Disabling Symmetry II

[seth carlton olsen]

	I have included a job below that does not seem recognize the
'nosym' command (it doesn't mention the disabling of symmetry in the
output):

***anion 
memory,15,m 
file,1,a2ex.int,new 
file,2,a2ex.wfn,new
basis=dzp 
geomtyp=xyz 
geometry={nosym; 
21 
anion 
H,4.418131843,-1.138721853, 0.051255551 
H, 4.264339139, 1.404894735,-0.104088897 
C,-0.396193228, 0.911431206,-0.160974690 
C, 0.541691376,-2.776197552, 0.078609747 
N,-1.144786098,-4.549697884, 0.153618288 
O,-4.280321237,-1.559377677,-0.085235444 
C,-2.576851015, 0.190394947,-0.158690858 
N, 1.424893952,-0.026350050,-0.070674000 
C, 2.157917393, 1.218944224,-0.132087971 
H, 3.489164154,-0.585947040, 0.000941898 
C, 0.042676502,-0.080605725,-0.093160601
C,-0.868413811,-1.135962410,-0.046520025 
H,-0.510039182,-2.526047438, 0.044173600 
C,-1.437419513,-3.507525212, 0.085632956
H,-2.875535278,-3.227568058, 0.042556322
C,-3.225943491,-1.809636335,-0.049792587
C,-2.273666019,-0.851292361,-0.089844735 
H, 3.477582231, 0.790900650,-0.082259476 
C, 2.329983714,-1.100181572, 0.010763198 
H, 1.817605296, 2.387956735,-0.208581960 
O,-3.723512970,-4.118806158, 0.081341065 
}
gdirect 
hf 
sym,-1 
wf,98,1,0
casscf;occ,50;closed,48;state,2;noextra
casscf;occ,51;closed,47;state,2;noextra
casscf;occ,52;closed,46;state,2;noextra
 ---


	Curiously, the following job, which differs from the former only
in the labeling of the atoms and their
coordinates, DOES seem to recognize the command.  The input deck was
generated by taking the first 21 atoms of the cartesian caffeine structure
(an example in the Molpro Manual), and making minor adjustments to the
coordinate input (insertion of commas, etc.) so as to best mimic the
above input deck.

***anion,test deck 
memory,15,m 
file,1,a2ex.int,new 
file,2,a2ex.wfn,new
basis=dzp 
geomtyp=xyz 
geometry={nosym; 
21 
anion 
C, 0.8423320060,-0.3654865620, 0.0000000000 
C,-0.2841017540,-1.1961236000, 0.0000000000 
N, 2.0294818880,-1.1042264700, 0.0000000000 
N, 0.0774743850,-2.5357317920, 0.0000000000 
N,-1.6472646000,-0.6177952290, 0.0000000000 
C, 1.4531962870,-2.3678913120, 0.0000000000 
C, 0.6373131870, 1.1735112670, 0.0000000000 
C,-1.7812691930, 0.7688916330, 0.0000000000
N,-0.6771444680, 1.6306355000, 0.0000000000 
O, 1.6106752160, 1.9349693060, 0.0000000000 
O,-2.9202890400, 1.2510058880, 0.0000000000 
C,-0.9202462430, 3.1094501020, 0.0000000000 
C,-2.8623938560,-1.4824503660, 0.0000000000 
C, 3.4552156930,-0.6811094280, 0.0000000000 
H, 2.0878150460,-3.2451913360, 0.0000000000 
H,-1.4989252090, 3.4222116470,-0.8897886280 
H,-1.4989252090, 3.4222116470, 0.8897886280 
H, 0.0071905670, 3.7148499490, 0.0000000000
H,-3.4903070930,-1.2888938190,-0.8907763360 
H,-3.4903070930,-1.2888938190, 0.8907763360 
H,-2.6289534570,-2.5638654230, 0.0000000000 
} 
gdirect 
hf
sym,-1 
wf,98,1,0 
casscf;occ,50;closed,48;state,2;noextra
casscf;occ,51;closed,47;state,2;noextra
casscf;occ,52;closed,46;state,2;noextra 
---


	I've been trying to figure out at what point the command stops
working as you change the test deck into the first deck, and all that I
can determine is that as soon as you change the atom names and
coordinates, the command is no longer recognized.  I'll write again if I
determine anything more.  Any help or insight into the problem will be
greatly appreciated.

Seth Olsen