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Up Directory CCL ch3cl.psi1
examples
ad634a.psi1, ad634a.psi2, ad634a.psicon, ad635a.psi1, ad635a.psi2, ad635a.psicon, ad636a.psi1, ad636a.psi2, ad636a.psicon, ch3cl.psi1, ch3cl.psi2, ch3cl.psicon, test.psi1, test.psi2, test.psicon 

STO-3G              
auto0
1313  1.000000
 0     STO-3G calc of ch3cl                                                    
17          0.000000  0.000000  0.658136
 6          0.000000  0.000000 -1.121864
 1          0.000000  1.027479 -1.485713
 1          0.889823 -0.513740 -1.485713
 1         -0.889823 -0.513740 -1.485713
99
  0.994504  0.015741  0.000000  0.000000 -0.000111 -0.001791  0.000000  0.000000
  0.000224 -0.000051  0.000352  0.000000  0.000000  0.000341  0.000004  0.000004
  0.000004  0.000144 -0.000481  0.000000  0.000000 -0.000449 -0.004254  0.000000
  0.000000  0.004293  0.992138  0.036307  0.000000  0.000000 -0.000508 -0.006803
 -0.006803 -0.006803 -0.377076  1.053588  0.000000  0.000000 -0.009964  0.044213
  0.000000  0.000000 -0.005366  0.001720 -0.007254  0.000000  0.000000 -0.006635
 -0.000181 -0.000181 -0.000181 -0.004435  0.012615  0.000000  0.000000  0.988539
 -0.005502  0.000000  0.000000  0.046578 -0.001380  0.010624  0.000000  0.000000
  0.008868 -0.000090 -0.000090 -0.000090  0.000000  0.000000  0.985059 -0.100095
  0.000000  0.000000  0.039170 -0.003980  0.000000  0.000000  0.000000 -0.003030
  0.000308  0.000000 -0.000008  0.000071 -0.000063  0.000000  0.000000  0.100095
  0.985059  0.000000  0.000000  0.003980  0.039170  0.000000  0.000000  0.000000
 -0.000308 -0.003030  0.000000  0.000078 -0.000032 -0.000046  0.065719 -0.218718
  0.000000  0.000000  0.044992  0.715121  0.000000  0.000000 -0.131112 -0.145018
  0.401114  0.000000  0.000000  0.067165  0.087395  0.087395  0.087395  0.055011
 -0.179036  0.000000  0.000000 -0.022002  0.668454  0.000000  0.000000  0.060416
  0.168613 -0.522076  0.000000  0.000000  0.148172 -0.182248 -0.182248 -0.182248
  0.000000  0.000000 -0.070587 -0.013776  0.000000  0.000000  0.246548  0.048117
  0.000000  0.000000  0.000000  0.558179  0.108937  0.000000  0.084052  0.330948
 -0.415000  0.000000  0.000000  0.013776 -0.070587  0.000000  0.000000 -0.048117
  0.246548  0.000000  0.000000  0.000000 -0.108937  0.558179  0.000000  0.430673
 -0.288128 -0.142545  0.020958 -0.064487  0.000000  0.000000 -0.202181  0.312296
  0.000000  0.000000  0.701871  0.016703 -0.091473  0.000000  0.000000 -0.483789
  0.121609  0.121609  0.121609  0.000000  0.000000 -0.266026  0.029193  0.000000
  0.000000  0.992080 -0.108870  0.000000  0.000000  0.000000 -0.158210  0.017362
  0.000000  0.022068 -0.185185  0.163117  0.000000  0.000000 -0.029193 -0.266026
  0.000000  0.000000  0.108870  0.992080  0.000000  0.000000  0.000000 -0.017362
 -0.158210  0.000000 -0.201092  0.081435  0.119657 -0.023560  0.066207  0.000000
  0.000000 -0.214145 -0.441492  0.000000  0.000000  0.904547 -0.122229  0.644397
  0.000000  0.000000  0.893690 -0.065629 -0.065629 -0.065629  0.000000  0.000000
 -0.010624  0.023129  0.000000  0.000000  0.045853 -0.099821  0.000000  0.000000
  0.000000 -0.458781  0.998768  0.000000 -0.909748  0.816777  0.092971  0.000000
  0.000000  0.023129  0.010624  0.000000  0.000000 -0.099821 -0.045853  0.000000
  0.000000  0.000000  0.998768  0.458781  0.000000 -0.417889 -0.578920  0.996810
  0.000049  0.000593  0.000000  0.000000 -0.006685  0.007891  0.000000  0.000000
  0.027581 -0.213055  1.374284  0.000000  0.000000 -0.566177 -0.752990 -0.752990
 -0.752990

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Modified: Fri May 24 16:00:00 1991 GMT
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