NEDA analysis with NBO6.0(G09.D1)

NEDA analysis with NBO6.0(G09.D1)

Postby cozch » Wed Apr 30, 2014 4:40 am

Hi All,

I have applied NEDA(NATURAL ENERGY DECOMPOSITION ANALYSIS) with NBO6.0 (G09.D1), somehow I have trouble with this calculation, the output file does not include any NEDA data. Input and output see following:

Any one has idea about this ? How can I get NEDA data?

Input:
#p HF/6-31G(d) pop=nbo6read

NEDA

0 1
N -1.02337000 0.00000000 0.00000000
B 1.37663000 0.00000000 0.00000000
H -1.38530900 -0.00184900 -0.95181800
H -1.38530900 -0.82337500 0.47751000
H -1.38530900 0.82522400 0.47430800
H 1.47878800 -1.04112200 -0.59839900
H 1.47878800 1.03879000 -0.60243800
H 1.47878800 0.00233200 1.20083800

$NBO $END
$DEL NEDA END $END



Part of output:
$CHOOSE
LONE 1 1 END
BOND S 1 3 S 1 4 S 1 5 S 2 6 S 2 7 S 2 8 END
$END

Maximum scratch memory used by NBO was 107959 words
Maximum scratch memory used by G09NBO was 17126 words


NEDA: Natural Energy Decomposition Analysis
Deletion of the NBO Fock matrix elements between orbitals:
1 3 4 5 6 11 12 13 17 18 19 20 21 22 23 24 25 26 37 38
39
and orbitals:
2 7 8 9 10 14 15 16 27 28 29 30 31 32 33 34 35 36 40 41
42

Orbital occupancies:

Orbital No deletions This deletion Change
------------------------------------------------------------------------------
1. CR ( 1) N 1 1.99980 1.99981 0.00002
2. CR ( 1) B 2 1.99959 1.99961 0.00002
°
°
°
°
°
41. RY ( 1) H 7 0.00010 0.00009 -0.00001
42. RY ( 1) H 8 0.00010 0.00009 -0.00001


NEXT STEP: Perform one SCF cycle to evaluate the energy of the new density
matrix constructed from the deleted NBO Fock matrix.

------------------------------------------------------------------------------
Read Unf file /scr1/cong/Gau-7594.EUF:
Label Gaussian matrix elements IVers= 1 NLab= 2 Version=ES64L-G09RevD.01
Title NEDA
NAtoms= 8 NBasis= 42 NBsUse= 42 ICharg= 0 Multip= 1 NE= 18 Len12L=8 Len4L=8
Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1
Label ALPHA DENSITY MATRIX NI= 0 NR= 1 NTot= 903 LenBuf= 4000 N= -42 42 0 0 0
Store file 528 Len= 903.
Label ALPHA MO COEFFICIENTS NI= 0 NR= 1 NTot= 1764 LenBuf= 4000 N= 42 42 0 0 0
Store file 524 Len= 1764.
Label NPA CHARGES NI= 0 NR= 1 NTot= 8 LenBuf= 4000 N= 8 0 0 0 0
Recovered energy= -82.5909138185 dipole= 0.000000000000 0.000000000000 0.000000000000
Leave Link 612 at Wed Apr 30 12:12:14 2014, MaxMem= 524288000 cpu: 1.2
(Enter /scr1/g09_d1/g09/l9999.exe)
cozch
 
Posts: 6
Joined: Wed Apr 30, 2014 4:16 am

Re: NEDA analysis with NBO6.0(G09.D1)

Postby ericg » Fri May 02, 2014 9:14 pm

NEDA is only implemented in the interface of NBO6 with GAMESS.

Eric
ericg
 
Posts: 298
Joined: Sat Dec 29, 2012 9:31 am

Re: NEDA analysis with NBO6.0(G09.D1)

Postby cozch » Tue May 06, 2014 4:14 am

Thank you very much, ercig,
As you suggested, I use GAMESS(v2013 with NBO6), but the same situation, the NBO6 can run, but just stop before doing the NEDA analysis, I can not find the reason

the input is

$CONTRL SCFTYP=RHF RUNTYP=GRADIENT $END
$SYSTEM timlim=1 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$NBO $END
$DEL NEDA(2,6,7,8)(1,3,4,5) END $END
$DATA
ammonia...DRC starting from the planar transition state
C1
NITROGEN 7.0 -0.35530765 0.67657652 0.30524132
BORON 5.0 -0.49919199 -0.89642561 0.26834172
HYDROGEN 1.0 -1.26347858 1.09485107 0.28875019
HYDROGEN 1.0 0.12163262 0.94815727 1.14116708
HYDROGEN 1.0 0.16698905 0.98229219 -0.49083913
HYDROGEN 1.0 -1.11550210 -1.25717010 1.20771665
HYDROGEN 1.0 -1.06198151 -1.21689090 -0.71805067
HYDROGEN 1.0 0.57244971 -1.38998958 0.28780125
$END

part of output is


$CHOOSE
BOND S 1 2 S 1 3 S 1 4 S 1 5 S 2 6 S 2 7 S 2 8 END
$END

Maximum scratch memory used by NBO was 107959 words
..... done with NBO analysis .....
STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 14.29%

BEGINNING ONE ELECTRON GRADIENT...
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 14.84%

----------------------
GRADIENT OF THE ENERGY
----------------------

THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 86009 WORDS.
USING 988365 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS.
THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 37/ 448 BLOCKS.
THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 21524
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.21 TOTAL CPU TIME = 0.4 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 25.00%

----------------------
GRADIENT OF THE ENERGY
----------------------

UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 NITROGEN -0.000781680 -0.008545658 -0.000200469
2 BORON 0.002830106 0.030939835 0.000725787
3 HYDROGEN 0.001526098 -0.005407200 -0.000070684
4 HYDROGEN -0.001431216 -0.005093997 -0.001890655
5 HYDROGEN -0.001528058 -0.005166878 0.001593800
6 HYDROGEN 0.009287606 -0.002746469 -0.015564284
7 HYDROGEN 0.008412393 -0.003405148 0.015927535
8 HYDROGEN -0.018315249 -0.000574484 -0.000521030

MAXIMUM GRADIENT = 0.030939835
RMS GRADIENT = 0.009448002
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -82.6056156260
-7.816799527E-04-8.545658008E-03-2.004694319E-04 2.830106374E-03 3.093983460E-02
7.257874659E-04 1.526097532E-03-5.407199919E-03-7.068352221E-05-1.431216430E-03
-5.093997340E-03-1.890654841E-03-1.528057968E-03-5.166878053E-03 1.593799624E-03
9.287606400E-03-2.746469082E-03-1.556428394E-02 8.412393203E-03-3.405147804E-03
1.592753490E-02-1.831524916E-02-5.744843968E-04-5.210302515E-04
5.333714516E-01 5.831033660E+00 1.367848543E-01

..... END OF SINGLE POINT GRADIENT .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 25.00%
988365 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Tue May 6 11:49:55 2014
DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.

----------------------------------------
CPU timing information for all processes
========================================
0: 0.368 + 0.41 = 0.410
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node hp4 were:
-rw-r--r-- 1 root root 31662 May 6 10:26 .//t7.dat
-rw-r--r-- 1 root root 765 May 6 10:26 .//t7.F05
-rw-r--r-- 1 root root 4860432 May 6 10:26 .//t7.F08
-rw-r--r-- 1 root root 1570560 May 6 10:26 .//t7.F10
-rw-r--r-- 1 root root 765 May 6 10:26 .//t7.inp
-rw-r--r-- 1 root root 79100 May 6 10:26 .//t7.log
Tue May 6 11:49:58 CEST 2014
0.069u 0.046s 0:05.25 1.9% 0+0k 0+120io 0pf+0w

Tank you for your help
cozch
 
Posts: 6
Joined: Wed Apr 30, 2014 4:16 am

Re: NEDA analysis with NBO6.0(G09.D1)

Postby ericg » Tue May 06, 2014 8:00 am

Try the calculation again, but with RUNTYP=ENERGY (not GRADIENT). Does that fix the problem?

Eric
ericg
 
Posts: 298
Joined: Sat Dec 29, 2012 9:31 am

Re: NEDA analysis with NBO6.0(G09.D1)

Postby cozch » Tue May 06, 2014 10:52 am

Hi Eric, I change the RUNTYP=ENERGY, but the seems it still does not work, the output file are similar like before, the NBO just finish before NEDA anaylsis

input

$CONTRL SCFTYP=RHF RUNTYP=ENERGY $END
$SYSTEM timlim=1 $END
$BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 $END
$NBO $END
$DEL NEDA(2,6,7,8)(1,3,4,5) END $END
$DATA
NH3BH3
C1
NITROGEN 7.0 -0.35530765 0.67657652 0.30524132
BORON 5.0 -0.49919199 -0.89642561 0.26834172
HYDROGEN 1.0 -1.26347858 1.09485107 0.28875019
HYDROGEN 1.0 0.12163262 0.94815727 1.14116708
HYDROGEN 1.0 0.16698905 0.98229219 -0.49083913
HYDROGEN 1.0 -1.11550210 -1.25717010 1.20771665
HYDROGEN 1.0 -1.06198151 -1.21689090 -0.71805067
HYDROGEN 1.0 0.57244971 -1.38998958 0.28780125
$END

output


32. RY ( 6) B 2 0.00000
33. RY ( 7) B 2 0.00000
34. RY ( 8) B 2 0.00000
35. RY ( 9) B 2 0.00000
36. RY (10) B 2 0.00000
37. RY ( 1) H 3 0.00106
38. RY ( 1) H 4 0.00106
39. RY ( 1) H 5 0.00106
40. RY ( 1) H 6 0.00011
41. RY ( 1) H 7 0.00011
42. RY ( 1) H 8 0.00011
-------------------------------
Total Lewis 17.95337 ( 99.7409%)
Valence non-Lewis 0.03724 ( 0.2069%)
Rydberg non-Lewis 0.00940 ( 0.0522%)
-------------------------------
Total unit 1 18.00000 (100.0000%)
Charge unit 1 0.00000

$CHOOSE
BOND S 1 2 S 1 3 S 1 4 S 1 5 S 2 6 S 2 7 S 2 8 END
$END

Maximum scratch memory used by NBO was 107959 words
..... done with NBO analysis .....
STEP CPU TIME = 0.06 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 14.29%

BEGINNING ONE ELECTRON GRADIENT...
..... END OF 1-ELECTRON GRADIENT ......
STEP CPU TIME = 0.01 TOTAL CPU TIME = 0.2 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.5 SECONDS, CPU UTILIZATION IS 14.84%

----------------------
GRADIENT OF THE ENERGY
----------------------

THE MINIMUM MEMORY REQUIRED FOR THIS RUN IS 86009 WORDS.
USING 988365 WORDS FOR 2E- DERIVATIVE INTEGRAL CONTRIBUTIONS.
THE COARSE/FINE SCHWARZ SCREENINGS SKIPPED 37/ 448 BLOCKS.
THE NUMBER OF GRADIENT INTEGRAL BLOCKS COMPUTED WAS 21524
...... END OF 2-ELECTRON GRADIENT ......
STEP CPU TIME = 0.21 TOTAL CPU TIME = 0.4 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 25.00%

----------------------
GRADIENT OF THE ENERGY
----------------------

UNITS ARE HARTREE/BOHR E'X E'Y E'Z
1 NITROGEN -0.000781680 -0.008545658 -0.000200469
2 BORON 0.002830106 0.030939835 0.000725787
3 HYDROGEN 0.001526098 -0.005407200 -0.000070684
4 HYDROGEN -0.001431216 -0.005093997 -0.001890655
5 HYDROGEN -0.001528058 -0.005166878 0.001593800
6 HYDROGEN 0.009287606 -0.002746469 -0.015564284
7 HYDROGEN 0.008412393 -0.003405148 0.015927535
8 HYDROGEN -0.018315249 -0.000574484 -0.000521030

MAXIMUM GRADIENT = 0.030939835
RMS GRADIENT = 0.009448002
$VIB
IVIB= 0 IATOM= 0 ICOORD= 0 E= -82.6056156260
-7.816799527E-04-8.545658008E-03-2.004694319E-04 2.830106374E-03 3.093983460E-02
7.257874659E-04 1.526097532E-03-5.407199919E-03-7.068352221E-05-1.431216430E-03
-5.093997340E-03-1.890654841E-03-1.528057968E-03-5.166878053E-03 1.593799624E-03
9.287606400E-03-2.746469082E-03-1.556428394E-02 8.412393203E-03-3.405147804E-03
1.592753490E-02-1.831524916E-02-5.744843968E-04-5.210302515E-04
5.333714516E-01 5.831033660E+00 1.367848543E-01

..... END OF SINGLE POINT GRADIENT .....
STEP CPU TIME = 0.00 TOTAL CPU TIME = 0.4 ( 0.0 MIN)
TOTAL WALL CLOCK TIME= 1.8 SECONDS, CPU UTILIZATION IS 25.00%
988365 WORDS OF DYNAMIC MEMORY USED
EXECUTION OF GAMESS TERMINATED NORMALLY Tue May 6 11:49:55 2014
DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.

----------------------------------------
CPU timing information for all processes
========================================
0: 0.368 + 0.41 = 0.410
----------------------------------------
ddikick.x: exited gracefully.
----- accounting info -----
Files used on the master node hp4 were:
-rw-r--r-- 1 root root 31662 May 6 10:26 .//t7.dat
-rw-r--r-- 1 root root 765 May 6 10:26 .//t7.F05
-rw-r--r-- 1 root root 4860432 May 6 10:26 .//t7.F08
-rw-r--r-- 1 root root 1570560 May 6 10:26 .//t7.F10
-rw-r--r-- 1 root root 765 May 6 10:26 .//t7.inp
-rw-r--r-- 1 root root 79100 May 6 10:26 .//t7.log
Tue May 6 11:49:58 CEST 2014
0.069u 0.046s 0:05.25 1.9% 0+0k 0+120io 0pf+0w
cozch
 
Posts: 6
Joined: Wed Apr 30, 2014 4:16 am

Re: NEDA analysis with NBO6.0(G09.D1)

Postby ericg » Tue May 06, 2014 2:52 pm

Your $DEL input [$DEL NEDA(2,6,7,8)(1,3,4,5) END $END] confuses NBO.

First, ensure that there is at least one space between "NEDA" and "(2,6,7,8)", and between "(2,6,7,8)" and "(1,3,4,5)".

Second, NBO analysis reveals only one molecular unit (BH3NH3, see the NBO summary table) but your NEDA input requests that the first fragment consist of molecular units 2, 6, 7, and 8, and that the second fragment consist of units 1, 3, 4, and 5. I'm sure that you mean that the first fragment consists of atoms 2, 6, 7, and 8, not molecular units, but this is not how default NEDA interprets the

You can specify fragments by atom, rather than by molecular unit, by switching to an NAO-based NEDA treatment:

$DEL NAO NEDA (2,6,7,8) (1,3,4,5) END $END

Simply add "NAO" before NEDA in the $DEL keylist.

The NAO- and NBO-based treatments of a molecular cluster will give identical results as long as the fragments are the same. For example, suppose that NBO analysis of the water dimer yields two molecular units (say, H1-O2-H3 and H4-O5-O6). The following then

$DEL
NAO NEDA (1,2,3) (4,5,6) END
NBO NEDA (1) (2) END ! "NBO" and "(1) (2)" are optional
$END

will perform two analyzes of the water dimer, first on a partitioning of the NAO Fock matrix, and second on a partitioning of the NBO Fock matrix.

Note that the "NBO" and "(1) (2)" of the second analysis are optional because NEDA is, by default, based on the NBO Fock matrix and each molecular unit is treated as a separate fragment.

Eric
ericg
 
Posts: 298
Joined: Sat Dec 29, 2012 9:31 am

Re: NEDA analysis with NBO6.0(G09.D1)

Postby cozch » Wed May 07, 2014 3:57 am

Thank you for your patient,

I have tried the $DEL NAO NEDA (1,2,3,4) (5,6,7,8) END $END, result still fail, there is no NEDA and the " Total unit" shows "1"

input

Code: Select all
$CONTRL SCFTYP=RHF RUNTYP=ENERGY $END
 $SYSTEM timlim=1 $END
 $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1  $END
 $NBO $END
 $DEL NAO NEDA (1,2,3,4) (5,6,7,8) END $END
 $DATA
NH3BH3
C1
 NITROGEN     7.0       -2.50839750    1.11207963    0.00000000
 HYDROGEN     1.0       -2.17507590    0.16926643    0.00000000
 HYDROGEN     1.0       -2.17505829    1.58348000    0.81649658
 HYDROGEN     1.0       -2.17505829    1.58348000   -0.81649658
 BORON        5.0       -4.79839750    1.11210814    0.00000000
 HYDROGEN     1.0       -5.19171883    2.07557900   -0.55625734
 HYDROGEN     1.0       -5.19174283    0.14864707   -0.55625733
 HYDROGEN     1.0       -5.19173083    1.11211304    1.11251467
 $END


output

Code: Select all
  31. RY ( 2) B  5             0.00077
   32. RY ( 3) B  5             0.00015
   33. RY ( 4) B  5             0.00002
   34. RY ( 5) B  5             0.00000
   35. RY ( 6) B  5             0.00000
   36. RY ( 7) B  5             0.00000
   37. RY ( 8) B  5             0.00000
   38. RY ( 9) B  5             0.00000
   39. RY (10) B  5             0.00000
   40. RY ( 1) H  6             0.00018
   41. RY ( 1) H  7             0.00018
   42. RY ( 1) H  8             0.00018
          -------------------------------
                 Total Lewis   17.98724  ( 99.9291%)
           Valence non-Lewis    0.00873  (  0.0485%)
           Rydberg non-Lewis    0.00402  (  0.0224%)
          -------------------------------
               Total unit  1   18.00000  (100.0000%)
              Charge unit  1    0.00000

 $CHOOSE
   BOND S 1 2 S 1 3 S 1 4 S 1 5 S 5 6 S 5 7 S 5 8 END
 $END

 Maximum scratch memory used by NBO was 107959 words
 ..... done with NBO analysis .....
 STEP CPU TIME =     0.06 TOTAL CPU TIME =        0.2 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        1.4 SECONDS, CPU UTILIZATION IS  14.58%
               580000  WORDS OF DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY Wed May  7 11:41:14 2014
 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.

 ----------------------------------------
 CPU timing information for all processes
 ========================================
 0: 0.149 + 0.43 = 0.193
 ----------------------------------------
 ddikick.x: exited gracefully.
----- accounting info -----



therefor I use $NBO NOBOND $END and $DEL NEDA(1,2,3,4) (5,6,7,8) END $END, to set the molecular unit according the atom, this time the total units are 8, but the NEDA still missing

input

Code: Select all
 $CONTRL SCFTYP=RHF RUNTYP=ENERGY $END
 $SYSTEM timlim=1 $END
 $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1  $END
 $NBO NOBOND $END
 $DEL NEDA(1,2,3,4) (5,6,7,8) END $END
 $DATA
NH3BH3
C1
 NITROGEN     7.0       -2.50839750    1.11207963    0.00000000
 HYDROGEN     1.0       -2.17507590    0.16926643    0.00000000
 HYDROGEN     1.0       -2.17505829    1.58348000    0.81649658
 HYDROGEN     1.0       -2.17505829    1.58348000   -0.81649658
 BORON        5.0       -4.79839750    1.11210814    0.00000000
 HYDROGEN     1.0       -5.19171883    2.07557900   -0.55625734
 HYDROGEN     1.0       -5.19174283    0.14864707   -0.55625733
 HYDROGEN     1.0       -5.19173083    1.11211304    1.11251467
 $END


output

Code: Select all
          -------------------------------
                 Total Lewis    1.10782  ( 99.9840%)
           Valence non-Lewis    0.00000  (  0.0000%)
           Rydberg non-Lewis    0.00018  (  0.0160%)
          -------------------------------
               Total unit  7    1.10800  (100.0000%)
              Charge unit  7   -0.10800

 Molecular unit  8  (H)
 ------ Lewis ---------------------------
    9. LP ( 1) H  8             1.10782
 ------ non-Lewis -----------------------
   42. RY ( 1) H  8             0.00018
          -------------------------------
                 Total Lewis    1.10782  ( 99.9840%)
           Valence non-Lewis    0.00000  (  0.0000%)
           Rydberg non-Lewis    0.00018  (  0.0160%)
          -------------------------------
               Total unit  8    1.10800  (100.0000%)
              Charge unit  8   -0.10800

 $CHOOSE
   LONE 1 4 6 1 7 1 8 1 END
 $END

 Maximum scratch memory used by NBO was 107959 words
 ..... done with NBO analysis .....
 STEP CPU TIME =     0.06 TOTAL CPU TIME =        0.2 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        1.4 SECONDS, CPU UTILIZATION IS  16.06%
               580000  WORDS OF DYNAMIC MEMORY USED
 EXECUTION OF GAMESS TERMINATED NORMALLY Wed May  7 11:56:40 2014
 DDI: 263624 bytes (0.3 MB / 0 MWords) used by master data server.

 ----------------------------------------
 CPU timing information for all processes
 ========================================
 0: 0.143 + 0.49 = 0.193
 ----------------------------------------
 ddikick.x: exited gracefully.
----- accounting info -----


Thank you ERIC.
cozch
 
Posts: 6
Joined: Wed Apr 30, 2014 4:16 am

Re: NEDA analysis with NBO6.0(G09.D1)

Postby ericg » Fri May 09, 2014 3:38 pm

This is odd behavior. I ran your calculation and it completed without issue.

You might try downloading an updated copy of the NBO6 distribution and reinstalling in GAMESS. Does that fix the problem?

Eric

Code: Select all
 $CHOOSE
   BOND S 1 2 S 1 3 S 1 4 S 1 5 S 5 6 S 5 7 S 5 8 END
 $END

 Maximum scratch memory used by NBO was 107959 words

 NEDA: Natural Energy Decomposition Analysis
 Deletion of the NAO Fock matrix elements between orbitals:
    1   2   3   4   5   6   7   8   9  10  11  12  13  14  15  16  17  18  19  20
   21
 and orbitals:
   22  23  24  25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40  41
   42

 Orbital occupancies:

       Orbital                         No deletions  This deletion    Change
 ------------------------------------------------------------------------------
    1.  N 1( 1s )                        1.99978        1.99980       0.00002
    2.  N 1( 2s )                        1.47327        1.51583       0.04257
    3.  N 1( 3s )                        0.00097        0.00114       0.00017
    4.  N 1( 4s )                        0.00000        0.00000       0.00000
    5.  N 1( 2px)                        1.76384        1.87111       0.10726
    6.  N 1( 3px)                        0.00538        0.00712       0.00174
    7.  N 1( 2py)                        1.40762        1.40883       0.00121
    8.  N 1( 3py)                        0.00141        0.00126      -0.00015
    9.  N 1( 2pz)                        1.40761        1.40882       0.00121
   10.  N 1( 3pz)                        0.00141        0.00126      -0.00015
   11.  N 1( 3d1)                        0.00226        0.00220      -0.00006
   12.  N 1( 3d2)                        0.00227        0.00221      -0.00006
   13.  N 1( 3d3)                        0.00142        0.00144       0.00002
   14.  N 1( 3d4)                        0.00086        0.00117       0.00031
   15.  N 1( 3d5)                        0.00123        0.00135       0.00012
   16.  H 2( 1s )                        0.59153        0.59184       0.00031
   17.  H 2( 2s )                        0.00030        0.00032       0.00002
   18.  H 3( 1s )                        0.59153        0.59183       0.00031
   19.  H 3( 2s )                        0.00030        0.00032       0.00002
   19.  H 3( 2s )                        0.00030        0.00032       0.00002
   20.  H 4( 1s )                        0.59153        0.59183       0.00031
   21.  H 4( 2s )                        0.00030        0.00032       0.00002
   22.  B 5( 1s )                        1.99869        1.99860      -0.00009
   23.  B 5( 2s )                        0.86451        0.85854      -0.00596
   24.  B 5( 3s )                        0.00015        0.00000      -0.00015
   25.  B 5( 4s )                        0.00000        0.00000       0.00000
   26.  B 5( 2px)                        0.17998        0.04244      -0.13753
   27.  B 5( 3px)                        0.00202        0.00096      -0.00106
   28.  B 5( 2py)                        0.88846        0.88848       0.00002
   29.  B 5( 3py)                        0.00077        0.00001      -0.00076
   30.  B 5( 2pz)                        0.88847        0.88849       0.00002
   31.  B 5( 3pz)                        0.00077        0.00001      -0.00076
   32.  B 5( 3d1)                        0.00077        0.00076      -0.00002
   33.  B 5( 3d2)                        0.00077        0.00076      -0.00002
   34.  B 5( 3d3)                        0.00225        0.00226       0.00001
   35.  B 5( 3d4)                        0.00155        0.00138      -0.00017
   36.  B 5( 3d5)                        0.00202        0.00197      -0.00005
   37.  H 6( 1s )                        1.10782        1.10497      -0.00285
   38.  H 6( 2s )                        0.00018        0.00014      -0.00004
   39.  H 7( 1s )                        1.10782        1.10497      -0.00285
   40.  H 7( 2s )                        0.00018        0.00014      -0.00004
   41.  H 8( 1s )                        1.10782        1.10498      -0.00285
   42.  H 8( 2s )                        0.00018        0.00014      -0.00004

 NEXT STEP:  Perform one SCF cycle to evaluate the energy of the new density
             matrix constructed from the deleted NAO Fock matrix.

 ------------------------------------------------------------------------------

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV=  1.00E-05

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE     ORB. GRAD
   1  0  0      -82.4874273897   -82.4874273897   0.106275558   0.000000000

 SCF IS UNCONVERGED, TOO MANY ITERATIONS
     TIME TO FORM FOCK OPERATORS=       0.0 SECONDS (       0.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL RHF ENERGY IS        0.0000000000 AFTER   1 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     0.09 TOTAL CPU TIME =        0.2 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.2 SECONDS, CPU UTILIZATION IS 104.76%

 ------------------------------------------------------------------------------
   Energy of deletion :        -82.487427390
     Total SCF energy :        -82.574371493
                          -------------------
        Energy change :          0.086944 a.u.,          54.558 kcal/mol
 ------------------------------------------------------------------------------


 --------------
  Fragment  1:
 --------------

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        0.2 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.2 SECONDS, CPU UTILIZATION IS 104.55%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV=  1.00E-05

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE     ORB. GRAD
   1  0  0      -56.0972963357   -56.0972963357   0.081883315   0.000000000
          ---------------START SECOND ORDER SCF---------------
   2  1  0      -56.1803825824    -0.0830862467   0.056262743   0.019302768
   3  2  0      -56.1852372618    -0.0048546794   0.018665181   0.008190070
   4  3  0      -56.1859110959    -0.0006738341   0.003471309   0.001676792
   5  4  0      -56.1859377016    -0.0000266057   0.001651552   0.000410875
   6  5  0      -56.1859394379    -0.0000017362   0.000266755   0.000077514
   7  6  0      -56.1859394775    -0.0000000396   0.000070677   0.000016699
   8  7  0      -56.1859394806    -0.0000000032   0.000013120   0.000004313
   9  8  0      -56.1859394808    -0.0000000002   0.000005869   0.000001955
  10  9  0      -56.1859394808    -0.0000000000   0.000000526   0.000000238

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       0.0 SECONDS (       0.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL RHF ENERGY IS      -56.1859394808 AFTER  10 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     0.04 TOTAL CPU TIME =        0.3 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.3 SECONDS, CPU UTILIZATION IS 100.00%
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        0.3 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.3 SECONDS, CPU UTILIZATION IS 100.00%

 Dipole (def):    1.5681(x),   0.0000(y),   0.0000(z);   1.5681(tot) Debye
 Dipole  (cp):    1.8614(x),   0.0000(y),   0.0000(z);   1.8614(tot) Debye
 Dipole (ind):   -0.2933(x),   0.0000(y),   0.0000(z);   0.2933(tot) Debye


 --------------
  Fragment  2:
 --------------

 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.01 TOTAL CPU TIME =        0.3 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.3 SECONDS, CPU UTILIZATION IS 100.00%

          --------------------------
                 RHF SCF CALCULATION
          --------------------------
     DENSITY MATRIX CONV=  1.00E-05

 ITER EX DEM     TOTAL ENERGY        E CHANGE  DENSITY CHANGE     ORB. GRAD
   1  0  0      -26.3286246899   -26.3286246899   0.035474039   0.000000000
          ---------------START SECOND ORDER SCF---------------
   2  1  0      -26.3499831525    -0.0213584625   0.007976916   0.006443362
   3  2  0      -26.3502958191    -0.0003126666   0.002740870   0.002151004
   4  3  0      -26.3503203832    -0.0000245641   0.000177032   0.000286582
   5  4  0      -26.3503208466    -0.0000004634   0.000125054   0.000054460
   6  5  0      -26.3503208819    -0.0000000353   0.000024682   0.000008227
   7  6  0      -26.3503208824    -0.0000000005   0.000005813   0.000001729
   8  7  0      -26.3503208824    -0.0000000000   0.000000366   0.000000141

          -----------------
          DENSITY CONVERGED
          -----------------
     TIME TO FORM FOCK OPERATORS=       0.0 SECONDS (       0.0 SEC/ITER)
     TIME TO SOLVE SCF EQUATIONS=       0.0 SECONDS (       0.0 SEC/ITER)

 FINAL RHF ENERGY IS      -26.3503208824 AFTER   8 ITERATIONS
 ...... END OF RHF CALCULATION ......
 STEP CPU TIME =     0.03 TOTAL CPU TIME =        0.3 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.3 SECONDS, CPU UTILIZATION IS  96.88%
 ...... END OF ONE-ELECTRON INTEGRALS ......
 STEP CPU TIME =     0.00 TOTAL CPU TIME =        0.3 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.3 SECONDS, CPU UTILIZATION IS  96.88%

 Dipole (def):    1.5742(x),   0.0000(y),   0.0000(z);   1.5742(tot) Debye
 Dipole  (cp):    1.0268(x),   0.0000(y),   0.0000(z);   1.0268(tot) Debye
 Dipole (ind):    0.5473(x),   0.0000(y),   0.0000(z);   0.5473(tot) Debye


 Natural Energy Decomposition Analysis (Summary):

                                                            Component
                    Energy(wfn)        Energy(wfn)          (kcal/mol)
 ------------------------------------------------------------------------------
 H6BN            -82.5743715(scf)   -82.4874274(loc)      CT =   -54.56
                                                          ES =   -25.63
                                                         POL =    -8.99
                                                          EX =    -3.98
 1. H3N          -56.0972963(def)   -56.1859395(cp)  DEF(SE) =    55.62(   0.63)
 2. H3B          -26.3286247(def)   -26.3503209(cp)  DEF(SE) =    13.61(   3.52)
                                                              ---------
                                                           E =   -23.92


 Electrical (ES+POL+SE) :     -30.46
   Charge Transfer (CT) :     -54.56
       Core (EX+DEF-SE) :      61.10
                        ------------
  Total Interaction (E) :     -23.92

 ..... done with NBO analysis .....
 STEP CPU TIME =     0.04 TOTAL CPU TIME =        0.3 (    0.0 MIN)
 TOTAL WALL CLOCK TIME=        0.3 SECONDS, CPU UTILIZATION IS 100.00%
ericg
 
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Joined: Sat Dec 29, 2012 9:31 am


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