Date: Fri, 12 May 1995 15:40:35 -0400
From: mfrancl (Francl Michelle M)
To: srusso
Subject: chelp.output
X-UIDL: 800307735.008
A matrix
2.0384 2.0209 1.9131 1.9640 1.7143 2.1273 1.9097 2.0422 1.6777 1.6449 1.6172 0.5000
2.0209 2.0980 2.0094 2.0733 1.8437 2.0472 1.9046 2.0072 1.8263 1.7766 1.7294 0.5000
1.9131 2.0094 1.9952 1.9392 1.7622 1.9758 1.7905 1.8657 1.7828 1.7164 1.6282 0.5000
1.9640 2.0733 1.9392 2.1487 1.9125 1.9059 1.8866 1.9730 1.8682 1.8201 1.8443 0.5000
1.7143 1.8437 1.7622 1.9125 1.7659 1.6638 1.6466 1.7071 1.7570 1.6908 1.7121 0.5000
2.1273 2.0472 1.9758 1.9059 1.6638 2.3642 1.9590 2.0790 1.6396 1.6064 1.5502 0.5000
1.9097 1.9046 1.7905 1.8866 1.6466 1.9590 1.8478 1.8827 1.6280 1.5509 1.5675 0.5000
2.0422 2.0072 1.8657 1.9730 1.7071 2.0790 1.8827 2.1391 1.6317 1.6540 1.6225 0.5000
1.6777 1.8263 1.7828 1.8682 1.7570 1.6396 1.6280 1.6317 1.8308 1.6590 1.6730 0.5000
1.6449 1.7766 1.7164 1.8201 1.6908 1.6064 1.5509 1.6540 1.6590 1.6739 1.6130 0.5000
1.6172 1.7294 1.6282 1.8443 1.7121 1.5502 1.5675 1.6225 1.6730 1.6130 1.7287 0.5000
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000
1 -1.0830624955449204E-02
2 -2.3452675983712394E-02
3 -3.8835342328137777E-02
4 -2.3138789465898699E-02
5 -1.9675329321543131E-02
6 -6.9812047488581816E-03
7 -1.3601323383281083E-02
8 -1.0331347074440584E-03
9 -2.2920615829164354E-02
10 -2.0149314226280363E-02
11 -1.3223057512296660E-02
col vectr y -1.0830624955449204E-02 -2.3452675983712394E-02
-3.8835342328137777E-02 -2.3138789465898699E-02 -1.9675329321543131E-02 -6.9812047488581816E-03 -1.3601323383281083E-02 -1.0331347074440584E-03 -2.2920615829164354E-02 -2.0149314226280363E-02 -1.3223057512296660E-02
0.0000000000000000E+00
A inverse
1541.8382 -571.1881 75.5195 -20.2364 549.2144 -368.3797 -400.9046 -401.1232 -112.7698 -112.3738 -179.5966 -0.9113
-571.1881 437.7910 -120.8130 -74.8731 -391.0792 118.0032 144.1986 126.0222 86.1921 96.7269
149.0193 -0.2884
75.5195 -120.8130 58.3919 30.2796 95.5626 -17.0593 -17.0275 -9.2520 -28.9766 -33.4803 -33.1449 0.2001
-20.2364 -74.8731 30.2796 201.1917 -615.7034 20.9858 -12.1652 1.2430 162.1857 167.5296 139.5627 -2.3225
549.2144 -391.0792 95.5626 -615.7034 3307.7253 -135.7553 -84.8646 -87.5692 -847.7272 -904.2004 -885.6030 -1.7649
-368.3797 118.0032 -17.0593 20.9858 -135.7553 97.6138 89.8997 94.4545 31.1222 29.5145
39.6005 -0.4536
-400.9046 144.1986 -17.0275 -12.1652 -84.8646 89.8997 119.9678 102.8494 10.6799 17.0957
30.2708 2.3688
-401.1232 126.0222 -9.2520 1.2430 -87.5692 94.4545 102.8494 114.6322 18.1343 10.6153
29.9934 0.5146
-112.7698 86.1921 -28.9766 162.1857 -847.7272 31.1222 10.6799 18.1343 229.6567 231.1007
220.4019 0.3445
-112.3738 96.7269 -33.4803 167.5296 -904.2004 29.5145 17.0957 10.6153 231.1007 262.7632
234.7086 2.0633
-179.5966 149.0193 -33.1449 139.5627 -885.6030 39.6005 30.2708 29.9934 220.4019 234.7086
254.7872 1.2495
-1.8225 -0.5768 0.4001 -4.6450 -3.5299 -0.9071 4.7375 1.0293 0.6890 4.1266
2.4989 -1.9152
Charges:
1 6 -0.9109317529721412
2 6 1.227508827741689
3 8 -0.6957711161710398
4 8 -0.6627133224077737
5 6 0.2306631449846641
6 1 0.2367597232141143
7 1 0.2175852643446850
8 1 0.2394830073962005
9 1 3.5731892987484581E-02
10 1 1.8230890747771066E-02
11 1 6.3453440134348504E-02
sum of squares 2.0795092233098060E-04
s y/x 1.4566908344088744E-03
rms, % 0.9049010176033537 24.60728308167231
Charges from Electrostatic Potentials
CHELP
methyl acetate 100 points VdW factor of 1.0, range 1-2
checkpoint file: methylacetate.arc
MOLECULAR GEOMETRY
Atomic Number X Y Z
6 -1.0035107 0.0000000 -3.3968938
6 0.3541665 0.0000000 -0.9073338
8 2.6024839 0.0000000 -0.5695378
8 -1.3207678 0.0000000 1.0263139
6 -0.3270291 0.0000000 3.5849183
1 0.3503035 0.0000000 -4.9194621
1 -2.2043021 1.6522900 -3.5123773
1 -2.2043021 -1.6522900 -3.5123773
1 0.8122176 1.6613174 3.9052603
1 0.8122176 -1.6613174 3.9052603
1 -1.9616231 0.0000000 4.7953436
The total charge is constrained to: 0
Dipole moment constrained to: x= 0.00000 y= 0.00000 z= 0.00000
NET CHARGES
Atomic number Charge
6 -0.9109
6 1.2275
8 -0.6958
8 -0.6627
6 0.2307
1 0.2368
1 0.2176
1 0.2395
1 0.0357
1 0.0182
1 0.0635
Fit to electrostatic potential at 100 points
Root mean square deviation is 0.90 kcal/mole
|
