From 9e5e13ae0d20abd1082ae93d7731ded5ee38a282 Mon Sep 17 00:00:00 2001
From: Pierre-Francois Loos <pierrefrancois.loos@gmail.com>
Date: Mon, 1 Apr 2019 14:51:46 +0200
Subject: [PATCH] G09/Small_core/Atoms

---
 G09/Small_core/Atoms/v5z/Be.g09_zmat          |    2 +
 G09/Small_core/Atoms/v5z/Be.inp               |   10 +
 G09/Small_core/Atoms/v5z/Be.out               |  521 +++
 G09/Small_core/Atoms/v5z/C.g09_zmat           |    2 +
 G09/Small_core/Atoms/v5z/C.inp                |   10 +
 G09/Small_core/Atoms/v5z/C.out                | 2482 +++++++++++++++
 G09/Small_core/Atoms/v5z/Cl.g09_zmat          |    2 +
 G09/Small_core/Atoms/v5z/Cl.inp               |   10 +
 G09/Small_core/Atoms/v5z/Cl.out               | 2760 ++++++++++++++++
 G09/Small_core/Atoms/v5z/F.g09_zmat           |    2 +
 G09/Small_core/Atoms/v5z/F.inp                |   10 +
 G09/Small_core/Atoms/v5z/F.out                | 2481 +++++++++++++++
 G09/Small_core/Atoms/v5z/H.g09_zmat           |    2 +
 G09/Small_core/Atoms/v5z/H.inp                |   10 +
 G09/Small_core/Atoms/v5z/H.out                |  532 ++++
 G09/Small_core/Atoms/v5z/Li.g09_zmat          |    2 +
 G09/Small_core/Atoms/v5z/Li.inp               |   10 +
 G09/Small_core/Atoms/v5z/Li.out               | 2434 ++++++++++++++
 G09/Small_core/Atoms/v5z/Mg.g09_zmat          |    2 +
 G09/Small_core/Atoms/v5z/Mg.inp               |   10 +
 G09/Small_core/Atoms/v5z/Mg.out               | 2733 ++++++++++++++++
 G09/Small_core/Atoms/v5z/N.g09_zmat           |    2 +
 G09/Small_core/Atoms/v5z/N.inp                |   10 +
 G09/Small_core/Atoms/v5z/N.out                | 2414 ++++++++++++++
 G09/Small_core/Atoms/v5z/Na.g09_zmat          |    2 +
 G09/Small_core/Atoms/v5z/Na.inp               |   10 +
 G09/Small_core/Atoms/v5z/Na.out               | 2751 ++++++++++++++++
 G09/Small_core/Atoms/v5z/O.g09_zmat           |    2 +
 G09/Small_core/Atoms/v5z/O.inp                |   10 +
 G09/Small_core/Atoms/v5z/O.out                | 2445 +++++++++++++++
 G09/Small_core/Atoms/v5z/P.g09_zmat           |    2 +
 G09/Small_core/Atoms/v5z/P.inp                |   10 +
 G09/Small_core/Atoms/v5z/P.out                | 2732 ++++++++++++++++
 G09/Small_core/Atoms/v5z/S.g09_zmat           |    2 +
 G09/Small_core/Atoms/v5z/S.inp                |   10 +
 G09/Small_core/Atoms/v5z/S.out                | 2744 ++++++++++++++++
 G09/Small_core/Atoms/v5z/Si.g09_zmat          |    2 +
 G09/Small_core/Atoms/v5z/Si.inp               |   10 +
 G09/Small_core/Atoms/v5z/Si.out               | 2787 +++++++++++++++++
 .../Atoms/v5z/ccsdt_sc_v5z.template           |    6 +
 G09/Small_core/Atoms/v5z/create_ezfio.sh      |    8 +
 G09/Small_core/Atoms/v5z/create_input.sh      |   19 +
 G09/Small_core/Atoms/v5z/list_atoms           |   15 +
 G09/Small_core/Atoms/v5z/run_g09.sh           |   10 +
 G09/Small_core/Atoms/v5z/slurm-42184.out      |    8 +
 G09/Small_core/Atoms/v5z/slurm-42474.out      |    0
 46 files changed, 30038 insertions(+)
 create mode 100644 G09/Small_core/Atoms/v5z/Be.g09_zmat
 create mode 100644 G09/Small_core/Atoms/v5z/Be.inp
 create mode 100644 G09/Small_core/Atoms/v5z/Be.out
 create mode 100644 G09/Small_core/Atoms/v5z/C.g09_zmat
 create mode 100644 G09/Small_core/Atoms/v5z/C.inp
 create mode 100644 G09/Small_core/Atoms/v5z/C.out
 create mode 100644 G09/Small_core/Atoms/v5z/Cl.g09_zmat
 create mode 100644 G09/Small_core/Atoms/v5z/Cl.inp
 create mode 100644 G09/Small_core/Atoms/v5z/Cl.out
 create mode 100644 G09/Small_core/Atoms/v5z/F.g09_zmat
 create mode 100644 G09/Small_core/Atoms/v5z/F.inp
 create mode 100644 G09/Small_core/Atoms/v5z/F.out
 create mode 100644 G09/Small_core/Atoms/v5z/H.g09_zmat
 create mode 100644 G09/Small_core/Atoms/v5z/H.inp
 create mode 100644 G09/Small_core/Atoms/v5z/H.out
 create mode 100644 G09/Small_core/Atoms/v5z/Li.g09_zmat
 create mode 100644 G09/Small_core/Atoms/v5z/Li.inp
 create mode 100644 G09/Small_core/Atoms/v5z/Li.out
 create mode 100644 G09/Small_core/Atoms/v5z/Mg.g09_zmat
 create mode 100644 G09/Small_core/Atoms/v5z/Mg.inp
 create mode 100644 G09/Small_core/Atoms/v5z/Mg.out
 create mode 100644 G09/Small_core/Atoms/v5z/N.g09_zmat
 create mode 100644 G09/Small_core/Atoms/v5z/N.inp
 create mode 100644 G09/Small_core/Atoms/v5z/N.out
 create mode 100644 G09/Small_core/Atoms/v5z/Na.g09_zmat
 create mode 100644 G09/Small_core/Atoms/v5z/Na.inp
 create mode 100644 G09/Small_core/Atoms/v5z/Na.out
 create mode 100644 G09/Small_core/Atoms/v5z/O.g09_zmat
 create mode 100644 G09/Small_core/Atoms/v5z/O.inp
 create mode 100644 G09/Small_core/Atoms/v5z/O.out
 create mode 100644 G09/Small_core/Atoms/v5z/P.g09_zmat
 create mode 100644 G09/Small_core/Atoms/v5z/P.inp
 create mode 100644 G09/Small_core/Atoms/v5z/P.out
 create mode 100644 G09/Small_core/Atoms/v5z/S.g09_zmat
 create mode 100644 G09/Small_core/Atoms/v5z/S.inp
 create mode 100644 G09/Small_core/Atoms/v5z/S.out
 create mode 100644 G09/Small_core/Atoms/v5z/Si.g09_zmat
 create mode 100644 G09/Small_core/Atoms/v5z/Si.inp
 create mode 100644 G09/Small_core/Atoms/v5z/Si.out
 create mode 100644 G09/Small_core/Atoms/v5z/ccsdt_sc_v5z.template
 create mode 100755 G09/Small_core/Atoms/v5z/create_ezfio.sh
 create mode 100755 G09/Small_core/Atoms/v5z/create_input.sh
 create mode 100644 G09/Small_core/Atoms/v5z/list_atoms
 create mode 100755 G09/Small_core/Atoms/v5z/run_g09.sh
 create mode 100644 G09/Small_core/Atoms/v5z/slurm-42184.out
 create mode 100644 G09/Small_core/Atoms/v5z/slurm-42474.out

diff --git a/G09/Small_core/Atoms/v5z/Be.g09_zmat b/G09/Small_core/Atoms/v5z/Be.g09_zmat
new file mode 100644
index 0000000..2f075c2
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/Be.g09_zmat
@@ -0,0 +1,2 @@
+0,1
+Be
diff --git a/G09/Small_core/Atoms/v5z/Be.inp b/G09/Small_core/Atoms/v5z/Be.inp
new file mode 100644
index 0000000..fa86412
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/Be.inp
@@ -0,0 +1,10 @@
+%mem=100GB
+%nproc=24
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+
+G2
+
+0,1
+Be
+
+
diff --git a/G09/Small_core/Atoms/v5z/Be.out b/G09/Small_core/Atoms/v5z/Be.out
new file mode 100644
index 0000000..59f9acb
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/Be.out
@@ -0,0 +1,521 @@
+ Entering Gaussian System, Link 0=g09
+ Input=Be.inp
+ Output=Be.out
+ Initial command:
+ /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42474/Gau-66179.inp" -scrdir="/mnt/beegfs/tmpdir/42474/"
+ Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID=     66180.
+  
+ Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
+            Gaussian, Inc.  All Rights Reserved.
+  
+ This is part of the Gaussian(R) 09 program.  It is based on
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+  
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+  
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+  
+ The following legend is applicable only to US Government
+ contracts under FAR:
+  
+                    RESTRICTED RIGHTS LEGEND
+  
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+  
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+  
+  
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+  
+
+ Cite this work as:
+ Gaussian 09, Revision D.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
+ G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
+ A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
+ M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
+ Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
+ J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
+ K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
+ K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
+ M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
+ V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
+ O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
+ R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
+ P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
+ O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
+ and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
+ 
+ ******************************************
+ Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
+                 1-Apr-2019 
+ ******************************************
+ %mem=100GB
+ %nproc=24
+ Will use up to   24 processors via shared memory.
+ -------------------------------------------------------------
+ #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+ -------------------------------------------------------------
+ 1/38=1/1;
+ 2/12=2,17=6,18=5,40=1/2;
+ 3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
+ 4//1;
+ 5/5=2,38=5/2;
+ 8/5=-1,6=4,9=120000,10=3/1,4;
+ 9/5=7,14=2/13;
+ 6/7=3/1;
+ 99/5=1,9=1/99;
+ Leave Link    1 at Mon Apr  1 14:51:10 2019, MaxMem= 13421772800 cpu:         2.3
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
+ --
+ G2
+ --
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 1
+ Be
+ 
+ NAtoms=      1 NQM=        1 NQMF=       0 NMMI=      0 NMMIF=      0
+                NMic=       0 NMicF=      0.
+                    Isotopes and Nuclear Properties:
+ (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
+  in nuclear magnetons)
+
+  Atom         1
+ IAtWgt=           9
+ AtmWgt=   9.0121825
+ NucSpn=           3
+ AtZEff=   0.0000000
+ NQMom=    5.2880000
+ NMagM=   -1.1779000
+ AtZNuc=   4.0000000
+ Leave Link  101 at Mon Apr  1 14:51:10 2019, MaxMem= 13421772800 cpu:         1.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
+                          Input orientation:                          
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          4           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Stoichiometry    Be
+ Framework group  OH[O(Be)]
+ Deg. of freedom     0
+ Full point group                 OH      NOp  48
+ Largest Abelian subgroup         D2H     NOp   8
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:                         
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          4           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Leave Link  202 at Mon Apr  1 14:51:10 2019, MaxMem= 13421772800 cpu:         0.8
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
+ Standard basis: CC-pV5Z (5D, 7F)
+ Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
+ Ernie:  4 primitive shells out of 42 were deleted.
+ AO basis set (Overlap normalization):
+ Atom Be1      Shell     1 S   9     bf    1 -     1          0.000000000000          0.000000000000          0.000000000000
+      0.5462000000D+05  0.3965424952D-04
+      0.8180000000D+04  0.2800072074D-03
+      0.1862000000D+04  0.1466733318D-02
+      0.5273000000D+03  0.6076734959D-02
+      0.1720000000D+03  0.2198973524D-01
+      0.6210000000D+02  0.6660654073D-01
+      0.2421000000D+02  0.1766726585D+00
+      0.9993000000D+01  0.3471968820D+00
+      0.4305000000D+01  0.4933554283D+00
+ Atom Be1      Shell     2 S   7     bf    2 -     2          0.000000000000          0.000000000000          0.000000000000
+      0.1862000000D+04  0.2417052975D-04
+      0.1720000000D+03  0.2048571547D-03
+      0.6210000000D+02 -0.1665383543D-02
+      0.2421000000D+02 -0.6521590207D-02
+      0.9993000000D+01 -0.5889855625D-01
+      0.4305000000D+01 -0.1898516949D+00
+      0.1921000000D+01 -0.7823501817D+00
+ Atom Be1      Shell     3 S   1     bf    3 -     3          0.000000000000          0.000000000000          0.000000000000
+      0.8663000000D+00  0.1000000000D+01
+ Atom Be1      Shell     4 S   1     bf    4 -     4          0.000000000000          0.000000000000          0.000000000000
+      0.2475000000D+00  0.1000000000D+01
+ Atom Be1      Shell     5 S   1     bf    5 -     5          0.000000000000          0.000000000000          0.000000000000
+      0.1009000000D+00  0.1000000000D+01
+ Atom Be1      Shell     6 S   1     bf    6 -     6          0.000000000000          0.000000000000          0.000000000000
+      0.4129000000D-01  0.1000000000D+01
+ Atom Be1      Shell     7 P   4     bf    7 -     9          0.000000000000          0.000000000000          0.000000000000
+      0.4375000000D+02  0.7374777917D-02
+      0.1033000000D+02  0.5601569072D-01
+      0.3226000000D+01  0.2391501837D+00
+      0.1127000000D+01  0.7900915312D+00
+ Atom Be1      Shell     8 P   1     bf   10 -    12          0.000000000000          0.000000000000          0.000000000000
+      0.4334000000D+00  0.1000000000D+01
+ Atom Be1      Shell     9 P   1     bf   13 -    15          0.000000000000          0.000000000000          0.000000000000
+      0.1808000000D+00  0.1000000000D+01
+ Atom Be1      Shell    10 P   1     bf   16 -    18          0.000000000000          0.000000000000          0.000000000000
+      0.7827000000D-01  0.1000000000D+01
+ Atom Be1      Shell    11 P   1     bf   19 -    21          0.000000000000          0.000000000000          0.000000000000
+      0.3372000000D-01  0.1000000000D+01
+ Atom Be1      Shell    12 D   1     bf   22 -    26          0.000000000000          0.000000000000          0.000000000000
+      0.1635000000D+01  0.1000000000D+01
+ Atom Be1      Shell    13 D   1     bf   27 -    31          0.000000000000          0.000000000000          0.000000000000
+      0.7410000000D+00  0.1000000000D+01
+ Atom Be1      Shell    14 D   1     bf   32 -    36          0.000000000000          0.000000000000          0.000000000000
+      0.3350000000D+00  0.1000000000D+01
+ Atom Be1      Shell    15 D   1     bf   37 -    41          0.000000000000          0.000000000000          0.000000000000
+      0.1519000000D+00  0.1000000000D+01
+ Atom Be1      Shell    16 F   1     bf   42 -    48          0.000000000000          0.000000000000          0.000000000000
+      0.6860000000D+00  0.1000000000D+01
+ Atom Be1      Shell    17 F   1     bf   49 -    55          0.000000000000          0.000000000000          0.000000000000
+      0.4010000000D+00  0.1000000000D+01
+ Atom Be1      Shell    18 F   1     bf   56 -    62          0.000000000000          0.000000000000          0.000000000000
+      0.2350000000D+00  0.1000000000D+01
+ Atom Be1      Shell    19 G   1     bf   63 -    71          0.000000000000          0.000000000000          0.000000000000
+      0.6030000000D+00  0.1000000000D+01
+ Atom Be1      Shell    20 G   1     bf   72 -    80          0.000000000000          0.000000000000          0.000000000000
+      0.3240000000D+00  0.1000000000D+01
+ Atom Be1      Shell    21 H   1     bf   81 -    91          0.000000000000          0.000000000000          0.000000000000
+      0.5100000000D+00  0.1000000000D+01
+ There are    30 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are    10 symmetry adapted cartesian basis functions of B1G symmetry.
+ There are    10 symmetry adapted cartesian basis functions of B2G symmetry.
+ There are    10 symmetry adapted cartesian basis functions of B3G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    20 symmetry adapted cartesian basis functions of B1U symmetry.
+ There are    20 symmetry adapted cartesian basis functions of B2U symmetry.
+ There are    20 symmetry adapted cartesian basis functions of B3U symmetry.
+ There are    20 symmetry adapted basis functions of AG  symmetry.
+ There are     8 symmetry adapted basis functions of B1G symmetry.
+ There are     8 symmetry adapted basis functions of B2G symmetry.
+ There are     8 symmetry adapted basis functions of B3G symmetry.
+ There are     5 symmetry adapted basis functions of AU  symmetry.
+ There are    14 symmetry adapted basis functions of B1U symmetry.
+ There are    14 symmetry adapted basis functions of B2U symmetry.
+ There are    14 symmetry adapted basis functions of B3U symmetry.
+    91 basis functions,   149 primitive gaussians,   126 cartesian basis functions
+     2 alpha electrons        2 beta electrons
+       nuclear repulsion energy         0.0000000000 Hartrees.
+ IExCor=    0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
+ ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
+ IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
+ NAtoms=    1 NActive=    1 NUniq=    1 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ Leave Link  301 at Mon Apr  1 14:51:10 2019, MaxMem= 13421772800 cpu:         1.5
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
+ NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
+         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
+ One-electron integrals computed using PRISM.
+ NBasis=    91 RedAO= T EigKep=  3.44D-02  NBF=    20     8     8     8     5    14    14    14
+ NBsUse=    91 1.00D-06 EigRej= -1.00D+00 NBFU=    20     8     8     8     5    14    14    14
+ Leave Link  302 at Mon Apr  1 14:51:10 2019, MaxMem= 13421772800 cpu:         6.4
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
+ DipDrv:  MaxL=1.
+ Leave Link  303 at Mon Apr  1 14:51:10 2019, MaxMem= 13421772800 cpu:         1.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
+ ExpMin= 3.37D-02 ExpMax= 5.46D+04 ExpMxC= 1.72D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Harris En= -14.5160776946844    
+ JPrj=0 DoOrth=F DoCkMO=F.
+ Initial guess orbital symmetries:
+       Occupied  (A1G) (A1G)
+       Virtual   (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
+                 (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
+                 (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U)
+                 (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1G)
+                 (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
+                 (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (A1G)
+                 (T2G) (T2G) (T2G) (EG) (EG) (EU) (EU) (T2U) (T2U)
+                 (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U)
+                 (T1U) (T1U) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G)
+                 (EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U)
+                 (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
+ The electronic state of the initial guess is 1-A1G.
+ Leave Link  401 at Mon Apr  1 14:51:11 2019, MaxMem= 13421772800 cpu:        19.4
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
+ Restricted open shell SCF:
+ Using DIIS extrapolation, IDIIS=  1040.
+ Integral symmetry usage will be decided dynamically.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=25333951.
+ IVT=       71087 IEndB=       71087 NGot= 13421772800 MDV= 13419461675
+ LenX= 13419461675 LenY= 13419445358
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   4186 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+
+ Cycle   1  Pass 1  IDiag  1:
+ E= -14.5669916524007    
+ DIIS: error= 4.92D-02 at cycle   1 NSaved=   1.
+ NSaved= 1 IEnMin= 1 EnMin= -14.5669916524007     IErMin= 1 ErrMin= 4.92D-02
+ ErrMax= 4.92D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-02 BMatP= 1.87D-02
+ IDIUse=3 WtCom= 5.08D-01 WtEn= 4.92D-01
+ Coeff-Com:  0.100D+01
+ Coeff-En:   0.100D+01
+ Coeff:      0.100D+01
+ Gap=     0.373 Goal=   None    Shift=    0.000
+ GapD=    0.373 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
+ Damping current iteration by 5.00D-01
+ RMSDP=6.29D-04 MaxDP=2.81D-02              OVMax= 1.94D-02
+
+ Cycle   2  Pass 1  IDiag  1:
+ E= -14.5698522105833     Delta-E=       -0.002860558183 Rises=F Damp=T
+ DIIS: error= 2.63D-02 at cycle   2 NSaved=   2.
+ NSaved= 2 IEnMin= 2 EnMin= -14.5698522105833     IErMin= 2 ErrMin= 2.63D-02
+ ErrMax= 2.63D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-03 BMatP= 1.87D-02
+ IDIUse=3 WtCom= 7.37D-01 WtEn= 2.63D-01
+ Coeff-Com: -0.114D+01 0.214D+01
+ Coeff-En:   0.000D+00 0.100D+01
+ Coeff:     -0.837D+00 0.184D+01
+ Gap=     0.348 Goal=   None    Shift=    0.000
+ RMSDP=4.68D-04 MaxDP=2.61D-02 DE=-2.86D-03 OVMax= 4.29D-03
+
+ Cycle   3  Pass 1  IDiag  1:
+ E= -14.5730059509022     Delta-E=       -0.003153740319 Rises=F Damp=F
+ DIIS: error= 5.30D-04 at cycle   3 NSaved=   3.
+ NSaved= 3 IEnMin= 3 EnMin= -14.5730059509022     IErMin= 3 ErrMin= 5.30D-04
+ ErrMax= 5.30D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-06 BMatP= 5.33D-03
+ IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03
+ Coeff-Com:  0.271D+00-0.533D+00 0.126D+01
+ Coeff-En:   0.000D+00 0.000D+00 0.100D+01
+ Coeff:      0.269D+00-0.530D+00 0.126D+01
+ Gap=     0.347 Goal=   None    Shift=    0.000
+ RMSDP=8.71D-05 MaxDP=6.40D-03 DE=-3.15D-03 OVMax= 2.02D-03
+
+ Cycle   4  Pass 1  IDiag  1:
+ E= -14.5730108133743     Delta-E=       -0.000004862472 Rises=F Damp=F
+ DIIS: error= 3.90D-05 at cycle   4 NSaved=   4.
+ NSaved= 4 IEnMin= 4 EnMin= -14.5730108133743     IErMin= 4 ErrMin= 3.90D-05
+ ErrMax= 3.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 4.12D-06
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.922D-01 0.182D+00-0.462D+00 0.137D+01
+ Coeff:     -0.922D-01 0.182D+00-0.462D+00 0.137D+01
+ Gap=     0.347 Goal=   None    Shift=    0.000
+ RMSDP=1.96D-05 MaxDP=1.45D-03 DE=-4.86D-06 OVMax= 4.27D-04
+
+ Cycle   5  Pass 1  IDiag  1:
+ E= -14.5730109352971     Delta-E=       -0.000000121923 Rises=F Damp=F
+ DIIS: error= 1.24D-06 at cycle   5 NSaved=   5.
+ NSaved= 5 IEnMin= 5 EnMin= -14.5730109352971     IErMin= 5 ErrMin= 1.24D-06
+ ErrMax= 1.24D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-11 BMatP= 2.01D-08
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.527D-02-0.104D-01 0.260D-01-0.109D+00 0.109D+01
+ Coeff:      0.527D-02-0.104D-01 0.260D-01-0.109D+00 0.109D+01
+ Gap=     0.347 Goal=   None    Shift=    0.000
+ RMSDP=7.43D-07 MaxDP=5.41D-05 DE=-1.22D-07 OVMax= 1.76D-05
+
+ Cycle   6  Pass 1  IDiag  1:
+ E= -14.5730109354965     Delta-E=       -0.000000000199 Rises=F Damp=F
+ DIIS: error= 1.28D-07 at cycle   6 NSaved=   6.
+ NSaved= 6 IEnMin= 6 EnMin= -14.5730109354965     IErMin= 6 ErrMin= 1.28D-07
+ ErrMax= 1.28D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.94D-14 BMatP= 3.23D-11
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.241D-03 0.477D-03-0.115D-02 0.632D-02-0.112D+00 0.111D+01
+ Coeff:     -0.241D-03 0.477D-03-0.115D-02 0.632D-02-0.112D+00 0.111D+01
+ Gap=     0.347 Goal=   None    Shift=    0.000
+ RMSDP=1.24D-08 MaxDP=4.94D-07 DE=-1.99D-10 OVMax= 5.86D-07
+
+ Cycle   7  Pass 1  IDiag  1:
+ E= -14.5730109354967     Delta-E=        0.000000000000 Rises=F Damp=F
+ DIIS: error= 5.58D-09 at cycle   7 NSaved=   7.
+ NSaved= 7 IEnMin= 7 EnMin= -14.5730109354967     IErMin= 7 ErrMin= 5.58D-09
+ ErrMax= 5.58D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-16 BMatP= 9.94D-14
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.318D-04-0.630D-04 0.146D-03-0.845D-03 0.167D-01-0.211D+00
+ Coeff-Com:  0.119D+01
+ Coeff:      0.318D-04-0.630D-04 0.146D-03-0.845D-03 0.167D-01-0.211D+00
+ Coeff:      0.119D+01
+ Gap=     0.347 Goal=   None    Shift=    0.000
+ RMSDP=1.50D-09 MaxDP=8.36D-08 DE=-2.95D-13 OVMax= 4.02D-08
+
+ SCF Done:  E(ROHF) =  -14.5730109355     A.U. after    7 cycles
+            NFock=  7  Conv=0.15D-08     -V/T= 2.0000
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ KE= 1.457303145161D+01 PE=-3.363519926614D+01 EE= 4.489156879037D+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Leave Link  502 at Mon Apr  1 14:51:22 2019, MaxMem= 13421772800 cpu:       259.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
+ Windowed orbitals will be sorted by symmetry type.
+ GenMOA:  NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
+ FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
+ IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ Range of M.O.s used for correlation:     1    91
+ NBasis=    91 NAE=     2 NBE=     2 NFC=     0 NFV=     0
+ NROrb=     91 NOA=     2 NOB=     2 NVA=    89 NVB=    89
+ Singles contribution to E2=   -0.1272101271D-18
+ Leave Link  801 at Mon Apr  1 14:51:28 2019, MaxMem= 13421772800 cpu:       142.6
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
+ Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
+ Semi-Direct transformation.
+ ModeAB=           2 MOrb=             2 LenV=   13421238480
+ LASXX=        94149 LTotXX=       94149 LenRXX=       94149
+ LTotAB=       98848 MaxLAS=     1456182 LenRXY=     1456182
+ NonZer=     1570842 LenScr=     2883584 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      4433915
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse= 24
+ JobTyp=1 Pass  1:  I=   1 to   2.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ ModeAB=           2 MOrb=             2 LenV=   13421238480
+ LASXX=        94149 LTotXX=       94149 LenRXX=     1456182
+ LTotAB=       94107 MaxLAS=     1456182 LenRXY=       94107
+ NonZer=     1570842 LenScr=     2883584 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      4433873
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse= 24
+ JobTyp=2 Pass  1:  I=   1 to   2.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ Spin components of T(2) and E(2):
+     alpha-alpha T2 =       0.7193820984D-04 E2=     -0.6261552881D-03
+     alpha-beta  T2 =       0.3029635179D-01 E2=     -0.5374518318D-01
+     beta-beta   T2 =       0.7193820984D-04 E2=     -0.6261552881D-03
+ ANorm=    0.1015106018D+01
+ E2 =    -0.5499749375D-01 EUMP2 =    -0.14628008429251D+02
+ (S**2,0)=  0.00000D+00           (S**2,1)=  0.00000D+00
+ E(PUHF)=      -0.14573010935D+02        E(PMP2)=      -0.14628008429D+02
+ Leave Link  804 at Mon Apr  1 14:51:32 2019, MaxMem= 13421772800 cpu:        91.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
+ CIDS:  MDV= 13421772800.
+ IFCWin=0 IBDFC=1 NFBD=     0     0 NFCmp=     0     0 NFFFC=     0     0
+ Using original routines for 1st iteration, S=T.
+ Using DD4UQ or CC4UQ for 2nd and later iterations.
+ Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=25232586.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   4186 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ CCSD(T)
+ =======
+ Iterations=  50 Convergence= 0.100D-06
+ Iteration Nr.   1
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        10
+ NAB=     4 NAA=     1 NBB=     1.
+ DD1Dir will call FoFMem   1 times, MxPair=        10
+ NAB=     4 NAA=     1 NBB=     1.
+ MP4(R+Q)=  0.10560211D-01
+ Maximum subspace dimension=  5
+ Norm of the A-vectors is  7.0032030D-03 conv= 1.00D-05.
+ RLE energy=       -0.0539877035
+ E3=       -0.95315340D-02        EROMP3=      -0.14637539963D+02
+ E4(SDQ)=  -0.42361742D-02        ROMP4(SDQ)=  -0.14641776138D+02
+ VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
+ DE(Corr)= -0.53968816E-01 E(Corr)=     -14.626979752    
+ NORM(A)=   0.10140579D+01
+ Iteration Nr.   2
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        10
+ NAB=     4 NAA=     1 NBB=     1.
+ Norm of the A-vectors is  7.7344996D-02 conv= 1.00D-05.
+ RLE energy=       -0.0548854460
+ DE(Corr)= -0.63208104E-01 E(CORR)=     -14.636219039     Delta=-9.24D-03
+ NORM(A)=   0.10150003D+01
+ Iteration Nr.   3
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        10
+ NAB=     4 NAA=     1 NBB=     1.
+ Norm of the A-vectors is  7.3878732D-02 conv= 1.00D-05.
+ RLE energy=       -0.0576206639
+ DE(Corr)= -0.63650347E-01 E(CORR)=     -14.636661282     Delta=-4.42D-04
+ NORM(A)=   0.10185016D+01
+ Iteration Nr.   4
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        10
+ NAB=     4 NAA=     1 NBB=     1.
+ Norm of the A-vectors is  6.3138969D-02 conv= 1.00D-05.
+ RLE energy=       15.3605902116
+ DE(Corr)= -0.65019851E-01 E(CORR)=     -14.638030787     Delta=-1.37D-03
+ NORM(A)=   0.72463849D+02
+ Iteration Nr.   5
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        10
+ NAB=     4 NAA=     1 NBB=     1.
+ Norm of the A-vectors is  3.3399377D+03 conv= 1.00D-05.
+ RLE energy=       -0.0663200148
+ DE(Corr)=   5967.9889     E(CORR)=      5953.4158940     Delta= 5.97D+03
+ NORM(A)=   0.10334080D+01
+ Iteration Nr.   6
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        10
+ NAB=     4 NAA=     1 NBB=     1.
+ Norm of the A-vectors is  2.8405256D-02 conv= 1.00D-05.
+ RLE energy=       -0.0722050484
+ DE(Corr)= -0.69404004E-01 E(CORR)=     -14.642414940     Delta=-5.97D+03
+ NORM(A)=   0.10464632D+01
+ Iteration Nr.   7
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        10
+ NAB=     4 NAA=     1 NBB=     1.
+ Norm of the A-vectors is  1.1013834D-02 conv= 1.00D-05.
+ RLE energy=       -0.0719970336
+ DE(Corr)= -0.72282716E-01 E(CORR)=     -14.645293652     Delta=-2.88D-03
+ NORM(A)=   0.10459125D+01
+ Iteration Nr.   8
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        10
+ NAB=     4 NAA=     1 NBB=     1.
+ Norm of the A-vectors is  1.1486760D-02 conv= 1.00D-05.
+ RLE energy=       -0.0720716152
+ DE(Corr)= -0.72181956E-01 E(CORR)=     -14.645192892     Delta= 1.01D-04
+ NORM(A)=   0.10460932D+01
+ Iteration Nr.   9
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        10
+ NAB=     4 NAA=     1 NBB=     1.
diff --git a/G09/Small_core/Atoms/v5z/C.g09_zmat b/G09/Small_core/Atoms/v5z/C.g09_zmat
new file mode 100644
index 0000000..0094d54
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/C.g09_zmat
@@ -0,0 +1,2 @@
+0,3
+C
diff --git a/G09/Small_core/Atoms/v5z/C.inp b/G09/Small_core/Atoms/v5z/C.inp
new file mode 100644
index 0000000..2e4d63a
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/C.inp
@@ -0,0 +1,10 @@
+%mem=100GB
+%nproc=24
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+
+G2
+
+0,3
+C
+
+
diff --git a/G09/Small_core/Atoms/v5z/C.out b/G09/Small_core/Atoms/v5z/C.out
new file mode 100644
index 0000000..75106a2
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/C.out
@@ -0,0 +1,2482 @@
+ Entering Gaussian System, Link 0=g09
+ Input=C.inp
+ Output=C.out
+ Initial command:
+ /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-43515.inp" -scrdir="/mnt/beegfs/tmpdir/42184/"
+ Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID=     43516.
+  
+ Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
+            Gaussian, Inc.  All Rights Reserved.
+  
+ This is part of the Gaussian(R) 09 program.  It is based on
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+  
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+  
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+  
+ The following legend is applicable only to US Government
+ contracts under FAR:
+  
+                    RESTRICTED RIGHTS LEGEND
+  
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+  
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+  
+  
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+  
+
+ Cite this work as:
+ Gaussian 09, Revision D.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
+ G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
+ A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
+ M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
+ Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
+ J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
+ K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
+ K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
+ M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
+ V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
+ O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
+ R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
+ P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
+ O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
+ and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
+ 
+ ******************************************
+ Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
+                29-Mar-2019 
+ ******************************************
+ -------------------------------------------------------------
+ #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+ -------------------------------------------------------------
+ 1/38=1/1;
+ 2/12=2,17=6,18=5,40=1/2;
+ 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
+ 4//1;
+ 5/5=2,38=5/2;
+ 8/5=-1,6=4,9=120000,10=3/1,4;
+ 9/5=7,14=2/13;
+ 6/7=3/1;
+ 99/5=1,9=1/99;
+ Leave Link    1 at Fri Mar 29 11:49:22 2019, MaxMem=           0 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
+ --
+ G2
+ --
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 3
+ C
+ 
+ NAtoms=      1 NQM=        1 NQMF=       0 NMMI=      0 NMMIF=      0
+                NMic=       0 NMicF=      0.
+                    Isotopes and Nuclear Properties:
+ (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
+  in nuclear magnetons)
+
+  Atom         1
+ IAtWgt=          12
+ AtmWgt=  12.0000000
+ NucSpn=           0
+ AtZEff=   0.0000000
+ NQMom=    0.0000000
+ NMagM=    0.0000000
+ AtZNuc=   6.0000000
+ Leave Link  101 at Fri Mar 29 11:49:22 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
+                          Input orientation:                          
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Stoichiometry    C(3)
+ Framework group  OH[O(C)]
+ Deg. of freedom     0
+ Full point group                 OH      NOp  48
+ Largest Abelian subgroup         D2H     NOp   8
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:                         
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          6           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Leave Link  202 at Fri Mar 29 11:49:23 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
+ Standard basis: CC-pVQZ (5D, 7F)
+ Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
+ Ernie:  3 primitive shells out of 33 were deleted.
+ AO basis set (Overlap normalization):
+ Atom C1       Shell     1 S   8     bf    1 -     1          0.000000000000          0.000000000000          0.000000000000
+      0.3398000000D+05  0.1468124114D-03
+      0.5089000000D+04  0.1116460016D-02
+      0.1157000000D+04  0.5890887108D-02
+      0.3266000000D+03  0.2421725547D-01
+      0.1061000000D+03  0.8317163879D-01
+      0.3811000000D+02  0.2205684777D+00
+      0.1475000000D+02  0.4287314969D+00
+      0.6035000000D+01  0.3643614225D+00
+ Atom C1       Shell     2 S   7     bf    2 -     2          0.000000000000          0.000000000000          0.000000000000
+      0.5089000000D+04 -0.1002265364D-04
+      0.3266000000D+03 -0.4365894368D-03
+      0.1061000000D+03 -0.1932312730D-02
+      0.3811000000D+02 -0.2148394772D-01
+      0.1475000000D+02 -0.9030916566D-01
+      0.6035000000D+01 -0.4187915117D+00
+      0.2530000000D+01 -0.5318019058D+00
+ Atom C1       Shell     3 S   1     bf    3 -     3          0.000000000000          0.000000000000          0.000000000000
+      0.7355000000D+00  0.1000000000D+01
+ Atom C1       Shell     4 S   1     bf    4 -     4          0.000000000000          0.000000000000          0.000000000000
+      0.2905000000D+00  0.1000000000D+01
+ Atom C1       Shell     5 S   1     bf    5 -     5          0.000000000000          0.000000000000          0.000000000000
+      0.1111000000D+00  0.1000000000D+01
+ Atom C1       Shell     6 P   3     bf    6 -     8          0.000000000000          0.000000000000          0.000000000000
+      0.3451000000D+02  0.3168785521D-01
+      0.7915000000D+01  0.2128943073D+00
+      0.2368000000D+01  0.8395867520D+00
+ Atom C1       Shell     7 P   1     bf    9 -    11          0.000000000000          0.000000000000          0.000000000000
+      0.8132000000D+00  0.1000000000D+01
+ Atom C1       Shell     8 P   1     bf   12 -    14          0.000000000000          0.000000000000          0.000000000000
+      0.2890000000D+00  0.1000000000D+01
+ Atom C1       Shell     9 P   1     bf   15 -    17          0.000000000000          0.000000000000          0.000000000000
+      0.1007000000D+00  0.1000000000D+01
+ Atom C1       Shell    10 D   1     bf   18 -    22          0.000000000000          0.000000000000          0.000000000000
+      0.1848000000D+01  0.1000000000D+01
+ Atom C1       Shell    11 D   1     bf   23 -    27          0.000000000000          0.000000000000          0.000000000000
+      0.6490000000D+00  0.1000000000D+01
+ Atom C1       Shell    12 D   1     bf   28 -    32          0.000000000000          0.000000000000          0.000000000000
+      0.2280000000D+00  0.1000000000D+01
+ Atom C1       Shell    13 F   1     bf   33 -    39          0.000000000000          0.000000000000          0.000000000000
+      0.1419000000D+01  0.1000000000D+01
+ Atom C1       Shell    14 F   1     bf   40 -    46          0.000000000000          0.000000000000          0.000000000000
+      0.4850000000D+00  0.1000000000D+01
+ Atom C1       Shell    15 G   1     bf   47 -    55          0.000000000000          0.000000000000          0.000000000000
+      0.1011000000D+01  0.1000000000D+01
+ There are    20 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B1G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B2G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B3G symmetry.
+ There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
+ There are    10 symmetry adapted cartesian basis functions of B2U symmetry.
+ There are    10 symmetry adapted cartesian basis functions of B3U symmetry.
+ There are    14 symmetry adapted basis functions of AG  symmetry.
+ There are     5 symmetry adapted basis functions of B1G symmetry.
+ There are     5 symmetry adapted basis functions of B2G symmetry.
+ There are     5 symmetry adapted basis functions of B3G symmetry.
+ There are     2 symmetry adapted basis functions of AU  symmetry.
+ There are     8 symmetry adapted basis functions of B1U symmetry.
+ There are     8 symmetry adapted basis functions of B2U symmetry.
+ There are     8 symmetry adapted basis functions of B3U symmetry.
+    55 basis functions,    89 primitive gaussians,    70 cartesian basis functions
+     4 alpha electrons        2 beta electrons
+       nuclear repulsion energy         0.0000000000 Hartrees.
+ IExCor=    0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
+ ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
+ IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
+ NAtoms=    1 NActive=    1 NUniq=    1 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ Leave Link  301 at Fri Mar 29 11:49:23 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
+ NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
+         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
+ One-electron integrals computed using PRISM.
+ NBasis=    55 RedAO= T EigKep=  7.11D-02  NBF=    14     5     5     5     2     8     8     8
+ NBsUse=    55 1.00D-06 EigRej= -1.00D+00 NBFU=    14     5     5     5     2     8     8     8
+ Leave Link  302 at Fri Mar 29 11:49:23 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
+ DipDrv:  MaxL=1.
+ Leave Link  303 at Fri Mar 29 11:49:23 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
+ ExpMin= 1.01D-01 ExpMax= 3.40D+04 ExpMxC= 3.27D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       1 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Harris En= -37.5365422630026    
+ JPrj=0 DoOrth=F DoCkMO=F.
+ Initial guess orbital symmetries:
+       Occupied  (A1G) (A1G) (T1U) (T1U)
+       Virtual   (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G)
+                 (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
+                 (T1U) (A2U) (T2U) (T2U) (T2U) (EG) (EG) (T2G)
+                 (T2G) (T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A)
+                 (?A) (?A) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
+                 (T2G) (T1U) (T1U) (T1U) (A2U) (T2U) (T2U) (T2U)
+                 (A1G)
+ Leave Link  401 at Fri Mar 29 11:49:23 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
+ Restricted open shell SCF:
+ Using DIIS extrapolation, IDIIS=  1040.
+ Integral symmetry usage will be decided dynamically.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5758472.
+ IVT=       34895 IEndB=       34895 NGot=    33554432 MDV=    33204941
+ LenX=    33204941 LenY=    33199600
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1540 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+
+ Cycle   1  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-04
+ Density has only Abelian symmetry.
+ E= -37.6776254829626    
+ DIIS: error= 5.99D-02 at cycle   1 NSaved=   1.
+ NSaved= 1 IEnMin= 1 EnMin= -37.6776254829626     IErMin= 1 ErrMin= 5.99D-02
+ ErrMax= 5.99D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.24D-02 BMatP= 5.24D-02
+ IDIUse=3 WtCom= 4.01D-01 WtEn= 5.99D-01
+ Coeff-Com:  0.100D+01
+ Coeff-En:   0.100D+01
+ Coeff:      0.100D+01
+ Gap=     0.144 Goal=   None    Shift=    0.000
+ GapD=    0.144 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
+ Damping current iteration by 5.00D-01
+ RMSDP=2.16D-03 MaxDP=5.61D-02              OVMax= 7.92D-02
+
+ Cycle   2  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -37.6821231007372     Delta-E=       -0.004497617775 Rises=F Damp=T
+ DIIS: error= 3.13D-02 at cycle   2 NSaved=   2.
+ NSaved= 2 IEnMin= 2 EnMin= -37.6821231007372     IErMin= 2 ErrMin= 3.13D-02
+ ErrMax= 3.13D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-02 BMatP= 5.24D-02
+ IDIUse=3 WtCom= 6.87D-01 WtEn= 3.13D-01
+ Coeff-Com: -0.851D+00 0.185D+01
+ Coeff-En:   0.000D+00 0.100D+01
+ Coeff:     -0.584D+00 0.158D+01
+ Gap=     0.119 Goal=   None    Shift=    0.000
+ RMSDP=9.69D-04 MaxDP=2.80D-02 DE=-4.50D-03 OVMax= 6.87D-02
+
+ Cycle   3  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -37.6855082611197     Delta-E=       -0.003385160383 Rises=F Damp=F
+ DIIS: error= 9.50D-03 at cycle   3 NSaved=   3.
+ NSaved= 3 IEnMin= 3 EnMin= -37.6855082611197     IErMin= 3 ErrMin= 9.50D-03
+ ErrMax= 9.50D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-03 BMatP= 1.33D-02
+ IDIUse=3 WtCom= 9.05D-01 WtEn= 9.50D-02
+ Coeff-Com: -0.448D+00 0.837D+00 0.610D+00
+ Coeff-En:   0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.405D+00 0.758D+00 0.647D+00
+ Gap=     0.122 Goal=   None    Shift=    0.000
+ RMSDP=9.17D-04 MaxDP=2.66D-02 DE=-3.39D-03 OVMax= 3.32D-02
+
+ Cycle   4  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -37.6880013251916     Delta-E=       -0.002493064072 Rises=F Damp=F
+ DIIS: error= 3.49D-03 at cycle   4 NSaved=   4.
+ NSaved= 4 IEnMin= 4 EnMin= -37.6880013251916     IErMin= 4 ErrMin= 3.49D-03
+ ErrMax= 3.49D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-04 BMatP= 1.69D-03
+ IDIUse=3 WtCom= 9.65D-01 WtEn= 3.49D-02
+ Coeff-Com: -0.356D+00 0.668D+00 0.404D+00 0.284D+00
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.344D+00 0.645D+00 0.390D+00 0.309D+00
+ Gap=     0.123 Goal=   None    Shift=    0.000
+ RMSDP=4.59D-05 MaxDP=1.29D-03 DE=-2.49D-03 OVMax= 1.39D-03
+
+ Cycle   5  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -37.6880496109507     Delta-E=       -0.000048285759 Rises=F Damp=F
+ DIIS: error= 3.04D-03 at cycle   5 NSaved=   5.
+ NSaved= 5 IEnMin= 5 EnMin= -37.6880496109507     IErMin= 5 ErrMin= 3.04D-03
+ ErrMax= 3.04D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-04 BMatP= 1.61D-04
+ IDIUse=3 WtCom= 9.70D-01 WtEn= 3.04D-02
+ Coeff-Com: -0.144D+00 0.273D+00 0.680D-02-0.272D+01 0.358D+01
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.139D+00 0.265D+00 0.659D-02-0.263D+01 0.350D+01
+ Gap=     0.124 Goal=   None    Shift=    0.000
+ RMSDP=2.52D-04 MaxDP=7.31D-03 DE=-4.83D-05 OVMax= 9.15D-03
+
+ Cycle   6  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -37.6882580882016     Delta-E=       -0.000208477251 Rises=F Damp=F
+ DIIS: error= 1.21D-03 at cycle   6 NSaved=   6.
+ NSaved= 6 IEnMin= 6 EnMin= -37.6882580882016     IErMin= 6 ErrMin= 1.21D-03
+ ErrMax= 1.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 1.34D-04
+ IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02
+ Coeff-Com: -0.627D-02 0.125D-01 0.143D-01-0.676D-01-0.610D+00 0.166D+01
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.619D-02 0.123D-01 0.141D-01-0.667D-01-0.603D+00 0.165D+01
+ Gap=     0.125 Goal=   None    Shift=    0.000
+ RMSDP=1.63D-04 MaxDP=4.75D-03 DE=-2.08D-04 OVMax= 5.91D-03
+
+ Cycle   7  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -37.6882981489897     Delta-E=       -0.000040060788 Rises=F Damp=F
+ DIIS: error= 4.89D-05 at cycle   7 NSaved=   7.
+ NSaved= 7 IEnMin= 7 EnMin= -37.6882981489897     IErMin= 7 ErrMin= 4.89D-05
+ ErrMax= 4.89D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 2.15D-05
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.876D-03-0.175D-02 0.718D-03 0.204D-01 0.150D-01-0.153D+00
+ Coeff-Com:  0.112D+01
+ Coeff:      0.876D-03-0.175D-02 0.718D-03 0.204D-01 0.150D-01-0.153D+00
+ Coeff:      0.112D+01
+ Gap=     0.125 Goal=   None    Shift=    0.000
+ RMSDP=7.80D-06 MaxDP=2.21D-04 DE=-4.01D-05 OVMax= 2.85D-04
+
+ Cycle   8  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -37.6882982117086     Delta-E=       -0.000000062719 Rises=F Damp=F
+ DIIS: error= 7.54D-06 at cycle   8 NSaved=   8.
+ NSaved= 8 IEnMin= 8 EnMin= -37.6882982117086     IErMin= 8 ErrMin= 7.54D-06
+ ErrMax= 7.54D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-10 BMatP= 3.43D-08
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.207D-03 0.394D-03-0.592D-05-0.492D-02 0.786D-02 0.334D-02
+ Coeff-Com: -0.196D-01 0.101D+01
+ Coeff:     -0.207D-03 0.394D-03-0.592D-05-0.492D-02 0.786D-02 0.334D-02
+ Coeff:     -0.196D-01 0.101D+01
+ Gap=     0.125 Goal=   None    Shift=    0.000
+ RMSDP=1.33D-06 MaxDP=3.87D-05 DE=-6.27D-08 OVMax= 4.86D-05
+
+ Cycle   9  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -37.6882982132322     Delta-E=       -0.000000001524 Rises=F Damp=F
+ DIIS: error= 1.86D-06 at cycle   9 NSaved=   9.
+ NSaved= 9 IEnMin= 9 EnMin= -37.6882982132322     IErMin= 9 ErrMin= 1.86D-06
+ ErrMax= 1.86D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 8.72D-10
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.623D-06-0.582D-06-0.203D-04 0.215D-03-0.474D-03-0.225D-02
+ Coeff-Com: -0.217D-02-0.196D+00 0.120D+01
+ Coeff:      0.623D-06-0.582D-06-0.203D-04 0.215D-03-0.474D-03-0.225D-02
+ Coeff:     -0.217D-02-0.196D+00 0.120D+01
+ Gap=     0.125 Goal=   None    Shift=    0.000
+ RMSDP=2.66D-07 MaxDP=7.80D-06 DE=-1.52D-09 OVMax= 9.60D-06
+
+ Cycle  10  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -37.6882982133279     Delta-E=       -0.000000000096 Rises=F Damp=F
+ DIIS: error= 1.75D-08 at cycle  10 NSaved=  10.
+ NSaved=10 IEnMin=10 EnMin= -37.6882982133279     IErMin=10 ErrMin= 1.75D-08
+ ErrMax= 1.75D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-15 BMatP= 5.12D-11
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.445D-06 0.971D-06-0.204D-05-0.117D-04-0.449D-04 0.250D-03
+ Coeff-Com: -0.226D-02 0.388D-02 0.291D-01 0.969D+00
+ Coeff:     -0.445D-06 0.971D-06-0.204D-05-0.117D-04-0.449D-04 0.250D-03
+ Coeff:     -0.226D-02 0.388D-02 0.291D-01 0.969D+00
+ Gap=     0.125 Goal=   None    Shift=    0.000
+ RMSDP=3.29D-09 MaxDP=1.02D-07 DE=-9.56D-11 OVMax= 1.09D-07
+
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ SCF Done:  E(ROHF) =  -37.6882982133     A.U. after   10 cycles
+            NFock= 10  Conv=0.33D-08     -V/T= 2.0000
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
+ <L.S>= 0.000000000000E+00
+ KE= 3.768825252205D+01 PE=-8.813651313079D+01 EE= 1.275996239542D+01
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     2.0000,   after     2.0000
+ Leave Link  502 at Fri Mar 29 11:49:25 2019, MaxMem=    33554432 cpu:         1.3
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
+ Windowed orbitals will be sorted by symmetry type.
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ GenMOA:  NOpAll= 48 NOp2=8 NOpUse=  8 JSym2X=1
+ FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
+ IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
+ Range of M.O.s used for correlation:     1    55
+ NBasis=    55 NAE=     4 NBE=     2 NFC=     0 NFV=     0
+ NROrb=     55 NOA=     4 NOB=     2 NVA=    51 NVB=    53
+ Singles contribution to E2=   -0.3322965958D-02
+ Leave Link  801 at Fri Mar 29 11:49:26 2019, MaxMem=    33554432 cpu:         0.8
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
+ Open-shell transformation, MDV=    33554432 ITran=4 ISComp=2.
+ Semi-Direct transformation.
+ ModeAB=           2 MOrb=             4 LenV=      33218317
+ LASXX=        39877 LTotXX=       39877 LenRXX=       39877
+ LTotAB=       43254 MaxLAS=      546700 LenRXY=      546700
+ NonZer=      602140 LenScr=     1441792 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      2028369
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=1 Pass  1:  I=   1 to   4.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ ModeAB=           2 MOrb=             2 LenV=      33218317
+ LASXX=        20664 LTotXX=       20664 LenRXX=      273350
+ LTotAB=       19246 MaxLAS=      273350 LenRXY=       19246
+ NonZer=      301070 LenScr=      786432 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      1079028
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=2 Pass  1:  I=   1 to   2.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ Spin components of T(2) and E(2):
+     alpha-alpha T2 =       0.4548513903D-02 E2=     -0.1581734740D-01
+     alpha-beta  T2 =       0.2280519467D-01 E2=     -0.8187883022D-01
+     beta-beta   T2 =       0.3475243091D-04 E2=     -0.6207958157D-03
+ ANorm=    0.1014620693D+01
+ E2 =    -0.1016399394D+00 EUMP2 =    -0.37789938152720D+02
+ (S**2,0)=  0.20000D+01           (S**2,1)=  0.20000D+01
+ E(PUHF)=      -0.37688298213D+02        E(PMP2)=      -0.37789938153D+02
+ Leave Link  804 at Fri Mar 29 11:49:29 2019, MaxMem=    33554432 cpu:         3.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
+ CIDS:  MDV=    33554432.
+ IFCWin=0 IBDFC=1 NFBD=     0     0 NFCmp=     0     0 NFFFC=     0     0
+ Using original routines for 1st iteration, S=T.
+ Using DD4UQ or CC4UQ for 2nd and later iterations.
+ Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5706150.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1540 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ CCSD(T)
+ =======
+ Iterations=  50 Convergence= 0.100D-06
+ Iteration Nr.   1
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        24
+ NAB=     8 NAA=     6 NBB=     1.
+ DD1Dir will call FoFMem   1 times, MxPair=        24
+ NAB=     8 NAA=     6 NBB=     1.
+ MP4(R+Q)=  0.17186530D-01
+ Maximum subspace dimension=  5
+ Norm of the A-vectors is  1.2245494D-02 conv= 1.00D-05.
+ RLE energy=       -0.0997166447
+ E3=       -0.15267325D-01        EROMP3=      -0.37805205477D+02
+ E4(SDQ)=  -0.29257097D-02        ROMP4(SDQ)=  -0.37808131187D+02
+ VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
+ DE(Corr)= -0.99677582E-01 E(Corr)=     -37.787975795    
+ NORM(A)=   0.10137398D+01
+ Iteration Nr.   2
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        24
+ NAB=     8 NAA=     6 NBB=     1.
+ Norm of the A-vectors is  1.0005240D-01 conv= 1.00D-05.
+ RLE energy=       -0.1015462380
+ DE(Corr)= -0.11453977     E(CORR)=     -37.802837979     Delta=-1.49D-02
+ NORM(A)=   0.10145430D+01
+ Iteration Nr.   3
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        24
+ NAB=     8 NAA=     6 NBB=     1.
+ Norm of the A-vectors is  9.1928989D-02 conv= 1.00D-05.
+ RLE energy=       -0.1171480212
+ DE(Corr)= -0.11502848     E(CORR)=     -37.803326691     Delta=-4.89D-04
+ NORM(A)=   0.10238248D+01
+ Iteration Nr.   4
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        24
+ NAB=     8 NAA=     6 NBB=     1.
+ Norm of the A-vectors is  2.0004235D-02 conv= 1.00D-05.
+ RLE energy=       -0.1269755270
+ DE(Corr)= -0.11967414     E(CORR)=     -37.807972350     Delta=-4.65D-03
+ NORM(A)=   0.10321959D+01
+ Iteration Nr.   5
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        24
+ NAB=     8 NAA=     6 NBB=     1.
+ Norm of the A-vectors is  2.8826105D-02 conv= 1.00D-05.
+ RLE energy=       -0.1218976097
+ DE(Corr)= -0.12279682     E(CORR)=     -37.811095035     Delta=-3.12D-03
+ NORM(A)=   0.10279239D+01
+ Iteration Nr.   6
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        24
+ NAB=     8 NAA=     6 NBB=     1.
+ Norm of the A-vectors is  4.0226807D-03 conv= 1.00D-05.
+ RLE energy=       -0.1210766727
+ DE(Corr)= -0.12130454     E(CORR)=     -37.809602756     Delta= 1.49D-03
+ NORM(A)=   0.10272913D+01
+ Iteration Nr.   7
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        24
+ NAB=     8 NAA=     6 NBB=     1.
+ Norm of the A-vectors is  1.0652608D-04 conv= 1.00D-05.
+ RLE energy=       -0.1210658902
+ DE(Corr)= -0.12106902     E(CORR)=     -37.809367237     Delta= 2.36D-04
+ NORM(A)=   0.10272814D+01
+ Iteration Nr.   8
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        24
+ NAB=     8 NAA=     6 NBB=     1.
+ Norm of the A-vectors is  2.0708504D-05 conv= 1.00D-05.
+ RLE energy=       -0.1210647827
+ DE(Corr)= -0.12106517     E(CORR)=     -37.809363387     Delta= 3.85D-06
+ NORM(A)=   0.10272803D+01
+ Iteration Nr.   9
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        24
+ NAB=     8 NAA=     6 NBB=     1.
+ Norm of the A-vectors is  5.0141134D-06 conv= 1.00D-05.
+ RLE energy=       -0.1210647213
+ DE(Corr)= -0.12106472     E(CORR)=     -37.809362936     Delta= 4.51D-07
+ NORM(A)=   0.10272803D+01
+ Iteration Nr.  10
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        24
+ NAB=     8 NAA=     6 NBB=     1.
+ Norm of the A-vectors is  1.1288538D-06 conv= 1.00D-05.
+ RLE energy=       -0.1210647143
+ DE(Corr)= -0.12106472     E(CORR)=     -37.809362929     Delta= 7.38D-09
+ NORM(A)=   0.10272803D+01
+ CI/CC converged in   10 iterations to DelEn= 7.38D-09 Conv= 1.00D-07 ErrA1= 1.13D-06 Conv= 1.00D-05
+ Dominant configurations:
+ ***********************
+ Spin Case        I    J    A    B          Value
+   ABAB           2    2    5    3      -0.102434D+00
+ Largest amplitude= 1.02D-01
+ Time for triples=       19.08 seconds.
+ T4(CCSD)= -0.26951483D-02
+ T5(CCSD)= -0.14643986D-04
+ CCSD(T)= -0.37812072721D+02
+ Discarding MO integrals.
+ Leave Link  913 at Fri Mar 29 11:51:18 2019, MaxMem=    33554432 cpu:        21.7
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
+ Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
+
+ **********************************************************************
+
+            Population analysis using the SCF density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+       Occupied  (A1G) (A1G) (?A) (?A)
+       Virtual   (?A) (T2G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G)
+                 (T2G) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (?A)
+                 (?A) (?A) (?B) (?B) (?C) (?C) (?C) (?B) (?B) (?C)
+                 (?C) (?C) (?B) (?C) (?C) (?C) (?B) (?D) (?D) (?D)
+                 (?D) (?D) (?D) (?D) (A2U) (?D) (?D) (EG) (T2G)
+                 (T2G) (EG) (T2G) (A1G)
+ Unable to determine electronic state:  an orbital has unidentified symmetry.
+ Alpha  occ. eigenvalues --  -11.34711  -0.82046  -0.43321  -0.43321
+ Alpha virt. eigenvalues --    0.02347   0.31393   0.32067   0.32067   0.37356
+ Alpha virt. eigenvalues --    0.60603   0.60603   0.61467   0.61467   0.61791
+ Alpha virt. eigenvalues --    1.48574   1.48574   1.52127   1.88309   1.88506
+ Alpha virt. eigenvalues --    1.88506   1.89113   1.89113   1.90150   1.90150
+ Alpha virt. eigenvalues --    1.91739   2.05797   2.05797   2.06629   2.06629
+ Alpha virt. eigenvalues --    2.06973   5.07412   5.07673   5.07673   5.08459
+ Alpha virt. eigenvalues --    5.08459   5.09771   5.09771   5.11616   5.11616
+ Alpha virt. eigenvalues --    5.72090   5.72090   5.72265   6.20743   6.21096
+ Alpha virt. eigenvalues --    6.21096   6.22165   6.22165   6.23977   6.23977
+ Alpha virt. eigenvalues --    6.25623   6.25956   6.25956   6.26981   6.26981
+ Alpha virt. eigenvalues --   20.16556
+     Molecular Orbital Coefficients:
+                           1         2         3         4         5
+                       (A1G)--O  (A1G)--O      O         O         V
+     Eigenvalues --   -11.34711  -0.82046  -0.43321  -0.43321   0.02347
+   1 1   C  1S          0.62700  -0.13278   0.00000   0.00000   0.00000
+   2        2S         -0.40831   0.22163   0.00000   0.00000   0.00000
+   3        3S          0.01569   0.27384   0.00000   0.00000   0.00000
+   4        4S         -0.00353   0.58655   0.00000   0.00000   0.00000
+   5        5S          0.00076   0.28535   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.11030
+   7        6PY         0.00000   0.00000   0.00000   0.16971   0.00000
+   8        6PZ         0.00000   0.00000   0.16971   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.24625
+  10        7PY         0.00000   0.00000   0.00000   0.34212   0.00000
+  11        7PZ         0.00000   0.00000   0.34212   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.25264
+  13        8PY         0.00000   0.00000   0.00000   0.46386   0.00000
+  14        8PZ         0.00000   0.00000   0.46386   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.62358
+  16        9PY         0.00000   0.00000   0.00000   0.25007   0.00000
+  17        9PZ         0.00000   0.00000   0.25007   0.00000   0.00000
+  18       10D 0       -0.00006   0.00060   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00010  -0.00105   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00027  -0.00033   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2       -0.00046   0.00058   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0       -0.00001   0.00258   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00002  -0.00447   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000  -0.00001   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000  -0.00031
+  35       13F-1        0.00000   0.00000   0.00000  -0.00001   0.00000
+  36       13F+2        0.00000   0.00000   0.00002   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00040
+  39       13F-3        0.00000   0.00000   0.00000   0.00002   0.00000
+  40       14F 0        0.00000   0.00000  -0.00002   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000  -0.00292
+  42       14F-1        0.00000   0.00000   0.00000  -0.00001   0.00000
+  43       14F+2        0.00000   0.00000   0.00002   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00377
+  46       14F-3        0.00000   0.00000   0.00000   0.00003   0.00000
+  47       15G 0        0.00000  -0.00001   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00001   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000  -0.00001   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                           6         7         8         9        10
+                       (T2G)--V      V         V         V     (T2G)--V
+     Eigenvalues --     0.31393   0.32067   0.32067   0.37356   0.60603
+   1 1   C  1S         -0.08382   0.00000   0.00000   0.00000  -0.00227
+   2        2S          0.08899   0.00000   0.00000   0.00000   0.00049
+   3        3S         -0.22483   0.00000   0.00000   0.00000  -0.01743
+   4        4S          2.03117   0.00000   0.00000   0.00000   0.06968
+   5        5S         -2.01403   0.00000   0.00000   0.00000  -0.05544
+   6        6PX         0.00000   0.00000   0.00000  -0.15570   0.00000
+   7        6PY         0.00000  -0.12159   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000  -0.12159   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000  -0.11648   0.00000
+  10        7PY         0.00000  -0.05948   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000  -0.05948   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000  -1.07017   0.00000
+  13        8PY         0.00000  -0.90030   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000  -0.90030   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   1.25185   0.00000
+  16        9PY         0.00000   1.36709   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   1.36709   0.00000   0.00000
+  18       10D 0        0.00113   0.00000   0.00000   0.00000  -0.02772
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2       -0.00195   0.00000   0.00000   0.00000   0.04801
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0       -0.00486   0.00000   0.00000   0.00000   0.07360
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00842   0.00000   0.00000   0.00000  -0.12748
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.01531   0.00000   0.00000   0.00000  -0.53909
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2       -0.02651   0.00000   0.00000   0.00000   0.93373
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00087   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00116   0.00000
+  35       13F-1        0.00000   0.00036   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000  -0.00112   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000  -0.00150   0.00000
+  39       13F-3        0.00000  -0.00138   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000  -0.00023   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00103   0.00000
+  42       14F-1        0.00000  -0.00009   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00029   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000  -0.00133   0.00000
+  46       14F-3        0.00000   0.00036   0.00000   0.00000   0.00000
+  47       15G 0       -0.00002   0.00000   0.00000   0.00000   0.00099
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00002   0.00000   0.00000   0.00000  -0.00148
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4       -0.00003   0.00000   0.00000   0.00000   0.00195
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          11        12        13        14        15
+                       (T2G)--V  (T2G)--V  (T2G)--V  (T2G)--V      V
+     Eigenvalues --     0.60603   0.61467   0.61467   0.61791   1.48574
+   1 1   C  1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
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+                           V         V         V         V         V
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+                           V         V         V         V         V
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+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.37498   0.00000   0.00000   0.00000  -0.55901
+  48       15G+1        0.00000   0.00000   0.74997   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000  -0.35355   0.00000
+  50       15G+2       -0.55899   0.00000   0.00000   0.00000   0.49999
+  51       15G-2        0.00000  -0.35354   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000  -0.66141   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.93540   0.00000
+  54       15G+4        0.73948   0.00000   0.00000   0.00000   0.66143
+  55       15G-4        0.00000   0.93538   0.00000   0.00000   0.00000
+                          36        37        38        39        40
+                           V         V         V         V         V
+     Eigenvalues --     5.09771   5.09771   5.11616   5.11616   5.72090
+   1 1   C  1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.00000  -1.43703
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   1.78516
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000  -1.09388
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.36069
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000  -0.01982
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.02559
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00916
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000  -0.01182
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.73951   0.00000
+  48       15G+1        0.00000   0.66144   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.93541   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.66144   0.00000
+  51       15G-2        0.93541   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.75000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.35355   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.12500   0.00000
+  55       15G-4        0.35355   0.00000   0.00000   0.00000   0.00000
+                          41        42        43        44        45
+                           V         V         V         V         V
+     Eigenvalues --     5.72090   5.72265   6.20743   6.21096   6.21096
+   1 1   C  1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000   0.03829   0.00000   0.00000
+   7        6PY        -1.43533   0.00000   0.00000   0.03252   0.00000
+   8        6PZ         0.00000  -1.43533   0.00000   0.00000   0.03252
+   9        7PX         0.00000   0.00000  -0.05419   0.00000   0.00000
+  10        7PY         1.79332   0.00000   0.00000  -0.04522   0.00000
+  11        7PZ         0.00000   1.79332   0.00000   0.00000  -0.04522
+  12        8PX         0.00000   0.00000   0.03448   0.00000   0.00000
+  13        8PY        -1.09915   0.00000   0.00000   0.02964   0.00000
+  14        8PZ         0.00000  -1.09915   0.00000   0.00000   0.02964
+  15        9PX         0.00000   0.00000  -0.01091   0.00000   0.00000
+  16        9PY         0.36209   0.00000   0.00000  -0.00889   0.00000
+  17        9PZ         0.00000   0.36209   0.00000   0.00000  -0.00889
+  18       10D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000  -0.01673   0.00000   0.00000  -0.72293
+  34       13F+1        0.00000   0.00000  -0.72285   0.00000   0.00000
+  35       13F-1       -0.00683   0.00000   0.00000  -0.29514   0.00000
+  36       13F+2        0.00000   0.02160   0.00000   0.00000   0.93330
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.93319   0.00000   0.00000
+  39       13F-3        0.02645   0.00000   0.00000   1.14305   0.00000
+  40       14F 0        0.00000   0.00772   0.00000   0.00000   0.32915
+  41       14F+1        0.00000   0.00000   0.32909   0.00000   0.00000
+  42       14F-1        0.00315   0.00000   0.00000   0.13437   0.00000
+  43       14F+2        0.00000  -0.00997   0.00000   0.00000  -0.42493
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000  -0.42486   0.00000   0.00000
+  46       14F-3       -0.01221   0.00000   0.00000  -0.52043   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          46        47        48        49        50
+                           V     (A2U)--V      V         V      (EG)--V
+     Eigenvalues --     6.22165   6.22165   6.23977   6.23977   6.25623
+   1 1   C  1S          0.00000   0.00000   0.00000   0.00000   0.00086
+   2        2S          0.00000   0.00000   0.00000   0.00000  -0.00156
+   3        3S          0.00000   0.00000   0.00000   0.00000  -0.01214
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.01580
+   5        5S          0.00000   0.00000   0.00000   0.00000  -0.00615
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000  -0.68554
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   1.18738
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000   0.54545
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000  -0.94475
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.00000  -0.19431
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.33656
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.93357   0.00000
+  34       13F+1        0.93356   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   1.14338   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.72314   0.00000
+  37       13F-2        0.00000   1.18087   0.00000   0.00000   0.00000
+  38       13F+3        0.72313   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.29522   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000  -0.42518   0.00000
+  41       14F+1       -0.42509   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000  -0.52074   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000  -0.32934   0.00000
+  44       14F-2        0.00000  -0.53770   0.00000   0.00000   0.00000
+  45       14F+3       -0.32927   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000  -0.13445   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00115
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000  -0.00171
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00227
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          51        52        53        54        55
+                       (T2G)--V  (T2G)--V   (EG)--V  (T2G)--V  (A1G)--V
+     Eigenvalues --     6.25956   6.25956   6.26981   6.26981  20.16556
+   1 1   C  1S          0.00000   0.00000   0.00000   0.00000   2.07618
+   2        2S          0.00000   0.00000   0.00000   0.00000   2.85028
+   3        3S          0.00000   0.00000   0.00000   0.00000   2.08823
+   4        4S          0.00000   0.00000   0.00000   0.00000  -1.52416
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.50178
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   1.18751   0.00000   0.00013
+  19       10D+1        1.37112   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   1.37122   0.00000
+  21       10D+2        0.00000   0.00000   0.68561   0.00000  -0.00023
+  22       10D-2        0.00000   1.37112   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000  -0.94801   0.00000   0.00014
+  24       11D+1       -1.09185   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000  -1.09467   0.00000
+  26       11D+2        0.00000   0.00000  -0.54733   0.00000  -0.00025
+  27       11D-2        0.00000  -1.09185   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.33713   0.00000  -0.00016
+  29       12D+1        0.38878   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.38928   0.00000
+  31       12D+2        0.00000   0.00000   0.19464   0.00000   0.00028
+  32       12D-2        0.00000   0.38878   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000  -0.00112   0.00000   0.00000
+  48       15G+1       -0.00210   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000  -0.00071   0.00000
+  50       15G+2        0.00000   0.00000   0.00100   0.00000   0.00000
+  51       15G-2        0.00000  -0.00099   0.00000   0.00000   0.00000
+  52       15G+3        0.00185   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00187   0.00000
+  54       15G+4        0.00000   0.00000   0.00132   0.00000   0.00000
+  55       15G-4        0.00000   0.00262   0.00000   0.00000   0.00000
+     Alpha Density Matrix:
+                           1         2         3         4         5
+   1 1   C  1S          0.41076
+   2        2S         -0.28544   0.21584
+   3        3S         -0.02653   0.05429   0.07524
+   4        4S         -0.08010   0.13144   0.16057   0.34405
+   5        5S         -0.03741   0.06293   0.07815   0.16737   0.08142
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10D 0       -0.00012   0.00016   0.00016   0.00035   0.00017
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00020  -0.00027  -0.00028  -0.00061  -0.00030
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00021  -0.00018  -0.00009  -0.00020  -0.00009
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          26        27        28        29        30
+  26       11D+2        0.00000
+  27       11D-2        0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00001
+  29       12D+1        0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          31        32        33        34        35
+  31       12D+2        0.00004
+  32       12D-2        0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          36        37        38        39        40
+  36       13F+2        0.00000
+  37       13F-2        0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          41        42        43        44        45
+  41       14F+1        0.00000
+  42       14F-1        0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          46        47        48        49        50
+  46       14F-3        0.00000
+  47       15G 0        0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          51        52        53        54        55
+  51       15G-2        0.00000
+  52       15G+3        0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+     Gross orbital populations:
+                         Total     Alpha     Beta      Spin
+   1 1   C  1S          1.24411   0.62206   0.62206   0.00000
+   2        2S          0.71299   0.35650   0.35650   0.00000
+   3        3S          0.42460   0.21230   0.21230   0.00000
+   4        4S          1.11732   0.55866   0.55866   0.00000
+   5        5S          0.50093   0.25046   0.25046   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.09210   0.09210   0.00000   0.09210
+   8        6PZ         0.09210   0.09210   0.00000   0.09210
+   9        7PX         0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.29671   0.29671   0.00000   0.29671
+  11        7PZ         0.29671   0.29671   0.00000   0.29671
+  12        8PX         0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.43518   0.43518   0.00000   0.43518
+  14        8PZ         0.43518   0.43518   0.00000   0.43518
+  15        9PX         0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.17601   0.17601   0.00000   0.17601
+  17        9PZ         0.17601   0.17601   0.00000   0.17601
+  18       10D 0        0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00001   0.00001   0.00001   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00004   0.00002   0.00002   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000
+          Condensed to atoms (all electrons):
+               1
+     1  C    6.000000
+          Atomic-Atomic Spin Densities.
+               1
+     1  C    2.000000
+ Mulliken charges and spin densities:
+               1          2
+     1  C    0.000000   2.000000
+ Sum of Mulliken charges =   0.00000   2.00000
+ Mulliken charges and spin densities with hydrogens summed into heavy atoms:
+               1          2
+     1  C    0.000000   2.000000
+ Electronic spatial extent (au):  <R**2>=             13.7698
+ Charge=              0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=             -4.8006   YY=             -6.8601   ZZ=             -6.8601
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=              1.3730   YY=             -0.6865   ZZ=             -0.6865
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
+  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
+  YYZ=              0.0000  XYZ=              0.0000
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=             -4.6947 YYYY=             -8.8538 ZZZZ=             -8.8538 XXXY=              0.0000
+ XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
+ ZZZY=              0.0000 XXYY=             -2.2581 XXZZ=             -2.2581 YYZZ=             -2.9513
+ XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
+ N-N= 0.000000000000D+00 E-N=-8.813651291997D+01  KE= 3.768825252205D+01
+ Symmetry AG   KE= 3.518137762150D+01
+ Symmetry B1G  KE= 3.038420325985D-37
+ Symmetry B2G  KE= 3.038420325985D-37
+ Symmetry B3G  KE= 9.642959639086D-54
+ Symmetry AU   KE= 7.728189777535D-41
+ Symmetry B1U  KE= 1.253437450273D+00
+ Symmetry B2U  KE= 1.253437450273D+00
+ Symmetry B3U  KE= 4.699637926849D-33
+ Orbital energies and kinetic energies (alpha):
+                                 1                 2
+   1         (A1G)--O        -11.347111         16.058236
+   2         (A1G)--O         -0.820456          1.532453
+   3         O                -0.433207          1.253437
+   4         O                -0.433207          1.253437
+   5         V                 0.023466          0.718407
+   6         (T2G)--V          0.313926          0.834382
+   7         V                 0.320672          0.669791
+   8         V                 0.320672          0.669791
+   9         V                 0.373560          1.043985
+  10         (T2G)--V          0.606031          0.758471
+  11         (T2G)--V          0.606031          0.759266
+  12         (T2G)--V          0.614667          0.759266
+  13         (T2G)--V          0.614667          0.761993
+  14         (T2G)--V          0.617908          0.761993
+  15         V                 1.485737          2.839627
+  16         V                 1.485737          2.839627
+  17         V                 1.521268          2.969396
+  18         V                 1.883090          2.098058
+  19         V                 1.885061          2.098079
+  20         V                 1.885061          2.098079
+  21         (A2U)--V          1.891130          2.097581
+  22         V                 1.891130          2.097581
+  23         V                 1.901503          2.097618
+  24         V                 1.901503          2.097618
+  25         V                 1.917388          4.621953
+  26         V                 2.057973          2.703125
+  27         V                 2.057973          2.700390
+  28         V                 2.066290          2.700390
+  29         V                 2.066290          2.700477
+  30         V                 2.069732          2.700477
+  31         V                 5.074121          5.560325
+  32         V                 5.076735          5.560355
+  33         V                 5.076735          5.560355
+  34         V                 5.084589          5.560429
+  35         V                 5.084589          5.560429
+  36         V                 5.097714          5.560500
+  37         V                 5.097714          5.560500
+  38         V                 5.116160          5.560500
+  39         V                 5.116160          5.560500
+  40         V                 5.720902         10.775354
+  41         V                 5.720902         10.744779
+  42         V                 5.722650         10.744779
+  43         V                 6.207425          7.313581
+  44         V                 6.210959          7.313069
+  45         V                 6.210959          7.313069
+  46         V                 6.221650          7.311534
+  47         (A2U)--V          6.221650          7.311534
+  48         V                 6.239775          7.311496
+  49         V                 6.239775          7.311496
+  50         (EG)--V           6.256234          8.284559
+  51         (T2G)--V          6.259563          8.283683
+  52         (T2G)--V          6.259563          8.283683
+  53         (EG)--V           6.269813          8.280796
+  54         (T2G)--V          6.269813          8.280796
+  55         (A1G)--V         20.165559         50.172857
+ Total kinetic energy from orbitals= 4.019512742259D+01
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  C(13)              0.00000       0.00000       0.00000       0.00000
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom       -1.341794      0.670897      0.670897
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa    -1.3418  -180.056   -64.248   -60.060  1.0000  0.0000  0.0000
+     1 C(13)  Bbb     0.6709    90.028    32.124    30.030  0.0000  1.0000  0.0000
+              Bcc     0.6709    90.028    32.124    30.030  0.0000  0.0000  1.0000
+ 
+
+ ---------------------------------------------------------------------------------
+
+ No NMR shielding tensors so no spin-rotation constants.
+ Leave Link  601 at Fri Mar 29 11:51:18 2019, MaxMem=    33554432 cpu:         0.4
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
+ 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\C1(3)\LOOS\29-Mar-2019\
+ 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\
+ 0,3\C\\Version=ES64L-G09RevD.01\HF=-37.6882982\MP2=-37.7899382\MP3=-37
+ .8052055\PUHF=-37.6882982\PMP2-0=-37.7899382\MP4SDQ=-37.8081312\CCSD=-
+ 37.8093629\CCSD(T)=-37.8120727\RMSD=3.287e-09\PG=OH [O(C1)]\\@
+
+
+ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION.
+ Job cpu time:       0 days  0 hours  0 minutes 28.3 seconds.
+ File lengths (MBytes):  RWF=     90 Int=      0 D2E=      0 Chk=      1 Scr=      1
+ Normal termination of Gaussian 09 at Fri Mar 29 11:51:18 2019.
diff --git a/G09/Small_core/Atoms/v5z/Cl.g09_zmat b/G09/Small_core/Atoms/v5z/Cl.g09_zmat
new file mode 100644
index 0000000..7d2160b
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/Cl.g09_zmat
@@ -0,0 +1,2 @@
+0,2
+Cl
diff --git a/G09/Small_core/Atoms/v5z/Cl.inp b/G09/Small_core/Atoms/v5z/Cl.inp
new file mode 100644
index 0000000..ec3bc0f
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/Cl.inp
@@ -0,0 +1,10 @@
+%mem=100GB
+%nproc=24
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+
+G2
+
+0,2
+Cl
+
+
diff --git a/G09/Small_core/Atoms/v5z/Cl.out b/G09/Small_core/Atoms/v5z/Cl.out
new file mode 100644
index 0000000..38e635c
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/Cl.out
@@ -0,0 +1,2760 @@
+ Entering Gaussian System, Link 0=g09
+ Input=Cl.inp
+ Output=Cl.out
+ Initial command:
+ /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-43529.inp" -scrdir="/mnt/beegfs/tmpdir/42184/"
+ Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID=     43530.
+  
+ Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
+            Gaussian, Inc.  All Rights Reserved.
+  
+ This is part of the Gaussian(R) 09 program.  It is based on
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+  
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+  
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+  
+ The following legend is applicable only to US Government
+ contracts under FAR:
+  
+                    RESTRICTED RIGHTS LEGEND
+  
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+  
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+  
+  
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+  
+
+ Cite this work as:
+ Gaussian 09, Revision D.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
+ G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
+ A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
+ M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
+ Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
+ J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
+ K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
+ K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
+ M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
+ V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
+ O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
+ R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
+ P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
+ O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
+ and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
+ 
+ ******************************************
+ Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
+                29-Mar-2019 
+ ******************************************
+ -------------------------------------------------------------
+ #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+ -------------------------------------------------------------
+ 1/38=1/1;
+ 2/12=2,17=6,18=5,40=1/2;
+ 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
+ 4//1;
+ 5/5=2,38=5/2;
+ 8/5=-1,6=4,9=120000,10=3/1,4;
+ 9/5=7,14=2/13;
+ 6/7=3/1;
+ 99/5=1,9=1/99;
+ Leave Link    1 at Fri Mar 29 11:51:18 2019, MaxMem=           0 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
+ --
+ G2
+ --
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 2
+ Cl
+ 
+ NAtoms=      1 NQM=        1 NQMF=       0 NMMI=      0 NMMIF=      0
+                NMic=       0 NMicF=      0.
+                    Isotopes and Nuclear Properties:
+ (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
+  in nuclear magnetons)
+
+  Atom         1
+ IAtWgt=          35
+ AtmWgt=  34.9688527
+ NucSpn=           3
+ AtZEff=   0.0000000
+ NQMom=   -8.1650000
+ NMagM=    0.8218740
+ AtZNuc=  17.0000000
+ Leave Link  101 at Fri Mar 29 11:51:19 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
+                          Input orientation:                          
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1         17           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Stoichiometry    Cl(2)
+ Framework group  OH[O(Cl)]
+ Deg. of freedom     0
+ Full point group                 OH      NOp  48
+ Largest Abelian subgroup         D2H     NOp   8
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:                         
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1         17           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Leave Link  202 at Fri Mar 29 11:51:19 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
+ Standard basis: CC-pVQZ (5D, 7F)
+ Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
+ Ernie:  15 primitive shells out of 67 were deleted.
+ AO basis set (Overlap normalization):
+ Atom Cl1      Shell     1 S  11     bf    1 -     1          0.000000000000          0.000000000000          0.000000000000
+      0.8349000000D+06  0.2316494015D-04
+      0.1250000000D+06  0.1801097430D-03
+      0.2843000000D+05  0.9475686925D-03
+      0.8033000000D+04  0.4000449234D-02
+      0.2608000000D+04  0.1445919185D-01
+      0.9339000000D+03  0.4564357103D-01
+      0.3600000000D+03  0.1231873972D+00
+      0.1470000000D+03  0.2641281767D+00
+      0.6288000000D+02  0.3822359007D+00
+      0.2760000000D+02  0.2697807531D+00
+      0.1108000000D+02  0.4857489324D-01
+ Atom Cl1      Shell     2 S   8     bf    2 -     2          0.000000000000          0.000000000000          0.000000000000
+      0.2608000000D+04 -0.6970877274D-04
+      0.9339000000D+03 -0.8491693928D-03
+      0.3600000000D+03 -0.6405022531D-02
+      0.1470000000D+03 -0.3556829129D-01
+      0.6288000000D+02 -0.1339729776D+00
+      0.2760000000D+02 -0.2201523421D+00
+      0.1108000000D+02  0.2902637485D+00
+      0.5075000000D+01  0.9074003661D+00
+ Atom Cl1      Shell     3 S   8     bf    3 -     3          0.000000000000          0.000000000000          0.000000000000
+      0.2608000000D+04  0.1262712274D-04
+      0.9339000000D+03 -0.3510567898D-04
+      0.1470000000D+03 -0.1054873071D-02
+      0.6288000000D+02 -0.5335805974D-03
+      0.2760000000D+02 -0.8686986117D-03
+      0.1108000000D+02  0.4280503196D-02
+      0.5075000000D+01 -0.2647564896D+00
+      0.2278000000D+01 -0.7596222548D+00
+ Atom Cl1      Shell     4 S   1     bf    4 -     4          0.000000000000          0.000000000000          0.000000000000
+      0.7775000000D+00  0.1000000000D+01
+ Atom Cl1      Shell     5 S   1     bf    5 -     5          0.000000000000          0.000000000000          0.000000000000
+      0.3527000000D+00  0.1000000000D+01
+ Atom Cl1      Shell     6 S   1     bf    6 -     6          0.000000000000          0.000000000000          0.000000000000
+      0.1431000000D+00  0.1000000000D+01
+ Atom Cl1      Shell     7 P   7     bf    7 -     9          0.000000000000          0.000000000000          0.000000000000
+      0.1703000000D+04  0.4943534997D-03
+      0.4036000000D+03  0.4226245766D-02
+      0.1303000000D+03  0.2236942945D-01
+      0.4905000000D+02  0.8369700941D-01
+      0.2026000000D+02  0.2249360724D+00
+      0.8787000000D+01  0.3965916640D+00
+      0.3919000000D+01  0.4304576270D+00
+ Atom Cl1      Shell     8 P   6     bf   10 -    12          0.000000000000          0.000000000000          0.000000000000
+      0.1303000000D+03 -0.1591934648D-02
+      0.4905000000D+02 -0.9283088037D-02
+      0.2026000000D+02 -0.6682958522D-01
+      0.8787000000D+01 -0.1488036939D+00
+      0.3919000000D+01 -0.3823112747D+00
+      0.1765000000D+01  0.1324719604D+01
+ Atom Cl1      Shell     9 P   1     bf   13 -    15          0.000000000000          0.000000000000          0.000000000000
+      0.7207000000D+00  0.1000000000D+01
+ Atom Cl1      Shell    10 P   1     bf   16 -    18          0.000000000000          0.000000000000          0.000000000000
+      0.2839000000D+00  0.1000000000D+01
+ Atom Cl1      Shell    11 P   1     bf   19 -    21          0.000000000000          0.000000000000          0.000000000000
+      0.1060000000D+00  0.1000000000D+01
+ Atom Cl1      Shell    12 D   1     bf   22 -    26          0.000000000000          0.000000000000          0.000000000000
+      0.2540000000D+00  0.1000000000D+01
+ Atom Cl1      Shell    13 D   1     bf   27 -    31          0.000000000000          0.000000000000          0.000000000000
+      0.6280000000D+00  0.1000000000D+01
+ Atom Cl1      Shell    14 D   1     bf   32 -    36          0.000000000000          0.000000000000          0.000000000000
+      0.1551000000D+01  0.1000000000D+01
+ Atom Cl1      Shell    15 F   1     bf   37 -    43          0.000000000000          0.000000000000          0.000000000000
+      0.4230000000D+00  0.1000000000D+01
+ Atom Cl1      Shell    16 F   1     bf   44 -    50          0.000000000000          0.000000000000          0.000000000000
+      0.1089000000D+01  0.1000000000D+01
+ Atom Cl1      Shell    17 G   1     bf   51 -    59          0.000000000000          0.000000000000          0.000000000000
+      0.8270000000D+00  0.1000000000D+01
+ There are    21 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B1G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B2G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B3G symmetry.
+ There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    11 symmetry adapted cartesian basis functions of B1U symmetry.
+ There are    11 symmetry adapted cartesian basis functions of B2U symmetry.
+ There are    11 symmetry adapted cartesian basis functions of B3U symmetry.
+ There are    15 symmetry adapted basis functions of AG  symmetry.
+ There are     5 symmetry adapted basis functions of B1G symmetry.
+ There are     5 symmetry adapted basis functions of B2G symmetry.
+ There are     5 symmetry adapted basis functions of B3G symmetry.
+ There are     2 symmetry adapted basis functions of AU  symmetry.
+ There are     9 symmetry adapted basis functions of B1U symmetry.
+ There are     9 symmetry adapted basis functions of B2U symmetry.
+ There are     9 symmetry adapted basis functions of B3U symmetry.
+    59 basis functions,   131 primitive gaussians,    74 cartesian basis functions
+     9 alpha electrons        8 beta electrons
+       nuclear repulsion energy         0.0000000000 Hartrees.
+ IExCor=    0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
+ ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
+ IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
+ NAtoms=    1 NActive=    1 NUniq=    1 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ Leave Link  301 at Fri Mar 29 11:51:19 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
+ NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
+         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
+ One-electron integrals computed using PRISM.
+ NBasis=    59 RedAO= T EigKep=  2.19D-02  NBF=    15     5     5     5     2     9     9     9
+ NBsUse=    59 1.00D-06 EigRej= -1.00D+00 NBFU=    15     5     5     5     2     9     9     9
+ Leave Link  302 at Fri Mar 29 11:51:20 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
+ DipDrv:  MaxL=1.
+ Leave Link  303 at Fri Mar 29 11:51:22 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
+ ExpMin= 1.06D-01 ExpMax= 8.35D+05 ExpMxC= 2.61D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       4 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Harris En= -458.977077497548    
+ JPrj=0 DoOrth=F DoCkMO=F.
+ Initial guess orbital symmetries:
+       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
+                 (T1U)
+       Virtual   (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
+                 (T2G) (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A)
+                 (?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G) (A1G)
+                 (EG) (EG) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G)
+                 (EG) (EG) (T2G) (T2G) (T2G) (A2U) (?A) (?A) (?A)
+                 (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G)
+ Leave Link  401 at Fri Mar 29 11:51:23 2019, MaxMem=    33554432 cpu:         0.3
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
+ Restricted open shell SCF:
+ Using DIIS extrapolation, IDIIS=  1040.
+ Integral symmetry usage will be decided dynamically.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=6165383.
+ IVT=       36771 IEndB=       36771 NGot=    33554432 MDV=    33102763
+ LenX=    33102763 LenY=    33096846
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1770 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+
+ Cycle   1  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-04
+ Density has only Abelian symmetry.
+ E= -459.460400845826    
+ DIIS: error= 1.04D-01 at cycle   1 NSaved=   1.
+ NSaved= 1 IEnMin= 1 EnMin= -459.460400845826     IErMin= 1 ErrMin= 1.04D-01
+ ErrMax= 1.04D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 1.74D-01
+ IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
+ Coeff-Com:  0.100D+01
+ Coeff-En:   0.100D+01
+ Coeff:      0.100D+01
+ Gap=     0.543 Goal=   None    Shift=    0.000
+ GapD=    0.543 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
+ Damping current iteration by 5.00D-01
+ RMSDP=2.16D-03 MaxDP=6.21D-02              OVMax= 7.02D-02
+
+ Cycle   2  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -459.471390055863     Delta-E=       -0.010989210037 Rises=F Damp=T
+ DIIS: error= 5.00D-02 at cycle   2 NSaved=   2.
+ NSaved= 2 IEnMin= 2 EnMin= -459.471390055863     IErMin= 2 ErrMin= 5.00D-02
+ ErrMax= 5.00D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.08D-02 BMatP= 1.74D-01
+ IDIUse=3 WtCom= 5.00D-01 WtEn= 5.00D-01
+ Coeff-Com: -0.900D+00 0.190D+01
+ Coeff-En:   0.000D+00 0.100D+01
+ Coeff:     -0.450D+00 0.145D+01
+ Gap=     0.522 Goal=   None    Shift=    0.000
+ RMSDP=9.70D-04 MaxDP=2.49D-02 DE=-1.10D-02 OVMax= 4.85D-02
+
+ Cycle   3  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -459.482508306961     Delta-E=       -0.011118251098 Rises=F Damp=F
+ DIIS: error= 7.08D-03 at cycle   3 NSaved=   3.
+ NSaved= 3 IEnMin= 3 EnMin= -459.482508306961     IErMin= 3 ErrMin= 7.08D-03
+ ErrMax= 7.08D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-04 BMatP= 4.08D-02
+ IDIUse=3 WtCom= 9.29D-01 WtEn= 7.08D-02
+ Coeff-Com: -0.259D+00 0.524D+00 0.735D+00
+ Coeff-En:   0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.240D+00 0.487D+00 0.754D+00
+ Gap=     0.530 Goal=   None    Shift=    0.000
+ RMSDP=6.24D-04 MaxDP=3.04D-02 DE=-1.11D-02 OVMax= 2.51D-02
+
+ Cycle   4  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -459.483191912352     Delta-E=       -0.000683605390 Rises=F Damp=F
+ DIIS: error= 1.46D-03 at cycle   4 NSaved=   4.
+ NSaved= 4 IEnMin= 4 EnMin= -459.483191912352     IErMin= 4 ErrMin= 1.46D-03
+ ErrMax= 1.46D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.03D-05 BMatP= 5.03D-04
+ IDIUse=3 WtCom= 9.85D-01 WtEn= 1.46D-02
+ Coeff-Com: -0.158D-01 0.288D-01-0.217D+00 0.120D+01
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.156D-01 0.283D-01-0.214D+00 0.120D+01
+ Gap=     0.530 Goal=   None    Shift=    0.000
+ RMSDP=1.66D-04 MaxDP=6.85D-03 DE=-6.84D-04 OVMax= 7.32D-03
+
+ Cycle   5  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -459.483236307513     Delta-E=       -0.000044395161 Rises=F Damp=F
+ DIIS: error= 2.76D-04 at cycle   5 NSaved=   5.
+ NSaved= 5 IEnMin= 5 EnMin= -459.483236307513     IErMin= 5 ErrMin= 2.76D-04
+ ErrMax= 2.76D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-07 BMatP= 3.03D-05
+ IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03
+ Coeff-Com: -0.126D-01 0.255D-01 0.333D-01-0.178D+00 0.113D+01
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.126D-01 0.255D-01 0.332D-01-0.178D+00 0.113D+01
+ Gap=     0.530 Goal=   None    Shift=    0.000
+ RMSDP=1.12D-05 MaxDP=4.97D-04 DE=-4.44D-05 OVMax= 5.97D-04
+
+ Cycle   6  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -459.483237005418     Delta-E=       -0.000000697905 Rises=F Damp=F
+ DIIS: error= 9.53D-05 at cycle   6 NSaved=   6.
+ NSaved= 6 IEnMin= 6 EnMin= -459.483237005418     IErMin= 6 ErrMin= 9.53D-05
+ ErrMax= 9.53D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-07 BMatP= 8.63D-07
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.523D-04 0.427D-03-0.472D-02-0.458D-01 0.268D-01 0.102D+01
+ Coeff:     -0.523D-04 0.427D-03-0.472D-02-0.458D-01 0.268D-01 0.102D+01
+ Gap=     0.530 Goal=   None    Shift=    0.000
+ RMSDP=1.18D-05 MaxDP=5.32D-04 DE=-6.98D-07 OVMax= 5.17D-04
+
+ Cycle   7  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -459.483237179702     Delta-E=       -0.000000174285 Rises=F Damp=F
+ DIIS: error= 3.92D-06 at cycle   7 NSaved=   7.
+ NSaved= 7 IEnMin= 7 EnMin= -459.483237179702     IErMin= 7 ErrMin= 3.92D-06
+ ErrMax= 3.92D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.59D-10 BMatP= 1.08D-07
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.816D-04 0.122D-03 0.192D-03 0.727D-02-0.232D-01-0.101D+00
+ Coeff-Com:  0.112D+01
+ Coeff:     -0.816D-04 0.122D-03 0.192D-03 0.727D-02-0.232D-01-0.101D+00
+ Coeff:      0.112D+01
+ Gap=     0.530 Goal=   None    Shift=    0.000
+ RMSDP=4.79D-07 MaxDP=9.24D-06 DE=-1.74D-07 OVMax= 1.11D-05
+
+ Cycle   8  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -459.483237180091     Delta-E=       -0.000000000388 Rises=F Damp=F
+ DIIS: error= 6.08D-07 at cycle   8 NSaved=   8.
+ NSaved= 8 IEnMin= 8 EnMin= -459.483237180091     IErMin= 8 ErrMin= 6.08D-07
+ ErrMax= 6.08D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.52D-12 BMatP= 3.59D-10
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.154D-05 0.496D-05-0.223D-04-0.322D-03 0.251D-02-0.159D-02
+ Coeff-Com: -0.164D+00 0.116D+01
+ Coeff:     -0.154D-05 0.496D-05-0.223D-04-0.322D-03 0.251D-02-0.159D-02
+ Coeff:     -0.164D+00 0.116D+01
+ Gap=     0.530 Goal=   None    Shift=    0.000
+ RMSDP=9.40D-08 MaxDP=3.16D-06 DE=-3.88D-10 OVMax= 3.37D-06
+
+ Cycle   9  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -459.483237180102     Delta-E=       -0.000000000011 Rises=F Damp=F
+ DIIS: error= 2.41D-08 at cycle   9 NSaved=   9.
+ NSaved= 9 IEnMin= 9 EnMin= -459.483237180102     IErMin= 9 ErrMin= 2.41D-08
+ ErrMax= 2.41D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.45D-15 BMatP= 6.52D-12
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.466D-06-0.101D-05 0.106D-05 0.110D-04-0.238D-03 0.561D-03
+ Coeff-Com:  0.160D-01-0.153D+00 0.114D+01
+ Coeff:      0.466D-06-0.101D-05 0.106D-05 0.110D-04-0.238D-03 0.561D-03
+ Coeff:      0.160D-01-0.153D+00 0.114D+01
+ Gap=     0.530 Goal=   None    Shift=    0.000
+ RMSDP=4.48D-09 MaxDP=1.53D-07 DE=-1.11D-11 OVMax= 1.12D-07
+
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ SCF Done:  E(ROHF) =  -459.483237180     A.U. after    9 cycles
+            NFock=  9  Conv=0.45D-08     -V/T= 2.0000
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
+ <L.S>= 0.000000000000E+00
+ KE= 4.594840398078D+02 PE=-1.094354309623D+03 EE= 1.753870326347D+02
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.7500,   after     0.7500
+ Leave Link  502 at Fri Mar 29 11:51:28 2019, MaxMem=    33554432 cpu:         1.9
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
+ Windowed orbitals will be sorted by symmetry type.
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ GenMOA:  NOpAll= 48 NOp2=8 NOpUse=  8 JSym2X=1
+ FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
+ IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
+ ExpMin= 1.06D-01 ExpMax= 8.35D+05 ExpMxC= 2.61D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV=-2 UseB2=F ITyADJ=14
+ ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ Largest valence mixing into a core orbital is  6.02D-06
+ Largest core mixing into a valence orbital is  2.20D-06
+ Largest valence mixing into a core orbital is  6.23D-06
+ Largest core mixing into a valence orbital is  2.36D-06
+ Range of M.O.s used for correlation:     2    59
+ NBasis=    59 NAE=     9 NBE=     8 NFC=     1 NFV=     0
+ NROrb=     58 NOA=     8 NOB=     7 NVA=    50 NVB=    51
+ Singles contribution to E2=   -0.3720592714D-02
+ Leave Link  801 at Fri Mar 29 11:51:30 2019, MaxMem=    33554432 cpu:         1.5
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
+ Open-shell transformation, MDV=    33554432 ITran=4 ISComp=2.
+ Semi-Direct transformation.
+ ModeAB=           2 MOrb=             8 LenV=      33191102
+ LASXX=        88944 LTotXX=       88944 LenRXX=       88944
+ LTotAB=       96814 MaxLAS=     1287600 LenRXY=     1287600
+ NonZer=     1405920 LenScr=     2621440 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      3997984
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=1 Pass  1:  I=   1 to   8.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ ModeAB=           2 MOrb=             7 LenV=      33191102
+ LASXX=        78917 LTotXX=       78917 LenRXX=     1126650
+ LTotAB=       63393 MaxLAS=     1126650 LenRXY=       63393
+ NonZer=     1230180 LenScr=     2359296 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      3549339
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=2 Pass  1:  I=   1 to   7.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ Spin components of T(2) and E(2):
+     alpha-alpha T2 =       0.1007398410D-01 E2=     -0.3559546834D-01
+     alpha-beta  T2 =       0.4725566173D-01 E2=     -0.1823559632D+00
+     beta-beta   T2 =       0.5138493701D-02 E2=     -0.2176073143D-01
+ ANorm=    0.1031766352D+01
+ E2 =    -0.2434327557D+00 EUMP2 =    -0.45972666993579D+03
+ (S**2,0)=  0.75000D+00           (S**2,1)=  0.75000D+00
+ E(PUHF)=      -0.45948323718D+03        E(PMP2)=      -0.45972666994D+03
+ Leave Link  804 at Fri Mar 29 11:51:39 2019, MaxMem=    33554432 cpu:         6.6
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
+ CIDS:  MDV=    33554432.
+ Frozen-core window:  NFC=   1 NFV=   0.
+ IFCWin=0 IBDFC=1 NFBD=     0     0 NFCmp=     0     0 NFFFC=     0     0
+ Using original routines for 1st iteration, S=T.
+ Using DD4UQ or CC4UQ for 2nd and later iterations.
+ Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=6087891.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1770 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ CCSD(T)
+ =======
+ Iterations=  50 Convergence= 0.100D-06
+ Iteration Nr.   1
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       162
+ NAB=    56 NAA=    28 NBB=    21.
+ DD1Dir will call FoFMem   1 times, MxPair=       162
+ NAB=    56 NAA=    28 NBB=    21.
+ MP4(R+Q)=  0.24127507D-01
+ Maximum subspace dimension=  5
+ Norm of the A-vectors is  3.7300269D-02 conv= 1.00D-05.
+ RLE energy=       -0.2383851922
+ E3=       -0.19012218D-01        EROMP3=      -0.45974568215D+03
+ E4(SDQ)=  -0.85117555D-04        ROMP4(SDQ)=  -0.45974576727D+03
+ VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
+ DE(Corr)= -0.23827570     E(Corr)=     -459.72151288    
+ NORM(A)=   0.10298447D+01
+ Iteration Nr.   2
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       162
+ NAB=    56 NAA=    28 NBB=    21.
+ Norm of the A-vectors is  1.7979036D-01 conv= 1.00D-05.
+ RLE energy=       -0.2426731355
+ DE(Corr)= -0.25689436     E(CORR)=     -459.74013154     Delta=-1.86D-02
+ NORM(A)=   0.10313424D+01
+ Iteration Nr.   3
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       162
+ NAB=    56 NAA=    28 NBB=    21.
+ Norm of the A-vectors is  1.4699875D-01 conv= 1.00D-05.
+ RLE energy=       -0.2605639289
+ DE(Corr)= -0.25782042     E(CORR)=     -459.74105760     Delta=-9.26D-04
+ NORM(A)=   0.10385648D+01
+ Iteration Nr.   4
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       162
+ NAB=    56 NAA=    28 NBB=    21.
+ Norm of the A-vectors is  1.6982427D-02 conv= 1.00D-05.
+ RLE energy=       -0.2612303978
+ DE(Corr)= -0.26160314     E(CORR)=     -459.74484032     Delta=-3.78D-03
+ NORM(A)=   0.10390540D+01
+ Iteration Nr.   5
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       162
+ NAB=    56 NAA=    28 NBB=    21.
+ Norm of the A-vectors is  6.6895760D-03 conv= 1.00D-05.
+ RLE energy=       -0.2620170995
+ DE(Corr)= -0.26187520     E(CORR)=     -459.74511238     Delta=-2.72D-04
+ NORM(A)=   0.10394403D+01
+ Iteration Nr.   6
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       162
+ NAB=    56 NAA=    28 NBB=    21.
+ Norm of the A-vectors is  5.7506072D-04 conv= 1.00D-05.
+ RLE energy=       -0.2620533064
+ DE(Corr)= -0.26204608     E(CORR)=     -459.74528326     Delta=-1.71D-04
+ NORM(A)=   0.10394587D+01
+ Iteration Nr.   7
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       162
+ NAB=    56 NAA=    28 NBB=    21.
+ Norm of the A-vectors is  1.3736966D-04 conv= 1.00D-05.
+ RLE energy=       -0.2620559262
+ DE(Corr)= -0.26205529     E(CORR)=     -459.74529247     Delta=-9.21D-06
+ NORM(A)=   0.10394598D+01
+ Iteration Nr.   8
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       162
+ NAB=    56 NAA=    28 NBB=    21.
+ Norm of the A-vectors is  4.0809924D-05 conv= 1.00D-05.
+ RLE energy=       -0.2620553861
+ DE(Corr)= -0.26205544     E(CORR)=     -459.74529262     Delta=-1.53D-07
+ NORM(A)=   0.10394598D+01
+ Iteration Nr.   9
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       162
+ NAB=    56 NAA=    28 NBB=    21.
+ Norm of the A-vectors is  1.0665604D-05 conv= 1.00D-05.
+ RLE energy=       -0.2620555372
+ DE(Corr)= -0.26205555     E(CORR)=     -459.74529273     Delta=-1.03D-07
+ NORM(A)=   0.10394599D+01
+ Iteration Nr.  10
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       162
+ NAB=    56 NAA=    28 NBB=    21.
+ Norm of the A-vectors is  2.5462062D-06 conv= 1.00D-05.
+ RLE energy=       -0.2620555475
+ DE(Corr)= -0.26205554     E(CORR)=     -459.74529272     Delta= 7.86D-09
+ NORM(A)=   0.10394599D+01
+ CI/CC converged in   10 iterations to DelEn= 7.86D-09 Conv= 1.00D-07 ErrA1= 2.55D-06 Conv= 1.00D-05
+ Largest amplitude= 4.81D-02
+ Time for triples=      297.17 seconds.
+ T4(CCSD)= -0.83255348D-02
+ T5(CCSD)= -0.11667968D-04
+ CCSD(T)= -0.45975362992D+03
+ Discarding MO integrals.
+ Leave Link  913 at Fri Mar 29 13:23:19 2019, MaxMem=    33554432 cpu:       306.9
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
+ Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
+
+ **********************************************************************
+
+            Population analysis using the SCF density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
+                 (?A)
+       Virtual   (?A) (?A) (?A) (?B) (?B) (?C) (?C) (?B) (?C) (?A)
+                 (?B) (?A) (?A) (?C) (?C) (A2U) (?A) (?B) (?C)
+                 (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?C) (?C) (?C)
+                 (?B) (?C) (?C) (?B) (?C) (?B) (?C) (?C) (?B) (?C)
+                 (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (T1U) (T1U)
+                 (T1U) (A1G)
+ Unable to determine electronic state:  an orbital has unidentified symmetry.
+ Alpha  occ. eigenvalues -- -104.88921 -10.61237  -8.09699  -8.07347  -8.07347
+ Alpha  occ. eigenvalues --   -1.13146  -0.56929  -0.50647  -0.50647
+ Alpha virt. eigenvalues --    0.32063   0.34326   0.34326   0.39013   0.45763
+ Alpha virt. eigenvalues --    0.47052   0.47052   0.50219   0.50219   1.48696
+ Alpha virt. eigenvalues --    1.49375   1.50006   1.50006   1.50035   1.50035
+ Alpha virt. eigenvalues --    1.51722   1.51722   1.53853   1.53853   1.54365
+ Alpha virt. eigenvalues --    1.54365   1.59050   1.63578   1.63578   2.36550
+ Alpha virt. eigenvalues --    3.85766   3.86197   3.86197   3.87466   3.87466
+ Alpha virt. eigenvalues --    3.89524   3.89524   3.92325   3.92325   4.06257
+ Alpha virt. eigenvalues --    4.07420   4.07420   4.11003   4.11003   4.21392
+ Alpha virt. eigenvalues --    4.22090   4.22090   4.24184   4.24184   4.27623
+ Alpha virt. eigenvalues --    4.27623   5.91279   5.96156   5.96156  21.89445
+     Molecular Orbital Coefficients:
+                           1         2         3         4         5
+                       (A1G)--O  (A1G)--O  (T1U)--O  (T1U)--O  (T1U)--O
+     Eigenvalues --  -104.88921 -10.61237  -8.09699  -8.07347  -8.07347
+   1 1   Cl 1S          1.00024   0.28122   0.00000   0.00000   0.00000
+   2        2S         -0.00494  -0.45155   0.00000   0.00000   0.00000
+   3        3S         -0.00288   0.58142   0.00000   0.00000   0.00000
+   4        4S         -0.00085  -0.04264   0.00000   0.00000   0.00000
+   5        5S          0.00043   0.00681   0.00000   0.00000   0.00000
+   6        6S         -0.00012  -0.00186   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.00000   0.96237   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.96237   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.96128
+  10        8PX         0.00000   0.00000   0.10942   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.10942   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.11233
+  13        9PX         0.00000   0.00000   0.01032   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.01032   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.01008
+  16       10PX         0.00000   0.00000   0.00021   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00021   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00091
+  19       11PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00001
+  22       12D 0        0.00000  -0.00021   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00089   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00001  -0.00131   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000  -0.00028
+  38       15F+1        0.00000   0.00000  -0.00023   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000  -0.00023   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00054
+  45       16F+1        0.00000   0.00000   0.00043   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00043   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                           6         7         8         9        10
+                       (A1G)--O      O         O         O         V
+     Eigenvalues --    -1.13146  -0.56929  -0.50647  -0.50647   0.32063
+   1 1   Cl 1S          0.08492   0.00000   0.00000   0.00000   0.00000
+   2        2S         -0.15707   0.00000   0.00000   0.00000   0.00000
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+  55       17G-2        0.00000   0.00000  -0.03649   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          51        52        53        54        55
+                           V         V     (A2U)--V      V         V
+     Eigenvalues --     4.22090   4.24184   4.24184   4.27623   4.27623
+   1 1   Cl 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.00000   0.00000   0.00000
+   7        7PX         0.00298   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX        -0.00756   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX        -0.00399   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.00631   0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  19       11PX        -0.00102   0.00000   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       15F+1       -0.69732   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000  -0.69670   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000  -0.69670   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000  -0.69573   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000  -0.69573
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        1.26460   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   1.26458   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   1.26458   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   1.26449   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   1.26449
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          56        57        58        59
+                       (T1U)--V  (T1U)--V  (T1U)--V  (A1G)--V
+     Eigenvalues --     5.91279   5.96156   5.96156  21.89445
+   1 1   Cl 1S          0.00000   0.00000   0.00000   0.69938
+   2        2S          0.00000   0.00000   0.00000   4.14435
+   3        3S          0.00000   0.00000   0.00000   6.35627
+   4        4S          0.00000   0.00000   0.00000   4.71087
+   5        5S          0.00000   0.00000   0.00000  -3.16975
+   6        6S          0.00000   0.00000   0.00000   0.90801
+   7        7PX         0.00000   0.00000  -0.07343   0.00000
+   8        7PY         0.00000  -0.07343   0.00000   0.00000
+   9        7PZ        -0.07087   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000  -2.29149   0.00000
+  11        8PY         0.00000  -2.29149   0.00000   0.00000
+  12        8PZ        -2.29118   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000   2.96130   0.00000
+  14        9PY         0.00000   2.96130   0.00000   0.00000
+  15        9PZ         2.95756   0.00000   0.00000   0.00000
+  16       10PX         0.00000   0.00000  -1.54976   0.00000
+  17       10PY         0.00000  -1.54976   0.00000   0.00000
+  18       10PZ        -1.54905   0.00000   0.00000   0.00000
+  19       11PX         0.00000   0.00000   0.46166   0.00000
+  20       11PY         0.00000   0.46166   0.00000   0.00000
+  21       11PZ         0.46215   0.00000   0.00000   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00055
+  23       12D+1        0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000  -0.00073
+  28       13D+1        0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00019
+  33       14D+1        0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00240   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00194   0.00000
+  39       15F-1        0.00000   0.00194   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000
+  44       16F 0       -0.00595   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000  -0.00482   0.00000
+  46       16F-1        0.00000  -0.00482   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000
+     Alpha Density Matrix:
+                           1         2         3         4         5
+   1 1   Cl 1S          1.08677
+   2        2S         -0.14527   0.22859
+   3        3S          0.19967  -0.33473   0.54941
+   4        4S          0.01006  -0.02310   0.09919   0.07454
+   5        5S          0.05976  -0.10928   0.31480   0.18205   0.45721
+   6        6S          0.02353  -0.04386   0.12976   0.07683   0.19241
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  19       11PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  22       12D 0       -0.00055   0.00100  -0.00278  -0.00155  -0.00391
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00033  -0.00055   0.00094   0.00021   0.00063
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0       -0.00047   0.00079  -0.00135  -0.00029  -0.00088
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000  -0.00001   0.00000  -0.00001
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                           6         7         8         9        10
+   6        6S          0.08100
+   7        7PX         0.00000   0.99147
+   8        7PY         0.00000   0.00000   0.99147
+   9        7PZ         0.00000   0.00000   0.00000   0.99341
+  10        8PX         0.00000   0.09771   0.00000   0.00000   0.01286
+  11        8PY         0.00000   0.00000   0.09771   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.10103   0.00000
+  13        9PX         0.00000  -0.08783   0.00000   0.00000   0.01250
+  14        9PY         0.00000   0.00000  -0.08783   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000  -0.09502   0.00000
+  16       10PX         0.00000  -0.12834   0.00000   0.00000   0.01497
+  17       10PY         0.00000   0.00000  -0.12834   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000  -0.13690   0.00000
+  19       11PX         0.00000  -0.06016   0.00000   0.00000   0.00700
+  20       11PY         0.00000   0.00000  -0.06016   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000  -0.05110   0.00000
+  22       12D 0       -0.00164   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00026   0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0       -0.00036   0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000  -0.00412   0.00000
+  38       15F+1        0.00000  -0.00166   0.00000   0.00000   0.00014
+  39       15F-1        0.00000   0.00000  -0.00166   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000  -0.00112   0.00000
+  45       16F+1        0.00000  -0.00014   0.00000   0.00000   0.00011
+  46       16F-1        0.00000   0.00000  -0.00014   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          11        12        13        14        15
+  11        8PY         0.01286
+  12        8PZ         0.00000   0.01331
+  13        9PX         0.00000   0.00000   0.14643
+  14        9PY         0.01250   0.00000   0.00000   0.14643
+  15        9PZ         0.00000   0.01162   0.00000   0.00000   0.15820
+  16       10PX         0.00000   0.00000   0.19240   0.00000   0.00000
+  17       10PY         0.01497   0.00000   0.00000   0.19240   0.00000
+  18       10PZ         0.00000   0.01390   0.00000   0.00000   0.20802
+  19       11PX         0.00000   0.00000   0.09005   0.00000   0.00000
+  20       11PY         0.00700   0.00000   0.00000   0.09005   0.00000
+  21       11PZ         0.00000   0.00512   0.00000   0.00000   0.07717
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00036   0.00000   0.00000   0.00582
+  38       15F+1        0.00000   0.00000   0.00215   0.00000   0.00000
+  39       15F-1        0.00014   0.00000   0.00000   0.00215   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00022   0.00000   0.00000   0.00247
+  45       16F+1        0.00000   0.00000   0.00083   0.00000   0.00000
+  46       16F-1        0.00011   0.00000   0.00000   0.00083   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
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+   5        5S          0.05976  -0.10928   0.31480   0.18205   0.45721
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+                           6         7         8         9        10
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+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          26        27        28        29        30
+  26       12D-2        0.00000
+  27       13D 0        0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          31        32        33        34        35
+  31       13D-2        0.00000
+  32       14D 0        0.00000   0.00001
+  33       14D+1        0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          36        37        38        39        40
+  36       14D-2        0.00000
+  37       15F 0        0.00000   0.00021
+  38       15F+1        0.00000   0.00000   0.00006
+  39       15F-1        0.00000   0.00000   0.00000   0.00006
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00006   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00001   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00001   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          41        42        43        44        45
+  41       15F-2        0.00000
+  42       15F+3        0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00004
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00001
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          46        47        48        49        50
+  46       16F-1        0.00001
+  47       16F+2        0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          51        52        53        54        55
+  51       17G 0        0.00000
+  52       17G+1        0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          56        57        58        59
+  56       17G+3        0.00000
+  57       17G-3        0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000
+     Gross orbital populations:
+                         Total     Alpha     Beta      Spin
+   1 1   Cl 1S          1.99902   0.99951   0.99951   0.00000
+   2        2S          0.89474   0.44737   0.44737   0.00000
+   3        3S          1.03549   0.51774   0.51774   0.00000
+   4        4S          0.39405   0.19702   0.19702   0.00000
+   5        5S          1.17886   0.58943   0.58943   0.00000
+   6        6S          0.49779   0.24889   0.24889   0.00000
+   7        7PX         1.94841   0.97421   0.97421   0.00000
+   8        7PY         1.94841   0.97421   0.97421   0.00000
+   9        7PZ         1.92892   0.97425   0.95467   0.01957
+  10        8PX         0.11225   0.05613   0.05613   0.00000
+  11        8PY         0.11225   0.05613   0.05613   0.00000
+  12        8PZ         0.09720   0.05592   0.04128   0.01464
+  13        9PX         0.62407   0.31203   0.31203   0.00000
+  14        9PY         0.62407   0.31203   0.31203   0.00000
+  15        9PZ         0.33216   0.32827   0.00390   0.32437
+  16       10PX         0.96356   0.48178   0.48178   0.00000
+  17       10PY         0.96356   0.48178   0.48178   0.00000
+  18       10PZ         0.50061   0.50046   0.00015   0.50031
+  19       11PX         0.35161   0.17580   0.17580   0.00000
+  20       11PY         0.35161   0.17580   0.17580   0.00000
+  21       11PZ         0.14075   0.14075   0.00000   0.14074
+  22       12D 0        0.00006   0.00003   0.00003   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000
+  27       13D 0       -0.00001   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00001   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00027   0.00027   0.00000   0.00027
+  38       15F+1        0.00008   0.00004   0.00004   0.00000
+  39       15F-1        0.00008   0.00004   0.00004   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00009   0.00009   0.00000   0.00009
+  45       16F+1        0.00002   0.00001   0.00001   0.00000
+  46       16F-1        0.00002   0.00001   0.00001   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000
+          Condensed to atoms (all electrons):
+               1
+     1  Cl  17.000000
+          Atomic-Atomic Spin Densities.
+               1
+     1  Cl   1.000000
+ Mulliken charges and spin densities:
+               1          2
+     1  Cl   0.000000   1.000000
+ Sum of Mulliken charges =   0.00000   1.00000
+ Mulliken charges and spin densities with hydrogens summed into heavy atoms:
+               1          2
+     1  Cl   0.000000   1.000000
+ Electronic spatial extent (au):  <R**2>=             27.6125
+ Charge=              0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=            -13.1136   YY=            -13.1136   ZZ=            -10.9125
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=             -0.7337   YY=             -0.7337   ZZ=              1.4674
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
+  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
+  YYZ=              0.0000  XYZ=              0.0000
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=            -15.2814 YYYY=            -15.2814 ZZZZ=            -10.7905 XXXY=              0.0000
+ XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
+ ZZZY=              0.0000 XXYY=             -5.0938 XXZZ=             -4.3447 YYZZ=             -4.3447
+ XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
+ N-N= 0.000000000000D+00 E-N=-1.094354309959D+03  KE= 4.594840398078D+02
+ Symmetry AG   KE= 3.240831699008D+02
+ Symmetry B1G  KE=-3.721787189718D-54
+ Symmetry B2G  KE= 4.268133790063D-37
+ Symmetry B3G  KE= 4.268133790063D-37
+ Symmetry AU   KE= 2.351609246043D-36
+ Symmetry B1U  KE= 4.359471884018D+01
+ Symmetry B2U  KE= 4.590307553340D+01
+ Symmetry B3U  KE= 4.590307553340D+01
+ Orbital energies and kinetic energies (alpha):
+                                 1                 2
+   1         (A1G)--O       -104.889207        137.137078
+   2         (A1G)--O        -10.612369         21.798522
+   3         (T1U)--O         -8.096992         20.669883
+   4         (T1U)--O         -8.073467         20.669883
+   5         (T1U)--O         -8.073467         20.601906
+   6         (A1G)--O         -1.131458          3.105986
+   7         O                -0.569285          2.281655
+   8         O                -0.506474          2.281655
+   9         O                -0.506474          2.390906
+  10         V                 0.320633          0.903684
+  11         V                 0.343260          0.978533
+  12         V                 0.343260          0.978533
+  13         V                 0.390128          1.355276
+  14         V                 0.457629          1.067509
+  15         V                 0.470520          1.063159
+  16         V                 0.470520          1.063159
+  17         V                 0.502188          1.061359
+  18         V                 0.502188          1.061359
+  19         V                 1.486957          1.859863
+  20         V                 1.493750          2.889339
+  21         V                 1.500056          1.838745
+  22         V                 1.500056          1.838745
+  23         V                 1.500354          2.891325
+  24         V                 1.500354          2.891325
+  25         (A2U)--V          1.517222          1.822276
+  26         V                 1.517222          1.822276
+  27         V                 1.538526          2.893047
+  28         V                 1.538526          2.893047
+  29         V                 1.543649          1.821661
+  30         V                 1.543649          1.821661
+  31         V                 1.590500          4.315930
+  32         V                 1.635785          4.356738
+  33         V                 1.635785          4.356738
+  34         V                 2.365501          8.322162
+  35         V                 3.857662          4.560519
+  36         V                 3.861967          4.557907
+  37         V                 3.861967          4.557907
+  38         V                 3.874662          4.552405
+  39         V                 3.874662          4.552405
+  40         V                 3.895245          4.548500
+  41         V                 3.895245          4.548500
+  42         V                 3.923250          4.548500
+  43         V                 3.923250          4.548500
+  44         V                 4.062566          6.986141
+  45         V                 4.074204          6.988579
+  46         V                 4.074204          6.988579
+  47         V                 4.110032          6.994159
+  48         V                 4.110032          6.994159
+  49         V                 4.213923          5.786948
+  50         V                 4.220904          5.786805
+  51         V                 4.220904          5.786805
+  52         V                 4.241836          5.786861
+  53         (A2U)--V          4.241836          5.786861
+  54         V                 4.276234          5.787476
+  55         V                 4.276234          5.787476
+  56         (T1U)--V          5.912790         13.412724
+  57         (T1U)--V          5.961562         13.359604
+  58         (T1U)--V          5.961562         13.359604
+  59         (A1G)--V         21.894446         36.654937
+ Total kinetic energy from orbitals= 4.618749461915D+02
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  Cl(35)             0.00000       0.00000       0.00000       0.00000
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom       -2.790131     -2.790131      5.580262
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa    -2.7901  -146.029   -52.107   -48.710  1.0000  0.0000  0.0000
+     1 Cl(35) Bbb    -2.7901  -146.029   -52.107   -48.710  0.0000  1.0000  0.0000
+              Bcc     5.5803   292.058   104.213    97.420  0.0000  0.0000  1.0000
+ 
+
+ ---------------------------------------------------------------------------------
+
+ No NMR shielding tensors so no spin-rotation constants.
+ Leave Link  601 at Fri Mar 29 13:23:19 2019, MaxMem=    33554432 cpu:         0.3
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
+ 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Cl1(2)\LOOS\29-Mar-2019
+ \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\
+ \0,2\Cl\\Version=ES64L-G09RevD.01\HF=-459.4832372\MP2=-459.7266699\MP3
+ =-459.7456822\PUHF=-459.4832372\PMP2-0=-459.7266699\MP4SDQ=-459.745767
+ 3\CCSD=-459.7452927\CCSD(T)=-459.7536299\RMSD=4.477e-09\PG=OH [O(Cl1)]
+ \\@
+
+
+ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE
+ ABOUT THINGS THAT MATTER
+
+                                       -- MAX BEERBOHM
+ Job cpu time:       0 days  0 hours  5 minutes 18.1 seconds.
+ File lengths (MBytes):  RWF=     80 Int=      0 D2E=      0 Chk=      2 Scr=      1
+ Normal termination of Gaussian 09 at Fri Mar 29 13:23:20 2019.
diff --git a/G09/Small_core/Atoms/v5z/F.g09_zmat b/G09/Small_core/Atoms/v5z/F.g09_zmat
new file mode 100644
index 0000000..d50f310
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/F.g09_zmat
@@ -0,0 +1,2 @@
+0,2
+F
diff --git a/G09/Small_core/Atoms/v5z/F.inp b/G09/Small_core/Atoms/v5z/F.inp
new file mode 100644
index 0000000..36b4fff
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/F.inp
@@ -0,0 +1,10 @@
+%mem=100GB
+%nproc=24
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+
+G2
+
+0,2
+F
+
+
diff --git a/G09/Small_core/Atoms/v5z/F.out b/G09/Small_core/Atoms/v5z/F.out
new file mode 100644
index 0000000..b3de5c9
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/F.out
@@ -0,0 +1,2481 @@
+ Entering Gaussian System, Link 0=g09
+ Input=F.inp
+ Output=F.out
+ Initial command:
+ /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44042.inp" -scrdir="/mnt/beegfs/tmpdir/42184/"
+ Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID=     44043.
+  
+ Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
+            Gaussian, Inc.  All Rights Reserved.
+  
+ This is part of the Gaussian(R) 09 program.  It is based on
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+  
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+  
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+  
+ The following legend is applicable only to US Government
+ contracts under FAR:
+  
+                    RESTRICTED RIGHTS LEGEND
+  
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+  
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+  
+  
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+  
+
+ Cite this work as:
+ Gaussian 09, Revision D.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
+ G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
+ A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
+ M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
+ Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
+ J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
+ K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
+ K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
+ M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
+ V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
+ O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
+ R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
+ P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
+ O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
+ and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
+ 
+ ******************************************
+ Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
+                29-Mar-2019 
+ ******************************************
+ -------------------------------------------------------------
+ #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+ -------------------------------------------------------------
+ 1/38=1/1;
+ 2/12=2,17=6,18=5,40=1/2;
+ 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
+ 4//1;
+ 5/5=2,38=5/2;
+ 8/5=-1,6=4,9=120000,10=3/1,4;
+ 9/5=7,14=2/13;
+ 6/7=3/1;
+ 99/5=1,9=1/99;
+ Leave Link    1 at Fri Mar 29 13:23:20 2019, MaxMem=           0 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
+ --
+ G2
+ --
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 2
+ F
+ 
+ NAtoms=      1 NQM=        1 NQMF=       0 NMMI=      0 NMMIF=      0
+                NMic=       0 NMicF=      0.
+                    Isotopes and Nuclear Properties:
+ (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
+  in nuclear magnetons)
+
+  Atom         1
+ IAtWgt=          19
+ AtmWgt=  18.9984033
+ NucSpn=           1
+ AtZEff=   0.0000000
+ NQMom=    0.0000000
+ NMagM=    2.6288670
+ AtZNuc=   9.0000000
+ Leave Link  101 at Fri Mar 29 13:23:20 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
+                          Input orientation:                          
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          9           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Stoichiometry    F(2)
+ Framework group  OH[O(F)]
+ Deg. of freedom     0
+ Full point group                 OH      NOp  48
+ Largest Abelian subgroup         D2H     NOp   8
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:                         
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          9           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Leave Link  202 at Fri Mar 29 13:23:20 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
+ Standard basis: CC-pVQZ (5D, 7F)
+ Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
+ Ernie:  3 primitive shells out of 33 were deleted.
+ AO basis set (Overlap normalization):
+ Atom F1       Shell     1 S   8     bf    1 -     1          0.000000000000          0.000000000000          0.000000000000
+      0.7453000000D+05  0.2873600224D-03
+      0.1117000000D+05  0.2212038553D-02
+      0.2543000000D+04  0.1171492028D-01
+      0.7210000000D+03  0.4706365356D-01
+      0.2359000000D+03  0.1588429298D+00
+      0.8560000000D+02  0.3885366083D+00
+      0.3355000000D+02  0.6570324899D+00
+      0.5915000000D+01 -0.5118788342D+00
+ Atom F1       Shell     2 S   7     bf    2 -     2          0.000000000000          0.000000000000          0.000000000000
+      0.1117000000D+05 -0.1141274556D-04
+      0.7210000000D+03 -0.5115026431D-03
+      0.2359000000D+03 -0.2370727647D-02
+      0.8560000000D+02 -0.2583561698D-01
+      0.3355000000D+02 -0.1101023293D+00
+      0.1393000000D+02 -0.4731854536D+00
+      0.5915000000D+01 -0.4549122484D+00
+ Atom F1       Shell     3 S   1     bf    3 -     3          0.000000000000          0.000000000000          0.000000000000
+      0.1843000000D+01  0.1000000000D+01
+ Atom F1       Shell     4 S   1     bf    4 -     4          0.000000000000          0.000000000000          0.000000000000
+      0.7124000000D+00  0.1000000000D+01
+ Atom F1       Shell     5 S   1     bf    5 -     5          0.000000000000          0.000000000000          0.000000000000
+      0.2637000000D+00  0.1000000000D+01
+ Atom F1       Shell     6 P   3     bf    6 -     8          0.000000000000          0.000000000000          0.000000000000
+      0.8039000000D+02  0.3138418892D-01
+      0.1863000000D+02  0.2185767586D+00
+      0.5694000000D+01  0.8332559023D+00
+ Atom F1       Shell     7 P   1     bf    9 -    11          0.000000000000          0.000000000000          0.000000000000
+      0.1953000000D+01  0.1000000000D+01
+ Atom F1       Shell     8 P   1     bf   12 -    14          0.000000000000          0.000000000000          0.000000000000
+      0.6702000000D+00  0.1000000000D+01
+ Atom F1       Shell     9 P   1     bf   15 -    17          0.000000000000          0.000000000000          0.000000000000
+      0.2166000000D+00  0.1000000000D+01
+ Atom F1       Shell    10 D   1     bf   18 -    22          0.000000000000          0.000000000000          0.000000000000
+      0.5014000000D+01  0.1000000000D+01
+ Atom F1       Shell    11 D   1     bf   23 -    27          0.000000000000          0.000000000000          0.000000000000
+      0.1725000000D+01  0.1000000000D+01
+ Atom F1       Shell    12 D   1     bf   28 -    32          0.000000000000          0.000000000000          0.000000000000
+      0.5860000000D+00  0.1000000000D+01
+ Atom F1       Shell    13 F   1     bf   33 -    39          0.000000000000          0.000000000000          0.000000000000
+      0.3562000000D+01  0.1000000000D+01
+ Atom F1       Shell    14 F   1     bf   40 -    46          0.000000000000          0.000000000000          0.000000000000
+      0.1148000000D+01  0.1000000000D+01
+ Atom F1       Shell    15 G   1     bf   47 -    55          0.000000000000          0.000000000000          0.000000000000
+      0.2376000000D+01  0.1000000000D+01
+ There are    20 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B1G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B2G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B3G symmetry.
+ There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
+ There are    10 symmetry adapted cartesian basis functions of B2U symmetry.
+ There are    10 symmetry adapted cartesian basis functions of B3U symmetry.
+ There are    14 symmetry adapted basis functions of AG  symmetry.
+ There are     5 symmetry adapted basis functions of B1G symmetry.
+ There are     5 symmetry adapted basis functions of B2G symmetry.
+ There are     5 symmetry adapted basis functions of B3G symmetry.
+ There are     2 symmetry adapted basis functions of AU  symmetry.
+ There are     8 symmetry adapted basis functions of B1U symmetry.
+ There are     8 symmetry adapted basis functions of B2U symmetry.
+ There are     8 symmetry adapted basis functions of B3U symmetry.
+    55 basis functions,    89 primitive gaussians,    70 cartesian basis functions
+     5 alpha electrons        4 beta electrons
+       nuclear repulsion energy         0.0000000000 Hartrees.
+ IExCor=    0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
+ ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
+ IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
+ NAtoms=    1 NActive=    1 NUniq=    1 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ Leave Link  301 at Fri Mar 29 13:23:21 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
+ NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
+         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
+ One-electron integrals computed using PRISM.
+ NBasis=    55 RedAO= T EigKep=  8.40D-02  NBF=    14     5     5     5     2     8     8     8
+ NBsUse=    55 1.00D-06 EigRej= -1.00D+00 NBFU=    14     5     5     5     2     8     8     8
+ Leave Link  302 at Fri Mar 29 13:23:21 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
+ DipDrv:  MaxL=1.
+ Leave Link  303 at Fri Mar 29 13:23:21 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
+ ExpMin= 2.17D-01 ExpMax= 7.45D+04 ExpMxC= 2.54D+03 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       1 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Harris En= -99.2699523488487    
+ JPrj=0 DoOrth=F DoCkMO=F.
+ Initial guess orbital symmetries:
+       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U)
+       Virtual   (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
+                 (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U)
+                 (T2U) (T2U) (T2U) (A1G) (EG) (EG) (T2G) (T2G)
+                 (T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A)
+                 (?A) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U)
+                 (T2U) (A2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G)
+                 (A1G)
+ Leave Link  401 at Fri Mar 29 13:23:22 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
+ Restricted open shell SCF:
+ Using DIIS extrapolation, IDIIS=  1040.
+ Integral symmetry usage will be decided dynamically.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5758472.
+ IVT=       34895 IEndB=       34895 NGot=    33554432 MDV=    33204941
+ LenX=    33204941 LenY=    33199600
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1540 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+
+ Cycle   1  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-04
+ Density has only Abelian symmetry.
+ E= -99.3949651347412    
+ DIIS: error= 1.15D-01 at cycle   1 NSaved=   1.
+ NSaved= 1 IEnMin= 1 EnMin= -99.3949651347412     IErMin= 1 ErrMin= 1.15D-01
+ ErrMax= 1.15D-01  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-01 BMatP= 1.17D-01
+ IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
+ Coeff-Com:  0.100D+01
+ Coeff-En:   0.100D+01
+ Coeff:      0.100D+01
+ Gap=     0.923 Goal=   None    Shift=    0.000
+ GapD=    0.923 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
+ Damping current iteration by 5.00D-01
+ RMSDP=1.61D-03 MaxDP=4.01D-02              OVMax= 6.89D-02
+
+ Cycle   2  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -99.4012868397607     Delta-E=       -0.006321705020 Rises=F Damp=T
+ DIIS: error= 5.70D-02 at cycle   2 NSaved=   2.
+ NSaved= 2 IEnMin= 2 EnMin= -99.4012868397607     IErMin= 2 ErrMin= 5.70D-02
+ ErrMax= 5.70D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-02 BMatP= 1.17D-01
+ IDIUse=3 WtCom= 4.30D-01 WtEn= 5.70D-01
+ Coeff-Com: -0.911D+00 0.191D+01
+ Coeff-En:   0.000D+00 0.100D+01
+ Coeff:     -0.392D+00 0.139D+01
+ Gap=     0.883 Goal=   None    Shift=    0.000
+ RMSDP=5.56D-04 MaxDP=1.15D-02 DE=-6.32D-03 OVMax= 4.55D-02
+
+ Cycle   3  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -99.4079162706575     Delta-E=       -0.006629430897 Rises=F Damp=F
+ DIIS: error= 1.13D-02 at cycle   3 NSaved=   3.
+ NSaved= 3 IEnMin= 3 EnMin= -99.4079162706575     IErMin= 3 ErrMin= 1.13D-02
+ ErrMax= 1.13D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-03 BMatP= 3.04D-02
+ IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01
+ Coeff-Com: -0.344D+00 0.631D+00 0.712D+00
+ Coeff-En:   0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.305D+00 0.560D+00 0.745D+00
+ Gap=     0.897 Goal=   None    Shift=    0.000
+ RMSDP=3.75D-04 MaxDP=1.35D-02 DE=-6.63D-03 OVMax= 2.02D-02
+
+ Cycle   4  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -99.4088407654314     Delta-E=       -0.000924494774 Rises=F Damp=F
+ DIIS: error= 3.74D-03 at cycle   4 NSaved=   4.
+ NSaved= 4 IEnMin= 4 EnMin= -99.4088407654314     IErMin= 4 ErrMin= 3.74D-03
+ ErrMax= 3.74D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-04 BMatP= 1.26D-03
+ IDIUse=3 WtCom= 9.63D-01 WtEn= 3.74D-02
+ Coeff-Com: -0.983D-01 0.186D+00-0.265D-01 0.939D+00
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.946D-01 0.179D+00-0.255D-01 0.941D+00
+ Gap=     0.897 Goal=   None    Shift=    0.000
+ RMSDP=1.13D-04 MaxDP=3.81D-03 DE=-9.24D-04 OVMax= 6.40D-03
+
+ Cycle   5  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -99.4089343233218     Delta-E=       -0.000093557890 Rises=F Damp=F
+ DIIS: error= 1.99D-03 at cycle   5 NSaved=   5.
+ NSaved= 5 IEnMin= 5 EnMin= -99.4089343233218     IErMin= 5 ErrMin= 1.99D-03
+ ErrMax= 1.99D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-05 BMatP= 1.07D-04
+ IDIUse=3 WtCom= 9.80D-01 WtEn= 1.99D-02
+ Coeff-Com: -0.713D-01 0.133D+00 0.965D-01-0.339D+00 0.118D+01
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.699D-01 0.131D+00 0.946D-01-0.332D+00 0.118D+01
+ Gap=     0.897 Goal=   None    Shift=    0.000
+ RMSDP=2.08D-05 MaxDP=6.30D-04 DE=-9.36D-05 OVMax= 1.52D-03
+
+ Cycle   6  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -99.4089448402056     Delta-E=       -0.000010516884 Rises=F Damp=F
+ DIIS: error= 9.40D-04 at cycle   6 NSaved=   6.
+ NSaved= 6 IEnMin= 6 EnMin= -99.4089448402056     IErMin= 6 ErrMin= 9.40D-04
+ ErrMax= 9.40D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-06 BMatP= 1.96D-05
+ IDIUse=3 WtCom= 9.91D-01 WtEn= 9.40D-03
+ Coeff-Com: -0.364D-03 0.158D-02-0.168D-01-0.277D+00 0.314D-01 0.126D+01
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.361D-03 0.157D-02-0.166D-01-0.275D+00 0.311D-01 0.126D+01
+ Gap=     0.897 Goal=   None    Shift=    0.000
+ RMSDP=4.45D-05 MaxDP=1.42D-03 DE=-1.05D-05 OVMax= 2.62D-03
+
+ Cycle   7  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -99.4089518004078     Delta-E=       -0.000006960202 Rises=F Damp=F
+ DIIS: error= 9.41D-06 at cycle   7 NSaved=   7.
+ NSaved= 7 IEnMin= 7 EnMin= -99.4089518004078     IErMin= 7 ErrMin= 9.41D-06
+ ErrMax= 9.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-10 BMatP= 6.80D-06
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.112D-03-0.261D-03 0.639D-03 0.140D-01-0.115D-01-0.534D-01
+ Coeff-Com:  0.105D+01
+ Coeff:      0.112D-03-0.261D-03 0.639D-03 0.140D-01-0.115D-01-0.534D-01
+ Coeff:      0.105D+01
+ Gap=     0.897 Goal=   None    Shift=    0.000
+ RMSDP=3.44D-07 MaxDP=8.08D-06 DE=-6.96D-06 OVMax= 1.85D-05
+
+ Cycle   8  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -99.4089518008364     Delta-E=       -0.000000000429 Rises=F Damp=F
+ DIIS: error= 1.29D-06 at cycle   8 NSaved=   8.
+ NSaved= 8 IEnMin= 8 EnMin= -99.4089518008364     IErMin= 8 ErrMin= 1.29D-06
+ ErrMax= 1.29D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 6.27D-10
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.403D-04-0.729D-04-0.112D-03-0.840D-04 0.591D-03 0.223D-02
+ Coeff-Com: -0.144D+00 0.114D+01
+ Coeff:      0.403D-04-0.729D-04-0.112D-03-0.840D-04 0.591D-03 0.223D-02
+ Coeff:     -0.144D+00 0.114D+01
+ Gap=     0.897 Goal=   None    Shift=    0.000
+ RMSDP=4.80D-08 MaxDP=1.36D-06 DE=-4.29D-10 OVMax= 2.17D-06
+
+ Cycle   9  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -99.4089518008499     Delta-E=       -0.000000000014 Rises=F Damp=F
+ DIIS: error= 5.02D-07 at cycle   9 NSaved=   9.
+ NSaved= 9 IEnMin= 9 EnMin= -99.4089518008499     IErMin= 9 ErrMin= 5.02D-07
+ ErrMax= 5.02D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-12 BMatP= 1.67D-11
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.511D-05-0.939D-05-0.907D-05 0.366D-04-0.170D-03 0.517D-03
+ Coeff-Com:  0.227D-02-0.110D+00 0.111D+01
+ Coeff:      0.511D-05-0.939D-05-0.907D-05 0.366D-04-0.170D-03 0.517D-03
+ Coeff:      0.227D-02-0.110D+00 0.111D+01
+ Gap=     0.897 Goal=   None    Shift=    0.000
+ RMSDP=2.06D-08 MaxDP=7.18D-07 DE=-1.36D-11 OVMax= 1.15D-06
+
+ Cycle  10  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -99.4089518008517     Delta-E=       -0.000000000002 Rises=F Damp=F
+ DIIS: error= 6.31D-08 at cycle  10 NSaved=  10.
+ NSaved=10 IEnMin=10 EnMin= -99.4089518008517     IErMin=10 ErrMin= 6.31D-08
+ ErrMax= 6.31D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-14 BMatP= 1.88D-12
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.551D-06-0.110D-05 0.540D-06 0.107D-04 0.153D-05-0.391D-04
+ Coeff-Com:  0.286D-03 0.699D-02-0.119D+00 0.111D+01
+ Coeff:      0.551D-06-0.110D-05 0.540D-06 0.107D-04 0.153D-05-0.391D-04
+ Coeff:      0.286D-03 0.699D-02-0.119D+00 0.111D+01
+ Gap=     0.897 Goal=   None    Shift=    0.000
+ RMSDP=2.76D-09 MaxDP=9.28D-08 DE=-1.75D-12 OVMax= 1.60D-07
+
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ SCF Done:  E(ROHF) =  -99.4089518009     A.U. after   10 cycles
+            NFock= 10  Conv=0.28D-08     -V/T= 2.0000
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
+ <L.S>= 0.000000000000E+00
+ KE= 9.940947638360D+01 PE=-2.386675320785D+02 EE= 3.984910389408D+01
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.7500,   after     0.7500
+ Leave Link  502 at Fri Mar 29 13:23:24 2019, MaxMem=    33554432 cpu:         1.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
+ Windowed orbitals will be sorted by symmetry type.
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ GenMOA:  NOpAll= 48 NOp2=8 NOpUse=  8 JSym2X=1
+ FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
+ IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
+ Range of M.O.s used for correlation:     1    55
+ NBasis=    55 NAE=     5 NBE=     4 NFC=     0 NFV=     0
+ NROrb=     55 NOA=     5 NOB=     4 NVA=    50 NVB=    51
+ Singles contribution to E2=   -0.3589078572D-02
+ Leave Link  801 at Fri Mar 29 13:23:25 2019, MaxMem=    33554432 cpu:         0.8
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
+ Open-shell transformation, MDV=    33554432 ITran=4 ISComp=2.
+ Semi-Direct transformation.
+ ModeAB=           2 MOrb=             5 LenV=      33219444
+ LASXX=        49149 LTotXX=       49149 LenRXX=       49149
+ LTotAB=       53326 MaxLAS=      683375 LenRXY=      683375
+ NonZer=      752675 LenScr=     1572864 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      2305388
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=1 Pass  1:  I=   1 to   5.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ ModeAB=           2 MOrb=             4 LenV=      33219444
+ LASXX=        39877 LTotXX=       39877 LenRXX=      546700
+ LTotAB=       35544 MaxLAS=      546700 LenRXY=       35544
+ NonZer=      602140 LenScr=     1441792 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      2024036
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=2 Pass  1:  I=   1 to   4.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ Spin components of T(2) and E(2):
+     alpha-alpha T2 =       0.5561701713D-02 E2=     -0.3860288580D-01
+     alpha-beta  T2 =       0.2546735979D-01 E2=     -0.1960736841D+00
+     beta-beta   T2 =       0.2796774013D-02 E2=     -0.1924216517D-01
+ ANorm=    0.1017219251D+01
+ E2 =    -0.2575078136D+00 EUMP2 =    -0.99666459614476D+02
+ (S**2,0)=  0.75000D+00           (S**2,1)=  0.75000D+00
+ E(PUHF)=      -0.99408951801D+02        E(PMP2)=      -0.99666459614D+02
+ Leave Link  804 at Fri Mar 29 13:23:28 2019, MaxMem=    33554432 cpu:         2.8
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
+ CIDS:  MDV=    33554432.
+ IFCWin=0 IBDFC=1 NFBD=     0     0 NFCmp=     0     0 NFFFC=     0     0
+ Using original routines for 1st iteration, S=T.
+ Using DD4UQ or CC4UQ for 2nd and later iterations.
+ Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5706150.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1540 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ CCSD(T)
+ =======
+ Iterations=  50 Convergence= 0.100D-06
+ Iteration Nr.   1
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ MP4(R+Q)=  0.12703937D-01
+ Maximum subspace dimension=  5
+ Norm of the A-vectors is  1.4433998D-02 conv= 1.00D-05.
+ RLE energy=       -0.2547516663
+ E3=       -0.99266271D-02        EROMP3=      -0.99676386242D+02
+ E4(SDQ)=  -0.23826570D-03        ROMP4(SDQ)=  -0.99676624507D+02
+ VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
+ DE(Corr)= -0.25472093     E(Corr)=     -99.663672736    
+ NORM(A)=   0.10166704D+01
+ Iteration Nr.   2
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ Norm of the A-vectors is  8.6714174D-02 conv= 1.00D-05.
+ RLE energy=       -0.2568547281
+ DE(Corr)= -0.26450411     E(CORR)=     -99.673455914     Delta=-9.78D-03
+ NORM(A)=   0.10169969D+01
+ Iteration Nr.   3
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ Norm of the A-vectors is  7.2364492D-02 conv= 1.00D-05.
+ RLE energy=       -0.2607955118
+ DE(Corr)= -0.26505333     E(CORR)=     -99.674005134     Delta=-5.49D-04
+ NORM(A)=   0.10178028D+01
+ Iteration Nr.   4
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ Norm of the A-vectors is  4.8499965D-02 conv= 1.00D-05.
+ RLE energy=       -0.2712851913
+ DE(Corr)= -0.26595300     E(CORR)=     -99.674904797     Delta=-9.00D-04
+ NORM(A)=   0.10205612D+01
+ Iteration Nr.   5
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ Norm of the A-vectors is  2.3497889D-02 conv= 1.00D-05.
+ RLE energy=       -0.2669985206
+ DE(Corr)= -0.26863628     E(CORR)=     -99.677588076     Delta=-2.68D-03
+ NORM(A)=   0.10193850D+01
+ Iteration Nr.   6
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ Norm of the A-vectors is  5.3659284D-03 conv= 1.00D-05.
+ RLE energy=       -0.2677646025
+ DE(Corr)= -0.26756649     E(CORR)=     -99.676518292     Delta= 1.07D-03
+ NORM(A)=   0.10195958D+01
+ Iteration Nr.   7
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ Norm of the A-vectors is  1.8152131D-04 conv= 1.00D-05.
+ RLE energy=       -0.2677627108
+ DE(Corr)= -0.26776355     E(CORR)=     -99.676715350     Delta=-1.97D-04
+ NORM(A)=   0.10195953D+01
+ Iteration Nr.   8
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ Norm of the A-vectors is  4.4643913D-05 conv= 1.00D-05.
+ RLE energy=       -0.2677630950
+ DE(Corr)= -0.26776331     E(CORR)=     -99.676715113     Delta= 2.37D-07
+ NORM(A)=   0.10195947D+01
+ Iteration Nr.   9
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ Norm of the A-vectors is  1.4324871D-05 conv= 1.00D-05.
+ RLE energy=       -0.2677630303
+ DE(Corr)= -0.26776296     E(CORR)=     -99.676714765     Delta= 3.48D-07
+ NORM(A)=   0.10195947D+01
+ Iteration Nr.  10
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ Norm of the A-vectors is  4.5040137D-06 conv= 1.00D-05.
+ RLE energy=       -0.2677630544
+ DE(Corr)= -0.26776301     E(CORR)=     -99.676714811     Delta=-4.60D-08
+ NORM(A)=   0.10195948D+01
+ CI/CC converged in   10 iterations to DelEn=-4.60D-08 Conv= 1.00D-07 ErrA1= 4.50D-06 Conv= 1.00D-05
+ Largest amplitude= 3.42D-02
+ Time for triples=      158.11 seconds.
+ T4(CCSD)= -0.49507559D-02
+ T5(CCSD)=  0.84448740D-04
+ CCSD(T)= -0.99681581118D+02
+ Discarding MO integrals.
+ Leave Link  913 at Fri Mar 29 13:52:36 2019, MaxMem=    33554432 cpu:       162.4
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
+ Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
+
+ **********************************************************************
+
+            Population analysis using the SCF density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+       Occupied  (A1G) (A1G) (?A) (?A) (?A)
+       Virtual   (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G)
+                 (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2U) (?A)
+                 (?A) (A1G) (EG) (?B) (?B) (EG) (?B) (T2G) (?B)
+                 (?B) (?B) (T2G) (?B) (?B) (?B) (T2G) (?C) (?C)
+                 (?C) (?C) (?C) (?C) (?C) (A2U) (?C) (?C) (EG)
+                 (T2G) (T2G) (EG) (T2G) (A1G)
+ Unable to determine electronic state:  an orbital has unidentified symmetry.
+ Alpha  occ. eigenvalues --  -26.40401  -1.66236  -0.83286  -0.72775  -0.72775
+ Alpha virt. eigenvalues --    0.63252   0.66888   0.66888   0.73660   1.53249
+ Alpha virt. eigenvalues --    1.54637   1.54637   1.58364   1.58364   3.13712
+ Alpha virt. eigenvalues --    3.21501   3.21501   4.43771   4.44553   4.44553
+ Alpha virt. eigenvalues --    4.46921   4.46921   4.50857   4.50857   4.59370
+ Alpha virt. eigenvalues --    5.23888   5.26311   5.26311   5.33219   5.33219
+ Alpha virt. eigenvalues --   11.83922  11.84544  11.84544  11.86410  11.86410
+ Alpha virt. eigenvalues --   11.89514  11.89514  11.93850  11.93850  12.73113
+ Alpha virt. eigenvalues --   12.81542  12.81542  15.07350  15.08562  15.08562
+ Alpha virt. eigenvalues --   15.12204  15.12204  15.18263  15.18263  16.29311
+ Alpha virt. eigenvalues --   16.31809  16.31809  16.39247  16.39247  52.40624
+     Molecular Orbital Coefficients:
+                           1         2         3         4         5
+                       (A1G)--O  (A1G)--O      O         O         O
+     Eigenvalues --   -26.40401  -1.66236  -0.83286  -0.72775  -0.72775
+   1 1   F  1S         -0.32935  -0.07596   0.00000   0.00000   0.00000
+   2        2S          0.83455   0.32916   0.00000   0.00000   0.00000
+   3        3S         -0.01707   0.29878   0.00000   0.00000   0.00000
+   4        4S          0.00219   0.58505   0.00000   0.00000   0.00000
+   5        5S         -0.00079   0.27110   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.20121   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.20621
+   8        6PZ         0.00000   0.00000   0.20121   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.35875   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.37351
+  11        7PZ         0.00000   0.00000   0.35875   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.43943   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.45164
+  14        8PZ         0.00000   0.00000   0.43943   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.25180   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.21032
+  17        9PZ         0.00000   0.00000   0.25180   0.00000   0.00000
+  18       10D 0        0.00004   0.00041   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00006   0.00071   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0       -0.00018  -0.00024   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2       -0.00030  -0.00042   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00172   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00297   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000  -0.00064   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000  -0.00026   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000  -0.00177
+  36       13F+2        0.00000   0.00000  -0.00083   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000  -0.00101   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000  -0.00229
+  40       14F 0        0.00000   0.00000  -0.00183   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000  -0.00075   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000  -0.00457
+  43       14F+2        0.00000   0.00000  -0.00236   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000  -0.00289   0.00000
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+                           6         7         8         9        10
+                           V         V         V     (T2G)--V  (T2G)--V
+     Eigenvalues --     0.63252   0.66888   0.66888   0.73660   1.53249
+   1 1   F  1S          0.00000   0.00000   0.00000   0.04649   0.00046
+   2        2S          0.00000   0.00000   0.00000  -0.15600   0.00012
+   3        3S          0.00000   0.00000   0.00000   0.16246   0.01355
+   4        4S          0.00000   0.00000   0.00000  -1.88323  -0.03918
+   5        5S          0.00000   0.00000   0.00000   1.93236   0.02789
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+   8        6PZ         0.00000  -0.13664   0.00000   0.00000   0.00000
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+  46       14F-3        0.00011   0.00000   0.00000   0.00000   0.00000
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+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
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+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          11        12        13        14        15
+                       (T2G)--V  (T2G)--V  (T2G)--V  (T2G)--V      V
+     Eigenvalues --     1.54637   1.54637   1.58364   1.58364   3.13712
+   1 1   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
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+   7        6PY         0.00000   0.00000   0.00000   0.00000  -0.20998
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000  -1.17393
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  13        8PY         0.00000   0.00000   0.00000   0.00000   1.78025
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  51       15G-2       -0.00081   0.00000   0.00000   0.00000   0.00000
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+  55       15G-4       -0.00216   0.00000   0.00000   0.00000   0.00000
+                          16        17        18        19        20
+                           V         V         V         V         V
+     Eigenvalues --     3.21501   3.21501   4.43771   4.44553   4.44553
+   1 1   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6PX        -0.21318   0.00000   0.00000  -0.00144   0.00000
+   7        6PY         0.00000   0.00000  -0.00065   0.00000   0.00000
+   8        6PZ         0.00000  -0.21318   0.00000   0.00000  -0.00144
+   9        7PX        -1.17441   0.00000   0.00000  -0.01563   0.00000
+  10        7PY         0.00000   0.00000  -0.01667   0.00000   0.00000
+  11        7PZ         0.00000  -1.17441   0.00000   0.00000  -0.01563
+  12        8PX         1.77652   0.00000   0.00000   0.02682   0.00000
+  13        8PY         0.00000   0.00000   0.03382   0.00000   0.00000
+  14        8PZ         0.00000   1.77652   0.00000   0.00000   0.02682
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+  17        9PZ         0.00000  -0.73135   0.00000   0.00000  -0.01017
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+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          21        22        23        24        25
+                           V     (A2U)--V      V         V     (A1G)--V
+     Eigenvalues --     4.46921   4.46921   4.50857   4.50857   4.59370
+   1 1   F  1S          0.00000   0.00000   0.00000   0.00000   0.07847
+   2        2S          0.00000   0.00000   0.00000   0.00000  -0.67285
+   3        3S          0.00000   0.00000   0.00000   0.00000  -2.94423
+   4        4S          0.00000   0.00000   0.00000   0.00000   3.42199
+   5        5S          0.00000   0.00000   0.00000   0.00000  -1.29589
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
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+  46       14F-3       -0.63956   0.00000   0.00000   0.00000   0.00000
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+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          26        27        28        29        30
+                        (EG)--V      V         V      (EG)--V      V
+     Eigenvalues --     5.23888   5.26311   5.26311   5.33219   5.33219
+   1 1   F  1S         -0.00066   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00039   0.00000   0.00000   0.00000   0.00000
+   3        3S         -0.00180   0.00000   0.00000   0.00000   0.00000
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+   5        5S         -0.01015   0.00000   0.00000   0.00000   0.00000
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+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10D 0       -0.02601   0.00000   0.00000  -0.04471   0.00000
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+  21       10D+2       -0.04505   0.00000   0.00000   0.02581   0.00000
+  22       10D-2        0.00000   0.00000  -0.05193   0.00000   0.00000
+  23       11D 0        0.65372   0.00000   0.00000   1.13202   0.00000
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+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
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+  49       15G-1        0.00000  -0.00460   0.00000   0.00000   0.00000
+  50       15G+2       -0.00375   0.00000   0.00000  -0.00216   0.00000
+  51       15G-2        0.00000   0.00000  -0.00217   0.00000   0.00000
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+  53       15G-3        0.00000  -0.00405   0.00000   0.00000   0.00000
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+  55       15G-4        0.00000   0.00000  -0.00573   0.00000   0.00000
+                          31        32        33        34        35
+                       (T2G)--V      V         V         V     (T2G)--V
+     Eigenvalues --    11.83922  11.84544  11.84544  11.86410  11.86410
+   1 1   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00002   0.00000   0.00000   0.00000   0.00000
+   4        4S         -0.00002   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
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+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
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+  49       15G-1        0.00000   0.74998   0.00000   0.00000   0.00000
+  50       15G+2        0.55900   0.00000   0.00000   0.00000  -0.49999
+  51       15G-2        0.00000   0.00000   0.35355   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.93540   0.00000
+  53       15G-3        0.00000   0.66142   0.00000   0.00000   0.00000
+  54       15G+4        0.73949   0.00000   0.00000   0.00000   0.66143
+  55       15G-4        0.00000   0.00000   0.93539   0.00000   0.00000
+                          36        37        38        39        40
+                           V         V         V     (T2G)--V      V
+     Eigenvalues --    11.89514  11.89514  11.93850  11.93850  12.73113
+   1 1   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000  -1.41013
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   1.75302
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000  -1.02557
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
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+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00445
+  47       15G 0        0.00000   0.00000   0.00000   0.73951   0.00000
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+  51       15G-2        0.00000   0.93541   0.00000   0.00000   0.00000
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+  53       15G-3        0.75000   0.00000   0.00000   0.00000   0.00000
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+  55       15G-4        0.00000  -0.35355   0.00000   0.00000   0.00000
+                          41        42        43        44        45
+                           V         V         V         V         V
+     Eigenvalues --    12.81542  12.81542  15.07350  15.08562  15.08562
+   1 1   F  1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6PX        -1.40951   0.00000   0.00000   0.00000  -0.01092
+   7        6PY         0.00000   0.00000  -0.01272   0.00000   0.00000
+   8        6PZ         0.00000  -1.40951   0.00000  -0.01092   0.00000
+   9        7PX         1.75508   0.00000   0.00000   0.00000   0.01767
+  10        7PY         0.00000   0.00000   0.02191   0.00000   0.00000
+  11        7PZ         0.00000   1.75508   0.00000   0.01767   0.00000
+  12        8PX        -1.02654   0.00000   0.00000   0.00000  -0.01095
+  13        8PY         0.00000   0.00000  -0.01245   0.00000   0.00000
+  14        8PZ         0.00000  -1.02654   0.00000  -0.01095   0.00000
+  15        9PX         0.32552   0.00000   0.00000   0.00000   0.00310
+  16        9PY         0.00000   0.00000   0.00409   0.00000   0.00000
+  17        9PZ         0.00000   0.32552   0.00000   0.00310   0.00000
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+  46       14F-3        0.00000   0.00000  -0.39494   0.00000   0.00000
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+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          46        47        48        49        50
+                           V     (A2U)--V      V         V      (EG)--V
+     Eigenvalues --    15.12204  15.12204  15.18263  15.18263  16.29311
+   1 1   F  1S          0.00000   0.00000   0.00000   0.00000  -0.00014
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00236
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.01051
+   4        4S          0.00000   0.00000   0.00000   0.00000  -0.01214
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00402
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  39       13F-3       -0.70651   0.00000   0.00000   0.00000   0.00000
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+  42       14F-1       -0.39473   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.30554   0.00000
+  44       14F-2        0.00000  -0.49929   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.12474   0.00000   0.00000
+  46       14F-3        0.30575   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000  -0.00071
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000  -0.00105
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000  -0.00139
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          51        52        53        54        55
+                       (T2G)--V  (T2G)--V   (EG)--V  (T2G)--V  (A1G)--V
+     Eigenvalues --    16.31809  16.31809  16.39247  16.39247  52.40624
+   1 1   F  1S          0.00000   0.00000   0.00000   0.00000   1.22285
+   2        2S          0.00000   0.00000   0.00000   0.00000   1.46818
+   3        3S          0.00000   0.00000   0.00000   0.00000   1.99327
+   4        4S          0.00000   0.00000   0.00000   0.00000  -1.41049
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.45932
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+     Alpha Density Matrix:
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+   3        3S         -0.01707   0.08410   0.08956
+   4        4S         -0.04516   0.19440   0.17476   0.34229
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+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
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+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          16        17        18        19        20
+  16        9PY         0.04424
+  17        9PZ         0.00000   0.12680
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+  19       10D+1        0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          21        22        23        24        25
+  21       10D+2        0.00000
+  22       10D-2        0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          26        27        28        29        30
+  26       11D+2        0.00000
+  27       11D-2        0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00001
+  29       12D+1        0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          31        32        33        34        35
+  31       12D+2        0.00002
+  32       12D-2        0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          36        37        38        39        40
+  36       13F+2        0.00000
+  37       13F-2        0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00001
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00001
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00001   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          41        42        43        44        45
+  41       14F+1        0.00000
+  42       14F-1        0.00000   0.00002
+  43       14F+2        0.00000   0.00000   0.00001
+  44       14F-2        0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00002
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          46        47        48        49        50
+  46       14F-3        0.00003
+  47       15G 0        0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          51        52        53        54        55
+  51       15G-2        0.00000
+  52       15G+3        0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+     Gross orbital populations:
+                         Total     Alpha     Beta      Spin
+   1 1   F  1S          0.44136   0.22068   0.22068   0.00000
+   2        2S          1.51822   0.75911   0.75911   0.00000
+   3        3S          0.46052   0.23026   0.23026   0.00000
+   4        4S          1.11159   0.55580   0.55580   0.00000
+   5        5S          0.46828   0.23414   0.23414   0.00000
+   6        6PX         0.22947   0.11473   0.11473   0.00000
+   7        6PY         0.12060   0.12060   0.00000   0.12060
+   8        6PZ         0.22947   0.11473   0.11473   0.00000
+   9        7PX         0.62573   0.31287   0.31287   0.00000
+  10        7PY         0.33139   0.33139   0.00000   0.33139
+  11        7PZ         0.62573   0.31287   0.31287   0.00000
+  12        8PX         0.80844   0.40422   0.40422   0.00000
+  13        8PY         0.41348   0.41348   0.00000   0.41348
+  14        8PZ         0.80844   0.40422   0.40422   0.00000
+  15        9PX         0.33634   0.16817   0.16817   0.00000
+  16        9PY         0.13445   0.13445   0.00000   0.13445
+  17        9PZ         0.33634   0.16817   0.16817   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00001   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00002   0.00001   0.00001   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00001   0.00001   0.00000   0.00001
+  36       13F+2        0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00001   0.00000   0.00000   0.00000
+  39       13F-3        0.00001   0.00001   0.00000   0.00001
+  40       14F 0        0.00001   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00002   0.00002   0.00000   0.00002
+  43       14F+2        0.00001   0.00001   0.00001   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00002   0.00001   0.00001   0.00000
+  46       14F-3        0.00004   0.00004   0.00000   0.00004
+  47       15G 0        0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000
+          Condensed to atoms (all electrons):
+               1
+     1  F    9.000000
+          Atomic-Atomic Spin Densities.
+               1
+     1  F    1.000000
+ Mulliken charges and spin densities:
+               1          2
+     1  F    0.000000   1.000000
+ Sum of Mulliken charges =   0.00000   1.00000
+ Mulliken charges and spin densities with hydrogens summed into heavy atoms:
+               1          2
+     1  F    0.000000   1.000000
+ Electronic spatial extent (au):  <R**2>=             10.2009
+ Charge=              0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=             -4.8720   YY=             -3.9765   ZZ=             -4.8720
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=             -0.2985   YY=              0.5971   ZZ=             -0.2985
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
+  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
+  YYZ=              0.0000  XYZ=              0.0000
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=             -2.9484 YYYY=             -2.0351 ZZZZ=             -2.9484 XXXY=              0.0000
+ XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
+ ZZZY=              0.0000 XXYY=             -0.8306 XXZZ=             -0.9828 YYZZ=             -0.8306
+ XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
+ N-N= 0.000000000000D+00 E-N=-2.386675317929D+02  KE= 9.940947638360D+01
+ Symmetry AG   KE= 8.270675852479D+01
+ Symmetry B1G  KE= 3.486146789424D-37
+ Symmetry B2G  KE= 1.183885668861D-53
+ Symmetry B3G  KE= 3.486146789424D-37
+ Symmetry AU   KE= 1.654388779394D-36
+ Symmetry B1U  KE= 6.614406908269D+00
+ Symmetry B2U  KE= 3.473904042270D+00
+ Symmetry B3U  KE= 6.614406908269D+00
+ Orbital energies and kinetic energies (alpha):
+                                 1                 2
+   1         (A1G)--O        -26.404014         37.261132
+   2         (A1G)--O         -1.662357          4.092247
+   3         O                -0.832856          3.307203
+   4         O                -0.727753          3.307203
+   5         O                -0.727753          3.473904
+   6         V                 0.632522          1.490215
+   7         V                 0.668879          1.628586
+   8         V                 0.668879          1.628586
+   9         (T2G)--V          0.736605          2.074393
+  10         (T2G)--V          1.532492          1.981107
+  11         (T2G)--V          1.546370          1.980918
+  12         (T2G)--V          1.546370          1.980918
+  13         (T2G)--V          1.583644          1.980930
+  14         (T2G)--V          1.583644          1.980930
+  15         V                 3.137117          6.546557
+  16         V                 3.215006          6.598347
+  17         V                 3.215006          6.598347
+  18         V                 4.437708          4.999206
+  19         V                 4.445531          4.999666
+  20         V                 4.445531          4.999666
+  21         V                 4.469206          4.999498
+  22         (A2U)--V          4.469206          4.999498
+  23         V                 4.508571          4.999181
+  24         V                 4.508571          4.999181
+  25         (A1G)--V          4.593696         11.661820
+  26         (EG)--V           5.238879          7.141447
+  27         V                 5.263107          7.141957
+  28         V                 5.263107          7.141957
+  29         (EG)--V           5.332193          7.142879
+  30         V                 5.332193          7.142879
+  31         (T2G)--V         11.839220         13.067761
+  32         V                11.845444         13.067802
+  33         V                11.845444         13.067802
+  34         V                11.864101         13.067901
+  35         (T2G)--V         11.864101         13.067901
+  36         V                11.895144         13.068000
+  37         V                11.895144         13.068000
+  38         V                11.938499         13.068000
+  39         (T2G)--V         11.938499         13.068000
+  40         V                12.731126         25.241773
+  41         V                12.815420         25.217624
+  42         V                12.815420         25.217624
+  43         V                15.073503         18.088615
+  44         V                15.085621         18.088843
+  45         V                15.085621         18.088843
+  46         V                15.122043         18.088880
+  47         (A2U)--V         15.122043         18.088880
+  48         V                15.182634         18.089196
+  49         V                15.182634         18.089196
+  50         (EG)--V          16.293106         22.214079
+  51         (T2G)--V         16.318090         22.213950
+  52         (T2G)--V         16.318090         22.213950
+  53         (EG)--V          16.392472         22.212917
+  54         (T2G)--V         16.392472         22.212917
+  55         (A1G)--V         52.406235        129.704708
+ Total kinetic energy from orbitals= 1.028833804259D+02
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  F(19)              0.00000       0.00000       0.00000       0.00000
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom       -3.125879      6.251758     -3.125879
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa    -3.1259 -1569.897  -560.178  -523.661  1.0000  0.0000  0.0000
+     1 F(19)  Bbb    -3.1259 -1569.897  -560.178  -523.661  0.0000  0.0000  1.0000
+              Bcc     6.2518  3139.793  1120.356  1047.322  0.0000  1.0000  0.0000
+ 
+
+ ---------------------------------------------------------------------------------
+
+ No NMR shielding tensors so no spin-rotation constants.
+ Leave Link  601 at Fri Mar 29 13:52:36 2019, MaxMem=    33554432 cpu:         0.3
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
+ 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\F1(2)\LOOS\29-Mar-2019\
+ 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\
+ 0,2\F\\Version=ES64L-G09RevD.01\HF=-99.4089518\MP2=-99.6664596\MP3=-99
+ .6763862\PUHF=-99.4089518\PMP2-0=-99.6664596\MP4SDQ=-99.6766245\CCSD=-
+ 99.6767148\CCSD(T)=-99.6815811\RMSD=2.763e-09\PG=OH [O(F1)]\\@
+
+
+ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS;
+ FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY
+ THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS.
+
+                                             -- TIMOTHY FERRIS, "GALAXIES"
+ Job cpu time:       0 days  0 hours  2 minutes 48.4 seconds.
+ File lengths (MBytes):  RWF=     93 Int=      0 D2E=      0 Chk=      1 Scr=      1
+ Normal termination of Gaussian 09 at Fri Mar 29 13:52:36 2019.
diff --git a/G09/Small_core/Atoms/v5z/H.g09_zmat b/G09/Small_core/Atoms/v5z/H.g09_zmat
new file mode 100644
index 0000000..a89c19f
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/H.g09_zmat
@@ -0,0 +1,2 @@
+0,2
+H
diff --git a/G09/Small_core/Atoms/v5z/H.inp b/G09/Small_core/Atoms/v5z/H.inp
new file mode 100644
index 0000000..7552163
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/H.inp
@@ -0,0 +1,10 @@
+%mem=100GB
+%nproc=24
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+
+G2
+
+0,2
+H
+
+
diff --git a/G09/Small_core/Atoms/v5z/H.out b/G09/Small_core/Atoms/v5z/H.out
new file mode 100644
index 0000000..642852a
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/H.out
@@ -0,0 +1,532 @@
+ Entering Gaussian System, Link 0=g09
+ Input=H.inp
+ Output=H.out
+ Initial command:
+ /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44190.inp" -scrdir="/mnt/beegfs/tmpdir/42184/"
+ Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID=     44191.
+  
+ Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
+            Gaussian, Inc.  All Rights Reserved.
+  
+ This is part of the Gaussian(R) 09 program.  It is based on
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+  
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+  
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+  
+ The following legend is applicable only to US Government
+ contracts under FAR:
+  
+                    RESTRICTED RIGHTS LEGEND
+  
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+  
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+  
+  
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+  
+
+ Cite this work as:
+ Gaussian 09, Revision D.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
+ G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
+ A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
+ M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
+ Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
+ J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
+ K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
+ K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
+ M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
+ V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
+ O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
+ R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
+ P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
+ O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
+ and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
+ 
+ ******************************************
+ Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
+                29-Mar-2019 
+ ******************************************
+ -------------------------------------------------------------
+ #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+ -------------------------------------------------------------
+ 1/38=1/1;
+ 2/12=2,17=6,18=5,40=1/2;
+ 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
+ 4//1;
+ 5/5=2,38=5/2;
+ 8/5=-1,6=4,9=120000,10=3/1,4;
+ 9/5=7,14=2/13;
+ 6/7=3/1;
+ 99/5=1,9=1/99;
+ Leave Link    1 at Fri Mar 29 13:52:36 2019, MaxMem=           0 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
+ --
+ G2
+ --
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 2
+ H
+ 
+ NAtoms=      1 NQM=        1 NQMF=       0 NMMI=      0 NMMIF=      0
+                NMic=       0 NMicF=      0.
+                    Isotopes and Nuclear Properties:
+ (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
+  in nuclear magnetons)
+
+  Atom         1
+ IAtWgt=           1
+ AtmWgt=   1.0078250
+ NucSpn=           1
+ AtZEff=   0.0000000
+ NQMom=    0.0000000
+ NMagM=    2.7928460
+ AtZNuc=   1.0000000
+ Leave Link  101 at Fri Mar 29 13:52:37 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
+                          Input orientation:                          
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          1           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Stoichiometry    H(2)
+ Framework group  OH[O(H)]
+ Deg. of freedom     0
+ Full point group                 OH      NOp  48
+ Largest Abelian subgroup         D2H     NOp   8
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:                         
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          1           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Leave Link  202 at Fri Mar 29 13:52:37 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
+ Standard basis: CC-pVQZ (5D, 7F)
+ Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
+ AO basis set (Overlap normalization):
+ Atom H1       Shell     1 S   3     bf    1 -     1          0.000000000000          0.000000000000          0.000000000000
+      0.8264000000D+02  0.2295075779D-01
+      0.1241000000D+02  0.1755401181D+00
+      0.2824000000D+01  0.8647035510D+00
+ Atom H1       Shell     2 S   1     bf    2 -     2          0.000000000000          0.000000000000          0.000000000000
+      0.7977000000D+00  0.1000000000D+01
+ Atom H1       Shell     3 S   1     bf    3 -     3          0.000000000000          0.000000000000          0.000000000000
+      0.2581000000D+00  0.1000000000D+01
+ Atom H1       Shell     4 S   1     bf    4 -     4          0.000000000000          0.000000000000          0.000000000000
+      0.8989000000D-01  0.1000000000D+01
+ Atom H1       Shell     5 P   1     bf    5 -     7          0.000000000000          0.000000000000          0.000000000000
+      0.2292000000D+01  0.1000000000D+01
+ Atom H1       Shell     6 P   1     bf    8 -    10          0.000000000000          0.000000000000          0.000000000000
+      0.8380000000D+00  0.1000000000D+01
+ Atom H1       Shell     7 P   1     bf   11 -    13          0.000000000000          0.000000000000          0.000000000000
+      0.2920000000D+00  0.1000000000D+01
+ Atom H1       Shell     8 D   1     bf   14 -    18          0.000000000000          0.000000000000          0.000000000000
+      0.2062000000D+01  0.1000000000D+01
+ Atom H1       Shell     9 D   1     bf   19 -    23          0.000000000000          0.000000000000          0.000000000000
+      0.6620000000D+00  0.1000000000D+01
+ Atom H1       Shell    10 F   1     bf   24 -    30          0.000000000000          0.000000000000          0.000000000000
+      0.1397000000D+01  0.1000000000D+01
+ There are    10 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     2 symmetry adapted cartesian basis functions of B1G symmetry.
+ There are     2 symmetry adapted cartesian basis functions of B2G symmetry.
+ There are     2 symmetry adapted cartesian basis functions of B3G symmetry.
+ There are     1 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B1U symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B2U symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B3U symmetry.
+ There are     8 symmetry adapted basis functions of AG  symmetry.
+ There are     2 symmetry adapted basis functions of B1G symmetry.
+ There are     2 symmetry adapted basis functions of B2G symmetry.
+ There are     2 symmetry adapted basis functions of B3G symmetry.
+ There are     1 symmetry adapted basis functions of AU  symmetry.
+ There are     5 symmetry adapted basis functions of B1U symmetry.
+ There are     5 symmetry adapted basis functions of B2U symmetry.
+ There are     5 symmetry adapted basis functions of B3U symmetry.
+    30 basis functions,    37 primitive gaussians,    35 cartesian basis functions
+     1 alpha electrons        0 beta electrons
+       nuclear repulsion energy         0.0000000000 Hartrees.
+ IExCor=    0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
+ ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
+ IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
+ NAtoms=    1 NActive=    1 NUniq=    1 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ Leave Link  301 at Fri Mar 29 13:52:37 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
+ NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
+         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
+ One-electron integrals computed using PRISM.
+ NBasis=    30 RedAO= T EigKep=  1.32D-01  NBF=     8     2     2     2     1     5     5     5
+ NBsUse=    30 1.00D-06 EigRej= -1.00D+00 NBFU=     8     2     2     2     1     5     5     5
+ Leave Link  302 at Fri Mar 29 13:52:37 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
+ DipDrv:  MaxL=1.
+ Leave Link  303 at Fri Mar 29 13:52:37 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
+ ExpMin= 8.99D-02 ExpMax= 8.26D+01 ExpMxC= 8.26D+01 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       4 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Harris En=-0.462514463259709    
+ JPrj=0 DoOrth=F DoCkMO=F.
+ Initial guess orbital symmetries:
+       Occupied  (A1G)
+       Virtual   (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G)
+                 (T2G) (EG) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A)
+                 (?A) (?A) (?A) (A1G) (T1U) (T1U) (T1U) (EG) (EG)
+                 (T2G) (T2G) (T2G)
+ The electronic state of the initial guess is 2-A1G.
+ Leave Link  401 at Fri Mar 29 13:52:37 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
+ Restricted open shell SCF:
+ Using DIIS extrapolation, IDIIS=  1040.
+ Integral symmetry usage will be decided dynamically.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2079030.
+ IVT=       23185 IEndB=       23185 NGot=    33554432 MDV=    33498006
+ LenX=    33498006 LenY=    33496340
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=    465 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+
+ Cycle   1  Pass 1  IDiag  1:
+ E=-0.495455813292184    
+ DIIS: error= 1.98D-02 at cycle   1 NSaved=   1.
+ NSaved= 1 IEnMin= 1 EnMin=-0.495455813292184     IErMin= 1 ErrMin= 1.98D-02
+ ErrMax= 1.98D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-03 BMatP= 2.40D-03
+ IDIUse=3 WtCom= 8.02D-01 WtEn= 1.98D-01
+ Coeff-Com:  0.100D+01
+ Coeff-En:   0.100D+01
+ Coeff:      0.100D+01
+ Gap=     0.434 Goal=   None    Shift=    0.000
+ GapD=    0.434 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
+ RMSDP=4.17D-03 MaxDP=1.12D-01              OVMax= 9.90D-02
+
+ Cycle   2  Pass 1  IDiag  1:
+ E=-0.499867424817851     Delta-E=       -0.004411611526 Rises=F Damp=F
+ DIIS: error= 3.92D-03 at cycle   2 NSaved=   2.
+ NSaved= 2 IEnMin= 2 EnMin=-0.499867424817851     IErMin= 2 ErrMin= 3.92D-03
+ ErrMax= 3.92D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-04 BMatP= 2.40D-03
+ IDIUse=3 WtCom= 9.61D-01 WtEn= 3.92D-02
+ Coeff-Com:  0.322D-02 0.997D+00
+ Coeff-En:   0.000D+00 0.100D+01
+ Coeff:      0.309D-02 0.997D+00
+ Gap=     0.412 Goal=   None    Shift=    0.000
+ RMSDP=7.59D-04 MaxDP=2.68D-02 DE=-4.41D-03 OVMax= 9.35D-03
+
+ Cycle   3  Pass 1  IDiag  1:
+ E=-0.499943349053807     Delta-E=       -0.000075924236 Rises=F Damp=F
+ DIIS: error= 5.47D-04 at cycle   3 NSaved=   3.
+ NSaved= 3 IEnMin= 3 EnMin=-0.499943349053807     IErMin= 3 ErrMin= 5.47D-04
+ ErrMax= 5.47D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-06 BMatP= 1.08D-04
+ IDIUse=3 WtCom= 9.95D-01 WtEn= 5.47D-03
+ Coeff-Com: -0.202D-01 0.164D-01 0.100D+01
+ Coeff-En:   0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.201D-01 0.163D-01 0.100D+01
+ Gap=     0.412 Goal=   None    Shift=    0.000
+ RMSDP=9.72D-05 MaxDP=2.69D-03 DE=-7.59D-05 OVMax= 2.25D-03
+
+ Cycle   4  Pass 1  IDiag  1:
+ E=-0.499945557866533     Delta-E=       -0.000002208813 Rises=F Damp=F
+ DIIS: error= 4.20D-05 at cycle   4 NSaved=   4.
+ NSaved= 4 IEnMin= 4 EnMin=-0.499945557866533     IErMin= 4 ErrMin= 4.20D-05
+ ErrMax= 4.20D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-09 BMatP= 1.49D-06
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.235D-02-0.743D-02-0.510D-01 0.106D+01
+ Coeff:      0.235D-02-0.743D-02-0.510D-01 0.106D+01
+ Gap=     0.412 Goal=   None    Shift=    0.000
+ RMSDP=8.63D-06 MaxDP=2.73D-04 DE=-2.21D-06 OVMax= 1.57D-04
+
+ Cycle   5  Pass 1  IDiag  1:
+ E=-0.499945568478928     Delta-E=       -0.000000010612 Rises=F Damp=F
+ DIIS: error= 2.62D-06 at cycle   5 NSaved=   5.
+ NSaved= 5 IEnMin= 5 EnMin=-0.499945568478928     IErMin= 5 ErrMin= 2.62D-06
+ ErrMax= 2.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-11 BMatP= 7.99D-09
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.420D-06 0.149D-04-0.311D-02 0.527D-01 0.950D+00
+ Coeff:      0.420D-06 0.149D-04-0.311D-02 0.527D-01 0.950D+00
+ Gap=     0.412 Goal=   None    Shift=    0.000
+ RMSDP=7.35D-07 MaxDP=2.23D-05 DE=-1.06D-08 OVMax= 1.47D-05
+
+ Cycle   6  Pass 1  IDiag  1:
+ E=-0.499945568582988     Delta-E=       -0.000000000104 Rises=F Damp=F
+ DIIS: error= 1.06D-09 at cycle   6 NSaved=   6.
+ NSaved= 6 IEnMin= 6 EnMin=-0.499945568582988     IErMin= 6 ErrMin= 1.06D-09
+ ErrMax= 1.06D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.22D-18 BMatP= 5.12D-11
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.135D-09-0.622D-08-0.458D-07 0.362D-06 0.407D-03 0.100D+01
+ Coeff:     -0.135D-09-0.622D-08-0.458D-07 0.362D-06 0.407D-03 0.100D+01
+ Gap=     0.412 Goal=   None    Shift=    0.000
+ RMSDP=2.96D-10 MaxDP=8.99D-09 DE=-1.04D-10 OVMax= 5.86D-09
+
+ SCF Done:  E(ROHF) = -0.499945568583     A.U. after    6 cycles
+            NFock=  6  Conv=0.30D-09     -V/T= 2.0000
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
+ <L.S>= 0.000000000000E+00
+ KE= 4.999447883225D-01 PE=-9.998903569055D-01 EE= 0.000000000000D+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.7500,   after     0.7500
+ Leave Link  502 at Fri Mar 29 13:52:38 2019, MaxMem=    33554432 cpu:         0.3
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
+ Windowed orbitals will be sorted by symmetry type.
+ GenMOA:  NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
+ FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
+ IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
+ Range of M.O.s used for correlation:     1    30
+ NBasis=    30 NAE=     1 NBE=     0 NFC=     0 NFV=     0
+ NROrb=     30 NOA=     1 NOB=     0 NVA=    29 NVB=    30
+ *** There is no correlation energy for this system ***
+ Singles contribution to E2=   -0.2923426524D-24
+ Leave Link  801 at Fri Mar 29 13:52:38 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
+ Open-shell transformation, MDV=    33554432 ITran=4 ISComp=2.
+ Semi-Direct transformation.
+ ModeAB=           2 MOrb=             1 LenV=      33326122
+ LASXX=         1695 LTotXX=        1695 LenRXX=        1695
+ LTotAB=        1996 MaxLAS=       18900 LenRXY=       18900
+ NonZer=       21420 LenScr=      720896 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=       741491
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=1 Pass  1:  I=   1 to   1.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ Spin components of T(2) and E(2):
+     alpha-alpha T2 =       0.0000000000D+00 E2=      0.0000000000D+00
+     alpha-beta  T2 =       0.0000000000D+00 E2=      0.0000000000D+00
+     beta-beta   T2 =       0.0000000000D+00 E2=      0.0000000000D+00
+ ANorm=    0.1000000000D+01
+ E2 =    -0.2923426524D-24 EUMP2 =    -0.49994556858299D+00
+ Leave Link  804 at Fri Mar 29 13:52:38 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
+ CIDS:  MDV=    33554432.
+ IFCWin=0 IBDFC=1 NFBD=     0     0 NFCmp=     0     0 NFFFC=     0     0
+ Using original routines for 1st iteration, S=T.
+ Using DD4UQ or CC4UQ for 2nd and later iterations.
+ Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2054083.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=    465 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ CCSD(T)
+ =======
+ Iterations=  50 Convergence= 0.100D-06
+ Iteration Nr.   1
+ **********************
+ Illegal file or unit passed to FileIO.
+ FileIO: IOper= 2 IFilNo(1)=     0 Len=           0 IPos=           0 Q=  139889894135152
+
+
+ dumping /fiocom/, unit = 1 NFiles =    85 SizExt =   4194304 WInBlk =     65536
+                   defal = F LstWrd =     6160384 FType=2 FMxFil=10000
+
+ Number              0             0             0             5             7            15
+ Base          4357701       4325376       5177344       4194304       4128768       4194441
+ End           4390912       4355064       6160384       4194441       4128859       4195999
+ End1          4390912       4355064       6160384       4194441       4128859       4195999
+ Wr Pntr       4357701       4325376       5177344       4194304       4128768       4195999
+ Rd Pntr       4357853       4325376       5177344       4194441       4128859       4195999
+ Length          33211         29688        983040           137            91          1558
+
+ Number             16            25            30           110           201           203
+ Base          4128859       3997696       4915200       4063232       4194304       4128768
+ End           4130764       3997725       4915229       4063261       4195999       4147668
+ End1          4130764       4063232       4980736       4128768       4259840       4194304
+ Wr Pntr       4128859       3997696       4915229       4063232       4194304       4128768
+ Rd Pntr       4130764       3997725       4915229       4063232       4194304       4128768
+ Length           1905            29            29            29          1695         18900
+
+ Number            501           502           503           507           508           514
+ Base           458752        720896        983040       1048576       2621440       2818048
+ End            459752        725046        983044       1048598       2621470       2818513
+ End1           524288        786432       1048576       1114112       2686976       2883584
+ Wr Pntr        458752        720896        983040       1048576       2621440       2818048
+ Rd Pntr        458752        720896        983040       1048576       2621470       2818048
+ Length           1000          4150             4            22            30           465
+
+ Number            515           516           517           518           520           521
+ Base          2752512       2686976       3014656       2949120       2424832       1638400
+ End           2754372       2688371       3014686       2950515       2424842       1638435
+ End1          2818048       2752512       3080192       3014656       2490368       1703936
+ Wr Pntr       2752512       2686976       3014656       2949120       2424832       1638400
+ Rd Pntr       2752512       2686976       3014656       2949120       2424832       1638400
+ Length           1860          1395            30          1395            10            35
+
+ Number            522           523           524           526           528           530
+ Base          3145728       3080192       3342336       3407872       3473408       3538944
+ End           3145788       3080252       3343236       3408772       3473873       3539409
+ End1          3211264       3145728       3407872       3473408       3538944       3604480
+ Wr Pntr       3145728       3080192       3342336       3407872       3473408       3538944
+ Rd Pntr       3145788       3080192       3342336       3407872       3473408       3538944
+ Length             60            60           900           900           465           465
+
+ Number            532           534           536           538           540           545
+ Base          3735552       3211264       3801088       3866624       3932160       4456448
+ End           3736017       3211729       3801553       3867089       3933060       4456476
+ End1          3801088       3276800       3866624       3932160       3997696       4521984
+ Wr Pntr       3735552       3211264       3801088       3866624       3932160       4456448
+ Rd Pntr       3735552       3211264       3801553       3867089       3932160       4456448
+ Length            465           465           465           465           900            28
+
+ Number            547           548           549           551           552           559
+ Base          4587520       4653056       4718592       1376256       1245184       1900544
+ End           4587580       4654856       4719492       1376294       1245203       1900546
+ End1          4653056       4718592       4784128       1441792       1310720       1966080
+ Wr Pntr       4587520       4653056       4718592       1376256       1245184       1900544
+ Rd Pntr       4587580       4653056       4718592       1376256       1245184       1900544
+ Length             60          1800           900            38            19             2
+
+ Number            561           562           563           564           565           569
+ Base          1441792       1179648       3604480       3670016       2162688       4390912
+ End           1441793       1185754       3604510       3670046       2163168       4390914
+ End1          1507328       1245184       3670016       3735552       2228224       4456448
+ Wr Pntr       1441792       1179648       3604480       3670016       2162688       4390912
+ Rd Pntr       1441792       1179648       3604480       3670016       2162688       4390912
+ Length              1          6106            30            30           480             2
+
+ Number            571           577           579           580           581           582
+ Base          4357236       2097152       1310720       1769472       1835008       2031616
+ End           4357701       2097204       1310728       1769992       1835600       2031706
+ End1          4357701       2162688       1376256       1835008       1900544       2097152
+ Wr Pntr       4357236       2097152       1310720       1769472       1835008       2031616
+ Rd Pntr       4357236       2097152       1310720       1769472       1835008       2031616
+ Length            465            52             8           520           592            90
+
+ Number            583           584           598           600           603           605
+ Base          1966080       2228224        786432       5111808       2490368       2555904
+ End           1966082       2228230        786434       5112878       2490369       2555905
+ End1          2031616       2293760        851968       5177344       2555904       2621440
+ Wr Pntr       1966080       2228224        786432       5111808       2490368       2555904
+ Rd Pntr       1966080       2228224        786432       5111808       2490368       2555904
+ Length              2             6             2          1070             1             1
+
+ Number            606           607           619           634           670           674
+ Base          3276800       4521984       2293760       4355064       1703936       1114112
+ End           3276860       4522044       2293957       4357236       1704140       1114153
+ End1          3342336       4587520       2359296       4357236       1769472       1179648
+ Wr Pntr       3276800       4521984       2293760       4355064       1703936       1114112
+ Rd Pntr       3276800       4521984       2293760       4357236       1703936       1114112
+ Length             60            60           197          2172           204            41
+
+ Number            685           694           695           698           752           760
+ Base          2883584       4784128       2359296       1572864       4849664       4259840
+ End           2884484       4784188       2359355       1572870       4849671       4261640
+ End1          2949120       4849664       2424832       1638400       4915200       4325376
+ Wr Pntr       2883584       4784128       2359296       1572864       4849664       4259840
+ Rd Pntr       2883584       4784128       2359296       1572864       4849671       4259840
+ Length            900            60            59             6             7          1800
+
+ Number            761           989           991           992           993           994
+ Base          1507328        524288        655360        589824        393216         65536
+ End           1507329        544288        661922        589833        393416         65566
+ End1          1572864        589824        720896        655360        458752        131072
+ Wr Pntr       1507328        524288        655360        589824        393216         65536
+ Rd Pntr       1507328        524288        655360        589824        393216         65536
+ Length              1         20000          6562             9           200            30
+
+ Number            995           996           997           998           999          1001
+ Base           327680        196608        262144        131072        851968       4980736
+ End            327700        196808        262236        131272        954472       4980807
+ End1           393216        262144        327680        196608        983040       5046272
+ Wr Pntr        327680        196608        262144        131272        851968       4980736
+ Rd Pntr        327680        196608        262144        131272        851968       4980736
+ Length             20           200            92           200        102504            71
+
+ Number           2999
+ Base          5046272
+ End           5046301
+ End1          5111808
+ Wr Pntr       5046301
+ Rd Pntr       5046301
+ Length             29
+
+
+ dumping /fiocom/, unit = 2 NFiles =     7 SizExt =   4194304 WInBlk =     65536
+                   defal = F LstWrd =      131072 FType=2 FMxFil=10000
+
+ Number              0           508           522           536           538           634
+ Base            68928         65536         65766         67998         68463         65826
+ End            131072         65566         65826         68463         68928         67998
+ End1           131072         65566         65826         68463         68928         67998
+ Wr Pntr         68928         65536         65766         67998         68463         65826
+ Rd Pntr         68928         65536         65766         67998         68463         65826
+ Length          62144            30            60           465           465          2172
+
+ Number            998
+ Base            65566
+ End             65766
+ End1            65766
+ Wr Pntr         65566
+ Rd Pntr         65566
+ Length            200
+
+
+ dumping /fiocom/, unit = 3 NFiles =     1 SizExt =    524288 WInBlk =     65536
+                   defal = T LstWrd =      131072 FType=2 FMxFil=10000
+
+ Number              0
+ Base            65536
+ End            131072
+ End1           131072
+ Wr Pntr         65536
+ Rd Pntr         65536
+ Length          65536
+ Error termination in NtrErr:
+ NtrErr Called from FileIO.
diff --git a/G09/Small_core/Atoms/v5z/Li.g09_zmat b/G09/Small_core/Atoms/v5z/Li.g09_zmat
new file mode 100644
index 0000000..e965a72
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/Li.g09_zmat
@@ -0,0 +1,2 @@
+0,2
+Li
diff --git a/G09/Small_core/Atoms/v5z/Li.inp b/G09/Small_core/Atoms/v5z/Li.inp
new file mode 100644
index 0000000..accb0f8
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/Li.inp
@@ -0,0 +1,10 @@
+%mem=100GB
+%nproc=24
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+
+G2
+
+0,2
+Li
+
+
diff --git a/G09/Small_core/Atoms/v5z/Li.out b/G09/Small_core/Atoms/v5z/Li.out
new file mode 100644
index 0000000..37679d7
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/Li.out
@@ -0,0 +1,2434 @@
+ Entering Gaussian System, Link 0=g09
+ Input=Li.inp
+ Output=Li.out
+ Initial command:
+ /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44192.inp" -scrdir="/mnt/beegfs/tmpdir/42184/"
+ Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID=     44193.
+  
+ Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
+            Gaussian, Inc.  All Rights Reserved.
+  
+ This is part of the Gaussian(R) 09 program.  It is based on
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+  
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+  
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+  
+ The following legend is applicable only to US Government
+ contracts under FAR:
+  
+                    RESTRICTED RIGHTS LEGEND
+  
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+  
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+  
+  
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+  
+
+ Cite this work as:
+ Gaussian 09, Revision D.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
+ G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
+ A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
+ M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
+ Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
+ J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
+ K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
+ K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
+ M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
+ V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
+ O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
+ R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
+ P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
+ O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
+ and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
+ 
+ ******************************************
+ Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
+                29-Mar-2019 
+ ******************************************
+ -------------------------------------------------------------
+ #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+ -------------------------------------------------------------
+ 1/38=1/1;
+ 2/12=2,17=6,18=5,40=1/2;
+ 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
+ 4//1;
+ 5/5=2,38=5/2;
+ 8/5=-1,6=4,9=120000,10=3/1,4;
+ 9/5=7,14=2/13;
+ 6/7=3/1;
+ 99/5=1,9=1/99;
+ Leave Link    1 at Fri Mar 29 13:52:39 2019, MaxMem=           0 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
+ --
+ G2
+ --
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 2
+ Li
+ 
+ NAtoms=      1 NQM=        1 NQMF=       0 NMMI=      0 NMMIF=      0
+                NMic=       0 NMicF=      0.
+                    Isotopes and Nuclear Properties:
+ (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
+  in nuclear magnetons)
+
+  Atom         1
+ IAtWgt=           7
+ AtmWgt=   7.0160045
+ NucSpn=           3
+ AtZEff=   0.0000000
+ NQMom=   -4.0100000
+ NMagM=    3.2564240
+ AtZNuc=   3.0000000
+ Leave Link  101 at Fri Mar 29 13:52:40 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
+                          Input orientation:                          
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          3           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Stoichiometry    Li(2)
+ Framework group  OH[O(Li)]
+ Deg. of freedom     0
+ Full point group                 OH      NOp  48
+ Largest Abelian subgroup         D2H     NOp   8
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:                         
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          3           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Leave Link  202 at Fri Mar 29 13:52:40 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
+ Standard basis: CC-pVQZ (5D, 7F)
+ Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
+ Ernie:  4 primitive shells out of 33 were deleted.
+ AO basis set (Overlap normalization):
+ Atom Li1      Shell     1 S   8     bf    1 -     1          0.000000000000          0.000000000000          0.000000000000
+      0.6601000000D+04  0.1534963359D-03
+      0.9897000000D+03  0.1189919425D-02
+      0.2257000000D+03  0.6164086158D-02
+      0.6429000000D+02  0.2499566437D-01
+      0.2118000000D+02  0.8150865025D-01
+      0.7724000000D+01  0.2084700247D+00
+      0.3003000000D+01  0.3876405408D+00
+      0.1212000000D+01  0.4220990342D+00
+ Atom Li1      Shell     2 S   6     bf    2 -     2          0.000000000000          0.000000000000          0.000000000000
+      0.6429000000D+02 -0.9040079530D-04
+      0.2118000000D+02 -0.1929584503D-02
+      0.7724000000D+01 -0.1208533263D-01
+      0.3003000000D+01 -0.6395278008D-01
+      0.1212000000D+01 -0.2564906978D+00
+      0.4930000000D+00 -0.7197275438D+00
+ Atom Li1      Shell     3 S   1     bf    3 -     3          0.000000000000          0.000000000000          0.000000000000
+      0.9515000000D-01  0.1000000000D+01
+ Atom Li1      Shell     4 S   1     bf    4 -     4          0.000000000000          0.000000000000          0.000000000000
+      0.4791000000D-01  0.1000000000D+01
+ Atom Li1      Shell     5 S   1     bf    5 -     5          0.000000000000          0.000000000000          0.000000000000
+      0.2220000000D-01  0.1000000000D+01
+ Atom Li1      Shell     6 P   3     bf    6 -     8          0.000000000000          0.000000000000          0.000000000000
+      0.6250000000D+01  0.3647646386D-01
+      0.1370000000D+01  0.2079632160D+00
+      0.3672000000D+00  0.8516629861D+00
+ Atom Li1      Shell     7 P   1     bf    9 -    11          0.000000000000          0.000000000000          0.000000000000
+      0.1192000000D+00  0.1000000000D+01
+ Atom Li1      Shell     8 P   1     bf   12 -    14          0.000000000000          0.000000000000          0.000000000000
+      0.4474000000D-01  0.1000000000D+01
+ Atom Li1      Shell     9 P   1     bf   15 -    17          0.000000000000          0.000000000000          0.000000000000
+      0.1795000000D-01  0.1000000000D+01
+ Atom Li1      Shell    10 D   1     bf   18 -    22          0.000000000000          0.000000000000          0.000000000000
+      0.3440000000D+00  0.1000000000D+01
+ Atom Li1      Shell    11 D   1     bf   23 -    27          0.000000000000          0.000000000000          0.000000000000
+      0.1530000000D+00  0.1000000000D+01
+ Atom Li1      Shell    12 D   1     bf   28 -    32          0.000000000000          0.000000000000          0.000000000000
+      0.6800000000D-01  0.1000000000D+01
+ Atom Li1      Shell    13 F   1     bf   33 -    39          0.000000000000          0.000000000000          0.000000000000
+      0.2460000000D+00  0.1000000000D+01
+ Atom Li1      Shell    14 F   1     bf   40 -    46          0.000000000000          0.000000000000          0.000000000000
+      0.1292000000D+00  0.1000000000D+01
+ Atom Li1      Shell    15 G   1     bf   47 -    55          0.000000000000          0.000000000000          0.000000000000
+      0.2380000000D+00  0.1000000000D+01
+ There are    20 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B1G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B2G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B3G symmetry.
+ There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
+ There are    10 symmetry adapted cartesian basis functions of B2U symmetry.
+ There are    10 symmetry adapted cartesian basis functions of B3U symmetry.
+ There are    14 symmetry adapted basis functions of AG  symmetry.
+ There are     5 symmetry adapted basis functions of B1G symmetry.
+ There are     5 symmetry adapted basis functions of B2G symmetry.
+ There are     5 symmetry adapted basis functions of B3G symmetry.
+ There are     2 symmetry adapted basis functions of AU  symmetry.
+ There are     8 symmetry adapted basis functions of B1U symmetry.
+ There are     8 symmetry adapted basis functions of B2U symmetry.
+ There are     8 symmetry adapted basis functions of B3U symmetry.
+    55 basis functions,    88 primitive gaussians,    70 cartesian basis functions
+     2 alpha electrons        1 beta electrons
+       nuclear repulsion energy         0.0000000000 Hartrees.
+ IExCor=    0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
+ ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
+ IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
+ NAtoms=    1 NActive=    1 NUniq=    1 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ Leave Link  301 at Fri Mar 29 13:52:40 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
+ NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
+         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
+ One-electron integrals computed using PRISM.
+ NBasis=    55 RedAO= T EigKep=  3.36D-02  NBF=    14     5     5     5     2     8     8     8
+ NBsUse=    55 1.00D-06 EigRej= -1.00D+00 NBFU=    14     5     5     5     2     8     8     8
+ Leave Link  302 at Fri Mar 29 13:52:40 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
+ DipDrv:  MaxL=1.
+ Leave Link  303 at Fri Mar 29 13:52:40 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
+ ExpMin= 1.80D-02 ExpMax= 6.60D+03 ExpMxC= 6.43D+01 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Harris En= -7.38813887455993    
+ JPrj=0 DoOrth=F DoCkMO=F.
+ Initial guess orbital symmetries:
+       Occupied  (A1G) (A1G)
+       Virtual   (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
+                 (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
+                 (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G)
+                 (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G)
+                 (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
+                 (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G)
+                 (T2G) (T2G) (EG) (EG) (A1G)
+ The electronic state of the initial guess is 2-A1G.
+ Leave Link  401 at Fri Mar 29 13:52:40 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
+ Restricted open shell SCF:
+ Using DIIS extrapolation, IDIIS=  1040.
+ Integral symmetry usage will be decided dynamically.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5757962.
+ IVT=       34895 IEndB=       34895 NGot=    33554432 MDV=    33204941
+ LenX=    33204941 LenY=    33199600
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1540 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+
+ Cycle   1  Pass 1  IDiag  1:
+ E= -7.42914043472551    
+ DIIS: error= 2.20D-02 at cycle   1 NSaved=   1.
+ NSaved= 1 IEnMin= 1 EnMin= -7.42914043472551     IErMin= 1 ErrMin= 2.20D-02
+ ErrMax= 2.20D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-03 BMatP= 5.76D-03
+ IDIUse=3 WtCom= 7.80D-01 WtEn= 2.20D-01
+ Coeff-Com:  0.100D+01
+ Coeff-En:   0.100D+01
+ Coeff:      0.100D+01
+ Gap=     0.103 Goal=   None    Shift=    0.000
+ GapD=    0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
+ Damping current iteration by 5.00D-01
+ RMSDP=1.32D-03 MaxDP=3.35D-02              OVMax= 1.64D-02
+
+ Cycle   2  Pass 1  IDiag  1:
+ E= -7.43082377350320     Delta-E=       -0.001683338778 Rises=F Damp=T
+ DIIS: error= 1.14D-02 at cycle   2 NSaved=   2.
+ NSaved= 2 IEnMin= 2 EnMin= -7.43082377350320     IErMin= 2 ErrMin= 1.14D-02
+ ErrMax= 1.14D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-03 BMatP= 5.76D-03
+ IDIUse=3 WtCom= 8.86D-01 WtEn= 1.14D-01
+ Coeff-Com: -0.113D+01 0.213D+01
+ Coeff-En:   0.000D+00 0.100D+01
+ Coeff:     -0.100D+01 0.200D+01
+ Gap=     0.079 Goal=   None    Shift=    0.000
+ RMSDP=1.14D-03 MaxDP=4.91D-02 DE=-1.68D-03 OVMax= 1.72D-02
+
+ Cycle   3  Pass 1  IDiag  1:
+ E= -7.43266091752588     Delta-E=       -0.001837144023 Rises=F Damp=F
+ DIIS: error= 7.54D-04 at cycle   3 NSaved=   3.
+ NSaved= 3 IEnMin= 3 EnMin= -7.43266091752588     IErMin= 3 ErrMin= 7.54D-04
+ ErrMax= 7.54D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-06 BMatP= 1.63D-03
+ IDIUse=3 WtCom= 9.92D-01 WtEn= 7.54D-03
+ Coeff-Com: -0.453D+00 0.838D+00 0.615D+00
+ Coeff-En:   0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.450D+00 0.832D+00 0.618D+00
+ Gap=     0.079 Goal=   None    Shift=    0.000
+ RMSDP=5.40D-04 MaxDP=3.29D-02 DE=-1.84D-03 OVMax= 9.76D-03
+
+ Cycle   4  Pass 1  IDiag  1:
+ E= -7.43269053717875     Delta-E=       -0.000029619653 Rises=F Damp=F
+ DIIS: error= 2.72D-04 at cycle   4 NSaved=   4.
+ NSaved= 4 IEnMin= 4 EnMin= -7.43269053717875     IErMin= 4 ErrMin= 2.72D-04
+ ErrMax= 2.72D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-07 BMatP= 6.01D-06
+ IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03
+ Coeff-Com: -0.629D-01 0.120D+00-0.419D+00 0.136D+01
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.627D-01 0.119D+00-0.418D+00 0.136D+01
+ Gap=     0.079 Goal=   None    Shift=    0.000
+ RMSDP=1.67D-04 MaxDP=8.92D-03 DE=-2.96D-05 OVMax= 4.41D-03
+
+ Cycle   5  Pass 1  IDiag  1:
+ E= -7.43269496273782     Delta-E=       -0.000004425559 Rises=F Damp=F
+ DIIS: error= 5.13D-05 at cycle   5 NSaved=   5.
+ NSaved= 5 IEnMin= 5 EnMin= -7.43269496273782     IErMin= 5 ErrMin= 5.13D-05
+ ErrMax= 5.13D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-08 BMatP= 8.16D-07
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.144D-01 0.274D-01 0.256D-01-0.258D+00 0.122D+01
+ Coeff:     -0.144D-01 0.274D-01 0.256D-01-0.258D+00 0.122D+01
+ Gap=     0.079 Goal=   None    Shift=    0.000
+ RMSDP=2.76D-05 MaxDP=1.27D-03 DE=-4.43D-06 OVMax= 8.52D-04
+
+ Cycle   6  Pass 1  IDiag  1:
+ E= -7.43269512265423     Delta-E=       -0.000000159916 Rises=F Damp=F
+ DIIS: error= 9.56D-06 at cycle   6 NSaved=   6.
+ NSaved= 6 IEnMin= 6 EnMin= -7.43269512265423     IErMin= 6 ErrMin= 9.56D-06
+ ErrMax= 9.56D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-10 BMatP= 2.63D-08
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.601D-03 0.112D-02-0.287D-02-0.986D-02-0.107D+00 0.112D+01
+ Coeff:     -0.601D-03 0.112D-02-0.287D-02-0.986D-02-0.107D+00 0.112D+01
+ Gap=     0.079 Goal=   None    Shift=    0.000
+ RMSDP=7.04D-06 MaxDP=3.72D-04 DE=-1.60D-07 OVMax= 1.88D-04
+
+ Cycle   7  Pass 1  IDiag  1:
+ E= -7.43269512829637     Delta-E=       -0.000000005642 Rises=F Damp=F
+ DIIS: error= 3.49D-07 at cycle   7 NSaved=   7.
+ NSaved= 7 IEnMin= 7 EnMin= -7.43269512829637     IErMin= 7 ErrMin= 3.49D-07
+ ErrMax= 3.49D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-12 BMatP= 9.00D-10
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.381D-04 0.716D-04 0.222D-03-0.591D-03 0.751D-02-0.776D-01
+ Coeff-Com:  0.107D+01
+ Coeff:     -0.381D-04 0.716D-04 0.222D-03-0.591D-03 0.751D-02-0.776D-01
+ Coeff:      0.107D+01
+ Gap=     0.079 Goal=   None    Shift=    0.000
+ RMSDP=2.49D-07 MaxDP=1.30D-05 DE=-5.64D-09 OVMax= 6.80D-06
+
+ Cycle   8  Pass 1  IDiag  1:
+ E= -7.43269512830422     Delta-E=       -0.000000000008 Rises=F Damp=F
+ DIIS: error= 2.39D-08 at cycle   8 NSaved=   8.
+ NSaved= 8 IEnMin= 8 EnMin= -7.43269512830422     IErMin= 8 ErrMin= 2.39D-08
+ ErrMax= 2.39D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-15 BMatP= 1.29D-12
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.217D-06-0.275D-06-0.288D-05 0.245D-04 0.183D-03-0.211D-02
+ Coeff-Com: -0.593D-01 0.106D+01
+ Coeff:      0.217D-06-0.275D-06-0.288D-05 0.245D-04 0.183D-03-0.211D-02
+ Coeff:     -0.593D-01 0.106D+01
+ Gap=     0.079 Goal=   None    Shift=    0.000
+ RMSDP=2.09D-08 MaxDP=1.15D-06 DE=-7.85D-12 OVMax= 5.31D-07
+
+ Cycle   9  Pass 1  IDiag  1:
+ E= -7.43269512830426     Delta-E=        0.000000000000 Rises=F Damp=F
+ DIIS: error= 9.98D-11 at cycle   9 NSaved=   9.
+ NSaved= 9 IEnMin= 9 EnMin= -7.43269512830426     IErMin= 9 ErrMin= 9.98D-11
+ ErrMax= 9.98D-11  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-20 BMatP= 6.34D-15
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.275D-08-0.395D-08 0.109D-06-0.756D-06 0.445D-05-0.326D-04
+ Coeff-Com:  0.840D-03-0.109D-03 0.999D+00
+ Coeff:      0.275D-08-0.395D-08 0.109D-06-0.756D-06 0.445D-05-0.326D-04
+ Coeff:      0.840D-03-0.109D-03 0.999D+00
+ Gap=     0.079 Goal=   None    Shift=    0.000
+ RMSDP=6.72D-11 MaxDP=3.39D-09 DE=-4.09D-14 OVMax= 1.90D-09
+
+ SCF Done:  E(ROHF) =  -7.43269512830     A.U. after    9 cycles
+            NFock=  9  Conv=0.67D-10     -V/T= 2.0000
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
+ <L.S>= 0.000000000000E+00
+ KE= 7.432714474867D+00 PE=-1.714636070283D+01 EE= 2.280951099658D+00
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.7500,   after     0.7500
+ Leave Link  502 at Fri Mar 29 13:52:42 2019, MaxMem=    33554432 cpu:         1.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
+ Windowed orbitals will be sorted by symmetry type.
+ GenMOA:  NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
+ FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
+ IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
+ Range of M.O.s used for correlation:     1    55
+ NBasis=    55 NAE=     2 NBE=     1 NFC=     0 NFV=     0
+ NROrb=     55 NOA=     2 NOB=     1 NVA=    53 NVB=    54
+ Singles contribution to E2=   -0.1599718209D-04
+ Leave Link  801 at Fri Mar 29 13:52:42 2019, MaxMem=    33554432 cpu:         0.6
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
+ Open-shell transformation, MDV=    33554432 ITran=4 ISComp=2.
+ Semi-Direct transformation.
+ ModeAB=           2 MOrb=             2 LenV=      33218040
+ LASXX=        20664 LTotXX=       20664 LenRXX=       20664
+ LTotAB=       22585 MaxLAS=      273350 LenRXY=      273350
+ NonZer=      301070 LenScr=      786432 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      1080446
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=1 Pass  1:  I=   1 to   2.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ ModeAB=           2 MOrb=             1 LenV=      33218040
+ LASXX=        10447 LTotXX=       10447 LenRXX=       10447
+ LTotAB=       10503 MaxLAS=      136675 LenRXY=      136675
+ NonZer=      150535 LenScr=      720896 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=       868018
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=2 Pass  1:  I=   1 to   1.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ Spin components of T(2) and E(2):
+     alpha-alpha T2 =       0.8326508637D-04 E2=     -0.3262586610D-03
+     alpha-beta  T2 =       0.1693202915D-02 E2=     -0.1432141513D-01
+     beta-beta   T2 =       0.0000000000D+00 E2=      0.0000000000D+00
+ ANorm=    0.1000889573D+01
+ E2 =    -0.1466367097D-01 EUMP2 =    -0.74473587992744D+01
+ (S**2,0)=  0.75000D+00           (S**2,1)=  0.75000D+00
+ E(PUHF)=      -0.74326951283D+01        E(PMP2)=      -0.74473587993D+01
+ Leave Link  804 at Fri Mar 29 13:52:45 2019, MaxMem=    33554432 cpu:         2.3
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
+ CIDS:  MDV=    33554432.
+ IFCWin=0 IBDFC=1 NFBD=     0     0 NFCmp=     0     0 NFFFC=     0     0
+ Using original routines for 1st iteration, S=T.
+ Using DD4UQ or CC4UQ for 2nd and later iterations.
+ Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5706150.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1540 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ CCSD(T)
+ =======
+ Iterations=  50 Convergence= 0.100D-06
+ Iteration Nr.   1
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=         6
+ NAB=     2 NAA=     1 NBB=     0.
+ DD1Dir will call FoFMem   1 times, MxPair=         6
+ NAB=     2 NAA=     1 NBB=     0.
+ MP4(R+Q)=  0.20529474D-02
+ Maximum subspace dimension=  5
+ Norm of the A-vectors is  1.5543732D-04 conv= 1.00D-05.
+ RLE energy=       -0.0146380992
+ E3=       -0.20267973D-02        EROMP3=      -0.74493855965D+01
+ E4(SDQ)=  -0.33454339D-03        ROMP4(SDQ)=  -0.74497201399D+01
+ VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
+ DE(Corr)= -0.14638053E-01 E(Corr)=     -7.4473331811    
+ NORM(A)=   0.10008860D+01
+ Iteration Nr.   2
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=         6
+ NAB=     2 NAA=     1 NBB=     0.
+ Norm of the A-vectors is  1.0758134D-02 conv= 1.00D-05.
+ RLE energy=       -0.0155789110
+ DE(Corr)= -0.16660357E-01 E(CORR)=     -7.4493554849     Delta=-2.02D-03
+ NORM(A)=   0.10010060D+01
+ Iteration Nr.   3
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=         6
+ NAB=     2 NAA=     1 NBB=     0.
+ Norm of the A-vectors is  6.8741800D-03 conv= 1.00D-05.
+ RLE energy=       -0.0148781751
+ DE(Corr)= -0.16824394E-01 E(CORR)=     -7.4495195228     Delta=-1.64D-04
+ NORM(A)=   0.10009160D+01
+ Iteration Nr.   4
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=         6
+ NAB=     2 NAA=     1 NBB=     0.
+ Norm of the A-vectors is  9.7242740D-03 conv= 1.00D-05.
+ RLE energy=       -0.0163878202
+ DE(Corr)= -0.16703291E-01 E(CORR)=     -7.4493984195     Delta= 1.21D-04
+ NORM(A)=   0.10011277D+01
+ Iteration Nr.   5
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=         6
+ NAB=     2 NAA=     1 NBB=     0.
+ Norm of the A-vectors is  3.1374235D-03 conv= 1.00D-05.
+ RLE energy=       -0.0198714790
+ DE(Corr)= -0.16974638E-01 E(CORR)=     -7.4496697667     Delta=-2.71D-04
+ NORM(A)=   0.10017695D+01
+ Iteration Nr.   6
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=         6
+ NAB=     2 NAA=     1 NBB=     0.
+ Norm of the A-vectors is  1.2120719D-02 conv= 1.00D-05.
+ RLE energy=       -0.0171017120
+ DE(Corr)= -0.17599201E-01 E(CORR)=     -7.4502943291     Delta=-6.25D-04
+ NORM(A)=   0.10012428D+01
+ Iteration Nr.   7
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=         6
+ NAB=     2 NAA=     1 NBB=     0.
+ Norm of the A-vectors is  1.2849088D-05 conv= 1.00D-05.
+ RLE energy=       -0.0171030274
+ DE(Corr)= -0.17102757E-01 E(CORR)=     -7.4497978857     Delta= 4.96D-04
+ NORM(A)=   0.10012432D+01
+ Iteration Nr.   8
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=         6
+ NAB=     2 NAA=     1 NBB=     0.
+ Norm of the A-vectors is  1.7457832D-06 conv= 1.00D-05.
+ RLE energy=       -0.0171031167
+ DE(Corr)= -0.17103083E-01 E(CORR)=     -7.4497982112     Delta=-3.25D-07
+ NORM(A)=   0.10012432D+01
+ Iteration Nr.   9
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=         6
+ NAB=     2 NAA=     1 NBB=     0.
+ Norm of the A-vectors is  2.5143910D-07 conv= 1.00D-05.
+ RLE energy=       -0.0171031006
+ DE(Corr)= -0.17103105E-01 E(CORR)=     -7.4497982329     Delta=-2.17D-08
+ NORM(A)=   0.10012432D+01
+ CI/CC converged in    9 iterations to DelEn=-2.17D-08 Conv= 1.00D-07 ErrA1= 2.51D-07 Conv= 1.00D-05
+ Largest amplitude= 3.11D-02
+ Time for triples=        2.25 seconds.
+ T4(CCSD)= -0.29014140D-04
+ T5(CCSD)= -0.24333103D-07
+ CCSD(T)= -0.74498272713D+01
+ Discarding MO integrals.
+ Leave Link  913 at Fri Mar 29 13:53:23 2019, MaxMem=    33554432 cpu:         3.9
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
+ Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
+
+ **********************************************************************
+
+            Population analysis using the SCF density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+       Occupied  (A1G) (A1G)
+       Virtual   (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
+                 (EG) (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (A1G)
+                 (?A) (A2U) (?A) (?A) (?A) (?A) (?A) (EG) (T2G)
+                 (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (?B) (?B) (T2G)
+                 (?B) (?B) (?B) (?B) (T2G) (T2G) (?A) (A2U) (?A)
+                 (?A) (?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G)
+                 (A1G)
+ The electronic state is 2-A1G.
+ Alpha  occ. eigenvalues --   -2.48486  -0.19632
+ Alpha virt. eigenvalues --    0.01942   0.01942   0.01942   0.06561   0.08882
+ Alpha virt. eigenvalues --    0.08882   0.08882   0.18191   0.18191   0.18191
+ Alpha virt. eigenvalues --    0.18191   0.18191   0.31015   0.31015   0.31015
+ Alpha virt. eigenvalues --    0.32559   0.48395   0.48395   0.48395   0.48395
+ Alpha virt. eigenvalues --    0.48395   0.48395   0.48395   0.57458   0.57458
+ Alpha virt. eigenvalues --    0.57458   0.57458   0.57458   1.09301   1.09301
+ Alpha virt. eigenvalues --    1.09301   1.23421   1.23421   1.23421   1.23421
+ Alpha virt. eigenvalues --    1.23421   1.23421   1.23421   1.23421   1.23421
+ Alpha virt. eigenvalues --    1.32707   1.32707   1.32707   1.32707   1.32707
+ Alpha virt. eigenvalues --    1.32707   1.32707   1.50255   1.50255   1.50255
+ Alpha virt. eigenvalues --    1.50255   1.50255   2.97398
+     Molecular Orbital Coefficients:
+                           1         2         3         4         5
+                       (A1G)--O  (A1G)--O  (T1U)--V  (T1U)--V  (T1U)--V
+     Eigenvalues --    -2.48486  -0.19632   0.01942   0.01942   0.01942
+   1 1   Li 1S          0.76702  -0.12021   0.00000   0.00000   0.00000
+   2        2S         -0.27361   0.16824   0.00000   0.00000   0.00000
+   3        3S          0.00999   0.27661   0.00000   0.00000   0.00000
+   4        4S         -0.00540   0.54955   0.00000   0.00000   0.00000
+   5        5S          0.00170   0.27738   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.02090
+   7        6PY         0.00000   0.00000   0.00000   0.02090   0.00000
+   8        6PZ         0.00000   0.00000   0.02090   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.16036
+  10        7PY         0.00000   0.00000   0.00000   0.16036   0.00000
+  11        7PZ         0.00000   0.00000   0.16036   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000  -0.13986
+  13        8PY         0.00000   0.00000   0.00000  -0.13986   0.00000
+  14        8PZ         0.00000   0.00000  -0.13986   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   1.04031
+  16        9PY         0.00000   0.00000   0.00000   1.04031   0.00000
+  17        9PZ         0.00000   0.00000   1.04031   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                           6         7         8         9        10
+                       (A1G)--V  (T1U)--V  (T1U)--V  (T1U)--V  (T2G)--V
+     Eigenvalues --     0.06561   0.08882   0.08882   0.08882   0.18191
+   1 1   Li 1S         -0.06735   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.03713   0.00000   0.00000   0.00000   0.00000
+   3        3S         -0.82100   0.00000   0.00000   0.00000   0.00000
+   4        4S          3.31943   0.00000   0.00000   0.00000   0.00000
+   5        5S         -2.76023   0.00000   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.09962   0.00000
+   7        6PY         0.00000   0.00000   0.09962   0.00000   0.00000
+   8        6PZ         0.00000   0.09962   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000  -0.07137   0.00000
+  10        7PY         0.00000   0.00000  -0.07137   0.00000   0.00000
+  11        7PZ         0.00000  -0.07137   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   1.61728   0.00000
+  13        8PY         0.00000   0.00000   1.61728   0.00000   0.00000
+  14        8PZ         0.00000   1.61728   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000  -1.27948   0.00000
+  16        9PY         0.00000   0.00000  -1.27948   0.00000   0.00000
+  17        9PZ         0.00000  -1.27948   0.00000   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.12027
+  23       11D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000  -0.42566
+  28       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   1.25891
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          11        12        13        14        15
+                        (EG)--V  (T2G)--V   (EG)--V  (T2G)--V  (T1U)--V
+     Eigenvalues --     0.18191   0.18191   0.18191   0.18191   0.31015
+   1 1   Li 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000  -0.07519
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000  -1.64713
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   1.99351
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000  -0.82117
+  18       10D 0        0.09456   0.00000   0.07432   0.00000   0.00000
+  19       10D+1        0.00000   0.12027   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.12027   0.00000
+  21       10D+2       -0.07432   0.00000   0.09456   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0       -0.33467   0.00000  -0.26302   0.00000   0.00000
+  24       11D+1        0.00000  -0.42566   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000  -0.42566   0.00000
+  26       11D+2        0.26302   0.00000  -0.33467   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.98981   0.00000   0.77790   0.00000   0.00000
+  29       12D+1        0.00000   1.25891   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   1.25891   0.00000
+  31       12D+2       -0.77790   0.00000   0.98981   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          16        17        18        19        20
+                       (T1U)--V  (T1U)--V  (A1G)--V      V     (A2U)--V
+     Eigenvalues --     0.31015   0.31015   0.32559   0.48395   0.48395
+   1 1   Li 1S          0.00000   0.00000   0.12758   0.00000   0.00000
+   2        2S          0.00000   0.00000  -0.44592   0.00000   0.00000
+   3        3S          0.00000   0.00000  -4.29411   0.00000   0.00000
+   4        4S          0.00000   0.00000   5.66285   0.00000   0.00000
+   5        5S          0.00000   0.00000  -2.10081   0.00000   0.00000
+   6        6PX         0.00000  -0.07519   0.00000   0.00000   0.00000
+   7        6PY        -0.07519   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000  -1.64713   0.00000   0.00000   0.00000
+  10        7PY        -1.64713   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   1.99351   0.00000   0.00000   0.00000
+  13        8PY         1.99351   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  16        9PY        -0.82117   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   1.28447
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+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
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+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          21        22        23        24        25
+                           V         V         V         V         V
+     Eigenvalues --     0.48395   0.48395   0.48395   0.48395   0.48395
+   1 1   Li 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  35       13F-1        0.00000  -0.23420  -0.31720   0.00000   0.00000
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+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3       -0.38746   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000  -0.31720   0.23420   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   1.28443  -0.01046
+  41       14F+1       -0.23814   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.76295   1.03333   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.01046   1.28443
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        1.26220   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   1.03333  -0.76295   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          26        27        28        29        30
+                        (EG)--V  (T2G)--V  (T2G)--V  (T2G)--V   (EG)--V
+     Eigenvalues --     0.57458   0.57458   0.57458   0.57458   0.57458
+   1 1   Li 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  20       10D-1        0.00000   0.00000   0.00000  -0.28617   0.00000
+  21       10D+2       -0.27077   0.00000   0.00000   0.00000   0.09263
+  22       10D-2        0.00000  -0.28617   0.00000   0.00000   0.00000
+  23       11D 0        0.58362   0.00000   0.00000   0.00000   1.70591
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+  25       11D-1        0.00000   0.00000   0.00000   1.80298   0.00000
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+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          31        32        33        34        35
+                       (T1U)--V  (T1U)--V  (T1U)--V      V         V
+     Eigenvalues --     1.09301   1.09301   1.09301   1.23421   1.23421
+   1 1   Li 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6PX         0.00000  -1.42997   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000  -1.42997   0.00000   0.00000
+   8        6PZ        -1.42997   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   1.68867   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   1.68867   0.00000   0.00000
+  11        7PZ         1.68867   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000  -1.14263   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000  -1.14263   0.00000   0.00000
+  14        8PZ        -1.14263   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.41125   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.41125   0.00000   0.00000
+  17        9PZ         0.41125   0.00000   0.00000   0.00000   0.00000
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+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000  -0.31804   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00001
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.94808   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   1.00000
+                          36        37        38        39        40
+                       (T2G)--V      V         V         V         V
+     Eigenvalues --     1.23421   1.23421   1.23421   1.23421   1.23421
+   1 1   Li 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000   0.00000
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+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0       -0.43778   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.04190   0.00000   0.99912   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.94808
+  50       15G+2        0.10679   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   1.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.99912   0.00000  -0.04190   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.31804
+  54       15G+4        0.89272   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000  -0.00001   0.00000   0.00000
+                          41        42        43        44        45
+                       (T2G)--V  (T2G)--V      V     (A2U)--V      V
+     Eigenvalues --     1.23421   1.23421   1.32707   1.32707   1.32707
+   1 1   Li 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   1.56683   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000  -0.07229
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   1.60086   0.00000
+  38       13F+3        0.00000   0.00000   0.32832   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   1.59923
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000  -1.01164   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.04667
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000  -1.03361   0.00000
+  45       14F+3        0.00000   0.00000  -0.21198   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000  -1.03256
+  47       15G 0        0.06851   0.89647   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.99400  -0.02382   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4       -0.08531   0.44247   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          46        47        48        49        50
+                           V         V         V         V      (EG)--V
+     Eigenvalues --     1.32707   1.32707   1.32707   1.32707   1.50255
+   1 1   Li 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000  -0.65871
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   1.62020
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000   0.65331
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000  -1.60693
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.00000  -0.24821
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.61050
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   1.60085  -0.00498   0.00000
+  34       13F+1       -0.32832   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   1.59923   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00498   1.60085   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        1.56683   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.07229   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000  -1.03361   0.00322   0.00000
+  41       14F+1        0.21198   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000  -1.03256   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000  -0.00322  -1.03361   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3       -1.01164   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000  -0.04667   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          51        52        53        54        55
+                        (EG)--V  (T2G)--V  (T2G)--V  (T2G)--V  (A1G)--V
+     Eigenvalues --     1.50255   1.50255   1.50255   1.50255   2.97398
+   1 1   Li 1S          0.00000   0.00000   0.00000   0.00000   1.67417
+   2        2S          0.00000   0.00000   0.00000   0.00000   2.36983
+   3        3S          0.00000   0.00000   0.00000   0.00000   2.47767
+   4        4S          0.00000   0.00000   0.00000   0.00000  -2.40284
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.79643
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10D 0        1.62020   0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   1.74899   0.00000   0.00000
+  20       10D-1        0.00000   1.74899   0.00000   0.00000   0.00000
+  21       10D+2        0.65871   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   1.74899   0.00000
+  23       11D 0       -1.60693   0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000  -1.73466   0.00000   0.00000
+  25       11D-1        0.00000  -1.73466   0.00000   0.00000   0.00000
+  26       11D+2       -0.65331   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000  -1.73466   0.00000
+  28       12D 0        0.61050   0.00000   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.65903   0.00000   0.00000
+  30       12D-1        0.00000   0.65903   0.00000   0.00000   0.00000
+  31       12D+2        0.24821   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.65903   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+     Alpha Density Matrix:
+                           1         2         3         4         5
+   1 1   Li 1S          0.60277
+   2        2S         -0.23009   0.10317
+   3        3S         -0.02559   0.04380   0.07661
+   4        4S         -0.07020   0.09394   0.15196   0.30203
+   5        5S         -0.03204   0.04620   0.07674   0.15243   0.07695
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                           6         7         8         9        10
+   6        6PX         0.00000
+   7        6PY         0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
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+   2        2S          0.34766   0.17803
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+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          36        37        38        39        40
+  36       13F+2        0.00000
+  37       13F-2        0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          41        42        43        44        45
+  41       14F+1        0.00000
+  42       14F-1        0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          46        47        48        49        50
+  46       14F-3        0.00000
+  47       15G 0        0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          51        52        53        54        55
+  51       15G-2        0.00000
+  52       15G+3        0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+     Gross orbital populations:
+                         Total     Alpha     Beta      Spin
+   1 1   Li 1S          1.51899   0.76338   0.75562   0.00776
+   2        2S          0.45608   0.21429   0.24179  -0.02751
+   3        3S          0.24130   0.23768   0.00362   0.23406
+   4        4S          0.52994   0.53120  -0.00126   0.53246
+   5        5S          0.25369   0.25346   0.00023   0.25322
+   6        6PX         0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000
+          Condensed to atoms (all electrons):
+               1
+     1  Li   3.000000
+          Atomic-Atomic Spin Densities.
+               1
+     1  Li   1.000000
+ Mulliken charges and spin densities:
+               1          2
+     1  Li   0.000000   1.000000
+ Sum of Mulliken charges =   0.00000   1.00000
+ Mulliken charges and spin densities with hydrogens summed into heavy atoms:
+               1          2
+     1  Li   0.000000   1.000000
+ Electronic spatial extent (au):  <R**2>=             18.6284
+ Charge=              0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=             -8.3519   YY=             -8.3519   ZZ=             -8.3519
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=              0.0000   YY=              0.0000   ZZ=              0.0000
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
+  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
+  YYZ=              0.0000  XYZ=              0.0000
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=            -42.6364 YYYY=            -42.6364 ZZZZ=            -42.6364 XXXY=              0.0000
+ XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
+ ZZZY=              0.0000 XXYY=            -14.2121 XXZZ=            -14.2121 YYZZ=            -14.2121
+ XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
+ N-N= 0.000000000000D+00 E-N=-1.714636070206D+01  KE= 7.432714474867D+00
+ Symmetry AG   KE= 7.432714474867D+00
+ Symmetry B1G  KE= 8.247684822883D-62
+ Symmetry B2G  KE= 7.451203067924D-62
+ Symmetry B3G  KE= 1.016406039566D-61
+ Symmetry AU   KE= 0.000000000000D+00
+ Symmetry B1U  KE= 0.000000000000D+00
+ Symmetry B2U  KE= 0.000000000000D+00
+ Symmetry B3U  KE= 0.000000000000D+00
+ Orbital energies and kinetic energies (alpha):
+                                 1                 2
+   1         (A1G)--O         -2.484864          3.611931
+   2         (A1G)--O         -0.196318          0.208852
+   3         (T1U)--V          0.019422          0.050713
+   4         (T1U)--V          0.019422          0.050713
+   5         (T1U)--V          0.019422          0.050713
+   6         (A1G)--V          0.065614          0.115502
+   7         (T1U)--V          0.088819          0.162085
+   8         (T1U)--V          0.088819          0.162085
+   9         (T1U)--V          0.088819          0.162085
+  10         (T2G)--V          0.181907          0.209807
+  11         (EG)--V           0.181907          0.209807
+  12         (T2G)--V          0.181907          0.209807
+  13         (EG)--V           0.181907          0.209807
+  14         (T2G)--V          0.181907          0.209807
+  15         (T1U)--V          0.310150          0.461705
+  16         (T1U)--V          0.310150          0.461705
+  17         (T1U)--V          0.310150          0.461705
+  18         (A1G)--V          0.325590          0.624901
+  19         V                 0.483951          0.517358
+  20         (A2U)--V          0.483951          0.517358
+  21         V                 0.483951          0.517358
+  22         V                 0.483951          0.517358
+  23         V                 0.483951          0.517358
+  24         V                 0.483951          0.517358
+  25         V                 0.483951          0.517358
+  26         (EG)--V           0.574581          0.660392
+  27         (T2G)--V          0.574581          0.660392
+  28         (T2G)--V          0.574581          0.660392
+  29         (T2G)--V          0.574581          0.660392
+  30         (EG)--V           0.574581          0.660392
+  31         (T1U)--V          1.093015          1.763477
+  32         (T1U)--V          1.093015          1.763477
+  33         (T1U)--V          1.093015          1.763477
+  34         V                 1.234214          1.309000
+  35         V                 1.234214          1.309000
+  36         (T2G)--V          1.234214          1.309000
+  37         V                 1.234214          1.309000
+  38         V                 1.234214          1.309000
+  39         V                 1.234214          1.309000
+  40         V                 1.234214          1.309000
+  41         (T2G)--V          1.234214          1.309000
+  42         (T2G)--V          1.234214          1.309000
+  43         V                 1.327073          1.452176
+  44         (A2U)--V          1.327073          1.452176
+  45         V                 1.327073          1.452176
+  46         V                 1.327073          1.452176
+  47         V                 1.327073          1.452176
+  48         V                 1.327073          1.452176
+  49         V                 1.327073          1.452176
+  50         (EG)--V           1.502545          1.750727
+  51         (EG)--V           1.502545          1.750727
+  52         (T2G)--V          1.502545          1.750727
+  53         (T2G)--V          1.502545          1.750727
+  54         (T2G)--V          1.502545          1.750727
+  55         (A1G)--V          2.973981          7.528149
+ Total kinetic energy from orbitals= 7.641566932254D+00
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  Li(7)              0.16323     283.57602     101.18697      94.59078
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     1 Li(7)  Bbb     0.0000     0.000     0.000     0.000  0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+ 
+
+ ---------------------------------------------------------------------------------
+
+ No NMR shielding tensors so no spin-rotation constants.
+ Leave Link  601 at Fri Mar 29 13:53:24 2019, MaxMem=    33554432 cpu:         0.3
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
+ 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Li1(2)\LOOS\29-Mar-2019
+ \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\
+ \0,2\Li\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-7.4326951\MP2=-7.447
+ 3588\MP3=-7.4493856\PUHF=-7.4326951\PMP2-0=-7.4473588\MP4SDQ=-7.449720
+ 1\CCSD=-7.4497982\CCSD(T)=-7.4498273\RMSD=6.716e-11\PG=OH [O(Li1)]\\@
+
+
+ THE FIRST AND LAST THING REQUIRED OF GENIUS IS THE LOVE OF TRUTH.
+
+                          -- GOETHE
+ Job cpu time:       0 days  0 hours  0 minutes  9.1 seconds.
+ File lengths (MBytes):  RWF=     83 Int=      0 D2E=      0 Chk=      1 Scr=      1
+ Normal termination of Gaussian 09 at Fri Mar 29 13:53:24 2019.
diff --git a/G09/Small_core/Atoms/v5z/Mg.g09_zmat b/G09/Small_core/Atoms/v5z/Mg.g09_zmat
new file mode 100644
index 0000000..2d715bb
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/Mg.g09_zmat
@@ -0,0 +1,2 @@
+0,1
+Mg
diff --git a/G09/Small_core/Atoms/v5z/Mg.inp b/G09/Small_core/Atoms/v5z/Mg.inp
new file mode 100644
index 0000000..ec42978
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/Mg.inp
@@ -0,0 +1,10 @@
+%mem=100GB
+%nproc=24
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+
+G2
+
+0,1
+Mg
+
+
diff --git a/G09/Small_core/Atoms/v5z/Mg.out b/G09/Small_core/Atoms/v5z/Mg.out
new file mode 100644
index 0000000..a75f87b
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/Mg.out
@@ -0,0 +1,2733 @@
+ Entering Gaussian System, Link 0=g09
+ Input=Mg.inp
+ Output=Mg.out
+ Initial command:
+ /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44196.inp" -scrdir="/mnt/beegfs/tmpdir/42184/"
+ Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID=     44197.
+  
+ Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
+            Gaussian, Inc.  All Rights Reserved.
+  
+ This is part of the Gaussian(R) 09 program.  It is based on
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+  
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+  
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+  
+ The following legend is applicable only to US Government
+ contracts under FAR:
+  
+                    RESTRICTED RIGHTS LEGEND
+  
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+  
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+  
+  
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+  
+
+ Cite this work as:
+ Gaussian 09, Revision D.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
+ G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
+ A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
+ M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
+ Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
+ J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
+ K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
+ K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
+ M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
+ V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
+ O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
+ R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
+ P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
+ O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
+ and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
+ 
+ ******************************************
+ Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
+                29-Mar-2019 
+ ******************************************
+ -------------------------------------------------------------
+ #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+ -------------------------------------------------------------
+ 1/38=1/1;
+ 2/12=2,17=6,18=5,40=1/2;
+ 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
+ 4//1;
+ 5/5=2,38=5/2;
+ 8/5=-1,6=4,9=120000,10=3/1,4;
+ 9/5=7,14=2/13;
+ 6/7=3/1;
+ 99/5=1,9=1/99;
+ Leave Link    1 at Fri Mar 29 13:53:24 2019, MaxMem=           0 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
+ --
+ G2
+ --
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 1
+ Mg
+ 
+ NAtoms=      1 NQM=        1 NQMF=       0 NMMI=      0 NMMIF=      0
+                NMic=       0 NMicF=      0.
+                    Isotopes and Nuclear Properties:
+ (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
+  in nuclear magnetons)
+
+  Atom         1
+ IAtWgt=          24
+ AtmWgt=  23.9850450
+ NucSpn=           0
+ AtZEff=   0.0000000
+ NQMom=    0.0000000
+ NMagM=    0.0000000
+ AtZNuc=  12.0000000
+ Leave Link  101 at Fri Mar 29 13:53:25 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
+                          Input orientation:                          
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1         12           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Stoichiometry    Mg
+ Framework group  OH[O(Mg)]
+ Deg. of freedom     0
+ Full point group                 OH      NOp  48
+ Largest Abelian subgroup         D2H     NOp   8
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:                         
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1         12           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Leave Link  202 at Fri Mar 29 13:53:25 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
+ Standard basis: CC-pVQZ (5D, 7F)
+ Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
+ Ernie:  16 primitive shells out of 69 were deleted.
+ AO basis set (Overlap normalization):
+ Atom Mg1      Shell     1 S  11     bf    1 -     1          0.000000000000          0.000000000000          0.000000000000
+      0.3276000000D+06  0.3094645085D-04
+      0.4905000000D+05  0.2408432214D-03
+      0.1115000000D+05  0.1266008491D-02
+      0.3152000000D+04  0.5331116901D-02
+      0.1025000000D+04  0.1906771610D-01
+      0.3688000000D+03  0.5877591840D-01
+      0.1432000000D+03  0.1513616746D+00
+      0.5896000000D+02  0.3004785585D+00
+      0.2540000000D+02  0.3806106749D+00
+      0.1115000000D+02  0.2131135696D+00
+      0.4004000000D+01  0.2432487811D-01
+ Atom Mg1      Shell     2 S   9     bf    2 -     2          0.000000000000          0.000000000000          0.000000000000
+      0.3152000000D+04  0.4981745837D-05
+      0.1025000000D+04 -0.1084242604D-03
+      0.3688000000D+03 -0.7029337281D-03
+      0.1432000000D+03 -0.6258399454D-02
+      0.5896000000D+02 -0.2819860231D-01
+      0.2540000000D+02 -0.1051657802D+00
+      0.1115000000D+02 -0.1094347137D+00
+      0.4004000000D+01  0.3652587646D+00
+      0.1701000000D+01  0.7711177920D+00
+ Atom Mg1      Shell     3 S   6     bf    3 -     3          0.000000000000          0.000000000000          0.000000000000
+      0.5896000000D+02  0.1824481055D-03
+      0.2540000000D+02  0.1569676787D-02
+      0.1115000000D+02  0.4245389472D-02
+      0.4004000000D+01 -0.2797585976D-01
+      0.1701000000D+01 -0.2168979295D+00
+      0.7060000000D+00 -0.7885813220D+00
+ Atom Mg1      Shell     4 S   1     bf    4 -     4          0.000000000000          0.000000000000          0.000000000000
+      0.1410000000D+00  0.1000000000D+01
+ Atom Mg1      Shell     5 S   1     bf    5 -     5          0.000000000000          0.000000000000          0.000000000000
+      0.6808000000D-01  0.1000000000D+01
+ Atom Mg1      Shell     6 S   1     bf    6 -     6          0.000000000000          0.000000000000          0.000000000000
+      0.3063000000D-01  0.1000000000D+01
+ Atom Mg1      Shell     7 P   8     bf    7 -     9          0.000000000000          0.000000000000          0.000000000000
+      0.5396000000D+03  0.8325540532D-03
+      0.1279000000D+03  0.6880001035D-02
+      0.4102000000D+02  0.3372489015D-01
+      0.1525000000D+02  0.1141551485D+00
+      0.6166000000D+01  0.2588807792D+00
+      0.2561000000D+01  0.3839963915D+00
+      0.1060000000D+01  0.3336653644D+00
+      0.4176000000D+00  0.1096325847D+00
+ Atom Mg1      Shell     8 P   7     bf   10 -    12          0.000000000000          0.000000000000          0.000000000000
+      0.4102000000D+02 -0.2762243333D-03
+      0.1525000000D+02 -0.4135374084D-02
+      0.6166000000D+01 -0.1644726050D-01
+      0.2561000000D+01 -0.3928125761D-01
+      0.1060000000D+01 -0.1044711685D+00
+      0.4176000000D+00 -0.7611105328D-01
+      0.2690000000D+00  0.1133181632D+01
+ Atom Mg1      Shell     9 P   1     bf   13 -    15          0.000000000000          0.000000000000          0.000000000000
+      0.1223000000D+00  0.1000000000D+01
+ Atom Mg1      Shell    10 P   1     bf   16 -    18          0.000000000000          0.000000000000          0.000000000000
+      0.5476000000D-01  0.1000000000D+01
+ Atom Mg1      Shell    11 P   1     bf   19 -    21          0.000000000000          0.000000000000          0.000000000000
+      0.2388000000D-01  0.1000000000D+01
+ Atom Mg1      Shell    12 D   1     bf   22 -    26          0.000000000000          0.000000000000          0.000000000000
+      0.1060000000D+00  0.1000000000D+01
+ Atom Mg1      Shell    13 D   1     bf   27 -    31          0.000000000000          0.000000000000          0.000000000000
+      0.1944000000D+00  0.1000000000D+01
+ Atom Mg1      Shell    14 D   1     bf   32 -    36          0.000000000000          0.000000000000          0.000000000000
+      0.3570000000D+00  0.1000000000D+01
+ Atom Mg1      Shell    15 F   1     bf   37 -    43          0.000000000000          0.000000000000          0.000000000000
+      0.1810000000D+00  0.1000000000D+01
+ Atom Mg1      Shell    16 F   1     bf   44 -    50          0.000000000000          0.000000000000          0.000000000000
+      0.3590000000D+00  0.1000000000D+01
+ Atom Mg1      Shell    17 G   1     bf   51 -    59          0.000000000000          0.000000000000          0.000000000000
+      0.3070000000D+00  0.1000000000D+01
+ There are    21 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B1G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B2G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B3G symmetry.
+ There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    11 symmetry adapted cartesian basis functions of B1U symmetry.
+ There are    11 symmetry adapted cartesian basis functions of B2U symmetry.
+ There are    11 symmetry adapted cartesian basis functions of B3U symmetry.
+ There are    15 symmetry adapted basis functions of AG  symmetry.
+ There are     5 symmetry adapted basis functions of B1G symmetry.
+ There are     5 symmetry adapted basis functions of B2G symmetry.
+ There are     5 symmetry adapted basis functions of B3G symmetry.
+ There are     2 symmetry adapted basis functions of AU  symmetry.
+ There are     9 symmetry adapted basis functions of B1U symmetry.
+ There are     9 symmetry adapted basis functions of B2U symmetry.
+ There are     9 symmetry adapted basis functions of B3U symmetry.
+    59 basis functions,   136 primitive gaussians,    74 cartesian basis functions
+     6 alpha electrons        6 beta electrons
+       nuclear repulsion energy         0.0000000000 Hartrees.
+ IExCor=    0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
+ ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
+ IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
+ NAtoms=    1 NActive=    1 NUniq=    1 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ Leave Link  301 at Fri Mar 29 13:53:25 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
+ NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
+         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
+ One-electron integrals computed using PRISM.
+ NBasis=    59 RedAO= T EigKep=  3.38D-02  NBF=    15     5     5     5     2     9     9     9
+ NBsUse=    59 1.00D-06 EigRej= -1.00D+00 NBFU=    15     5     5     5     2     9     9     9
+ Leave Link  302 at Fri Mar 29 13:53:25 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
+ DipDrv:  MaxL=1.
+ Leave Link  303 at Fri Mar 29 13:53:25 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
+ ExpMin= 2.39D-02 ExpMax= 3.28D+05 ExpMxC= 1.03D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Harris En= -199.343682896205    
+ JPrj=0 DoOrth=F DoCkMO=F.
+ Initial guess orbital symmetries:
+       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
+       Virtual   (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
+                 (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
+                 (T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G)
+                 (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G)
+                 (T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) (T2G)
+                 (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U)
+                 (A2U) (T1U) (T1U) (T1U) (A1G)
+ The electronic state of the initial guess is 1-A1G.
+ Leave Link  401 at Fri Mar 29 13:53:26 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
+ Restricted open shell SCF:
+ Using DIIS extrapolation, IDIIS=  1040.
+ Integral symmetry usage will be decided dynamically.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=6166243.
+ IVT=       36771 IEndB=       36771 NGot=    33554432 MDV=    33102763
+ LenX=    33102763 LenY=    33096846
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1770 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+
+ Cycle   1  Pass 1  IDiag  1:
+ E= -199.596674193341    
+ DIIS: error= 8.16D-02 at cycle   1 NSaved=   1.
+ NSaved= 1 IEnMin= 1 EnMin= -199.596674193341     IErMin= 1 ErrMin= 8.16D-02
+ ErrMax= 8.16D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-02 BMatP= 6.12D-02
+ IDIUse=3 WtCom= 1.84D-01 WtEn= 8.16D-01
+ Coeff-Com:  0.100D+01
+ Coeff-En:   0.100D+01
+ Coeff:      0.100D+01
+ Gap=     0.304 Goal=   None    Shift=    0.000
+ GapD=    0.304 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
+ Damping current iteration by 5.00D-01
+ RMSDP=2.85D-03 MaxDP=4.98D-02              OVMax= 2.40D-02
+
+ Cycle   2  Pass 1  IDiag  1:
+ E= -199.605532567429     Delta-E=       -0.008858374088 Rises=F Damp=T
+ DIIS: error= 3.90D-02 at cycle   2 NSaved=   2.
+ NSaved= 2 IEnMin= 2 EnMin= -199.605532567429     IErMin= 2 ErrMin= 3.90D-02
+ ErrMax= 3.90D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-02 BMatP= 6.12D-02
+ IDIUse=3 WtCom= 6.10D-01 WtEn= 3.90D-01
+ Coeff-Com: -0.910D+00 0.191D+01
+ Coeff-En:   0.000D+00 0.100D+01
+ Coeff:     -0.556D+00 0.156D+01
+ Gap=     0.282 Goal=   None    Shift=    0.000
+ RMSDP=1.35D-03 MaxDP=2.40D-02 DE=-8.86D-03 OVMax= 8.34D-03
+
+ Cycle   3  Pass 1  IDiag  1:
+ E= -199.614203982794     Delta-E=       -0.008671415365 Rises=F Damp=F
+ DIIS: error= 9.79D-04 at cycle   3 NSaved=   3.
+ NSaved= 3 IEnMin= 3 EnMin= -199.614203982794     IErMin= 3 ErrMin= 9.79D-04
+ ErrMax= 9.79D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.41D-02
+ IDIUse=3 WtCom= 9.90D-01 WtEn= 9.79D-03
+ Coeff-Com:  0.249D+00-0.514D+00 0.126D+01
+ Coeff-En:   0.000D+00 0.000D+00 0.100D+01
+ Coeff:      0.247D+00-0.509D+00 0.126D+01
+ Gap=     0.282 Goal=   None    Shift=    0.000
+ RMSDP=2.18D-04 MaxDP=6.72D-03 DE=-8.67D-03 OVMax= 4.71D-03
+
+ Cycle   4  Pass 1  IDiag  1:
+ E= -199.614232145888     Delta-E=       -0.000028163094 Rises=F Damp=F
+ DIIS: error= 1.13D-04 at cycle   4 NSaved=   4.
+ NSaved= 4 IEnMin= 4 EnMin= -199.614232145888     IErMin= 4 ErrMin= 1.13D-04
+ ErrMax= 1.13D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-07 BMatP= 1.44D-05
+ IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03
+ Coeff-Com: -0.570D-01 0.117D+00-0.318D+00 0.126D+01
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.569D-01 0.117D+00-0.318D+00 0.126D+01
+ Gap=     0.282 Goal=   None    Shift=    0.000
+ RMSDP=3.45D-05 MaxDP=9.23D-04 DE=-2.82D-05 OVMax= 9.47D-04
+
+ Cycle   5  Pass 1  IDiag  1:
+ E= -199.614232878005     Delta-E=       -0.000000732117 Rises=F Damp=F
+ DIIS: error= 1.30D-05 at cycle   5 NSaved=   5.
+ NSaved= 5 IEnMin= 5 EnMin= -199.614232878005     IErMin= 5 ErrMin= 1.30D-05
+ ErrMax= 1.30D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-09 BMatP= 1.90D-07
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.742D-02-0.151D-01 0.425D-01-0.235D+00 0.120D+01
+ Coeff:      0.742D-02-0.151D-01 0.425D-01-0.235D+00 0.120D+01
+ Gap=     0.282 Goal=   None    Shift=    0.000
+ RMSDP=8.35D-06 MaxDP=3.53D-04 DE=-7.32D-07 OVMax= 1.31D-04
+
+ Cycle   6  Pass 1  IDiag  1:
+ E= -199.614232888544     Delta-E=       -0.000000010539 Rises=F Damp=F
+ DIIS: error= 1.52D-06 at cycle   6 NSaved=   6.
+ NSaved= 6 IEnMin= 6 EnMin= -199.614232888544     IErMin= 6 ErrMin= 1.52D-06
+ ErrMax= 1.52D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-11 BMatP= 1.88D-09
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.191D-02 0.389D-02-0.106D-01 0.653D-01-0.391D+00 0.133D+01
+ Coeff:     -0.191D-02 0.389D-02-0.106D-01 0.653D-01-0.391D+00 0.133D+01
+ Gap=     0.282 Goal=   None    Shift=    0.000
+ RMSDP=2.19D-06 MaxDP=1.02D-04 DE=-1.05D-08 OVMax= 2.00D-05
+
+ Cycle   7  Pass 1  IDiag  1:
+ E= -199.614232888784     Delta-E=       -0.000000000240 Rises=F Damp=F
+ DIIS: error= 1.62D-07 at cycle   7 NSaved=   7.
+ NSaved= 7 IEnMin= 7 EnMin= -199.614232888784     IErMin= 7 ErrMin= 1.62D-07
+ ErrMax= 1.62D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-13 BMatP= 3.56D-11
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.166D-03-0.338D-03 0.881D-03-0.596D-02 0.290D-01-0.145D+00
+ Coeff-Com:  0.112D+01
+ Coeff:      0.166D-03-0.338D-03 0.881D-03-0.596D-02 0.290D-01-0.145D+00
+ Coeff:      0.112D+01
+ Gap=     0.282 Goal=   None    Shift=    0.000
+ RMSDP=1.36D-07 MaxDP=5.75D-06 DE=-2.40D-10 OVMax= 2.08D-06
+
+ Cycle   8  Pass 1  IDiag  1:
+ E= -199.614232888786     Delta-E=       -0.000000000002 Rises=F Damp=F
+ DIIS: error= 1.01D-08 at cycle   8 NSaved=   8.
+ NSaved= 8 IEnMin= 8 EnMin= -199.614232888786     IErMin= 8 ErrMin= 1.01D-08
+ ErrMax= 1.01D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-15 BMatP= 2.46D-13
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.414D-05-0.855D-05 0.303D-04-0.189D-03 0.169D-02-0.366D-02
+ Coeff-Com: -0.373D-01 0.104D+01
+ Coeff:      0.414D-05-0.855D-05 0.303D-04-0.189D-03 0.169D-02-0.366D-02
+ Coeff:     -0.373D-01 0.104D+01
+ Gap=     0.282 Goal=   None    Shift=    0.000
+ RMSDP=5.48D-10 MaxDP=1.61D-08 DE=-2.19D-12 OVMax= 6.61D-09
+
+ SCF Done:  E(ROHF) =  -199.614232889     A.U. after    8 cycles
+            NFock=  8  Conv=0.55D-09     -V/T= 2.0000
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ <L.S>= 0.000000000000E+00
+ KE= 1.996132465477D+02 PE=-4.790435516758D+02 EE= 7.981607223934D+01
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.0000,   after     0.0000
+ Leave Link  502 at Fri Mar 29 13:53:28 2019, MaxMem=    33554432 cpu:         1.4
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
+ Windowed orbitals will be sorted by symmetry type.
+ GenMOA:  NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
+ FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
+ IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
+ ExpMin= 2.39D-02 ExpMax= 3.28D+05 ExpMxC= 1.03D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV=-2 UseB2=F ITyADJ=14
+ ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ Largest valence mixing into a core orbital is  2.87D-05
+ Largest core mixing into a valence orbital is  1.28D-05
+ Largest valence mixing into a core orbital is  2.87D-05
+ Largest core mixing into a valence orbital is  1.28D-05
+ Range of M.O.s used for correlation:     2    59
+ NBasis=    59 NAE=     6 NBE=     6 NFC=     1 NFV=     0
+ NROrb=     58 NOA=     5 NOB=     5 NVA=    53 NVB=    53
+ Singles contribution to E2=   -0.3473707689D-18
+ Leave Link  801 at Fri Mar 29 13:53:29 2019, MaxMem=    33554432 cpu:         0.8
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
+ Open-shell transformation, MDV=    33554432 ITran=4 ISComp=2.
+ Semi-Direct transformation.
+ ModeAB=           2 MOrb=             5 LenV=      33188972
+ LASXX=        58002 LTotXX=       58002 LenRXX=       58002
+ LTotAB=       62647 MaxLAS=      804750 LenRXY=      804750
+ NonZer=      878700 LenScr=     1966080 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      2828832
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=1 Pass  1:  I=   1 to   5.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ ModeAB=           2 MOrb=             5 LenV=      33188972
+ LASXX=        58002 LTotXX=       58002 LenRXX=      804750
+ LTotAB=       52047 MaxLAS=      804750 LenRXY=       52047
+ NonZer=      878700 LenScr=     1966080 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      2822877
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=2 Pass  1:  I=   1 to   5.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ Spin components of T(2) and E(2):
+     alpha-alpha T2 =       0.7328730682D-03 E2=     -0.4383907501D-02
+     alpha-beta  T2 =       0.3107249906D-01 E2=     -0.4559106877D-01
+     beta-beta   T2 =       0.7328730682D-03 E2=     -0.4383907501D-02
+ ANorm=    0.1016138891D+01
+ E2 =    -0.5435888378D-01 EUMP2 =    -0.19966859177256D+03
+ (S**2,0)=  0.00000D+00           (S**2,1)=  0.00000D+00
+ E(PUHF)=      -0.19961423289D+03        E(PMP2)=      -0.19966859177D+03
+ Leave Link  804 at Fri Mar 29 13:53:33 2019, MaxMem=    33554432 cpu:         4.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
+ CIDS:  MDV=    33554432.
+ Frozen-core window:  NFC=   1 NFV=   0.
+ IFCWin=0 IBDFC=1 NFBD=     0     0 NFCmp=     0     0 NFFFC=     0     0
+ Using original routines for 1st iteration, S=T.
+ Using DD4UQ or CC4UQ for 2nd and later iterations.
+ Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=6087891.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1770 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ CCSD(T)
+ =======
+ Iterations=  50 Convergence= 0.100D-06
+ Iteration Nr.   1
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        70
+ NAB=    25 NAA=    10 NBB=    10.
+ DD1Dir will call FoFMem   1 times, MxPair=        70
+ NAB=    25 NAA=    10 NBB=    10.
+ MP4(R+Q)=  0.67905185D-02
+ Maximum subspace dimension=  5
+ Norm of the A-vectors is  9.0226237D-03 conv= 1.00D-05.
+ RLE energy=       -0.0533969588
+ E3=       -0.58112648D-02        EROMP3=      -0.19967440304D+03
+ E4(SDQ)=  -0.27276369D-02        ROMP4(SDQ)=  -0.19967713067D+03
+ VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
+ DE(Corr)= -0.53379630E-01 E(Corr)=     -199.66761252    
+ NORM(A)=   0.10149741D+01
+ Iteration Nr.   2
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        70
+ NAB=    25 NAA=    10 NBB=    10.
+ Norm of the A-vectors is  8.8639090D-02 conv= 1.00D-05.
+ RLE energy=       -0.0540868759
+ DE(Corr)= -0.58954678E-01 E(CORR)=     -199.67318757     Delta=-5.58D-03
+ NORM(A)=   0.10159062D+01
+ Iteration Nr.   3
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        70
+ NAB=    25 NAA=    10 NBB=    10.
+ Norm of the A-vectors is  8.1562863D-02 conv= 1.00D-05.
+ RLE energy=       -0.0574830553
+ DE(Corr)= -0.59341290E-01 E(CORR)=     -199.67357418     Delta=-3.87D-04
+ NORM(A)=   0.10209479D+01
+ Iteration Nr.   4
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        70
+ NAB=    25 NAA=    10 NBB=    10.
+ Norm of the A-vectors is  5.6248176D-02 conv= 1.00D-05.
+ RLE energy=       -0.0622141537
+ DE(Corr)= -0.60913977E-01 E(CORR)=     -199.67514687     Delta=-1.57D-03
+ NORM(A)=   0.10312024D+01
+ Iteration Nr.   5
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        70
+ NAB=    25 NAA=    10 NBB=    10.
+ Norm of the A-vectors is  1.7434402D-02 conv= 1.00D-05.
+ RLE energy=       -0.0655261659
+ DE(Corr)= -0.63307319E-01 E(CORR)=     -199.67754021     Delta=-2.39D-03
+ NORM(A)=   0.10398658D+01
+ Iteration Nr.   6
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        70
+ NAB=    25 NAA=    10 NBB=    10.
+ Norm of the A-vectors is  9.6503744D-03 conv= 1.00D-05.
+ RLE energy=       -0.0643003908
+ DE(Corr)= -0.64907448E-01 E(CORR)=     -199.67914034     Delta=-1.60D-03
+ NORM(A)=   0.10365010D+01
+ Iteration Nr.   7
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        70
+ NAB=    25 NAA=    10 NBB=    10.
+ Norm of the A-vectors is  3.4814838D-04 conv= 1.00D-05.
+ RLE energy=       -0.0643344095
+ DE(Corr)= -0.64323055E-01 E(CORR)=     -199.67855594     Delta= 5.84D-04
+ NORM(A)=   0.10366020D+01
+ Iteration Nr.   8
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        70
+ NAB=    25 NAA=    10 NBB=    10.
+ Norm of the A-vectors is  7.4861181D-05 conv= 1.00D-05.
+ RLE energy=       -0.0643428295
+ DE(Corr)= -0.64338490E-01 E(CORR)=     -199.67857138     Delta=-1.54D-05
+ NORM(A)=   0.10366298D+01
+ Iteration Nr.   9
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        70
+ NAB=    25 NAA=    10 NBB=    10.
+ Norm of the A-vectors is  9.7496486D-06 conv= 1.00D-05.
+ RLE energy=       -0.0643423878
+ DE(Corr)= -0.64342626E-01 E(CORR)=     -199.67857552     Delta=-4.14D-06
+ NORM(A)=   0.10366287D+01
+ Iteration Nr.  10
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        70
+ NAB=    25 NAA=    10 NBB=    10.
+ Norm of the A-vectors is  3.3675529D-06 conv= 1.00D-05.
+ RLE energy=       -0.0643423758
+ DE(Corr)= -0.64342402E-01 E(CORR)=     -199.67857529     Delta= 2.24D-07
+ NORM(A)=   0.10366286D+01
+ Iteration Nr.  11
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        70
+ NAB=    25 NAA=    10 NBB=    10.
+ Norm of the A-vectors is  6.8688515D-07 conv= 1.00D-05.
+ RLE energy=       -0.0643423679
+ DE(Corr)= -0.64342370E-01 E(CORR)=     -199.67857526     Delta= 3.23D-08
+ NORM(A)=   0.10366286D+01
+ CI/CC converged in   11 iterations to DelEn= 3.23D-08 Conv= 1.00D-07 ErrA1= 6.87D-07 Conv= 1.00D-05
+ Largest amplitude= 6.63D-02
+ Time for triples=       67.92 seconds.
+ T4(CCSD)= -0.12461554D-02
+ T5(CCSD)=  0.56983488D-04
+ CCSD(T)= -0.19967976443D+03
+ Discarding MO integrals.
+ Leave Link  913 at Fri Mar 29 14:05:10 2019, MaxMem=    33554432 cpu:        72.6
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
+ Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
+
+ **********************************************************************
+
+            Population analysis using the SCF density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
+       Virtual   (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG)
+                 (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G)
+                 (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (T2G) (T2G)
+                 (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (?B) (?B)
+                 (T2G) (?B) (?B) (?B) (T2G) (?B) (EG) (T2G) (T2G)
+                 (EG) (T2G) (?A) (A2U) (?A) (?A) (?A) (?A) (?A)
+                 (A1G)
+ The electronic state is 1-A1G.
+ Alpha  occ. eigenvalues --  -49.03175  -3.76771  -2.28219  -2.28219  -2.28219
+ Alpha  occ. eigenvalues --   -0.25305
+ Alpha virt. eigenvalues --    0.02893   0.02893   0.02893   0.09029   0.11427
+ Alpha virt. eigenvalues --    0.11427   0.11427   0.25039   0.25039   0.25039
+ Alpha virt. eigenvalues --    0.25039   0.25039   0.37207   0.37207   0.37207
+ Alpha virt. eigenvalues --    0.46746   0.66583   0.66583   0.66583   0.66583
+ Alpha virt. eigenvalues --    0.66583   0.66583   0.66583   0.71450   0.71450
+ Alpha virt. eigenvalues --    0.71450   0.71450   0.71450   1.06974   1.06974
+ Alpha virt. eigenvalues --    1.06974   1.54259   1.54259   1.54259   1.54259
+ Alpha virt. eigenvalues --    1.54259   1.54259   1.54259   1.54259   1.54259
+ Alpha virt. eigenvalues --    1.55324   1.55324   1.55324   1.55324   1.55324
+ Alpha virt. eigenvalues --    1.78065   1.78065   1.78065   1.78065   1.78065
+ Alpha virt. eigenvalues --    1.78065   1.78065   3.75455
+     Molecular Orbital Coefficients:
+                           1         2         3         4         5
+                       (A1G)--O  (A1G)--O  (T1U)--O  (T1U)--O  (T1U)--O
+     Eigenvalues --   -49.03175  -3.76771  -2.28219  -2.28219  -2.28219
+   1 1   Mg 1S          1.00047  -0.25371   0.00000   0.00000   0.00000
+   2        2S         -0.00345   0.62942   0.00000   0.00000   0.00000
+   3        3S         -0.00163  -0.42511   0.00000   0.00000   0.00000
+   4        4S         -0.00043   0.01563   0.00000   0.00000   0.00000
+   5        5S          0.00035  -0.00837   0.00000   0.00000   0.00000
+   6        6S         -0.00011   0.00223   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.00000   1.00176   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   1.00176
+   9        7PZ         0.00000   0.00000   0.00000   1.00176   0.00000
+  10        8PX         0.00000   0.00000  -0.01070   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000  -0.01070
+  12        8PZ         0.00000   0.00000   0.00000  -0.01070   0.00000
+  13        9PX         0.00000   0.00000   0.00701   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00701
+  15        9PZ         0.00000   0.00000   0.00000   0.00701   0.00000
+  16       10PX         0.00000   0.00000  -0.00151   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000  -0.00151
+  18       10PZ         0.00000   0.00000   0.00000  -0.00151   0.00000
+  19       11PX         0.00000   0.00000   0.00045   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00045
+  21       11PZ         0.00000   0.00000   0.00000   0.00045   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                           6         7         8         9        10
+                       (A1G)--O  (T1U)--V  (T1U)--V  (T1U)--V  (A1G)--V
+     Eigenvalues --    -0.25305   0.02893   0.02893   0.02893   0.09029
+   1 1   Mg 1S          0.04889   0.00000   0.00000   0.00000   0.02013
+   2        2S         -0.12975   0.00000   0.00000   0.00000  -0.08984
+   3        3S          0.26207   0.00000   0.00000   0.00000   0.05940
+   4        4S          0.32431   0.00000   0.00000   0.00000  -0.65780
+   5        5S          0.55260   0.00000   0.00000   0.00000   3.00042
+   6        6S          0.26035   0.00000   0.00000   0.00000  -2.59818
+   7        7PX         0.00000  -0.07776   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000  -0.07776   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000  -0.07776   0.00000
+  10        8PX         0.00000  -0.01446   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000  -0.01446   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000  -0.01446   0.00000
+  13        9PX         0.00000   0.30145   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.30145   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.30145   0.00000
+  16       10PX         0.00000  -0.25591   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000  -0.25591   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000  -0.25591   0.00000
+  19       11PX         0.00000   1.06161   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   1.06161   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   1.06161   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          11        12        13        14        15
+                       (T1U)--V  (T1U)--V  (T1U)--V   (EG)--V  (T2G)--V
+     Eigenvalues --     0.11427   0.11427   0.11427   0.25039   0.25039
+   1 1   Mg 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.00000   0.00000   0.00000
+   7        7PX        -0.10678   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000  -0.10678   0.00000   0.00000
+   9        7PZ         0.00000  -0.10678   0.00000   0.00000   0.00000
+  10        8PX         0.22670   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.22670   0.00000   0.00000
+  12        8PZ         0.00000   0.22670   0.00000   0.00000   0.00000
+  13        9PX        -0.47681   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000  -0.47681   0.00000   0.00000
+  15        9PZ         0.00000  -0.47681   0.00000   0.00000   0.00000
+  16       10PX         2.10959   0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   2.10959   0.00000   0.00000
+  18       10PZ         0.00000   2.10959   0.00000   0.00000   0.00000
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+  20       11PY         0.00000   0.00000  -1.59366   0.00000   0.00000
+  21       11PZ         0.00000  -1.59366   0.00000   0.00000   0.00000
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+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
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+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          16        17        18        19        20
+                       (T2G)--V  (T2G)--V   (EG)--V  (T1U)--V  (T1U)--V
+     Eigenvalues --     0.25039   0.25039   0.25039   0.37207   0.37207
+   1 1   Mg 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.24017
+   9        7PZ         0.00000   0.00000   0.00000   0.24017   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.42479
+  12        8PZ         0.00000   0.00000   0.00000   0.42479   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000  -2.84384
+  15        9PZ         0.00000   0.00000   0.00000  -2.84384   0.00000
+  16       10PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000   3.10627
+  18       10PZ         0.00000   0.00000   0.00000   3.10627   0.00000
+  19       11PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000  -1.16419
+  21       11PZ         0.00000   0.00000   0.00000  -1.16419   0.00000
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+  23       12D+1        1.52987   0.00000   0.00000   0.00000   0.00000
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+  28       13D+1       -0.85818   0.00000   0.00000   0.00000   0.00000
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+  31       13D-2        0.00000  -0.85818   0.00000   0.00000   0.00000
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+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
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+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          21        22        23        24        25
+                       (T1U)--V  (A1G)--V      V         V     (A2U)--V
+     Eigenvalues --     0.37207   0.46746   0.66583   0.66583   0.66583
+   1 1   Mg 1S          0.00000  -0.07907   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.06032   0.00000   0.00000   0.00000
+   3        3S          0.00000  -0.72264   0.00000   0.00000   0.00000
+   4        4S          0.00000  -4.26628   0.00000   0.00000   0.00000
+   5        5S          0.00000   5.43056   0.00000   0.00000   0.00000
+   6        6S          0.00000  -2.02602   0.00000   0.00000   0.00000
+   7        7PX         0.24017   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.42479   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX        -2.84384   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  17       10PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000  -0.32381
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+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          26        27        28        29        30
+                           V         V         V         V     (T2G)--V
+     Eigenvalues --     0.66583   0.66583   0.66583   0.66583   0.71450
+   1 1   Mg 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  19       11PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000  -1.61061
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  39       15F-1        0.00000  -0.82260   0.00000   0.00000   0.00000
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+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  43       15F-3        0.00000   0.91252   0.00000   0.00000   0.00000
+  44       16F 0       -0.32329   0.00000   0.00000  -0.01829   0.00000
+  45       16F+1        0.00000   0.00000   0.00897   0.00000   0.00000
+  46       16F-1        0.00000   0.21681   0.00000   0.00000   0.00000
+  47       16F+2        0.01829   0.00000   0.00000  -0.32329   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000  -0.32368   0.00000   0.00000
+  50       16F-3        0.00000  -0.24051   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          31        32        33        34        35
+                       (T2G)--V  (T2G)--V   (EG)--V   (EG)--V  (T1U)--V
+     Eigenvalues --     0.71450   0.71450   0.71450   0.71450   1.06974
+   1 1   Mg 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.16252
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000  -2.74063
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   3.82843
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000  -2.26484
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  19       11PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.68493
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  22       12D 0        0.00000   0.00000  -1.50405   0.57610   0.00000
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+  25       12D+2        0.00000   0.00000  -0.57610  -1.50405   0.00000
+  26       12D-2       -1.61061   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   2.24406  -0.85955   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   2.40305   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.85955   2.24406   0.00000
+  31       13D-2        2.40305   0.00000   0.00000   0.00000   0.00000
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+  35       14D+2        0.00000   0.00000  -0.13939  -0.36392   0.00000
+  36       14D-2       -0.38970   0.00000   0.00000   0.00000   0.00000
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+  38       15F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          36        37        38        39        40
+                       (T1U)--V  (T1U)--V  (T2G)--V      V         V
+     Eigenvalues --     1.06974   1.06974   1.54259   1.54259   1.54259
+   1 1   Mg 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.16252   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.16252   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000  -2.74063   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ        -2.74063   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   3.82843   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PZ         3.82843   0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.00000  -2.26484   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10PZ        -2.26484   0.00000   0.00000   0.00000   0.00000
+  19       11PX         0.00000   0.68493   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.68493   0.00000   0.00000   0.00000   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.23170   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.42400   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.98181
+  54       17G+2        0.00000   0.00000   0.92528   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.90566   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.18987
+  58       17G+4        0.00000   0.00000  -0.30030   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          41        42        43        44        45
+                       (T2G)--V      V         V         V     (T2G)--V
+     Eigenvalues --     1.54259   1.54259   1.54259   1.54259   1.54259
+   1 1   Mg 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  19       11PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0       -0.52791   0.00000   0.00000   0.00000   0.81708
+  52       17G+1        0.00000   0.90566   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000  -0.18987   0.00000
+  54       17G+2        0.37889   0.00000   0.00000   0.00000  -0.01758
+  55       17G-2        0.00000   0.00000  -0.70207   0.00000   0.00000
+  56       17G+3        0.00000  -0.42400   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.98181   0.00000
+  58       17G+4        0.76010   0.00000   0.00000   0.00000   0.57625
+  59       17G-4        0.00000   0.00000   0.71211   0.00000   0.00000
+                          46        47        48        49        50
+                           V      (EG)--V  (T2G)--V  (T2G)--V   (EG)--V
+     Eigenvalues --     1.54259   1.55324   1.55324   1.55324   1.55324
+   1 1   Mg 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  19       11PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  22       12D 0        0.00000  -1.35121   0.00000   0.00000   0.10817
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000  -1.35554   0.00000
+  25       12D+2        0.00000  -0.10817   0.00000   0.00000  -1.35121
+  26       12D-2        0.00000   0.00000  -1.35554   0.00000   0.00000
+  27       13D 0        0.00000   3.30246   0.00000   0.00000  -0.26437
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   3.31302   0.00000
+  30       13D+2        0.00000   0.26437   0.00000   0.00000   3.30246
+  31       13D-2        0.00000   0.00000   3.31302   0.00000   0.00000
+  32       14D 0        0.00000  -2.54037   0.00000   0.00000   0.20336
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000  -2.54849   0.00000
+  35       14D+2        0.00000  -0.20336   0.00000   0.00000  -2.54037
+  36       14D-2        0.00000   0.00000  -2.54849   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.71211   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.70207   0.00000   0.00000   0.00000   0.00000
+                          51        52        53        54        55
+                       (T2G)--V      V     (A2U)--V      V         V
+     Eigenvalues --     1.55324   1.78065   1.78065   1.78065   1.78065
+   1 1   Mg 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  19       11PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       12D+1       -1.35554   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       13D+1        3.31302   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       14D+1       -2.54849   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000  -0.98249
+  38       15F+1        0.00000   0.00000   0.00000   0.62567   0.00000
+  39       15F-1        0.00000  -0.91109   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.01585
+  41       15F-2        0.00000   0.00000  -0.98262   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000  -0.75768   0.00000
+  43       15F-3        0.00000  -0.36805   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   1.53930
+  45       16F+1        0.00000   0.00000   0.00000  -0.98026   0.00000
+  46       16F-1        0.00000   1.42743   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000  -0.02483
+  48       16F-2        0.00000   0.00000   1.53950   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   1.18707   0.00000
+  50       16F-3        0.00000   0.57663   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          56        57        58        59
+                           V         V         V     (A1G)--V
+     Eigenvalues --     1.78065   1.78065   1.78065   3.75455
+   1 1   Mg 1S          0.00000   0.00000   0.00000   0.07877
+   2        2S          0.00000   0.00000   0.00000   2.68865
+   3        3S          0.00000   0.00000   0.00000   3.48429
+   4        4S          0.00000   0.00000   0.00000   2.73212
+   5        5S          0.00000   0.00000   0.00000  -2.44337
+   6        6S          0.00000   0.00000   0.00000   0.79417
+   7        7PX         0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000
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+   1 1   Mg 1S          1.06769
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+   3        3S          0.11903  -0.30157   0.24940
+   4        4S          0.01146  -0.03224   0.07835   0.10542
+   5        5S          0.02950  -0.07697   0.14838   0.17908   0.30544
+   6        6S          0.01205  -0.03238   0.06728   0.08447   0.14385
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+                           6         7         8         9        10
+   6        6S          0.06779
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+                          11        12        13        14        15
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+     Beta Density Matrix:
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+   1 1   Mg 1S          1.06769
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+   3        3S          0.11903  -0.30157   0.24940
+   4        4S          0.01146  -0.03224   0.07835   0.10542
+   5        5S          0.02950  -0.07697   0.14838   0.17908   0.30544
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+                           6         7         8         9        10
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+                          11        12        13        14        15
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+    Full Mulliken population analysis:
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+   1 1   Mg 1S          2.13539
+   2        2S         -0.08273   0.82604
+   3        3S         -0.05671   0.53833   0.49880
+   4        4S          0.00141  -0.02323  -0.09351   0.21084
+   5        5S          0.00211  -0.03397  -0.11611   0.32497   0.61088
+   6        6S          0.00048  -0.00809  -0.03097   0.11322   0.25605
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+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          41        42        43        44        45
+  41       15F-2        0.00000
+  42       15F+3        0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          46        47        48        49        50
+  46       16F-1        0.00000
+  47       16F+2        0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          51        52        53        54        55
+  51       17G 0        0.00000
+  52       17G+1        0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          56        57        58        59
+  56       17G+3        0.00000
+  57       17G-3        0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000
+     Gross orbital populations:
+                         Total     Alpha     Beta      Spin
+   1 1   Mg 1S          1.99995   0.99997   0.99997   0.00000
+   2        2S          1.21634   0.60817   0.60817   0.00000
+   3        3S          0.73983   0.36991   0.36991   0.00000
+   4        4S          0.53369   0.26684   0.26684   0.00000
+   5        5S          1.04393   0.52196   0.52196   0.00000
+   6        6S          0.46626   0.23313   0.23313   0.00000
+   7        7PX         2.00350   1.00175   1.00175   0.00000
+   8        7PY         2.00350   1.00175   1.00175   0.00000
+   9        7PZ         2.00350   1.00175   1.00175   0.00000
+  10        8PX        -0.00631  -0.00315  -0.00315   0.00000
+  11        8PY        -0.00631  -0.00315  -0.00315   0.00000
+  12        8PZ        -0.00631  -0.00315  -0.00315   0.00000
+  13        9PX         0.00307   0.00154   0.00154   0.00000
+  14        9PY         0.00307   0.00154   0.00154   0.00000
+  15        9PZ         0.00307   0.00154   0.00154   0.00000
+  16       10PX        -0.00030  -0.00015  -0.00015   0.00000
+  17       10PY        -0.00030  -0.00015  -0.00015   0.00000
+  18       10PZ        -0.00030  -0.00015  -0.00015   0.00000
+  19       11PX         0.00003   0.00002   0.00002   0.00000
+  20       11PY         0.00003   0.00002   0.00002   0.00000
+  21       11PZ         0.00003   0.00002   0.00002   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000
+          Condensed to atoms (all electrons):
+               1
+     1  Mg  12.000000
+          Atomic-Atomic Spin Densities.
+               1
+     1  Mg   0.000000
+ Mulliken charges and spin densities:
+               1          2
+     1  Mg   0.000000   0.000000
+ Sum of Mulliken charges =   0.00000   0.00000
+ Mulliken charges and spin densities with hydrogens summed into heavy atoms:
+               1          2
+     1  Mg   0.000000   0.000000
+ Electronic spatial extent (au):  <R**2>=             29.6071
+ Charge=              0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=            -13.2742   YY=            -13.2742   ZZ=            -13.2742
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=              0.0000   YY=              0.0000   ZZ=              0.0000
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
+  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
+  YYZ=              0.0000  XYZ=              0.0000
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=            -41.7592 YYYY=            -41.7592 ZZZZ=            -41.7592 XXXY=              0.0000
+ XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
+ ZZZY=              0.0000 XXYY=            -13.9197 XXZZ=            -13.9197 YYZZ=            -13.9197
+ XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
+ N-N= 0.000000000000D+00 E-N=-4.790435518107D+02  KE= 1.996132465477D+02
+ Symmetry AG   KE= 1.531071569239D+02
+ Symmetry B1G  KE= 3.252137133742D-61
+ Symmetry B2G  KE= 2.879362944752D-61
+ Symmetry B3G  KE= 3.492908256180D-61
+ Symmetry AU   KE= 1.992158875348D-61
+ Symmetry B1U  KE= 1.550202987460D+01
+ Symmetry B2U  KE= 1.550202987460D+01
+ Symmetry B3U  KE= 1.550202987460D+01
+ Orbital energies and kinetic energies (alpha):
+                                 1                 2
+   1         (A1G)--O        -49.031753         67.274512
+   2         (A1G)--O         -3.767712          8.743416
+   3         (T1U)--O         -2.282189          7.751015
+   4         (T1U)--O         -2.282189          7.751015
+   5         (T1U)--O         -2.282189          7.751015
+   6         (A1G)--O         -0.253049          0.535651
+   7         (T1U)--V          0.028925          0.111328
+   8         (T1U)--V          0.028925          0.111328
+   9         (T1U)--V          0.028925          0.111328
+  10         (A1G)--V          0.090287          0.217568
+  11         (T1U)--V          0.114266          0.290177
+  12         (T1U)--V          0.114266          0.290177
+  13         (T1U)--V          0.114266          0.290177
+  14         (EG)--V           0.250393          0.311916
+  15         (T2G)--V          0.250393          0.311916
+  16         (T2G)--V          0.250393          0.311916
+  17         (T2G)--V          0.250393          0.311916
+  18         (EG)--V           0.250393          0.311916
+  19         (T1U)--V          0.372073          0.762837
+  20         (T1U)--V          0.372073          0.762837
+  21         (T1U)--V          0.372073          0.762837
+  22         (A1G)--V          0.467458          1.296590
+  23         V                 0.665834          0.733581
+  24         V                 0.665834          0.733581
+  25         (A2U)--V          0.665834          0.733581
+  26         V                 0.665834          0.733581
+  27         V                 0.665834          0.733581
+  28         V                 0.665834          0.733581
+  29         V                 0.665834          0.733581
+  30         (T2G)--V          0.714503          0.892504
+  31         (T2G)--V          0.714503          0.892504
+  32         (T2G)--V          0.714503          0.892504
+  33         (EG)--V           0.714503          0.892504
+  34         (EG)--V           0.714503          0.892504
+  35         (T1U)--V          1.069735          2.121847
+  36         (T1U)--V          1.069735          2.121847
+  37         (T1U)--V          1.069735          2.121847
+  38         (T2G)--V          1.542591          1.688500
+  39         V                 1.542591          1.688500
+  40         V                 1.542591          1.688500
+  41         (T2G)--V          1.542591          1.688500
+  42         V                 1.542591          1.688500
+  43         V                 1.542591          1.688500
+  44         V                 1.542591          1.688500
+  45         (T2G)--V          1.542591          1.688500
+  46         V                 1.542591          1.688500
+  47         (EG)--V           1.553240          2.046507
+  48         (T2G)--V          1.553240          2.046507
+  49         (T2G)--V          1.553240          2.046507
+  50         (EG)--V           1.553240          2.046507
+  51         (T2G)--V          1.553240          2.046507
+  52         V                 1.780653          2.085841
+  53         (A2U)--V          1.780653          2.085841
+  54         V                 1.780653          2.085841
+  55         V                 1.780653          2.085841
+  56         V                 1.780653          2.085841
+  57         V                 1.780653          2.085841
+  58         V                 1.780653          2.085841
+  59         (A1G)--V          3.754548          9.365624
+ Total kinetic energy from orbitals= 1.996132465477D+02
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  Mg(25)             0.00000       0.00000       0.00000       0.00000
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     1 Mg(25) Bbb     0.0000     0.000     0.000     0.000  0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+ 
+
+ ---------------------------------------------------------------------------------
+
+ No NMR shielding tensors so no spin-rotation constants.
+ Leave Link  601 at Fri Mar 29 14:05:10 2019, MaxMem=    33554432 cpu:         0.3
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
+ 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Mg1\LOOS\29-Mar-2019\0\
+ \#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0,
+ 1\Mg\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-199.6142329\MP2=-199.66
+ 85918\MP3=-199.674403\PUHF=-199.6142329\PMP2-0=-199.6685918\MP4SDQ=-19
+ 9.6771307\CCSD=-199.6785753\CCSD(T)=-199.6797644\RMSD=5.479e-10\PG=OH 
+ [O(Mg1)]\\@
+
+
+ Experience is what you get when you don't get what you want.
+ -- Dan Stanford
+ Job cpu time:       0 days  0 hours  1 minutes 20.2 seconds.
+ File lengths (MBytes):  RWF=     71 Int=      0 D2E=      0 Chk=      2 Scr=      1
+ Normal termination of Gaussian 09 at Fri Mar 29 14:05:11 2019.
diff --git a/G09/Small_core/Atoms/v5z/N.g09_zmat b/G09/Small_core/Atoms/v5z/N.g09_zmat
new file mode 100644
index 0000000..738dbeb
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/N.g09_zmat
@@ -0,0 +1,2 @@
+0,4
+N
diff --git a/G09/Small_core/Atoms/v5z/N.inp b/G09/Small_core/Atoms/v5z/N.inp
new file mode 100644
index 0000000..df7acbe
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/N.inp
@@ -0,0 +1,10 @@
+%mem=100GB
+%nproc=24
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+
+G2
+
+0,4
+N
+
+
diff --git a/G09/Small_core/Atoms/v5z/N.out b/G09/Small_core/Atoms/v5z/N.out
new file mode 100644
index 0000000..eb1511e
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/N.out
@@ -0,0 +1,2414 @@
+ Entering Gaussian System, Link 0=g09
+ Input=N.inp
+ Output=N.out
+ Initial command:
+ /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44331.inp" -scrdir="/mnt/beegfs/tmpdir/42184/"
+ Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID=     44332.
+  
+ Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
+            Gaussian, Inc.  All Rights Reserved.
+  
+ This is part of the Gaussian(R) 09 program.  It is based on
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+  
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+  
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+  
+ The following legend is applicable only to US Government
+ contracts under FAR:
+  
+                    RESTRICTED RIGHTS LEGEND
+  
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+  
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+  
+  
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+  
+
+ Cite this work as:
+ Gaussian 09, Revision D.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
+ G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
+ A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
+ M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
+ Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
+ J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
+ K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
+ K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
+ M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
+ V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
+ O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
+ R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
+ P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
+ O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
+ and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
+ 
+ ******************************************
+ Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
+                29-Mar-2019 
+ ******************************************
+ -------------------------------------------------------------
+ #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+ -------------------------------------------------------------
+ 1/38=1/1;
+ 2/12=2,17=6,18=5,40=1/2;
+ 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
+ 4//1;
+ 5/5=2,38=5/2;
+ 8/5=-1,6=4,9=120000,10=3/1,4;
+ 9/5=7,14=2/13;
+ 6/7=3/1;
+ 99/5=1,9=1/99;
+ Leave Link    1 at Fri Mar 29 14:05:11 2019, MaxMem=           0 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
+ --
+ G2
+ --
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 4
+ N
+ 
+ NAtoms=      1 NQM=        1 NQMF=       0 NMMI=      0 NMMIF=      0
+                NMic=       0 NMicF=      0.
+                    Isotopes and Nuclear Properties:
+ (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
+  in nuclear magnetons)
+
+  Atom         1
+ IAtWgt=          14
+ AtmWgt=  14.0030740
+ NucSpn=           2
+ AtZEff=   0.0000000
+ NQMom=    2.0440000
+ NMagM=    0.4037610
+ AtZNuc=   7.0000000
+ Leave Link  101 at Fri Mar 29 14:05:11 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
+                          Input orientation:                          
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          7           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Stoichiometry    N(4)
+ Framework group  OH[O(N)]
+ Deg. of freedom     0
+ Full point group                 OH      NOp  48
+ Largest Abelian subgroup         D2H     NOp   8
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:                         
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          7           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Leave Link  202 at Fri Mar 29 14:05:11 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
+ Standard basis: CC-pVQZ (5D, 7F)
+ Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
+ Ernie:  3 primitive shells out of 33 were deleted.
+ AO basis set (Overlap normalization):
+ Atom N1       Shell     1 S   8     bf    1 -     1          0.000000000000          0.000000000000          0.000000000000
+      0.4584000000D+05  0.1534988599D-03
+      0.6868000000D+04  0.1179826628D-02
+      0.1563000000D+04  0.6207746267D-02
+      0.4424000000D+03  0.2538092332D-01
+      0.1443000000D+03  0.8650277680D-01
+      0.5218000000D+02  0.2266189482D+00
+      0.2034000000D+02  0.4355021992D+00
+      0.8381000000D+01  0.3465592023D+00
+ Atom N1       Shell     2 S   7     bf    2 -     2          0.000000000000          0.000000000000          0.000000000000
+      0.6868000000D+04 -0.1039792478D-04
+      0.4424000000D+03 -0.4736517491D-03
+      0.1443000000D+03 -0.2102474955D-02
+      0.5218000000D+02 -0.2306147530D-01
+      0.2034000000D+02 -0.9676852612D-01
+      0.8381000000D+01 -0.4376637933D+00
+      0.3529000000D+01 -0.5056218861D+00
+ Atom N1       Shell     3 S   1     bf    3 -     3          0.000000000000          0.000000000000          0.000000000000
+      0.1054000000D+01  0.1000000000D+01
+ Atom N1       Shell     4 S   1     bf    4 -     4          0.000000000000          0.000000000000          0.000000000000
+      0.4118000000D+00  0.1000000000D+01
+ Atom N1       Shell     5 S   1     bf    5 -     5          0.000000000000          0.000000000000          0.000000000000
+      0.1552000000D+00  0.1000000000D+01
+ Atom N1       Shell     6 P   3     bf    6 -     8          0.000000000000          0.000000000000          0.000000000000
+      0.4933000000D+02  0.3112609737D-01
+      0.1137000000D+02  0.2135566435D+00
+      0.3435000000D+01  0.8383625589D+00
+ Atom N1       Shell     7 P   1     bf    9 -    11          0.000000000000          0.000000000000          0.000000000000
+      0.1182000000D+01  0.1000000000D+01
+ Atom N1       Shell     8 P   1     bf   12 -    14          0.000000000000          0.000000000000          0.000000000000
+      0.4173000000D+00  0.1000000000D+01
+ Atom N1       Shell     9 P   1     bf   15 -    17          0.000000000000          0.000000000000          0.000000000000
+      0.1428000000D+00  0.1000000000D+01
+ Atom N1       Shell    10 D   1     bf   18 -    22          0.000000000000          0.000000000000          0.000000000000
+      0.2837000000D+01  0.1000000000D+01
+ Atom N1       Shell    11 D   1     bf   23 -    27          0.000000000000          0.000000000000          0.000000000000
+      0.9680000000D+00  0.1000000000D+01
+ Atom N1       Shell    12 D   1     bf   28 -    32          0.000000000000          0.000000000000          0.000000000000
+      0.3350000000D+00  0.1000000000D+01
+ Atom N1       Shell    13 F   1     bf   33 -    39          0.000000000000          0.000000000000          0.000000000000
+      0.2027000000D+01  0.1000000000D+01
+ Atom N1       Shell    14 F   1     bf   40 -    46          0.000000000000          0.000000000000          0.000000000000
+      0.6850000000D+00  0.1000000000D+01
+ Atom N1       Shell    15 G   1     bf   47 -    55          0.000000000000          0.000000000000          0.000000000000
+      0.1427000000D+01  0.1000000000D+01
+ There are    20 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B1G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B2G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B3G symmetry.
+ There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
+ There are    10 symmetry adapted cartesian basis functions of B2U symmetry.
+ There are    10 symmetry adapted cartesian basis functions of B3U symmetry.
+ There are    14 symmetry adapted basis functions of AG  symmetry.
+ There are     5 symmetry adapted basis functions of B1G symmetry.
+ There are     5 symmetry adapted basis functions of B2G symmetry.
+ There are     5 symmetry adapted basis functions of B3G symmetry.
+ There are     2 symmetry adapted basis functions of AU  symmetry.
+ There are     8 symmetry adapted basis functions of B1U symmetry.
+ There are     8 symmetry adapted basis functions of B2U symmetry.
+ There are     8 symmetry adapted basis functions of B3U symmetry.
+    55 basis functions,    89 primitive gaussians,    70 cartesian basis functions
+     5 alpha electrons        2 beta electrons
+       nuclear repulsion energy         0.0000000000 Hartrees.
+ IExCor=    0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
+ ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
+ IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
+ NAtoms=    1 NActive=    1 NUniq=    1 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ Leave Link  301 at Fri Mar 29 14:05:12 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
+ NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
+         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
+ One-electron integrals computed using PRISM.
+ NBasis=    55 RedAO= T EigKep=  7.37D-02  NBF=    14     5     5     5     2     8     8     8
+ NBsUse=    55 1.00D-06 EigRej= -1.00D+00 NBFU=    14     5     5     5     2     8     8     8
+ Leave Link  302 at Fri Mar 29 14:05:12 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
+ DipDrv:  MaxL=1.
+ Leave Link  303 at Fri Mar 29 14:05:13 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
+ ExpMin= 1.43D-01 ExpMax= 4.58D+04 ExpMxC= 4.42D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       1 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Harris En= -54.1544123068973    
+ JPrj=0 DoOrth=F DoCkMO=F.
+ Initial guess orbital symmetries:
+       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U)
+       Virtual   (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
+                 (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U)
+                 (A2U) (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G)
+                 (T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A)
+                 (?A) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U)
+                 (A2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G)
+                 (A1G)
+ The electronic state of the initial guess is 4-A1G.
+ Leave Link  401 at Fri Mar 29 14:05:14 2019, MaxMem=    33554432 cpu:         0.3
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
+ Restricted open shell SCF:
+ Using DIIS extrapolation, IDIIS=  1040.
+ Integral symmetry usage will be decided dynamically.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5758472.
+ IVT=       34895 IEndB=       34895 NGot=    33554432 MDV=    33204941
+ LenX=    33204941 LenY=    33199600
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1540 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+
+ Cycle   1  Pass 1  IDiag  1:
+ E= -54.3751762404452    
+ DIIS: error= 7.87D-02 at cycle   1 NSaved=   1.
+ NSaved= 1 IEnMin= 1 EnMin= -54.3751762404452     IErMin= 1 ErrMin= 7.87D-02
+ ErrMax= 7.87D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-01 BMatP= 1.03D-01
+ IDIUse=3 WtCom= 2.13D-01 WtEn= 7.87D-01
+ Coeff-Com:  0.100D+01
+ Coeff-En:   0.100D+01
+ Coeff:      0.100D+01
+ Gap=     0.589 Goal=   None    Shift=    0.000
+ GapD=    0.589 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
+ RMSDP=3.58D-03 MaxDP=7.66D-02              OVMax= 1.11D-01
+
+ Cycle   2  Pass 1  IDiag  1:
+ E= -54.3958189834570     Delta-E=       -0.020642743012 Rises=F Damp=F
+ DIIS: error= 2.01D-02 at cycle   2 NSaved=   2.
+ NSaved= 2 IEnMin= 2 EnMin= -54.3958189834570     IErMin= 2 ErrMin= 2.01D-02
+ ErrMax= 2.01D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-03 BMatP= 1.03D-01
+ IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01
+ Coeff-Com:  0.898D-01 0.910D+00
+ Coeff-En:   0.753D-01 0.925D+00
+ Coeff:      0.869D-01 0.913D+00
+ Gap=     0.558 Goal=   None    Shift=    0.000
+ RMSDP=1.53D-03 MaxDP=2.89D-02 DE=-2.06D-02 OVMax= 5.08D-02
+
+ Cycle   3  Pass 1  IDiag  1:
+ E= -54.3993911927949     Delta-E=       -0.003572209338 Rises=F Damp=F
+ DIIS: error= 7.84D-03 at cycle   3 NSaved=   3.
+ NSaved= 3 IEnMin= 3 EnMin= -54.3993911927949     IErMin= 3 ErrMin= 7.84D-03
+ ErrMax= 7.84D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-03 BMatP= 6.34D-03
+ IDIUse=3 WtCom= 9.22D-01 WtEn= 7.84D-02
+ Coeff-Com: -0.209D-01 0.276D+00 0.745D+00
+ Coeff-En:   0.000D+00 0.192D+00 0.808D+00
+ Coeff:     -0.193D-01 0.269D+00 0.750D+00
+ Gap=     0.570 Goal=   None    Shift=    0.000
+ RMSDP=4.75D-04 MaxDP=9.76D-03 DE=-3.57D-03 OVMax= 1.55D-02
+
+ Cycle   4  Pass 1  IDiag  1:
+ E= -54.4001755857751     Delta-E=       -0.000784392980 Rises=F Damp=F
+ DIIS: error= 1.78D-04 at cycle   4 NSaved=   4.
+ NSaved= 4 IEnMin= 4 EnMin= -54.4001755857751     IErMin= 4 ErrMin= 1.78D-04
+ ErrMax= 1.78D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-07 BMatP= 1.04D-03
+ IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03
+ Coeff-Com:  0.108D-02-0.208D-01-0.326D-01 0.105D+01
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:      0.108D-02-0.207D-01-0.325D-01 0.105D+01
+ Gap=     0.569 Goal=   None    Shift=    0.000
+ RMSDP=7.91D-06 MaxDP=1.53D-04 DE=-7.84D-04 OVMax= 2.80D-04
+
+ Cycle   5  Pass 1  IDiag  1:
+ E= -54.4001758822090     Delta-E=       -0.000000296434 Rises=F Damp=F
+ DIIS: error= 3.76D-06 at cycle   5 NSaved=   5.
+ NSaved= 5 IEnMin= 5 EnMin= -54.4001758822090     IErMin= 5 ErrMin= 3.76D-06
+ ErrMax= 3.76D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 4.62D-07
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.196D-05-0.995D-04 0.196D-03 0.505D-02 0.995D+00
+ Coeff:      0.196D-05-0.995D-04 0.196D-03 0.505D-02 0.995D+00
+ Gap=     0.569 Goal=   None    Shift=    0.000
+ RMSDP=5.00D-07 MaxDP=1.14D-05 DE=-2.96D-07 OVMax= 1.22D-05
+
+ Cycle   6  Pass 1  IDiag  1:
+ E= -54.4001758826299     Delta-E=       -0.000000000421 Rises=F Damp=F
+ DIIS: error= 1.17D-06 at cycle   6 NSaved=   6.
+ NSaved= 6 IEnMin= 6 EnMin= -54.4001758826299     IErMin= 6 ErrMin= 1.17D-06
+ ErrMax= 1.17D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-11 BMatP= 3.00D-10
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.114D-04 0.284D-03 0.125D-03-0.255D-01-0.988D-01 0.112D+01
+ Coeff:     -0.114D-04 0.284D-03 0.125D-03-0.255D-01-0.988D-01 0.112D+01
+ Gap=     0.569 Goal=   None    Shift=    0.000
+ RMSDP=9.90D-08 MaxDP=3.01D-06 DE=-4.21D-10 OVMax= 2.23D-06
+
+ Cycle   7  Pass 1  IDiag  1:
+ E= -54.4001758826449     Delta-E=       -0.000000000015 Rises=F Damp=F
+ DIIS: error= 6.98D-08 at cycle   7 NSaved=   7.
+ NSaved= 7 IEnMin= 7 EnMin= -54.4001758826449     IErMin= 7 ErrMin= 6.98D-08
+ ErrMax= 6.98D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.33D-14 BMatP= 1.28D-11
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.529D-06 0.270D-05 0.263D-04 0.348D-03 0.563D-02-0.927D-01
+ Coeff-Com:  0.109D+01
+ Coeff:     -0.529D-06 0.270D-05 0.263D-04 0.348D-03 0.563D-02-0.927D-01
+ Coeff:      0.109D+01
+ Gap=     0.569 Goal=   None    Shift=    0.000
+ RMSDP=3.23D-09 MaxDP=6.02D-08 DE=-1.50D-11 OVMax= 9.96D-08
+
+ SCF Done:  E(ROHF) =  -54.4001758826     A.U. after    7 cycles
+            NFock=  7  Conv=0.32D-08     -V/T= 2.0000
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
+ <L.S>= 0.000000000000E+00
+ KE= 5.440013338180D+01 PE=-1.283508916298D+02 EE= 1.955058236537D+01
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     3.7500,   after     3.7500
+ Leave Link  502 at Fri Mar 29 14:05:16 2019, MaxMem=    33554432 cpu:         1.6
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
+ Windowed orbitals will be sorted by symmetry type.
+ GenMOA:  NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
+ FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
+ IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
+ Range of M.O.s used for correlation:     1    55
+ NBasis=    55 NAE=     5 NBE=     2 NFC=     0 NFV=     0
+ NROrb=     55 NOA=     5 NOB=     2 NVA=    50 NVB=    53
+ Singles contribution to E2=   -0.2243092351D-02
+ Leave Link  801 at Fri Mar 29 14:05:17 2019, MaxMem=    33554432 cpu:         1.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
+ Open-shell transformation, MDV=    33554432 ITran=4 ISComp=2.
+ Semi-Direct transformation.
+ ModeAB=           2 MOrb=             5 LenV=      33218426
+ LASXX=        49149 LTotXX=       49149 LenRXX=       49149
+ LTotAB=       53326 MaxLAS=      683375 LenRXY=      683375
+ NonZer=      752675 LenScr=     1572864 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      2305388
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=1 Pass  1:  I=   1 to   5.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ ModeAB=           2 MOrb=             2 LenV=      33218426
+ LASXX=        20664 LTotXX=       20664 LenRXX=      273350
+ LTotAB=       18498 MaxLAS=      273350 LenRXY=       18498
+ NonZer=      301070 LenScr=      786432 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      1078280
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=2 Pass  1:  I=   1 to   2.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ Spin components of T(2) and E(2):
+     alpha-alpha T2 =       0.7410728367D-02 E2=     -0.3438335676D-01
+     alpha-beta  T2 =       0.1911723855D-01 E2=     -0.9728638455D-01
+     beta-beta   T2 =       0.2714155738D-04 E2=     -0.6708428312D-03
+ ANorm=    0.1013911267D+01
+ E2 =    -0.1345836765D+00 EUMP2 =    -0.54534759559134D+02
+ (S**2,0)=  0.37500D+01           (S**2,1)=  0.37500D+01
+ E(PUHF)=      -0.54400175883D+02        E(PMP2)=      -0.54534759559D+02
+ Leave Link  804 at Fri Mar 29 14:05:22 2019, MaxMem=    33554432 cpu:         3.9
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
+ CIDS:  MDV=    33554432.
+ IFCWin=0 IBDFC=1 NFBD=     0     0 NFCmp=     0     0 NFFFC=     0     0
+ Using original routines for 1st iteration, S=T.
+ Using DD4UQ or CC4UQ for 2nd and later iterations.
+ Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5706150.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1540 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ CCSD(T)
+ =======
+ Iterations=  50 Convergence= 0.100D-06
+ Iteration Nr.   1
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        32
+ NAB=    10 NAA=    10 NBB=     1.
+ DD1Dir will call FoFMem   1 times, MxPair=        32
+ NAB=    10 NAA=    10 NBB=     1.
+ MP4(R+Q)=  0.16627296D-01
+ Maximum subspace dimension=  5
+ Norm of the A-vectors is  1.2555302D-02 conv= 1.00D-05.
+ RLE energy=       -0.1323663504
+ E3=       -0.14410349D-01        EROMP3=      -0.54549169908D+02
+ E4(SDQ)=  -0.97584053D-03        ROMP4(SDQ)=  -0.54550145748D+02
+ VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
+ DE(Corr)= -0.13232768     E(Corr)=     -54.532503558    
+ NORM(A)=   0.10131908D+01
+ Iteration Nr.   2
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        32
+ NAB=    10 NAA=    10 NBB=     1.
+ Norm of the A-vectors is  8.6090912D-02 conv= 1.00D-05.
+ RLE energy=       -0.1346824640
+ DE(Corr)= -0.14645006     E(CORR)=     -54.546625946     Delta=-1.41D-02
+ NORM(A)=   0.10138909D+01
+ Iteration Nr.   3
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        32
+ NAB=    10 NAA=    10 NBB=     1.
+ Norm of the A-vectors is  7.5348833D-02 conv= 1.00D-05.
+ RLE energy=       -0.1455941924
+ DE(Corr)= -0.14686742     E(CORR)=     -54.547043304     Delta=-4.17D-04
+ NORM(A)=   0.10178193D+01
+ Iteration Nr.   4
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        32
+ NAB=    10 NAA=    10 NBB=     1.
+ Norm of the A-vectors is  2.2404181D-02 conv= 1.00D-05.
+ RLE energy=       -0.1504232060
+ DE(Corr)= -0.14898129     E(CORR)=     -54.549157176     Delta=-2.11D-03
+ NORM(A)=   0.10199032D+01
+ Iteration Nr.   5
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        32
+ NAB=    10 NAA=    10 NBB=     1.
+ Norm of the A-vectors is  2.9033755D-03 conv= 1.00D-05.
+ RLE energy=       -0.1506679724
+ DE(Corr)= -0.14996674     E(CORR)=     -54.550142622     Delta=-9.85D-04
+ NORM(A)=   0.10200133D+01
+ Iteration Nr.   6
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        32
+ NAB=    10 NAA=    10 NBB=     1.
+ Norm of the A-vectors is  3.9700692D-03 conv= 1.00D-05.
+ RLE energy=       -0.1498590342
+ DE(Corr)= -0.15001645     E(CORR)=     -54.550192329     Delta=-4.97D-05
+ NORM(A)=   0.10196642D+01
+ Iteration Nr.   7
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        32
+ NAB=    10 NAA=    10 NBB=     1.
+ Norm of the A-vectors is  6.5759481D-05 conv= 1.00D-05.
+ RLE energy=       -0.1498638866
+ DE(Corr)= -0.14986206     E(CORR)=     -54.550037944     Delta= 1.54D-04
+ NORM(A)=   0.10196665D+01
+ Iteration Nr.   8
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        32
+ NAB=    10 NAA=    10 NBB=     1.
+ Norm of the A-vectors is  1.5378311D-05 conv= 1.00D-05.
+ RLE energy=       -0.1498627839
+ DE(Corr)= -0.14986292     E(CORR)=     -54.550038798     Delta=-8.55D-07
+ NORM(A)=   0.10196662D+01
+ Iteration Nr.   9
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        32
+ NAB=    10 NAA=    10 NBB=     1.
+ Norm of the A-vectors is  3.9580476D-06 conv= 1.00D-05.
+ RLE energy=       -0.1498627771
+ DE(Corr)= -0.14986276     E(CORR)=     -54.550038644     Delta= 1.55D-07
+ NORM(A)=   0.10196663D+01
+ Iteration Nr.  10
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        32
+ NAB=    10 NAA=    10 NBB=     1.
+ Norm of the A-vectors is  5.5454096D-07 conv= 1.00D-05.
+ RLE energy=       -0.1498627638
+ DE(Corr)= -0.14986276     E(CORR)=     -54.550038646     Delta=-2.18D-09
+ NORM(A)=   0.10196663D+01
+ CI/CC converged in   10 iterations to DelEn=-2.18D-09 Conv= 1.00D-07 ErrA1= 5.55D-07 Conv= 1.00D-05
+ Largest amplitude= 3.57D-02
+ Time for triples=       76.37 seconds.
+ T4(CCSD)= -0.30331221D-02
+ T5(CCSD)= -0.60090171D-05
+ CCSD(T)= -0.54553077777D+02
+ Discarding MO integrals.
+ Leave Link  913 at Fri Mar 29 14:17:55 2019, MaxMem=    33554432 cpu:        81.4
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
+ Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
+
+ **********************************************************************
+
+            Population analysis using the SCF density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U)
+       Virtual   (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
+                 (T2G) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (?A)
+                 (?A) (A2U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T2G)
+                 (?B) (?B) (?B) (T2G) (T2G) (?B) (?B) (?B) (T1U)
+                 (T1U) (T1U) (A2U) (?A) (?A) (?A) (?A) (?A) (?A)
+                 (T2G) (T2G) (T2G) (EG) (EG) (A1G)
+ The electronic state is 4-A1G.
+ Alpha  occ. eigenvalues --  -15.67231  -1.15085  -0.56724  -0.56724  -0.56724
+ Alpha virt. eigenvalues --    0.42747   0.44056   0.44056   0.44056   0.87720
+ Alpha virt. eigenvalues --    0.87720   0.87720   0.87720   0.87720   2.07618
+ Alpha virt. eigenvalues --    2.07618   2.07618   2.65513   2.65513   2.65513
+ Alpha virt. eigenvalues --    2.65513   2.65513   2.65513   2.65513   2.68154
+ Alpha virt. eigenvalues --    3.00275   3.00275   3.00275   3.00275   3.00275
+ Alpha virt. eigenvalues --    7.15596   7.15596   7.15596   7.15596   7.15596
+ Alpha virt. eigenvalues --    7.15596   7.15596   7.15596   7.15596   8.12045
+ Alpha virt. eigenvalues --    8.12045   8.12045   8.78969   8.78969   8.78969
+ Alpha virt. eigenvalues --    8.78969   8.78969   8.78969   8.78969   9.36661
+ Alpha virt. eigenvalues --    9.36661   9.36661   9.36661   9.36661  29.20086
+     Molecular Orbital Coefficients:
+                           1         2         3         4         5
+                       (A1G)--O  (A1G)--O  (T1U)--O  (T1U)--O  (T1U)--O
+     Eigenvalues --   -15.67231  -1.15085  -0.56724  -0.56724  -0.56724
+   1 1   N  1S          0.60406  -0.13210   0.00000   0.00000   0.00000
+   2        2S         -0.43069   0.22968   0.00000   0.00000   0.00000
+   3        3S          0.01667   0.27994   0.00000   0.00000   0.00000
+   4        4S         -0.00336   0.58548   0.00000   0.00000   0.00000
+   5        5S          0.00065   0.28403   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.17776
+   7        6PY         0.00000   0.00000   0.00000   0.17776   0.00000
+   8        6PZ         0.00000   0.00000   0.17776   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.34892
+  10        7PY         0.00000   0.00000   0.00000   0.34892   0.00000
+  11        7PZ         0.00000   0.00000   0.34892   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.45897
+  13        8PY         0.00000   0.00000   0.00000   0.45897   0.00000
+  14        8PZ         0.00000   0.00000   0.45897   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.24492
+  16        9PY         0.00000   0.00000   0.00000   0.24492   0.00000
+  17        9PZ         0.00000   0.00000   0.24492   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                           6         7         8         9        10
+                       (A1G)--V  (T1U)--V  (T1U)--V  (T1U)--V   (EG)--V
+     Eigenvalues --     0.42747   0.44056   0.44056   0.44056   0.87720
+   1 1   N  1S          0.08338   0.00000   0.00000   0.00000   0.00000
+   2        2S         -0.09594   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.19655   0.00000   0.00000   0.00000   0.00000
+   4        4S         -1.96784   0.00000   0.00000   0.00000   0.00000
+   5        5S          1.97642   0.00000   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000  -0.12457   0.00000   0.00000
+   7        6PY         0.00000  -0.12457   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000  -0.12457   0.00000
+   9        7PX         0.00000   0.00000  -0.07257   0.00000   0.00000
+  10        7PY         0.00000  -0.07257   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000  -0.07257   0.00000
+  12        8PX         0.00000   0.00000  -0.85396   0.00000   0.00000
+  13        8PY         0.00000  -0.85396   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000  -0.85396   0.00000
+  15        9PX         0.00000   0.00000   1.34405   0.00000   0.00000
+  16        9PY         0.00000   1.34405   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   1.34405   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000   0.05222
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00224
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000  -0.12196
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000  -0.00524
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.00000   1.06306
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.04565
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          11        12        13        14        15
+                        (EG)--V  (T2G)--V  (T2G)--V  (T2G)--V  (T1U)--V
+     Eigenvalues --     0.87720   0.87720   0.87720   0.87720   2.07618
+   1 1   N  1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.00000  -0.19038
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000  -1.27025
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   1.86700
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000  -0.76831
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10D 0       -0.00224   0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.05226   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.05226   0.00000
+  21       10D+2        0.05222   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.05226   0.00000   0.00000
+  23       11D 0        0.00524   0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000  -0.12207   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000  -0.12207   0.00000
+  26       11D+2       -0.12196   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000  -0.12207   0.00000   0.00000
+  28       12D 0       -0.04565   0.00000   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   1.06404   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   1.06404   0.00000
+  31       12D+2        1.06306   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   1.06404   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          16        17        18        19        20
+                       (T1U)--V  (T1U)--V      V         V         V
+     Eigenvalues --     2.07618   2.07618   2.65513   2.65513   2.65513
+   1 1   N  1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY        -0.19038   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000  -0.19038   0.00000   0.00000   0.00000
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+                       (T2G)--V      V         V         V     (T2G)--V
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+                       (T2G)--V      V         V         V     (T1U)--V
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+  49       15G-1        0.00000   0.00000  -0.43465   0.00000   0.00000
+  50       15G+2        0.96960   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.99431   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.85907   0.00000
+  53       15G-3        0.00000   0.00000   0.90060   0.00000   0.00000
+  54       15G+4        0.12035   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000  -0.10648   0.00000   0.00000   0.00000
+                          41        42        43        44        45
+                       (T1U)--V  (T1U)--V  (A2U)--V      V         V
+     Eigenvalues --     8.12045   8.12045   8.78969   8.78969   8.78969
+   1 1   N  1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6PX         0.00000  -1.43258   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ        -1.43258   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   1.79208   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         1.79208   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000  -1.08711   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ        -1.08711   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.35450   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.35450   0.00000   0.00000   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000  -0.06356
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   1.07407   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   1.17370
+  37       13F-2        0.00000   0.00000   1.17542   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000  -0.47747   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.02872
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000  -0.48530   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000  -0.53032
+  44       14F-2        0.00000   0.00000  -0.53109   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.21574   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          46        47        48        49        50
+                           V         V         V         V     (T2G)--V
+     Eigenvalues --     8.78969   8.78969   8.78969   8.78969   9.36661
+   1 1   N  1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   1.34367
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000  -1.04970
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.37463
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   1.17370   0.00000
+  34       13F+1        0.99576  -0.62456   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.47747   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.06356   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.62456   0.99576   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   1.07407   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000  -0.53032   0.00000
+  41       14F+1       -0.44992   0.28220   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000  -0.21574   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000  -0.02872   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3       -0.28220  -0.44992   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000  -0.48530   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          51        52        53        54        55
+                       (T2G)--V  (T2G)--V   (EG)--V   (EG)--V  (A1G)--V
+     Eigenvalues --     9.36661   9.36661   9.36661   9.36661  29.20086
+   1 1   N  1S          0.00000   0.00000   0.00000   0.00000   2.10207
+   2        2S          0.00000   0.00000   0.00000   0.00000   2.86186
+   3        3S          0.00000   0.00000   0.00000   0.00000   2.05496
+   4        4S          0.00000   0.00000   0.00000   0.00000  -1.47632
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.48375
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.60710   1.19870   0.00000
+  19       10D+1        0.00000   1.34367   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   1.19870  -0.60710   0.00000
+  22       10D-2        1.34367   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000  -0.47428  -0.93645   0.00000
+  24       11D+1        0.00000  -1.04970   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000  -0.93645   0.47428   0.00000
+  27       11D-2       -1.04970   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.16927   0.33421   0.00000
+  29       12D+1        0.00000   0.37463   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.33421  -0.16927   0.00000
+  32       12D-2        0.37463   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+     Alpha Density Matrix:
+                           1         2         3         4         5
+   1 1   N  1S          0.38234
+   2        2S         -0.29050   0.23824
+   3        3S         -0.02691   0.05712   0.07864
+   4        4S         -0.07937   0.13592   0.16384   0.34280
+   5        5S         -0.03713   0.06495   0.07952   0.16629   0.08067
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
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+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                           6         7         8         9        10
+   6        6PX         0.03160
+   7        6PY         0.00000   0.03160
+   8        6PZ         0.00000   0.00000   0.03160
+   9        7PX         0.06202   0.00000   0.00000   0.12175
+  10        7PY         0.00000   0.06202   0.00000   0.00000   0.12175
+  11        7PZ         0.00000   0.00000   0.06202   0.00000   0.00000
+  12        8PX         0.08159   0.00000   0.00000   0.16015   0.00000
+  13        8PY         0.00000   0.08159   0.00000   0.00000   0.16015
+  14        8PZ         0.00000   0.00000   0.08159   0.00000   0.00000
+  15        9PX         0.04354   0.00000   0.00000   0.08546   0.00000
+  16        9PY         0.00000   0.04354   0.00000   0.00000   0.08546
+  17        9PZ         0.00000   0.00000   0.04354   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
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+    Full Mulliken population analysis:
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+   2        2S          0.48581   0.47649
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+   4        4S         -0.02850  -0.10282   0.27927   0.68559
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+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          36        37        38        39        40
+  36       13F+2        0.00000
+  37       13F-2        0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          41        42        43        44        45
+  41       14F+1        0.00000
+  42       14F-1        0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          46        47        48        49        50
+  46       14F-3        0.00000
+  47       15G 0        0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          51        52        53        54        55
+  51       15G-2        0.00000
+  52       15G+3        0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+     Gross orbital populations:
+                         Total     Alpha     Beta      Spin
+   1 1   N  1S          1.19720   0.59860   0.59860   0.00000
+   2        2S          0.76073   0.38036   0.38036   0.00000
+   3        3S          0.43225   0.21613   0.21613   0.00000
+   4        4S          1.11361   0.55680   0.55680   0.00000
+   5        5S          0.49621   0.24811   0.24811   0.00000
+   6        6PX         0.09820   0.09820   0.00000   0.09820
+   7        6PY         0.09820   0.09820   0.00000   0.09820
+   8        6PZ         0.09820   0.09820   0.00000   0.09820
+   9        7PX         0.30397   0.30397   0.00000   0.30397
+  10        7PY         0.30397   0.30397   0.00000   0.30397
+  11        7PZ         0.30397   0.30397   0.00000   0.30397
+  12        8PX         0.42849   0.42849   0.00000   0.42849
+  13        8PY         0.42849   0.42849   0.00000   0.42849
+  14        8PZ         0.42849   0.42849   0.00000   0.42849
+  15        9PX         0.16934   0.16934   0.00000   0.16934
+  16        9PY         0.16934   0.16934   0.00000   0.16934
+  17        9PZ         0.16934   0.16934   0.00000   0.16934
+  18       10D 0        0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000
+          Condensed to atoms (all electrons):
+               1
+     1  N    7.000000
+          Atomic-Atomic Spin Densities.
+               1
+     1  N    3.000000
+ Mulliken charges and spin densities:
+               1          2
+     1  N    0.000000   3.000000
+ Sum of Mulliken charges =   0.00000   3.00000
+ Mulliken charges and spin densities with hydrogens summed into heavy atoms:
+               1          2
+     1  N    0.000000   3.000000
+ Electronic spatial extent (au):  <R**2>=             12.0575
+ Charge=              0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=             -5.4059   YY=             -5.4059   ZZ=             -5.4059
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=              0.0000   YY=              0.0000   ZZ=              0.0000
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
+  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
+  YYZ=              0.0000  XYZ=              0.0000
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=             -4.7175 YYYY=             -4.7175 ZZZZ=             -4.7175 XXXY=              0.0000
+ XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
+ ZZZY=              0.0000 XXYY=             -1.5725 XXZZ=             -1.5725 YYZZ=             -1.5725
+ XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
+ N-N= 0.000000000000D+00 E-N=-1.283508910708D+02  KE= 5.440013338180D+01
+ Symmetry AG   KE= 4.877156920014D+01
+ Symmetry B1G  KE= 3.450440317682D-56
+ Symmetry B2G  KE= 3.513405451952D-56
+ Symmetry B3G  KE= 3.518769573816D-56
+ Symmetry AU   KE= 2.323981934986D-57
+ Symmetry B1U  KE= 1.876188060555D+00
+ Symmetry B2U  KE= 1.876188060555D+00
+ Symmetry B3U  KE= 1.876188060555D+00
+ Orbital energies and kinetic energies (alpha):
+                                 1                 2
+   1         (A1G)--O        -15.672311         22.155526
+   2         (A1G)--O         -1.150848          2.230258
+   3         (T1U)--O         -0.567242          1.876188
+   4         (T1U)--O         -0.567242          1.876188
+   5         (T1U)--O         -0.567242          1.876188
+   6         (A1G)--V          0.427475          1.199801
+   7         (T1U)--V          0.440561          0.968745
+   8         (T1U)--V          0.440561          0.968745
+   9         (T1U)--V          0.440561          0.968745
+  10         (EG)--V           0.877197          1.125248
+  11         (EG)--V           0.877197          1.125248
+  12         (T2G)--V          0.877197          1.125248
+  13         (T2G)--V          0.877197          1.125248
+  14         (T2G)--V          0.877197          1.125248
+  15         (T1U)--V          2.076180          4.092145
+  16         (T1U)--V          2.076180          4.092145
+  17         (T1U)--V          2.076180          4.092145
+  18         V                 2.655129          2.967244
+  19         V                 2.655129          2.967244
+  20         V                 2.655129          2.967244
+  21         V                 2.655129          2.967244
+  22         V                 2.655129          2.967244
+  23         V                 2.655129          2.967244
+  24         (A2U)--V          2.655129          2.967244
+  25         (A1G)--V          2.681545          6.648416
+  26         (T2G)--V          3.002745          4.024956
+  27         (T2G)--V          3.002745          4.024956
+  28         (T2G)--V          3.002745          4.024956
+  29         (EG)--V           3.002745          4.024956
+  30         (EG)--V           3.002745          4.024956
+  31         (T2G)--V          7.155957          7.848500
+  32         V                 7.155957          7.848500
+  33         V                 7.155957          7.848500
+  34         V                 7.155957          7.848500
+  35         (T2G)--V          7.155957          7.848500
+  36         (T2G)--V          7.155957          7.848500
+  37         V                 7.155957          7.848500
+  38         V                 7.155957          7.848500
+  39         V                 7.155957          7.848500
+  40         (T1U)--V          8.120451         15.476050
+  41         (T1U)--V          8.120451         15.476050
+  42         (T1U)--V          8.120451         15.476050
+  43         (A2U)--V          8.789692         10.413698
+  44         V                 8.789692         10.413698
+  45         V                 8.789692         10.413698
+  46         V                 8.789692         10.413698
+  47         V                 8.789692         10.413698
+  48         V                 8.789692         10.413698
+  49         V                 8.789692         10.413698
+  50         (T2G)--V          9.366606         12.563417
+  51         (T2G)--V          9.366606         12.563417
+  52         (T2G)--V          9.366606         12.563417
+  53         (EG)--V           9.366606         12.563417
+  54         (EG)--V           9.366606         12.563417
+  55         (A1G)--V         29.200860         72.474362
+ Total kinetic energy from orbitals= 6.002869756347D+01
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  N(14)              0.00000       0.00000       0.00000       0.00000
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     1 N(14)  Bbb     0.0000     0.000     0.000     0.000  0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+ 
+
+ ---------------------------------------------------------------------------------
+
+ No NMR shielding tensors so no spin-rotation constants.
+ Leave Link  601 at Fri Mar 29 14:17:55 2019, MaxMem=    33554432 cpu:         0.4
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
+ 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\N1(4)\LOOS\29-Mar-2019\
+ 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\
+ 0,4\N\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-54.4001759\MP2=-54.534
+ 7596\MP3=-54.5491699\PUHF=-54.4001759\PMP2-0=-54.5347596\MP4SDQ=-54.55
+ 01457\CCSD=-54.5500386\CCSD(T)=-54.5530778\RMSD=3.234e-09\PG=OH [O(N1)
+ ]\\@
+
+
+ IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD.
+                     FRENCH PROVERB.
+ Job cpu time:       0 days  0 hours  1 minutes 29.4 seconds.
+ File lengths (MBytes):  RWF=     92 Int=      0 D2E=      0 Chk=      1 Scr=      1
+ Normal termination of Gaussian 09 at Fri Mar 29 14:17:56 2019.
diff --git a/G09/Small_core/Atoms/v5z/Na.g09_zmat b/G09/Small_core/Atoms/v5z/Na.g09_zmat
new file mode 100644
index 0000000..5da4012
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/Na.g09_zmat
@@ -0,0 +1,2 @@
+0,2
+Na
diff --git a/G09/Small_core/Atoms/v5z/Na.inp b/G09/Small_core/Atoms/v5z/Na.inp
new file mode 100644
index 0000000..f92de0f
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/Na.inp
@@ -0,0 +1,10 @@
+%mem=100GB
+%nproc=24
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+
+G2
+
+0,2
+Na
+
+
diff --git a/G09/Small_core/Atoms/v5z/Na.out b/G09/Small_core/Atoms/v5z/Na.out
new file mode 100644
index 0000000..4710c8a
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/Na.out
@@ -0,0 +1,2751 @@
+ Entering Gaussian System, Link 0=g09
+ Input=Na.inp
+ Output=Na.out
+ Initial command:
+ /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44460.inp" -scrdir="/mnt/beegfs/tmpdir/42184/"
+ Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID=     44461.
+  
+ Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
+            Gaussian, Inc.  All Rights Reserved.
+  
+ This is part of the Gaussian(R) 09 program.  It is based on
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+  
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+  
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+  
+ The following legend is applicable only to US Government
+ contracts under FAR:
+  
+                    RESTRICTED RIGHTS LEGEND
+  
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+  
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+  
+  
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+  
+
+ Cite this work as:
+ Gaussian 09, Revision D.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
+ G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
+ A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
+ M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
+ Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
+ J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
+ K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
+ K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
+ M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
+ V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
+ O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
+ R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
+ P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
+ O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
+ and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
+ 
+ ******************************************
+ Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
+                29-Mar-2019 
+ ******************************************
+ -------------------------------------------------------------
+ #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+ -------------------------------------------------------------
+ 1/38=1/1;
+ 2/12=2,17=6,18=5,40=1/2;
+ 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
+ 4//1;
+ 5/5=2,38=5/2;
+ 8/5=-1,6=4,9=120000,10=3/1,4;
+ 9/5=7,14=2/13;
+ 6/7=3/1;
+ 99/5=1,9=1/99;
+ Leave Link    1 at Fri Mar 29 14:17:56 2019, MaxMem=           0 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
+ --
+ G2
+ --
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 2
+ Na
+ 
+ NAtoms=      1 NQM=        1 NQMF=       0 NMMI=      0 NMMIF=      0
+                NMic=       0 NMicF=      0.
+                    Isotopes and Nuclear Properties:
+ (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
+  in nuclear magnetons)
+
+  Atom         1
+ IAtWgt=          23
+ AtmWgt=  22.9897697
+ NucSpn=           3
+ AtZEff=   0.0000000
+ NQMom=   10.4000000
+ NMagM=    2.2175200
+ AtZNuc=  11.0000000
+ Leave Link  101 at Fri Mar 29 14:17:56 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
+                          Input orientation:                          
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1         11           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Stoichiometry    Na(2)
+ Framework group  OH[O(Na)]
+ Deg. of freedom     0
+ Full point group                 OH      NOp  48
+ Largest Abelian subgroup         D2H     NOp   8
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:                         
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1         11           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Leave Link  202 at Fri Mar 29 14:17:56 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
+ Standard basis: CC-pVQZ (5D, 7F)
+ Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
+ Ernie:  19 primitive shells out of 78 were deleted.
+ AO basis set (Overlap normalization):
+ Atom Na1      Shell     1 S  14     bf    1 -     1          0.000000000000          0.000000000000          0.000000000000
+      0.1224000000D+07  0.4792154615D-05
+      0.1832000000D+06  0.3726449110D-04
+      0.4170000000D+05  0.1959625193D-03
+      0.1181000000D+05  0.8272533864D-03
+      0.3853000000D+04  0.3004534110D-02
+      0.1391000000D+04  0.9709681090D-02
+      0.5425000000D+03  0.2825320047D-01
+      0.2249000000D+03  0.7325825461D-01
+      0.9793000000D+02  0.1630236825D+00
+      0.4431000000D+02  0.2889714955D+00
+      0.2065000000D+02  0.3472702117D+00
+      0.9729000000D+01  0.2072685447D+00
+      0.4228000000D+01  0.3243841434D-01
+      0.1969000000D+01 -0.2078943327D-02
+ Atom Na1      Shell     2 S  10     bf    2 -     2          0.000000000000          0.000000000000          0.000000000000
+      0.1391000000D+04 -0.1292936994D-04
+      0.5425000000D+03 -0.1569396951D-03
+      0.2249000000D+03 -0.1036932547D-02
+      0.9793000000D+02 -0.5664146644D-02
+      0.4431000000D+02 -0.2308541221D-01
+      0.2065000000D+02 -0.6971154192D-01
+      0.9729000000D+01 -0.8872047596D-01
+      0.4228000000D+01  0.1294285087D+00
+      0.1969000000D+01  0.4857555646D+00
+      0.8890000000D+00  0.5097058170D+00
+ Atom Na1      Shell     3 S   8     bf    3 -     3          0.000000000000          0.000000000000          0.000000000000
+      0.2249000000D+03 -0.6495730902D-04
+      0.4431000000D+02 -0.4938264843D-03
+      0.2065000000D+02  0.7905361298D-03
+      0.9729000000D+01  0.4544575310D-03
+      0.4228000000D+01 -0.3389220819D-02
+      0.1969000000D+01 -0.6468630557D-01
+      0.8890000000D+00 -0.2384808502D+00
+      0.3964000000D+00 -0.7327577487D+00
+ Atom Na1      Shell     4 S   1     bf    4 -     4          0.000000000000          0.000000000000          0.000000000000
+      0.6993000000D-01  0.1000000000D+01
+ Atom Na1      Shell     5 S   1     bf    5 -     5          0.000000000000          0.000000000000          0.000000000000
+      0.3289000000D-01  0.1000000000D+01
+ Atom Na1      Shell     6 S   1     bf    6 -     6          0.000000000000          0.000000000000          0.000000000000
+      0.1612000000D-01  0.1000000000D+01
+ Atom Na1      Shell     7 P   8     bf    7 -     9          0.000000000000          0.000000000000          0.000000000000
+      0.4134000000D+03  0.9089668641D-03
+      0.9798000000D+02  0.7423195038D-02
+      0.3137000000D+02  0.3576976302D-01
+      0.1162000000D+02  0.1185485157D+00
+      0.4671000000D+01  0.2614016144D+00
+      0.1918000000D+01  0.3782175436D+00
+      0.7775000000D+00  0.3336340335D+00
+      0.3013000000D+00  0.1179636479D+00
+ Atom Na1      Shell     8 P   7     bf   10 -    12          0.000000000000          0.000000000000          0.000000000000
+      0.3137000000D+02 -0.5013659002D-03
+      0.1162000000D+02 -0.9915860749D-02
+      0.4671000000D+01 -0.3270899287D-01
+      0.1918000000D+01 -0.7693337050D-01
+      0.7775000000D+00 -0.2098547354D+00
+      0.3013000000D+00 -0.1513205067D+01
+      0.2275000000D+00  0.2482583570D+01
+ Atom Na1      Shell     9 P   1     bf   13 -    15          0.000000000000          0.000000000000          0.000000000000
+      0.7527000000D-01  0.1000000000D+01
+ Atom Na1      Shell    10 P   1     bf   16 -    18          0.000000000000          0.000000000000          0.000000000000
+      0.3126000000D-01  0.1000000000D+01
+ Atom Na1      Shell    11 P   1     bf   19 -    21          0.000000000000          0.000000000000          0.000000000000
+      0.1342000000D-01  0.1000000000D+01
+ Atom Na1      Shell    12 D   1     bf   22 -    26          0.000000000000          0.000000000000          0.000000000000
+      0.1538000000D+00  0.1000000000D+01
+ Atom Na1      Shell    13 D   1     bf   27 -    31          0.000000000000          0.000000000000          0.000000000000
+      0.8650000000D-01  0.1000000000D+01
+ Atom Na1      Shell    14 D   1     bf   32 -    36          0.000000000000          0.000000000000          0.000000000000
+      0.4870000000D-01  0.1000000000D+01
+ Atom Na1      Shell    15 F   1     bf   37 -    43          0.000000000000          0.000000000000          0.000000000000
+      0.1912000000D+00  0.1000000000D+01
+ Atom Na1      Shell    16 F   1     bf   44 -    50          0.000000000000          0.000000000000          0.000000000000
+      0.1036000000D+00  0.1000000000D+01
+ Atom Na1      Shell    17 G   1     bf   51 -    59          0.000000000000          0.000000000000          0.000000000000
+      0.1722000000D+00  0.1000000000D+01
+ There are    21 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B1G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B2G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B3G symmetry.
+ There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    11 symmetry adapted cartesian basis functions of B1U symmetry.
+ There are    11 symmetry adapted cartesian basis functions of B2U symmetry.
+ There are    11 symmetry adapted cartesian basis functions of B3U symmetry.
+ There are    15 symmetry adapted basis functions of AG  symmetry.
+ There are     5 symmetry adapted basis functions of B1G symmetry.
+ There are     5 symmetry adapted basis functions of B2G symmetry.
+ There are     5 symmetry adapted basis functions of B3G symmetry.
+ There are     2 symmetry adapted basis functions of AU  symmetry.
+ There are     9 symmetry adapted basis functions of B1U symmetry.
+ There are     9 symmetry adapted basis functions of B2U symmetry.
+ There are     9 symmetry adapted basis functions of B3U symmetry.
+    59 basis functions,   142 primitive gaussians,    74 cartesian basis functions
+     6 alpha electrons        5 beta electrons
+       nuclear repulsion energy         0.0000000000 Hartrees.
+ IExCor=    0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
+ ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
+ IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
+ NAtoms=    1 NActive=    1 NUniq=    1 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ Leave Link  301 at Fri Mar 29 14:17:57 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
+ NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
+         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
+ One-electron integrals computed using PRISM.
+ NBasis=    59 RedAO= T EigKep=  3.46D-02  NBF=    15     5     5     5     2     9     9     9
+ NBsUse=    59 1.00D-06 EigRej= -1.00D+00 NBFU=    15     5     5     5     2     9     9     9
+ Leave Link  302 at Fri Mar 29 14:17:57 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
+ DipDrv:  MaxL=1.
+ Leave Link  303 at Fri Mar 29 14:17:57 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
+ ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       5 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Harris En= -161.636070252601    
+ JPrj=0 DoOrth=F DoCkMO=F.
+ Initial guess orbital symmetries:
+       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
+       Virtual   (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
+                 (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U)
+                 (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U)
+                 (A2U) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
+                 (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T2G)
+                 (T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U)
+                 (A2U) (T1U) (T1U) (T1U) (A1G)
+ The electronic state of the initial guess is 2-A1G.
+ Leave Link  401 at Fri Mar 29 14:17:57 2019, MaxMem=    33554432 cpu:         0.3
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
+ Restricted open shell SCF:
+ Using DIIS extrapolation, IDIIS=  1040.
+ Integral symmetry usage will be decided dynamically.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=6183237.
+ IVT=       36771 IEndB=       36771 NGot=    33554432 MDV=    33102763
+ LenX=    33102763 LenY=    33096846
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1770 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+
+ Cycle   1  Pass 1  IDiag  1:
+ E= -161.846043074585    
+ DIIS: error= 6.56D-02 at cycle   1 NSaved=   1.
+ NSaved= 1 IEnMin= 1 EnMin= -161.846043074585     IErMin= 1 ErrMin= 6.56D-02
+ ErrMax= 6.56D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-02 BMatP= 3.29D-02
+ IDIUse=3 WtCom= 3.44D-01 WtEn= 6.56D-01
+ Coeff-Com:  0.100D+01
+ Coeff-En:   0.100D+01
+ Coeff:      0.100D+01
+ Gap=     0.090 Goal=   None    Shift=    0.000
+ GapD=    0.090 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
+ Damping current iteration by 2.50D-01
+ RMSDP=2.23D-03 MaxDP=7.54D-02              OVMax= 2.33D-02
+
+ Cycle   2  Pass 1  IDiag  1:
+ E= -161.849130734772     Delta-E=       -0.003087660187 Rises=F Damp=T
+ DIIS: error= 4.91D-02 at cycle   2 NSaved=   2.
+ NSaved= 2 IEnMin= 2 EnMin= -161.849130734772     IErMin= 2 ErrMin= 4.91D-02
+ ErrMax= 4.91D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-02 BMatP= 3.29D-02
+ IDIUse=3 WtCom= 5.09D-01 WtEn= 4.91D-01
+ Coeff-Com: -0.298D+01 0.398D+01
+ Coeff-En:   0.000D+00 0.100D+01
+ Coeff:     -0.152D+01 0.252D+01
+ Gap=     0.071 Goal=   None    Shift=    0.000
+ RMSDP=1.89D-03 MaxDP=5.55D-02 DE=-3.09D-03 OVMax= 2.43D-02
+
+ Cycle   3  Pass 1  IDiag  1:
+ E= -161.858580382914     Delta-E=       -0.009449648141 Rises=F Damp=F
+ DIIS: error= 2.18D-03 at cycle   3 NSaved=   3.
+ NSaved= 3 IEnMin= 3 EnMin= -161.858580382914     IErMin= 3 ErrMin= 2.18D-03
+ ErrMax= 2.18D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-05 BMatP= 1.85D-02
+ IDIUse=3 WtCom= 9.78D-01 WtEn= 2.18D-02
+ Coeff-Com: -0.134D+01 0.178D+01 0.558D+00
+ Coeff-En:   0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.131D+01 0.174D+01 0.568D+00
+ Gap=     0.071 Goal=   None    Shift=    0.000
+ RMSDP=7.90D-04 MaxDP=4.56D-02 DE=-9.45D-03 OVMax= 8.41D-03
+
+ Cycle   4  Pass 1  IDiag  1:
+ E= -161.858650171856     Delta-E=       -0.000069788942 Rises=F Damp=F
+ DIIS: error= 1.02D-03 at cycle   4 NSaved=   4.
+ NSaved= 4 IEnMin= 4 EnMin= -161.858650171856     IErMin= 4 ErrMin= 1.02D-03
+ ErrMax= 1.02D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-06 BMatP= 4.40D-05
+ IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02
+ Coeff-Com: -0.511D+00 0.682D+00-0.749D+00 0.158D+01
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.506D+00 0.675D+00-0.741D+00 0.157D+01
+ Gap=     0.071 Goal=   None    Shift=    0.000
+ RMSDP=6.04D-04 MaxDP=3.75D-02 DE=-6.98D-05 OVMax= 6.34D-03
+
+ Cycle   5  Pass 1  IDiag  1:
+ E= -161.858672744273     Delta-E=       -0.000022572418 Rises=F Damp=F
+ DIIS: error= 3.47D-04 at cycle   5 NSaved=   5.
+ NSaved= 5 IEnMin= 5 EnMin= -161.858672744273     IErMin= 5 ErrMin= 3.47D-04
+ ErrMax= 3.47D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 9.04D-06
+ IDIUse=3 WtCom= 9.97D-01 WtEn= 3.47D-03
+ Coeff-Com: -0.140D+00 0.188D+00-0.100D+00-0.238D+00 0.129D+01
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.140D+00 0.187D+00-0.100D+00-0.237D+00 0.129D+01
+ Gap=     0.071 Goal=   None    Shift=    0.000
+ RMSDP=2.88D-04 MaxDP=1.83D-02 DE=-2.26D-05 OVMax= 3.17D-03
+
+ Cycle   6  Pass 1  IDiag  1:
+ E= -161.858676181698     Delta-E=       -0.000003437424 Rises=F Damp=F
+ DIIS: error= 9.29D-05 at cycle   6 NSaved=   6.
+ NSaved= 6 IEnMin= 6 EnMin= -161.858676181698     IErMin= 6 ErrMin= 9.29D-05
+ ErrMax= 9.29D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.70D-08 BMatP= 1.04D-06
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.188D-01-0.253D-01 0.655D-02 0.567D-01-0.586D+00 0.153D+01
+ Coeff:      0.188D-01-0.253D-01 0.655D-02 0.567D-01-0.586D+00 0.153D+01
+ Gap=     0.071 Goal=   None    Shift=    0.000
+ RMSDP=1.07D-04 MaxDP=6.90D-03 DE=-3.44D-06 OVMax= 1.19D-03
+
+ Cycle   7  Pass 1  IDiag  1:
+ E= -161.858676405937     Delta-E=       -0.000000224239 Rises=F Damp=F
+ DIIS: error= 1.18D-05 at cycle   7 NSaved=   7.
+ NSaved= 7 IEnMin= 7 EnMin= -161.858676405937     IErMin= 7 ErrMin= 1.18D-05
+ ErrMax= 1.18D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-09 BMatP= 6.70D-08
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.220D-02 0.294D-02-0.982D-03-0.112D-02 0.698D-01-0.987D-01
+ Coeff-Com:  0.103D+01
+ Coeff:     -0.220D-02 0.294D-02-0.982D-03-0.112D-02 0.698D-01-0.987D-01
+ Coeff:      0.103D+01
+ Gap=     0.071 Goal=   None    Shift=    0.000
+ RMSDP=1.45D-05 MaxDP=9.35D-04 DE=-2.24D-07 OVMax= 1.57D-04
+
+ Cycle   8  Pass 1  IDiag  1:
+ E= -161.858676410059     Delta-E=       -0.000000004122 Rises=F Damp=F
+ DIIS: error= 1.48D-06 at cycle   8 NSaved=   8.
+ NSaved= 8 IEnMin= 8 EnMin= -161.858676410059     IErMin= 8 ErrMin= 1.48D-06
+ ErrMax= 1.48D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 1.27D-09
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.504D-04-0.678D-04-0.334D-04-0.113D-03-0.515D-02-0.591D-02
+ Coeff-Com: -0.789D-01 0.109D+01
+ Coeff:      0.504D-04-0.678D-04-0.334D-04-0.113D-03-0.515D-02-0.591D-02
+ Coeff:     -0.789D-01 0.109D+01
+ Gap=     0.071 Goal=   None    Shift=    0.000
+ RMSDP=1.58D-06 MaxDP=1.02D-04 DE=-4.12D-09 OVMax= 1.72D-05
+
+ Cycle   9  Pass 1  IDiag  1:
+ E= -161.858676410117     Delta-E=       -0.000000000059 Rises=F Damp=F
+ DIIS: error= 3.36D-08 at cycle   9 NSaved=   9.
+ NSaved= 9 IEnMin= 9 EnMin= -161.858676410117     IErMin= 9 ErrMin= 3.36D-08
+ ErrMax= 3.36D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-15 BMatP= 1.74D-11
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.537D-05-0.717D-05 0.905D-05-0.124D-04 0.112D-03 0.539D-03
+ Coeff-Com:  0.844D-03-0.343D-01 0.103D+01
+ Coeff:      0.537D-05-0.717D-05 0.905D-05-0.124D-04 0.112D-03 0.539D-03
+ Coeff:      0.844D-03-0.343D-01 0.103D+01
+ Gap=     0.071 Goal=   None    Shift=    0.000
+ RMSDP=3.26D-08 MaxDP=2.10D-06 DE=-5.88D-11 OVMax= 3.71D-07
+
+ Cycle  10  Pass 1  IDiag  1:
+ E= -161.858676410118     Delta-E=        0.000000000000 Rises=F Damp=F
+ DIIS: error= 3.46D-09 at cycle  10 NSaved=  10.
+ NSaved=10 IEnMin=10 EnMin= -161.858676410118     IErMin=10 ErrMin= 3.46D-09
+ ErrMax= 3.46D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-17 BMatP= 9.38D-15
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.866D-07 0.115D-06-0.111D-06 0.897D-06 0.566D-06 0.196D-04
+ Coeff-Com: -0.277D-05-0.374D-03-0.428D-01 0.104D+01
+ Coeff:     -0.866D-07 0.115D-06-0.111D-06 0.897D-06 0.566D-06 0.196D-04
+ Coeff:     -0.277D-05-0.374D-03-0.428D-01 0.104D+01
+ Gap=     0.071 Goal=   None    Shift=    0.000
+ RMSDP=3.64D-09 MaxDP=2.35D-07 DE=-5.68D-14 OVMax= 4.01D-08
+
+ SCF Done:  E(ROHF) =  -161.858676410     A.U. after   10 cycles
+            NFock= 10  Conv=0.36D-08     -V/T= 2.0000
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
+ <L.S>= 0.000000000000E+00
+ KE= 1.618580649570D+02 PE=-3.897332453898D+02 EE= 6.601650402265D+01
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     0.7500,   after     0.7500
+ Leave Link  502 at Fri Mar 29 14:18:02 2019, MaxMem=    33554432 cpu:         2.4
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
+ Windowed orbitals will be sorted by symmetry type.
+ GenMOA:  NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
+ FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
+ IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
+ ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV=-2 UseB2=F ITyADJ=14
+ ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ Largest valence mixing into a core orbital is  2.84D-05
+ Largest core mixing into a valence orbital is  1.38D-05
+ Largest valence mixing into a core orbital is  2.83D-05
+ Largest core mixing into a valence orbital is  1.36D-05
+ Range of M.O.s used for correlation:     2    59
+ NBasis=    59 NAE=     6 NBE=     5 NFC=     1 NFV=     0
+ NROrb=     58 NOA=     5 NOB=     4 NVA=    53 NVB=    54
+ Singles contribution to E2=   -0.3248211341D-04
+ Leave Link  801 at Fri Mar 29 14:18:03 2019, MaxMem=    33554432 cpu:         1.3
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
+ Open-shell transformation, MDV=    33554432 ITran=4 ISComp=2.
+ Semi-Direct transformation.
+ ModeAB=           2 MOrb=             5 LenV=      33171325
+ LASXX=        58002 LTotXX=       58002 LenRXX=       58002
+ LTotAB=       62647 MaxLAS=      804750 LenRXY=      804750
+ NonZer=      878700 LenScr=     1966080 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      2828832
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=1 Pass  1:  I=   1 to   5.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ ModeAB=           2 MOrb=             4 LenV=      33171325
+ LASXX=        46783 LTotXX=       46783 LenRXX=      643800
+ LTotAB=       41778 MaxLAS=      643800 LenRXY=       41778
+ NonZer=      702960 LenScr=     1572864 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      2258442
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=2 Pass  1:  I=   1 to   4.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ Spin components of T(2) and E(2):
+     alpha-alpha T2 =       0.4477787337D-03 E2=     -0.1675430385D-02
+     alpha-beta  T2 =       0.1593305103D-02 E2=     -0.8255429124D-02
+     beta-beta   T2 =       0.1801071206D-03 E2=     -0.9040005745D-03
+ ANorm=    0.1001118582D+01
+ E2 =    -0.1086734220D-01 EUMP2 =    -0.16186954375231D+03
+ (S**2,0)=  0.75000D+00           (S**2,1)=  0.75000D+00
+ E(PUHF)=      -0.16185867641D+03        E(PMP2)=      -0.16186954375D+03
+ Leave Link  804 at Fri Mar 29 14:18:11 2019, MaxMem=    33554432 cpu:         6.8
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
+ CIDS:  MDV=    33554432.
+ Frozen-core window:  NFC=   1 NFV=   0.
+ IFCWin=0 IBDFC=1 NFBD=     0     0 NFCmp=     0     0 NFFFC=     0     0
+ Using original routines for 1st iteration, S=T.
+ Using DD4UQ or CC4UQ for 2nd and later iterations.
+ Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=6087891.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1770 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ CCSD(T)
+ =======
+ Iterations=  50 Convergence= 0.100D-06
+ Iteration Nr.   1
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ MP4(R+Q)=  0.66691394D-03
+ Maximum subspace dimension=  5
+ Norm of the A-vectors is  2.8681850D-04 conv= 1.00D-05.
+ RLE energy=       -0.0108636701
+ E3=       -0.66309440D-03        EROMP3=      -0.16187020685D+03
+ E4(SDQ)=  -0.35833961D-03        ROMP4(SDQ)=  -0.16187056519D+03
+ VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
+ DE(Corr)= -0.10863669E-01 E(Corr)=     -161.86954008    
+ NORM(A)=   0.10011177D+01
+ Iteration Nr.   2
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ Norm of the A-vectors is  3.0138595D-02 conv= 1.00D-05.
+ RLE energy=       -0.0108730205
+ DE(Corr)= -0.11517760E-01 E(CORR)=     -161.87019417     Delta=-6.54D-04
+ NORM(A)=   0.10011198D+01
+ Iteration Nr.   3
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ Norm of the A-vectors is  2.9762325D-02 conv= 1.00D-05.
+ RLE energy=       -0.0107588068
+ DE(Corr)= -0.11522632E-01 E(CORR)=     -161.87019904     Delta=-4.87D-06
+ NORM(A)=   0.10010944D+01
+ Iteration Nr.   4
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ Norm of the A-vectors is  3.2946322D-02 conv= 1.00D-05.
+ RLE energy=       -0.0117322811
+ DE(Corr)= -0.11477372E-01 E(CORR)=     -161.87015378     Delta= 4.53D-05
+ NORM(A)=   0.10014262D+01
+ Iteration Nr.   5
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ Norm of the A-vectors is  6.0321821D-03 conv= 1.00D-05.
+ RLE energy=       -0.0114876679
+ DE(Corr)= -0.11864468E-01 E(CORR)=     -161.87054088     Delta=-3.87D-04
+ NORM(A)=   0.10013208D+01
+ Iteration Nr.   6
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ Norm of the A-vectors is  1.2974701D-02 conv= 1.00D-05.
+ RLE energy=       -0.0119537461
+ DE(Corr)= -0.11766227E-01 E(CORR)=     -161.87044264     Delta= 9.82D-05
+ NORM(A)=   0.10015474D+01
+ Iteration Nr.   7
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ Norm of the A-vectors is  6.2539400D-05 conv= 1.00D-05.
+ RLE energy=       -0.0119534881
+ DE(Corr)= -0.11953857E-01 E(CORR)=     -161.87063027     Delta=-1.88D-04
+ NORM(A)=   0.10015470D+01
+ Iteration Nr.   8
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ Norm of the A-vectors is  8.7203833D-06 conv= 1.00D-05.
+ RLE energy=       -0.0119534677
+ DE(Corr)= -0.11953486E-01 E(CORR)=     -161.87062990     Delta= 3.71D-07
+ NORM(A)=   0.10015470D+01
+ Iteration Nr.   9
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        56
+ NAB=    20 NAA=    10 NBB=     6.
+ Norm of the A-vectors is  2.1313144D-06 conv= 1.00D-05.
+ RLE energy=       -0.0119534711
+ DE(Corr)= -0.11953464E-01 E(CORR)=     -161.87062987     Delta= 2.15D-08
+ NORM(A)=   0.10015470D+01
+ CI/CC converged in    9 iterations to DelEn= 2.15D-08 Conv= 1.00D-07 ErrA1= 2.13D-06 Conv= 1.00D-05
+ Largest amplitude= 1.21D-02
+ Time for triples=      183.85 seconds.
+ T4(CCSD)= -0.24345080D-03
+ T5(CCSD)=  0.18361608D-04
+ CCSD(T)= -0.16187085496D+03
+ Discarding MO integrals.
+ Leave Link  913 at Fri Mar 29 15:02:49 2019, MaxMem=    33554432 cpu:       189.4
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
+ Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
+
+ **********************************************************************
+
+            Population analysis using the SCF density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
+       Virtual   (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
+                 (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U)
+                 (EG) (T2G) (EG) (T2G) (T2G) (?A) (A2U) (?A) (?A)
+                 (?A) (?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (T1U)
+                 (T1U) (T1U) (T2G) (?B) (?B) (?B) (?B) (?B) (?B)
+                 (T2G) (T2G) (?A) (?A) (A2U) (?A) (?A) (?A) (?A)
+                 (A1G)
+ The electronic state is 2-A1G.
+ Alpha  occ. eigenvalues --  -40.47993  -2.80064  -1.51976  -1.51976  -1.51976
+ Alpha  occ. eigenvalues --   -0.18210
+ Alpha virt. eigenvalues --    0.01680   0.01680   0.01680   0.04314   0.06846
+ Alpha virt. eigenvalues --    0.06846   0.06846   0.12025   0.12025   0.12025
+ Alpha virt. eigenvalues --    0.12025   0.12025   0.22430   0.23753   0.23753
+ Alpha virt. eigenvalues --    0.23753   0.34449   0.34449   0.34449   0.34449
+ Alpha virt. eigenvalues --    0.34449   0.38420   0.38420   0.38420   0.38420
+ Alpha virt. eigenvalues --    0.38420   0.38420   0.38420   0.76216   0.76216
+ Alpha virt. eigenvalues --    0.76216   0.76216   0.76216   0.88800   0.88800
+ Alpha virt. eigenvalues --    0.88800   0.89126   0.89126   0.89126   0.89126
+ Alpha virt. eigenvalues --    0.89126   0.89126   0.89126   0.89126   0.89126
+ Alpha virt. eigenvalues --    1.03074   1.03074   1.03074   1.03074   1.03074
+ Alpha virt. eigenvalues --    1.03074   1.03074   1.95697
+     Molecular Orbital Coefficients:
+                           1         2         3         4         5
+                       (A1G)--O  (A1G)--O  (T1U)--O  (T1U)--O  (T1U)--O
+     Eigenvalues --   -40.47993  -2.80064  -1.51976  -1.51976  -1.51976
+   1 1   Na 1S          0.99933  -0.24491   0.00000   0.00000   0.00000
+   2        2S          0.00298   0.82791   0.00000   0.00000   0.00000
+   3        3S          0.00024  -0.22280   0.00000   0.00000   0.00000
+   4        4S          0.00009   0.00310   0.00000   0.00000   0.00000
+   5        5S         -0.00008  -0.00156   0.00000   0.00000   0.00000
+   6        6S          0.00003   0.00056   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.99926
+   8        7PY         0.00000   0.00000   0.00000   0.99926   0.00000
+   9        7PZ         0.00000   0.00000   0.99926   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000  -0.00593
+  11        8PY         0.00000   0.00000   0.00000  -0.00593   0.00000
+  12        8PZ         0.00000   0.00000  -0.00593   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00569
+  14        9PY         0.00000   0.00000   0.00000   0.00569   0.00000
+  15        9PZ         0.00000   0.00000   0.00569   0.00000   0.00000
+  16       10PX         0.00000   0.00000   0.00000   0.00000  -0.00171
+  17       10PY         0.00000   0.00000   0.00000  -0.00171   0.00000
+  18       10PZ         0.00000   0.00000  -0.00171   0.00000   0.00000
+  19       11PX         0.00000   0.00000   0.00000   0.00000   0.00055
+  20       11PY         0.00000   0.00000   0.00000   0.00055   0.00000
+  21       11PZ         0.00000   0.00000   0.00055   0.00000   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                           6         7         8         9        10
+                       (A1G)--O  (T1U)--V  (T1U)--V  (T1U)--V  (A1G)--V
+     Eigenvalues --    -0.18210   0.01680   0.01680   0.01680   0.04314
+   1 1   Na 1S          0.03686   0.00000   0.00000   0.00000   0.01218
+   2        2S         -0.13386   0.00000   0.00000   0.00000  -0.06908
+   3        3S          0.18985   0.00000   0.00000   0.00000   0.02061
+   4        4S          0.44006   0.00000   0.00000   0.00000  -0.64060
+   5        5S          0.53897   0.00000   0.00000   0.00000   3.17849
+   6        6S          0.13388   0.00000   0.00000   0.00000  -2.88127
+   7        7PX         0.00000   0.00000   0.00000  -0.05009   0.00000
+   8        7PY         0.00000  -0.05009   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000  -0.05009   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000  -0.02436   0.00000
+  11        8PY         0.00000  -0.02436   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000  -0.02436   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.22316   0.00000
+  14        9PY         0.00000   0.22316   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.22316   0.00000   0.00000
+  16       10PX         0.00000   0.00000   0.00000  -0.34123   0.00000
+  17       10PY         0.00000  -0.34123   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000  -0.34123   0.00000   0.00000
+  19       11PX         0.00000   0.00000   0.00000   1.17759   0.00000
+  20       11PY         0.00000   1.17759   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   1.17759   0.00000   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          11        12        13        14        15
+                       (T1U)--V  (T1U)--V  (T1U)--V  (T2G)--V  (T2G)--V
+     Eigenvalues --     0.06846   0.06846   0.06846   0.12025   0.12025
+   1 1   Na 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.00000  -0.05157   0.00000   0.00000
+   8        7PY         0.00000  -0.05157   0.00000   0.00000   0.00000
+   9        7PZ        -0.05157   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.10853   0.00000   0.00000
+  11        8PY         0.00000   0.10853   0.00000   0.00000   0.00000
+  12        8PZ         0.10853   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000  -0.34823   0.00000   0.00000
+  14        9PY         0.00000  -0.34823   0.00000   0.00000   0.00000
+  15        9PZ        -0.34823   0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.00000   0.00000   2.02252   0.00000   0.00000
+  17       10PY         0.00000   2.02252   0.00000   0.00000   0.00000
+  18       10PZ         2.02252   0.00000   0.00000   0.00000   0.00000
+  19       11PX         0.00000   0.00000  -1.43608   0.00000   0.00000
+  20       11PY         0.00000  -1.43608   0.00000   0.00000   0.00000
+  21       11PZ        -1.43608   0.00000   0.00000   0.00000   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.35036   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.35036
+  27       13D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000  -1.07806   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000  -1.07806
+  32       14D 0        0.00000   0.00000   0.00000   0.00000   0.00000
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+  34       14D-1        0.00000   0.00000   0.00000   1.68480   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   1.68480
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+  38       15F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          16        17        18        19        20
+                       (T2G)--V   (EG)--V   (EG)--V  (A1G)--V  (T1U)--V
+     Eigenvalues --     0.12025   0.12025   0.12025   0.22430   0.23753
+   1 1   Na 1S          0.00000   0.00000   0.00000  -0.05060   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.08357   0.00000
+   3        3S          0.00000   0.00000   0.00000  -0.47990   0.00000
+   4        4S          0.00000   0.00000   0.00000  -3.95770   0.00000
+   5        5S          0.00000   0.00000   0.00000   5.60568   0.00000
+   6        6S          0.00000   0.00000   0.00000  -2.33062   0.00000
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.27809
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.26984
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000  -2.38743
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000   2.55936
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  19       11PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000  -0.99305
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  22       12D 0        0.00000   0.27693   0.21462   0.00000   0.00000
+  23       12D+1        0.35036   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000  -0.21462   0.27693   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000  -0.85212  -0.66038   0.00000   0.00000
+  28       13D+1       -1.07806   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.66038  -0.85212   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   1.33170   1.03205   0.00000   0.00000
+  33       14D+1        1.68480   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000  -1.03205   1.33170   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          21        22        23        24        25
+                       (T1U)--V  (T1U)--V   (EG)--V  (T2G)--V   (EG)--V
+     Eigenvalues --     0.23753   0.23753   0.34449   0.34449   0.34449
+   1 1   Na 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.27809   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.27809   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.26984   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.26984   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000  -2.38743   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PZ        -2.38743   0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.00000   2.55936   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10PZ         2.55936   0.00000   0.00000   0.00000   0.00000
+  19       11PX         0.00000  -0.99305   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21       11PZ        -0.99305   0.00000   0.00000   0.00000   0.00000
+  22       12D 0        0.00000   0.00000  -0.62519   0.00000   0.00131
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000  -0.62519   0.00000
+  25       12D+2        0.00000   0.00000  -0.00131   0.00000  -0.62519
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   2.78603   0.00000  -0.00582
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   2.78603   0.00000
+  30       13D+2        0.00000   0.00000   0.00582   0.00000   2.78603
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          26        27        28        29        30
+                       (T2G)--V  (T2G)--V      V     (A2U)--V      V
+     Eigenvalues --     0.34449   0.34449   0.38420   0.38420   0.38420
+   1 1   Na 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  19       11PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  26       12D-2       -0.62519   0.00000   0.00000   0.00000   0.00000
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+  28       13D+1        0.00000   2.78603   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        2.78603   0.00000   0.00000   0.00000   0.00000
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+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  36       14D-2       -1.75428   0.00000   0.00000   0.00000   0.00000
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+  39       15F-1        0.00000   0.00000   0.16836   0.00000   0.00000
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+  41       15F-2        0.00000   0.00000   0.00000  -0.42537   0.00000
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+  43       15F-3        0.00000   0.00000  -0.39063   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   1.27373
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000  -0.52017   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000  -0.32366
+  48       16F-2        0.00000   0.00000   0.00000   1.31421   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   1.20689   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          31        32        33        34        35
+                           V         V         V         V      (EG)--V
+     Eigenvalues --     0.38420   0.38420   0.38420   0.38420   0.76216
+   1 1   Na 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  19       11PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000  -2.72112
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  46       16F-1        0.00000   0.00000   1.20689   0.00000   0.00000
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+                          36        37        38        39        40
+                        (EG)--V  (T2G)--V  (T2G)--V  (T2G)--V  (T1U)--V
+     Eigenvalues --     0.76216   0.76216   0.76216   0.76216   0.88800
+   1 1   Na 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
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+   9        7PZ         0.00000   0.00000   0.00000   0.00000  -0.36927
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+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
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+                          41        42        43        44        45
+                       (T1U)--V  (T1U)--V  (T2G)--V      V         V
+     Eigenvalues --     0.88800   0.88800   0.89126   0.89126   0.89126
+   1 1   Na 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
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+   8        7PY         0.00000  -0.36927   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  11        8PY         0.00000  -2.23267   0.00000   0.00000   0.00000
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+                          46        47        48        49        50
+                           V         V         V         V     (T2G)--V
+     Eigenvalues --     0.89126   0.89126   0.89126   0.89126   0.89126
+   1 1   Na 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
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+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  59       17G-4        0.13361   0.00000   0.00000   0.99103   0.00000
+                          51        52        53        54        55
+                       (T2G)--V      V         V     (A2U)--V      V
+     Eigenvalues --     0.89126   1.03074   1.03074   1.03074   1.03074
+   1 1   Na 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
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+  48       16F-2        0.00000   0.00000   0.00000  -1.10060   0.00000
+  49       16F+3        0.00000  -0.39967   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.67028   0.00000   0.00000
+  51       17G 0        0.26183   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.24404   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.93375   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          56        57        58        59
+                           V         V         V     (A1G)--V
+     Eigenvalues --     1.03074   1.03074   1.03074   1.95697
+   1 1   Na 1S          0.00000   0.00000   0.00000  -0.02751
+   2        2S          0.00000   0.00000   0.00000   2.28098
+   3        3S          0.00000   0.00000   0.00000   2.95748
+   4        4S          0.00000   0.00000   0.00000   2.34926
+   5        5S          0.00000   0.00000   0.00000  -2.31852
+   6        6S          0.00000   0.00000   0.00000   0.86140
+   7        7PX         0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000
+  19       11PX         0.00000   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000
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+  35       14D+2        0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   1.65795   0.00000
+  38       15F+1       -0.60302   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   1.01132   0.00000   0.00000
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+  41       15F-2        0.00000   0.00000   0.00000   0.00000
+  42       15F+3        1.54722   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   1.31710   0.00000   0.00000
+  44       16F 0        0.00000   0.00000  -1.09886   0.00000
+  45       16F+1        0.39967   0.00000   0.00000   0.00000
+  46       16F-1        0.00000  -0.67028   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.06186   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000
+  49       16F+3       -1.02546   0.00000   0.00000   0.00000
+  50       16F-3        0.00000  -0.87294   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000
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+  54       17G+2        0.00000   0.00000   0.00000   0.00000
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+  58       17G+4        0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000
+     Alpha Density Matrix:
+                           1         2         3         4         5
+   1 1   Na 1S          1.05999
+   2        2S         -0.20472   0.70337
+   3        3S          0.06181  -0.20987   0.08568
+   4        4S          0.01555  -0.05634   0.08286   0.19367
+   5        5S          0.02017  -0.07343   0.10267   0.23718   0.29049
+   6        6S          0.00483  -0.01746   0.02529   0.05892   0.07216
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
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+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                           6         7         8         9        10
+   6        6S          0.01792
+   7        7PX         0.00000   0.99853
+   8        7PY         0.00000   0.00000   0.99853
+   9        7PZ         0.00000   0.00000   0.00000   0.99853
+  10        8PX         0.00000  -0.00592   0.00000   0.00000   0.00004
+  11        8PY         0.00000   0.00000  -0.00592   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000  -0.00592   0.00000
+  13        9PX         0.00000   0.00568   0.00000   0.00000  -0.00003
+  14        9PY         0.00000   0.00000   0.00568   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00568   0.00000
+  16       10PX         0.00000  -0.00171   0.00000   0.00000   0.00001
+  17       10PY         0.00000   0.00000  -0.00171   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000  -0.00171   0.00000
+  19       11PX         0.00000   0.00055   0.00000   0.00000   0.00000
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+  21       11PZ         0.00000   0.00000   0.00000   0.00055   0.00000
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+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
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+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          11        12        13        14        15
+  11        8PY         0.00004
+  12        8PZ         0.00000   0.00004
+  13        9PX         0.00000   0.00000   0.00003
+  14        9PY        -0.00003   0.00000   0.00000   0.00003
+  15        9PZ         0.00000  -0.00003   0.00000   0.00000   0.00003
+  16       10PX         0.00000   0.00000  -0.00001   0.00000   0.00000
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+    Full Mulliken population analysis:
+                           1         2         3         4         5
+   1 1   Na 1S          2.11863
+   2        2S         -0.09717   1.38882
+   3        3S         -0.02265   0.34399   0.13532
+   4        4S          0.00061  -0.01639  -0.04488   0.19368
+   5        5S          0.00048  -0.01356  -0.03572   0.21369   0.29049
+   6        6S          0.00006  -0.00185  -0.00539   0.04062   0.06572
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+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
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+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          36        37        38        39        40
+  36       14D-2        0.00000
+  37       15F 0        0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          41        42        43        44        45
+  41       15F-2        0.00000
+  42       15F+3        0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          46        47        48        49        50
+  46       16F-1        0.00000
+  47       16F+2        0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          51        52        53        54        55
+  51       17G 0        0.00000
+  52       17G+1        0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          56        57        58        59
+  56       17G+3        0.00000
+  57       17G-3        0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000
+     Gross orbital populations:
+                         Total     Alpha     Beta      Spin
+   1 1   Na 1S          1.99996   0.99998   0.99998   0.00001
+   2        2S          1.60384   0.80487   0.79897   0.00590
+   3        3S          0.37068   0.17049   0.20019  -0.02970
+   4        4S          0.38733   0.38619   0.00114   0.38505
+   5        5S          0.52111   0.52146  -0.00035   0.52181
+   6        6S          0.11709   0.11701   0.00008   0.11694
+   7        7PX         1.99852   0.99926   0.99926   0.00000
+   8        7PY         1.99852   0.99926   0.99926   0.00000
+   9        7PZ         1.99852   0.99926   0.99926   0.00000
+  10        8PX        -0.00046  -0.00023  -0.00023   0.00000
+  11        8PY        -0.00046  -0.00023  -0.00023   0.00000
+  12        8PZ        -0.00046  -0.00023  -0.00023   0.00000
+  13        9PX         0.00218   0.00109   0.00109   0.00000
+  14        9PY         0.00218   0.00109   0.00109   0.00000
+  15        9PZ         0.00218   0.00109   0.00109   0.00000
+  16       10PX        -0.00026  -0.00013  -0.00013   0.00000
+  17       10PY        -0.00026  -0.00013  -0.00013   0.00000
+  18       10PZ        -0.00026  -0.00013  -0.00013   0.00000
+  19       11PX         0.00003   0.00002   0.00002   0.00000
+  20       11PY         0.00003   0.00002   0.00002   0.00000
+  21       11PZ         0.00003   0.00002   0.00002   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000
+          Condensed to atoms (all electrons):
+               1
+     1  Na  11.000000
+          Atomic-Atomic Spin Densities.
+               1
+     1  Na   1.000000
+ Mulliken charges and spin densities:
+               1          2
+     1  Na   0.000000   1.000000
+ Sum of Mulliken charges =   0.00000   1.00000
+ Mulliken charges and spin densities with hydrogens summed into heavy atoms:
+               1          2
+     1  Na   0.000000   1.000000
+ Electronic spatial extent (au):  <R**2>=             27.1557
+ Charge=              0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=            -12.1751   YY=            -12.1751   ZZ=            -12.1751
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=              0.0000   YY=              0.0000   ZZ=              0.0000
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
+  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
+  YYZ=              0.0000  XYZ=              0.0000
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=            -57.2915 YYYY=            -57.2915 ZZZZ=            -57.2915 XXXY=              0.0000
+ XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
+ ZZZY=              0.0000 XXYY=            -19.0972 XXZZ=            -19.0972 YYZZ=            -19.0972
+ XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
+ N-N= 0.000000000000D+00 E-N=-3.897332453811D+02  KE= 1.618580649570D+02
+ Symmetry AG   KE= 1.265033154362D+02
+ Symmetry B1G  KE= 1.299132543530D-60
+ Symmetry B2G  KE= 1.158321045115D-60
+ Symmetry B3G  KE= 1.433122639778D-60
+ Symmetry AU   KE= 4.048099997024D-62
+ Symmetry B1U  KE= 1.178491650696D+01
+ Symmetry B2U  KE= 1.178491650696D+01
+ Symmetry B3U  KE= 1.178491650696D+01
+ Orbital energies and kinetic energies (alpha):
+                                 1                 2
+   1         (A1G)--O        -40.479927         56.275111
+   2         (A1G)--O         -2.800639          6.842878
+   3         (T1U)--O         -1.519762          5.892458
+   4         (T1U)--O         -1.519762          5.892458
+   5         (T1U)--O         -1.519762          5.892458
+   6         (A1G)--O         -0.182102          0.267337
+   7         (T1U)--V          0.016804          0.043808
+   8         (T1U)--V          0.016804          0.043808
+   9         (T1U)--V          0.016804          0.043808
+  10         (A1G)--V          0.043140          0.082874
+  11         (T1U)--V          0.068462          0.135269
+  12         (T1U)--V          0.068462          0.135269
+  13         (T1U)--V          0.068462          0.135269
+  14         (T2G)--V          0.120253          0.137386
+  15         (T2G)--V          0.120253          0.137386
+  16         (T2G)--V          0.120253          0.137386
+  17         (EG)--V           0.120253          0.137386
+  18         (EG)--V           0.120253          0.137386
+  19         (A1G)--V          0.224305          0.549909
+  20         (T1U)--V          0.237535          0.565017
+  21         (T1U)--V          0.237535          0.565017
+  22         (T1U)--V          0.237535          0.565017
+  23         (EG)--V           0.344487          0.393671
+  24         (T2G)--V          0.344487          0.393671
+  25         (EG)--V           0.344487          0.393671
+  26         (T2G)--V          0.344487          0.393671
+  27         (T2G)--V          0.344487          0.393671
+  28         V                 0.384204          0.411727
+  29         (A2U)--V          0.384204          0.411727
+  30         V                 0.384204          0.411727
+  31         V                 0.384204          0.411727
+  32         V                 0.384204          0.411727
+  33         V                 0.384204          0.411727
+  34         V                 0.384204          0.411727
+  35         (EG)--V           0.762163          0.911846
+  36         (EG)--V           0.762163          0.911846
+  37         (T2G)--V          0.762163          0.911846
+  38         (T2G)--V          0.762163          0.911846
+  39         (T2G)--V          0.762163          0.911846
+  40         (T1U)--V          0.888003          1.081802
+  41         (T1U)--V          0.888003          1.081802
+  42         (T1U)--V          0.888003          1.081802
+  43         (T2G)--V          0.891257          0.947100
+  44         V                 0.891257          0.947100
+  45         V                 0.891257          0.947100
+  46         V                 0.891257          0.947100
+  47         V                 0.891257          0.947100
+  48         V                 0.891257          0.947100
+  49         V                 0.891257          0.947100
+  50         (T2G)--V          0.891257          0.947100
+  51         (T2G)--V          0.891257          0.947100
+  52         V                 1.030740          1.141938
+  53         V                 1.030740          1.141938
+  54         (A2U)--V          1.030740          1.141938
+  55         V                 1.030740          1.141938
+  56         V                 1.030740          1.141938
+  57         V                 1.030740          1.141938
+  58         V                 1.030740          1.141938
+  59         (A1G)--V          1.956967          5.870013
+ Total kinetic energy from orbitals= 1.621254014685D+02
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  Na(23)             0.52734     623.85759     222.60789     208.09649
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     1 Na(23) Bbb     0.0000     0.000     0.000     0.000  0.0000  1.0000  0.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+ 
+
+ ---------------------------------------------------------------------------------
+
+ No NMR shielding tensors so no spin-rotation constants.
+ Leave Link  601 at Fri Mar 29 15:02:50 2019, MaxMem=    33554432 cpu:         0.3
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
+ 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Na1(2)\LOOS\29-Mar-2019
+ \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\
+ \0,2\Na\\Version=ES64L-G09RevD.01\State=2-A1G\HF=-161.8586764\MP2=-161
+ .8695438\MP3=-161.8702068\PUHF=-161.8586764\PMP2-0=-161.8695438\MP4SDQ
+ =-161.8705652\CCSD=-161.8706299\CCSD(T)=-161.870855\RMSD=3.643e-09\PG=
+ OH [O(Na1)]\\@
+
+
+ THERE ARE TWO THINGS THAT EVERYBODY THINKS THEY CAN DO BETTER THAN
+ ANYONE ELSE - PUNCH THE FIRE, AND EDIT A DAILY PAPER.
+ -- UNCLE ESEK, "CENTURY MAGAZINE", 1885
+ Job cpu time:       0 days  0 hours  3 minutes 21.3 seconds.
+ File lengths (MBytes):  RWF=     96 Int=      0 D2E=      0 Chk=      2 Scr=      1
+ Normal termination of Gaussian 09 at Fri Mar 29 15:02:51 2019.
diff --git a/G09/Small_core/Atoms/v5z/O.g09_zmat b/G09/Small_core/Atoms/v5z/O.g09_zmat
new file mode 100644
index 0000000..3386c80
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/O.g09_zmat
@@ -0,0 +1,2 @@
+0,3
+O
diff --git a/G09/Small_core/Atoms/v5z/O.inp b/G09/Small_core/Atoms/v5z/O.inp
new file mode 100644
index 0000000..adbd04b
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/O.inp
@@ -0,0 +1,10 @@
+%mem=100GB
+%nproc=24
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+
+G2
+
+0,3
+O
+
+
diff --git a/G09/Small_core/Atoms/v5z/O.out b/G09/Small_core/Atoms/v5z/O.out
new file mode 100644
index 0000000..f2f94d0
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/O.out
@@ -0,0 +1,2445 @@
+ Entering Gaussian System, Link 0=g09
+ Input=O.inp
+ Output=O.out
+ Initial command:
+ /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44774.inp" -scrdir="/mnt/beegfs/tmpdir/42184/"
+ Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID=     44775.
+  
+ Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
+            Gaussian, Inc.  All Rights Reserved.
+  
+ This is part of the Gaussian(R) 09 program.  It is based on
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+  
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+  
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+  
+ The following legend is applicable only to US Government
+ contracts under FAR:
+  
+                    RESTRICTED RIGHTS LEGEND
+  
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+  
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+  
+  
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+  
+
+ Cite this work as:
+ Gaussian 09, Revision D.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
+ G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
+ A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
+ M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
+ Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
+ J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
+ K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
+ K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
+ M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
+ V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
+ O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
+ R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
+ P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
+ O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
+ and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
+ 
+ ******************************************
+ Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
+                29-Mar-2019 
+ ******************************************
+ -------------------------------------------------------------
+ #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+ -------------------------------------------------------------
+ 1/38=1/1;
+ 2/12=2,17=6,18=5,40=1/2;
+ 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
+ 4//1;
+ 5/5=2,38=5/2;
+ 8/5=-1,6=4,9=120000,10=3/1,4;
+ 9/5=7,14=2/13;
+ 6/7=3/1;
+ 99/5=1,9=1/99;
+ Leave Link    1 at Fri Mar 29 15:02:51 2019, MaxMem=           0 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
+ --
+ G2
+ --
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 3
+ O
+ 
+ NAtoms=      1 NQM=        1 NQMF=       0 NMMI=      0 NMMIF=      0
+                NMic=       0 NMicF=      0.
+                    Isotopes and Nuclear Properties:
+ (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
+  in nuclear magnetons)
+
+  Atom         1
+ IAtWgt=          16
+ AtmWgt=  15.9949146
+ NucSpn=           0
+ AtZEff=   0.0000000
+ NQMom=    0.0000000
+ NMagM=    0.0000000
+ AtZNuc=   8.0000000
+ Leave Link  101 at Fri Mar 29 15:02:51 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
+                          Input orientation:                          
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          8           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Stoichiometry    O(3)
+ Framework group  OH[O(O)]
+ Deg. of freedom     0
+ Full point group                 OH      NOp  48
+ Largest Abelian subgroup         D2H     NOp   8
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:                         
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1          8           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Leave Link  202 at Fri Mar 29 15:02:52 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
+ Standard basis: CC-pVQZ (5D, 7F)
+ Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
+ Ernie:  3 primitive shells out of 33 were deleted.
+ AO basis set (Overlap normalization):
+ Atom O1       Shell     1 S   8     bf    1 -     1          0.000000000000          0.000000000000          0.000000000000
+      0.6142000000D+05  0.1555184099D-03
+      0.9199000000D+04  0.1184405834D-02
+      0.2091000000D+04  0.6248769097D-02
+      0.5909000000D+03  0.2559127665D-01
+      0.1923000000D+03  0.8775669353D-01
+      0.6932000000D+02  0.2307291002D+00
+      0.2697000000D+02  0.4428043050D+00
+      0.1110000000D+02  0.3336804620D+00
+ Atom O1       Shell     2 S   7     bf    2 -     2          0.000000000000          0.000000000000          0.000000000000
+      0.9199000000D+04 -0.7858278867D-05
+      0.5909000000D+03 -0.4745929019D-03
+      0.1923000000D+03 -0.2159162994D-02
+      0.6932000000D+02 -0.2375420471D-01
+      0.2697000000D+02 -0.1019215293D+00
+      0.1110000000D+02 -0.4532285868D+00
+      0.4682000000D+01 -0.4847930118D+00
+ Atom O1       Shell     3 S   1     bf    3 -     3          0.000000000000          0.000000000000          0.000000000000
+      0.1428000000D+01  0.1000000000D+01
+ Atom O1       Shell     4 S   1     bf    4 -     4          0.000000000000          0.000000000000          0.000000000000
+      0.5547000000D+00  0.1000000000D+01
+ Atom O1       Shell     5 S   1     bf    5 -     5          0.000000000000          0.000000000000          0.000000000000
+      0.2067000000D+00  0.1000000000D+01
+ Atom O1       Shell     6 P   3     bf    6 -     8          0.000000000000          0.000000000000          0.000000000000
+      0.6342000000D+02  0.3132750252D-01
+      0.1466000000D+02  0.2166542485D+00
+      0.4459000000D+01  0.8352428422D+00
+ Atom O1       Shell     7 P   1     bf    9 -    11          0.000000000000          0.000000000000          0.000000000000
+      0.1531000000D+01  0.1000000000D+01
+ Atom O1       Shell     8 P   1     bf   12 -    14          0.000000000000          0.000000000000          0.000000000000
+      0.5302000000D+00  0.1000000000D+01
+ Atom O1       Shell     9 P   1     bf   15 -    17          0.000000000000          0.000000000000          0.000000000000
+      0.1750000000D+00  0.1000000000D+01
+ Atom O1       Shell    10 D   1     bf   18 -    22          0.000000000000          0.000000000000          0.000000000000
+      0.3775000000D+01  0.1000000000D+01
+ Atom O1       Shell    11 D   1     bf   23 -    27          0.000000000000          0.000000000000          0.000000000000
+      0.1300000000D+01  0.1000000000D+01
+ Atom O1       Shell    12 D   1     bf   28 -    32          0.000000000000          0.000000000000          0.000000000000
+      0.4440000000D+00  0.1000000000D+01
+ Atom O1       Shell    13 F   1     bf   33 -    39          0.000000000000          0.000000000000          0.000000000000
+      0.2666000000D+01  0.1000000000D+01
+ Atom O1       Shell    14 F   1     bf   40 -    46          0.000000000000          0.000000000000          0.000000000000
+      0.8590000000D+00  0.1000000000D+01
+ Atom O1       Shell    15 G   1     bf   47 -    55          0.000000000000          0.000000000000          0.000000000000
+      0.1846000000D+01  0.1000000000D+01
+ There are    20 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B1G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B2G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B3G symmetry.
+ There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    10 symmetry adapted cartesian basis functions of B1U symmetry.
+ There are    10 symmetry adapted cartesian basis functions of B2U symmetry.
+ There are    10 symmetry adapted cartesian basis functions of B3U symmetry.
+ There are    14 symmetry adapted basis functions of AG  symmetry.
+ There are     5 symmetry adapted basis functions of B1G symmetry.
+ There are     5 symmetry adapted basis functions of B2G symmetry.
+ There are     5 symmetry adapted basis functions of B3G symmetry.
+ There are     2 symmetry adapted basis functions of AU  symmetry.
+ There are     8 symmetry adapted basis functions of B1U symmetry.
+ There are     8 symmetry adapted basis functions of B2U symmetry.
+ There are     8 symmetry adapted basis functions of B3U symmetry.
+    55 basis functions,    89 primitive gaussians,    70 cartesian basis functions
+     5 alpha electrons        3 beta electrons
+       nuclear repulsion energy         0.0000000000 Hartrees.
+ IExCor=    0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
+ ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
+ IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
+ NAtoms=    1 NActive=    1 NUniq=    1 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ Leave Link  301 at Fri Mar 29 15:02:52 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
+ NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
+         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
+ One-electron integrals computed using PRISM.
+ NBasis=    55 RedAO= T EigKep=  7.55D-02  NBF=    14     5     5     5     2     8     8     8
+ NBsUse=    55 1.00D-06 EigRej= -1.00D+00 NBFU=    14     5     5     5     2     8     8     8
+ Leave Link  302 at Fri Mar 29 15:02:52 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
+ DipDrv:  MaxL=1.
+ Leave Link  303 at Fri Mar 29 15:02:52 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
+ ExpMin= 1.75D-01 ExpMax= 6.14D+04 ExpMxC= 5.91D+02 IAcc=1 IRadAn=         1 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       1 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         1 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Harris En= -74.6245798433020    
+ JPrj=0 DoOrth=F DoCkMO=F.
+ Initial guess orbital symmetries:
+       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U)
+       Virtual   (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
+                 (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2U)
+                 (T2U) (T2U) (A2U) (A1G) (EG) (EG) (T2G) (T2G)
+                 (T2G) (A1G) (EG) (EG) (?A) (?A) (?A) (?A) (?A)
+                 (?A) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (A2U)
+                 (T2U) (T2U) (T2U) (EG) (EG) (T2G) (T2G) (T2G)
+                 (A1G)
+ Leave Link  401 at Fri Mar 29 15:02:53 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
+ Restricted open shell SCF:
+ Using DIIS extrapolation, IDIIS=  1040.
+ Integral symmetry usage will be decided dynamically.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=5758472.
+ IVT=       34895 IEndB=       34895 NGot=    33554432 MDV=    33204941
+ LenX=    33204941 LenY=    33199600
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1540 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+
+ Cycle   1  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-04
+ Density has only Abelian symmetry.
+ E= -74.7940229068338    
+ DIIS: error= 8.37D-02 at cycle   1 NSaved=   1.
+ NSaved= 1 IEnMin= 1 EnMin= -74.7940229068338     IErMin= 1 ErrMin= 8.37D-02
+ ErrMax= 8.37D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-01 BMatP= 1.10D-01
+ IDIUse=3 WtCom= 1.63D-01 WtEn= 8.37D-01
+ Coeff-Com:  0.100D+01
+ Coeff-En:   0.100D+01
+ Coeff:      0.100D+01
+ Gap=     0.752 Goal=   None    Shift=    0.000
+ GapD=    0.752 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
+ RMSDP=2.18D-03 MaxDP=4.82D-02              OVMax= 8.02D-02
+
+ Cycle   2  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -74.8090062057685     Delta-E=       -0.014983298935 Rises=F Damp=F
+ DIIS: error= 1.62D-02 at cycle   2 NSaved=   2.
+ NSaved= 2 IEnMin= 2 EnMin= -74.8090062057685     IErMin= 2 ErrMin= 1.62D-02
+ ErrMax= 1.62D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-03 BMatP= 1.10D-01
+ IDIUse=3 WtCom= 8.38D-01 WtEn= 1.62D-01
+ Coeff-Com:  0.197D-01 0.980D+00
+ Coeff-En:   0.000D+00 0.100D+01
+ Coeff:      0.165D-01 0.983D+00
+ Gap=     0.709 Goal=   None    Shift=    0.000
+ RMSDP=8.44D-04 MaxDP=1.79D-02 DE=-1.50D-02 OVMax= 3.21D-02
+
+ Cycle   3  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -74.8103238053580     Delta-E=       -0.001317599589 Rises=F Damp=F
+ DIIS: error= 8.15D-03 at cycle   3 NSaved=   3.
+ NSaved= 3 IEnMin= 3 EnMin= -74.8103238053580     IErMin= 3 ErrMin= 8.15D-03
+ ErrMax= 8.15D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-04 BMatP= 3.18D-03
+ IDIUse=3 WtCom= 9.18D-01 WtEn= 8.15D-02
+ Coeff-Com: -0.191D-01 0.345D+00 0.674D+00
+ Coeff-En:   0.000D+00 0.225D+00 0.775D+00
+ Coeff:     -0.175D-01 0.335D+00 0.683D+00
+ Gap=     0.724 Goal=   None    Shift=    0.000
+ RMSDP=3.01D-04 MaxDP=6.39D-03 DE=-1.32D-03 OVMax= 1.21D-02
+
+ Cycle   4  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -74.8108411452726     Delta-E=       -0.000517339915 Rises=F Damp=F
+ DIIS: error= 5.45D-04 at cycle   4 NSaved=   4.
+ NSaved= 4 IEnMin= 4 EnMin= -74.8108411452726     IErMin= 4 ErrMin= 5.45D-04
+ ErrMax= 5.45D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 9.12D-04
+ IDIUse=3 WtCom= 9.95D-01 WtEn= 5.45D-03
+ Coeff-Com:  0.447D-02-0.885D-01-0.165D+00 0.125D+01
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:      0.444D-02-0.881D-01-0.164D+00 0.125D+01
+ Gap=     0.723 Goal=   None    Shift=    0.000
+ RMSDP=1.76D-05 MaxDP=3.72D-04 DE=-5.17D-04 OVMax= 7.61D-04
+
+ Cycle   5  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -74.8108432286115     Delta-E=       -0.000002083339 Rises=F Damp=F
+ DIIS: error= 7.05D-05 at cycle   5 NSaved=   5.
+ NSaved= 5 IEnMin= 5 EnMin= -74.8108432286115     IErMin= 5 ErrMin= 7.05D-05
+ ErrMax= 7.05D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-08 BMatP= 1.65D-06
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.418D-03-0.646D-02-0.135D-01-0.751D-01 0.109D+01
+ Coeff:      0.418D-03-0.646D-02-0.135D-01-0.751D-01 0.109D+01
+ Gap=     0.723 Goal=   None    Shift=    0.000
+ RMSDP=3.81D-06 MaxDP=9.66D-05 DE=-2.08D-06 OVMax= 1.57D-04
+
+ Cycle   6  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -74.8108432934404     Delta-E=       -0.000000064829 Rises=F Damp=F
+ DIIS: error= 1.14D-05 at cycle   6 NSaved=   6.
+ NSaved= 6 IEnMin= 6 EnMin= -74.8108432934404     IErMin= 6 ErrMin= 1.14D-05
+ ErrMax= 1.14D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 4.96D-08
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.104D-03 0.220D-02 0.306D-02-0.136D-01-0.143D+00 0.115D+01
+ Coeff:     -0.104D-03 0.220D-02 0.306D-02-0.136D-01-0.143D+00 0.115D+01
+ Gap=     0.723 Goal=   None    Shift=    0.000
+ RMSDP=7.14D-07 MaxDP=1.58D-05 DE=-6.48D-08 OVMax= 2.22D-05
+
+ Cycle   7  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -74.8108432950375     Delta-E=       -0.000000001597 Rises=F Damp=F
+ DIIS: error= 3.72D-07 at cycle   7 NSaved=   7.
+ NSaved= 7 IEnMin= 7 EnMin= -74.8108432950375     IErMin= 7 ErrMin= 3.72D-07
+ ErrMax= 3.72D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-12 BMatP= 1.55D-09
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.467D-05-0.110D-03-0.126D-03 0.141D-02-0.829D-04-0.813D-01
+ Coeff-Com:  0.108D+01
+ Coeff:      0.467D-05-0.110D-03-0.126D-03 0.141D-02-0.829D-04-0.813D-01
+ Coeff:      0.108D+01
+ Gap=     0.723 Goal=   None    Shift=    0.000
+ RMSDP=3.83D-08 MaxDP=1.03D-06 DE=-1.60D-09 OVMax= 1.33D-06
+
+ Cycle   8  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -74.8108432950411     Delta-E=       -0.000000000004 Rises=F Damp=F
+ DIIS: error= 2.29D-08 at cycle   8 NSaved=   8.
+ NSaved= 8 IEnMin= 8 EnMin= -74.8108432950411     IErMin= 8 ErrMin= 2.29D-08
+ ErrMax= 2.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-14 BMatP= 2.49D-12
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.348D-06 0.105D-04 0.829D-05-0.960D-04-0.295D-03 0.108D-01
+ Coeff-Com: -0.148D+00 0.114D+01
+ Coeff:     -0.348D-06 0.105D-04 0.829D-05-0.960D-04-0.295D-03 0.108D-01
+ Coeff:     -0.148D+00 0.114D+01
+ Gap=     0.723 Goal=   None    Shift=    0.000
+ RMSDP=1.47D-09 MaxDP=4.23D-08 DE=-3.61D-12 OVMax= 3.31D-08
+
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ SCF Done:  E(ROHF) =  -74.8108432950     A.U. after    8 cycles
+            NFock=  8  Conv=0.15D-08     -V/T= 2.0000
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
+ <L.S>= 0.000000000000E+00
+ KE= 7.481200979530D+01 PE=-1.780736994146D+02 EE= 2.845084632426D+01
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     2.0000,   after     2.0000
+ Leave Link  502 at Fri Mar 29 15:02:55 2019, MaxMem=    33554432 cpu:         1.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
+ Windowed orbitals will be sorted by symmetry type.
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ GenMOA:  NOpAll= 48 NOp2=8 NOpUse=  8 JSym2X=1
+ FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
+ IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
+ Range of M.O.s used for correlation:     1    55
+ NBasis=    55 NAE=     5 NBE=     3 NFC=     0 NFV=     0
+ NROrb=     55 NOA=     5 NOB=     3 NVA=    50 NVB=    52
+ Singles contribution to E2=   -0.4482598070D-02
+ Leave Link  801 at Fri Mar 29 15:02:56 2019, MaxMem=    33554432 cpu:         0.7
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
+ Open-shell transformation, MDV=    33554432 ITran=4 ISComp=2.
+ Semi-Direct transformation.
+ ModeAB=           2 MOrb=             5 LenV=      33218941
+ LASXX=        49149 LTotXX=       49149 LenRXX=       49149
+ LTotAB=       53326 MaxLAS=      683375 LenRXY=      683375
+ NonZer=      752675 LenScr=     1572864 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      2305388
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=1 Pass  1:  I=   1 to   5.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ ModeAB=           2 MOrb=             3 LenV=      33218941
+ LASXX=        30380 LTotXX=       30380 LenRXX=      410025
+ LTotAB=       27095 MaxLAS=      410025 LenRXY=       27095
+ NonZer=      451605 LenScr=     1310720 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      1747840
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=2 Pass  1:  I=   1 to   3.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ Spin components of T(2) and E(2):
+     alpha-alpha T2 =       0.6369140949D-02 E2=     -0.3663342711D-01
+     alpha-beta  T2 =       0.2322032920D-01 E2=     -0.1460336214D+00
+     beta-beta   T2 =       0.1045183321D-02 E2=     -0.6231679468D-02
+ ANorm=    0.1016020759D+01
+ E2 =    -0.1933813261D+00 EUMP2 =    -0.75004224621120D+02
+ (S**2,0)=  0.20000D+01           (S**2,1)=  0.20000D+01
+ E(PUHF)=      -0.74810843295D+02        E(PMP2)=      -0.75004224621D+02
+ Leave Link  804 at Fri Mar 29 15:02:59 2019, MaxMem=    33554432 cpu:         2.7
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
+ CIDS:  MDV=    33554432.
+ IFCWin=0 IBDFC=1 NFBD=     0     0 NFCmp=     0     0 NFFFC=     0     0
+ Using original routines for 1st iteration, S=T.
+ Using DD4UQ or CC4UQ for 2nd and later iterations.
+ Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=5706150.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1540 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ CCSD(T)
+ =======
+ Iterations=  50 Convergence= 0.100D-06
+ Iteration Nr.   1
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        44
+ NAB=    15 NAA=    10 NBB=     3.
+ DD1Dir will call FoFMem   1 times, MxPair=        44
+ NAB=    15 NAA=    10 NBB=     3.
+ MP4(R+Q)=  0.17019840D-01
+ Maximum subspace dimension=  5
+ Norm of the A-vectors is  1.4457426D-02 conv= 1.00D-05.
+ RLE energy=       -0.1907721472
+ E3=       -0.14407569D-01        EROMP3=      -0.75018632191D+02
+ E4(SDQ)=  -0.46700927D-03        ROMP4(SDQ)=  -0.75019099200D+02
+ VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
+ DE(Corr)= -0.19073479     E(Corr)=     -75.001578090    
+ NORM(A)=   0.10153552D+01
+ Iteration Nr.   2
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        44
+ NAB=    15 NAA=    10 NBB=     3.
+ Norm of the A-vectors is  8.4844698D-02 conv= 1.00D-05.
+ RLE energy=       -0.1933478370
+ DE(Corr)= -0.20489889     E(CORR)=     -75.015742183     Delta=-1.42D-02
+ NORM(A)=   0.10159449D+01
+ Iteration Nr.   3
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        44
+ NAB=    15 NAA=    10 NBB=     3.
+ Norm of the A-vectors is  7.3579263D-02 conv= 1.00D-05.
+ RLE energy=       -0.2009801036
+ DE(Corr)= -0.20536139     E(CORR)=     -75.016204689     Delta=-4.63D-04
+ NORM(A)=   0.10180328D+01
+ Iteration Nr.   4
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        44
+ NAB=    15 NAA=    10 NBB=     3.
+ Norm of the A-vectors is  3.7718784D-02 conv= 1.00D-05.
+ RLE energy=       -0.2092155785
+ DE(Corr)= -0.20684137     E(CORR)=     -75.017684665     Delta=-1.48D-03
+ NORM(A)=   0.10208074D+01
+ Iteration Nr.   5
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        44
+ NAB=    15 NAA=    10 NBB=     3.
+ Norm of the A-vectors is  4.9533874D-03 conv= 1.00D-05.
+ RLE energy=       -0.2097659112
+ DE(Corr)= -0.20852943     E(CORR)=     -75.019372725     Delta=-1.69D-03
+ NORM(A)=   0.10210392D+01
+ Iteration Nr.   6
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        44
+ NAB=    15 NAA=    10 NBB=     3.
+ Norm of the A-vectors is  6.6408166D-03 conv= 1.00D-05.
+ RLE energy=       -0.2083761054
+ DE(Corr)= -0.20864896     E(CORR)=     -75.019492257     Delta=-1.20D-04
+ NORM(A)=   0.10205529D+01
+ Iteration Nr.   7
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        44
+ NAB=    15 NAA=    10 NBB=     3.
+ Norm of the A-vectors is  1.6389329D-04 conv= 1.00D-05.
+ RLE energy=       -0.2083817072
+ DE(Corr)= -0.20837901     E(CORR)=     -75.019222309     Delta= 2.70D-04
+ NORM(A)=   0.10205541D+01
+ Iteration Nr.   8
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        44
+ NAB=    15 NAA=    10 NBB=     3.
+ Norm of the A-vectors is  4.7392644D-05 conv= 1.00D-05.
+ RLE energy=       -0.2083801313
+ DE(Corr)= -0.20838023     E(CORR)=     -75.019223521     Delta=-1.21D-06
+ NORM(A)=   0.10205534D+01
+ Iteration Nr.   9
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        44
+ NAB=    15 NAA=    10 NBB=     3.
+ Norm of the A-vectors is  1.0487437D-05 conv= 1.00D-05.
+ RLE energy=       -0.2083800047
+ DE(Corr)= -0.20837999     E(CORR)=     -75.019223284     Delta= 2.37D-07
+ NORM(A)=   0.10205534D+01
+ Iteration Nr.  10
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=        44
+ NAB=    15 NAA=    10 NBB=     3.
+ Norm of the A-vectors is  3.1685663D-06 conv= 1.00D-05.
+ RLE energy=       -0.2083799802
+ DE(Corr)= -0.20837998     E(CORR)=     -75.019223274     Delta= 9.61D-09
+ NORM(A)=   0.10205534D+01
+ CI/CC converged in   10 iterations to DelEn= 9.61D-09 Conv= 1.00D-07 ErrA1= 3.17D-06 Conv= 1.00D-05
+ Largest amplitude= 4.07D-02
+ Time for triples=      143.32 seconds.
+ T4(CCSD)= -0.39744336D-02
+ T5(CCSD)=  0.14845030D-04
+ CCSD(T)= -0.75023182863D+02
+ Discarding MO integrals.
+ Leave Link  913 at Fri Mar 29 15:43:59 2019, MaxMem=    33554432 cpu:       147.8
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
+ Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
+
+ **********************************************************************
+
+            Population analysis using the SCF density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+       Occupied  (A1G) (A1G) (?A) (?A) (?A)
+       Virtual   (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G)
+                 (?A) (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (?A)
+                 (?A) (A1G) (EG) (?B) (?B) (?B) (EG) (T2G) (?B)
+                 (?B) (?B) (T2G) (?B) (?B) (?B) (T2G) (?C) (?C)
+                 (?C) (?C) (?C) (?C) (A2U) (?C) (?C) (?C) (EG)
+                 (T2G) (T2G) (T2G) (EG) (A1G)
+ Unable to determine electronic state:  an orbital has unidentified symmetry.
+ Alpha  occ. eigenvalues --  -20.70493  -1.40351  -0.70144  -0.70144  -0.60582
+ Alpha virt. eigenvalues --    0.52043   0.52043   0.55483   0.57321   1.15306
+ Alpha virt. eigenvalues --    1.15306   1.18626   1.18626   1.19589   2.53946
+ Alpha virt. eigenvalues --    2.53946   2.60928   3.31809   3.31809   3.35287
+ Alpha virt. eigenvalues --    3.35287   3.37382   3.37382   3.38075   3.59058
+ Alpha virt. eigenvalues --    3.95819   3.95819   4.01947   4.01947   4.03866
+ Alpha virt. eigenvalues --    9.19192   9.19192   9.23035   9.23035   9.25771
+ Alpha virt. eigenvalues --    9.25771   9.27409   9.27409   9.27955  10.17689
+ Alpha virt. eigenvalues --   10.17689  10.24924  11.30727  11.30727  11.36001
+ Alpha virt. eigenvalues --   11.36001  11.39174  11.39174  11.40231  12.33618
+ Alpha virt. eigenvalues --   12.33618  12.40065  12.40065  12.42196  39.94211
+     Molecular Orbital Coefficients:
+                           1         2         3         4         5
+                       (A1G)--O  (A1G)--O      O         O         O
+     Eigenvalues --   -20.70493  -1.40351  -0.70144  -0.70144  -0.60582
+   1 1   O  1S          0.58644  -0.13229   0.00000   0.00000   0.00000
+   2        2S         -0.44773   0.23763   0.00000   0.00000   0.00000
+   3        3S          0.01741   0.28902   0.00000   0.00000   0.00000
+   4        4S         -0.00288   0.58621   0.00000   0.00000   0.00000
+   5        5S          0.00077   0.27749   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.19613
+   7        6PY         0.00000   0.00000   0.00000   0.19613   0.00000
+   8        6PZ         0.00000   0.00000   0.18961   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.36685
+  10        7PY         0.00000   0.00000   0.00000   0.36685   0.00000
+  11        7PZ         0.00000   0.00000   0.34742   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.45692
+  13        8PY         0.00000   0.00000   0.00000   0.45692   0.00000
+  14        8PZ         0.00000   0.00000   0.43781   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.21679
+  16        9PY         0.00000   0.00000   0.00000   0.21679   0.00000
+  17        9PZ         0.00000   0.00000   0.27370   0.00000   0.00000
+  18       10D 0       -0.00008   0.00092   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00037  -0.00062   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00414   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000  -0.00142   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000  -0.00273
+  35       13F-1        0.00000   0.00000   0.00000  -0.00273   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000  -0.00419   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000  -0.00691
+  42       14F-1        0.00000   0.00000   0.00000  -0.00691   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000  -0.00001   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                           6         7         8         9        10
+                           V         V         V     (T2G)--V  (T2G)--V
+     Eigenvalues --     0.52043   0.52043   0.55483   0.57321   1.15306
+   1 1   O  1S          0.00000   0.00000   0.00000   0.08231   0.00000
+   2        2S          0.00000   0.00000   0.00000  -0.10042   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.17769   0.00000
+   4        4S          0.00000   0.00000   0.00000  -1.91921   0.00000
+   5        5S          0.00000   0.00000   0.00000   1.94940   0.00000
+   6        6PX        -0.12513   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000  -0.12513   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000  -0.13669   0.00000   0.00000
+   9        7PX        -0.08628   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000  -0.08628   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000  -0.10293   0.00000   0.00000
+  12        8PX        -0.76837   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000  -0.76837   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000  -0.79038   0.00000   0.00000
+  15        9PX         1.30838   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   1.30838   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   1.29592   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.00000  -0.00058   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.05225
+  23       11D 0        0.00000   0.00000   0.00000   0.00895   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000  -0.11364
+  28       12D 0        0.00000   0.00000   0.00000  -0.01893   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   1.05840
+  33       13F 0        0.00000   0.00000   0.00186   0.00000   0.00000
+  34       13F+1        0.00145   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00145   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00005   0.00000   0.00000
+  41       14F+1       -0.00002   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000  -0.00002   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000  -0.00177
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          11        12        13        14        15
+                       (T2G)--V  (T2G)--V  (T2G)--V  (T2G)--V      V
+     Eigenvalues --     1.15306   1.18626   1.18626   1.19589   2.53946
+   1 1   O  1S          0.00000   0.00000   0.00000   0.00104   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00052   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.01463   0.00000
+   4        4S          0.00000   0.00000   0.00000  -0.04434   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.03178   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000  -0.20242
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000  -1.20725
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   1.80969
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000  -0.74173
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.05309   0.00000
+  19       10D+1        0.00000   0.00000   0.05290   0.00000   0.00000
+  20       10D-1        0.00000   0.05290   0.00000   0.00000   0.00000
+  21       10D+2        0.05225   0.00000   0.00000   0.00000   0.00000
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+                          16        17        18        19        20
+                           V         V         V         V     (A2U)--V
+     Eigenvalues --     2.53946   2.60928   3.31809   3.31809   3.35287
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+                          21        22        23        24        25
+                           V         V         V         V     (A1G)--V
+     Eigenvalues --     3.35287   3.37382   3.37382   3.38075   3.59058
+   1 1   O  1S          0.00000   0.00000   0.00000   0.00000   0.13698
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+                        (EG)--V      V         V         V      (EG)--V
+     Eigenvalues --     3.95819   3.95819   4.01947   4.01947   4.03866
+   1 1   O  1S          0.00000   0.00000   0.00000   0.00000  -0.00086
+   2        2S          0.00000   0.00000   0.00000   0.00000  -0.00218
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+                          31        32        33        34        35
+                       (T2G)--V      V         V         V     (T2G)--V
+     Eigenvalues --     9.19192   9.19192   9.23035   9.23035   9.25771
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+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
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+  55       15G-4        0.00000   1.00000   0.00000   0.00000   0.00000
+                          36        37        38        39        40
+                           V         V         V     (T2G)--V      V
+     Eigenvalues --     9.25771   9.27409   9.27409   9.27955  10.17689
+   1 1   O  1S          0.00000   0.00000   0.00000  -0.00001   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00003   0.00000
+   4        4S          0.00000   0.00000   0.00000  -0.00002   0.00000
+   5        5S          0.00000   0.00000   0.00000  -0.00001   0.00000
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000  -1.41800
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   1.76422
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000  -1.04479
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.33537
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  20       10D-1        0.00000   0.00237   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00168   0.00000   0.00000   0.00000   0.00000
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+  25       11D-1        0.00000   0.00654   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00464   0.00000   0.00000   0.00000   0.00000
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+  29       12D+1        0.00000   0.00000  -0.00167   0.00000   0.00000
+  30       12D-1        0.00000  -0.00167   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2       -0.00117   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000  -0.01679
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00760
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.99997   0.00000
+  48       15G+1        0.00000   0.00000   0.99997   0.00000   0.00000
+  49       15G-1        0.00000   0.99997   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.99999   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          41        42        43        44        45
+                           V         V         V         V         V
+     Eigenvalues --    10.17689  10.24924  11.30727  11.30727  11.36001
+   1 1   O  1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6PX        -1.41800   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000  -1.41719   0.00000   0.00000   0.00000
+   9        7PX         1.76422   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   1.76639   0.00000   0.00000   0.00000
+  12        8PX        -1.04479   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000  -1.04556   0.00000   0.00000   0.00000
+  15        9PX         0.33537   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.33510   0.00000   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000  -0.02126   0.00000   0.00000   0.00000
+  34       13F+1       -0.01679   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   1.15351
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   1.15355   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   1.15355   0.00000
+  40       14F 0        0.00000   0.00961   0.00000   0.00000   0.00000
+  41       14F+1        0.00760   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000  -0.49805
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000  -0.49845   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000  -0.49845   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          46        47        48        49        50
+                       (A2U)--V      V         V         V      (EG)--V
+     Eigenvalues --    11.36001  11.39174  11.39174  11.40231  12.33618
+   1 1   O  1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6PX         0.00000   0.00000  -0.01935   0.00000   0.00000
+   7        6PY         0.00000  -0.01935   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000  -0.02494   0.00000
+   9        7PX         0.00000   0.00000   0.02973   0.00000   0.00000
+  10        7PY         0.00000   0.02973   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.03675   0.00000
+  12        8PX         0.00000   0.00000  -0.01708   0.00000   0.00000
+  13        8PY         0.00000  -0.01708   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000  -0.02242   0.00000
+  15        9PX         0.00000   0.00000   0.00558   0.00000   0.00000
+  16        9PY         0.00000   0.00558   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00659   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   1.34984
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000  -1.05753
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.37211
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   1.15328   0.00000
+  34       13F+1        0.00000   0.00000   1.15336   0.00000   0.00000
+  35       13F-1        0.00000   1.15336   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        1.15351   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000  -0.49765   0.00000
+  41       14F+1        0.00000   0.00000  -0.49777   0.00000   0.00000
+  42       14F-1        0.00000  -0.49777   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2       -0.49805   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000  -0.00137
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          51        52        53        54        55
+                       (T2G)--V  (T2G)--V  (T2G)--V   (EG)--V  (A1G)--V
+     Eigenvalues --    12.33618  12.40065  12.40065  12.42196  39.94211
+   1 1   O  1S          0.00000   0.00000   0.00000  -0.00040   2.11760
+   2        2S          0.00000   0.00000   0.00000   0.00247   2.86540
+   3        3S          0.00000   0.00000   0.00000   0.01231   2.03175
+   4        4S          0.00000   0.00000   0.00000  -0.01415  -1.44439
+   5        5S          0.00000   0.00000   0.00000   0.00466   0.47078
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   1.34981  -0.00008
+  19       10D+1        0.00000   0.00000   1.34982   0.00000   0.00000
+  20       10D-1        0.00000   1.34982   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        1.34984   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000  -1.05787   0.00049
+  24       11D+1        0.00000   0.00000  -1.05778   0.00000   0.00000
+  25       11D-1        0.00000  -1.05778   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       11D-2       -1.05753   0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00000   0.37167  -0.00032
+  29       12D+1        0.00000   0.00000   0.37178   0.00000   0.00000
+  30       12D-1        0.00000   0.37178   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.37211   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000  -0.00212   0.00000
+  48       15G+1        0.00000   0.00000  -0.00193   0.00000   0.00000
+  49       15G-1        0.00000  -0.00193   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2       -0.00137   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+     Alpha Density Matrix:
+                           1         2         3         4         5
+   1 1   O  1S          0.36141
+   2        2S         -0.29400   0.25693
+   3        3S         -0.02803   0.06088   0.08384
+   4        4S         -0.07924   0.14059   0.16938   0.34366
+   5        5S         -0.03626   0.06559   0.08022   0.16267   0.07700
+   6        6PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   7        6PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        6PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  16        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  17        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10D 0       -0.00017   0.00025   0.00026   0.00054   0.00025
+  19       10D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00030  -0.00031  -0.00017  -0.00036  -0.00017
+  24       11D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       12D 0       -0.00054   0.00098   0.00120   0.00243   0.00115
+  29       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
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+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          26        27        28        29        30
+  26       11D+2        0.00000
+  27       11D-2        0.00000   0.00000
+  28       12D 0        0.00000   0.00000   0.00003
+  29       12D+1        0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          31        32        33        34        35
+  31       12D+2        0.00000
+  32       12D-2        0.00000   0.00000
+  33       13F 0        0.00000   0.00000   0.00000
+  34       13F+1        0.00000   0.00000   0.00000   0.00001
+  35       13F-1        0.00000   0.00000   0.00000   0.00000   0.00001
+  36       13F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00001   0.00000   0.00000
+  41       14F+1        0.00000   0.00000   0.00000   0.00001   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00001
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          36        37        38        39        40
+  36       13F+2        0.00000
+  37       13F-2        0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00000   0.00000   0.00000   0.00000   0.00004
+  41       14F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       14F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       14F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          41        42        43        44        45
+  41       14F+1        0.00005
+  42       14F-1        0.00000   0.00005
+  43       14F+2        0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          46        47        48        49        50
+  46       14F-3        0.00000
+  47       15G 0        0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          51        52        53        54        55
+  51       15G-2        0.00000
+  52       15G+3        0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+     Gross orbital populations:
+                         Total     Alpha     Beta      Spin
+   1 1   O  1S          1.16153   0.58076   0.58076   0.00000
+   2        2S          0.79682   0.39841   0.39841   0.00000
+   3        3S          0.44583   0.22292   0.22292   0.00000
+   4        4S          1.11391   0.55696   0.55696   0.00000
+   5        5S          0.48188   0.24094   0.24094   0.00000
+   6        6PX         0.11273   0.11273   0.00000   0.11273
+   7        6PY         0.11273   0.11273   0.00000   0.11273
+   8        6PZ         0.21046   0.10523   0.10523   0.00000
+   9        7PX         0.32408   0.32408   0.00000   0.32408
+  10        7PY         0.32408   0.32408   0.00000   0.32408
+  11        7PZ         0.59925   0.29962   0.29962   0.00000
+  12        8PX         0.42120   0.42120   0.00000   0.42120
+  13        8PY         0.42120   0.42120   0.00000   0.42120
+  14        8PZ         0.81134   0.40567   0.40567   0.00000
+  15        9PX         0.14191   0.14191   0.00000   0.14191
+  16        9PY         0.14191   0.14191   0.00000   0.14191
+  17        9PZ         0.37890   0.18945   0.18945   0.00000
+  18       10D 0        0.00000   0.00000   0.00000   0.00000
+  19       10D+1        0.00000   0.00000   0.00000   0.00000
+  20       10D-1        0.00000   0.00000   0.00000   0.00000
+  21       10D+2        0.00000   0.00000   0.00000   0.00000
+  22       10D-2        0.00000   0.00000   0.00000   0.00000
+  23       11D 0        0.00000   0.00000   0.00000   0.00000
+  24       11D+1        0.00000   0.00000   0.00000   0.00000
+  25       11D-1        0.00000   0.00000   0.00000   0.00000
+  26       11D+2        0.00000   0.00000   0.00000   0.00000
+  27       11D-2        0.00000   0.00000   0.00000   0.00000
+  28       12D 0        0.00003   0.00002   0.00002   0.00000
+  29       12D+1        0.00000   0.00000   0.00000   0.00000
+  30       12D-1        0.00000   0.00000   0.00000   0.00000
+  31       12D+2        0.00000   0.00000   0.00000   0.00000
+  32       12D-2        0.00000   0.00000   0.00000   0.00000
+  33       13F 0        0.00001   0.00001   0.00001   0.00000
+  34       13F+1        0.00002   0.00002   0.00000   0.00002
+  35       13F-1        0.00002   0.00002   0.00000   0.00002
+  36       13F+2        0.00000   0.00000   0.00000   0.00000
+  37       13F-2        0.00000   0.00000   0.00000   0.00000
+  38       13F+3        0.00000   0.00000   0.00000   0.00000
+  39       13F-3        0.00000   0.00000   0.00000   0.00000
+  40       14F 0        0.00004   0.00002   0.00002   0.00000
+  41       14F+1        0.00006   0.00006   0.00000   0.00006
+  42       14F-1        0.00006   0.00006   0.00000   0.00006
+  43       14F+2        0.00000   0.00000   0.00000   0.00000
+  44       14F-2        0.00000   0.00000   0.00000   0.00000
+  45       14F+3        0.00000   0.00000   0.00000   0.00000
+  46       14F-3        0.00000   0.00000   0.00000   0.00000
+  47       15G 0        0.00000   0.00000   0.00000   0.00000
+  48       15G+1        0.00000   0.00000   0.00000   0.00000
+  49       15G-1        0.00000   0.00000   0.00000   0.00000
+  50       15G+2        0.00000   0.00000   0.00000   0.00000
+  51       15G-2        0.00000   0.00000   0.00000   0.00000
+  52       15G+3        0.00000   0.00000   0.00000   0.00000
+  53       15G-3        0.00000   0.00000   0.00000   0.00000
+  54       15G+4        0.00000   0.00000   0.00000   0.00000
+  55       15G-4        0.00000   0.00000   0.00000   0.00000
+          Condensed to atoms (all electrons):
+               1
+     1  O    8.000000
+          Atomic-Atomic Spin Densities.
+               1
+     1  O    2.000000
+ Mulliken charges and spin densities:
+               1          2
+     1  O    0.000000   2.000000
+ Sum of Mulliken charges =   0.00000   2.00000
+ Mulliken charges and spin densities with hydrogens summed into heavy atoms:
+               1          2
+     1  O    0.000000   2.000000
+ Electronic spatial extent (au):  <R**2>=             11.1487
+ Charge=              0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=             -4.5915   YY=             -4.5915   ZZ=             -5.8123
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=              0.4069   YY=              0.4069   ZZ=             -0.8139
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
+  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
+  YYZ=              0.0000  XYZ=              0.0000
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=             -3.0147 YYYY=             -3.0147 ZZZZ=             -4.6631 XXXY=              0.0000
+ XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
+ ZZZY=              0.0000 XXYY=             -1.0049 XXZZ=             -1.2797 YYZZ=             -1.2797
+ XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
+ N-N= 0.000000000000D+00 E-N=-1.780736995252D+02  KE= 7.481200979530D+01
+ Symmetry AG   KE= 6.464316508397D+01
+ Symmetry B1G  KE=-8.257272668379D-55
+ Symmetry B2G  KE= 3.562423982027D-37
+ Symmetry B3G  KE= 3.562423982026D-37
+ Symmetry AU   KE= 3.613358055263D-36
+ Symmetry B1U  KE= 4.913605638381D+00
+ Symmetry B2U  KE= 2.627619536474D+00
+ Symmetry B3U  KE= 2.627619536474D+00
+ Orbital energies and kinetic energies (alpha):
+                                 1                 2
+   1         (A1G)--O        -20.704927         29.223460
+   2         (A1G)--O         -1.403511          3.098122
+   3         O                -0.701439          2.456803
+   4         O                -0.701439          2.627620
+   5         O                -0.605821          2.627620
+   6         V                 0.520433          1.185055
+   7         V                 0.520433          1.185055
+   8         V                 0.554828          1.325828
+   9         (T2G)--V          0.573214          1.617554
+  10         (T2G)--V          1.153056          1.497354
+  11         (T2G)--V          1.153056          1.497354
+  12         (T2G)--V          1.186255          1.497364
+  13         (T2G)--V          1.186255          1.497364
+  14         (T2G)--V          1.195891          1.497581
+  15         V                 2.539464          5.184927
+  16         V                 2.539464          5.184927
+  17         V                 2.609282          5.235719
+  18         V                 3.318090          3.740556
+  19         V                 3.318090          3.740556
+  20         (A2U)--V          3.352868          3.740288
+  21         V                 3.352868          3.740288
+  22         V                 3.373816          3.739881
+  23         V                 3.373816          3.739881
+  24         V                 3.380751          3.740368
+  25         (A1G)--V          3.590578          9.023023
+  26         (EG)--V           3.958195          5.386438
+  27         V                 3.958195          5.386438
+  28         V                 4.019473          5.387391
+  29         V                 4.019473          5.387391
+  30         (EG)--V           4.038663          5.387478
+  31         (T2G)--V          9.191925         10.153000
+  32         V                 9.191925         10.153000
+  33         V                 9.230349         10.153000
+  34         V                 9.230349         10.153000
+  35         (T2G)--V          9.257711         10.152902
+  36         V                 9.257711         10.152902
+  37         V                 9.274095         10.152804
+  38         V                 9.274095         10.152804
+  39         (T2G)--V          9.279550         10.152766
+  40         V                10.176886         19.886393
+  41         V                10.176886         19.886393
+  42         V                10.249236         19.864370
+  43         V                11.307273         13.538343
+  44         V                11.307273         13.538343
+  45         V                11.360011         13.538611
+  46         (A2U)--V         11.360011         13.538611
+  47         V                11.391742         13.539440
+  48         V                11.391742         13.539440
+  49         V                11.402315         13.540227
+  50         (EG)--V          12.336183         16.743366
+  51         (T2G)--V         12.336183         16.743366
+  52         (T2G)--V         12.400649         16.742500
+  53         (T2G)--V         12.400649         16.742500
+  54         (EG)--V          12.421957         16.741998
+  55         (A1G)--V         39.942113         98.960394
+ Total kinetic energy from orbitals= 8.006724886825D+01
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  O(17)              0.00000       0.00000       0.00000       0.00000
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom        2.053354      2.053354     -4.106708
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa    -4.1067   297.159   106.034    99.121  0.0000  0.0000  1.0000
+     1 O(17)  Bbb     2.0534  -148.579   -53.017   -49.561  0.0000  1.0000  0.0000
+              Bcc     2.0534  -148.579   -53.017   -49.561  1.0000  0.0000  0.0000
+ 
+
+ ---------------------------------------------------------------------------------
+
+ No NMR shielding tensors so no spin-rotation constants.
+ Leave Link  601 at Fri Mar 29 15:43:59 2019, MaxMem=    33554432 cpu:         0.3
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
+ 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\O1(3)\LOOS\29-Mar-2019\
+ 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\
+ 0,3\O\\Version=ES64L-G09RevD.01\HF=-74.8108433\MP2=-75.0042246\MP3=-75
+ .0186322\PUHF=-74.8108433\PMP2-0=-75.0042246\MP4SDQ=-75.0190992\CCSD=-
+ 75.0192233\CCSD(T)=-75.0231829\RMSD=1.468e-09\PG=OH [O(O1)]\\@
+
+
+ THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS.
+     -- M.D. KAMEN
+ Job cpu time:       0 days  0 hours  2 minutes 33.6 seconds.
+ File lengths (MBytes):  RWF=     92 Int=      0 D2E=      0 Chk=      1 Scr=      1
+ Normal termination of Gaussian 09 at Fri Mar 29 15:44:00 2019.
diff --git a/G09/Small_core/Atoms/v5z/P.g09_zmat b/G09/Small_core/Atoms/v5z/P.g09_zmat
new file mode 100644
index 0000000..cf585a3
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/P.g09_zmat
@@ -0,0 +1,2 @@
+0,4
+P
diff --git a/G09/Small_core/Atoms/v5z/P.inp b/G09/Small_core/Atoms/v5z/P.inp
new file mode 100644
index 0000000..42e2ca5
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/P.inp
@@ -0,0 +1,10 @@
+%mem=100GB
+%nproc=24
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+
+G2
+
+0,4
+P
+
+
diff --git a/G09/Small_core/Atoms/v5z/P.out b/G09/Small_core/Atoms/v5z/P.out
new file mode 100644
index 0000000..0281f0e
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/P.out
@@ -0,0 +1,2732 @@
+ Entering Gaussian System, Link 0=g09
+ Input=P.inp
+ Output=P.out
+ Initial command:
+ /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-44949.inp" -scrdir="/mnt/beegfs/tmpdir/42184/"
+ Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID=     44950.
+  
+ Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
+            Gaussian, Inc.  All Rights Reserved.
+  
+ This is part of the Gaussian(R) 09 program.  It is based on
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+  
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+  
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+  
+ The following legend is applicable only to US Government
+ contracts under FAR:
+  
+                    RESTRICTED RIGHTS LEGEND
+  
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+  
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+  
+  
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+  
+
+ Cite this work as:
+ Gaussian 09, Revision D.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
+ G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
+ A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
+ M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
+ Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
+ J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
+ K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
+ K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
+ M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
+ V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
+ O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
+ R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
+ P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
+ O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
+ and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
+ 
+ ******************************************
+ Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
+                29-Mar-2019 
+ ******************************************
+ -------------------------------------------------------------
+ #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+ -------------------------------------------------------------
+ 1/38=1/1;
+ 2/12=2,17=6,18=5,40=1/2;
+ 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
+ 4//1;
+ 5/5=2,38=5/2;
+ 8/5=-1,6=4,9=120000,10=3/1,4;
+ 9/5=7,14=2/13;
+ 6/7=3/1;
+ 99/5=1,9=1/99;
+ Leave Link    1 at Fri Mar 29 15:44:00 2019, MaxMem=           0 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
+ --
+ G2
+ --
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 4
+ P
+ 
+ NAtoms=      1 NQM=        1 NQMF=       0 NMMI=      0 NMMIF=      0
+                NMic=       0 NMicF=      0.
+                    Isotopes and Nuclear Properties:
+ (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
+  in nuclear magnetons)
+
+  Atom         1
+ IAtWgt=          31
+ AtmWgt=  30.9737634
+ NucSpn=           1
+ AtZEff=   0.0000000
+ NQMom=    0.0000000
+ NMagM=    1.1316000
+ AtZNuc=  15.0000000
+ Leave Link  101 at Fri Mar 29 15:44:00 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
+                          Input orientation:                          
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1         15           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Stoichiometry    P(4)
+ Framework group  OH[O(P)]
+ Deg. of freedom     0
+ Full point group                 OH      NOp  48
+ Largest Abelian subgroup         D2H     NOp   8
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:                         
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1         15           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Leave Link  202 at Fri Mar 29 15:44:00 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
+ Standard basis: CC-pVQZ (5D, 7F)
+ Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
+ Ernie:  14 primitive shells out of 67 were deleted.
+ AO basis set (Overlap normalization):
+ Atom P1       Shell     1 S  11     bf    1 -     1          0.000000000000          0.000000000000          0.000000000000
+      0.6152000000D+06  0.2473994318D-04
+      0.9212000000D+05  0.1923907731D-03
+      0.2095000000D+05  0.1011599217D-02
+      0.5920000000D+04  0.4270806046D-02
+      0.1922000000D+04  0.1540920507D-01
+      0.6880000000D+03  0.4857297709D-01
+      0.2650000000D+03  0.1299736593D+00
+      0.1082000000D+03  0.2742302340D+00
+      0.4622000000D+02  0.3846149291D+00
+      0.2023000000D+02  0.2549007166D+00
+      0.7859000000D+01  0.4067571185D-01
+ Atom P1       Shell     2 S   9     bf    2 -     2          0.000000000000          0.000000000000          0.000000000000
+      0.5920000000D+04 -0.4010684848D-05
+      0.1922000000D+04 -0.9656776113D-04
+      0.6880000000D+03 -0.8454445823D-03
+      0.2650000000D+03 -0.6365377814D-02
+      0.1082000000D+03 -0.3316757972D-01
+      0.4622000000D+02 -0.1243565272D+00
+      0.2023000000D+02 -0.1842449784D+00
+      0.7859000000D+01  0.3131277732D+00
+      0.3547000000D+01  0.8648793888D+00
+ Atom P1       Shell     3 S   7     bf    3 -     3          0.000000000000          0.000000000000          0.000000000000
+      0.6880000000D+03 -0.4808451754D-04
+      0.1082000000D+03 -0.5532156487D-03
+      0.4622000000D+02  0.1276306969D-02
+      0.2023000000D+02  0.2559364523D-02
+      0.7859000000D+01 -0.6892250438D-02
+      0.3547000000D+01 -0.2578428363D+00
+      0.1564000000D+01 -0.7609847455D+00
+ Atom P1       Shell     4 S   1     bf    4 -     4          0.000000000000          0.000000000000          0.000000000000
+      0.4888000000D+00  0.1000000000D+01
+ Atom P1       Shell     5 S   1     bf    5 -     5          0.000000000000          0.000000000000          0.000000000000
+      0.2266000000D+00  0.1000000000D+01
+ Atom P1       Shell     6 S   1     bf    6 -     6          0.000000000000          0.000000000000          0.000000000000
+      0.9331000000D-01  0.1000000000D+01
+ Atom P1       Shell     7 P   7     bf    7 -     9          0.000000000000          0.000000000000          0.000000000000
+      0.1367000000D+04  0.4190111243D-03
+      0.3240000000D+03  0.3529071195D-02
+      0.1046000000D+03  0.1908256829D-01
+      0.3937000000D+02  0.7107705345D-01
+      0.1626000000D+02  0.2028507279D+00
+      0.7056000000D+01  0.3634806689D+00
+      0.3130000000D+01  0.4955614597D+00
+ Atom P1       Shell     8 P   7     bf   10 -    12          0.000000000000          0.000000000000          0.000000000000
+      0.1367000000D+04 -0.5697368158D-04
+      0.1046000000D+03 -0.4490956513D-02
+      0.3937000000D+02 -0.1614039451D-01
+      0.1626000000D+02 -0.1453020127D+00
+      0.7056000000D+01 -0.2486580254D+00
+      0.3130000000D+01 -0.9389917049D+00
+      0.1394000000D+01  0.1467238035D+01
+ Atom P1       Shell     9 P   1     bf   13 -    15          0.000000000000          0.000000000000          0.000000000000
+      0.5179000000D+00  0.1000000000D+01
+ Atom P1       Shell    10 P   1     bf   16 -    18          0.000000000000          0.000000000000          0.000000000000
+      0.2032000000D+00  0.1000000000D+01
+ Atom P1       Shell    11 P   1     bf   19 -    21          0.000000000000          0.000000000000          0.000000000000
+      0.7698000000D-01  0.1000000000D+01
+ Atom P1       Shell    12 D   1     bf   22 -    26          0.000000000000          0.000000000000          0.000000000000
+      0.1650000000D+00  0.1000000000D+01
+ Atom P1       Shell    13 D   1     bf   27 -    31          0.000000000000          0.000000000000          0.000000000000
+      0.4130000000D+00  0.1000000000D+01
+ Atom P1       Shell    14 D   1     bf   32 -    36          0.000000000000          0.000000000000          0.000000000000
+      0.1036000000D+01  0.1000000000D+01
+ Atom P1       Shell    15 F   1     bf   37 -    43          0.000000000000          0.000000000000          0.000000000000
+      0.2800000000D+00  0.1000000000D+01
+ Atom P1       Shell    16 F   1     bf   44 -    50          0.000000000000          0.000000000000          0.000000000000
+      0.7030000000D+00  0.1000000000D+01
+ Atom P1       Shell    17 G   1     bf   51 -    59          0.000000000000          0.000000000000          0.000000000000
+      0.5970000000D+00  0.1000000000D+01
+ There are    21 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B1G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B2G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B3G symmetry.
+ There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    11 symmetry adapted cartesian basis functions of B1U symmetry.
+ There are    11 symmetry adapted cartesian basis functions of B2U symmetry.
+ There are    11 symmetry adapted cartesian basis functions of B3U symmetry.
+ There are    15 symmetry adapted basis functions of AG  symmetry.
+ There are     5 symmetry adapted basis functions of B1G symmetry.
+ There are     5 symmetry adapted basis functions of B2G symmetry.
+ There are     5 symmetry adapted basis functions of B3G symmetry.
+ There are     2 symmetry adapted basis functions of AU  symmetry.
+ There are     9 symmetry adapted basis functions of B1U symmetry.
+ There are     9 symmetry adapted basis functions of B2U symmetry.
+ There are     9 symmetry adapted basis functions of B3U symmetry.
+    59 basis functions,   134 primitive gaussians,    74 cartesian basis functions
+     9 alpha electrons        6 beta electrons
+       nuclear repulsion energy         0.0000000000 Hartrees.
+ IExCor=    0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
+ ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
+ IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
+ NAtoms=    1 NActive=    1 NUniq=    1 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ Leave Link  301 at Fri Mar 29 15:44:01 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
+ NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
+         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
+ One-electron integrals computed using PRISM.
+ NBasis=    59 RedAO= T EigKep=  2.47D-02  NBF=    15     5     5     5     2     9     9     9
+ NBsUse=    59 1.00D-06 EigRej= -1.00D+00 NBFU=    15     5     5     5     2     9     9     9
+ Leave Link  302 at Fri Mar 29 15:44:01 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
+ DipDrv:  MaxL=1.
+ Leave Link  303 at Fri Mar 29 15:44:02 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
+ ExpMin= 7.70D-02 ExpMax= 6.15D+05 ExpMxC= 1.92D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       4 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Harris En= -340.230669829922    
+ JPrj=0 DoOrth=F DoCkMO=F.
+ Initial guess orbital symmetries:
+       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
+                 (T1U)
+       Virtual   (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
+                 (EG) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (T2G)
+                 (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
+                 (T2G) (T2G) (T2G) (EG) (EG) (A1G) (EG) (EG) (T2G)
+                 (T2G) (T2G) (T1G) (T1G) (T1G) (?A) (?A) (?A) (?A)
+                 (?A) (?A) (A2U) (T1U) (T1U) (T1U) (A1G)
+ The electronic state of the initial guess is 4-A1G.
+ Leave Link  401 at Fri Mar 29 15:44:03 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
+ Restricted open shell SCF:
+ Using DIIS extrapolation, IDIIS=  1040.
+ Integral symmetry usage will be decided dynamically.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=6166229.
+ IVT=       36771 IEndB=       36771 NGot=    33554432 MDV=    33102763
+ LenX=    33102763 LenY=    33096846
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1770 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+
+ Cycle   1  Pass 1  IDiag  1:
+ E= -340.696166945674    
+ DIIS: error= 9.12D-02 at cycle   1 NSaved=   1.
+ NSaved= 1 IEnMin= 1 EnMin= -340.696166945674     IErMin= 1 ErrMin= 9.12D-02
+ ErrMax= 9.12D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-01 BMatP= 1.18D-01
+ IDIUse=3 WtCom= 8.84D-02 WtEn= 9.12D-01
+ Coeff-Com:  0.100D+01
+ Coeff-En:   0.100D+01
+ Coeff:      0.100D+01
+ Gap=     0.367 Goal=   None    Shift=    0.000
+ GapD=    0.367 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
+ Damping current iteration by 5.00D-01
+ RMSDP=3.61D-03 MaxDP=1.05D-01              OVMax= 7.79D-02
+
+ Cycle   2  Pass 1  IDiag  1:
+ E= -340.706284120420     Delta-E=       -0.010117174746 Rises=F Damp=T
+ DIIS: error= 4.33D-02 at cycle   2 NSaved=   2.
+ NSaved= 2 IEnMin= 2 EnMin= -340.706284120420     IErMin= 2 ErrMin= 4.33D-02
+ ErrMax= 4.33D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-02 BMatP= 1.18D-01
+ IDIUse=3 WtCom= 5.67D-01 WtEn= 4.33D-01
+ Coeff-Com: -0.820D+00 0.182D+01
+ Coeff-En:   0.000D+00 0.100D+01
+ Coeff:     -0.465D+00 0.147D+01
+ Gap=     0.359 Goal=   None    Shift=    0.000
+ RMSDP=1.14D-03 MaxDP=2.47D-02 DE=-1.01D-02 OVMax= 6.02D-02
+
+ Cycle   3  Pass 1  IDiag  1:
+ E= -340.715604239830     Delta-E=       -0.009320119410 Rises=F Damp=F
+ DIIS: error= 7.14D-03 at cycle   3 NSaved=   3.
+ NSaved= 3 IEnMin= 3 EnMin= -340.715604239830     IErMin= 3 ErrMin= 7.14D-03
+ ErrMax= 7.14D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-03 BMatP= 2.64D-02
+ IDIUse=3 WtCom= 9.29D-01 WtEn= 7.14D-02
+ Coeff-Com: -0.352D+00 0.725D+00 0.627D+00
+ Coeff-En:   0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.327D+00 0.673D+00 0.653D+00
+ Gap=     0.364 Goal=   None    Shift=    0.000
+ RMSDP=1.29D-03 MaxDP=3.98D-02 DE=-9.32D-03 OVMax= 2.98D-02
+
+ Cycle   4  Pass 1  IDiag  1:
+ E= -340.718077668989     Delta-E=       -0.002473429159 Rises=F Damp=F
+ DIIS: error= 2.40D-03 at cycle   4 NSaved=   4.
+ NSaved= 4 IEnMin= 4 EnMin= -340.718077668989     IErMin= 4 ErrMin= 2.40D-03
+ ErrMax= 2.40D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-04 BMatP= 1.41D-03
+ IDIUse=3 WtCom= 9.76D-01 WtEn= 2.40D-02
+ Coeff-Com:  0.376D-01-0.793D-01-0.468D+00 0.151D+01
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:      0.367D-01-0.774D-01-0.456D+00 0.150D+01
+ Gap=     0.365 Goal=   None    Shift=    0.000
+ RMSDP=6.95D-04 MaxDP=2.23D-02 DE=-2.47D-03 OVMax= 1.48D-02
+
+ Cycle   5  Pass 1  IDiag  1:
+ E= -340.718330027689     Delta-E=       -0.000252358700 Rises=F Damp=F
+ DIIS: error= 3.51D-04 at cycle   5 NSaved=   5.
+ NSaved= 5 IEnMin= 5 EnMin= -340.718330027689     IErMin= 5 ErrMin= 3.51D-04
+ ErrMax= 3.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-06 BMatP= 1.24D-04
+ IDIUse=3 WtCom= 9.96D-01 WtEn= 3.51D-03
+ Coeff-Com: -0.128D-01 0.250D-01 0.747D-01-0.621D-01 0.975D+00
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.128D-01 0.249D-01 0.745D-01-0.618D-01 0.975D+00
+ Gap=     0.365 Goal=   None    Shift=    0.000
+ RMSDP=1.12D-04 MaxDP=3.83D-03 DE=-2.52D-04 OVMax= 2.21D-03
+
+ Cycle   6  Pass 1  IDiag  1:
+ E= -340.718334118043     Delta-E=       -0.000004090354 Rises=F Damp=F
+ DIIS: error= 9.66D-05 at cycle   6 NSaved=   6.
+ NSaved= 6 IEnMin= 6 EnMin= -340.718334118043     IErMin= 6 ErrMin= 9.66D-05
+ ErrMax= 9.66D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-07 BMatP= 2.82D-06
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.918D-03-0.132D-02-0.564D-02-0.473D-01-0.841D-01 0.114D+01
+ Coeff:      0.918D-03-0.132D-02-0.564D-02-0.473D-01-0.841D-01 0.114D+01
+ Gap=     0.365 Goal=   None    Shift=    0.000
+ RMSDP=2.94D-05 MaxDP=9.04D-04 DE=-4.09D-06 OVMax= 6.34D-04
+
+ Cycle   7  Pass 1  IDiag  1:
+ E= -340.718334670027     Delta-E=       -0.000000551984 Rises=F Damp=F
+ DIIS: error= 6.20D-06 at cycle   7 NSaved=   7.
+ NSaved= 7 IEnMin= 7 EnMin= -340.718334670027     IErMin= 7 ErrMin= 6.20D-06
+ ErrMax= 6.20D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.14D-10 BMatP= 2.56D-07
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.514D-04 0.844D-04-0.480D-04 0.347D-02-0.611D-02-0.323D-01
+ Coeff-Com:  0.103D+01
+ Coeff:     -0.514D-04 0.844D-04-0.480D-04 0.347D-02-0.611D-02-0.323D-01
+ Coeff:      0.103D+01
+ Gap=     0.365 Goal=   None    Shift=    0.000
+ RMSDP=1.63D-06 MaxDP=5.32D-05 DE=-5.52D-07 OVMax= 3.17D-05
+
+ Cycle   8  Pass 1  IDiag  1:
+ E= -340.718334671361     Delta-E=       -0.000000001335 Rises=F Damp=F
+ DIIS: error= 3.25D-07 at cycle   8 NSaved=   8.
+ NSaved= 8 IEnMin= 8 EnMin= -340.718334671361     IErMin= 8 ErrMin= 3.25D-07
+ ErrMax= 3.25D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-12 BMatP= 7.14D-10
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.216D-05 0.637D-05 0.212D-04-0.512D-03 0.116D-02 0.148D-02
+ Coeff-Com: -0.155D+00 0.115D+01
+ Coeff:     -0.216D-05 0.637D-05 0.212D-04-0.512D-03 0.116D-02 0.148D-02
+ Coeff:     -0.155D+00 0.115D+01
+ Gap=     0.365 Goal=   None    Shift=    0.000
+ RMSDP=9.57D-08 MaxDP=2.71D-06 DE=-1.33D-09 OVMax= 1.90D-06
+
+ Cycle   9  Pass 1  IDiag  1:
+ E= -340.718334671367     Delta-E=       -0.000000000006 Rises=F Damp=F
+ DIIS: error= 2.20D-08 at cycle   9 NSaved=   9.
+ NSaved= 9 IEnMin= 9 EnMin= -340.718334671367     IErMin= 9 ErrMin= 2.20D-08
+ ErrMax= 2.20D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-14 BMatP= 2.91D-12
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.777D-07-0.113D-06-0.195D-05-0.424D-05-0.287D-05 0.314D-04
+ Coeff-Com:  0.879D-04-0.791D-02 0.101D+01
+ Coeff:      0.777D-07-0.113D-06-0.195D-05-0.424D-05-0.287D-05 0.314D-04
+ Coeff:      0.879D-04-0.791D-02 0.101D+01
+ Gap=     0.365 Goal=   None    Shift=    0.000
+ RMSDP=6.06D-09 MaxDP=1.94D-07 DE=-5.97D-12 OVMax= 1.34D-07
+
+ SCF Done:  E(ROHF) =  -340.718334671     A.U. after    9 cycles
+            NFock=  9  Conv=0.61D-08     -V/T= 2.0000
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
+ <L.S>= 0.000000000000E+00
+ KE= 3.407187475864D+02 PE=-8.122223465114D+02 EE= 1.307852642536D+02
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     3.7500,   after     3.7500
+ Leave Link  502 at Fri Mar 29 15:44:06 2019, MaxMem=    33554432 cpu:         1.6
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
+ Windowed orbitals will be sorted by symmetry type.
+ GenMOA:  NOpAll= 48 NOp2=8 NOpUse= 48 JSym2X=1
+ FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
+ IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.5000 <S**2>= 3.7500 S= 1.5000
+ ExpMin= 7.70D-02 ExpMax= 6.15D+05 ExpMxC= 1.92D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV=-2 UseB2=F ITyADJ=14
+ ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ Largest valence mixing into a core orbital is  1.22D-05
+ Largest core mixing into a valence orbital is  4.87D-06
+ Largest valence mixing into a core orbital is  1.30D-05
+ Largest core mixing into a valence orbital is  5.53D-06
+ Range of M.O.s used for correlation:     2    59
+ NBasis=    59 NAE=     9 NBE=     6 NFC=     1 NFV=     0
+ NROrb=     58 NOA=     8 NOB=     5 NVA=    50 NVB=    53
+ Singles contribution to E2=   -0.3082092096D-03
+ Leave Link  801 at Fri Mar 29 15:44:08 2019, MaxMem=    33554432 cpu:         0.9
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
+ Open-shell transformation, MDV=    33554432 ITran=4 ISComp=2.
+ Semi-Direct transformation.
+ ModeAB=           2 MOrb=             8 LenV=      33189259
+ LASXX=        88944 LTotXX=       88944 LenRXX=       88944
+ LTotAB=       96814 MaxLAS=     1287600 LenRXY=     1287600
+ NonZer=     1405920 LenScr=     2621440 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      3997984
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=1 Pass  1:  I=   1 to   8.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ ModeAB=           2 MOrb=             5 LenV=      33189259
+ LASXX=        58002 LTotXX=       58002 LenRXX=      804750
+ LTotAB=       46347 MaxLAS=      804750 LenRXY=       46347
+ NonZer=      878700 LenScr=     1966080 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      2817177
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=2 Pass  1:  I=   1 to   5.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ Spin components of T(2) and E(2):
+     alpha-alpha T2 =       0.1276989364D-01 E2=     -0.3131104069D-01
+     alpha-beta  T2 =       0.3513024817D-01 E2=     -0.1016771756D+00
+     beta-beta   T2 =       0.5427519876D-03 E2=     -0.7336349482D-02
+ ANorm=    0.1024020094D+01
+ E2 =    -0.1406327750D+00 EUMP2 =    -0.34085896744637D+03
+ (S**2,0)=  0.37500D+01           (S**2,1)=  0.37500D+01
+ E(PUHF)=      -0.34071833467D+03        E(PMP2)=      -0.34085896745D+03
+ Leave Link  804 at Fri Mar 29 15:44:13 2019, MaxMem=    33554432 cpu:         4.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
+ CIDS:  MDV=    33554432.
+ Frozen-core window:  NFC=   1 NFV=   0.
+ IFCWin=0 IBDFC=1 NFBD=     0     0 NFCmp=     0     0 NFFFC=     0     0
+ Using original routines for 1st iteration, S=T.
+ Using DD4UQ or CC4UQ for 2nd and later iterations.
+ Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=6087891.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1770 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ CCSD(T)
+ =======
+ Iterations=  50 Convergence= 0.100D-06
+ Iteration Nr.   1
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       118
+ NAB=    40 NAA=    28 NBB=    10.
+ DD1Dir will call FoFMem   1 times, MxPair=       118
+ NAB=    40 NAA=    28 NBB=    10.
+ MP4(R+Q)=  0.18438878D-01
+ Maximum subspace dimension=  5
+ Norm of the A-vectors is  2.6874735D-02 conv= 1.00D-05.
+ RLE energy=       -0.1372021003
+ E3=       -0.14929305D-01        EROMP3=      -0.34087389675D+03
+ E4(SDQ)=  -0.90561992D-03        ROMP4(SDQ)=  -0.34087480237D+03
+ VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
+ DE(Corr)= -0.13711624     E(Corr)=     -340.85545091    
+ NORM(A)=   0.10221290D+01
+ Iteration Nr.   2
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       118
+ NAB=    40 NAA=    28 NBB=    10.
+ Norm of the A-vectors is  1.4678529D-01 conv= 1.00D-05.
+ RLE energy=       -0.1401578851
+ DE(Corr)= -0.15164681     E(CORR)=     -340.86998148     Delta=-1.45D-02
+ NORM(A)=   0.10237047D+01
+ Iteration Nr.   3
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       118
+ NAB=    40 NAA=    28 NBB=    10.
+ Norm of the A-vectors is  1.2347167D-01 conv= 1.00D-05.
+ RLE energy=       -0.1540984574
+ DE(Corr)= -0.15228684     E(CORR)=     -340.87062151     Delta=-6.40D-04
+ NORM(A)=   0.10324666D+01
+ Iteration Nr.   4
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       118
+ NAB=    40 NAA=    28 NBB=    10.
+ Norm of the A-vectors is  1.5583862D-02 conv= 1.00D-05.
+ RLE energy=       -0.1544288181
+ DE(Corr)= -0.15532484     E(CORR)=     -340.87365952     Delta=-3.04D-03
+ NORM(A)=   0.10329113D+01
+ Iteration Nr.   5
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       118
+ NAB=    40 NAA=    28 NBB=    10.
+ Norm of the A-vectors is  1.0505884D-02 conv= 1.00D-05.
+ RLE energy=       -0.1556409787
+ DE(Corr)= -0.15548923     E(CORR)=     -340.87382390     Delta=-1.64D-04
+ NORM(A)=   0.10338182D+01
+ Iteration Nr.   6
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       118
+ NAB=    40 NAA=    28 NBB=    10.
+ Norm of the A-vectors is  1.1913739D-03 conv= 1.00D-05.
+ RLE energy=       -0.1557838890
+ DE(Corr)= -0.15575315     E(CORR)=     -340.87408782     Delta=-2.64D-04
+ NORM(A)=   0.10339251D+01
+ Iteration Nr.   7
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       118
+ NAB=    40 NAA=    28 NBB=    10.
+ Norm of the A-vectors is  4.7844766D-05 conv= 1.00D-05.
+ RLE energy=       -0.1557847673
+ DE(Corr)= -0.15578482     E(CORR)=     -340.87411949     Delta=-3.17D-05
+ NORM(A)=   0.10339254D+01
+ Iteration Nr.   8
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       118
+ NAB=    40 NAA=    28 NBB=    10.
+ Norm of the A-vectors is  1.3494393D-05 conv= 1.00D-05.
+ RLE energy=       -0.1557849264
+ DE(Corr)= -0.15578488     E(CORR)=     -340.87411956     Delta=-6.30D-08
+ NORM(A)=   0.10339256D+01
+ Iteration Nr.   9
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       118
+ NAB=    40 NAA=    28 NBB=    10.
+ Norm of the A-vectors is  4.6636260D-06 conv= 1.00D-05.
+ RLE energy=       -0.1557849451
+ DE(Corr)= -0.15578495     E(CORR)=     -340.87411962     Delta=-6.31D-08
+ NORM(A)=   0.10339257D+01
+ CI/CC converged in    9 iterations to DelEn=-6.31D-08 Conv= 1.00D-07 ErrA1= 4.66D-06 Conv= 1.00D-05
+ Largest amplitude= 5.38D-02
+ Time for triples=      263.52 seconds.
+ T4(CCSD)= -0.55591940D-02
+ T5(CCSD)=  0.33201382D-04
+ CCSD(T)= -0.34087964561D+03
+ Discarding MO integrals.
+ Leave Link  913 at Fri Mar 29 16:55:00 2019, MaxMem=    33554432 cpu:       270.9
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
+ Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
+
+ **********************************************************************
+
+            Population analysis using the SCF density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
+                 (T1U)
+       Virtual   (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G)
+                 (EG) (?A) (?A) (?A) (A2U) (?A) (?A) (?A) (T2G)
+                 (EG) (T2G) (T2G) (EG) (T1U) (T1U) (T1U) (A1G)
+                 (T2G) (T2G) (T2G) (?B) (?B) (?B) (?B) (?B) (?B)
+                 (?A) (?A) (?A) (?A) (A2U) (?A) (?A) (EG) (T2G)
+                 (T2G) (EG) (T2G) (T1U) (T1U) (T1U) (A1G)
+ The electronic state is 4-A1G.
+ Alpha  occ. eigenvalues --  -79.97894  -7.52157  -5.41971  -5.41971  -5.41971
+ Alpha  occ. eigenvalues --   -0.83509  -0.39162  -0.39162  -0.39162
+ Alpha virt. eigenvalues --    0.24550   0.25894   0.25894   0.25894   0.31642
+ Alpha virt. eigenvalues --    0.31642   0.31642   0.31642   0.31642   1.00452
+ Alpha virt. eigenvalues --    1.00452   1.00452   1.00452   1.00452   1.00452
+ Alpha virt. eigenvalues --    1.00452   1.05785   1.05785   1.05785   1.05785
+ Alpha virt. eigenvalues --    1.05785   1.25709   1.25709   1.25709   1.50300
+ Alpha virt. eigenvalues --    2.82130   2.82130   2.82130   2.82130   2.82130
+ Alpha virt. eigenvalues --    2.82130   2.82130   2.82130   2.82130   2.86236
+ Alpha virt. eigenvalues --    2.86236   2.86236   2.86236   2.86236   2.86236
+ Alpha virt. eigenvalues --    2.86236   2.87825   2.87825   2.87825   2.87825
+ Alpha virt. eigenvalues --    2.87825   5.48628   5.48628   5.48628  12.32378
+     Molecular Orbital Coefficients:
+                           1         2         3         4         5
+                       (A1G)--O  (A1G)--O  (T1U)--O  (T1U)--O  (T1U)--O
+     Eigenvalues --   -79.97894  -7.52157  -5.41971  -5.41971  -5.41971
+   1 1   P  1S          1.00042   0.27221   0.00000   0.00000   0.00000
+   2        2S         -0.00508  -0.49215   0.00000   0.00000   0.00000
+   3        3S         -0.00272   0.54741   0.00000   0.00000   0.00000
+   4        4S         -0.00079  -0.03427   0.00000   0.00000   0.00000
+   5        5S          0.00046   0.00812   0.00000   0.00000   0.00000
+   6        6S         -0.00012  -0.00179   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.00000   0.00000   1.02289   0.00000
+   8        7PY         0.00000   0.00000   1.02289   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   1.02289
+  10        8PX         0.00000   0.00000   0.00000   0.13308   0.00000
+  11        8PY         0.00000   0.00000   0.13308   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.13308
+  13        9PX         0.00000   0.00000   0.00000   0.01994   0.00000
+  14        9PY         0.00000   0.00000   0.01994   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.01994
+  16       10PX         0.00000   0.00000   0.00000  -0.00135   0.00000
+  17       10PY         0.00000   0.00000  -0.00135   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000  -0.00135
+  19       11PX         0.00000   0.00000   0.00000   0.00052   0.00000
+  20       11PY         0.00000   0.00000   0.00052   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00052
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                           6         7         8         9        10
+                       (A1G)--O  (T1U)--O  (T1U)--O  (T1U)--O  (A1G)--V
+     Eigenvalues --    -0.83509  -0.39162  -0.39162  -0.39162   0.24550
+   1 1   P  1S          0.07471   0.00000   0.00000   0.00000   0.03121
+   2        2S         -0.14949   0.00000   0.00000   0.00000  -0.12735
+   3        3S          0.40885   0.00000   0.00000   0.00000   0.10996
+   4        4S          0.25711   0.00000   0.00000   0.00000  -0.61028
+   5        5S          0.65366   0.00000   0.00000   0.00000   2.76040
+   6        6S          0.29421   0.00000   0.00000   0.00000  -2.34420
+   7        7PX         0.00000  -0.24213   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000  -0.24213   0.00000
+   9        7PZ         0.00000   0.00000  -0.24213   0.00000   0.00000
+  10        8PX         0.00000  -0.01099   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000  -0.01099   0.00000
+  12        8PZ         0.00000   0.00000  -0.01099   0.00000   0.00000
+  13        9PX         0.00000   0.32289   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.32289   0.00000
+  15        9PZ         0.00000   0.00000   0.32289   0.00000   0.00000
+  16       10PX         0.00000   0.54574   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.54574   0.00000
+  18       10PZ         0.00000   0.00000   0.54574   0.00000   0.00000
+  19       11PX         0.00000   0.26854   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.26854   0.00000
+  21       11PZ         0.00000   0.00000   0.26854   0.00000   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000   0.00000
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+                       (T1U)--V  (T1U)--V  (T1U)--V   (EG)--V  (T2G)--V
+     Eigenvalues --     0.25894   0.25894   0.25894   0.31642   0.31642
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+                          16        17        18        19        20
+                       (T2G)--V  (T2G)--V   (EG)--V      V         V
+     Eigenvalues --     0.31642   0.31642   0.31642   1.00452   1.00452
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+                          21        22        23        24        25
+                           V     (A2U)--V      V         V         V
+     Eigenvalues --     1.00452   1.00452   1.00452   1.00452   1.00452
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+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
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+                          26        27        28        29        30
+                       (T2G)--V   (EG)--V  (T2G)--V  (T2G)--V   (EG)--V
+     Eigenvalues --     1.05785   1.05785   1.05785   1.05785   1.05785
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+                       (T1U)--V  (T1U)--V  (T1U)--V  (A1G)--V  (T2G)--V
+     Eigenvalues --     1.25709   1.25709   1.25709   1.50300   2.82130
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+   2        2S          0.00000   0.00000   0.00000   0.01997   0.00000
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+                          36        37        38        39        40
+                       (T2G)--V  (T2G)--V      V         V         V
+     Eigenvalues --     2.82130   2.82130   2.82130   2.82130   2.82130
+   1 1   P  1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
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+                          41        42        43        44        45
+                           V         V         V         V         V
+     Eigenvalues --     2.82130   2.82130   2.82130   2.86236   2.86236
+   1 1   P  1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
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+                          46        47        48        49        50
+                           V         V     (A2U)--V      V         V
+     Eigenvalues --     2.86236   2.86236   2.86236   2.86236   2.86236
+   1 1   P  1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
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+                          51        52        53        54        55
+                        (EG)--V  (T2G)--V  (T2G)--V   (EG)--V  (T2G)--V
+     Eigenvalues --     2.87825   2.87825   2.87825   2.87825   2.87825
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+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
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+  24       12D-1        0.00000   0.00000   0.00000   0.00000  -0.64033
+  25       12D+2       -0.46322   0.00000   0.00000  -0.44209   0.00000
+  26       12D-2        0.00000   0.00000  -0.64033   0.00000   0.00000
+  27       13D 0       -1.12921   0.00000   0.00000   1.18318   0.00000
+  28       13D+1        0.00000   1.63555   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   1.63555
+  30       13D+2        1.18318   0.00000   0.00000   1.12921   0.00000
+  31       13D-2        0.00000   0.00000   1.63555   0.00000   0.00000
+  32       14D 0        1.06265   0.00000   0.00000  -1.11344   0.00000
+  33       14D+1        0.00000  -1.53915   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000  -1.53915
+  35       14D+2       -1.11344   0.00000   0.00000  -1.06265   0.00000
+  36       14D-2        0.00000   0.00000  -1.53915   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000   0.00000
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+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          56        57        58        59
+                       (T1U)--V  (T1U)--V  (T1U)--V  (A1G)--V
+     Eigenvalues --     5.48628   5.48628   5.48628  12.32378
+   1 1   P  1S          0.00000   0.00000   0.00000   0.46270
+   2        2S          0.00000   0.00000   0.00000   3.78301
+   3        3S          0.00000   0.00000   0.00000   5.57676
+   4        4S          0.00000   0.00000   0.00000   4.23331
+   5        5S          0.00000   0.00000   0.00000  -3.02744
+   6        6S          0.00000   0.00000   0.00000   0.87387
+   7        7PX        -1.21125   0.00000   0.00000   0.00000
+   8        7PY         0.00000  -1.21125   0.00000   0.00000
+   9        7PZ         0.00000   0.00000  -1.21125   0.00000
+  10        8PX        -2.20310   0.00000   0.00000   0.00000
+  11        8PY         0.00000  -2.20310   0.00000   0.00000
+  12        8PZ         0.00000   0.00000  -2.20310   0.00000
+  13        9PX         2.77350   0.00000   0.00000   0.00000
+  14        9PY         0.00000   2.77350   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   2.77350   0.00000
+  16       10PX        -1.53180   0.00000   0.00000   0.00000
+  17       10PY         0.00000  -1.53180   0.00000   0.00000
+  18       10PZ         0.00000   0.00000  -1.53180   0.00000
+  19       11PX         0.47893   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.47893   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.47893   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000
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+  29       13D-1        0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000
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+  34       14D-1        0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000
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+  40       15F+2        0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000
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+  48       16F-2        0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000
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+  57       17G-3        0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000
+     Alpha Density Matrix:
+                           1         2         3         4         5
+   1 1   P  1S          1.08053
+   2        2S         -0.15022   0.26458
+   3        3S          0.17684  -0.33051   0.46683
+   4        4S          0.00909  -0.02156   0.08636   0.06728
+   5        5S          0.05151  -0.10171   0.27170   0.16779   0.42734
+   6        6S          0.02137  -0.04310   0.11931   0.07571   0.19230
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  19       11PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
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+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                           6         7         8         9        10
+   6        6S          0.08656
+   7        7PX         0.00000   1.10493
+   8        7PY         0.00000   0.00000   1.10493
+   9        7PZ         0.00000   0.00000   0.00000   1.10493
+  10        8PX         0.00000   0.13879   0.00000   0.00000   0.01783
+  11        8PY         0.00000   0.00000   0.13879   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.13879   0.00000
+  13        9PX         0.00000  -0.05778   0.00000   0.00000  -0.00089
+  14        9PY         0.00000   0.00000  -0.05778   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000  -0.05778   0.00000
+  16       10PX         0.00000  -0.13352   0.00000   0.00000  -0.00617
+  17       10PY         0.00000   0.00000  -0.13352   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000  -0.13352   0.00000
+  19       11PX         0.00000  -0.06449   0.00000   0.00000  -0.00288
+  20       11PY         0.00000   0.00000  -0.06449   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000  -0.06449   0.00000
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+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          11        12        13        14        15
+  11        8PY         0.01783
+  12        8PZ         0.00000   0.01783
+  13        9PX         0.00000   0.00000   0.10466
+  14        9PY        -0.00089   0.00000   0.00000   0.10466
+  15        9PZ         0.00000  -0.00089   0.00000   0.00000   0.10466
+  16       10PX         0.00000   0.00000   0.17619   0.00000   0.00000
+  17       10PY        -0.00617   0.00000   0.00000   0.17619   0.00000
+  18       10PZ         0.00000  -0.00617   0.00000   0.00000   0.17619
+  19       11PX         0.00000   0.00000   0.08672   0.00000   0.00000
+  20       11PY        -0.00288   0.00000   0.00000   0.08672   0.00000
+  21       11PZ         0.00000  -0.00288   0.00000   0.00000   0.08672
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
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+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          16        17        18        19        20
+  16       10PX         0.29783
+  17       10PY         0.00000   0.29783
+  18       10PZ         0.00000   0.00000   0.29783
+  19       11PX         0.14655   0.00000   0.00000   0.07211
+  20       11PY         0.00000   0.14655   0.00000   0.00000   0.07211
+  21       11PZ         0.00000   0.00000   0.14655   0.00000   0.00000
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+    Full Mulliken population analysis:
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+   2        2S         -0.06848   0.52916
+   3        3S         -0.10296   0.60610   0.93365
+   4        4S          0.00197  -0.02211  -0.12711   0.13456
+   5        5S          0.00638  -0.06459  -0.27065   0.30116   0.85469
+   6        6S          0.00137  -0.01482  -0.06790   0.09517   0.33335
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+                           6         7         8         9        10
+   6        6S          0.17312
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+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          31        32        33        34        35
+  31       13D-2        0.00000
+  32       14D 0        0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          36        37        38        39        40
+  36       14D-2        0.00000
+  37       15F 0        0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          41        42        43        44        45
+  41       15F-2        0.00000
+  42       15F+3        0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          46        47        48        49        50
+  46       16F-1        0.00000
+  47       16F+2        0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          51        52        53        54        55
+  51       17G 0        0.00000
+  52       17G+1        0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          56        57        58        59
+  56       17G+3        0.00000
+  57       17G-3        0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000
+     Gross orbital populations:
+                         Total     Alpha     Beta      Spin
+   1 1   P  1S          1.99934   0.99967   0.99967   0.00000
+   2        2S          0.96526   0.48263   0.48263   0.00000
+   3        3S          0.97113   0.48557   0.48557   0.00000
+   4        4S          0.38365   0.19182   0.19182   0.00000
+   5        5S          1.16033   0.58017   0.58017   0.00000
+   6        6S          0.52029   0.26015   0.26015   0.00000
+   7        7PX         2.04424   1.03181   1.01243   0.01937
+   8        7PY         2.04424   1.03181   1.01243   0.01937
+   9        7PZ         2.04424   1.03181   1.01243   0.01937
+  10        8PX        -0.04584  -0.02571  -0.02014  -0.00557
+  11        8PY        -0.04584  -0.02571  -0.02014  -0.00557
+  12        8PZ        -0.04584  -0.02571  -0.02014  -0.00557
+  13        9PX         0.26290   0.25499   0.00791   0.24708
+  14        9PY         0.26290   0.25499   0.00791   0.24708
+  15        9PZ         0.26290   0.25499   0.00791   0.24708
+  16       10PX         0.52680   0.52703  -0.00023   0.52726
+  17       10PY         0.52680   0.52703  -0.00023   0.52726
+  18       10PZ         0.52680   0.52703  -0.00023   0.52726
+  19       11PX         0.21191   0.21188   0.00003   0.21185
+  20       11PY         0.21191   0.21188   0.00003   0.21185
+  21       11PZ         0.21191   0.21188   0.00003   0.21185
+  22       12D 0        0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000
+          Condensed to atoms (all electrons):
+               1
+     1  P   15.000000
+          Atomic-Atomic Spin Densities.
+               1
+     1  P    3.000000
+ Mulliken charges and spin densities:
+               1          2
+     1  P    0.000000   3.000000
+ Sum of Mulliken charges =   0.00000   3.00000
+ Mulliken charges and spin densities with hydrogens summed into heavy atoms:
+               1          2
+     1  P    0.000000   3.000000
+ Electronic spatial extent (au):  <R**2>=             30.2467
+ Charge=              0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=            -13.5610   YY=            -13.5610   ZZ=            -13.5610
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=              0.0000   YY=              0.0000   ZZ=              0.0000
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
+  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
+  YYZ=              0.0000  XYZ=              0.0000
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=            -21.6980 YYYY=            -21.6980 ZZZZ=            -21.6980 XXXY=              0.0000
+ XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
+ ZZZY=              0.0000 XXYY=             -7.2327 XXZZ=             -7.2327 YYZZ=             -7.2327
+ XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
+ N-N= 0.000000000000D+00 E-N=-8.122223476430D+02  KE= 3.407187475864D+02
+ Symmetry AG   KE= 2.479593765200D+02
+ Symmetry B1G  KE= 2.038781198983D-60
+ Symmetry B2G  KE= 2.029722848819D-60
+ Symmetry B3G  KE= 2.179754171373D-60
+ Symmetry AU   KE= 5.091588246216D-60
+ Symmetry B1U  KE= 3.091979035545D+01
+ Symmetry B2U  KE= 3.091979035545D+01
+ Symmetry B3U  KE= 3.091979035545D+01
+ Orbital energies and kinetic energies (alpha):
+                                 1                 2
+   1         (A1G)--O        -79.978942        106.218303
+   2         (A1G)--O         -7.521568         15.875893
+   3         (T1U)--O         -5.419711         14.777738
+   4         (T1U)--O         -5.419711         14.777738
+   5         (T1U)--O         -5.419711         14.777738
+   6         (A1G)--O         -0.835086          1.885492
+   7         (T1U)--O         -0.391616          1.364314
+   8         (T1U)--O         -0.391616          1.364314
+   9         (T1U)--O         -0.391616          1.364314
+  10         (A1G)--V          0.245504          0.857733
+  11         (T1U)--V          0.258940          0.667979
+  12         (T1U)--V          0.258940          0.667979
+  13         (T1U)--V          0.258940          0.667979
+  14         (EG)--V           0.316424          0.627794
+  15         (T2G)--V          0.316424          0.627794
+  16         (T2G)--V          0.316424          0.627794
+  17         (T2G)--V          0.316424          0.627794
+  18         (EG)--V           0.316424          0.627794
+  19         V                 1.004518          1.196559
+  20         V                 1.004518          1.196559
+  21         V                 1.004518          1.196559
+  22         (A2U)--V          1.004518          1.196559
+  23         V                 1.004518          1.196559
+  24         V                 1.004518          1.196559
+  25         V                 1.004518          1.196559
+  26         (T2G)--V          1.057850          1.867740
+  27         (EG)--V           1.057850          1.867740
+  28         (T2G)--V          1.057850          1.867740
+  29         (T2G)--V          1.057850          1.867740
+  30         (EG)--V           1.057850          1.867740
+  31         (T1U)--V          1.257093          3.662265
+  32         (T1U)--V          1.257093          3.662265
+  33         (T1U)--V          1.257093          3.662265
+  34         (A1G)--V          1.503005          5.051951
+  35         (T2G)--V          2.821302          3.283500
+  36         (T2G)--V          2.821302          3.283500
+  37         (T2G)--V          2.821302          3.283500
+  38         V                 2.821302          3.283500
+  39         V                 2.821302          3.283500
+  40         V                 2.821302          3.283500
+  41         V                 2.821302          3.283500
+  42         V                 2.821302          3.283500
+  43         V                 2.821302          3.283500
+  44         V                 2.862364          3.768301
+  45         V                 2.862364          3.768301
+  46         V                 2.862364          3.768301
+  47         V                 2.862364          3.768301
+  48         (A2U)--V          2.862364          3.768301
+  49         V                 2.862364          3.768301
+  50         V                 2.862364          3.768301
+  51         (EG)--V           2.878252          4.737175
+  52         (T2G)--V          2.878252          4.737175
+  53         (T2G)--V          2.878252          4.737175
+  54         (EG)--V           2.878252          4.737175
+  55         (T2G)--V          2.878252          4.737175
+  56         (T1U)--V          5.486282          9.031471
+  57         (T1U)--V          5.486282          9.031471
+  58         (T1U)--V          5.486282          9.031471
+  59         (A1G)--V         12.323776         22.395072
+ Total kinetic energy from orbitals= 3.448116887262D+02
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  P(31)              0.00000       0.00000       0.00000       0.00000
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa     0.0000     0.000     0.000     0.000  1.0000  0.0000  0.0000
+     1 P(31)  Bbb     0.0000     0.000     0.000     0.000  0.0000  0.0000  1.0000
+              Bcc     0.0000     0.000     0.000     0.000  0.0000  1.0000  0.0000
+ 
+
+ ---------------------------------------------------------------------------------
+
+ No NMR shielding tensors so no spin-rotation constants.
+ Leave Link  601 at Fri Mar 29 16:55:01 2019, MaxMem=    33554432 cpu:         0.3
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
+ 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\P1(4)\LOOS\29-Mar-2019\
+ 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\
+ 0,4\P\\Version=ES64L-G09RevD.01\State=4-A1G\HF=-340.7183347\MP2=-340.8
+ 589674\MP3=-340.8738968\PUHF=-340.7183347\PMP2-0=-340.8589674\MP4SDQ=-
+ 340.8748024\CCSD=-340.8741196\CCSD(T)=-340.8796456\RMSD=6.057e-09\PG=O
+ H [O(P1)]\\@
+
+
+ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED,
+ NOR YET THE THE LAST TO LAY THE OLD ASIDE.
+
+                          -- ALEXANDER POPE
+ Job cpu time:       0 days  0 hours  4 minutes 38.8 seconds.
+ File lengths (MBytes):  RWF=    105 Int=      0 D2E=      0 Chk=      2 Scr=      1
+ Normal termination of Gaussian 09 at Fri Mar 29 16:55:02 2019.
diff --git a/G09/Small_core/Atoms/v5z/S.g09_zmat b/G09/Small_core/Atoms/v5z/S.g09_zmat
new file mode 100644
index 0000000..e217193
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/S.g09_zmat
@@ -0,0 +1,2 @@
+0,3
+S
diff --git a/G09/Small_core/Atoms/v5z/S.inp b/G09/Small_core/Atoms/v5z/S.inp
new file mode 100644
index 0000000..8596bb9
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/S.inp
@@ -0,0 +1,10 @@
+%mem=100GB
+%nproc=24
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+
+G2
+
+0,3
+S
+
+
diff --git a/G09/Small_core/Atoms/v5z/S.out b/G09/Small_core/Atoms/v5z/S.out
new file mode 100644
index 0000000..3bbdff2
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/S.out
@@ -0,0 +1,2744 @@
+ Entering Gaussian System, Link 0=g09
+ Input=S.inp
+ Output=S.out
+ Initial command:
+ /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-45376.inp" -scrdir="/mnt/beegfs/tmpdir/42184/"
+ Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID=     45377.
+  
+ Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
+            Gaussian, Inc.  All Rights Reserved.
+  
+ This is part of the Gaussian(R) 09 program.  It is based on
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+  
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+  
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+  
+ The following legend is applicable only to US Government
+ contracts under FAR:
+  
+                    RESTRICTED RIGHTS LEGEND
+  
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+  
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+  
+  
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+  
+
+ Cite this work as:
+ Gaussian 09, Revision D.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
+ G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
+ A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
+ M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
+ Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
+ J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
+ K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
+ K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
+ M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
+ V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
+ O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
+ R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
+ P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
+ O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
+ and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
+ 
+ ******************************************
+ Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
+                29-Mar-2019 
+ ******************************************
+ -------------------------------------------------------------
+ #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+ -------------------------------------------------------------
+ 1/38=1/1;
+ 2/12=2,17=6,18=5,40=1/2;
+ 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
+ 4//1;
+ 5/5=2,38=5/2;
+ 8/5=-1,6=4,9=120000,10=3/1,4;
+ 9/5=7,14=2/13;
+ 6/7=3/1;
+ 99/5=1,9=1/99;
+ Leave Link    1 at Fri Mar 29 16:55:02 2019, MaxMem=           0 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
+ --
+ G2
+ --
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 3
+ S
+ 
+ NAtoms=      1 NQM=        1 NQMF=       0 NMMI=      0 NMMIF=      0
+                NMic=       0 NMicF=      0.
+                    Isotopes and Nuclear Properties:
+ (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
+  in nuclear magnetons)
+
+  Atom         1
+ IAtWgt=          32
+ AtmWgt=  31.9720718
+ NucSpn=           0
+ AtZEff=   0.0000000
+ NQMom=    0.0000000
+ NMagM=    0.0000000
+ AtZNuc=  16.0000000
+ Leave Link  101 at Fri Mar 29 16:55:02 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
+                          Input orientation:                          
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1         16           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Stoichiometry    S(3)
+ Framework group  OH[O(S)]
+ Deg. of freedom     0
+ Full point group                 OH      NOp  48
+ Largest Abelian subgroup         D2H     NOp   8
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:                         
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1         16           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Leave Link  202 at Fri Mar 29 16:55:02 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
+ Standard basis: CC-pVQZ (5D, 7F)
+ Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
+ Ernie:  14 primitive shells out of 67 were deleted.
+ AO basis set (Overlap normalization):
+ Atom S1       Shell     1 S  11     bf    1 -     1          0.000000000000          0.000000000000          0.000000000000
+      0.7278000000D+06  0.2359232536D-04
+      0.1090000000D+06  0.1834208777D-03
+      0.2480000000D+05  0.9639684486D-03
+      0.7014000000D+04  0.4064016559D-02
+      0.2278000000D+04  0.1469206641D-01
+      0.8147000000D+03  0.4648841030D-01
+      0.3134000000D+03  0.1254345398D+00
+      0.1277000000D+03  0.2681680024D+00
+      0.5448000000D+02  0.3840252350D+00
+      0.2385000000D+02  0.2642471702D+00
+      0.9428000000D+01  0.4523843406D-01
+ Atom S1       Shell     2 S   8     bf    2 -     2          0.000000000000          0.000000000000          0.000000000000
+      0.2278000000D+04 -0.7348091724D-04
+      0.8147000000D+03 -0.8105353958D-03
+      0.3134000000D+03 -0.6238046038D-02
+      0.1277000000D+03 -0.3405802408D-01
+      0.5448000000D+02 -0.1289223207D+00
+      0.2385000000D+02 -0.2039321135D+00
+      0.9428000000D+01  0.2986924561D+00
+      0.4290000000D+01  0.8895985323D+00
+ Atom S1       Shell     3 S   8     bf    3 -     3          0.000000000000          0.000000000000          0.000000000000
+      0.2278000000D+04  0.1143530540D-04
+      0.8147000000D+03 -0.3176882150D-04
+      0.1277000000D+03 -0.9442977432D-03
+      0.5448000000D+02 -0.3515610549D-03
+      0.2385000000D+02 -0.3290760477D-03
+      0.9428000000D+01  0.1287512056D-02
+      0.4290000000D+01 -0.2566139864D+00
+      0.1909000000D+01 -0.7658621054D+00
+ Atom S1       Shell     4 S   1     bf    4 -     4          0.000000000000          0.000000000000          0.000000000000
+      0.6270000000D+00  0.1000000000D+01
+ Atom S1       Shell     5 S   1     bf    5 -     5          0.000000000000          0.000000000000          0.000000000000
+      0.2873000000D+00  0.1000000000D+01
+ Atom S1       Shell     6 S   1     bf    6 -     6          0.000000000000          0.000000000000          0.000000000000
+      0.1172000000D+00  0.1000000000D+01
+ Atom S1       Shell     7 P   7     bf    7 -     9          0.000000000000          0.000000000000          0.000000000000
+      0.1546000000D+04  0.4554107473D-03
+      0.3664000000D+03  0.3866109169D-02
+      0.1184000000D+03  0.2063926917D-01
+      0.4453000000D+02  0.7739488471D-01
+      0.1838000000D+02  0.2136928976D+00
+      0.7965000000D+01  0.3825741159D+00
+      0.3541000000D+01  0.4610569675D+00
+ Atom S1       Shell     8 P   7     bf   10 -    12          0.000000000000          0.000000000000          0.000000000000
+      0.1546000000D+04 -0.3009198936D-04
+      0.1184000000D+03 -0.2693840765D-02
+      0.4453000000D+02 -0.1158360920D-01
+      0.1838000000D+02 -0.9550844170D-01
+      0.7965000000D+01 -0.1829449776D+00
+      0.3541000000D+01 -0.6013937547D+00
+      0.1591000000D+01  0.1435924219D+01
+ Atom S1       Shell     9 P   1     bf   13 -    15          0.000000000000          0.000000000000          0.000000000000
+      0.6205000000D+00  0.1000000000D+01
+ Atom S1       Shell    10 P   1     bf   16 -    18          0.000000000000          0.000000000000          0.000000000000
+      0.2420000000D+00  0.1000000000D+01
+ Atom S1       Shell    11 P   1     bf   19 -    21          0.000000000000          0.000000000000          0.000000000000
+      0.9014000000D-01  0.1000000000D+01
+ Atom S1       Shell    12 D   1     bf   22 -    26          0.000000000000          0.000000000000          0.000000000000
+      0.2030000000D+00  0.1000000000D+01
+ Atom S1       Shell    13 D   1     bf   27 -    31          0.000000000000          0.000000000000          0.000000000000
+      0.5040000000D+00  0.1000000000D+01
+ Atom S1       Shell    14 D   1     bf   32 -    36          0.000000000000          0.000000000000          0.000000000000
+      0.1250000000D+01  0.1000000000D+01
+ Atom S1       Shell    15 F   1     bf   37 -    43          0.000000000000          0.000000000000          0.000000000000
+      0.3350000000D+00  0.1000000000D+01
+ Atom S1       Shell    16 F   1     bf   44 -    50          0.000000000000          0.000000000000          0.000000000000
+      0.8690000000D+00  0.1000000000D+01
+ Atom S1       Shell    17 G   1     bf   51 -    59          0.000000000000          0.000000000000          0.000000000000
+      0.6830000000D+00  0.1000000000D+01
+ There are    21 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B1G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B2G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B3G symmetry.
+ There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    11 symmetry adapted cartesian basis functions of B1U symmetry.
+ There are    11 symmetry adapted cartesian basis functions of B2U symmetry.
+ There are    11 symmetry adapted cartesian basis functions of B3U symmetry.
+ There are    15 symmetry adapted basis functions of AG  symmetry.
+ There are     5 symmetry adapted basis functions of B1G symmetry.
+ There are     5 symmetry adapted basis functions of B2G symmetry.
+ There are     5 symmetry adapted basis functions of B3G symmetry.
+ There are     2 symmetry adapted basis functions of AU  symmetry.
+ There are     9 symmetry adapted basis functions of B1U symmetry.
+ There are     9 symmetry adapted basis functions of B2U symmetry.
+ There are     9 symmetry adapted basis functions of B3U symmetry.
+    59 basis functions,   134 primitive gaussians,    74 cartesian basis functions
+     9 alpha electrons        7 beta electrons
+       nuclear repulsion energy         0.0000000000 Hartrees.
+ IExCor=    0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
+ ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
+ IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
+ NAtoms=    1 NActive=    1 NUniq=    1 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ Leave Link  301 at Fri Mar 29 16:55:02 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
+ NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
+         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
+ One-electron integrals computed using PRISM.
+ NBasis=    59 RedAO= T EigKep=  2.33D-02  NBF=    15     5     5     5     2     9     9     9
+ NBsUse=    59 1.00D-06 EigRej= -1.00D+00 NBFU=    15     5     5     5     2     9     9     9
+ Leave Link  302 at Fri Mar 29 16:55:02 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
+ DipDrv:  MaxL=1.
+ Leave Link  303 at Fri Mar 29 16:55:03 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
+ ExpMin= 9.01D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       4 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Harris En= -397.012710989545    
+ JPrj=0 DoOrth=F DoCkMO=F.
+ Initial guess orbital symmetries:
+       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
+                 (T1U)
+       Virtual   (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG)
+                 (EG) (T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (?A)
+                 (?A) (?A) (?A) (A2U) (T1U) (T1U) (T1U) (A1G) (A1G)
+                 (EG) (EG) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G)
+                 (T2G) (T2G) (T2G) (EG) (EG) (?A) (?A) (?A) (A2U)
+                 (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G)
+ Leave Link  401 at Fri Mar 29 16:55:04 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
+ Restricted open shell SCF:
+ Using DIIS extrapolation, IDIIS=  1040.
+ Integral symmetry usage will be decided dynamically.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=6166215.
+ IVT=       36771 IEndB=       36771 NGot=    33554432 MDV=    33102763
+ LenX=    33102763 LenY=    33096846
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1770 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+
+ Cycle   1  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-04
+ Density has only Abelian symmetry.
+ E= -397.488032778852    
+ DIIS: error= 9.54D-02 at cycle   1 NSaved=   1.
+ NSaved= 1 IEnMin= 1 EnMin= -397.488032778852     IErMin= 1 ErrMin= 9.54D-02
+ ErrMax= 9.54D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01
+ IDIUse=3 WtCom= 4.55D-02 WtEn= 9.54D-01
+ Coeff-Com:  0.100D+01
+ Coeff-En:   0.100D+01
+ Coeff:      0.100D+01
+ Gap=     0.458 Goal=   None    Shift=    0.000
+ GapD=    0.458 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
+ RMSDP=2.14D-03 MaxDP=5.88D-02              OVMax= 5.93D-02
+
+ Cycle   2  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -397.506011232872     Delta-E=       -0.017978454019 Rises=F Damp=F
+ DIIS: error= 6.68D-03 at cycle   2 NSaved=   2.
+ NSaved= 2 IEnMin= 2 EnMin= -397.506011232872     IErMin= 2 ErrMin= 6.68D-03
+ ErrMax= 6.68D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-03 BMatP= 1.29D-01
+ IDIUse=3 WtCom= 9.33D-01 WtEn= 6.68D-02
+ Coeff-Com:  0.472D-01 0.953D+00
+ Coeff-En:   0.000D+00 0.100D+01
+ Coeff:      0.440D-01 0.956D+00
+ Gap=     0.443 Goal=   None    Shift=    0.000
+ RMSDP=6.49D-04 MaxDP=1.79D-02 DE=-1.80D-02 OVMax= 1.73D-02
+
+ Cycle   3  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -397.506572794030     Delta-E=       -0.000561561159 Rises=F Damp=F
+ DIIS: error= 1.70D-03 at cycle   3 NSaved=   3.
+ NSaved= 3 IEnMin= 3 EnMin= -397.506572794030     IErMin= 3 ErrMin= 1.70D-03
+ ErrMax= 1.70D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.56D-05 BMatP= 1.35D-03
+ IDIUse=3 WtCom= 9.83D-01 WtEn= 1.70D-02
+ Coeff-Com: -0.505D-02 0.158D+00 0.847D+00
+ Coeff-En:   0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.497D-02 0.156D+00 0.849D+00
+ Gap=     0.448 Goal=   None    Shift=    0.000
+ RMSDP=1.96D-04 MaxDP=5.55D-03 DE=-5.62D-04 OVMax= 6.34D-03
+
+ Cycle   4  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -397.506629516324     Delta-E=       -0.000056722293 Rises=F Damp=F
+ DIIS: error= 1.86D-04 at cycle   4 NSaved=   4.
+ NSaved= 4 IEnMin= 4 EnMin= -397.506629516324     IErMin= 4 ErrMin= 1.86D-04
+ ErrMax= 1.86D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 7.56D-05
+ IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03
+ Coeff-Com: -0.812D-03-0.927D-02 0.728D-01 0.937D+00
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.811D-03-0.925D-02 0.727D-01 0.937D+00
+ Gap=     0.447 Goal=   None    Shift=    0.000
+ RMSDP=2.96D-05 MaxDP=9.82D-04 DE=-5.67D-05 OVMax= 6.88D-04
+
+ Cycle   5  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -397.506630685437     Delta-E=       -0.000001169113 Rises=F Damp=F
+ DIIS: error= 2.47D-05 at cycle   5 NSaved=   5.
+ NSaved= 5 IEnMin= 5 EnMin= -397.506630685437     IErMin= 5 ErrMin= 2.47D-05
+ ErrMax= 2.47D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 1.04D-06
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.247D-03-0.105D-02-0.281D-01-0.859D-01 0.111D+01
+ Coeff:      0.247D-03-0.105D-02-0.281D-01-0.859D-01 0.111D+01
+ Gap=     0.447 Goal=   None    Shift=    0.000
+ RMSDP=3.24D-06 MaxDP=6.96D-05 DE=-1.17D-06 OVMax= 1.15D-04
+
+ Cycle   6  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -397.506630708044     Delta-E=       -0.000000022607 Rises=F Damp=F
+ DIIS: error= 3.41D-06 at cycle   6 NSaved=   6.
+ NSaved= 6 IEnMin= 6 EnMin= -397.506630708044     IErMin= 6 ErrMin= 3.41D-06
+ ErrMax= 3.41D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-10 BMatP= 1.58D-08
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.117D-04 0.342D-03 0.154D-02-0.971D-02-0.135D+00 0.114D+01
+ Coeff:     -0.117D-04 0.342D-03 0.154D-02-0.971D-02-0.135D+00 0.114D+01
+ Gap=     0.447 Goal=   None    Shift=    0.000
+ RMSDP=5.29D-07 MaxDP=1.24D-05 DE=-2.26D-08 OVMax= 1.76D-05
+
+ Cycle   7  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -397.506630708577     Delta-E=       -0.000000000533 Rises=F Damp=F
+ DIIS: error= 5.55D-07 at cycle   7 NSaved=   7.
+ NSaved= 7 IEnMin= 7 EnMin= -397.506630708577     IErMin= 7 ErrMin= 5.55D-07
+ ErrMax= 5.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.99D-12 BMatP= 2.45D-10
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.331D-06-0.805D-04-0.945D-05 0.477D-02 0.116D-01-0.290D+00
+ Coeff-Com:  0.127D+01
+ Coeff:     -0.331D-06-0.805D-04-0.945D-05 0.477D-02 0.116D-01-0.290D+00
+ Coeff:      0.127D+01
+ Gap=     0.447 Goal=   None    Shift=    0.000
+ RMSDP=1.24D-07 MaxDP=3.58D-06 DE=-5.33D-10 OVMax= 3.15D-06
+
+ Cycle   8  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -397.506630708594     Delta-E=       -0.000000000017 Rises=F Damp=F
+ DIIS: error= 3.50D-08 at cycle   8 NSaved=   8.
+ NSaved= 8 IEnMin= 8 EnMin= -397.506630708594     IErMin= 8 ErrMin= 3.50D-08
+ ErrMax= 3.50D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-14 BMatP= 6.99D-12
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.186D-06 0.235D-05-0.273D-04-0.288D-03 0.813D-03 0.611D-02
+ Coeff-Com: -0.987D-01 0.109D+01
+ Coeff:      0.186D-06 0.235D-05-0.273D-04-0.288D-03 0.813D-03 0.611D-02
+ Coeff:     -0.987D-01 0.109D+01
+ Gap=     0.447 Goal=   None    Shift=    0.000
+ RMSDP=7.55D-09 MaxDP=1.84D-07 DE=-1.72D-11 OVMax= 1.92D-07
+
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ SCF Done:  E(ROHF) =  -397.506630709     A.U. after    8 cycles
+            NFock=  8  Conv=0.76D-08     -V/T= 2.0000
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
+ <L.S>= 0.000000000000E+00
+ KE= 3.975078441181D+02 PE=-9.468958899769D+02 EE= 1.518814151502D+02
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     2.0000,   after     2.0000
+ Leave Link  502 at Fri Mar 29 16:55:06 2019, MaxMem=    33554432 cpu:         1.3
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
+ Windowed orbitals will be sorted by symmetry type.
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ GenMOA:  NOpAll= 48 NOp2=8 NOpUse=  8 JSym2X=1
+ FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
+ IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
+ ExpMin= 9.01D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV=-2 UseB2=F ITyADJ=14
+ ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ Largest valence mixing into a core orbital is  1.22D-05
+ Largest core mixing into a valence orbital is  5.39D-06
+ Largest valence mixing into a core orbital is  1.28D-05
+ Largest core mixing into a valence orbital is  5.88D-06
+ Range of M.O.s used for correlation:     2    59
+ NBasis=    59 NAE=     9 NBE=     7 NFC=     1 NFV=     0
+ NROrb=     58 NOA=     8 NOB=     6 NVA=    50 NVB=    52
+ Singles contribution to E2=   -0.3739718571D-02
+ Leave Link  801 at Fri Mar 29 16:55:08 2019, MaxMem=    33554432 cpu:         1.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
+ Open-shell transformation, MDV=    33554432 ITran=4 ISComp=2.
+ Semi-Direct transformation.
+ ModeAB=           2 MOrb=             8 LenV=      33189779
+ LASXX=        88944 LTotXX=       88944 LenRXX=       88944
+ LTotAB=       96814 MaxLAS=     1287600 LenRXY=     1287600
+ NonZer=     1405920 LenScr=     2621440 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      3997984
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=1 Pass  1:  I=   1 to   8.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ ModeAB=           2 MOrb=             6 LenV=      33189779
+ LASXX=        68601 LTotXX=       68601 LenRXX=      965700
+ LTotAB=       54944 MaxLAS=      965700 LenRXY=       54944
+ NonZer=     1054440 LenScr=     2162688 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      3183332
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=2 Pass  1:  I=   1 to   6.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ Spin components of T(2) and E(2):
+     alpha-alpha T2 =       0.1128849994D-01 E2=     -0.3374439233D-01
+     alpha-beta  T2 =       0.4275410908D-01 E2=     -0.1430995082D+00
+     beta-beta   T2 =       0.2160995047D-02 E2=     -0.1211023213D-01
+ ANorm=    0.1028957324D+01
+ E2 =    -0.1926938512D+00 EUMP2 =    -0.39769932455982D+03
+ (S**2,0)=  0.20000D+01           (S**2,1)=  0.20000D+01
+ E(PUHF)=      -0.39750663071D+03        E(PMP2)=      -0.39769932456D+03
+ Leave Link  804 at Fri Mar 29 16:55:14 2019, MaxMem=    33554432 cpu:         3.8
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
+ CIDS:  MDV=    33554432.
+ Frozen-core window:  NFC=   1 NFV=   0.
+ IFCWin=0 IBDFC=1 NFBD=     0     0 NFCmp=     0     0 NFFFC=     0     0
+ Using original routines for 1st iteration, S=T.
+ Using DD4UQ or CC4UQ for 2nd and later iterations.
+ Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=6087891.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1770 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ CCSD(T)
+ =======
+ Iterations=  50 Convergence= 0.100D-06
+ Iteration Nr.   1
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       140
+ NAB=    48 NAA=    28 NBB=    15.
+ DD1Dir will call FoFMem   1 times, MxPair=       140
+ NAB=    48 NAA=    28 NBB=    15.
+ MP4(R+Q)=  0.22262043D-01
+ Maximum subspace dimension=  5
+ Norm of the A-vectors is  3.2721164D-02 conv= 1.00D-05.
+ RLE energy=       -0.1884614962
+ E3=       -0.18015665D-01        EROMP3=      -0.39771734023D+03
+ E4(SDQ)=  -0.78437430D-03        ROMP4(SDQ)=  -0.39771812460D+03
+ VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
+ DE(Corr)= -0.18836413     E(Corr)=     -397.69499484    
+ NORM(A)=   0.10270087D+01
+ Iteration Nr.   2
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       140
+ NAB=    48 NAA=    28 NBB=    15.
+ Norm of the A-vectors is  1.7009219D-01 conv= 1.00D-05.
+ RLE energy=       -0.1921990069
+ DE(Corr)= -0.20594773     E(CORR)=     -397.71257844     Delta=-1.76D-02
+ NORM(A)=   0.10286133D+01
+ Iteration Nr.   3
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       140
+ NAB=    48 NAA=    28 NBB=    15.
+ Norm of the A-vectors is  1.4190183D-01 conv= 1.00D-05.
+ RLE energy=       -0.2100738531
+ DE(Corr)= -0.20676361     E(CORR)=     -397.71339432     Delta=-8.16D-04
+ NORM(A)=   0.10376626D+01
+ Iteration Nr.   4
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       140
+ NAB=    48 NAA=    28 NBB=    15.
+ Norm of the A-vectors is  1.3728136D-02 conv= 1.00D-05.
+ RLE energy=       -0.2104413627
+ DE(Corr)= -0.21066434     E(CORR)=     -397.71729504     Delta=-3.90D-03
+ NORM(A)=   0.10381241D+01
+ Iteration Nr.   5
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       140
+ NAB=    48 NAA=    28 NBB=    15.
+ Norm of the A-vectors is  4.9371417D-03 conv= 1.00D-05.
+ RLE energy=       -0.2110207719
+ DE(Corr)= -0.21088524     E(CORR)=     -397.71751595     Delta=-2.21D-04
+ NORM(A)=   0.10384919D+01
+ Iteration Nr.   6
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       140
+ NAB=    48 NAA=    28 NBB=    15.
+ Norm of the A-vectors is  5.1661948D-04 conv= 1.00D-05.
+ RLE energy=       -0.2110136710
+ DE(Corr)= -0.21101654     E(CORR)=     -397.71764724     Delta=-1.31D-04
+ NORM(A)=   0.10384898D+01
+ Iteration Nr.   7
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       140
+ NAB=    48 NAA=    28 NBB=    15.
+ Norm of the A-vectors is  1.5451532D-04 conv= 1.00D-05.
+ RLE energy=       -0.2110178607
+ DE(Corr)= -0.21101657     E(CORR)=     -397.71764728     Delta=-3.67D-08
+ NORM(A)=   0.10384920D+01
+ Iteration Nr.   8
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       140
+ NAB=    48 NAA=    28 NBB=    15.
+ Norm of the A-vectors is  4.9203553D-05 conv= 1.00D-05.
+ RLE energy=       -0.2110169981
+ DE(Corr)= -0.21101708     E(CORR)=     -397.71764778     Delta=-5.04D-07
+ NORM(A)=   0.10384918D+01
+ Iteration Nr.   9
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       140
+ NAB=    48 NAA=    28 NBB=    15.
+ Norm of the A-vectors is  1.3997193D-05 conv= 1.00D-05.
+ RLE energy=       -0.2110171285
+ DE(Corr)= -0.21101710     E(CORR)=     -397.71764781     Delta=-2.21D-08
+ NORM(A)=   0.10384918D+01
+ Iteration Nr.  10
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       140
+ NAB=    48 NAA=    28 NBB=    15.
+ Norm of the A-vectors is  3.4193118D-06 conv= 1.00D-05.
+ RLE energy=       -0.2110170591
+ DE(Corr)= -0.21101707     E(CORR)=     -397.71764778     Delta= 2.47D-08
+ NORM(A)=   0.10384918D+01
+ CI/CC converged in   10 iterations to DelEn= 2.47D-08 Conv= 1.00D-07 ErrA1= 3.42D-06 Conv= 1.00D-05
+ Largest amplitude= 5.18D-02
+ Time for triples=      338.42 seconds.
+ T4(CCSD)= -0.69341493D-02
+ T5(CCSD)= -0.22952974D-04
+ CCSD(T)= -0.39772460488D+03
+ Discarding MO integrals.
+ Leave Link  913 at Fri Mar 29 18:17:22 2019, MaxMem=    33554432 cpu:       345.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
+ Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
+
+ **********************************************************************
+
+            Population analysis using the SCF density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
+                 (?A)
+       Virtual   (?A) (?A) (?A) (?B) (?C) (?B) (?C) (?C) (?B) (?A)
+                 (?A) (?A) (A2U) (?A) (?A) (?A) (?B) (?C) (?C)
+                 (?C) (?B) (?A) (?A) (?A) (?B) (?C) (?B) (?C) (?C)
+                 (?C) (?B) (?C) (?C) (?B) (?B) (?C) (?C) (?C) (?B)
+                 (?A) (?A) (A2U) (?A) (?A) (?A) (?A) (T1U) (T1U)
+                 (T1U) (A1G)
+ Unable to determine electronic state:  an orbital has unidentified symmetry.
+ Alpha  occ. eigenvalues --  -92.01244  -9.01285  -6.70465  -6.70465  -6.68486
+ Alpha  occ. eigenvalues --   -0.98481  -0.48053  -0.48053  -0.42314
+ Alpha virt. eigenvalues --    0.28494   0.28494   0.30736   0.31307   0.36919
+ Alpha virt. eigenvalues --    0.36919   0.39884   0.39884   0.40643   1.18454
+ Alpha virt. eigenvalues --    1.18454   1.20898   1.20898   1.22273   1.22273
+ Alpha virt. eigenvalues --    1.22624   1.22624   1.22715   1.26154   1.26154
+ Alpha virt. eigenvalues --    1.27256   1.41314   1.41314   1.45589   1.91303
+ Alpha virt. eigenvalues --    3.18939   3.18939   3.21515   3.21515   3.23282
+ Alpha virt. eigenvalues --    3.23282   3.24332   3.24332   3.24681   3.35570
+ Alpha virt. eigenvalues --    3.35570   3.38836   3.38836   3.39946   3.40149
+ Alpha virt. eigenvalues --    3.40149   3.43263   3.43263   3.45105   3.45105
+ Alpha virt. eigenvalues --    3.45709   5.49611   5.49611   5.53911  16.65200
+     Molecular Orbital Coefficients:
+                           1         2         3         4         5
+                       (A1G)--O  (A1G)--O  (T1U)--O  (T1U)--O  (T1U)--O
+     Eigenvalues --   -92.01244  -9.01285  -6.70465  -6.70465  -6.68486
+   1 1   S  1S          1.00034   0.27708   0.00000   0.00000   0.00000
+   2        2S         -0.00509  -0.47240   0.00000   0.00000   0.00000
+   3        3S         -0.00283   0.56391   0.00000   0.00000   0.00000
+   4        4S         -0.00083  -0.03886   0.00000   0.00000   0.00000
+   5        5S          0.00046   0.00754   0.00000   0.00000   0.00000
+   6        6S         -0.00012  -0.00183   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.00000   0.97724   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.97655
+   9        7PZ         0.00000   0.00000   0.00000   0.97655   0.00000
+  10        8PX         0.00000   0.00000   0.11741   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.11985
+  12        8PZ         0.00000   0.00000   0.00000   0.11985   0.00000
+  13        9PX         0.00000   0.00000   0.01477   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.01500
+  15        9PZ         0.00000   0.00000   0.00000   0.01500   0.00000
+  16       10PX         0.00000   0.00000  -0.00053   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000  -0.00016
+  18       10PZ         0.00000   0.00000   0.00000  -0.00016   0.00000
+  19       11PX         0.00000   0.00000   0.00018   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00026
+  21       11PZ         0.00000   0.00000   0.00000   0.00026   0.00000
+  22       12D 0        0.00000  -0.00010   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00018   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00043   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000  -0.00074   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000  -0.00062   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2       -0.00001   0.00108   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000  -0.00014   0.00000
+  38       15F+1        0.00000   0.00000  -0.00017   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000  -0.00006
+  40       15F+2        0.00000   0.00000   0.00000   0.00018   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00022   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00022
+  44       16F 0        0.00000   0.00000   0.00000   0.00026   0.00000
+  45       16F+1        0.00000   0.00000   0.00032   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00011
+  47       16F+2        0.00000   0.00000   0.00000  -0.00034   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000  -0.00041   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000  -0.00041
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                           6         7         8         9        10
+                       (A1G)--O      O         O         O         V
+     Eigenvalues --    -0.98481  -0.48053  -0.48053  -0.42314   0.28494
+   1 1   S  1S          0.08024   0.00000   0.00000   0.00000   0.00000
+   2        2S         -0.15634   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.43484   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.26382   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.66699   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.28828   0.00000   0.00000   0.00000   0.00000
+   7        7PX         0.00000  -0.24212   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000  -0.25201   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000  -0.25201   0.10101
+  10        8PX         0.00000   0.00815   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00451   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00451  -0.07071
+  13        9PX         0.00000   0.35158   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.36747   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.36747   0.06847
+  16       10PX         0.00000   0.50788   0.00000   0.00000   0.00000
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+                           V         V         V         V         V
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+                           V         V         V         V         V
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+                           V         V         V         V         V
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+                          46        47        48        49        50
+                           V         V         V         V         V
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+                          51        52        53        54        55
+                       (A2U)--V      V         V         V         V
+     Eigenvalues --     3.43263   3.43263   3.45105   3.45105   3.45709
+   1 1   S  1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.00000   0.00000   0.00000  -0.00300
+   8        7PY         0.00000   0.00000  -0.00330   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000  -0.00330   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00753
+  11        8PY         0.00000   0.00000   0.00617   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00617   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00809
+  14        9PY         0.00000   0.00000   0.00790   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00790   0.00000
+  16       10PX         0.00000   0.00000   0.00000   0.00000  -0.00871
+  17       10PY         0.00000   0.00000  -0.00551   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000  -0.00551   0.00000
+  19       11PX         0.00000   0.00000   0.00000   0.00000   0.00111
+  20       11PY         0.00000   0.00000   0.00155   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00155   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.41773   0.00000
+  38       15F+1        0.00000  -0.53974   0.00000   0.00000   0.41759
+  39       15F-1        0.00000   0.00000   0.17054   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000  -0.53929   0.00000
+  41       15F-2       -0.68273   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000  -0.41808   0.00000   0.00000  -0.53910
+  43       15F-3        0.00000   0.00000  -0.66049   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000  -0.77053   0.00000
+  45       16F+1        0.00000   0.99485   0.00000   0.00000  -0.77051
+  46       16F-1        0.00000   0.00000  -0.31457   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.99475   0.00000
+  48       16F-2        1.25840   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.77061   0.00000   0.00000   0.99473
+  50       16F-3        0.00000   0.00000   1.21832   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          56        57        58        59
+                       (T1U)--V  (T1U)--V  (T1U)--V  (A1G)--V
+     Eigenvalues --     5.49611   5.49611   5.53911  16.65200
+   1 1   S  1S          0.00000   0.00000   0.00000   0.57924
+   2        2S          0.00000   0.00000   0.00000   3.93782
+   3        3S          0.00000   0.00000   0.00000   5.95526
+   4        4S          0.00000   0.00000   0.00000   4.49191
+   5        5S          0.00000   0.00000   0.00000  -3.10471
+   6        6S          0.00000   0.00000   0.00000   0.89081
+   7        7PX         0.00000   0.00000  -0.42047   0.00000
+   8        7PY        -0.41783   0.00000   0.00000   0.00000
+   9        7PZ         0.00000  -0.41783   0.00000   0.00000
+  10        8PX         0.00000   0.00000  -2.15653   0.00000
+  11        8PY        -2.15613   0.00000   0.00000   0.00000
+  12        8PZ         0.00000  -2.15613   0.00000   0.00000
+  13        9PX         0.00000   0.00000   2.81690   0.00000
+  14        9PY         2.81297   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   2.81297   0.00000   0.00000
+  16       10PX         0.00000   0.00000  -1.48882   0.00000
+  17       10PY        -1.48829   0.00000   0.00000   0.00000
+  18       10PZ         0.00000  -1.48829   0.00000   0.00000
+  19       11PX         0.00000   0.00000   0.45091   0.00000
+  20       11PY         0.45118   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.45118   0.00000   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00029
+  23       12D+1        0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000  -0.00049
+  26       12D-2        0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000  -0.00035
+  28       13D+1        0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00060
+  31       13D-2        0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00005
+  33       14D+1        0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000  -0.00008
+  36       14D-2        0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00124   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00151   0.00000
+  39       15F-1        0.00051   0.00000   0.00000   0.00000
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+  41       15F-2        0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000  -0.00195   0.00000
+  43       15F-3       -0.00196   0.00000   0.00000   0.00000
+  44       16F 0        0.00000  -0.00274   0.00000   0.00000
+  45       16F+1        0.00000   0.00000  -0.00333   0.00000
+  46       16F-1       -0.00112   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00354   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00430   0.00000
+  50       16F-3        0.00434   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000
+     Alpha Density Matrix:
+                           1         2         3         4         5
+   1 1   S  1S          1.08389
+   2        2S         -0.14853   0.24763
+   3        3S          0.18830  -0.33436   0.50709
+   4        4S          0.00957  -0.02288   0.09281   0.07111
+   5        5S          0.05606  -0.10784   0.29429   0.17567   0.44493
+   6        6S          0.02250  -0.04421   0.12433   0.07613   0.19227
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  19       11PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  22       12D 0       -0.00030   0.00057  -0.00152  -0.00088  -0.00224
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00052  -0.00099   0.00263   0.00153   0.00389
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00017  -0.00030   0.00051   0.00014   0.00041
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2       -0.00029   0.00052  -0.00088  -0.00025  -0.00071
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0       -0.00022   0.00039  -0.00062  -0.00014  -0.00042
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00038  -0.00068   0.00108   0.00024   0.00073
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000  -0.00001
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                           6         7         8         9        10
+   6        6S          0.08311
+   7        7PX         0.00000   1.01362
+   8        7PY         0.00000   0.00000   1.01716
+   9        7PZ         0.00000   0.00000   0.00000   1.01716
+  10        8PX         0.00000   0.11276   0.00000   0.00000   0.01385
+  11        8PY         0.00000   0.00000   0.11590   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.11590   0.00000
+  13        9PX         0.00000  -0.07070   0.00000   0.00000   0.00460
+  14        9PY         0.00000   0.00000  -0.07795   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000  -0.07795   0.00000
+  16       10PX         0.00000  -0.12348   0.00000   0.00000   0.00408
+  17       10PY         0.00000   0.00000  -0.13678   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000  -0.13678   0.00000
+  19       11PX         0.00000  -0.06713   0.00000   0.00000   0.00229
+  20       11PY         0.00000   0.00000  -0.05515   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000  -0.05515   0.00000
+  22       12D 0       -0.00097   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00168   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00017   0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2       -0.00030   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0       -0.00018   0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00031   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000  -0.00215   0.00000
+  38       15F+1        0.00000  -0.00130   0.00000   0.00000   0.00002
+  39       15F-1        0.00000   0.00000  -0.00088   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00278   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00168   0.00000   0.00000  -0.00002
+  43       15F-3        0.00000   0.00000   0.00340   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000  -0.00059   0.00000
+  45       16F+1        0.00000  -0.00010   0.00000   0.00000   0.00005
+  46       16F-1        0.00000   0.00000  -0.00024   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00076   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00013   0.00000   0.00000  -0.00007
+  50       16F-3        0.00000   0.00000   0.00093   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          11        12        13        14        15
+  11        8PY         0.01438
+  12        8PZ         0.00000   0.01438
+  13        9PX         0.00000   0.00000   0.12383
+  14        9PY         0.00346   0.00000   0.00000   0.13526
+  15        9PZ         0.00000   0.00346   0.00000   0.00000   0.13526
+  16       10PX         0.00000   0.00000   0.17855   0.00000   0.00000
+  17       10PY         0.00243   0.00000   0.00000   0.19922   0.00000
+  18       10PZ         0.00000   0.00243   0.00000   0.00000   0.19922
+  19       11PX         0.00000   0.00000   0.09773   0.00000   0.00000
+  20       11PY         0.00102   0.00000   0.00000   0.08079   0.00000
+  21       11PZ         0.00000   0.00102   0.00000   0.00000   0.08079
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00002   0.00000   0.00000   0.00294
+  38       15F+1        0.00000   0.00000   0.00164   0.00000   0.00000
+  39       15F-1        0.00001   0.00000   0.00000   0.00120   0.00000
+  40       15F+2        0.00000  -0.00003   0.00000   0.00000  -0.00380
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000  -0.00212   0.00000   0.00000
+  43       15F-3       -0.00003   0.00000   0.00000  -0.00465   0.00000
+  44       16F 0        0.00000   0.00005   0.00000   0.00000   0.00123
+  45       16F+1        0.00000   0.00000   0.00060   0.00000   0.00000
+  46       16F-1        0.00002   0.00000   0.00000   0.00050   0.00000
+  47       16F+2        0.00000  -0.00006   0.00000   0.00000  -0.00159
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000  -0.00077   0.00000   0.00000
+  50       16F-3       -0.00007   0.00000   0.00000  -0.00195   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+     Beta Density Matrix:
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+   1 1   S  1S          1.08389
+   2        2S         -0.14853   0.24763
+   3        3S          0.18830  -0.33436   0.50709
+   4        4S          0.00957  -0.02288   0.09281   0.07111
+   5        5S          0.05606  -0.10784   0.29429   0.17567   0.44493
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+   4        4S          0.00225  -0.02446  -0.13983   0.14223
+   5        5S          0.00749  -0.07132  -0.30056   0.31430   0.88986
+   6        6S          0.00155  -0.01578  -0.07238   0.09467   0.33231
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+                           6         7         8         9        10
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+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          26        27        28        29        30
+  26       12D-2        0.00000
+  27       13D 0        0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          31        32        33        34        35
+  31       13D-2        0.00000
+  32       14D 0        0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          36        37        38        39        40
+  36       14D-2        0.00000
+  37       15F 0        0.00000   0.00006
+  38       15F+1        0.00000   0.00000   0.00004
+  39       15F-1        0.00000   0.00000   0.00000   0.00001
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00011
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00002   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00001   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00003
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          41        42        43        44        45
+  41       15F-2        0.00000
+  42       15F+3        0.00000   0.00007
+  43       15F-3        0.00000   0.00000   0.00016
+  44       16F 0        0.00000   0.00000   0.00000   0.00001
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00001
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00002   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00004   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          46        47        48        49        50
+  46       16F-1        0.00000
+  47       16F+2        0.00000   0.00002
+  48       16F-2        0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00001
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00003
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          51        52        53        54        55
+  51       17G 0        0.00000
+  52       17G+1        0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          56        57        58        59
+  56       17G+3        0.00000
+  57       17G-3        0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000
+     Gross orbital populations:
+                         Total     Alpha     Beta      Spin
+   1 1   S  1S          1.99916   0.99958   0.99958   0.00000
+   2        2S          0.93170   0.46585   0.46585   0.00000
+   3        3S          1.00122   0.50061   0.50061   0.00000
+   4        4S          0.38917   0.19458   0.19458   0.00000
+   5        5S          1.17207   0.58604   0.58604   0.00000
+   6        6S          0.50660   0.25330   0.25330   0.00000
+   7        7PX         1.97453   0.98726   0.98726   0.00000
+   8        7PY         1.95603   0.98794   0.96810   0.01984
+   9        7PZ         1.95603   0.98794   0.96810   0.01984
+  10        8PX         0.05893   0.02946   0.02946   0.00000
+  11        8PY         0.05447   0.02846   0.02601   0.00245
+  12        8PZ         0.05447   0.02846   0.02601   0.00245
+  13        9PX         0.55801   0.27901   0.27901   0.00000
+  14        9PY         0.30303   0.29712   0.00590   0.29122
+  15        9PZ         0.30303   0.29712   0.00590   0.29122
+  16       10PX         0.97645   0.48823   0.48823   0.00000
+  17       10PY         0.52146   0.52149  -0.00003   0.52152
+  18       10PZ         0.52146   0.52149  -0.00003   0.52152
+  19       11PX         0.43190   0.21595   0.21595   0.00000
+  20       11PY         0.16472   0.16471   0.00001   0.16469
+  21       11PZ         0.16472   0.16471   0.00001   0.16469
+  22       12D 0        0.00002   0.00001   0.00001   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00006   0.00003   0.00003   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000
+  30       13D+2       -0.00001   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00001   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00008   0.00008   0.00000   0.00008
+  38       15F+1        0.00005   0.00003   0.00003   0.00000
+  39       15F-1        0.00001   0.00001   0.00000   0.00001
+  40       15F+2        0.00013   0.00013   0.00000   0.00013
+  41       15F-2        0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00009   0.00004   0.00004   0.00000
+  43       15F-3        0.00020   0.00020   0.00000   0.00020
+  44       16F 0        0.00003   0.00003   0.00000   0.00003
+  45       16F+1        0.00002   0.00001   0.00001   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00005   0.00005   0.00000   0.00005
+  48       16F-2        0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00003   0.00001   0.00001   0.00000
+  50       16F-3        0.00007   0.00007   0.00000   0.00007
+  51       17G 0        0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000
+          Condensed to atoms (all electrons):
+               1
+     1  S   16.000000
+          Atomic-Atomic Spin Densities.
+               1
+     1  S    2.000000
+ Mulliken charges and spin densities:
+               1          2
+     1  S    0.000000   2.000000
+ Sum of Mulliken charges =   0.00000   2.00000
+ Mulliken charges and spin densities with hydrogens summed into heavy atoms:
+               1          2
+     1  S    0.000000   2.000000
+ Electronic spatial extent (au):  <R**2>=             29.1492
+ Charge=              0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=            -14.9786   YY=            -12.1141   ZZ=            -12.1141
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=             -1.9097   YY=              0.9548   ZZ=              0.9548
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
+  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
+  YYZ=              0.0000  XYZ=              0.0000
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=            -22.6115 YYYY=            -15.0188 ZZZZ=            -15.0188 XXXY=              0.0000
+ XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
+ ZZZY=              0.0000 XXYY=             -6.2711 XXZZ=             -6.2711 YYZZ=             -5.0063
+ XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
+ N-N= 0.000000000000D+00 E-N=-9.468958898902D+02  KE= 3.975078441181D+02
+ Symmetry AG   KE= 2.847441313556D+02
+ Symmetry B1G  KE= 3.877350869452D-37
+ Symmetry B2G  KE= 3.877350869453D-37
+ Symmetry B3G  KE=-9.175970852671D-54
+ Symmetry AU   KE= 5.296664330257D-36
+ Symmetry B1U  KE= 3.700754602217D+01
+ Symmetry B2U  KE= 3.700754602217D+01
+ Symmetry B3U  KE= 3.874862071816D+01
+ Orbital energies and kinetic energies (alpha):
+                                 1                 2
+   1         (A1G)--O        -92.012439        121.182013
+   2         (A1G)--O         -9.012849         18.722544
+   3         (T1U)--O         -6.704647         17.629890
+   4         (T1U)--O         -6.704647         17.576184
+   5         (T1U)--O         -6.684859         17.576184
+   6         (A1G)--O         -0.984806          2.467508
+   7         O                -0.480533          1.744420
+   8         O                -0.480533          1.855177
+   9         O                -0.423140          1.855177
+  10         V                 0.284944          0.776339
+  11         V                 0.284944          0.776339
+  12         V                 0.307362          0.859195
+  13         V                 0.313071          1.096495
+  14         V                 0.369187          0.811609
+  15         V                 0.369187          0.811609
+  16         V                 0.398836          0.810305
+  17         V                 0.398836          0.810305
+  18         V                 0.406432          0.812650
+  19         V                 1.184542          1.442066
+  20         V                 1.184542          1.442066
+  21         V                 1.208985          1.441555
+  22         (A2U)--V          1.208985          1.441555
+  23         V                 1.222726          1.448314
+  24         V                 1.222726          1.448314
+  25         V                 1.226240          1.448575
+  26         V                 1.226240          2.304320
+  27         V                 1.227145          2.304320
+  28         V                 1.261542          2.306162
+  29         V                 1.261542          2.306162
+  30         V                 1.272558          2.305585
+  31         V                 1.413140          3.945259
+  32         V                 1.413140          3.945259
+  33         V                 1.455894          3.960718
+  34         V                 1.913026          6.605202
+  35         V                 3.189391          3.756500
+  36         V                 3.189391          3.756500
+  37         V                 3.215147          3.756500
+  38         V                 3.215147          3.756500
+  39         V                 3.232815          3.763487
+  40         V                 3.232815          3.763487
+  41         V                 3.243317          3.767088
+  42         V                 3.243317          3.767088
+  43         V                 3.246808          3.768137
+  44         V                 3.355703          5.675112
+  45         V                 3.355703          5.675112
+  46         V                 3.388358          5.670974
+  47         V                 3.388358          5.670974
+  48         V                 3.399457          5.669871
+  49         V                 3.401494          4.610461
+  50         V                 3.401494          4.610461
+  51         (A2U)--V          3.432631          4.610972
+  52         V                 3.432631          4.610972
+  53         V                 3.451046          4.611610
+  54         V                 3.451046          4.611610
+  55         V                 3.457095          4.611785
+  56         (T1U)--V          5.496111         11.113244
+  57         (T1U)--V          5.496111         11.113244
+  58         (T1U)--V          5.539106         11.071545
+  59         (A1G)--V         16.652004         28.811445
+ Total kinetic energy from orbitals= 4.012181983981D+02
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  S(33)              0.00000       0.00000       0.00000       0.00000
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom       -3.980750      1.990375      1.990375
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa    -3.9808  -163.207   -58.236   -54.440  1.0000  0.0000  0.0000
+     1 S(33)  Bbb     1.9904    81.604    29.118    27.220  0.0000  0.0000  1.0000
+              Bcc     1.9904    81.604    29.118    27.220  0.0000  1.0000  0.0000
+ 
+
+ ---------------------------------------------------------------------------------
+
+ No NMR shielding tensors so no spin-rotation constants.
+ Leave Link  601 at Fri Mar 29 18:17:22 2019, MaxMem=    33554432 cpu:         0.3
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
+ 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\S1(3)\LOOS\29-Mar-2019\
+ 0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\
+ 0,3\S\\Version=ES64L-G09RevD.01\HF=-397.5066307\MP2=-397.6993246\MP3=-
+ 397.7173402\PUHF=-397.5066307\PMP2-0=-397.6993246\MP4SDQ=-397.7181246\
+ CCSD=-397.7176478\CCSD(T)=-397.7246049\RMSD=7.554e-09\PG=OH [O(S1)]\\@
+
+
+ When I told the people of Northern Ireland that I was
+ an atheist, a woman in the audience stood up and said,
+ "Yes, but is it the God of the Catholics or the God
+ of the Protestants in whom you don't believe?"
+                               -- Quentin Crisp
+ Job cpu time:       0 days  0 hours  5 minutes 52.7 seconds.
+ File lengths (MBytes):  RWF=     77 Int=      0 D2E=      0 Chk=      2 Scr=      1
+ Normal termination of Gaussian 09 at Fri Mar 29 18:17:22 2019.
diff --git a/G09/Small_core/Atoms/v5z/Si.g09_zmat b/G09/Small_core/Atoms/v5z/Si.g09_zmat
new file mode 100644
index 0000000..b3efce4
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/Si.g09_zmat
@@ -0,0 +1,2 @@
+0,3
+Si
diff --git a/G09/Small_core/Atoms/v5z/Si.inp b/G09/Small_core/Atoms/v5z/Si.inp
new file mode 100644
index 0000000..5fa9ac8
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/Si.inp
@@ -0,0 +1,10 @@
+%mem=100GB
+%nproc=24
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+
+G2
+
+0,3
+Si
+
+
diff --git a/G09/Small_core/Atoms/v5z/Si.out b/G09/Small_core/Atoms/v5z/Si.out
new file mode 100644
index 0000000..6a10500
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/Si.out
@@ -0,0 +1,2787 @@
+ Entering Gaussian System, Link 0=g09
+ Input=Si.inp
+ Output=Si.out
+ Initial command:
+ /share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42184/Gau-45804.inp" -scrdir="/mnt/beegfs/tmpdir/42184/"
+ Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID=     45805.
+  
+ Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
+            Gaussian, Inc.  All Rights Reserved.
+  
+ This is part of the Gaussian(R) 09 program.  It is based on
+ the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
+ the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
+ the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
+ the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
+ the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
+ the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
+ the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
+ University), and the Gaussian 82(TM) system (copyright 1983,
+ Carnegie Mellon University). Gaussian is a federally registered
+ trademark of Gaussian, Inc.
+  
+ This software contains proprietary and confidential information,
+ including trade secrets, belonging to Gaussian, Inc.
+  
+ This software is provided under written license and may be
+ used, copied, transmitted, or stored only in accord with that
+ written license.
+  
+ The following legend is applicable only to US Government
+ contracts under FAR:
+  
+                    RESTRICTED RIGHTS LEGEND
+  
+ Use, reproduction and disclosure by the US Government is
+ subject to restrictions as set forth in subparagraphs (a)
+ and (c) of the Commercial Computer Software - Restricted
+ Rights clause in FAR 52.227-19.
+  
+ Gaussian, Inc.
+ 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
+  
+  
+ ---------------------------------------------------------------
+ Warning -- This program may not be used in any manner that
+ competes with the business of Gaussian, Inc. or will provide
+ assistance to any competitor of Gaussian, Inc.  The licensee
+ of this program is prohibited from giving any competitor of
+ Gaussian, Inc. access to this program.  By using this program,
+ the user acknowledges that Gaussian, Inc. is engaged in the
+ business of creating and licensing software in the field of
+ computational chemistry and represents and warrants to the
+ licensee that it is not a competitor of Gaussian, Inc. and that
+ it will not use this program in any manner prohibited above.
+ ---------------------------------------------------------------
+  
+
+ Cite this work as:
+ Gaussian 09, Revision D.01,
+ M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
+ M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
+ G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
+ A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
+ M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
+ Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
+ J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
+ K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
+ K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
+ M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
+ V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
+ O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
+ R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
+ P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
+ O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
+ and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
+ 
+ ******************************************
+ Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
+                29-Mar-2019 
+ ******************************************
+ -------------------------------------------------------------
+ #p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
+ -------------------------------------------------------------
+ 1/38=1/1;
+ 2/12=2,17=6,18=5,40=1/2;
+ 3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
+ 4//1;
+ 5/5=2,38=5/2;
+ 8/5=-1,6=4,9=120000,10=3/1,4;
+ 9/5=7,14=2/13;
+ 6/7=3/1;
+ 99/5=1,9=1/99;
+ Leave Link    1 at Fri Mar 29 18:17:22 2019, MaxMem=           0 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
+ --
+ G2
+ --
+ Symbolic Z-matrix:
+ Charge =  0 Multiplicity = 3
+ Si
+ 
+ NAtoms=      1 NQM=        1 NQMF=       0 NMMI=      0 NMMIF=      0
+                NMic=       0 NMicF=      0.
+                    Isotopes and Nuclear Properties:
+ (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
+  in nuclear magnetons)
+
+  Atom         1
+ IAtWgt=          28
+ AtmWgt=  27.9769284
+ NucSpn=           0
+ AtZEff=   0.0000000
+ NQMom=    0.0000000
+ NMagM=    0.0000000
+ AtZNuc=  14.0000000
+ Leave Link  101 at Fri Mar 29 18:17:23 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
+                          Input orientation:                          
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1         14           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Stoichiometry    Si(3)
+ Framework group  OH[O(Si)]
+ Deg. of freedom     0
+ Full point group                 OH      NOp  48
+ Largest Abelian subgroup         D2H     NOp   8
+ Largest concise Abelian subgroup C1      NOp   1
+                         Standard orientation:                         
+ ---------------------------------------------------------------------
+ Center     Atomic      Atomic             Coordinates (Angstroms)
+ Number     Number       Type             X           Y           Z
+ ---------------------------------------------------------------------
+      1         14           0        0.000000    0.000000    0.000000
+ ---------------------------------------------------------------------
+ Leave Link  202 at Fri Mar 29 18:17:23 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
+ Standard basis: CC-pVQZ (5D, 7F)
+ Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
+ Ernie:  15 primitive shells out of 67 were deleted.
+ AO basis set (Overlap normalization):
+ Atom Si1      Shell     1 S  11     bf    1 -     1          0.000000000000          0.000000000000          0.000000000000
+      0.5130000000D+06  0.2607781083D-04
+      0.7682000000D+05  0.2028157922D-03
+      0.1747000000D+05  0.1066649530D-02
+      0.4935000000D+04  0.4503842253D-02
+      0.1602000000D+04  0.1622782614D-01
+      0.5741000000D+03  0.5086354442D-01
+      0.2215000000D+03  0.1350620363D+00
+      0.9054000000D+02  0.2810096407D+00
+      0.3874000000D+02  0.3846002751D+00
+      0.1695000000D+02  0.2447731501D+00
+      0.6452000000D+01  0.3581541130D-01
+ Atom Si1      Shell     2 S   8     bf    2 -     2          0.000000000000          0.000000000000          0.000000000000
+      0.1602000000D+04 -0.9818514227D-04
+      0.5741000000D+03 -0.8033937896D-03
+      0.2215000000D+03 -0.6276246020D-02
+      0.9054000000D+02 -0.3168321153D-01
+      0.3874000000D+02 -0.1184442739D+00
+      0.1695000000D+02 -0.1631947300D+00
+      0.6452000000D+01  0.3276933289D+00
+      0.2874000000D+01  0.8386096255D+00
+ Atom Si1      Shell     3 S   7     bf    3 -     3          0.000000000000          0.000000000000          0.000000000000
+      0.5741000000D+03 -0.4194107713D-04
+      0.9054000000D+02 -0.4594478384D-03
+      0.3874000000D+02  0.1309605478D-02
+      0.1695000000D+02  0.2647771767D-02
+      0.6452000000D+01 -0.1120602294D-01
+      0.2874000000D+01 -0.2477791054D+00
+      0.1250000000D+01 -0.7681163209D+00
+ Atom Si1      Shell     4 S   1     bf    4 -     4          0.000000000000          0.000000000000          0.000000000000
+      0.3599000000D+00  0.1000000000D+01
+ Atom Si1      Shell     5 S   1     bf    5 -     5          0.000000000000          0.000000000000          0.000000000000
+      0.1699000000D+00  0.1000000000D+01
+ Atom Si1      Shell     6 S   1     bf    6 -     6          0.000000000000          0.000000000000          0.000000000000
+      0.7066000000D-01  0.1000000000D+01
+ Atom Si1      Shell     7 P   7     bf    7 -     9          0.000000000000          0.000000000000          0.000000000000
+      0.1122000000D+04  0.4310266760D-03
+      0.2660000000D+03  0.3578968253D-02
+      0.8592000000D+02  0.1938729574D-01
+      0.3233000000D+02  0.7083458531D-01
+      0.1337000000D+02  0.2021530634D+00
+      0.5800000000D+01  0.3509189081D+00
+      0.2559000000D+01  0.5103514540D+00
+ Atom Si1      Shell     8 P   7     bf   10 -    12          0.000000000000          0.000000000000          0.000000000000
+      0.1122000000D+04 -0.7629940014D-04
+      0.8592000000D+02 -0.5735085171D-02
+      0.3233000000D+02 -0.1882148056D-01
+      0.1337000000D+02 -0.1709703682D+00
+      0.5800000000D+01 -0.2560529823D+00
+      0.2559000000D+01 -0.1095575212D+01
+      0.1124000000D+01  0.1337170357D+01
+ Atom Si1      Shell     9 P   1     bf   13 -    15          0.000000000000          0.000000000000          0.000000000000
+      0.3988000000D+00  0.1000000000D+01
+ Atom Si1      Shell    10 P   1     bf   16 -    18          0.000000000000          0.000000000000          0.000000000000
+      0.1533000000D+00  0.1000000000D+01
+ Atom Si1      Shell    11 P   1     bf   19 -    21          0.000000000000          0.000000000000          0.000000000000
+      0.5728000000D-01  0.1000000000D+01
+ Atom Si1      Shell    12 D   1     bf   22 -    26          0.000000000000          0.000000000000          0.000000000000
+      0.1200000000D+00  0.1000000000D+01
+ Atom Si1      Shell    13 D   1     bf   27 -    31          0.000000000000          0.000000000000          0.000000000000
+      0.3020000000D+00  0.1000000000D+01
+ Atom Si1      Shell    14 D   1     bf   32 -    36          0.000000000000          0.000000000000          0.000000000000
+      0.7600000000D+00  0.1000000000D+01
+ Atom Si1      Shell    15 F   1     bf   37 -    43          0.000000000000          0.000000000000          0.000000000000
+      0.2120000000D+00  0.1000000000D+01
+ Atom Si1      Shell    16 F   1     bf   44 -    50          0.000000000000          0.000000000000          0.000000000000
+      0.5410000000D+00  0.1000000000D+01
+ Atom Si1      Shell    17 G   1     bf   51 -    59          0.000000000000          0.000000000000          0.000000000000
+      0.4610000000D+00  0.1000000000D+01
+ There are    21 symmetry adapted cartesian basis functions of AG  symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B1G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B2G symmetry.
+ There are     6 symmetry adapted cartesian basis functions of B3G symmetry.
+ There are     2 symmetry adapted cartesian basis functions of AU  symmetry.
+ There are    11 symmetry adapted cartesian basis functions of B1U symmetry.
+ There are    11 symmetry adapted cartesian basis functions of B2U symmetry.
+ There are    11 symmetry adapted cartesian basis functions of B3U symmetry.
+ There are    15 symmetry adapted basis functions of AG  symmetry.
+ There are     5 symmetry adapted basis functions of B1G symmetry.
+ There are     5 symmetry adapted basis functions of B2G symmetry.
+ There are     5 symmetry adapted basis functions of B3G symmetry.
+ There are     2 symmetry adapted basis functions of AU  symmetry.
+ There are     9 symmetry adapted basis functions of B1U symmetry.
+ There are     9 symmetry adapted basis functions of B2U symmetry.
+ There are     9 symmetry adapted basis functions of B3U symmetry.
+    59 basis functions,   133 primitive gaussians,    74 cartesian basis functions
+     8 alpha electrons        6 beta electrons
+       nuclear repulsion energy         0.0000000000 Hartrees.
+ IExCor=    0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX=  1.000000
+ ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
+ IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
+ NAtoms=    1 NActive=    1 NUniq=    1 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
+ Integral buffers will be    131072 words long.
+ Raffenetti 2 integral format.
+ Two-electron integral symmetry is turned on.
+ Leave Link  301 at Fri Mar 29 18:17:24 2019, MaxMem=    33554432 cpu:         0.1
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
+ NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
+         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
+ One-electron integrals computed using PRISM.
+ NBasis=    59 RedAO= T EigKep=  2.70D-02  NBF=    15     5     5     5     2     9     9     9
+ NBsUse=    59 1.00D-06 EigRej= -1.00D+00 NBFU=    15     5     5     5     2     9     9     9
+ Leave Link  302 at Fri Mar 29 18:17:24 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
+ DipDrv:  MaxL=1.
+ Leave Link  303 at Fri Mar 29 18:17:24 2019, MaxMem=    33554432 cpu:         0.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
+ ExpMin= 5.73D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+03 IAcc=2 IRadAn=         4 AccDes= 0.00D+00
+ Harris functional with IExCor=  205 and IRadAn=       4 diagonalized for initial guess.
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         4 IDoV= 1 UseB2=F ITyADJ=14
+ ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
+         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ Harris En= -288.454835018745    
+ JPrj=0 DoOrth=F DoCkMO=F.
+ Initial guess orbital symmetries:
+       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
+       Virtual   (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G)
+                 (T2G) (T2G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A)
+                 (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U)
+                 (A1G) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (EG) (EG)
+                 (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (?A) (?A)
+                 (?A) (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G)
+ Leave Link  401 at Fri Mar 29 18:17:25 2019, MaxMem=    33554432 cpu:         0.2
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
+ Restricted open shell SCF:
+ Using DIIS extrapolation, IDIIS=  1040.
+ Integral symmetry usage will be decided dynamically.
+ Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=6165369.
+ IVT=       36771 IEndB=       36771 NGot=    33554432 MDV=    33102763
+ LenX=    33102763 LenY=    33096846
+ Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
+ Requested convergence on MAX density matrix=1.00D-06.
+ Requested convergence on             energy=1.00D-06.
+ No special actions if energy rises.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1770 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+
+ Cycle   1  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-04
+ Density has only Abelian symmetry.
+ E= -288.836797223261    
+ DIIS: error= 9.08D-02 at cycle   1 NSaved=   1.
+ NSaved= 1 IEnMin= 1 EnMin= -288.836797223261     IErMin= 1 ErrMin= 9.08D-02
+ ErrMax= 9.08D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 1.01D-01
+ IDIUse=3 WtCom= 9.22D-02 WtEn= 9.08D-01
+ Coeff-Com:  0.100D+01
+ Coeff-En:   0.100D+01
+ Coeff:      0.100D+01
+ Gap=     0.079 Goal=   None    Shift=    0.000
+ GapD=    0.079 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
+ Damping current iteration by 2.50D-01
+ RMSDP=2.31D-03 MaxDP=7.11D-02              OVMax= 5.18D-02
+
+ Cycle   2  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -288.841034963077     Delta-E=       -0.004237739816 Rises=F Damp=T
+ DIIS: error= 6.72D-02 at cycle   2 NSaved=   2.
+ NSaved= 2 IEnMin= 2 EnMin= -288.841034963077     IErMin= 2 ErrMin= 6.72D-02
+ ErrMax= 6.72D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-02 BMatP= 1.01D-01
+ IDIUse=3 WtCom= 3.28D-01 WtEn= 6.72D-01
+ Coeff-Com: -0.270D+01 0.370D+01
+ Coeff-En:   0.000D+00 0.100D+01
+ Coeff:     -0.887D+00 0.189D+01
+ Gap=     0.067 Goal=   None    Shift=    0.000
+ RMSDP=1.25D-03 MaxDP=2.57D-02 DE=-4.24D-03 OVMax= 5.92D-02
+
+ Cycle   3  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -288.852295572655     Delta-E=       -0.011260609578 Rises=F Damp=F
+ DIIS: error= 6.81D-03 at cycle   3 NSaved=   3.
+ NSaved= 3 IEnMin= 3 EnMin= -288.852295572655     IErMin= 3 ErrMin= 6.81D-03
+ ErrMax= 6.81D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-04 BMatP= 5.50D-02
+ IDIUse=3 WtCom= 9.32D-01 WtEn= 6.81D-02
+ Coeff-Com: -0.871D+00 0.118D+01 0.687D+00
+ Coeff-En:   0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.812D+00 0.110D+01 0.708D+00
+ Gap=     0.069 Goal=   None    Shift=    0.000
+ RMSDP=9.15D-04 MaxDP=3.55D-02 DE=-1.13D-02 OVMax= 2.44D-02
+
+ Cycle   4  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -288.853605235368     Delta-E=       -0.001309662712 Rises=F Damp=F
+ DIIS: error= 3.21D-03 at cycle   4 NSaved=   4.
+ NSaved= 4 IEnMin= 4 EnMin= -288.853605235368     IErMin= 4 ErrMin= 3.21D-03
+ ErrMax= 3.21D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 6.76D-04
+ IDIUse=3 WtCom= 9.68D-01 WtEn= 3.21D-02
+ Coeff-Com: -0.383D+00 0.508D+00-0.361D+00 0.124D+01
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:     -0.371D+00 0.491D+00-0.349D+00 0.123D+01
+ Gap=     0.070 Goal=   None    Shift=    0.000
+ RMSDP=5.31D-04 MaxDP=2.06D-02 DE=-1.31D-03 OVMax= 1.48D-02
+
+ Cycle   5  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -288.854001736576     Delta-E=       -0.000396501209 Rises=F Damp=F
+ DIIS: error= 1.40D-03 at cycle   5 NSaved=   5.
+ NSaved= 5 IEnMin= 5 EnMin= -288.854001736576     IErMin= 5 ErrMin= 1.40D-03
+ ErrMax= 1.40D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 1.67D-04
+ IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02
+ Coeff-Com:  0.817D-02-0.750D-02 0.335D-01-0.937D+00 0.190D+01
+ Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
+ Coeff:      0.806D-02-0.739D-02 0.331D-01-0.923D+00 0.189D+01
+ Gap=     0.071 Goal=   None    Shift=    0.000
+ RMSDP=4.54D-04 MaxDP=1.77D-02 DE=-3.97D-04 OVMax= 1.28D-02
+
+ Cycle   6  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -288.854106994405     Delta-E=       -0.000105257828 Rises=F Damp=F
+ DIIS: error= 4.45D-05 at cycle   6 NSaved=   6.
+ NSaved= 6 IEnMin= 6 EnMin= -288.854106994405     IErMin= 6 ErrMin= 4.45D-05
+ ErrMax= 4.45D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-08 BMatP= 3.43D-05
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.878D-02-0.121D-01 0.761D-02 0.131D+00-0.321D+00 0.119D+01
+ Coeff:      0.878D-02-0.121D-01 0.761D-02 0.131D+00-0.321D+00 0.119D+01
+ Gap=     0.071 Goal=   None    Shift=    0.000
+ RMSDP=7.56D-06 MaxDP=2.44D-04 DE=-1.05D-04 OVMax= 1.41D-04
+
+ Cycle   7  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -288.854107013296     Delta-E=       -0.000000018891 Rises=F Damp=F
+ DIIS: error= 3.25D-05 at cycle   7 NSaved=   7.
+ NSaved= 7 IEnMin= 7 EnMin= -288.854107013296     IErMin= 7 ErrMin= 3.25D-05
+ ErrMax= 3.25D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 3.22D-08
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.115D-02-0.153D-02 0.959D-03-0.361D-02 0.224D-01-0.910D-01
+ Coeff-Com:  0.107D+01
+ Coeff:      0.115D-02-0.153D-02 0.959D-03-0.361D-02 0.224D-01-0.910D-01
+ Coeff:      0.107D+01
+ Gap=     0.071 Goal=   None    Shift=    0.000
+ RMSDP=8.56D-06 MaxDP=3.42D-04 DE=-1.89D-08 OVMax= 2.39D-04
+
+ Cycle   8  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -288.854107062584     Delta-E=       -0.000000049288 Rises=F Damp=F
+ DIIS: error= 4.30D-06 at cycle   8 NSaved=   8.
+ NSaved= 8 IEnMin= 8 EnMin= -288.854107062584     IErMin= 8 ErrMin= 4.30D-06
+ ErrMax= 4.30D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 1.69D-08
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.620D-04 0.827D-04 0.435D-04-0.441D-03 0.125D-02-0.418D-02
+ Coeff-Com: -0.131D+00 0.113D+01
+ Coeff:     -0.620D-04 0.827D-04 0.435D-04-0.441D-03 0.125D-02-0.418D-02
+ Coeff:     -0.131D+00 0.113D+01
+ Gap=     0.071 Goal=   None    Shift=    0.000
+ RMSDP=1.36D-06 MaxDP=5.46D-05 DE=-4.93D-08 OVMax= 3.77D-05
+
+ Cycle   9  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -288.854107063427     Delta-E=       -0.000000000843 Rises=F Damp=F
+ DIIS: error= 2.36D-07 at cycle   9 NSaved=   9.
+ NSaved= 9 IEnMin= 9 EnMin= -288.854107063427     IErMin= 9 ErrMin= 2.36D-07
+ ErrMax= 2.36D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-13 BMatP= 2.86D-10
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.103D-04-0.140D-04-0.902D-05 0.171D-03-0.558D-03 0.183D-02
+ Coeff-Com:  0.200D-01-0.167D+00 0.115D+01
+ Coeff:      0.103D-04-0.140D-04-0.902D-05 0.171D-03-0.558D-03 0.183D-02
+ Coeff:      0.200D-01-0.167D+00 0.115D+01
+ Gap=     0.071 Goal=   None    Shift=    0.000
+ RMSDP=8.54D-08 MaxDP=3.40D-06 DE=-8.43D-10 OVMax= 2.38D-06
+
+ Cycle  10  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -288.854107063430     Delta-E=       -0.000000000003 Rises=F Damp=F
+ DIIS: error= 4.00D-08 at cycle  10 NSaved=  10.
+ NSaved=10 IEnMin=10 EnMin= -288.854107063430     IErMin=10 ErrMin= 4.00D-08
+ ErrMax= 4.00D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-14 BMatP= 9.26D-13
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com:  0.591D-06-0.782D-06 0.147D-05-0.798D-05 0.402D-04-0.126D-03
+ Coeff-Com: -0.542D-03 0.924D-03-0.810D-01 0.108D+01
+ Coeff:      0.591D-06-0.782D-06 0.147D-05-0.798D-05 0.402D-04-0.126D-03
+ Coeff:     -0.542D-03 0.924D-03-0.810D-01 0.108D+01
+ Gap=     0.071 Goal=   None    Shift=    0.000
+ RMSDP=1.15D-08 MaxDP=4.61D-07 DE=-2.90D-12 OVMax= 3.19D-07
+
+ Cycle  11  Pass 1  IDiag  1:
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ E= -288.854107063430     Delta-E=        0.000000000001 Rises=F Damp=F
+ DIIS: error= 2.10D-09 at cycle  11 NSaved=  11.
+ NSaved=11 IEnMin=10 EnMin= -288.854107063430     IErMin=11 ErrMin= 2.10D-09
+ ErrMax= 2.10D-09  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-17 BMatP= 2.53D-14
+ IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
+ Coeff-Com: -0.438D-08 0.114D-08-0.322D-06 0.328D-05-0.139D-04 0.466D-04
+ Coeff-Com:  0.179D-03-0.715D-03 0.241D-01-0.328D+00 0.130D+01
+ Coeff:     -0.438D-08 0.114D-08-0.322D-06 0.328D-05-0.139D-04 0.466D-04
+ Coeff:      0.179D-03-0.715D-03 0.241D-01-0.328D+00 0.130D+01
+ Gap=     0.071 Goal=   None    Shift=    0.000
+ RMSDP=6.32D-10 MaxDP=2.52D-08 DE= 5.68D-13 OVMax= 1.77D-08
+
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ SCF Done:  E(ROHF) =  -288.854107063     A.U. after   11 cycles
+            NFock= 11  Conv=0.63D-09     -V/T= 2.0000
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
+ <L.S>= 0.000000000000E+00
+ KE= 2.888537695243D+02 PE=-6.894155080667D+02 EE= 1.117076314790D+02
+ Annihilation of the first spin contaminant:
+ S**2 before annihilation     2.0000,   after     2.0000
+ Leave Link  502 at Fri Mar 29 18:17:26 2019, MaxMem=    33554432 cpu:         1.4
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
+ Windowed orbitals will be sorted by symmetry type.
+ Density matrix breaks symmetry, PCut= 1.00D-07
+ Density has only Abelian symmetry.
+ GenMOA:  NOpAll= 48 NOp2=8 NOpUse=  8 JSym2X=1
+ FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
+ IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
+ ExpMin= 5.73D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+03 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
+ HarFok:  IExCor=  205 AccDes= 0.00D+00 IRadAn=         5 IDoV=-2 UseB2=F ITyADJ=14
+ ICtDFT= 12500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
+ Largest valence mixing into a core orbital is  1.01D-05
+ Largest core mixing into a valence orbital is  3.29D-06
+ Largest valence mixing into a core orbital is  1.04D-05
+ Largest core mixing into a valence orbital is  3.60D-06
+ Range of M.O.s used for correlation:     2    59
+ NBasis=    59 NAE=     8 NBE=     6 NFC=     1 NFV=     0
+ NROrb=     58 NOA=     7 NOB=     5 NVA=    51 NVB=    53
+ Singles contribution to E2=   -0.2500172117D-02
+ Leave Link  801 at Fri Mar 29 18:17:28 2019, MaxMem=    33554432 cpu:         1.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
+ Open-shell transformation, MDV=    33554432 ITran=4 ISComp=2.
+ Semi-Direct transformation.
+ ModeAB=           2 MOrb=             7 LenV=      33190037
+ LASXX=        78917 LTotXX=       78917 LenRXX=       78917
+ LTotAB=       85619 MaxLAS=     1126650 LenRXY=     1126650
+ NonZer=     1230180 LenScr=     2359296 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      3564863
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=1 Pass  1:  I=   1 to   7.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ ModeAB=           2 MOrb=             5 LenV=      33190037
+ LASXX=        58002 LTotXX=       58002 LenRXX=      804750
+ LTotAB=       48218 MaxLAS=      804750 LenRXY=       48218
+ NonZer=      878700 LenScr=     1966080 LnRSAI=           0
+ LnScr1=           0 LExtra=           0 Total=      2819048
+ MaxDsk=          -1 SrtSym=           F ITran=            4
+ DoSDTr:  NPSUse=  1
+ JobTyp=2 Pass  1:  I=   1 to   5.
+ (rs|ai) integrals will be sorted in core.
+ Complete sort for first half transformation.
+ First half transformation complete.
+ Complete sort for second half transformation.
+ Second half transformation complete.
+ Spin components of T(2) and E(2):
+     alpha-alpha T2 =       0.7421355329D-02 E2=     -0.1666726683D-01
+     alpha-beta  T2 =       0.3450885531D-01 E2=     -0.8129420495D-01
+     beta-beta   T2 =       0.5645354447D-03 E2=     -0.5987683452D-02
+ ANorm=    0.1022277376D+01
+ E2 =    -0.1064493274D+00 EUMP2 =    -0.28896055639079D+03
+ (S**2,0)=  0.20000D+01           (S**2,1)=  0.20000D+01
+ E(PUHF)=      -0.28885410706D+03        E(PMP2)=      -0.28896055639D+03
+ Leave Link  804 at Fri Mar 29 18:17:32 2019, MaxMem=    33554432 cpu:         4.0
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
+ CIDS:  MDV=    33554432.
+ Frozen-core window:  NFC=   1 NFV=   0.
+ IFCWin=0 IBDFC=1 NFBD=     0     0 NFCmp=     0     0 NFFFC=     0     0
+ Using original routines for 1st iteration, S=T.
+ Using DD4UQ or CC4UQ for 2nd and later iterations.
+ Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=6087891.
+ FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0
+         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
+         wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0
+         NMat0=    1 NMatS0=   1770 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
+ Petite list used in FoFCou.
+ CCSD(T)
+ =======
+ Iterations=  50 Convergence= 0.100D-06
+ Iteration Nr.   1
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       102
+ NAB=    35 NAA=    21 NBB=    10.
+ DD1Dir will call FoFMem   1 times, MxPair=       102
+ NAB=    35 NAA=    21 NBB=    10.
+ MP4(R+Q)=  0.16139929D-01
+ Maximum subspace dimension=  5
+ Norm of the A-vectors is  2.1787200D-02 conv= 1.00D-05.
+ RLE energy=       -0.1039124473
+ E3=       -0.13596126D-01        EROMP3=      -0.28897415252D+03
+ E4(SDQ)=  -0.23650317D-02        ROMP4(SDQ)=  -0.28897651755D+03
+ VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
+ DE(Corr)= -0.10384837     E(Corr)=     -288.95795543    
+ NORM(A)=   0.10204865D+01
+ Iteration Nr.   2
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       102
+ NAB=    35 NAA=    21 NBB=    10.
+ Norm of the A-vectors is  1.4089810D-01 conv= 1.00D-05.
+ RLE energy=       -0.1060654334
+ DE(Corr)= -0.11698416     E(CORR)=     -288.97109122     Delta=-1.31D-02
+ NORM(A)=   0.10219725D+01
+ Iteration Nr.   3
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       102
+ NAB=    35 NAA=    21 NBB=    10.
+ Norm of the A-vectors is  1.2441556D-01 conv= 1.00D-05.
+ RLE energy=       -0.1193144142
+ DE(Corr)= -0.11759806     E(CORR)=     -288.97170512     Delta=-6.14D-04
+ NORM(A)=   0.10334122D+01
+ Iteration Nr.   4
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       102
+ NAB=    35 NAA=    21 NBB=    10.
+ Norm of the A-vectors is  2.7150080D-02 conv= 1.00D-05.
+ RLE energy=       -0.1216793410
+ DE(Corr)= -0.12141230     E(CORR)=     -288.97551936     Delta=-3.81D-03
+ NORM(A)=   0.10365089D+01
+ Iteration Nr.   5
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       102
+ NAB=    35 NAA=    21 NBB=    10.
+ Norm of the A-vectors is  7.0526008D-03 conv= 1.00D-05.
+ RLE energy=       -0.1231560876
+ DE(Corr)= -0.12228462     E(CORR)=     -288.97639168     Delta=-8.72D-04
+ NORM(A)=   0.10382755D+01
+ Iteration Nr.   6
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       102
+ NAB=    35 NAA=    21 NBB=    10.
+ Norm of the A-vectors is  4.5927867D-03 conv= 1.00D-05.
+ RLE energy=       -0.1225397875
+ DE(Corr)= -0.12272636     E(CORR)=     -288.97683342     Delta=-4.42D-04
+ NORM(A)=   0.10375684D+01
+ Iteration Nr.   7
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       102
+ NAB=    35 NAA=    21 NBB=    10.
+ Norm of the A-vectors is  2.4987580D-04 conv= 1.00D-05.
+ RLE energy=       -0.1225586184
+ DE(Corr)= -0.12255078     E(CORR)=     -288.97665784     Delta= 1.76D-04
+ NORM(A)=   0.10375921D+01
+ Iteration Nr.   8
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       102
+ NAB=    35 NAA=    21 NBB=    10.
+ Norm of the A-vectors is  8.0119247D-05 conv= 1.00D-05.
+ RLE energy=       -0.1225554522
+ DE(Corr)= -0.12255610     E(CORR)=     -288.97666316     Delta=-5.32D-06
+ NORM(A)=   0.10375893D+01
+ Iteration Nr.   9
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       102
+ NAB=    35 NAA=    21 NBB=    10.
+ Norm of the A-vectors is  1.6454076D-05 conv= 1.00D-05.
+ RLE energy=       -0.1225554330
+ DE(Corr)= -0.12255549     E(CORR)=     -288.97666256     Delta= 6.08D-07
+ NORM(A)=   0.10375889D+01
+ Iteration Nr.  10
+ **********************
+ DD1Dir will call FoFMem   1 times, MxPair=       102
+ NAB=    35 NAA=    21 NBB=    10.
+ Norm of the A-vectors is  4.3282519D-06 conv= 1.00D-05.
+ RLE energy=       -0.1225553842
+ DE(Corr)= -0.12255540     E(CORR)=     -288.97666246     Delta= 9.29D-08
+ NORM(A)=   0.10375889D+01
+ CI/CC converged in   10 iterations to DelEn= 9.29D-08 Conv= 1.00D-07 ErrA1= 4.33D-06 Conv= 1.00D-05
+ Largest amplitude= 8.77D-02
+ Time for triples=      231.62 seconds.
+ T4(CCSD)= -0.39789947D-02
+ T5(CCSD)=  0.17516295D-04
+ CCSD(T)= -0.28898062394D+03
+ Discarding MO integrals.
+ Leave Link  913 at Fri Mar 29 19:12:06 2019, MaxMem=    33554432 cpu:       239.3
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
+ Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
+
+ **********************************************************************
+
+            Population analysis using the SCF density.
+
+ **********************************************************************
+
+ Orbital symmetries:
+       Occupied  (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (?B) (?B)
+       Virtual   (?B) (?A) (?B) (?B) (?B) (?A) (?C) (?C) (?C) (?A)
+                 (?B) (?B) (?B) (?B) (A2U) (?B) (?B) (?A) (?C)
+                 (?C) (?A) (?C) (?B) (?B) (?B) (?A) (?A) (?C) (?C)
+                 (?A) (?C) (?A) (?C) (?C) (?C) (?C) (?A) (?C) (?A)
+                 (?C) (?B) (?B) (?B) (?B) (A2U) (?B) (?B) (T1U)
+                 (T1U) (T1U) (A1G)
+ Unable to determine electronic state:  an orbital has unidentified symmetry.
+ Alpha  occ. eigenvalues --  -68.81674  -6.16181  -4.26834  -4.26834  -4.25959
+ Alpha  occ. eigenvalues --   -0.61828  -0.29716  -0.29716
+ Alpha virt. eigenvalues --   -0.01308   0.18881   0.20512   0.20512   0.22480
+ Alpha virt. eigenvalues --    0.25019   0.25019   0.26225   0.26225   0.26655
+ Alpha virt. eigenvalues --    0.77201   0.77344   0.77344   0.77768   0.77768
+ Alpha virt. eigenvalues --    0.78453   0.78453   0.82896   0.82896   0.82899
+ Alpha virt. eigenvalues --    0.82899   0.82916   0.99949   0.99949   1.00501
+ Alpha virt. eigenvalues --    1.12319   2.19587   2.19889   2.19889   2.20587
+ Alpha virt. eigenvalues --    2.20587   2.20643   2.21048   2.21048   2.21539
+ Alpha virt. eigenvalues --    2.21539   2.22521   2.22521   2.22804   2.22804
+ Alpha virt. eigenvalues --    2.24426   2.24671   2.24671   2.25410   2.25410
+ Alpha virt. eigenvalues --    2.26650   2.26650   5.05852   5.07654   5.07654
+ Alpha virt. eigenvalues --    8.78195
+     Molecular Orbital Coefficients:
+                           1         2         3         4         5
+                       (A1G)--O  (A1G)--O  (T1U)--O  (T1U)--O  (T1U)--O
+     Eigenvalues --   -68.81674  -6.16181  -4.26834  -4.26834  -4.25959
+   1 1   Si 1S          1.00047  -0.26693   0.00000   0.00000   0.00000
+   2        2S         -0.00472   0.52576   0.00000   0.00000   0.00000
+   3        3S         -0.00243  -0.51832   0.00000   0.00000   0.00000
+   4        4S         -0.00069   0.02909   0.00000   0.00000   0.00000
+   5        5S          0.00044  -0.00866   0.00000   0.00000   0.00000
+   6        6S         -0.00012   0.00192   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.00000   0.00000   0.00000   1.06626
+   8        7PY         0.00000   0.00000   0.00000   1.06626   0.00000
+   9        7PZ         0.00000   0.00000   1.06663   0.00000   0.00000
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+  12        8PZ         0.00000   0.00000   0.15183   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.02025
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+  15        9PZ         0.00000   0.00000   0.02189   0.00000   0.00000
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+  21       11PZ         0.00000   0.00000   0.00083   0.00000   0.00000
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+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
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+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
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+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                           6         7         8         9        10
+                           O         O         O         V         V
+     Eigenvalues --    -0.61828  -0.29716  -0.29716  -0.01308   0.18881
+   1 1   Si 1S          0.06836   0.00000   0.00000   0.00000   0.02888
+   2        2S         -0.14794   0.00000   0.00000   0.00000  -0.12201
+   3        3S          0.37281   0.00000   0.00000   0.00000   0.09572
+   4        4S          0.26328   0.00000   0.00000   0.00000  -0.62997
+   5        5S          0.63504   0.00000   0.00000   0.00000   2.79464
+   6        6S          0.29065   0.00000   0.00000   0.00000  -2.37079
+   7        7PX         0.00000   0.00000  -0.22615   0.00000   0.00000
+   8        7PY         0.00000  -0.22615   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000  -0.18284   0.00000
+  10        8PX         0.00000   0.00000  -0.01689   0.00000   0.00000
+  11        8PY         0.00000  -0.01689   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000  -0.02105   0.00000
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+  14        9PY         0.00000   0.29203   0.00000   0.00000   0.00000
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+  46       16F-1        0.00000   0.00004   0.00000   0.00000   0.00000
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+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0       -0.00003   0.00000   0.00000   0.00000  -0.00015
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+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
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+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          11        12        13        14        15
+                           V         V         V         V         V
+     Eigenvalues --     0.20512   0.20512   0.22480   0.25019   0.25019
+   1 1   Si 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.00000   0.00000   0.00000
+   7        7PX         0.07883   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.07883   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000  -0.12209   0.00000   0.00000
+  10        8PX        -0.04558   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000  -0.04558   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.04170   0.00000   0.00000
+  13        9PX         0.06574   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.06574   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000  -0.03553   0.00000   0.00000
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+  17       10PY         0.00000  -1.28288   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   1.42550   0.00000   0.00000
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+  21       11PZ         0.00000   0.00000  -1.41459   0.00000   0.00000
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+  45       16F+1       -0.00387   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000  -0.00387   0.00000   0.00000   0.00000
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+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00372
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+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          16        17        18        19        20
+                           V         V         V         V         V
+     Eigenvalues --     0.26225   0.26225   0.26655   0.77201   0.77344
+   1 1   Si 1S          0.00000   0.00000   0.00175   0.00000   0.00000
+   2        2S          0.00000   0.00000  -0.00820   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00524   0.00000   0.00000
+   4        4S          0.00000   0.00000  -0.03272   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.14553   0.00000   0.00000
+   6        6S          0.00000   0.00000  -0.11526   0.00000   0.00000
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.01644
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.02250   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00667
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00827   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000  -0.05841
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
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+  16       10PX         0.00000   0.00000   0.00000   0.00000   0.06313
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+  18       10PZ         0.00000   0.00000   0.00000   0.06723   0.00000
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+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
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+  34       14D-1        0.00000   0.12531   0.00000   0.00000   0.00000
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+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00567   0.00000   0.00000
+  52       17G+1        0.00520   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00520   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          21        22        23        24        25
+                           V         V     (A2U)--V      V         V
+     Eigenvalues --     0.77344   0.77768   0.77768   0.78453   0.78453
+   1 1   Si 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.01644   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00667   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        9PY        -0.05841   0.00000   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.06313   0.00000   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  19       11PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  20       11PY        -0.02380   0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  39       15F-1        1.07785   0.00000   0.00000   0.00000   0.00000
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+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1       -0.13507   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000  -0.13463   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000  -0.13463   0.00000   0.00000
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+  50       16F-3        0.00000   0.00000   0.00000  -0.13421   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
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+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          26        27        28        29        30
+                           V         V         V         V         V
+     Eigenvalues --     0.82896   0.82896   0.82899   0.82899   0.82916
+   1 1   Si 1S         -0.00042   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00300   0.00000   0.00000   0.00000   0.00000
+   3        3S         -0.00104   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00597   0.00000   0.00000   0.00000   0.00000
+   5        5S         -0.03819   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.03363   0.00000   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  17       10PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  24       12D-1        0.00000  -0.95142   0.00000   0.00000   0.00000
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+  27       13D 0        1.33915   0.00000   0.00000   0.00000   0.00000
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+  29       13D-1        0.00000   1.33936   0.00000   0.00000   0.00000
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+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
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+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.01124   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.01024   0.00000   0.00000
+  53       17G-1        0.00000   0.01024   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00719   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00719
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+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          31        32        33        34        35
+                           V         V         V         V         V
+     Eigenvalues --     0.99949   0.99949   1.00501   1.12319   2.19587
+   1 1   Si 1S          0.00000   0.00000   0.00000  -0.12864   0.00124
+   2        2S          0.00000   0.00000   0.00000   0.02680   0.00010
+   3        3S          0.00000   0.00000   0.00000  -1.20646   0.01275
+   4        4S          0.00000   0.00000   0.00000  -4.66566   0.04992
+   5        5S          0.00000   0.00000   0.00000   5.21627  -0.05570
+   6        6S          0.00000   0.00000   0.00000  -1.79866   0.01930
+   7        7PX         0.00000   0.00000   0.58339   0.00000   0.00000
+   8        7PY         0.00000   0.58339   0.00000   0.00000   0.00000
+   9        7PZ         0.59809   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.23432   0.00000   0.00000
+  11        8PY         0.00000   0.23432   0.00000   0.00000   0.00000
+  12        8PZ         0.23931   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000  -2.07935   0.00000   0.00000
+  14        9PY         0.00000  -2.07935   0.00000   0.00000   0.00000
+  15        9PZ        -2.09253   0.00000   0.00000   0.00000   0.00000
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+  17       10PY         0.00000   2.25165   0.00000   0.00000   0.00000
+  18       10PZ         2.21473   0.00000   0.00000   0.00000   0.00000
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+  20       11PY         0.00000  -0.85051   0.00000   0.00000   0.00000
+  21       11PZ        -0.84139   0.00000   0.00000   0.00000   0.00000
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+  44       16F 0       -0.00855   0.00000   0.00000   0.00000   0.00000
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+  46       16F-1        0.00000  -0.00672   0.00000   0.00000   0.00000
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+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00007   0.73848
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+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          36        37        38        39        40
+                           V         V         V         V         V
+     Eigenvalues --     2.19889   2.19889   2.20587   2.20587   2.20643
+   1 1   Si 1S          0.00000   0.00000   0.00134   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00013   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.01384   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.05417   0.00000   0.00000
+   5        5S          0.00000   0.00000  -0.06058   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.02108   0.00000   0.00000
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
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+  17       10PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  24       12D-1       -0.31925   0.00000   0.00000   0.00000   0.00000
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+  34       14D-1       -0.81609   0.00000   0.00000   0.00000   0.00000
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+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000  -0.67415   0.00000   0.00000
+  52       17G+1        0.00000   0.84769   0.00000   0.00000   0.00000
+  53       17G-1        0.84769   0.00000   0.00000   0.00000   0.00000
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+  55       17G-2        0.00000   0.00000   0.00000   0.98090   0.00000
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+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          41        42        43        44        45
+                           V         V         V         V         V
+     Eigenvalues --     2.21048   2.21048   2.21539   2.21539   2.22521
+   1 1   Si 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.00000   0.00000   0.00000
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+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
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+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       12D+1       -0.51835   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000  -0.51835   0.00000   0.00000   0.00000
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+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  28       13D+1        1.34565   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   1.34565   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   1.55186
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  34       14D-1        0.00000  -1.30207   0.00000   0.00000   0.00000
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+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1       -0.53037   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000  -0.53037   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000  -0.19432
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   1.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   1.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          46        47        48        49        50
+                           V         V         V         V         V
+     Eigenvalues --     2.22521   2.22804   2.22804   2.24426   2.24671
+   1 1   Si 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.00000   0.00000   0.00000
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00094
+   9        7PZ         0.00000   0.00000   0.00000   0.00188   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000  -0.00314
+  12        8PZ         0.00000   0.00000   0.00000  -0.00373   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000  -0.01177
+  15        9PZ         0.00000   0.00000   0.00000  -0.01540   0.00000
+  16       10PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000   0.01177
+  18       10PZ         0.00000   0.00000   0.00000   0.01296   0.00000
+  19       11PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000  -0.00148
+  21       11PZ         0.00000   0.00000   0.00000  -0.00250   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2       -0.59790   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        1.55186   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2       -1.50710   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000  -0.68179   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000  -0.68187
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   1.26842   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   1.26846
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2       -0.19432   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   1.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   1.00000   0.00000   0.00000
+                          51        52        53        54        55
+                           V         V     (A2U)--V      V         V
+     Eigenvalues --     2.24671   2.25410   2.25410   2.26650   2.26650
+   1 1   Si 1S          0.00000   0.00000   0.00000   0.00000   0.00000
+   2        2S          0.00000   0.00000   0.00000   0.00000   0.00000
+   3        3S          0.00000   0.00000   0.00000   0.00000   0.00000
+   4        4S          0.00000   0.00000   0.00000   0.00000   0.00000
+   5        5S          0.00000   0.00000   0.00000   0.00000   0.00000
+   6        6S          0.00000   0.00000   0.00000   0.00000   0.00000
+   7        7PX         0.00094   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX        -0.00314   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX        -0.01177   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.01177   0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  19       11PX        -0.00148   0.00000   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       15F+1       -0.68187   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000  -0.68207   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000  -0.68207   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000  -0.68243
+  43       15F-3        0.00000   0.00000   0.00000  -0.68243   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        1.26846   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   1.26854   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   1.26854   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   1.26858
+  50       16F-3        0.00000   0.00000   0.00000   1.26858   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          56        57        58        59
+                       (T1U)--V  (T1U)--V  (T1U)--V  (A1G)--V
+     Eigenvalues --     5.05852   5.07654   5.07654   8.78195
+   1 1   Si 1S          0.00000   0.00000   0.00000   0.33314
+   2        2S          0.00000   0.00000   0.00000   3.48087
+   3        3S          0.00000   0.00000   0.00000   4.99373
+   4        4S          0.00000   0.00000   0.00000   3.88326
+   5        5S          0.00000   0.00000   0.00000  -2.91590
+   6        6S          0.00000   0.00000   0.00000   0.84648
+   7        7PX         0.00000  -1.82270   0.00000   0.00000
+   8        7PY         0.00000   0.00000  -1.82270   0.00000
+   9        7PZ        -1.82013   0.00000   0.00000   0.00000
+  10        8PX         0.00000  -2.41398   0.00000   0.00000
+  11        8PY         0.00000   0.00000  -2.41398   0.00000
+  12        8PZ        -2.41339   0.00000   0.00000   0.00000
+  13        9PX         0.00000   2.60607   0.00000   0.00000
+  14        9PY         0.00000   0.00000   2.60607   0.00000
+  15        9PZ         2.60179   0.00000   0.00000   0.00000
+  16       10PX         0.00000  -1.45404   0.00000   0.00000
+  17       10PY         0.00000   0.00000  -1.45404   0.00000
+  18       10PZ        -1.45173   0.00000   0.00000   0.00000
+  19       11PX         0.00000   0.46553   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.46553   0.00000
+  21       11PZ         0.46552   0.00000   0.00000   0.00000
+  22       12D 0        0.00000   0.00000   0.00000   0.00069
+  23       12D+1        0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00000   0.00000   0.00000  -0.00057
+  28       13D+1        0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00009
+  33       14D+1        0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00174   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00142   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00142   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000
+  44       16F 0       -0.00315   0.00000   0.00000   0.00000
+  45       16F+1        0.00000  -0.00257   0.00000   0.00000
+  46       16F-1        0.00000   0.00000  -0.00257   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000
+     Alpha Density Matrix:
+                           1         2         3         4         5
+   1 1   Si 1S          1.07688
+   2        2S         -0.15518   0.29834
+   3        3S          0.16141  -0.32765   0.40765
+   4        4S          0.00954  -0.02365   0.08308   0.07016
+   5        5S          0.04617  -0.09850   0.24124   0.16694   0.40335
+   6        6S          0.01924  -0.04199   0.10736   0.07658   0.18456
+   7        7PX         0.00000   0.00000   0.00000   0.00000   0.00000
+   8        7PY         0.00000   0.00000   0.00000   0.00000   0.00000
+   9        7PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  10        8PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  11        8PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  13        9PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  14        9PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  16       10PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  17       10PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  19       11PX         0.00000   0.00000   0.00000   0.00000   0.00000
+  20       11PY         0.00000   0.00000   0.00000   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00000   0.00000
+  22       12D 0       -0.00065   0.00140  -0.00334  -0.00227  -0.00548
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00037  -0.00075   0.00117   0.00047   0.00120
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0       -0.00039   0.00079  -0.00092  -0.00012  -0.00039
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00001  -0.00001  -0.00001  -0.00002
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                           6         7         8         9        10
+   6        6S          0.08448
+   7        7PX         0.00000   1.18805
+   8        7PY         0.00000   0.00000   1.18805
+   9        7PZ         0.00000   0.00000   0.00000   1.13769
+  10        8PX         0.00000   0.16352   0.00000   0.00000   0.02272
+  11        8PY         0.00000   0.00000   0.16352   0.00000   0.00000
+  12        8PZ         0.00000   0.00000   0.00000   0.16195   0.00000
+  13        9PX         0.00000  -0.04445   0.00000   0.00000  -0.00190
+  14        9PY         0.00000   0.00000  -0.04445   0.00000   0.00000
+  15        9PZ         0.00000   0.00000   0.00000   0.02335   0.00000
+  16       10PX         0.00000  -0.12616   0.00000   0.00000  -0.00953
+  17       10PY         0.00000   0.00000  -0.12616   0.00000   0.00000
+  18       10PZ         0.00000   0.00000   0.00000  -0.00258   0.00000
+  19       11PX         0.00000  -0.06664   0.00000   0.00000  -0.00493
+  20       11PY         0.00000   0.00000  -0.06664   0.00000   0.00000
+  21       11PZ         0.00000   0.00000   0.00000   0.00088   0.00000
+  22       12D 0       -0.00251   0.00000   0.00000   0.00000   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  27       13D 0        0.00054   0.00000   0.00000   0.00000   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0       -0.00017   0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
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+     Beta Density Matrix:
+                           1         2         3         4         5
+   1 1   Si 1S          1.07688
+   2        2S         -0.15518   0.29834
+   3        3S          0.16141  -0.32765   0.40765
+   4        4S          0.00954  -0.02365   0.08308   0.07016
+   5        5S          0.04617  -0.09850   0.24124   0.16694   0.40335
+   6        6S          0.01924  -0.04199   0.10736   0.07658   0.18456
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+                           6         7         8         9        10
+   6        6S          0.08448
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+   9        7PZ         0.00000   0.00000   0.00000   1.13769
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+    Full Mulliken population analysis:
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+   1 1   Si 1S          2.15375
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+   3        3S         -0.08953   0.59758   0.81529
+   4        4S          0.00184  -0.02271  -0.11808   0.14032
+   5        5S          0.00514  -0.05875  -0.23183   0.30112   0.80670
+   6        6S          0.00112  -0.01360  -0.05900   0.09764   0.32092
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+                           6         7         8         9        10
+   6        6S          0.16896
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+                          16        17        18        19        20
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+  24       12D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  29       13D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
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+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
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+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
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+  28       13D+1        0.00000   0.00000   0.00000   0.00000   0.00000
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+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
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+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          26        27        28        29        30
+  26       12D-2        0.00000
+  27       13D 0        0.00000   0.00001
+  28       13D+1        0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          31        32        33        34        35
+  31       13D-2        0.00000
+  32       14D 0        0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          36        37        38        39        40
+  36       14D-2        0.00000
+  37       15F 0        0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          41        42        43        44        45
+  41       15F-2        0.00000
+  42       15F+3        0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          46        47        48        49        50
+  46       16F-1        0.00000
+  47       16F+2        0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          51        52        53        54        55
+  51       17G 0        0.00000
+  52       17G+1        0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000   0.00000
+                          56        57        58        59
+  56       17G+3        0.00000
+  57       17G-3        0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000
+     Gross orbital populations:
+                         Total     Alpha     Beta      Spin
+   1 1   Si 1S          1.99956   0.99978   0.99978   0.00000
+   2        2S          1.02643   0.51321   0.51321   0.00000
+   3        3S          0.91443   0.45721   0.45721   0.00000
+   4        4S          0.40013   0.20007   0.20007   0.00000
+   5        5S          1.14331   0.57165   0.57165   0.00000
+   6        6S          0.51603   0.25802   0.25802   0.00000
+   7        7PX         2.12804   1.07243   1.05561   0.01681
+   8        7PY         2.12804   1.07243   1.05561   0.01681
+   9        7PZ         2.11113   1.05557   1.05557   0.00000
+  10        8PX        -0.13361  -0.07048  -0.06313  -0.00734
+  11        8PY        -0.13361  -0.07048  -0.06313  -0.00734
+  12        8PZ        -0.12726  -0.06363  -0.06363   0.00000
+  13        9PX         0.23360   0.22587   0.00773   0.21814
+  14        9PY         0.23360   0.22587   0.00773   0.21814
+  15        9PZ         0.01682   0.00841   0.00841   0.00000
+  16       10PX         0.53243   0.53268  -0.00025   0.53292
+  17       10PY         0.53243   0.53268  -0.00025   0.53292
+  18       10PZ        -0.00078  -0.00039  -0.00039   0.00000
+  19       11PX         0.23954   0.23951   0.00003   0.23947
+  20       11PY         0.23954   0.23951   0.00003   0.23947
+  21       11PZ         0.00009   0.00005   0.00005   0.00000
+  22       12D 0        0.00013   0.00006   0.00006   0.00000
+  23       12D+1        0.00000   0.00000   0.00000   0.00000
+  24       12D-1        0.00000   0.00000   0.00000   0.00000
+  25       12D+2        0.00000   0.00000   0.00000   0.00000
+  26       12D-2        0.00000   0.00000   0.00000   0.00000
+  27       13D 0       -0.00002  -0.00001  -0.00001   0.00000
+  28       13D+1        0.00000   0.00000   0.00000   0.00000
+  29       13D-1        0.00000   0.00000   0.00000   0.00000
+  30       13D+2        0.00000   0.00000   0.00000   0.00000
+  31       13D-2        0.00000   0.00000   0.00000   0.00000
+  32       14D 0        0.00000   0.00000   0.00000   0.00000
+  33       14D+1        0.00000   0.00000   0.00000   0.00000
+  34       14D-1        0.00000   0.00000   0.00000   0.00000
+  35       14D+2        0.00000   0.00000   0.00000   0.00000
+  36       14D-2        0.00000   0.00000   0.00000   0.00000
+  37       15F 0        0.00000   0.00000   0.00000   0.00000
+  38       15F+1        0.00000   0.00000   0.00000   0.00000
+  39       15F-1        0.00000   0.00000   0.00000   0.00000
+  40       15F+2        0.00000   0.00000   0.00000   0.00000
+  41       15F-2        0.00000   0.00000   0.00000   0.00000
+  42       15F+3        0.00000   0.00000   0.00000   0.00000
+  43       15F-3        0.00000   0.00000   0.00000   0.00000
+  44       16F 0        0.00000   0.00000   0.00000   0.00000
+  45       16F+1        0.00000   0.00000   0.00000   0.00000
+  46       16F-1        0.00000   0.00000   0.00000   0.00000
+  47       16F+2        0.00000   0.00000   0.00000   0.00000
+  48       16F-2        0.00000   0.00000   0.00000   0.00000
+  49       16F+3        0.00000   0.00000   0.00000   0.00000
+  50       16F-3        0.00000   0.00000   0.00000   0.00000
+  51       17G 0        0.00000   0.00000   0.00000   0.00000
+  52       17G+1        0.00000   0.00000   0.00000   0.00000
+  53       17G-1        0.00000   0.00000   0.00000   0.00000
+  54       17G+2        0.00000   0.00000   0.00000   0.00000
+  55       17G-2        0.00000   0.00000   0.00000   0.00000
+  56       17G+3        0.00000   0.00000   0.00000   0.00000
+  57       17G-3        0.00000   0.00000   0.00000   0.00000
+  58       17G+4        0.00000   0.00000   0.00000   0.00000
+  59       17G-4        0.00000   0.00000   0.00000   0.00000
+          Condensed to atoms (all electrons):
+               1
+     1  Si  14.000000
+          Atomic-Atomic Spin Densities.
+               1
+     1  Si   2.000000
+ Mulliken charges and spin densities:
+               1          2
+     1  Si   0.000000   2.000000
+ Sum of Mulliken charges =   0.00000   2.00000
+ Mulliken charges and spin densities with hydrogens summed into heavy atoms:
+               1          2
+     1  Si   0.000000   2.000000
+ Electronic spatial extent (au):  <R**2>=             32.2240
+ Charge=              0.0000 electrons
+ Dipole moment (field-independent basis, Debye):
+    X=              0.0000    Y=              0.0000    Z=              0.0000  Tot=              0.0000
+ Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=            -16.0973   YY=            -16.0973   ZZ=            -11.1477
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Traceless Quadrupole moment (field-independent basis, Debye-Ang):
+   XX=             -1.6499   YY=             -1.6499   ZZ=              3.2997
+   XY=              0.0000   XZ=              0.0000   YZ=              0.0000
+ Octapole moment (field-independent basis, Debye-Ang**2):
+  XXX=              0.0000  YYY=              0.0000  ZZZ=              0.0000  XYY=              0.0000
+  XXY=              0.0000  XXZ=              0.0000  XZZ=              0.0000  YZZ=              0.0000
+  YYZ=              0.0000  XYZ=              0.0000
+ Hexadecapole moment (field-independent basis, Debye-Ang**3):
+ XXXX=            -37.0512 YYYY=            -37.0512 ZZZZ=            -17.6677 XXXY=              0.0000
+ XXXZ=              0.0000 YYYX=              0.0000 YYYZ=              0.0000 ZZZX=              0.0000
+ ZZZY=              0.0000 XXYY=            -12.3504 XXZZ=             -9.1193 YYZZ=             -9.1193
+ XXYZ=              0.0000 YYXZ=              0.0000 ZZXY=              0.0000
+ N-N= 0.000000000000D+00 E-N=-6.894155079809D+02  KE= 2.888537695243D+02
+ Symmetry AG   KE= 2.137850063800D+02
+ Symmetry B1G  KE=-1.017672692438D-54
+ Symmetry B2G  KE= 2.815595209235D-37
+ Symmetry B3G  KE= 2.815595209234D-37
+ Symmetry AU   KE= 1.000952106786D-38
+ Symmetry B1U  KE= 2.435763585719D+01
+ Symmetry B2U  KE= 2.535556364355D+01
+ Symmetry B3U  KE= 2.535556364355D+01
+ Orbital energies and kinetic energies (alpha):
+                                 1                 2
+   1         (A1G)--O        -68.816742         92.245622
+   2         (A1G)--O         -6.161808         13.263229
+   3         (T1U)--O         -4.268340         12.178818
+   4         (T1U)--O         -4.268340         12.208750
+   5         (T1U)--O         -4.259593         12.208750
+   6         O                -0.618276          1.383652
+   7         O                -0.297162          0.938063
+   8         O                -0.297162          0.938063
+   9         V                -0.013079          0.600811
+  10         V                 0.188808          0.622616
+  11         V                 0.205118          0.497892
+  12         V                 0.205118          0.497892
+  13         V                 0.224797          0.737322
+  14         V                 0.250189          0.434890
+  15         V                 0.250189          0.434890
+  16         V                 0.262247          0.429439
+  17         V                 0.262247          0.429439
+  18         V                 0.266548          0.429058
+  19         V                 0.772007          0.908899
+  20         V                 0.773438          0.907253
+  21         V                 0.773438          0.907253
+  22         V                 0.777676          0.905716
+  23         (A2U)--V          0.777676          0.905716
+  24         V                 0.784526          0.905798
+  25         V                 0.784526          0.905798
+  26         V                 0.828957          1.354013
+  27         V                 0.828957          1.352692
+  28         V                 0.828991          1.352692
+  29         V                 0.828991          1.348251
+  30         V                 0.829164          1.348251
+  31         V                 0.999487          3.101373
+  32         V                 0.999487          2.986685
+  33         V                 1.005006          2.986685
+  34         V                 1.123195          3.621610
+  35         V                 2.195866          2.984488
+  36         V                 2.198890          2.814666
+  37         V                 2.198890          2.814666
+  38         V                 2.205867          3.059247
+  39         V                 2.205867          2.573809
+  40         V                 2.206426          2.573809
+  41         V                 2.210477          3.228837
+  42         V                 2.210477          3.228837
+  43         V                 2.215395          2.535500
+  44         V                 2.215395          2.535500
+  45         V                 2.225210          3.468684
+  46         V                 2.225210          3.468684
+  47         V                 2.228042          2.535500
+  48         V                 2.228042          2.535500
+  49         V                 2.244261          2.888756
+  50         V                 2.246712          2.888654
+  51         V                 2.246712          2.888654
+  52         V                 2.254096          2.888568
+  53         (A2U)--V          2.254096          2.888568
+  54         V                 2.266495          2.888486
+  55         V                 2.266495          2.888486
+  56         (T1U)--V          5.058522          7.489775
+  57         (T1U)--V          5.076538          7.478456
+  58         (T1U)--V          5.076538          7.478456
+  59         (A1G)--V          8.781954         17.177825
+ Total kinetic energy from orbitals= 2.907298957981D+02
+                          Isotropic Fermi Contact Couplings
+        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
+     1  Si(29)             0.00000       0.00000       0.00000       0.00000
+ --------------------------------------------------------
+       Center         ----  Spin Dipole Couplings  ----
+                      3XX-RR        3YY-RR        3ZZ-RR
+ --------------------------------------------------------
+     1   Atom        0.816177      0.816177     -1.632355
+ --------------------------------------------------------
+                        XY            XZ            YZ
+ --------------------------------------------------------
+     1   Atom        0.000000      0.000000      0.000000
+ --------------------------------------------------------
+
+
+ ---------------------------------------------------------------------------------
+              Anisotropic Spin Dipole Couplings in Principal Axis System
+ ---------------------------------------------------------------------------------
+
+       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes
+
+              Baa    -1.6324   173.167    61.790    57.762  0.0000  0.0000  1.0000
+     1 Si(29) Bbb     0.8162   -86.583   -30.895   -28.881  0.0000  1.0000  0.0000
+              Bcc     0.8162   -86.583   -30.895   -28.881  1.0000  0.0000  0.0000
+ 
+
+ ---------------------------------------------------------------------------------
+
+ No NMR shielding tensors so no spin-rotation constants.
+ Leave Link  601 at Fri Mar 29 19:12:07 2019, MaxMem=    33554432 cpu:         0.3
+ (Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
+ 1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Si1(3)\LOOS\29-Mar-2019
+ \0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\
+ \0,3\Si\\Version=ES64L-G09RevD.01\HF=-288.8541071\MP2=-288.9605564\MP3
+ =-288.9741525\PUHF=-288.8541071\PMP2-0=-288.9605564\MP4SDQ=-288.976517
+ 5\CCSD=-288.9766625\CCSD(T)=-288.9806239\RMSD=6.316e-10\PG=OH [O(Si1)]
+ \\@
+
+
+ NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS
+                                                          -- CHARLES LAMB (1810)
+ Job cpu time:       0 days  0 hours  4 minutes  7.0 seconds.
+ File lengths (MBytes):  RWF=    103 Int=      0 D2E=      0 Chk=      2 Scr=      1
+ Normal termination of Gaussian 09 at Fri Mar 29 19:12:08 2019.
diff --git a/G09/Small_core/Atoms/v5z/ccsdt_sc_v5z.template b/G09/Small_core/Atoms/v5z/ccsdt_sc_v5z.template
new file mode 100644
index 0000000..1a521d0
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/ccsdt_sc_v5z.template
@@ -0,0 +1,6 @@
+%mem=100GB
+%nproc=24
+#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
+
+G2
+
diff --git a/G09/Small_core/Atoms/v5z/create_ezfio.sh b/G09/Small_core/Atoms/v5z/create_ezfio.sh
new file mode 100755
index 0000000..4c045b2
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/create_ezfio.sh
@@ -0,0 +1,8 @@
+#! /bin/bash
+
+for OUT in $( ls *.out ); do
+  MOL=${OUT%.*}
+  qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out 
+done
+
+
diff --git a/G09/Small_core/Atoms/v5z/create_input.sh b/G09/Small_core/Atoms/v5z/create_input.sh
new file mode 100755
index 0000000..f3508ce
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/create_input.sh
@@ -0,0 +1,19 @@
+#! /bin/bash
+
+if [ $# != 1 ]
+then
+  echo "Please provide template file" 
+fi
+
+if [ $# = 1 ]
+then
+
+  for XYZ in $( ls *.g09_zmat ); do
+    MOL=${XYZ%.*}
+    cat $1 ${MOL}.g09_zmat > ${MOL}.inp
+    echo >> ${MOL}.inp
+    echo >> ${MOL}.inp
+  done
+
+fi
+
diff --git a/G09/Small_core/Atoms/v5z/list_atoms b/G09/Small_core/Atoms/v5z/list_atoms
new file mode 100644
index 0000000..2c01c8f
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/list_atoms
@@ -0,0 +1,15 @@
+list_atom="
+Be   
+Cl   
+C   
+F   
+H   
+Li   
+Mg   
+Na   
+N   
+O   
+P   
+Si   
+S 
+"
diff --git a/G09/Small_core/Atoms/v5z/run_g09.sh b/G09/Small_core/Atoms/v5z/run_g09.sh
new file mode 100755
index 0000000..5935b37
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/run_g09.sh
@@ -0,0 +1,10 @@
+#! /bin/bash
+#SBATCH -p xeonv3 -c 24 -n 1 -N 1
+
+module load g09/d01
+
+for INP in $( ls *.inp ); do
+  MOL=${INP%.*}
+  g09 ${MOL}.inp ${MOL}.out
+done
+
diff --git a/G09/Small_core/Atoms/v5z/slurm-42184.out b/G09/Small_core/Atoms/v5z/slurm-42184.out
new file mode 100644
index 0000000..60a48b8
--- /dev/null
+++ b/G09/Small_core/Atoms/v5z/slurm-42184.out
@@ -0,0 +1,8 @@
+Error: segmentation violation
+   rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
+   rdx 000000000000ac9f, rsp 00007ffd7d23cd68, rbp 00007ffd7d23cd90
+   rsi 000000000000000b, rdi 000000000000ac9f, r8  00007f3ab83e9740
+   r9  0000000000000000, r10 00007ffd7d23c7e0, r11 0000000000000202
+   r12 00007ffd7d23d290, r13 000000000238f520, r14 00000000013c5630
+   r15 00007f3aa7729570
+  --- traceback not available
diff --git a/G09/Small_core/Atoms/v5z/slurm-42474.out b/G09/Small_core/Atoms/v5z/slurm-42474.out
new file mode 100644
index 0000000..e69de29