diff --git a/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/convert/h2o.hf.out b/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/convert/h2o.hf.out
deleted file mode 120000
index ae030e7ec..000000000
--- a/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/convert/h2o.hf.out
+++ /dev/null
@@ -1 +0,0 @@
-../gms/h2o.hf.out
\ No newline at end of file
diff --git a/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/convert/h2o.ptcl.xml b/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/convert/h2o.ptcl.xml
deleted file mode 100644
index 0b5e08b44..000000000
--- a/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/convert/h2o.ptcl.xml
+++ /dev/null
@@ -1,43 +0,0 @@
-<?xml version="1.0"?>
-<qmcsystem>
-  <particleset name="e">
-    <group name="u" size="4">
-      <parameter name="charge">-1</parameter>
-      <attrib name="position" datatype="posArray">
- -6.6027728640e-01  2.5780019676e-01 -1.4667985018e-01
-  2.2161708024e-02  6.4959700188e-02 -7.2057692919e-01
- -1.7154101002e-02  3.2910251634e-01 -6.4446821907e-01
-  6.8623254359e-01 -1.5032219953e+00  1.3264698787e+00
-</attrib>
-    </group>
-    <group name="d" size="4">
-      <parameter name="charge">-1</parameter>
-      <attrib name="position" datatype="posArray">
- -2.3973462188e-01  6.8167605170e-01  4.2273945152e-02
- -2.1914254639e-01  6.8676896037e-01  6.5321927941e-02
-  1.3382082573e-01 -1.3409754056e-01  6.9860707916e-01
-  4.6552136660e-01  8.7657082698e-01  1.1137241817e+00
-</attrib>
-    </group>
-  </particleset>
-  <particleset name="ion0" size="3">
-    <group name="O">
-      <parameter name="charge">6</parameter>
-      <parameter name="valence">4</parameter>
-      <parameter name="atomicnumber">8</parameter>
-    </group>
-    <group name="H">
-      <parameter name="charge">1</parameter>
-      <parameter name="valence">1</parameter>
-      <parameter name="atomicnumber">1</parameter>
-    </group>
-    <attrib name="position" datatype="posArray">
-  0.0000000000e+00  0.0000000000e+00  0.0000000000e+00
- -0.0000000000e+00 -1.4308249289e+00  1.1078707576e+00
-  0.0000000000e+00  1.4308249289e+00  1.1078707576e+00
-</attrib>
-    <attrib name="ionid" datatype="stringArray">
- O H H 
-</attrib>
-  </particleset>
-</qmcsystem>
diff --git a/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/convert/h2o.wfs.xml b/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/convert/h2o.wfs.xml
deleted file mode 100644
index 40e37139c..000000000
--- a/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/convert/h2o.wfs.xml
+++ /dev/null
@@ -1,1958 +0,0 @@
-<?xml version="1.0"?>
-<qmcsystem>
-  <wavefunction id="psi0" target="e">
-    <determinantset name="LCAOBSet" type="MolecularOrbital" transform="yes" source="ion0">
-      <basisset name="LCAOBSet">
-        <atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="O" normalized="no">
-          <grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
-          <!-- Possible substitution O00 by a Slater-type orbital
-  <basisGroup rid="O00" n="0" l="0" type="Slater">
-    <radfunc exponent="1.13763" contraction="1.0"/>
-  </basisGroup>
--->
-          <basisGroup rid="O00" n="0" l="0" type="Gaussian">
-            <radfunc exponent="1.253460000000e-01" contraction="5.574095889400e-02"/>
-            <radfunc exponent="2.680220000000e-01" contraction="3.048477751890e-01"/>
-            <radfunc exponent="5.730980000000e-01" contraction="4.537516653790e-01"/>
-            <radfunc exponent="1.225429000000e+00" contraction="2.959257817680e-01"/>
-            <radfunc exponent="2.620277000000e+00" contraction="1.956698557000e-02"/>
-            <radfunc exponent="5.602818000000e+00" contraction="-1.286269051440e-01"/>
-            <radfunc exponent="1.198024500000e+01" contraction="1.202399113300e-02"/>
-            <radfunc exponent="2.561680100000e+01" contraction="4.069997000000e-04"/>
-            <radfunc exponent="5.477521600000e+01" contraction="-7.599994400000e-05"/>
-          </basisGroup>
-          <basisGroup rid="O10" n="1" l="0" type="Gaussian">
-            <radfunc exponent="1.686633000000e+00" contraction="1.000000000000e+00"/>
-          </basisGroup>
-          <basisGroup rid="O20" n="2" l="0" type="Gaussian">
-            <radfunc exponent="2.379970000000e-01" contraction="1.000000000000e+00"/>
-          </basisGroup>
-          <basisGroup rid="O31" n="3" l="1" type="Gaussian">
-            <radfunc exponent="8.359800000000e-02" contraction="4.495798060300e-02"/>
-            <radfunc exponent="1.670170000000e-01" contraction="1.501749352080e-01"/>
-            <radfunc exponent="3.336730000000e-01" contraction="2.559988895500e-01"/>
-            <radfunc exponent="6.666270000000e-01" contraction="2.818788783850e-01"/>
-            <radfunc exponent="1.331816000000e+00" contraction="2.428348952300e-01"/>
-            <radfunc exponent="2.660761000000e+00" contraction="1.611339304790e-01"/>
-            <radfunc exponent="5.315785000000e+00" contraction="8.230796448900e-02"/>
-            <radfunc exponent="1.062010800000e+01" contraction="3.989898278600e-02"/>
-            <radfunc exponent="2.121731800000e+01" contraction="4.678997981000e-03"/>
-          </basisGroup>
-          <basisGroup rid="O41" n="4" l="1" type="Gaussian">
-            <radfunc exponent="1.846960000000e-01" contraction="1.000000000000e+00"/>
-          </basisGroup>
-          <basisGroup rid="O51" n="5" l="1" type="Gaussian">
-            <radfunc exponent="6.006210000000e-01" contraction="1.000000000000e+00"/>
-          </basisGroup>
-          <basisGroup rid="O62" n="6" l="2" type="Gaussian">
-            <radfunc exponent="6.693400000000e-01" contraction="1.000000000000e+00"/>
-          </basisGroup>
-          <basisGroup rid="O72" n="7" l="2" type="Gaussian">
-            <radfunc exponent="2.404278000000e+00" contraction="1.000000000000e+00"/>
-          </basisGroup>
-          <basisGroup rid="O83" n="8" l="3" type="Gaussian">
-            <radfunc exponent="1.423104000000e+00" contraction="1.000000000000e+00"/>
-          </basisGroup>
-        </atomicBasisSet>
-        <atomicBasisSet name="Gaussian-G2" angular="cartesian" type="Gaussian" elementType="H" normalized="no">
-          <grid type="log" ri="1.e-6" rf="1.e2" npts="1001"/>
-          <!-- Possible substitution H00 by a Slater-type orbital
-  <basisGroup rid="H00" n="0" l="0" type="Slater">
-    <radfunc exponent="1.47231" contraction="1.0"/>
-  </basisGroup>
--->
-          <basisGroup rid="H00" n="0" l="0" type="Gaussian">
-            <radfunc exponent="8.700887800000e+00" contraction="6.271822462700e-02"/>
-            <radfunc exponent="1.955520500000e+00" contraction="2.619585423470e-01"/>
-            <radfunc exponent="5.590436000000e-01" contraction="7.570104581320e-01"/>
-          </basisGroup>
-          <basisGroup rid="H10" n="1" l="0" type="Gaussian">
-            <radfunc exponent="1.649254000000e-01" contraction="1.000000000000e+00"/>
-          </basisGroup>
-          <basisGroup rid="H20" n="2" l="0" type="Gaussian">
-            <radfunc exponent="3.206250000000e-02" contraction="1.000000000000e+00"/>
-          </basisGroup>
-          <basisGroup rid="H31" n="3" l="1" type="Gaussian">
-            <radfunc exponent="7.900744000000e-01" contraction="1.000000000000e+00"/>
-          </basisGroup>
-          <basisGroup rid="H41" n="4" l="1" type="Gaussian">
-            <radfunc exponent="1.523514000000e-01" contraction="1.000000000000e+00"/>
-          </basisGroup>
-          <basisGroup rid="H52" n="5" l="2" type="Gaussian">
-            <radfunc exponent="8.838179000000e-01" contraction="1.000000000000e+00"/>
-          </basisGroup>
-        </atomicBasisSet>
-      </basisset>
-      <slaterdeterminant>
-        <determinant id="updet" size="4">
-          <occupation mode="ground"/>
-          <coefficient size="57" id="updetC">
-  8.56319000000000e-01 -1.06750000000000e-02 -9.24550000000000e-02  0.00000000000000e+00
-  0.00000000000000e+00  1.26393000000000e-01  0.00000000000000e+00  0.00000000000000e+00
- -3.68840000000000e-02  0.00000000000000e+00  0.00000000000000e+00 -2.07730000000000e-02
- -1.12000000000000e-04  9.06000000000000e-04 -7.94000000000000e-04  0.00000000000000e+00
-  0.00000000000000e+00  0.00000000000000e+00 -3.51300000000000e-03  2.29100000000000e-03
-  1.22100000000000e-03  0.00000000000000e+00  0.00000000000000e+00  0.00000000000000e+00
-  0.00000000000000e+00  0.00000000000000e+00 -1.63400000000000e-03  0.00000000000000e+00
- -1.81900000000000e-03  0.00000000000000e+00  4.01100000000000e-03  0.00000000000000e+00
-  0.00000000000000e+00  0.00000000000000e+00  1.52778000000000e-01  3.87120000000000e-02
- -8.84000000000000e-04  0.00000000000000e+00  2.80600000000000e-02 -1.68630000000000e-02
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-        </determinant>
-      </slaterdeterminant>
-    </determinantset>
-    <jastrow name="J2" type="Two-Body" function="Bspline" print="yes">
-      <correlation rcut="10" size="10" speciesA="u" speciesB="u">
-        <coefficients id="uu" type="Array">0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</coefficients>
-      </correlation>
-      <correlation rcut="10" size="10" speciesA="u" speciesB="d">
-        <coefficients id="ud" type="Array">0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</coefficients>
-      </correlation>
-    </jastrow>
-    <jastrow name="J1" type="One-Body" function="Bspline" source="ion0" print="yes">
-      <correlation rcut="10" size="10" cusp="0" elementType="O">
-        <coefficients id="eO" type="Array">0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</coefficients>
-      </correlation>
-      <correlation rcut="10" size="10" cusp="0" elementType="H">
-        <coefficients id="eH" type="Array">0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0</coefficients>
-      </correlation>
-    </jastrow>
-    <jastrow name="J3" type="eeI" function="polynomial" source="ion0" print="yes">
-      <correlation ispecies="O" especies="u" isize="3" esize="3" rcut="10">
-        <coefficients id="uuO" type="Array" optimize="yes">
-        </coefficients>
-      </correlation>
-      <correlation ispecies="O" especies1="u" especies2="d" isize="3" esize="3" rcut="10">
-        <coefficients id="udO" type="Array" optimize="yes">
-        </coefficients>
-      </correlation>
-      <correlation ispecies="H" especies="u" isize="3" esize="3" rcut="10">
-        <coefficients id="uuH" type="Array" optimize="yes">
-        </coefficients>
-      </correlation>
-      <correlation ispecies="H" especies1="u" especies2="d" isize="3" esize="3" rcut="10">
-        <coefficients id="udH" type="Array" optimize="yes">
-        </coefficients>
-      </correlation>
-    </jastrow>
-  </wavefunction>
-</qmcsystem>
diff --git a/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/gms/h2o.hf.out b/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/gms/h2o.hf.out
deleted file mode 100644
index 36a2b27b8..000000000
--- a/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/gms/h2o.hf.out
+++ /dev/null
@@ -1,1468 +0,0 @@
------ GAMESS execution script 'rungms' -----
-This job is running on host Kylin
-under operating system Linux at Tue May 17 10:18:46 CDT 2016
-Available scratch disk space (Kbyte units) at beginning of the job is
-Filesystem                   1K-blocks       Used  Available Use% Mounted on
-/dev/mapper/ubuntu--vg-root 3778803096 1211023964 2375803916  34% /
-GAMESS temporary binary files will be written to /scr/yyang173
-GAMESS supplementary output files will be written to /home/yyang173/Desktop/labs/lab3_advanced_molecules/first-run-hatree-fock
-Copying input file h2o.hf.inp to your run's scratch directory...
-
- Distributed Data Interface kickoff program.
- Initiating 16 compute processes on 1 nodes to run the following command:
- /home/yyang173/Software/gamess/gamess.00.x h2o.hf 
-
-          ******************************************************
-          *         GAMESS VERSION =  1 MAY 2013 (R1)          *
-          *             FROM IOWA STATE UNIVERSITY             *
-          * M.W.SCHMIDT, K.K.BALDRIDGE, J.A.BOATZ, S.T.ELBERT, *
-          *   M.S.GORDON, J.H.JENSEN, S.KOSEKI, N.MATSUNAGA,   *
-          *          K.A.NGUYEN, S.J.SU, T.L.WINDUS,           *
-          *       TOGETHER WITH M.DUPUIS, J.A.MONTGOMERY       *
-          *         J.COMPUT.CHEM.  14, 1347-1363(1993)        *
-          **************** 64 BIT INTEL VERSION ****************
-
-  SINCE 1993, STUDENTS AND POSTDOCS WORKING AT IOWA STATE UNIVERSITY
-  AND ALSO IN THEIR VARIOUS JOBS AFTER LEAVING ISU HAVE MADE IMPORTANT
-  CONTRIBUTIONS TO THE CODE:
-     IVANA ADAMOVIC, CHRISTINE AIKENS, YURI ALEXEEV, POOJA ARORA,
-     ANDREY ASADCHEV, ROB BELL, PRADIPTA BANDYOPADHYAY, JONATHAN BENTZ,
-     BRETT BODE, GALINA CHABAN, WEI CHEN, CHEOL HO CHOI, PAUL DAY,
-     ALBERT DEFUSCO, TIM DUDLEY, DMITRI FEDOROV, GRAHAM FLETCHER,
-     MARK FREITAG, KURT GLAESEMANN, DAN KEMP, GRANT MERRILL,
-     NORIYUKI MINEZAWA, JONATHAN MULLIN, TAKESHI NAGATA,
-     SEAN NEDD, HEATHER NETZLOFF, BOSILJKA NJEGIC, RYAN OLSON, MIKE PAK,
-     JIM SHOEMAKER, LYUDMILA SLIPCHENKO, SAROM SOK, JIE SONG,
-     TETSUYA TAKETSUGU, SIMON WEBB, SOOHAENG YOO, FEDERICO ZAHARIEV
-
-  ADDITIONAL CODE HAS BEEN PROVIDED BY COLLABORATORS IN OTHER GROUPS:
-     IOWA STATE UNIVERSITY:
-          JOE IVANIC, LAIMUTIS BYTAUTAS, KLAUS RUEDENBERG
-     UNIVERSITY OF TOKYO: KIMIHIKO HIRAO, TAKAHITO NAKAJIMA,
-          TAKAO TSUNEDA, MUNEAKI KAMIYA, SUSUMU YANAGISAWA,
-          KIYOSHI YAGI, MAHITO CHIBA, SEIKEN TOKURA, NAOAKI KAWAKAMI
-     UNIVERSITY OF AARHUS: FRANK JENSEN
-     UNIVERSITY OF IOWA: VISVALDAS KAIRYS, HUI LI
-     NATIONAL INST. OF STANDARDS AND TECHNOLOGY: WALT STEVENS, DAVID GARMER
-     UNIVERSITY OF PISA: BENEDETTA MENNUCCI, JACOPO TOMASI
-     UNIVERSITY OF MEMPHIS: HENRY KURTZ, PRAKASHAN KORAMBATH
-     UNIVERSITY OF ALBERTA: TOBY ZENG, MARIUSZ KLOBUKOWSKI
-     UNIVERSITY OF NEW ENGLAND: MARK SPACKMAN
-     MIE UNIVERSITY: HIROAKI UMEDA
-     MICHIGAN STATE UNIVERSITY:
-          KAROL KOWALSKI, MARTA WLOCH, JEFFREY GOUR, JESSE LUTZ,
-          WEI LI, PIOTR PIECUCH
-     UNIVERSITY OF SILESIA: MONIKA MUSIAL, STANISLAW KUCHARSKI
-     FACULTES UNIVERSITAIRES NOTRE-DAME DE LA PAIX:
-          OLIVIER QUINET, BENOIT CHAMPAGNE
-     UNIVERSITY OF CALIFORNIA - SANTA BARBARA: BERNARD KIRTMAN
-     INSTITUTE FOR MOLECULAR SCIENCE:
-          KAZUYA ISHIMURA, MICHIO KATOUDA, AND SHIGERU NAGASE
-     UNIVERSITY OF NOTRE DAME: DAN CHIPMAN
-     KYUSHU UNIVERSITY:
-          HARUYUKI NAKANO,
-          FENG LONG GU, JACEK KORCHOWIEC, MARCIN MAKOWSKI, AND YURIKO AOKI,
-          HIROTOSHI MORI AND EISAKU MIYOSHI
-     PENNSYLVANIA STATE UNIVERSITY:
-          TZVETELIN IORDANOV, CHET SWALINA, JONATHAN SKONE,
-          SHARON HAMMES-SCHIFFER
-     WASEDA UNIVERSITY:
-          MASATO KOBAYASHI, TOMOKO AKAMA, TSUGUKI TOUMA,
-          TAKESHI YOSHIKAWA, YASUHIRO IKABATA, HIROMI NAKAI
-     NANJING UNIVERSITY: SHUHUA LI
-     UNIVERSITY OF NEBRASKA:
-          PEIFENG SU, DEJUN SI, NANDUN THELLAMUREGE, YALI WANG, HUI LI
-     UNIVERSITY OF ZURICH:
-          ROBERTO PEVERATI, KIM BALDRIDGE
-     N. COPERNICUS UNIVERSITY AND JACKSON STATE UNIVERSITY:
-          MARIA BARYSZ
-
-
- PARALLEL VERSION RUNNING ON    16 PROCESSORS IN     1 NODES.
-
- EXECUTION OF GAMESS BEGUN Tue May 17 10:18:47 2016
-
-            ECHO OF THE FIRST FEW INPUT CARDS -
- INPUT CARD> $CONTRL SCFTYP=ROHF RUNTYP=ENERGY MULT=1                                       
- INPUT CARD>   ISPHER=1 EXETYP=RUN COORD=UNIQUE MAXIT=200 ECP=READ $END                     
- INPUT CARD> $SYSTEM MEMORY=150000000 $END                                                  
- INPUT CARD> $GUESS  GUESS=HUCKEL $END                                                      
- INPUT CARD> $SCF DIRSCF=.TRUE. $END                                                        
- INPUT CARD> $ECP                                                                           
- INPUT CARD>O-QMC GEN 2 1                                                                   
- INPUT CARD> 3                                                                              
- INPUT CARD> 6.00000000 1 9.29793903                                                        
- INPUT CARD> 55.78763416 3 8.86492204                                                       
- INPUT CARD> -38.81978498 2 8.62925665                                                      
- INPUT CARD> 1                                                                              
- INPUT CARD> 38.41914135 2 8.71924452                                                       
- INPUT CARD>H-QMC  GEN 0 0                                                                  
- INPUT CARD>3                                                                               
- INPUT CARD>1.000000000000 1 25.000000000000                                                
- INPUT CARD>25.000000000000 3 10.821821902641                                               
- INPUT CARD>-8.228005709676 2  9.368618758833                                               
- INPUT CARD>H-QMC                                                                           
- INPUT CARD> $END                                                                           
- INPUT CARD> $DATA                                                                          
- INPUT CARD>H2O                                                                             
- INPUT CARD>CNV      2                                                                      
- INPUT CARD>                                                                                
- INPUT CARD>O           8.0      0.0000000000      0.0000000000      0.0000000000           
- INPUT CARD>   S       9                                                                    
- INPUT CARD>     1              0.1253460000  0.05574100                                    
- INPUT CARD>     2              0.2680220000  0.30484800                                    
- INPUT CARD>     3              0.5730980000  0.45375200                                    
- INPUT CARD>     4              1.2254290000  0.29592600                                    
- INPUT CARD>     5              2.6202770000  0.01956700                                    
- INPUT CARD>     6              5.6028180000 -0.12862700                                    
- INPUT CARD>     7             11.9802450000  0.01202400                                    
- INPUT CARD>     8             25.6168010000  0.00040700                                    
- INPUT CARD>     9             54.7752160000 -0.00007600                                    
- INPUT CARD>   S       1                                                                    
- INPUT CARD>     1              1.6866330000  1.00000000                                    
- INPUT CARD>   S       1                                                                    
- INPUT CARD>     1              0.2379970000  1.00000000                                    
- INPUT CARD>   P       9                                                                    
- INPUT CARD>     1              0.0835980000  0.04495800                                    
- INPUT CARD>     2              0.1670170000  0.15017500                                    
- INPUT CARD>     3              0.3336730000  0.25599900                                    
- INPUT CARD>     4              0.6666270000  0.28187900                                    
- INPUT CARD>     5              1.3318160000  0.24283500                                    
- INPUT CARD>     6              2.6607610000  0.16113400                                    
- INPUT CARD>     7              5.3157850000  0.08230800                                    
- INPUT CARD>     8             10.6201080000  0.03989900                                    
- INPUT CARD>     9             21.2173180000  0.00467900                                    
- INPUT CARD>   P       1                                                                    
-  150000000 WORDS OF MEMORY AVAILABLE
-
-
-     RUN TITLE
-     ---------
- H2O                                                                             
-
- THE POINT GROUP OF THE MOLECULE IS CNV     
- THE ORDER OF THE PRINCIPAL AXIS IS     2
- *** WARNING! ATOM   2 SHELL   10 TYPE S HAS NORMALIZATION   4.42655533
-
- ATOM      ATOMIC                      COORDINATES (BOHR)
-           CHARGE         X                   Y                   Z
- O           8.0     0.0000000000        0.0000000000        0.0000000000
- H           1.0    -0.0000000000       -1.4308249289        1.1078707576
- H           1.0     0.0000000000        1.4308249289        1.1078707576
-
-          INTERNUCLEAR DISTANCES (ANGS.)
-          ------------------------------
-
-                1 O          2 H          3 H     
-
-   1 O       0.0000000    0.9575970 *  0.9575970 *
-   2 H       0.9575970 *  0.0000000    1.5143200 *
-   3 H       0.9575970 *  1.5143200 *  0.0000000  
-
-  * ... LESS THAN  3.000
-
-
-     ATOMIC BASIS SET
-     ----------------
- THE CONTRACTED PRIMITIVE FUNCTIONS HAVE BEEN UNNORMALIZED
- THE CONTRACTED BASIS FUNCTIONS ARE NOW NORMALIZED TO UNITY
-
-  SHELL TYPE  PRIMITIVE        EXPONENT          CONTRACTION COEFFICIENT(S)
-
- O         
-
-      1   S       1             0.1253460    0.055740958894
-      1   S       2             0.2680220    0.304847775189
-      1   S       3             0.5730980    0.453751665379
-      1   S       4             1.2254290    0.295925781768
-      1   S       5             2.6202770    0.019566985570
-      1   S       6             5.6028180   -0.128626905144
-      1   S       7            11.9802450    0.012023991133
-      1   S       8            25.6168010    0.000406999700
-      1   S       9            54.7752160   -0.000075999944
-
-      2   S      10             1.6866330    1.000000000000
-
-      3   S      11             0.2379970    1.000000000000
-
-      4   P      12             0.0835980    0.044957980603
-      4   P      13             0.1670170    0.150174935208
-      4   P      14             0.3336730    0.255998889550
-      4   P      15             0.6666270    0.281878878385
-      4   P      16             1.3318160    0.242834895230
-      4   P      17             2.6607610    0.161133930479
-      4   P      18             5.3157850    0.082307964489
-      4   P      19            10.6201080    0.039898982786
-      4   P      20            21.2173180    0.004678997981
-
-      5   P      21             0.1846960    1.000000000000
-
-      6   P      22             0.6006210    1.000000000000
-
-      7   D      23             0.6693400    1.000000000000
-
-      8   D      24             2.4042780    1.000000000000
-
-      9   F      25             1.4231040    1.000000000000
-
- H         
-
-     16   S      26             8.7008878    0.062718224627
-     16   S      27             1.9555205    0.261958542347
-     16   S      28             0.5590436    0.757010458132
-
-     17   S      29             0.1649254    1.000000000000
-
-     18   S      30             0.0320625    1.000000000000
-
-     19   P      31             0.7900744    1.000000000000
-
-     20   P      32             0.1523514    1.000000000000
-
-     21   D      33             0.8838179    1.000000000000
-
- TOTAL NUMBER OF BASIS SET SHELLS             =   21
- NUMBER OF CARTESIAN GAUSSIAN BASIS FUNCTIONS =   64
- NOTE: THIS RUN WILL RESTRICT THE MO VARIATION SPACE TO SPHERICAL HARMONICS.
- THE NUMBER OF ORBITALS KEPT IN THE VARIATIONAL SPACE WILL BE PRINTED LATER.
- NUMBER OF ELECTRONS                          =   10
- CHARGE OF MOLECULE                           =    0
- SPIN MULTIPLICITY                            =    1
- NUMBER OF OCCUPIED ORBITALS (ALPHA)          =    5
- NUMBER OF OCCUPIED ORBITALS (BETA )          =    5
- TOTAL NUMBER OF ATOMS                        =    3
- THE NUCLEAR REPULSION ENERGY IS        9.1912014082
- NOTE THIS RUN IS USING CORE POTENTIALS, AND THE NUMBER OF ELECTRONS,
- OCCUPIED ORBITALS, AND NUCLEAR REPULSION ENERGY WILL BE ADJUSTED BELOW
- AFTER REMOVAL OF THE CORE CHARGES.
-
-     $CONTRL OPTIONS
-     ---------------
- SCFTYP=ROHF         RUNTYP=ENERGY       EXETYP=RUN     
- MPLEVL=       0     CITYP =NONE         CCTYP =NONE         VBTYP =NONE    
- DFTTYP=NONE         TDDFT =NONE    
- MULT  =       1     ICHARG=       0     NZVAR =       0     COORD =UNIQUE  
- PP    =READ         RELWFN=NONE         LOCAL =NONE         NUMGRD=       F
- ISPHER=       1     NOSYM =       0     MAXIT =     200     UNITS =ANGS    
- PLTORB=       F     MOLPLT=       F     AIMPAC=       F     FRIEND=        
- NPRINT=       7     IREST =       0     GEOM  =INPUT   
- NORMF =       0     NORMP =       0     ITOL  =      20     ICUT  =       9
- INTTYP=BEST         GRDTYP=BEST         QMTTOL= 1.0E-06
-
-     $SYSTEM OPTIONS
-     ---------------
-  REPLICATED MEMORY=   150000000 WORDS (ON EVERY NODE).
- DISTRIBUTED MEMDDI=           0 MILLION WORDS IN AGGREGATE,
- MEMDDI DISTRIBUTED OVER  16 PROCESSORS IS           0 WORDS/PROCESSOR.
- TOTAL MEMORY REQUESTED ON EACH PROCESSOR=   150000000 WORDS.
- TIMLIM=      525600.00 MINUTES, OR     365.0 DAYS.
- PARALL= T  BALTYP=  DLB     KDIAG=    0  COREFL= F
- MXSEQ2=     300 MXSEQ3=     150
-
-          --------------
-          ECP POTENTIALS
-          --------------
-
- PARAMETERS FOR "O-QMC   " ON ATOM    1 WITH ZCORE   2 AND LMAX  1 ARE
- FOR L= 1      COEFF    N           ZETA
-    1        6.00000    1        9.29794
-    2       55.78763    3        8.86492
-    3      -38.81978    2        8.62926
- FOR L= 0      COEFF    N           ZETA
-    1       38.41914    2        8.71924
-
- PARAMETERS FOR "H-QMC   " ON ATOM    2 WITH ZCORE   0 AND LMAX  0 ARE
- FOR L= 0      COEFF    N           ZETA
-    1        1.00000    1       25.00000
-    2       25.00000    3       10.82182
-    3       -8.22801    2        9.36862
-
- PARAMETERS FOR "H-QMC   " ON ATOM    3 ARE THE SAME AS ATOM   2
-
- THE ECP RUN REMOVES    2 CORE ELECTRONS, AND THE SAME NUMBER OF PROTONS.
- NUMBER OF ELECTRONS KEPT IN THE CALCULATION IS =    8
- NUMBER OF OCCUPIED ORBITALS (ALPHA) KEPT IS    =    4
- NUMBER OF OCCUPIED ORBITALS (BETA ) KEPT IS    =    4
- THE ADJUSTED NUCLEAR REPULSION ENERGY=        6.9807632466
-          ECP ANGULAR INTS.........     0.00 SECONDS
-
-          ----------------
-          PROPERTIES INPUT
-          ----------------
-
-     MOMENTS            FIELD           POTENTIAL          DENSITY
- IEMOM =       1   IEFLD =       0   IEPOT =       0   IEDEN =       0
- WHERE =COMASS     WHERE =NUCLEI     WHERE =NUCLEI     WHERE =NUCLEI  
- OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH       OUTPUT=BOTH    
- IEMINT=       0   IEFINT=       0                     IEDINT=       0
-                                                       MORB  =       0
-          EXTRAPOLATION IN EFFECT
-          SOSCF IN EFFECT
- ORBITAL PRINTING OPTION: NPREO=     1    64     2     1
-
-     -------------------------------
-     INTEGRAL TRANSFORMATION OPTIONS
-     -------------------------------
-     NWORD  =            0
-     CUTOFF = 1.0E-09     MPTRAN =       0
-     DIRTRF =       T     AOINTS =DUP     
-
-          ----------------------
-          INTEGRAL INPUT OPTIONS
-          ----------------------
- NOPK  =       1 NORDER=       0 SCHWRZ=       T
-
-     ------------------------------------------
-     THE POINT GROUP IS CNV, NAXIS= 2, ORDER= 4
-     ------------------------------------------
-
- -- VARIATIONAL SPACE WILL BE RESTRICTED TO PURE SPHERICAL HARMONICS ONLY --
- AFTER EXCLUDING CONTAMINANT COMBINATIONS FROM THE CARTESIAN GAUSSIAN BASIS
- SET, THE NUMBER OF SPHERICAL HARMONICS KEPT IN THE VARIATION SPACE IS   57
-
-     DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
- A1  =   22     A2  =    7     B1  =   11     B2  =   17
-
- ..... DONE SETTING UP THE RUN .....
- CPU     0: STEP CPU TIME=     0.06 TOTAL CPU TIME=        0.1 (    0.0 MIN)
- TOTAL WALL CLOCK TIME=        0.1 SECONDS, CPU UTILIZATION IS  75.00%
-
-          ********************
-          1 ELECTRON INTEGRALS
-          ********************
- TIME TO DO ORDINARY INTEGRALS=      0.00
- TIME TO DO      ECP INTEGRALS=      0.00
- ...... END OF ONE-ELECTRON INTEGRALS ......
- CPU     0: STEP CPU TIME=     0.00 TOTAL CPU TIME=        0.1 (    0.0 MIN)
- TOTAL WALL CLOCK TIME=        0.1 SECONDS, CPU UTILIZATION IS  42.86%
-
-          -------------
-          GUESS OPTIONS
-          -------------
-          GUESS =HUCKEL            NORB  =       0          NORDER=       0
-          MIX   =       F          PRTMO =       F          PUNMO =       F
-          TOLZ  = 1.0E-08          TOLE  = 1.0E-05
-          SYMDEN=       F          PURIFY=       F
-
- INITIAL GUESS ORBITALS GENERATED BY HUCKEL   ROUTINE.
- HUCKEL GUESS REQUIRES     32095 WORDS.
-
- STATISTICS FOR GENERATION OF SYMMETRY ORBITAL -Q- MATRIX
- NUMBER OF CARTESIAN ATOMIC ORBITALS=         64
- NUMBER OF SPHERICAL CONTAMINANTS DROPPED=     7
- NUMBER OF LINEARLY DEPENDENT MOS DROPPED=     0
- TOTAL NUMBER OF MOS IN VARIATION SPACE=      57
-
- SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.  ALPHA SET(S).
-     4 ORBITALS ARE OCCUPIED (    0 CORE ORBITALS).
-     1=A1       2=B2       3=A1       4=B1       5=B2       6=A1       7=A1  
-     8=A1       9=A1      10=A1      11=A1      12=A1      13=A1      14=A1  
-
- SYMMETRIES FOR INITIAL GUESS ORBITALS FOLLOW.   BETA SET(S).
-     4 ORBITALS ARE OCCUPIED (    0 CORE ORBITALS).
-     1=A1       2=B2       3=A1       4=B1       5=B2       6=A1       7=A1  
-     8=A1       9=A1      10=A1      11=A1      12=A1      13=A1      14=A1  
- ...... END OF INITIAL ORBITAL SELECTION ......
- CPU     0: STEP CPU TIME=     0.02 TOTAL CPU TIME=        0.1 (    0.0 MIN)
- TOTAL WALL CLOCK TIME=        0.2 SECONDS, CPU UTILIZATION IS  47.06%
-
-                    ----------------------
-                    AO INTEGRAL TECHNOLOGY
-                    ----------------------
-     S,P,L SHELL ROTATED AXIS INTEGRALS, REPROGRAMMED BY
-        KAZUYA ISHIMURA (IMS) AND JOSE SIERRA (SYNSTAR).
-     S,P,D,L SHELL ROTATED AXIS INTEGRALS PROGRAMMED BY
-        KAZUYA ISHIMURA (INSTITUTE FOR MOLECULAR SCIENCE).
-     S,P,D,F,G SHELL TO TOTAL QUARTET ANGULAR MOMENTUM SUM 5,
-        ERIC PROGRAM BY GRAHAM FLETCHER (ELORET AND NASA ADVANCED
-        SUPERCOMPUTING DIVISION, AMES RESEARCH CENTER).
-     S,P,D,F,G,L SHELL GENERAL RYS QUADRATURE PROGRAMMED BY
-        MICHEL DUPUIS (PACIFIC NORTHWEST NATIONAL LABORATORY).
-
-          --------------------
-          2 ELECTRON INTEGRALS
-          --------------------
-
- DIRECT SCF METHOD SKIPS INTEGRAL STORAGE ON DISK.
- DIRECT TRANSFORMATION SKIPS AO INTEGRAL STORAGE ON DISK.
-  ...... END OF TWO-ELECTRON INTEGRALS .....
- CPU     0: STEP CPU TIME=     0.01 TOTAL CPU TIME=        0.1 (    0.0 MIN)
- TOTAL WALL CLOCK TIME=        0.2 SECONDS, CPU UTILIZATION IS  47.37%
-
-          ---------------------------
-                 ROHF SCF CALCULATION
-          ---------------------------
-
-     NUCLEAR ENERGY =         6.9807632466
-     MAXIT =200     NPUNCH=  2     MULT=  1
-     EXTRAP=T  DAMP=F  SHIFT=F  RSTRCT=F  DIIS=F  SOSCF=T
-     DENSITY MATRIX CONV=  2.00E-05
-     ROHF CANONICALIZATION PARAMETERS
-             C-C     O-O     V-V
-     ALPHA -0.5000  0.5000  1.5000
-     BETA   1.5000  0.5000 -0.5000
-     SOSCF WILL OPTIMIZE     212 ORBITAL ROTATION ANGLES. SOGTOL= 2.500E-01
-     MEMORY REQUIRED FOR UHF/ROHF ITERS=     93658 WORDS.
-
- DIRECT SCF CALCULATION, SCHWRZ=T   FDIFF=T
- SCHWARZ INEQUALITY OVERHEAD:      2080 INTEGRALS, T=        0.00
-
-                                                                                NONZERO     BLOCKS
- ITER EX      TOTAL ENERGY        E CHANGE  DENSITY CHANGE    ORB. GRAD       INTEGRALS    SKIPPED
-   1  0      -16.7245426885   -16.7245426885   0.616030507   0.000000000         531281          0
-          ---------------START SECOND ORDER SCF---------------
-   2  1      -16.9450385523    -0.2204958638   0.117571192   0.037828112         531281          0
-   3  2      -16.9585846060    -0.0135460537   0.054991916   0.011315379         531281          0
-   4  3      -16.9599856221    -0.0014010161   0.018292133   0.003122146         531281          0
-   5  4      -16.9600450553    -0.0000594331   0.005044952   0.001196470         531281          0
-   6  5      -16.9600584217    -0.0000133664   0.001504917   0.000223062         531281          0
-   7  6      -16.9600589948    -0.0000005732   0.000078251   0.000025654         531281          0
-   8  7      -16.9600590019    -0.0000000070   0.000023314   0.000005029         531281          0
-   9  8      -16.9600590022    -0.0000000003   0.000003708   0.000000866         531281          0
-  10  9      -16.9600590022    -0.0000000000   0.000000819   0.000000225         531281          0
-
-          -----------------
-          DENSITY CONVERGED
-          -----------------
-     TIME TO FORM FOCK OPERATORS=       0.0 SECONDS (       0.0 SEC/ITER)
-     FOCK TIME ON FIRST ITERATION=       0.0, LAST ITERATION=       0.0
-     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)
-
- FINAL ROHF ENERGY IS      -16.9600590022 AFTER  10 ITERATIONS
-
-          --------------------
-          SPIN SZ   =    0.000
-          S-SQUARED =   -0.000
-          --------------------
-
-          ------------
-          EIGENVECTORS
-          ------------
-
-                      1          2          3          4          5
-                   -1.3507    -0.7181    -0.5840    -0.5108     0.0471
-                     A1         B2         A1         B1         A1  
-    1  O  1  S    0.856319   0.000000  -0.313461   0.000000  -0.182304
-    2  O  1  S   -0.010675   0.000000  -0.006472   0.000000  -0.008382
-    3  O  1  S   -0.092455   0.000000  -0.089119   0.000000   0.351944
-    4  O  1  X    0.000000   0.000000   0.000000   0.935677   0.000000
-    5  O  1  Y    0.000000   0.747817   0.000000   0.000000   0.000000
-    6  O  1  Z    0.126393   0.000000   0.821106   0.000000  -0.106517
-    7  O  1  X    0.000000   0.000000   0.000000   0.007759   0.000000
-    8  O  1  Y    0.000000  -0.110323   0.000000   0.000000   0.000000
-    9  O  1  Z   -0.036884   0.000000  -0.014052   0.000000   0.168215
-   10  O  1  X    0.000000   0.000000   0.000000   0.005859   0.000000
-   11  O  1  Y    0.000000  -0.030357   0.000000   0.000000   0.000000
-   12  O  1  Z   -0.020773   0.000000  -0.004970   0.000000   0.012745
-   13  O  1 XX   -0.000112   0.000000  -0.015222   0.000000  -0.016117
-   14  O  1 YY    0.000906   0.000000  -0.001276   0.000000   0.013152
-   15  O  1 ZZ   -0.000794   0.000000   0.016498   0.000000   0.002965
-   16  O  1 XY    0.000000   0.000000   0.000000   0.000000   0.000000
-   17  O  1 XZ    0.000000   0.000000   0.000000   0.016905   0.000000
-   18  O  1 YZ    0.000000   0.018871   0.000000   0.000000   0.000000
-   19  O  1 XX   -0.003513   0.000000  -0.005542   0.000000   0.001236
-   20  O  1 YY    0.002291   0.000000   0.000197   0.000000  -0.000083
-   21  O  1 ZZ    0.001221   0.000000   0.005345   0.000000  -0.001153
-   22  O  1 XY    0.000000   0.000000   0.000000   0.000000   0.000000
-   23  O  1 XZ    0.000000   0.000000   0.000000   0.005018   0.000000
-   24  O  1 YZ    0.000000   0.012631   0.000000   0.000000   0.000000
-   25  O  1 XXX   0.000000   0.000000   0.000000  -0.003534   0.000000
-   26  O  1 YYY   0.000000   0.001897   0.000000   0.000000   0.000000
-   27  O  1 ZZZ  -0.001634   0.000000  -0.000778   0.000000  -0.001304
-   28  O  1 XXY   0.000000  -0.004727   0.000000   0.000000   0.000000
-   29  O  1 XXZ  -0.001819   0.000000  -0.003776   0.000000  -0.001676
-   30  O  1 YYX   0.000000   0.000000   0.000000   0.003297   0.000000
-   31  O  1 YYZ   0.004011   0.000000   0.004819   0.000000   0.003426
-   32  O  1 ZZX   0.000000   0.000000   0.000000   0.001445   0.000000
-   33  O  1 ZZY   0.000000   0.002181   0.000000   0.000000   0.000000
-   34  O  1 XYZ   0.000000   0.000000   0.000000   0.000000   0.000000
-   35  H  2  S    0.152778  -0.254677   0.153544   0.000000   0.001676
-   36  H  2  S    0.038712  -0.188717   0.059746   0.000000  -0.324377
-   37  H  2  S   -0.000884   0.009472  -0.005319   0.000000   0.620215
-   38  H  2  X    0.000000   0.000000   0.000000   0.025478   0.000000
-   39  H  2  Y    0.028060  -0.020562   0.019332   0.000000  -0.031241
-   40  H  2  Z   -0.016863   0.028625   0.008768   0.000000   0.018194
-   41  H  2  X    0.000000   0.000000   0.000000   0.032877   0.000000
-   42  H  2  Y    0.010741  -0.030323   0.001127   0.000000  -0.116186
-   43  H  2  Z   -0.006633   0.015796   0.023109   0.000000   0.086751
-   44  H  2 XX   -0.003923   0.004732  -0.001670   0.000000   0.003496
-   45  H  2 YY    0.004727  -0.001737   0.005027   0.000000  -0.004098
-   46  H  2 ZZ   -0.000804  -0.002995  -0.003357   0.000000   0.000602
-   47  H  2 XY    0.000000   0.000000   0.000000   0.005330   0.000000
-   48  H  2 XZ    0.000000   0.000000   0.000000  -0.003457   0.000000
-   49  H  2 YZ   -0.005740   0.008063   0.001156   0.000000   0.006436
-   50  H  3  S    0.152778   0.254677   0.153544   0.000000   0.001676
-   51  H  3  S    0.038712   0.188717   0.059746   0.000000  -0.324377
-   52  H  3  S   -0.000884  -0.009472  -0.005319   0.000000   0.620215
-   53  H  3  X    0.000000   0.000000   0.000000   0.025478   0.000000
-   54  H  3  Y   -0.028060  -0.020562  -0.019332   0.000000   0.031241
-   55  H  3  Z   -0.016863  -0.028625   0.008768   0.000000   0.018194
-   56  H  3  X    0.000000   0.000000   0.000000   0.032877   0.000000
-   57  H  3  Y   -0.010741  -0.030323  -0.001127   0.000000   0.116186
-   58  H  3  Z   -0.006633  -0.015796   0.023109   0.000000   0.086751
-   59  H  3 XX   -0.003923  -0.004732  -0.001670   0.000000   0.003496
-   60  H  3 YY    0.004727   0.001737   0.005027   0.000000  -0.004098
-   61  H  3 ZZ   -0.000804   0.002995  -0.003357   0.000000   0.000602
-   62  H  3 XY    0.000000   0.000000   0.000000  -0.005330   0.000000
-   63  H  3 XZ    0.000000   0.000000   0.000000  -0.003457   0.000000
-   64  H  3 YZ    0.005740   0.008063  -0.001156   0.000000  -0.006436
-
-                      6          7          8          9         10
-                    0.0723     0.2833     0.2916     0.3528     0.3611
-                     B2         A1         B2         A1         B1  
-    1  O  1  S    0.000000  -0.246526   0.000000   0.124539   0.000000
-    2  O  1  S    0.000000   0.002636   0.000000  -0.000556   0.000000
-    3  O  1  S    0.000000  -0.342994   0.000000   0.702888   0.000000
-    4  O  1  X    0.000000   0.000000   0.000000   0.000000  -0.349905
-    5  O  1  Y    0.140324   0.000000  -0.359080   0.000000   0.000000
-    6  O  1  Z    0.000000  -0.367637   0.000000  -0.152704   0.000000
-    7  O  1  X    0.000000   0.000000   0.000000   0.000000  -0.861440
-    8  O  1  Y    0.150333   0.000000   1.060917   0.000000   0.000000
-    9  O  1  Z    0.000000  -0.563066   0.000000  -0.370122   0.000000
-   10  O  1  X    0.000000   0.000000   0.000000   0.000000   0.004081
-   11  O  1  Y   -0.025829   0.000000   0.011049   0.000000   0.000000
-   12  O  1  Z    0.000000  -0.027393   0.000000   0.031378   0.000000
-   13  O  1 XX    0.000000   0.027054   0.000000  -0.004700   0.000000
-   14  O  1 YY    0.000000  -0.001826   0.000000   0.030204   0.000000
-   15  O  1 ZZ    0.000000  -0.025228   0.000000  -0.025504   0.000000
-   16  O  1 XY    0.000000   0.000000   0.000000   0.000000   0.000000
-   17  O  1 XZ    0.000000   0.000000   0.000000   0.000000  -0.028427
-   18  O  1 YZ    0.002018   0.000000   0.056840   0.000000   0.000000
-   19  O  1 XX    0.000000  -0.005965   0.000000   0.001098   0.000000
-   20  O  1 YY    0.000000   0.004246   0.000000  -0.011736   0.000000
-   21  O  1 ZZ    0.000000   0.001719   0.000000   0.010638   0.000000
-   22  O  1 XY    0.000000   0.000000   0.000000   0.000000   0.000000
-   23  O  1 XZ    0.000000   0.000000   0.000000   0.000000   0.008911
-   24  O  1 YZ    0.000226   0.000000   0.002290   0.000000   0.000000
-   25  O  1 XXX   0.000000   0.000000   0.000000   0.000000   0.003494
-   26  O  1 YYY   0.000125   0.000000  -0.001183   0.000000   0.000000
-   27  O  1 ZZZ   0.000000   0.001766   0.000000  -0.002073   0.000000
-   28  O  1 XXY  -0.000185   0.000000  -0.001775   0.000000   0.000000
-   29  O  1 XXZ   0.000000   0.005366   0.000000  -0.000676   0.000000
-   30  O  1 YYX   0.000000   0.000000   0.000000   0.000000  -0.004053
-   31  O  1 YYZ   0.000000  -0.007735   0.000000   0.003457   0.000000
-   32  O  1 ZZX   0.000000   0.000000   0.000000   0.000000  -0.000634
-   33  O  1 ZZY   0.000017   0.000000   0.003363   0.000000   0.000000
-   34  O  1 XYZ   0.000000   0.000000   0.000000   0.000000   0.000000
-   35  H  2  S   -0.012511   0.074193  -0.067650  -0.080376   0.000000
-   36  H  2  S    0.145210   1.115021   1.566113  -0.415555   0.000000
-   37  H  2  S    2.249296  -0.488813   1.181783   0.040034   0.000000
-   38  H  2  X    0.000000   0.000000   0.000000   0.000000  -0.018118
-   39  H  2  Y   -0.015458   0.020299   0.025824  -0.018921   0.000000
-   40  H  2  Z    0.006490  -0.015775  -0.033566   0.011746   0.000000
-   41  H  2  X    0.000000   0.000000   0.000000   0.000000   0.969112
-   42  H  2  Y    0.163429  -0.263280   1.258323   0.341379   0.000000
-   43  H  2  Z   -0.014109   0.353713  -0.993733   0.733558   0.000000
-   44  H  2 XX    0.000230  -0.001517  -0.013165   0.007485   0.000000
-   45  H  2 YY    0.002130   0.002796   0.009362   0.008817   0.000000
-   46  H  2 ZZ   -0.002360  -0.001279   0.003803  -0.016301   0.000000
-   47  H  2 XY    0.000000   0.000000   0.000000   0.000000   0.014102
-   48  H  2 XZ    0.000000   0.000000   0.000000   0.000000  -0.008000
-   49  H  2 YZ    0.003590   0.001866  -0.013194   0.013860   0.000000
-   50  H  3  S    0.012511   0.074193   0.067650  -0.080376   0.000000
-   51  H  3  S   -0.145210   1.115021  -1.566113  -0.415555   0.000000
-   52  H  3  S   -2.249296  -0.488813  -1.181783   0.040034   0.000000
-   53  H  3  X    0.000000   0.000000   0.000000   0.000000  -0.018118
-   54  H  3  Y   -0.015458  -0.020299   0.025824   0.018921   0.000000
-   55  H  3  Z   -0.006490  -0.015775   0.033566   0.011746   0.000000
-   56  H  3  X    0.000000   0.000000   0.000000   0.000000   0.969112
-   57  H  3  Y    0.163429   0.263280   1.258323  -0.341379   0.000000
-   58  H  3  Z    0.014109   0.353713   0.993733   0.733558   0.000000
-   59  H  3 XX   -0.000230  -0.001517   0.013165   0.007485   0.000000
-   60  H  3 YY   -0.002130   0.002796  -0.009362   0.008817   0.000000
-   61  H  3 ZZ    0.002360  -0.001279  -0.003803  -0.016301   0.000000
-   62  H  3 XY    0.000000   0.000000   0.000000   0.000000  -0.014102
-   63  H  3 XZ    0.000000   0.000000   0.000000   0.000000  -0.008000
-   64  H  3 YZ    0.003590  -0.001866  -0.013194  -0.013860   0.000000
-
-                     11         12         13         14         15
-                    0.4167     0.4519     0.4544     0.6240     0.7797
-                     A2         B2         A1         B2         A1  
-    1  O  1  S    0.000000   0.000000   0.119744   0.000000  -0.176316
-    2  O  1  S    0.000000   0.000000  -0.018177   0.000000   0.011953
-    3  O  1  S    0.000000   0.000000   3.871888   0.000000  -0.891954
-    4  O  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
-    5  O  1  Y    0.000000  -0.209853   0.000000   0.472462   0.000000
-    6  O  1  Z    0.000000   0.000000  -0.046746   0.000000  -0.489522
-    7  O  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
-    8  O  1  Y    0.000000  -0.803648   0.000000   4.488842   0.000000
-    9  O  1  Z    0.000000   0.000000   0.977227   0.000000   2.061935
-   10  O  1  X    0.000000   0.000000   0.000000   0.000000   0.000000
-   11  O  1  Y    0.000000  -0.024047   0.000000   0.104359   0.000000
-   12  O  1  Z    0.000000   0.000000   0.097111   0.000000  -0.655399
-   13  O  1 XX    0.000000   0.000000  -0.071341   0.000000   0.077072
-   14  O  1 YY    0.000000   0.000000   0.064478   0.000000  -0.086216
-   15  O  1 ZZ    0.000000   0.000000   0.006863   0.000000   0.009144
-   16  O  1 XY    0.013302   0.000000   0.000000   0.000000   0.000000
-   17  O  1 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
-   18  O  1 YZ    0.000000  -0.036062   0.000000   0.108015   0.000000
-   19  O  1 XX    0.000000   0.000000  -0.000892   0.000000   0.017228
-   20  O  1 YY    0.000000   0.000000   0.003633   0.000000  -0.001300
-   21  O  1 ZZ    0.000000   0.000000  -0.002741   0.000000  -0.015928
-   22  O  1 XY   -0.013610   0.000000   0.000000   0.000000   0.000000
-   23  O  1 XZ    0.000000   0.000000   0.000000   0.000000   0.000000
-   24  O  1 YZ    0.000000  -0.006605   0.000000  -0.019727   0.000000
-   25  O  1 XXX   0.000000   0.000000   0.000000   0.000000   0.000000
-   26  O  1 YYY   0.000000  -0.001918   0.000000   0.003485   0.000000
-   27  O  1 ZZZ   0.000000   0.000000  -0.009345   0.000000   0.015869
-   28  O  1 XXY   0.000000   0.004003   0.000000  -0.011470   0.000000
-   29  O  1 XXZ   0.000000   0.000000  -0.010536   0.000000   0.007873
-   30  O  1 YYX   0.000000   0.000000   0.000000   0.000000   0.000000
-   31  O  1 YYZ   0.000000   0.000000   0.023075   0.000000  -0.029163
-   32  O  1 ZZX   0.000000   0.000000   0.000000   0.000000   0.000000
-   33  O  1 ZZY   0.000000  -0.001430   0.000000   0.006795   0.000000
-   34  O  1 XYZ   0.001064   0.000000   0.000000   0.000000   0.000000
-   35  H  2  S    0.000000   0.063168  -0.079817   0.209708  -0.067289
-   36  H  2  S    0.000000  -0.193328  -1.781380   7.709500   0.071798
-   37  H  2  S    0.000000   0.878922   0.121446   0.753867   0.123665
-   38  H  2  X   -0.010646   0.000000   0.000000   0.000000   0.000000
-   39  H  2  Y    0.000000  -0.023231  -0.077297   0.061582   0.039967
-   40  H  2  Z    0.000000  -0.017799   0.050318  -0.037522  -0.113790
-   41  H  2  X    1.051412   0.000000   0.000000   0.000000   0.000000
-   42  H  2  Y    0.000000   0.984041  -1.169657   2.915802   0.283143
-   43  H  2  Z    0.000000   1.126473   0.689379  -2.094391  -0.691456
-   44  H  2 XX    0.000000  -0.004132   0.017210  -0.024499  -0.035260
-   45  H  2 YY    0.000000   0.016628  -0.016728   0.026190   0.017429
-   46  H  2 ZZ    0.000000  -0.012497  -0.000482  -0.001691   0.017830
-   47  H  2 XY    0.013149   0.000000   0.000000   0.000000   0.000000
-   48  H  2 XZ   -0.011213   0.000000   0.000000   0.000000   0.000000
-   49  H  2 YZ    0.000000   0.007904   0.032026  -0.034077  -0.086874
-   50  H  3  S    0.000000  -0.063168  -0.079817  -0.209708  -0.067289
-   51  H  3  S    0.000000   0.193328  -1.781380  -7.709500   0.071798
-   52  H  3  S    0.000000  -0.878922   0.121446  -0.753867   0.123665
-   53  H  3  X    0.010646   0.000000   0.000000   0.000000   0.000000
-   54  H  3  Y    0.000000  -0.023231   0.077297   0.061582  -0.039967
-   55  H  3  Z    0.000000   0.017799   0.050318   0.037522  -0.113790
-   56  H  3  X   -1.051412   0.000000   0.000000   0.000000   0.000000
-   57  H  3  Y    0.000000   0.984041   1.169657   2.915802  -0.283143
-   58  H  3  Z    0.000000  -1.126473   0.689379   2.094391  -0.691456
-   59  H  3 XX    0.000000   0.004132   0.017210   0.024499  -0.035260
-   60  H  3 YY    0.000000  -0.016628  -0.016728  -0.026190   0.017429
-   61  H  3 ZZ    0.000000   0.012497  -0.000482   0.001691   0.017830
-   62  H  3 XY    0.013149   0.000000   0.000000   0.000000   0.000000
-   63  H  3 XZ    0.011213   0.000000   0.000000   0.000000   0.000000
-   64  H  3 YZ    0.000000   0.007904  -0.032026  -0.034077   0.086874
-
-                     16         17         18         19         20
-                    0.7906     0.8611     1.0326     1.2483     1.5914
-                     B1         B2         A1         B2         A1  
-    1  O  1  S    0.000000   0.000000  -0.296410   0.000000  -0.282918
-    2  O  1  S    0.000000   0.000000  -0.093966   0.000000  -0.042732
-    3  O  1  S    0.000000   0.000000   2.196172   0.000000   1.328006
-    4  O  1  X   -0.509203   0.000000   0.000000   0.000000   0.000000
-    5  O  1  Y    0.000000  -0.259976   0.000000  -0.674044   0.000000
-    6  O  1  Z    0.000000   0.000000  -0.468566   0.000000  -0.314357
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-    9  O  1  Z    0.000000   0.000000   0.000000   0.497394   0.523488
-   10  O  1  X   -0.622467   0.000000   0.000000   0.000000   0.000000
-   11  O  1  Y    0.000000   1.190557   0.000000   0.000000   0.000000
-   12  O  1  Z    0.000000   0.000000   0.000000   0.858394   0.430350
-   13  O  1 XX    0.000000   0.000000   0.000000  -0.650116  -0.829475
-   14  O  1 YY    0.000000   0.000000   0.000000  -0.606107   1.521226
-   15  O  1 ZZ    0.000000   0.000000   0.000000   1.256223  -0.691751
-   16  O  1 XY    0.000000   0.000000   1.302404   0.000000   0.000000
-   17  O  1 XZ   -1.046403   0.000000   0.000000   0.000000   0.000000
-   18  O  1 YZ    0.000000   0.853777   0.000000   0.000000   0.000000
-   19  O  1 XX    0.000000   0.000000   0.000000   0.863125   0.718091
-   20  O  1 YY    0.000000   0.000000   0.000000   0.228442  -1.030013
-   21  O  1 ZZ    0.000000   0.000000   0.000000  -1.091567   0.311923
-   22  O  1 XY    0.000000   0.000000  -0.972627   0.000000   0.000000
-   23  O  1 XZ    1.107319   0.000000   0.000000   0.000000   0.000000
-   24  O  1 YZ    0.000000   0.506159   0.000000   0.000000   0.000000
-   25  O  1 XXX   0.541509   0.000000   0.000000   0.000000   0.000000
-   26  O  1 YYY   0.000000  -0.825514   0.000000   0.000000   0.000000
-   27  O  1 ZZZ   0.000000   0.000000   0.000000   0.399782  -0.537707
-   28  O  1 XXY   0.000000  -0.239870   0.000000   0.000000   0.000000
-   29  O  1 XXZ   0.000000   0.000000   0.000000  -0.403297  -0.123315
-   30  O  1 YYX  -0.381162   0.000000   0.000000   0.000000   0.000000
-   31  O  1 YYZ   0.000000   0.000000   0.000000  -0.133066   0.844725
-   32  O  1 ZZX  -0.345349   0.000000   0.000000   0.000000   0.000000
-   33  O  1 ZZY   0.000000   1.347413   0.000000   0.000000   0.000000
-   34  O  1 XYZ   0.000000   0.000000   0.874345   0.000000   0.000000
-   35  H  2  S    0.000000   1.024399   0.000000  -0.293933  -0.861046
-   36  H  2  S    0.000000   0.426136   0.000000  -0.060711  -0.554914
-   37  H  2  S    0.000000   0.001866   0.000000   0.020698   0.028936
-   38  H  2  X    0.425575   0.000000   0.584502   0.000000   0.000000
-   39  H  2  Y    0.000000   1.002446   0.000000  -0.335584   0.022953
-   40  H  2  Z    0.000000  -0.179212   0.000000  -0.365378   0.560110
-   41  H  2  X    0.111622   0.000000   0.098666   0.000000   0.000000
-   42  H  2  Y    0.000000   0.234524   0.000000  -0.000183  -0.123342
-   43  H  2  Z    0.000000   0.015743   0.000000  -0.101131   0.121883
-   44  H  2 XX    0.000000  -0.142925   0.000000   0.026850  -0.051523
-   45  H  2 YY    0.000000   0.576530   0.000000  -0.232310   0.312381
-   46  H  2 ZZ    0.000000  -0.433605   0.000000   0.205461  -0.260857
-   47  H  2 XY    0.302083   0.000000   0.326063   0.000000   0.000000
-   48  H  2 XZ   -0.105283   0.000000  -0.330799   0.000000   0.000000
-   49  H  2 YZ    0.000000  -0.131348   0.000000  -0.229771  -0.057821
-   50  H  3  S    0.000000  -1.024399   0.000000  -0.293933  -0.861046
-   51  H  3  S    0.000000  -0.426136   0.000000  -0.060711  -0.554914
-   52  H  3  S    0.000000  -0.001866   0.000000   0.020698   0.028936
-   53  H  3  X    0.425575   0.000000  -0.584502   0.000000   0.000000
-   54  H  3  Y    0.000000   1.002446   0.000000   0.335584  -0.022953
-   55  H  3  Z    0.000000   0.179212   0.000000  -0.365378   0.560110
-   56  H  3  X    0.111622   0.000000  -0.098666   0.000000   0.000000
-   57  H  3  Y    0.000000   0.234524   0.000000   0.000183   0.123342
-   58  H  3  Z    0.000000  -0.015743   0.000000  -0.101131   0.121883
-   59  H  3 XX    0.000000   0.142925   0.000000   0.026850  -0.051523
-   60  H  3 YY    0.000000  -0.576530   0.000000  -0.232310   0.312381
-   61  H  3 ZZ    0.000000   0.433605   0.000000   0.205461  -0.260857
-   62  H  3 XY   -0.302083   0.000000   0.326063   0.000000   0.000000
-   63  H  3 XZ   -0.105283   0.000000   0.330799   0.000000   0.000000
-   64  H  3 YZ    0.000000  -0.131348   0.000000   0.229771   0.057821
-
-                     56         57
-                    7.9776    10.4134
-                     B2         A1  
-    1  O  1  S    0.000000   7.595827
-    2  O  1  S    0.000000  -2.479487
-    3  O  1  S    0.000000  -5.292393
-    4  O  1  X    0.000000   0.000000
-    5  O  1  Y   -0.821035   0.000000
-    6  O  1  Z    0.000000   0.092356
-    7  O  1  X    0.000000   0.000000
-    8  O  1  Y    1.451512   0.000000
-    9  O  1  Z    0.000000  -0.785166
-   10  O  1  X    0.000000   0.000000
-   11  O  1  Y    1.417361   0.000000
-   12  O  1  Z    0.000000   1.222582
-   13  O  1 XX    0.000000  -0.300686
-   14  O  1 YY    0.000000   0.404620
-   15  O  1 ZZ    0.000000  -0.103934
-   16  O  1 XY    0.000000   0.000000
-   17  O  1 XZ    0.000000   0.000000
-   18  O  1 YZ    1.730229   0.000000
-   19  O  1 XX    0.000000  -0.244081
-   20  O  1 YY    0.000000   0.162303
-   21  O  1 ZZ    0.000000   0.081778
-   22  O  1 XY    0.000000   0.000000
-   23  O  1 XZ    0.000000   0.000000
-   24  O  1 YZ   -1.166794   0.000000
-   25  O  1 XXX   0.000000   0.000000
-   26  O  1 YYY  -0.218710   0.000000
-   27  O  1 ZZZ   0.000000  -0.192492
-   28  O  1 XXY  -0.356578   0.000000
-   29  O  1 XXZ   0.000000  -0.180935
-   30  O  1 YYX   0.000000   0.000000
-   31  O  1 YYZ   0.000000   0.439190
-   32  O  1 ZZX   0.000000   0.000000
-   33  O  1 ZZY   0.650008   0.000000
-   34  O  1 XYZ   0.000000   0.000000
-   35  H  2  S    1.180644  -0.900582
-   36  H  2  S    1.052807   0.642306
-   37  H  2  S    0.031306  -0.027419
-   38  H  2  X    0.000000   0.000000
-   39  H  2  Y    0.467718  -0.787438
-   40  H  2  Z   -0.151933   0.693741
-   41  H  2  X    0.000000   0.000000
-   42  H  2  Y    0.190531   0.276080
-   43  H  2  Z   -0.304148  -0.114118
-   44  H  2 XX    0.142426   0.265321
-   45  H  2 YY    0.027660  -0.184865
-   46  H  2 ZZ   -0.170086  -0.080457
-   47  H  2 XY    0.000000   0.000000
-   48  H  2 XZ    0.000000   0.000000
-   49  H  2 YZ    0.134530   0.431949
-   50  H  3  S   -1.180644  -0.900582
-   51  H  3  S   -1.052807   0.642306
-   52  H  3  S   -0.031306  -0.027419
-   53  H  3  X    0.000000   0.000000
-   54  H  3  Y    0.467718   0.787438
-   55  H  3  Z    0.151933   0.693741
-   56  H  3  X    0.000000   0.000000
-   57  H  3  Y    0.190531  -0.276080
-   58  H  3  Z    0.304148  -0.114118
-   59  H  3 XX   -0.142426   0.265321
-   60  H  3 YY   -0.027660  -0.184865
-   61  H  3 ZZ    0.170086  -0.080457
-   62  H  3 XY    0.000000   0.000000
-   63  H  3 XZ    0.000000   0.000000
-   64  H  3 YZ    0.134530  -0.431949
- ...... END OF ROHF CALCULATION ......
- CPU     0: STEP CPU TIME=     0.07 TOTAL CPU TIME=        0.2 (    0.0 MIN)
- TOTAL WALL CLOCK TIME=        0.6 SECONDS, CPU UTILIZATION IS  26.67%
-
-     ----------------------------------------------------------------
-     PROPERTY VALUES FOR THE ROHF  SELF-CONSISTENT FIELD WAVEFUNCTION
-     ----------------------------------------------------------------
-
-          -----------------
-          ENERGY COMPONENTS
-          -----------------
-
-         WAVEFUNCTION NORMALIZATION =       1.0000000000
-
-                ONE ELECTRON ENERGY =     -41.5545226777
-                TWO ELECTRON ENERGY =      17.6137004288
-           NUCLEAR REPULSION ENERGY =       6.9807632466
-                                      ------------------
-                       TOTAL ENERGY =     -16.9600590022
-
- ELECTRON-ELECTRON POTENTIAL ENERGY =      17.6137004288
-  NUCLEUS-ELECTRON POTENTIAL ENERGY =     -54.8505681930
-   NUCLEUS-NUCLEUS POTENTIAL ENERGY =       6.9807632466
-                                      ------------------
-             TOTAL POTENTIAL ENERGY =     -30.2561045175
-               TOTAL KINETIC ENERGY =      13.2960455153
-                 VIRIAL RATIO (V/T) =       2.2755716715
-
-          ---------------------------------------
-          MULLIKEN AND LOWDIN POPULATION ANALYSES
-          ---------------------------------------
-
-     ATOMIC MULLIKEN POPULATION IN EACH MOLECULAR ORBITAL
-
-                      1          2          3          4
-
-                  2.000000   2.000000   2.000000   2.000000
-
-    1             1.503790   1.203292   1.713273   1.889616
-    2             0.248105   0.398354   0.143363   0.055192
-    3             0.248105   0.398354   0.143363   0.055192
-
-          MULLIKEN SPHERICAL HARMONIC POPULATIONS
-       ATOM           S       P       D      F      G      H      I    TOTAL
-    1 O             0.82    2.32    0.01   0.00   0.00   0.00   0.00    3.15
-    2 H             0.36    0.06    0.01   0.00   0.00   0.00   0.00    0.42
-    3 H             0.36    0.06    0.01   0.00   0.00   0.00   0.00    0.42
-
-          MULLIKEN SPHERICAL HARMONIC POPULATIONS
-       ATOM           S       P       D      F      G      H      I    TOTAL
-    1 O             0.82    2.32    0.01   0.00   0.00   0.00   0.00    3.15
-    2 H             0.36    0.06    0.01   0.00   0.00   0.00   0.00    0.42
-    3 H             0.36    0.06    0.01   0.00   0.00   0.00   0.00    0.42
-
-     ATOMIC SPIN POPULATION (ALPHA MINUS BETA)
-       ATOM         MULL.POP.                    LOW.POP.
-    1 O             0.000000                     0.000000
-    2 H             0.000000                     0.000000
-    3 H             0.000000                     0.000000
-
-               ----- POPULATIONS IN EACH AO -----
-                             MULLIKEN      LOWDIN
-              1  O  1  S      1.79960     0.30100
-              2  O  1  S     -0.01243     0.16834
-              3  O  1  S     -0.13902     0.19373
-              4  O  1  X      1.86526     0.87120
-              5  O  1  Y      1.41555     0.60659
-              6  O  1  Z      1.61496     0.73463
-              7  O  1  X      0.01155     0.17133
-              8  O  1  Y     -0.16840     0.14387
-              9  O  1  Z     -0.03321     0.17213
-             10  O  1  X      0.01092     0.32575
-             11  O  1  Y     -0.05497     0.27613
-             12  O  1  Z     -0.01724     0.31185
-             13  O  1 XX      0.00175     0.10652
-             14  O  1 YY      0.00129     0.11799
-             15  O  1 ZZ      0.00000     0.11266
-             16  O  1 XY      0.00155     0.00000
-             17  O  1 XZ      0.00864     0.00014
-             18  O  1 YZ      0.00000     0.03257
-             19  O  1 XX      0.00027     0.11798
-             20  O  1 YY      0.00034     0.11408
-             21  O  1 ZZ      0.00000     0.11370
-             22  O  1 XY      0.00021     0.00000
-             23  O  1 XZ      0.00203     0.00010
-             24  O  1 YZ      0.00000     0.00143
-             25  O  1 XXX     0.00010     0.19312
-             26  O  1 YYY     0.00069     0.14799
-             27  O  1 ZZZ     0.00001     0.16252
-             28  O  1 XXY     0.00008     0.05230
-             29  O  1 XXZ     0.00013     0.07061
-             30  O  1 YYX     0.00000     0.09058
-             31  O  1 YYZ     0.00031     0.10929
-             32  O  1 ZZX     0.00000     0.09119
-             33  O  1 ZZY     0.00000     0.09017
-             34  O  1 XYZ     0.00000     0.00000
-             35  H  2  S      0.51847     0.27157
-             36  H  2  S      0.19495     0.11397
-             37  H  2  S     -0.00185     0.01520
-             38  H  2  X      0.01725     0.02823
-             39  H  2  Y      0.02769     0.03650
-             40  H  2  Z      0.02358     0.03748
-             41  H  2  X      0.03354     0.07323
-             42  H  2  Y     -0.00995     0.06415
-             43  H  2  Z      0.02804     0.07727
-             44  H  2 XX      0.00232     0.04843
-             45  H  2 YY      0.00220     0.10118
-             46  H  2 ZZ      0.00298     0.08449
-             47  H  2 XY      0.00142     0.01714
-             48  H  2 XZ      0.00437     0.00970
-             49  H  2 YZ      0.00000     0.02073
-             50  H  3  S      0.51847     0.27157
-             51  H  3  S      0.19495     0.11397
-             52  H  3  S     -0.00185     0.01520
-             53  H  3  X      0.01725     0.02823
-             54  H  3  Y      0.02769     0.03650
-             55  H  3  Z      0.02358     0.03748
-             56  H  3  X      0.03354     0.07323
-             57  H  3  Y     -0.00995     0.06415
-             58  H  3  Z      0.02804     0.07727
-             59  H  3 XX      0.00232     0.04843
-             60  H  3 YY      0.00220     0.10118
-             61  H  3 ZZ      0.00298     0.08449
-             62  H  3 XY      0.00142     0.01714
-             63  H  3 XZ      0.00437     0.00970
-             64  H  3 YZ      0.00000     0.02073
-
-          ----- MULLIKEN ATOMIC OVERLAP POPULATIONS -----
-          (OFF-DIAGONAL ELEMENTS NEED TO BE MULTIPLIED BY 2)
-
-             1           2           3
-
-    1    5.4357982
-    2    0.4370866   0.4891082
-    3    0.4370866  -0.0811805   0.4891082
-
-          TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS
-       ATOM         MULL.POP.    CHARGE          LOW.POP.     CHARGE
-    1 O             6.309971   -0.309971         6.001466   -0.001466
-    2 H             0.845014    0.154986         0.999267    0.000733
-    3 H             0.845014    0.154986         0.999267    0.000733
-
-          MULLIKEN SPHERICAL HARMONIC POPULATIONS
-       ATOM           S       P       D      F      G      H      I    TOTAL
-    1 O             1.65    4.64    0.02   0.00   0.00   0.00   0.00    6.31
-    2 H             0.71    0.12    0.01   0.00   0.00   0.00   0.00    0.85
-    3 H             0.71    0.12    0.01   0.00   0.00   0.00   0.00    0.85
-
-          -------------------------------
-          BOND ORDER AND VALENCE ANALYSIS     BOND ORDER THRESHOLD=0.050
-          -------------------------------
-
-                   BOND                       BOND                       BOND
-  ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER      ATOM PAIR DIST  ORDER
-    1   2  0.958  1.110        1   3  0.958  1.110
-
-                       TOTAL       BONDED        FREE
-      ATOM            VALENCE     VALENCE     VALENCE
-    1 O                 2.220       2.220      -0.000
-    2 H                 1.108       1.108       0.000
-    3 H                 1.108       1.108       0.000
-
-          -----------------------------------------
-          ATOMIC SPIN DENSITY AT THE NUCLEUS (A.U.)
-          -----------------------------------------
-                            SPIN DENS    ALPHA DENS     BETA DENS
-    1  O            6.0     0.0000000       0.07929       0.07929
-    2  H            1.0     0.0000000       0.17956       0.17956
-    3  H            1.0     0.0000000       0.17956       0.17956
-
-          ---------------------
-          ELECTROSTATIC MOMENTS
-          ---------------------
-
- POINT   1           X           Y           Z (BOHR)    CHARGE
-                -0.000000    0.000000    0.123987       -0.00 (A.U.)
-         DX          DY          DZ         /D/  (DEBYE)
-    -0.000000    0.000000    2.013088    2.013088
- ...... END OF PROPERTY EVALUATION ......
- CPU     0: STEP CPU TIME=     0.01 TOTAL CPU TIME=        0.2 (    0.0 MIN)
- TOTAL WALL CLOCK TIME=        0.7 SECONDS, CPU UTILIZATION IS  23.61%
-                580000  WORDS OF DYNAMIC MEMORY USED
- EXECUTION OF GAMESS TERMINATED NORMALLY Tue May 17 10:18:47 2016
- DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.
-
- ----------------------------------------
- CPU timing information for all processes
- ========================================
- 0: 0.121 + 0.65 = 0.187
- 1: 0.175 + 0.42 = 0.218
- 2: 0.190 + 0.44 = 0.234
- 3: 0.170 + 0.49 = 0.220
- 4: 0.184 + 0.56 = 0.241
- 5: 0.164 + 0.66 = 0.231
- 6: 0.169 + 0.65 = 0.235
- 7: 0.199 + 0.31 = 0.230
- 8: 0.128 + 0.76 = 0.204
- 9: 0.190 + 0.25 = 0.216
- 10: 0.148 + 0.43 = 0.191
- 11: 0.135 + 0.49 = 0.185
- 12: 0.126 + 0.55 = 0.182
- 13: 0.163 + 0.42 = 0.206
- 14: 0.124 + 0.47 = 0.171
- 15: 0.151 + 0.25 = 0.176
- ----------------------------------------
- ddikick.x: exited gracefully.
------ accounting info -----
-Files used on the master node Kylin were:
--rw-r--r-- 1 yyang173 yyang173    2208 May 17 10:18 /scr/yyang173/h2o.hf.F05
--rw-rw-r-- 1 yyang173 yyang173 2748480 May 17 10:18 /scr/yyang173/h2o.hf.F10
-Tue May 17 10:18:50 CDT 2016
-0.221u 0.118s 0:04.37 7.5%	0+0k 0+24io 0pf+0w
diff --git a/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/opt/h2o.ptcl.xml b/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/opt/h2o.ptcl.xml
deleted file mode 120000
index ae75962ba..000000000
--- a/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/opt/h2o.ptcl.xml
+++ /dev/null
@@ -1 +0,0 @@
-../convert/h2o.ptcl.xml
\ No newline at end of file
diff --git a/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/opt/h2o.wfs.xml b/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/opt/h2o.wfs.xml
deleted file mode 120000
index b99b0be89..000000000
--- a/labs/lab3_advanced_molecules/exercises/ex1_first-run-hartree-fock/opt/h2o.wfs.xml
+++ /dev/null
@@ -1 +0,0 @@
-../convert/h2o.wfs.xml
\ No newline at end of file
diff --git a/manual/lab_advanced_molecules.tex b/manual/lab_advanced_molecules.tex
index fbfe7b229..37dd6dd93 100644
--- a/manual/lab_advanced_molecules.tex
+++ b/manual/lab_advanced_molecules.tex
@@ -157,7 +157,7 @@ system is -16.9600590022 Ha. To search for the energy in the output file quickly
 use 
 \begin{shaded}
 \begin{verbatim}
-grep "TOTAL ENERGY =" h2o.hf.out
+grep "TOTAL ENERGY =" h2o.hf.output
 \end{verbatim}
 \end{shaded}
 %When the calculation completes,
@@ -171,7 +171,7 @@ As the job runs on VESTA, it is a good time to review section B, which contains
 When the execution of the previous steps is completed, there should be 2 new
 files called h2o.wfs.xml and h2o.ptcl.xml. Now we will use VMC to optimize the 
 Jastrow parameters in the wave-function.  From the top directory, go to
-``ex1\_first-run-hartree-fock/opt''. Link the xml files generated in the previous step
+``ex1\_first-run-hartree-fock/opt''. Copy the xml files generated in the previous step
 to the current directory. This directory should already contain a basic QMCPACK input
 file for an optimization calculation (optm.xml) %and a submission script (submit.csh). 
 Open optm.xml with your favorite text editor and modify the name of the files that contain the