Subject: PROBLEM WITH A PES SCAN

From: "E. Lewars" <[email-masked]>
Date: Thu, 16 Mar 1995 12:12:04 -0500

Dear Netters:
Can anyone see why the Gaussian 92 job (1) below fails while (2) works?
Thanks
E. Lewars

Doesn't work:
(1)

# am1 Scan

Potential surface scan on H2O; O2H1:initial+10 values; A321:initial+10 values.
11 H3O1, 11 A312 values: 121 points. HOH angle=2(A312),90-->190; HO .95--> 1.05

 0 1
O1
X2  O1  1.
H3  O1  H3O1  X2  A312
H4  O1  H3O1  X2  A312  H3  180.

H3O1   0.95 10   0.01
A312  45.0  10   5.0
---------------------------

tail end of output:
                                 .
                                 .
                                 .
                                 .
                  Z-Matrix orientation:
 ----------------------------------------------------------
 Center     Atomic              Coordinates (Angstroms)
 Number     Number             X           Y           Z
 ----------------------------------------------------------
    1          8            .000000     .000000     .000000
    2         -1            .000000     .000000    1.000000
    3          1            .950000     .000000     .000000
    4          1           -.950000     .000000     .000000
 ----------------------------------------------------------
                    Distance matrix (angstroms):
              1          2          3          4        
  1  O     .000000
  2  X    1.000000    .000000
  3  H     .950000   1.379311    .000000
  4  H     .950000   1.379311   1.900000    .000000
                           Interatomic angles:
       X2-O1-H3= 90.           X2-O1-H4= 90.           H3-O1-H4=180.    
 STOICHIOMETRY    H2O
 FRAMEWORK GROUP  D*H[O(O),C*(H.H)]
 DEG. OF FREEDOM    1
 FULL POINT GROUP                 D*H     NOP  8
0Omega: Change in point group or standard orientation.

 Error termination in Lnk1e.

 Signal 11: segmentation violation 

PROCEDURE TRACEBACK: 

( 0)  0x80b9fdf0   a_c_t + 0x84  [/usr/lib/pa1.1/libcl.sl]
( 1)  0x0002e38c   HPPAC_ldiv + 0x7f46ad24  [/usr/lib/pa1.1/libcl.sl]
( 2)  0x400363a0   blas_$$dgemm_pcxt + 0x3fff57e8  [/g92/l202.exe]
Stack_Trace: error while unwinding stack
--------------------------------------------------

Works:
(2)

# am1 Scan

Potential surface scan on H2O; 2 HO steps of .05 each
2 A312 steps of 25 each; HOH angle=2(A312), 90-->190.  3X3=9 points

 0 1
O1
X2  O1  1.
H3  O1  H3O1  X2  A312
H4  O1  H3O1  X2  A312  H3  180.

H3O1   0.95  2   0.05
A312  45.0   2  25.0