 2.05460e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767401759 delta = 6.38669e-04
+                 14163 integrals
+  iter     3 energy =  -39.9767417577 delta = 1.94325e-04
+                 14163 integrals
+  iter     4 energy =  -39.9767419002 delta = 6.25299e-05
+                 14137 integrals
+  iter     5 energy =  -39.9767419103 delta = 1.83406e-05
+                 14163 integrals
+  iter     6 energy =  -39.9767419131 delta = 4.49128e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767419131 delta = 1.51269e-07
+
+  HOMO is     5   A =  -0.541816
+  LUMO is     6   A =   0.294962
+
+  total scf energy =  -39.9767419131
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0005187161   0.0030218562  -0.0034903314
+       2   H   0.0004581448   0.0032369683   0.0037722763
+       3   H   0.0055364503  -0.0037822295  -0.0000416398
+       4   H  -0.0014107699  -0.0015522224   0.0000199269
+       5   C  -0.0051025413  -0.0009243726  -0.0002602320
+
+  Beginning displacement 2:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4186633176
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0147794583
+  Minimum orthogonalization residual = 0.0338585867
+  Beginning iterations.  Basis is 3-21G.
+                 14126 integrals
+  iter     1 energy =  -39.9766396482 delta = 2.05232e-01
+                 14163 integrals
+  iter     2 energy =  -39.9766629137 delta = 8.53393e-04
+                 14147 integrals
+  iter     3 energy =  -39.9766649643 delta = 2.21556e-04
+                 14163 integrals
+  iter     4 energy =  -39.9766651733 delta = 5.42672e-05
+                 14147 integrals
+  iter     5 energy =  -39.9766651999 delta = 2.80808e-05
+                 14126 integrals
+  iter     6 energy =  -39.9766652010 delta = 6.75613e-06
+                 14163 integrals
+  iter     7 energy =  -39.9766652008 delta = 2.14648e-07
+
+  HOMO is     5   A =  -0.541546
+  LUMO is     6   A =   0.294394
+
+  total scf energy =  -39.9766652008
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0002105806   0.0049532073  -0.0070498232
+       2   H  -0.0000481387   0.0025112687   0.0037406011
+       3   H   0.0052368804  -0.0038884404  -0.0000549471
+       4   H  -0.0035363771  -0.0027973211   0.0002007512
+       5   C  -0.0018629452  -0.0007787145   0.0031634180
+
+  Beginning displacement 3:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4325771957
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0185780399
+  Minimum orthogonalization residual = 0.0337374591
+  Beginning iterations.  Basis is 3-21G.
+                 14130 integrals
+  iter     1 energy =  -39.9766573575 delta = 2.05490e-01
+                 14163 integrals
+  iter     2 energy =  -39.9766922543 delta = 8.00020e-04
+                 14151 integrals
+  iter     3 energy =  -39.9766947713 delta = 2.30307e-04
+                 14163 integrals
+  iter     4 energy =  -39.9766949989 delta = 6.93069e-05
+                 14144 integrals
+  iter     5 energy =  -39.9766950252 delta = 2.59739e-05
+                 14163 integrals
+  iter     6 energy =  -39.9766950267 delta = 6.84227e-06
+                 14163 integrals
+  iter     7 energy =  -39.9766950267 delta = 1.83213e-07
+
+  HOMO is     5   A =  -0.541562
+  LUMO is     6   A =   0.294696
+
+  total scf energy =  -39.9766950267
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H  -0.0000221378   0.0030391276  -0.0045327707
+       2   H   0.0000890122   0.0009646900   0.0009480369
+       3   H   0.0052194058  -0.0038398543  -0.0002744463
+       4   H  -0.0061693860  -0.0045612752  -0.0003894161
+       5   C   0.0008831058   0.0043973119   0.0042485963
+
+  Beginning displacement 4:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4292292433
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0176822776
+  Minimum orthogonalization residual = 0.0337680796
+  Beginning iterations.  Basis is 3-21G.
+                 14126 integrals
+  iter     1 energy =  -39.9766838606 delta = 2.05377e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767104923 delta = 7.07751e-04
+                 14145 integrals
+  iter     3 energy =  -39.9767127224 delta = 2.09758e-04
+                 14126 integrals
+  iter     4 energy =  -39.9767129303 delta = 7.83747e-05
+                 14163 integrals
+  iter     5 energy =  -39.9767129344 delta = 1.28461e-05
+                 14140 integrals
+  iter     6 energy =  -39.9767129350 delta = 4.31529e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767129350 delta = 1.72984e-07
+
+  HOMO is     5   A =  -0.541802
+  LUMO is     6   A =   0.294636
+
+  total scf energy =  -39.9767129350
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H  -0.0005109330   0.0027535969  -0.0039488968
+       2   H   0.0001239567   0.0035107770   0.0047764653
+       3   H   0.0040476340  -0.0037165128   0.0001960642
+       4   H  -0.0042804839  -0.0036074727  -0.0004407104
+       5   C   0.0006198261   0.0010596116  -0.0005829223
+
+  Beginning displacement 5:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4311029390
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0181948762
+  Minimum orthogonalization residual = 0.0337515075
+  Beginning iterations.  Basis is 3-21G.
+                 14126 integrals
+  iter     1 energy =  -39.9767054984 delta = 2.05410e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767066292 delta = 4.84223e-04
+                 14147 integrals
+  iter     3 energy =  -39.9767073512 delta = 1.40319e-04
+                 14163 integrals
+  iter     4 energy =  -39.9767073998 delta = 4.15837e-05
+                 14127 integrals
+  iter     5 energy =  -39.9767074015 delta = 6.89667e-06
+                 14163 integrals
+  iter     6 energy =  -39.9767074017 delta = 2.49094e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767074017 delta = 1.70776e-07
+
+  HOMO is     5   A =  -0.541643
+  LUMO is     6   A =   0.294673
+
+  total scf energy =  -39.9767074017
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H  -0.0001736461   0.0022537622  -0.0022040251
+       2   H  -0.0002852893   0.0032233339   0.0047335820
+       3   H   0.0047469608  -0.0036791124   0.0005313924
+       4   H  -0.0053012279  -0.0037445522   0.0006420238
+       5   C   0.0010132026   0.0019465685  -0.0037029731
+
+  Beginning displacement 6:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4207645840
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0153557801
+  Minimum orthogonalization residual = 0.0338410541
+  Beginning iterations.  Basis is 3-21G.
+                 14122 integrals
+  iter     1 energy =  -39.9766730905 delta = 2.05328e-01
+                 14163 integrals
+  iter     2 energy =  -39.9766715403 delta = 5.45219e-04
+                 14147 integrals
+  iter     3 energy =  -39.9766723240 delta = 1.49327e-04
+                 14163 integrals
+  iter     4 energy =  -39.9766723851 delta = 3.86672e-05
+                 14142 integrals
+  iter     5 energy =  -39.9766723915 delta = 1.36801e-05
+                 14163 integrals
+  iter     6 energy =  -39.9766723917 delta = 3.75673e-06
+                 14163 integrals
+  iter     7 energy =  -39.9766723917 delta = 2.22150e-07
+
+  HOMO is     5   A =  -0.541476
+  LUMO is     6   A =   0.294443
+
+  total scf energy =  -39.9766723917
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0004283437   0.0016731637  -0.0029482028
+       2   H  -0.0001213702   0.0036223623   0.0054884332
+       3   H   0.0061904250  -0.0044758001  -0.0003917123
+       4   H  -0.0048163978  -0.0037237724   0.0001648545
+       5   C  -0.0016810007   0.0029040465  -0.0023133726
+
+  Beginning displacement 7:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4304498673
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0180153291
+  Minimum orthogonalization residual = 0.0337577605
+  Beginning iterations.  Basis is 3-21G.
+                 14126 integrals
+  iter     1 energy =  -39.9767147253 delta = 2.05459e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767103423 delta = 3.69627e-04
+                 14148 integrals
+  iter     3 energy =  -39.9767106607 delta = 9.09228e-05
+                 14163 integrals
+  iter     4 energy =  -39.9767106932 delta = 1.97731e-05
+                 14148 integrals
+  iter     5 energy =  -39.9767106962 delta = 8.69386e-06
+                 14119 integrals
+  iter     6 energy =  -39.9767106960 delta = 2.34096e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767106964 delta = 1.69112e-07
+
+  HOMO is     5   A =  -0.541310
+  LUMO is     6   A =   0.294662
+
+  total scf energy =  -39.9767106964
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0000916152   0.0022639513  -0.0035680612
+       2   H   0.0007422309   0.0026356549   0.0046589159
+       3   H   0.0056654361  -0.0036162052   0.0006101642
+       4   H  -0.0041653013  -0.0031480813  -0.0000428643
+       5   C  -0.0023339809   0.0018646803  -0.0016581547
+
+  Beginning displacement 8:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4154748056
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0139137775
+  Minimum orthogonalization residual = 0.0338877218
+  Beginning iterations.  Basis is 3-21G.
+                 14118 integrals
+  iter     1 energy =  -39.9766335130 delta = 2.05300e-01
+                 14163 integrals
+  iter     2 energy =  -39.9766540240 delta = 8.63095e-04
+                 14142 integrals
+  iter     3 energy =  -39.9766566613 delta = 2.56591e-04
+                 14163 integrals
+  iter     4 energy =  -39.9766568955 delta = 7.92765e-05
+                 14140 integrals
+  iter     5 energy =  -39.9766569209 delta = 2.64531e-05
+                 14163 integrals
+  iter     6 energy =  -39.9766569203 delta = 6.01149e-06
+                 14163 integrals
+  iter     7 energy =  -39.9766569203 delta = 2.79126e-07
+
+  HOMO is     5   A =  -0.541197
+  LUMO is     6   A =   0.294329
+
+  total scf energy =  -39.9766569203
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H  -0.0000307825   0.0042818901  -0.0052919156
+       2   H   0.0001798753   0.0048149004   0.0058988421
+       3   H   0.0038908179  -0.0022687054   0.0000332641
+       4   H  -0.0050815986  -0.0032117577  -0.0001761548
+       5   C   0.0010416879  -0.0036163274  -0.0004640358
+
+  Beginning displacement 9:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4323960773
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0185428297
+  Minimum orthogonalization residual = 0.0337389091
+  Beginning iterations.  Basis is 3-21G.
+                 14130 integrals
+  iter     1 energy =  -39.9766804074 delta = 2.05509e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767116413 delta = 7.91443e-04
+                 14152 integrals
+  iter     3 energy =  -39.9767139322 delta = 2.21464e-04
+                 14163 integrals
+  iter     4 energy =  -39.9767141429 delta = 6.10877e-05
+                 14145 integrals
+  iter     5 energy =  -39.9767141718 delta = 2.76395e-05
+                 14117 integrals
+  iter     6 energy =  -39.9767141730 delta = 6.87029e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767141730 delta = 1.77539e-07
+
+  HOMO is     5   A =  -0.542121
+  LUMO is     6   A =   0.294698
+
+  total scf energy =  -39.9767141730
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H  -0.0003395547   0.0030164240  -0.0044324648
+       2   H  -0.0000730973   0.0028591045   0.0039511485
+       3   H   0.0063537720  -0.0042094836   0.0000028751
+       4   H  -0.0028540424  -0.0014503758  -0.0002603613
+       5   C  -0.0030870775  -0.0002156691   0.0007388025
+
+  Beginning displacement 10:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4263986943
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0168982994
+  Minimum orthogonalization residual = 0.0337927643
+  Beginning iterations.  Basis is 3-21G.
+                 14134 integrals
+  iter     1 energy =  -39.9766207615 delta = 2.05361e-01
+                 14163 integrals
+  iter     2 energy =  -39.9766817816 delta = 9.61856e-04
+                 14145 integrals
+  iter     3 energy =  -39.9766859188 delta = 2.93098e-04
+                 14120 integrals
+  iter     4 energy =  -39.9766863169 delta = 1.11100e-04
+                 14163 integrals
+  iter     5 energy =  -39.9766863042 delta = 1.68421e-05
+                 14136 integrals
+  iter     6 energy =  -39.9766863051 delta = 6.57462e-06
+                 14163 integrals
+  iter     7 energy =  -39.9766863053 delta = 2.28490e-07
+
+  HOMO is     5   A =  -0.540813
+  LUMO is     6   A =   0.294568
+
+  total scf energy =  -39.9766863053
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H  -0.0005168580   0.0028700805  -0.0048482586
+       2   H  -0.0004543688   0.0026561115   0.0045661566
+       3   H   0.0027551976  -0.0020823034   0.0000412772
+       4   H  -0.0068310048  -0.0042749638  -0.0000201975
+       5   C   0.0050470339   0.0008310752   0.0002610223
+
+  Beginning displacement 11:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4521708437
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0239434151
+  Minimum orthogonalization residual = 0.0335677544
+  Beginning iterations.  Basis is 3-21G.
+                 14138 integrals
+  iter     1 energy =  -39.9767332193 delta = 2.05572e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767673263 delta = 8.65913e-04
+                 14159 integrals
+  iter     3 energy =  -39.9767694012 delta = 2.26554e-04
+                 14163 integrals
+  iter     4 energy =  -39.9767696187 delta = 5.36272e-05
+                 14159 integrals
+  iter     5 energy =  -39.9767696453 delta = 2.85754e-05
+                 14138 integrals
+  iter     6 energy =  -39.9767696463 delta = 6.58364e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767696464 delta = 1.93172e-07
+
+  HOMO is     5   A =  -0.542435
+  LUMO is     6   A =   0.295132
+
+  total scf energy =  -39.9767696464
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H  -0.0002021735   0.0008671180  -0.0011959093
+       2   H   0.0000501010   0.0033710096   0.0045880285
+       3   H   0.0030592411  -0.0019877175   0.0000540270
+       4   H  -0.0047728144  -0.0030882504  -0.0002014396
+       5   C   0.0018656458   0.0008378404  -0.0032447066
+
+  Beginning displacement 12:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4382851491
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0201393870
+  Minimum orthogonalization residual = 0.0336879383
+  Beginning iterations.  Basis is 3-21G.
+                 14134 integrals
+  iter     1 energy =  -39.9766717988 delta = 2.05313e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767104071 delta = 7.96647e-04
+                 14154 integrals
+  iter     3 energy =  -39.9767129196 delta = 2.28040e-04
+                 14163 integrals
+  iter     4 energy =  -39.9767131467 delta = 7.11454e-05
+                 14141 integrals
+  iter     5 energy =  -39.9767131727 delta = 2.49528e-05
+                 14163 integrals
+  iter     6 energy =  -39.9767131731 delta = 6.86445e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767131731 delta = 1.84308e-07
+
+  HOMO is     5   A =  -0.541037
+  LUMO is     6   A =   0.294821
+
+  total scf energy =  -39.9767131731
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0000251641   0.0028461299  -0.0038022560
+       2   H  -0.0000878015   0.0048362468   0.0072736618
+       3   H   0.0030807404  -0.0020419817   0.0002674453
+       4   H  -0.0020932907  -0.0013016998   0.0003764469
+       5   C  -0.0009248123  -0.0043386952  -0.0041152980
+
+  Beginning displacement 13:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4413643512
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0210010519
+  Minimum orthogonalization residual = 0.0336627457
+  Beginning iterations.  Basis is 3-21G.
+                 14134 integrals
+  iter     1 energy =  -39.9767149601 delta = 2.05422e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767485058 delta = 7.09040e-04
+                 14152 integrals
+  iter     3 energy =  -39.9767507384 delta = 2.11254e-04
+                 14134 integrals
+  iter     4 energy =  -39.9767509435 delta = 7.86923e-05
+                 14163 integrals
+  iter     5 energy =  -39.9767509512 delta = 1.27831e-05
+                 14142 integrals
+  iter     6 energy =  -39.9767509517 delta = 4.47014e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767509517 delta = 1.62159e-07
+
+  HOMO is     5   A =  -0.542370
+  LUMO is     6   A =   0.294903
+
+  total scf energy =  -39.9767509517
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0005156796   0.0031316351  -0.0043840064
+       2   H  -0.0001221827   0.0023705763   0.0035521778
+       3   H   0.0042658321  -0.0021724709  -0.0001964440
+       4   H  -0.0040273936  -0.0022820146   0.0004395150
+       5   C  -0.0006319354  -0.0010477259   0.0005887576
+
+  Beginning displacement 14:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4394936271
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0204899303
+  Minimum orthogonalization residual = 0.0336786638
+  Beginning iterations.  Basis is 3-21G.
+                 14134 integrals
+  iter     1 energy =  -39.9767245582 delta = 2.05388e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767328603 delta = 4.82967e-04
+                 14152 integrals
+  iter     3 energy =  -39.9767335818 delta = 1.39912e-04
+                 14163 integrals
+  iter     4 energy =  -39.9767336302 delta = 4.28315e-05
+                 14131 integrals
+  iter     5 energy =  -39.9767336319 delta = 6.12437e-06
+                 14163 integrals
+  iter     6 energy =  -39.9767336318 delta = 2.46435e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767336318 delta = 1.19576e-07
+
+  HOMO is     5   A =  -0.541391
+  LUMO is     6   A =   0.294858
+
+  total scf energy =  -39.9767336318
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0001803609   0.0035977692  -0.0060991269
+       2   H   0.0002860731   0.0026582016   0.0035958934
+       3   H   0.0035661379  -0.0022112842  -0.0005264464
+       4   H  -0.0030012724  -0.0021396208  -0.0006330408
+       5   C  -0.0010312996  -0.0019050658   0.0036627208
+
+  Beginning displacement 15:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4499915299
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0233491196
+  Minimum orthogonalization residual = 0.0335873697
+  Beginning iterations.  Basis is 3-21G.
+                 14138 integrals
+  iter     1 energy =  -39.9767499864 delta = 2.05471e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767627626 delta = 5.50631e-04
+                 14161 integrals
+  iter     3 energy =  -39.9767635484 delta = 1.52963e-04
+                 14163 integrals
+  iter     4 energy =  -39.9767636105 delta = 3.61316e-05
+                 14154 integrals
+  iter     5 energy =  -39.9767636170 delta = 1.49935e-05
+                 14163 integrals
+  iter     6 energy =  -39.9767636173 delta = 3.39849e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767636173 delta = 1.32822e-07
+
+  HOMO is     5   A =  -0.541916
+  LUMO is     6   A =   0.295087
+
+  total scf energy =  -39.9767636173
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H  -0.0004328509   0.0042011117  -0.0053590855
+       2   H   0.0001252426   0.0022502980   0.0028352506
+       3   H   0.0020665920  -0.0013736840   0.0003879228
+       4   H  -0.0034903844  -0.0021652627  -0.0001632553
+       5   C   0.0017314007  -0.0029124630   0.0022991674
+
+  Beginning displacement 16:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4401224208
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0206606757
+  Minimum orthogonalization residual = 0.0336737870
+  Beginning iterations.  Basis is 3-21G.
+                 14138 integrals
+  iter     1 energy =  -39.9767340618 delta = 2.05336e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767405995 delta = 3.73713e-04
+                 14160 integrals
+  iter     3 energy =  -39.9767409201 delta = 8.91254e-05
+                 14163 integrals
+  iter     4 energy =  -39.9767409503 delta = 2.01653e-05
+                 14162 integrals
+  iter     5 energy =  -39.9767409534 delta = 8.92517e-06
+                 14125 integrals
+  iter     6 energy =  -39.9767409538 delta = 2.42718e-06
+
+  HOMO is     5   A =  -0.541983
+  LUMO is     6   A =   0.294875
+
+  total scf energy =  -39.9767409538
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H  -0.0000920889   0.0036171975  -0.0047554567
+       2   H  -0.0007393041   0.0032544874   0.0036828009
+       3   H   0.0026257345  -0.0022505994  -0.0006009556
+       4   H  -0.0041480269  -0.0027422800   0.0000436330
+       5   C   0.0023536854  -0.0018788055   0.0016299784
+
+  Beginning displacement 17:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4552088507
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0247814451
+  Minimum orthogonalization residual = 0.0335428417
+  Beginning iterations.  Basis is 3-21G.
+                 14142 integrals
+  iter     1 energy =  -39.9767359272 delta = 2.05505e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767779897 delta = 8.70289e-04
+                 14163 integrals
+  iter     3 energy =  -39.9767806387 delta = 2.60398e-04
+                 14163 integrals
+  iter     4 energy =  -39.9767808726 delta = 7.69012e-05
+                 14152 integrals
+  iter     5 energy =  -39.9767808966 delta = 2.83058e-05
+                 14163 integrals
+  iter     6 energy =  -39.9767808987 delta = 5.74924e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767808987 delta = 2.10867e-07
+
+  HOMO is     5   A =  -0.542112
+  LUMO is     6   A =   0.295205
+
+  total scf energy =  -39.9767808987
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0000329330   0.0015940022  -0.0030175999
+       2   H  -0.0001763769   0.0010467924   0.0023830217
+       3   H   0.0044159934  -0.0036185400  -0.0000335344
+       4   H  -0.0032300755  -0.0026740420   0.0001770648
+       5   C  -0.0010424741   0.0036517874   0.0004910478
+
+  Beginning displacement 18:
+  Molecule: setting point group to c1
+  Displacement is A in c1.  Using point group c1 for displaced molecule.
+
+  SCF::compute: energy accuracy = 1.0000000e-07
+
+  nuclear repulsion energy =   13.4383581670
+
+  integral intermediate storage = 25746 bytes
+  integral cache = 31971806 bytes
+  Using symmetric orthogonalization.
+  n(basis):            17
+  Maximum orthogonalization residual = 4.0201735900
+  Minimum orthogonalization residual = 0.0336871425
+  Beginning iterations.  Basis is 3-21G.
+                 14134 integrals
+  iter     1 energy =  -39.9766951681 delta = 2.05294e-01
+                 14163 integrals
+  iter     2 energy =  -39.9767301306 delta = 7.87541e-04
+                 14156 integrals
+  iter     3 energy =  -39.9767324092 delta = 2.18678e-04
+                 14163 integrals
+  iter     4 energy =  -39.9767326173 delta = 6.25207e-05
+                 14148 integrals
+  iter     5 energy =  -39.9767326454 delta = 2.68625e-05
+                 14117 integrals
+  iter     6 energy =  -39.9767326462 delta = 6.90287e-06
+                 14163 integrals
+  iter     7 energy =  -39.9767326465 delta = 1.79891e-07
+
+  HOMO is     5   A =  -0.542142
+  LUMO is     6   A =   0.294829
+
+  total scf energy =  -39.9767326465
+
+  SCF::compute: gradient accuracy = 1.0000000e-05
+
+  Total Gradient:
+       1   H   0.0003395660   0.0028665444  -0.0038983899
+       2   H   0.0000752253   0.0030257908   0.0043813014
+       3   H   0.0019183353  -0.0016417021  -0.0000043060
+       4   H  -0.0054276096  -0.0044239852   0.0002632223
+       5   C   0.0030944829   0.0001733521  -0.0007418278
+  The external rank is 6
+
+  Frequencies (cm-1; negative is imaginary):
+  A
+     1  3211.43
+     2  3211.36
+     3  3211.34
+     4  3123.91
+     5  1742.40
+     6  1742.39
+     7  1531.02
+     8  1530.98
+     9  1530.97
+
+  THERMODYNAMIC ANALYSIS:
+
+  Contributions to the nonelectronic enthalpy at 298.15 K:
+                     kJ/mol       kcal/mol
+    E0vib        =  124.6258      29.7863
+    Evib(T)      =    0.0433       0.0104
+    Erot(T)      =    3.7185       0.8887
+    Etrans(T)    =    3.7185       0.8887
+    PV(T)        =    2.4790       0.5925
+    Total nonelectronic enthalpy:
+    H_nonel(T)   =  134.5850      32.1666
+
+  Contributions to the entropy at 298.15 K and 1.0 atm:
+                     J/(mol*K)    cal/(mol*K)
+    S_trans(T,P) =  143.3501      34.2615
+    S_rot(T)     =   63.0020      15.0578
+    S_vib(T)     =    0.1645       0.0393
+    S_el         =    0.0000       0.0000
+    Total entropy:
+    S_total(T,P) =  206.5166      49.3586
+  
+  Various data used for thermodynamic analysis:
+  
+  Nonlinear molecule
+  Principal moments of inertia (amu*angstrom^2): 3.19303, 3.19307, 3.19315
+  Point group: c1
+  Order of point group: 1
+  Rotational symmetry number: 1
+  Rotational temperatures (K): 7.5960, 7.5959, 7.5957
+  Electronic degeneracy: 1
+
+  Function Parameters:
+    value_accuracy    = 4.697690e-08 (1.000000e-07)
+    gradient_accuracy = 4.697690e-06 (1.000000e-06)
+    hessian_accuracy  = 0.000000e+00 (1.000000e-04)
+
+  Molecule:
+    Molecular formula: CH4
+    molecule<Molecule>: (
+      symmetry = c1
+      unit = "angstrom"
+      {  n atoms                        geometry                     }={
+         1     H [    6.7799132640     6.8879846520     5.8900000000]
+         2     H [    6.7799132640     6.8879846520     7.6700000000]
+         3     H [    7.6698906760     5.6293673980     6.7800000000]
+         4     H [    5.8899596010     5.6293338150     6.7800000000]
+         5     C [    6.7799132640     6.2586846520     6.7800000000]
+      }
+    )
+    Atomic Masses:
+        1.00783    1.00783    1.00783    1.00783   12.00000
+
+  Electronic basis:
+    GaussianBasisSet:
+      nbasis = 17
+      nshell = 11
+      nprim  = 18
+      name = "3-21G"
+  SCF Parameters:
+    maxiter = 200
+    density_reset_frequency = 10
+    level_shift = 0.000000
+
+  CLSCF Parameters:
+    charge = 0.0000000000
+    ndocc = 5
+    docc = [ 5 ]
+
+                               CPU Wall
+mpqc:                         6.98 7.02
+  calc:                       0.38 0.38
+    compute gradient:         0.14 0.14
+      nuc rep:                -0.00 0.00
+      one electron gradient:  0.02 0.02
+      overlap gradient:       0.00 0.00
+      two electron gradient:  0.12 0.12
+        contribution:         0.10 0.10
+          start thread:       0.10 0.10
+          stop thread:        -0.00 0.00
+        setup:                0.01 0.01
+    vector:                   0.24 0.24
+      density:                0.00 0.00
+      evals:                  0.01 0.01
+      extrap:                 0.01 0.01
+      fock:                   0.17 0.17
+        accum:                0.00 0.00
+        ao_gmat:              0.16 0.16
+          start thread:       0.16 0.16
+          stop thread:        0.00 0.00
+        init pmax:            -0.00 0.00
+        local data:           0.01 0.00
+        setup:                0.00 0.00
+        sum:                  0.00 0.00
+        symm:                 0.00 0.00
+  hessian:                    6.49 6.54
+    compute gradient:         2.64 2.67
+      nuc rep:                -0.00 0.00
+      one electron gradient:  0.35 0.34
+      overlap gradient:       0.09 0.09
+      two electron gradient:  2.20 2.24
+        contribution:         1.95 1.98
+          start thread:       1.94 1.97
+          stop thread:        0.00 0.00
+        setup:                0.25 0.26
+    vector:                   3.78 3.81
+      density:                0.04 0.05
+      evals:                  0.14 0.12
+      extrap:                 0.13 0.14
+      fock:                   2.76 2.76
+        accum:                0.00 0.00
+        ao_gmat:              2.63 2.63
+          start thread:       2.60 2.62
+          stop thread:        0.00 0.00
+        init pmax:            0.01 0.01
+        local data:           0.06 0.04
+        setup:                0.01 0.01
+        sum:                  0.00 0.00
+        symm:                 0.02 0.05
+  input:                      0.10 0.10
+
+  End Time: Sat Apr 21 15:46:44 2012
+
