Subject: PM3, AM1 ON AMINONITROCUBANE: MY RESULTS

From: "E. Lewars" <[email-masked]>
Date: Tue, 9 Jul 1996 17:04:23 -0400 (EDT)

1996 July 9

Regarding the recent discussion about imaginary freqs in the MOPAC-optimized
structure of 1-amino-2-nitrocubane, I offer without comment these PM3 and AM1
calcs.

E. Lewars
=========================

    PM3 calc, using as input AM1 geom:
------------------
SPARTAN SEMIEMPIRICAL PROGRAM:  SGI/R4K  Release 3.1.7                         

  Input: AM1 geom

  Calculation started: Tue Jul  9 07:57:25 1996

  Run type: Geometry optimization
            Numerical Frequency
  Model: RHF/PM3      <----------NOTE: PM3
  Number of shells:  32
    20 S shells
    12 P shells
  Number of basis functions:  56
  Number of electrons:  62
  Use of molecular symmetry disabled
  Molecular charge:   0
  Spin multiplicity:  1

               Cartesian Coordinates (Angstroms)
    Atom         X             Y             Z     
    ----   ------------- ------------- -------------

    C   1     1.4920254    -0.3862454     1.3919373
    C   2     1.4701141    -0.3566347    -0.1846052
    C   3     1.3601520     1.2151064    -0.1532697
    C   4    -0.1045201    -0.4717504    -0.1533913
    C   5    -0.2323173     1.1205998    -0.1372538
    H   6    -0.6558653    -1.1821851     2.0452907
    N   7    -1.0779290     1.8403275    -0.9789054
    H   8     2.1119930    -0.9391950    -0.8412966
    N   9    -0.9226124    -1.3504394    -0.9992257
    H  10    -0.8446227     1.6358904     2.1208725
    H  11     1.9309566     1.8900806    -0.7851227
    H  12     1.9719843     1.8455144     2.0487568
    C  13    -0.0805333    -0.4946004     1.4303651
    C  14     1.3787689     1.1871551     1.4200594
    C  15    -0.1898007     1.0745031     1.4604920
    H  16     2.1707815    -0.9833614     1.9945656
    H  17    -1.9265204     1.3474946    -1.1827821
    H  18    -1.2609227     2.7605234    -0.6355963
    O  19    -0.4467511    -2.3620204    -1.4388093
    O  20    -2.0604149    -1.0295770    -1.2316624

  Point Group = C1  Order =  1 Nsymop =  1
  This system has  54 degrees of freedom

  Initial Hessian option
  Hessian will be taken from archive file

  Guess from Archive

Cycle no:   1 Heat of formation =   107.624  rmsG = 0.0108 rmsD = 0.0205

Cycle no:   2 Heat of formation =   105.054  rmsG = 0.0025 rmsD = 0.0205

Cycle no:   3 Heat of formation =   104.771  rmsG = 0.0025 rmsD = 0.0205

Cycle no:   4 Heat of formation =   104.964  rmsG = 0.0024 rmsD = 0.0205

                      SNIP, SNIP!

Cycle no:  50 Heat of formation =   103.757  rmsG = 0.0001 rmsD = 0.0003

Cycle no:  51 Heat of formation =   103.757  rmsG = 0.0001 rmsD = 0.0002

Cycle no:  52 Heat of formation =   103.757  rmsG = 0.0000 rmsD = 0.0005

Cycle no:  53 Heat of formation =   103.757  rmsG = 0.0000 rmsD = 0.0001

     Convergence on Energy - difference below   0.5000D-03 kcal/mol

Cycle no:  54 Heat of formation =   103.757  rmsG = 0.0000 rmsD = 0.0000

IP: AM1                                                                        

               Cartesian Coordinates (Angstroms)
    Atom         X             Y             Z     
    ----   ------------- ------------- -------------

    C   1     1.4509175    -0.3756760     1.4168502
    C   2     1.4538133    -0.3521242    -0.1510599
    C   3     1.3100708     1.2076034    -0.1299377
    C   4    -0.1109076    -0.5109659    -0.1515638
    C   5    -0.2580860     1.0782743    -0.1311898
    H   6    -0.6868520    -1.2113587     2.0349506
    N   7    -1.1719647     1.7664629    -0.9912841
    H   8     2.1304176    -0.9115750    -0.7972266
    N   9    -0.8882047    -1.4339514    -1.0207611
    H  10    -0.9391828     1.5930777     2.0876832
    H  11     1.8823601     1.8959335    -0.7508466
    H  12     1.8742565     1.8606621     2.0758698
    C  13    -0.1107225    -0.5189151     1.4212472
    C  14     1.3059583     1.1856674     1.4387608
    C  15    -0.2556948     1.0400132     1.4446893
    H  16     2.1348091    -0.9530335     2.0362927
    H  17    -1.9454254     2.1072042    -0.4642260
    H  18    -0.7046342     2.5131862    -1.4560221
    O  19    -0.3998332    -1.8166537    -2.0648324
    O  20    -1.9871293    -1.8026454    -0.6569747

  Heat of Formation:      103.757 kcal/mol

  Estimating Force Constant matrix by central-differences

  Hessian Estimation Complete

 Normal Modes and Vibrational Frequencies (cm-1)

              18.49                  92.22                 152.03
                A                      A                      A 
         X      Y      Z        X      Y      Z        X      Y      Z
   1  -0.077 -0.007  0.080    0.030  0.001 -0.033    0.118  0.108  0.130
   2  -0.007 -0.069  0.078    0.004  0.029 -0.033    0.137 -0.030  0.126
   3   0.060 -0.064  0.011   -0.019  0.023 -0.002   -0.004 -0.030  0.000
   4  -0.012 -0.006  0.017    0.011 -0.002 -0.011    0.148 -0.143  0.113
   5   0.049  0.008 -0.047   -0.030  0.009  0.035    0.013 -0.181 -0.006
   6  -0.041  0.031  0.005    0.015 -0.012 -0.004    0.057 -0.019  0.045
   7   0.051 -0.010 -0.062   -0.209 -0.036  0.192   -0.107 -0.555 -0.170
   8   0.000 -0.034  0.038    0.002  0.015 -0.015    0.057 -0.008  0.054
   9  -0.009  0.001  0.010    0.013  0.003 -0.013   -0.018  0.129 -0.011
  10  -0.008  0.036 -0.033   -0.001 -0.013  0.007   -0.024 -0.020 -0.019
  11   0.034 -0.033  0.003   -0.011  0.012  0.001   -0.017 -0.008 -0.014
  12  -0.003  0.000  0.003    0.001 -0.001 -0.001   -0.032  0.059 -0.013
  13  -0.083  0.058  0.015    0.033 -0.026 -0.013    0.132 -0.051  0.113
  14  -0.011 -0.001  0.011    0.005 -0.002 -0.004   -0.032  0.096  0.002
  15  -0.019  0.066 -0.055    0.004 -0.026  0.013   -0.019 -0.052 -0.007
  16  -0.037 -0.003  0.038    0.015  0.001 -0.016    0.048  0.067  0.055
  17   0.164  0.265  0.031    0.269  0.520  0.185   -0.046 -0.153 -0.069
  18   0.085 -0.197 -0.257    0.062 -0.396 -0.451   -0.066 -0.157 -0.096
  19  -0.238  0.479 -0.273    0.161 -0.207  0.124   -0.175  0.309 -0.144
  20   0.237 -0.474  0.272   -0.100  0.200 -0.175   -0.128  0.393 -0.080

             167.12                 289.53                 309.70
                A                      A                      A 
         X      Y      Z        X      Y      Z        X      Y      Z
   1  -0.015  0.001  0.033   -0.147 -0.004  0.156    0.130  0.252  0.140
   2  -0.172 -0.200  0.042    0.130 -0.120  0.148    0.094 -0.073  0.136
   3  -0.016 -0.188 -0.187    0.193 -0.096 -0.041   -0.098 -0.098 -0.123
   4  -0.185 -0.029  0.203    0.142  0.003 -0.138    0.072 -0.242  0.075
   5  -0.038 -0.018  0.042    0.149  0.008 -0.156   -0.054 -0.210 -0.045
   6  -0.016  0.093  0.106   -0.102  0.059 -0.057    0.094 -0.033  0.065
   7  -0.167 -0.056  0.150   -0.380  0.000  0.393    0.193  0.405  0.192
   8  -0.088 -0.108  0.014    0.068 -0.065  0.101    0.055 -0.032  0.078
   9  -0.008  0.011  0.002    0.114 -0.003 -0.112   -0.017 -0.159 -0.026
  10   0.095  0.107  0.018   -0.007  0.065 -0.093   -0.070 -0.050 -0.043
  11  -0.007 -0.100 -0.106    0.093 -0.058 -0.009   -0.055 -0.045 -0.080
  12   0.101  0.014 -0.102   -0.007  0.006 -0.002   -0.085  0.141 -0.075
  13  -0.042  0.167  0.210   -0.152  0.113 -0.111    0.159 -0.074  0.116
  14   0.182  0.023 -0.180    0.004  0.013 -0.020   -0.141  0.230 -0.121
  15   0.170  0.196  0.041    0.013  0.112 -0.195   -0.111 -0.104 -0.074
  16  -0.006  0.002  0.013   -0.093 -0.003  0.099    0.073  0.153  0.077
  17  -0.053 -0.064  0.060   -0.046 -0.091  0.250    0.095  0.145  0.092
  18  -0.080  0.020  0.061   -0.224  0.066  0.092    0.145  0.108  0.141
  19   0.342  0.278  0.059   -0.110 -0.166 -0.169   -0.156 -0.031 -0.146
  20  -0.065 -0.185 -0.394    0.151  0.150  0.120   -0.116 -0.019 -0.164

                          SNIP, SNIP!

            3152.75                3155.22                3160.69
                A                      A                      A 
         X      Y      Z        X      Y      Z        X      Y      Z
   1   0.012 -0.008  0.007   -0.059  0.047 -0.054   -0.124  0.106 -0.112
   2  -0.024  0.019  0.023    0.010 -0.006 -0.009    0.005 -0.006 -0.008
   3  -0.120 -0.147  0.131    0.074  0.085 -0.080   -0.009 -0.014  0.014
   4   0.002  0.001 -0.002   -0.001 -0.005 -0.002    0.003  0.001  0.003
   5  -0.001 -0.001  0.001   -0.001  0.002  0.000   -0.003  0.000 -0.003
   6   0.037  0.046 -0.040    0.044  0.056 -0.048    0.015  0.019 -0.018
   7  -0.001  0.000  0.001    0.000  0.000  0.001    0.000  0.000  0.000
   8   0.078 -0.066 -0.074   -0.031  0.026  0.029   -0.019  0.016  0.017
   9   0.000  0.000  0.000    0.000  0.000  0.000    0.000  0.000  0.000
  10   0.331 -0.268 -0.312    0.462 -0.375 -0.437   -0.044  0.037  0.043
  11   0.414  0.496 -0.446   -0.243 -0.291  0.262    0.034  0.040 -0.035
  12  -0.022 -0.025 -0.022    0.108  0.130  0.122   -0.356 -0.422 -0.399
  13  -0.011 -0.013  0.012   -0.014 -0.015  0.015   -0.007 -0.008  0.004
  14   0.005  0.007  0.007   -0.032 -0.036 -0.035    0.105  0.125  0.117
  15  -0.095  0.080  0.089   -0.138  0.110  0.130    0.017 -0.012 -0.012
  16  -0.036  0.030 -0.032    0.208 -0.176  0.189    0.419 -0.353  0.380
  17   0.001  0.000  0.000    0.002  0.000  0.000    0.000  0.000  0.000
  18   0.000  0.002 -0.001    0.000 -0.001  0.001    0.000  0.000  0.000
  19   0.000  0.000  0.000    0.000  0.000  0.000    0.000  0.000  0.000
  20   0.000  0.000  0.000    0.000  0.000  0.000    0.000  0.000  0.000

            3165.59                3410.79                3534.20
                A                      A                      A 
         X      Y      Z        X      Y      Z        X      Y      Z
   1  -0.114  0.096 -0.103    0.000  0.000  0.000    0.000  0.000  0.000
   2  -0.032  0.028  0.032    0.000  0.000  0.000    0.000  0.000  0.000
   3  -0.039 -0.048  0.044    0.001  0.000  0.000    0.000  0.000  0.000
   4   0.004  0.004  0.005    0.000  0.000  0.000    0.000 -0.001  0.000
   5   0.004 -0.003  0.004    0.001  0.000 -0.001    0.001 -0.001  0.001
   6  -0.089 -0.107  0.095    0.000  0.000  0.000    0.000  0.000  0.000
   7   0.000  0.000  0.000   -0.226 -0.073  0.181   -0.051  0.177  0.007
   8   0.100 -0.083 -0.096    0.000  0.000  0.000    0.000  0.000  0.000
   9  -0.001 -0.001 -0.001    0.000  0.000  0.000    0.000  0.000  0.000
  10  -0.163  0.132  0.153   -0.002  0.001  0.000   -0.001  0.001  0.000
  11   0.125  0.150 -0.136    0.000 -0.002  0.002    0.000  0.001 -0.001
  12   0.323  0.384  0.362    0.000  0.000  0.000    0.000  0.000  0.000
  13   0.030  0.036 -0.030    0.000  0.000  0.000    0.000  0.000  0.000
  14  -0.098 -0.116 -0.110    0.000  0.000  0.000    0.000  0.000  0.000
  15   0.052 -0.042 -0.048    0.000  0.000 -0.001    0.000  0.000  0.000
  16   0.373 -0.316  0.338    0.000  0.000  0.000    0.000  0.000  0.000
  17  -0.001  0.000  0.000    0.527 -0.233 -0.355    0.551 -0.179 -0.380
  18   0.000  0.000 -0.001    0.312  0.506 -0.315   -0.363 -0.481  0.351
  19   0.000  0.000  0.000    0.000  0.000  0.000    0.000  0.000  0.000
  20   0.000  0.000  0.000    0.000  0.000  0.000    0.000  0.000  0.000

    ** Archive file written to unit 12 **

  Total Cpu time:        7 mins.  2.33 secs.
  Total Wall time:      14 mins. 57.43 secs.

  Calculation finished: Tue Jul  9 08:12:23 1996

SPARTAN PROPERTIES PACKAGE:  SGI  Release 3.1.6                                

Input: AM1 geom

  Model: RHF     /PM3            
  Number of shells:  32
    20 S shells
    12 P shells
  Number of basis functions:  56
  Use of molecular symmetry disabled
  Molecular charge:   0
  Spin multiplicity:  1

              Cartesian Coordinates (Angstroms)
    Atom        X             Y             Z     
    ----  ------------- ------------- -------------

    C  1     1.4509176    -0.3756760     1.4168502
    C  2     1.4538133    -0.3521242    -0.1510599
    C  3     1.3100708     1.2076035    -0.1299377
    C  4    -0.1109076    -0.5109660    -0.1515638
    C  5    -0.2580860     1.0782743    -0.1311898
    H  6    -0.6868521    -1.2113587     2.0349506
    N  7    -1.1719647     1.7664629    -0.9912841
    H  8     2.1304176    -0.9115751    -0.7972266
    N  9    -0.8882047    -1.4339514    -1.0207611
    H 10    -0.9391829     1.5930777     2.0876832
    H 11     1.8823601     1.8959335    -0.7508465
    H 12     1.8742565     1.8606622     2.0758698
    C 13    -0.1107226    -0.5189150     1.4212472
    C 14     1.3059584     1.1856674     1.4387608
    C 15    -0.2556948     1.0400132     1.4446892
    H 16     2.1348091    -0.9530334     2.0362927
    H 17    -1.9454254     2.1072042    -0.4642260
    H 18    -0.7046343     2.5131862    -1.4560221
    O 19    -0.3998332    -1.8166537    -2.0648325
    O 20    -1.9871293    -1.8026454    -0.6569747

  Point Group = C1  Order =  1 Nsymop =  1
  This system has  54 degrees of freedom

  Heat of Formation:      103.757 kcal/mol

  Molecule is non-linear

  Zero-point vibrational energy is    98.419 kcal/mol

  Standard Thermodynamic quantities at   298.15 K  and     1.00 atm

  Translational Enthalpy:        0.889 kcal/mol
  Rotational Enthalpy:           0.889 kcal/mol
  Vibrational Enthalpy:        102.111 kcal/mol

  Translational Entropy:        41.194  cal/mol.K
  Rotational Entropy:           29.800  cal/mol.K
  Vibrational Entropy:          24.208  cal/mol.K

    ** Property archive file written to unit 12 **

  Total Cpu time:    0 mins.  0.53 secs.
  Total Wall time:   0 mins.  0.74 secs.
======================================================
=========================================================

 AM1 calc, using as input mol. mech. cubane skeleton + preoptimized NH2 and NO2
                                                        fragments attached

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

SPARTAN SEMIEMPIRICAL PROGRAM:  SGI/R4K  Release 3.1.7                         

  Calculation started: Mon Jul  8 16:48:01 1996

  Run type: Geometry optimization
            Numerical Frequency
  Model: RHF/AM1   <-------------NOTE: AM1
  Number of shells:  32
    20 S shells
    12 P shells
  Number of basis functions:  56
  Number of electrons:  62
  Use of molecular symmetry disabled
  Molecular charge:   0
  Spin multiplicity:  1

               Cartesian Coordinates (Angstroms)
    Atom         X             Y             Z     
    ----   ------------- ------------- -------------

    C   1     1.4880101    -0.3698833     1.4015818
    C   2     1.4726912    -0.3474966    -0.1747949
    C   3     1.3458873     1.2239581    -0.1488182
    C   4    -0.0996813    -0.4802788    -0.1513662
    C   5    -0.2419391     1.1128793    -0.1423153
    H   6    -0.6556055    -1.1854777     2.0462707
    N   7    -1.0876596     1.8168619    -0.9946446
    H   8     2.1234053    -0.9211772    -0.8299508
    N   9    -0.9085595    -1.3643239    -0.9977811
    H  10    -0.8748825     1.6252477     2.1120816
    H  11     1.9126994     1.9016164    -0.7811601
    H  12     1.9403227     1.8691047     2.0526365
    C  13    -0.0833125    -0.4958099     1.4313263
    C  14     1.3579941     1.2012357     1.4248060
    C  15    -0.2092733     1.0720218     1.4557537
    H  16     2.1696528    -0.9581102     2.0090394
    H  17    -2.0302804     1.4944794    -0.9423409
    H  18    -1.0307018     2.7992973    -0.8455093
    O  19    -0.3723481    -2.2700403    -1.5934155
    O  20    -2.0980687    -1.1415228    -1.0879753

  Point Group = C1  Order =  1 Nsymop =  1
  This system has  54 degrees of freedom

  Initial Hessian option
  Hessian will be taken from archive file

  Guess from Archive

Cycle no:   1 Heat of formation =   148.697  rmsG = 0.0047 rmsD = 0.0157

Cycle no:   2 Heat of formation =   148.382  rmsG = 0.0008 rmsD = 0.0073

Cycle no:   3 Heat of formation =   148.376  rmsG = 0.0009 rmsD = 0.0038

                      SNIP, SNIP!

Cycle no:  26 Heat of formation =   148.208  rmsG = 0.0000 rmsD = 0.0001

Cycle no:  27 Heat of formation =   148.208  rmsG = 0.0000 rmsD = 0.0001

Cycle no:  28 Heat of formation =   148.208  rmsG = 0.0000 rmsD = 0.0001

     Convergence on Energy - difference below   0.5000D-03 kcal/mol

Cycle no:  29 Heat of formation =   148.208  rmsG = 0.0000 rmsD = 0.0000

               Cartesian Coordinates (Angstroms)
    Atom         X             Y             Z     
    ----   ------------- ------------- -------------

    C   1     1.4937446    -0.3751756     1.3945876
    C   2     1.4718333    -0.3455649    -0.1819549
    C   3     1.3618712     1.2261761    -0.1506195
    C   4    -0.1028009    -0.4606806    -0.1507411
    C   5    -0.2305981     1.1316696    -0.1346035
    H   6    -0.6541461    -1.1711154     2.0479410
    N   7    -1.0762098     1.8513972    -0.9762552
    H   8     2.1137122    -0.9281252    -0.8386463
    N   9    -0.9208932    -1.3393696    -0.9965754
    H  10    -0.8429035     1.6469602     2.1235227
    H  11     1.9326758     1.9011504    -0.7824725
    H  12     1.9737035     1.8565842     2.0514070
    C  13    -0.0788141    -0.4835307     1.4330154
    C  14     1.3804882     1.1982249     1.4227097
    C  15    -0.1880815     1.0855729     1.4631422
    H  16     2.1725007    -0.9722916     1.9972158
    H  17    -1.9248012     1.3585644    -1.1801318
    H  18    -1.2592034     2.7715932    -0.6329461
    O  19    -0.4450318    -2.3509506    -1.4361591
    O  20    -2.0586957    -1.0185072    -1.2290121

  Heat of Formation:      148.208 kcal/mol

  Estimating Force Constant matrix by central-differences

  Hessian Estimation Complete

 Normal Modes and Vibrational Frequencies (cm-1)

              33.70                 120.00                 172.97
                A                      A                      A 
         X      Y      Z        X      Y      Z        X      Y      Z
   1   0.063 -0.005 -0.088    0.046  0.000 -0.054   -0.098 -0.106 -0.056
   2  -0.006  0.060 -0.086    0.025  0.095 -0.052   -0.225 -0.131 -0.044
   3  -0.049  0.051 -0.019   -0.040  0.097  0.056   -0.002 -0.124 -0.106
   4  -0.004  0.014 -0.026    0.024  0.024 -0.036   -0.238  0.096  0.087
   5  -0.057  0.008  0.051   -0.009  0.013  0.032   -0.023  0.107  0.063
   6   0.034 -0.028 -0.008    0.028 -0.041 -0.022   -0.052  0.076  0.047
   7  -0.093  0.124  0.179   -0.046 -0.194 -0.078   -0.067  0.214  0.200
   8  -0.005  0.029 -0.038    0.014  0.051 -0.029   -0.114 -0.077 -0.026
   9   0.014 -0.020 -0.009   -0.005  0.034 -0.022   -0.002 -0.034 -0.007
  10   0.010 -0.029  0.026   -0.013 -0.048  0.030    0.093  0.085  0.034
  11  -0.029  0.028 -0.005   -0.016  0.044  0.028    0.008 -0.067 -0.056
  12   0.007 -0.005 -0.006   -0.016 -0.007  0.027    0.099 -0.047 -0.056
  13   0.069 -0.052 -0.025    0.051 -0.073 -0.041   -0.120  0.144  0.088
  14   0.020 -0.009 -0.022   -0.033 -0.008  0.055    0.164 -0.085 -0.105
  15   0.024 -0.055  0.042   -0.027 -0.086  0.056    0.153  0.162  0.063
  16   0.031 -0.003 -0.041    0.024 -0.002 -0.030   -0.042 -0.058 -0.028
  17   0.067 -0.048 -0.139   -0.267  0.180  0.489   -0.080  0.120  0.164
  18  -0.199 -0.058  0.200    0.483  0.189 -0.409    0.104  0.099  0.006
  19  -0.152 -0.329  0.518   -0.092 -0.108  0.203    0.420  0.105  0.099
  20   0.194  0.249 -0.524    0.048  0.112 -0.145   -0.022 -0.360 -0.293

             188.46                 316.53                 340.14
                A                      A                      A 
         X      Y      Z        X      Y      Z        X      Y      Z
   1  -0.078 -0.103 -0.134    0.069 -0.119 -0.158    0.164  0.178  0.000
   2   0.038  0.159 -0.138   -0.136  0.110 -0.145   -0.079 -0.001  0.006
   3   0.059  0.152  0.131   -0.080  0.103  0.109   -0.212 -0.034 -0.072
   4   0.035  0.147 -0.246   -0.138  0.109  0.110   -0.101 -0.167  0.168
   5   0.057  0.150 -0.047   -0.083  0.072  0.160   -0.163 -0.146  0.089
   6  -0.037 -0.049 -0.117    0.044 -0.030  0.029    0.125 -0.054  0.096
   7   0.229  0.389 -0.028    0.183 -0.306 -0.426    0.431  0.350 -0.071
   8   0.025  0.079 -0.056   -0.082  0.055 -0.103   -0.034  0.000 -0.010
   9   0.000 -0.070  0.015   -0.097  0.128  0.086   -0.073 -0.135  0.051
  10  -0.043 -0.055 -0.005    0.044 -0.028  0.096   -0.041 -0.066  0.037
  11   0.035  0.076  0.088   -0.040  0.059  0.048   -0.107 -0.008 -0.062
  12  -0.039 -0.064  0.086    0.047 -0.071  0.040   -0.051  0.100 -0.061
  13  -0.074 -0.077 -0.252    0.066 -0.060  0.068    0.184 -0.109  0.185
  14  -0.080 -0.107  0.126    0.078 -0.121  0.085   -0.102  0.160 -0.089
  15  -0.086 -0.094 -0.038    0.061 -0.040  0.197   -0.093 -0.123  0.089
  16  -0.036 -0.062 -0.056    0.043 -0.068 -0.105    0.110  0.110 -0.012
  17   0.067  0.122 -0.070    0.133 -0.166 -0.264    0.072  0.223 -0.135
  18   0.052  0.083  0.047   -0.102 -0.079 -0.209    0.213  0.103  0.014
  19   0.021 -0.176  0.264    0.152  0.232  0.159   -0.041 -0.040 -0.159
  20  -0.130 -0.352  0.287   -0.113 -0.029 -0.091   -0.018 -0.054 -0.114

                              SNIP, SNIP!

            3264.18                3264.72                3267.36
                A                      A                      A 
         X      Y      Z        X      Y      Z        X      Y      Z
   1   0.021 -0.016  0.015    0.129 -0.112  0.115    0.065 -0.061  0.057
   2  -0.009  0.005  0.010    0.008 -0.009 -0.004   -0.025  0.026  0.030
   3  -0.110 -0.133  0.123   -0.052 -0.056  0.054    0.041  0.050 -0.051
   4   0.002  0.001 -0.002   -0.002  0.003 -0.001   -0.002 -0.002 -0.003
   5  -0.004 -0.001  0.004    0.000 -0.002 -0.001    0.004  0.000  0.004
   6   0.031  0.037 -0.033    0.013  0.015 -0.013   -0.083 -0.099  0.089
   7   0.000  0.000  0.000    0.000  0.000  0.000    0.000  0.000  0.000
   8   0.026 -0.024 -0.027   -0.022  0.020  0.023    0.089 -0.080 -0.090
   9   0.000  0.000  0.000    0.000  0.000  0.000    0.000  0.000  0.000
  10   0.360 -0.309 -0.362   -0.324  0.278  0.325    0.174 -0.150 -0.176
  11   0.391  0.462 -0.431    0.172  0.204 -0.190   -0.148 -0.175  0.163
  12   0.000  0.000  0.000   -0.005 -0.005 -0.005    0.416  0.461  0.440
  13  -0.010 -0.010  0.011    0.000 -0.007  0.004    0.028  0.032 -0.025
  14  -0.003 -0.001  0.003    0.004 -0.002  0.003   -0.120 -0.134 -0.127
  15  -0.102  0.090  0.101    0.092 -0.078 -0.094   -0.054  0.043  0.049
  16  -0.067  0.059 -0.059   -0.454  0.399 -0.403   -0.227  0.199 -0.202
  17   0.000  0.000  0.000    0.001  0.001  0.000    0.000  0.000  0.000
  18   0.000  0.000  0.000    0.000 -0.001 -0.001    0.000  0.000  0.000
  19   0.000  0.000  0.000    0.000  0.000  0.000    0.000  0.000  0.000
  20   0.000  0.000  0.000    0.000  0.000  0.000    0.000  0.000  0.000

            3272.91                3409.44                3462.55
                A                      A                      A 
         X      Y      Z        X      Y      Z        X      Y      Z
   1  -0.092  0.081 -0.082    0.000  0.000  0.000    0.000  0.000  0.000
   2  -0.040  0.035  0.040    0.000  0.000  0.000    0.000  0.000  0.000
   3  -0.068 -0.080  0.075   -0.002  0.001  0.000    0.002  0.000  0.000
   4   0.005  0.006  0.005    0.001 -0.001  0.001    0.001 -0.002  0.001
   5   0.003 -0.004  0.003    0.008  0.002  0.002   -0.012  0.009  0.001
   6  -0.116 -0.139  0.124   -0.001 -0.001  0.001    0.001  0.001 -0.001
   7  -0.001  0.000  0.000    0.170  0.204  0.087   -0.111  0.162  0.040
   8   0.124 -0.112 -0.126    0.001 -0.001 -0.001   -0.001  0.001  0.001
   9  -0.001 -0.001 -0.001   -0.004  0.001 -0.001    0.002  0.000  0.001
  10  -0.261  0.224  0.263   -0.001  0.001  0.001    0.001 -0.001 -0.002
  11   0.222  0.263 -0.245    0.000  0.000  0.000   -0.001 -0.001  0.001
  12   0.255  0.283  0.271    0.000  0.001  0.001   -0.001 -0.001 -0.001
  13   0.037  0.044 -0.040    0.000  0.000  0.000    0.000  0.000  0.000
  14  -0.077 -0.086 -0.082    0.000  0.000  0.000    0.000  0.000  0.000
  15   0.080 -0.068 -0.080    0.000  0.001 -0.001    0.000  0.000  0.001
  16   0.305 -0.268  0.271    0.000  0.000  0.000    0.000  0.000  0.000
  17   0.003  0.002  0.000   -0.748 -0.425 -0.205    0.312  0.217  0.116
  18   0.000 -0.002 -0.002    0.092 -0.340 -0.124    0.132 -0.842 -0.274
  19   0.000  0.000  0.000    0.001 -0.001  0.000    0.000  0.000  0.000
  20   0.000  0.000  0.000    0.002 -0.001  0.001   -0.001  0.000  0.000

    ** Archive file written to unit 12 **

  Total Cpu time:        6 mins. 16.99 secs.
  Total Wall time:      14 mins.  3.03 secs.

  Calculation finished: Mon Jul  8 17:02:04 1996

SPARTAN PROPERTIES PACKAGE:  SGI  Release 3.1.6                                

  Model: RHF     /AM1            
  Number of shells:  32
    20 S shells
    12 P shells
  Number of basis functions:  56
  Use of molecular symmetry disabled
  Molecular charge:   0
  Spin multiplicity:  1

              Cartesian Coordinates (Angstroms)
    Atom        X             Y             Z     
    ----  ------------- ------------- -------------

    C  1     1.4937446    -0.3751756     1.3945876
    C  2     1.4718333    -0.3455650    -0.1819549
    C  3     1.3618712     1.2261761    -0.1506195
    C  4    -0.1028008    -0.4606806    -0.1507411
    C  5    -0.2305981     1.1316696    -0.1346035
    H  6    -0.6541461    -1.1711154     2.0479410
    N  7    -1.0762098     1.8513972    -0.9762552
    H  8     2.1137122    -0.9281252    -0.8386463
    N  9    -0.9208932    -1.3393696    -0.9965754
    H 10    -0.8429034     1.6469602     2.1235227
    H 11     1.9326758     1.9011504    -0.7824725
    H 12     1.9737035     1.8565842     2.0514070
    C 13    -0.0788141    -0.4835307     1.4330153
    C 14     1.3804882     1.1982248     1.4227097
    C 15    -0.1880815     1.0855729     1.4631422
    H 16     2.1725007    -0.9722916     1.9972158
    H 17    -1.9248012     1.3585644    -1.1801319
    H 18    -1.2592034     2.7715932    -0.6329461
    O 19    -0.4450318    -2.3509506    -1.4361591
    O 20    -2.0586957    -1.0185072    -1.2290122

  Point Group = C1  Order =  1 Nsymop =  1
  This system has  54 degrees of freedom

  Heat of Formation:      148.208 kcal/mol

  Molecule is non-linear

  Zero-point vibrational energy is   100.959 kcal/mol

  Standard Thermodynamic quantities at   298.15 K  and     1.00 atm

  Translational Enthalpy:        0.889 kcal/mol
  Rotational Enthalpy:           0.889 kcal/mol
  Vibrational Enthalpy:        104.421 kcal/mol

  Translational Entropy:        41.194  cal/mol.K
  Rotational Entropy:           29.767  cal/mol.K
  Vibrational Entropy:          21.286  cal/mol.K

    ** Property archive file written to unit 12 **

  Total Cpu time:    0 mins.  0.54 secs.
  Total Wall time:   0 mins.  0.73 secs.