Subject: NBO Vs geometry optimization

From: "V.Venkatesan" <[email-masked]>
Date: Sat, 16 Mar 2002 16:37:55 -0500 (GMT)

HELLO FRIENDS
     I HAVE TRIED TO OPTIMIZE GEOMETRY COUPLED WITH NBO 'NOSTAR' OPTION IN
G94W PACKAGE. I GOT THE FOLLOWING PART  MESSAGE FROM OUTPUT:
NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-
 NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH
 NUMERICALLY ESTIMATING GRADIENTS
 ITERATION   0 VARIABLE 24 STEP  1
WHAT IT MEANS?
FURTHER,THE GIVEN INTIAL Z-MATRIX HAVE NO CHANGE WITH THE FURTHER GIVEN
Z-MATRIX.IS IT REALLY DOING THE OPTIMIZATION ?. ALSO NOT SHOWN THE
FOLLOWING TYPE MESSAGE AS USUALLY SHOWN IN OPTIMIZATION WITHOUT NBO :
    Item               Value     Threshold  Converged?
 Maximum Force             .017972      .000450     NO 
 RMS     Force             .006380      .000300     NO 
 Maximum Displacement      .097206      .001800     NO 
 RMS     Displacement      .026992      .001200     NO 
 Predicted change in Energy=-2.108236E-03
 
MY FORMAT OF INPUT:
    %MEM=8000000
%CHK=E:\ch2ome2\opt\tghndo1.chk
#N HF/6-31++G**   POP=NBODEL  OPT 
0,1
---------
--------------
$NBO $END
$DEL
   NOSTAR
$END   

CAN YOU HELP FOR THIS PURPOSE?
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NAME:V.VENKATESAN
ADDRESS:MATERIALS CHEMISTRY DIVISION
        RADIOCHEMICAL LABORATORY
        INDIRA GANDHI CENTRE FOR ATOMIC RESEACH 
        KALPAKKAM-603102
        TAMILNADU
        INDIA 
E-MAIL ID:[email-masked]
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