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!BIOSYM forcefield 1

#version	pcff.frc	1.0	1-July-91
#version	pcff.frc	2.0	1-March-92
#version	pcff.frc	2.1	1-October-93
#version	pcff.frc	2.2	1-November-94
#version	pcff.frc	3.0	1-March-95
#version	pcff.frc	3.1	1-April-96
#version	pcff.frc	4.0	8-October-13

#define cff91


!Ver Ref		Function	     Label
!--- ---    ------------------------------   ------
 1.0  1     atom_types                       cff91
 1.0  1     equivalence                      cff91
 2.0  1     auto_equivalence                 cff91_auto
 2.0  1     bond_increments                  cff91_auto
 2.0  1     quadratic_bond                   cff91_auto
 1.0  1     quartic_bond                     cff91
 2.0  1     quadratic_angle                  cff91_auto
 1.0  1     quartic_angle                    cff91
 2.0  1     torsion_1                        cff91_auto
 1.0  1     torsion_3                        cff91
 2.0  2     wilson_out_of_plane              cff91  cff91_auto
 2.0  1     nonbond(9-6)                     cff91
 1.0  1     bond-bond                        cff91
 1.0  1     bond-bond_1_3                    cff91
 1.0  1     bond-angle                       cff91
 1.0  1     angle-angle                      cff91
 1.0  1     end_bond-torsion_3               cff91
 1.0  1     middle_bond-torsion_3            cff91
 1.0  1     angle-torsion_3                  cff91
 1.0  1     angle-angle-torsion_1            cff91
 1.0  1     torsion-torsion_1                cff91


#atom_types           cff91

> Atom type definitions for any variant of cff91
> Masses from CRC 1973/74 pages B-250.

!Ver Ref  Type     Mass      Element   connection   Comment
!--- ---  -----  ----------  -------   ----------   ---------------------------
 2.1 11   Ag     107.86800     Ag          0        Silver metal
 2.1 11   Al      26.98200     Al          0        Aluminium metal
 2.1 11   Au     196.96700     Au          0        Gold metal
 1.0  1   Br      79.90900     Br          1        bromine ion
 1.0  1   Cl      35.45300     Cl          1        chlorine ion
 2.1 11   Cr      51.99600     Cr          0        Chromium metal
 2.1 11   Cu      63.54600     Cu          0        Copper metal
 2.1 11   Fe      55.84700     Fe          0        Iron metal
 2.1 11   K       39.10200      K          0        Potassium metal
 2.1 11   Li       6.94000     Li          0        Lithium metal
 2.1 11   Mo      95.94000     Mo          0        Molybdenum metal
 2.1 11   Na      22.99000     Na          0        Sodium metal
 2.1 11   Ni      58.71000     Ni          0        Nickel metal
 2.1 11   Pb     207.20000     Pb          0        Lead metal
 2.1 11   Pd     106.40000     Pd          0        Palladium metal
 2.1 11   Pt     195.09000     Pt          0        Platinum metal
 2.1 11   Sn     118.69000     Sn          0        Tin metal
 2.1 11   W      183.85000      W          0        Tungsten metal
 2.1  8   ar      39.94400     Ar          0        Argon
 3.0 10   az      26.98200     Al          4        aluminium atom in zeolites
 1.0  1   br      79.90900     Br          1        bromine atom
 1.0  1   c       12.01115      C          4        generic SP3 carbon
 1.0  1   c+      12.01115      C          3        C in guanidinium group
 1.0  1   c-      12.01115      C          3        C in charged carboxylate
 1.0  1   c1      12.01115      C          4        sp3 carbon with 1 H 3 heavies
 1.0  1   c2      12.01115      C          4        sp3 carbon with 2 H's, 2 Heavy's
 1.0  1   c3      12.01115      C          4        sp3 carbon with 3 hHs 1 heavy
 1.0  1   c3h     12.01115      C          4        sp3 carbon in 3-membered ring with hydrogens
 1.0  1   c3m     12.01115      C          4        sp3 carbon in 3-membered ring
 1.0  1   c4h     12.01115      C          4        sp3 carbon in 4-membered ring with hydrogens
 1.0  1   c4m     12.01115      C          4        sp3 carbon in 4-membered ring
 1.0  1   c5      12.01115      C          3        sp2 aromatic carbon in 5-membered ring
 1.0  1   c=      12.01115      C          3        non aromatic end doubly bonded carbon
 1.0  1   c=1     12.01115      C          3        non aromatic, next to end doubly bonded carbon
 1.0  1   c=2     12.01115      C          3        non aromatic doubly bonded carbon
 2.1  8   c_0     12.01115      C          3        carbonyl carbon of aldehydes, ketones
 2.1  8   c_1     12.01115      C          3        carbonyl carbon of acid, ester, amide 
 2.1  8   c_2     12.01100      C          3        carbonyl carbon of carbamate, urea
 1.0  1   c_a     12.01115      C          4        general amino acid alpha carbon (sp3)
 1.0  1   ca+     40.08000     Ca          1        calcium ion  
 1.0  1   cg      12.01115      C          4        sp3 alpha carbon in glycine
 1.0  1   ci      12.01115      C          3        sp2 aromatic carbon in charged imidazole ring (His+)
 1.0  1   cl      35.45300     Cl          1        chlorine atom
 1.0  1   co      12.01115      C          4        sp3 carbon in acetals
 1.0  1   coh     12.01115      C          4        sp3 carbon in acetals with hydrogen
 1.0  1   cp      12.01115      C          3        sp2 aromatic carbon
 1.0  1   cr      12.01115      C          3        C in neutral arginine
 1.0  1   cs      12.01115      C          3        sp2 aromatic carbon in 5 membered ring next to S
 1.0  1   ct      12.01115      C          2        sp carbon involved in a triple bond
 2.0  5   cz      12.01100      C          3        carbonyl carbon of carbonate
 1.0  1   dw       2.01400      D          1        deuterium in heivy water    
 2.1  8   f       18.99840      F          1        fluorine  atom  
 1.0  1   h        1.00797      H          1        generic hydrogen bound to C, Si,or H    
 1.0  1   h*       1.00797      H          1        hydrogen bonded to nitrogen, Oxygen
 1.0  1   h+       1.00797      H          1        charged hydrogen in cations
 3.0 10   hb       1.00782      H          1        hydrogen atom in bridging hydroxyl group
 1.0  1   hc       1.00797      H          1        hydrogen bonded to carbon  
 2.1  8   he       4.00300     He          0        Helium                      
 1.0  1   hi       1.00797      H          1        Hydrogen in charged imidazole ring
 1.0  1   hn       1.00797      H          1        hydrogen bonded to nitrogen 
 2.1  8   hn2      1.00800      H          1        amino hydrogen
 1.0  1   ho       1.00797      H          1        hydrogen bonded to oxygen
 2.1  8   ho2      1.00800      H          1        hydroxyl hydrogen 
 3.0 10   hoa      1.00782      H          1        hydrogen atom in terminal hydroxyl group on aluminium
 3.0 10   hos      1.00782      H          1        hydrogen atom in terminal hydroxyl group on silicon
 1.0  1   hp       1.00797      H          1        hydrogen bonded to phosphorus 
 1.0  1   hs       1.00797      H          1        hydrogen bonded to sulfur  
 2.2  9   hsi      1.00800      H          1        silane hydrogen
 1.0  1   hw       1.00797      H          1        hydrogen in water
 1.0  1   i      126.90440      I          1        iodine atom
 2.1  8   kr      83.80000     Kr          0        Krypton
 1.0  1   n       14.00670      N          3        generic sp2 nitrogen (in amids))
 1.0  1   n+      14.00670      N          4        sp3 nitrogen in protonated amines
 1.0  1   n1      14.00670      N          3        sp2 nitrogen in charged arginine
 1.0  1   n2      14.00670      N          3        sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) 
 1.0  1   n3m     14.00670      N          3        sp3 nitrogen in 3- membered ring
 1.0  1   n3n     14.00670      N          3        sp2 nitrogen in 3- membered ring
 1.0  1   n4      14.00670      N          4        sp3 nitrogen in protonated amines
 1.0  1   n4m     14.00670      N          3        sp3 nitrogen in 4- membered ring
 1.0  1   n4n     14.00670      N          3        sp2 nitrogen in 4- membered ring
 1.0  1   n=      14.00670      N          2        non aromatic end doubly bonded nitrogen
 1.0  1   n=1     14.00670      N          2        non aromatic, next to end doubly bonded carbon
 1.0  1   n=2     14.00670      N          2        non aromatic doubly bonded nitrogen            
 1.0  1   n_2     14.01000      N          3        nitrogen of urethane
 1.0  1   na      14.00670      N          3        sp3 nitrogen in amines
 1.0  1   nb      14.00670      N          3        sp2 nitrogen in aromatic amines
 2.1  8   ne      20.18300     Ne          0        Neon 
 1.0  1   nh      14.00670      N          3        sp2 nitrogen in 5 or 6 membered ring
 1.0  1   nh+     14.00670      N          3        protonated nitrogen in 6 membered ring
 1.0  1   nho     14.00670      N          3        sp2 nitrogen in 6 membered ring next to a carbonyl 
 1.0  1   ni      14.00670      N          3        nitrogen in charged imidazole ring
 1.0  1   nn      14.00670      N          3        sp2 nitrogen in aromatic amines
 1.0  1   np      14.00670      N          2        sp2 nitrogen in 5- or 6- membered ring
 1.0  1   npc     14.00670      N          3        sp2 nitrogen in 5- or 6- membered ring and with a heavy atom
 1.0  1   nr      14.00670      N          3        sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
 1.0  1   nt      14.00670      N          1        sp nitrogen involved in a triple bond
 1.0  1   nz      14.00670      N          1        sp3 nitrogen bonded to two atoms
 1.0  1   o       15.99940      O          2        generic SP3 oxygen
 1.0  1   o*      15.99940      O          2        oxygen in water
 1.0  1   o-      15.99940      O          1        partial double oxygen  
 1.0  1   o3e     15.99940      O          2        sp3 oxygen  in three membered ring
 1.0  1   o4e     15.99940      O          2        sp3 oxygen  in  four  membered ring
 2.1  8   o=      15.99940      O          1        oxygen double bonded to O, C, S, N, P
 2.1  8   o_1     15.99940      O          1        oxygen in carbonyl group
 2.1  8   o_2     15.99940      O          2        ester oxygen
 3.0 10   oah     15.99491      O          2        oxygen atom in terminal hydroxyl group on aluminium
 3.0 10   oas     15.99491      O          2        oxygen atom between aluminium and silicon
 3.0 10   ob      15.99491      O          3        oxygen atom in bridging hydroxyl group
 1.0  1   oc      15.99940      O          2        sp3 oxygen  in ether or acetals
 1.0  1   oe      15.99940      O          2        sp3 oxygen  in ester
 1.0  1   oh      15.99940      O          2        oxygen bonded to hydrogen
 2.0  5   oo      15.99940      O          1        oxygen in carbonyl group, carbonate only
 1.0  1   op      15.99940      O          2        sp2 aromatic in 5 membered ring 
 3.0 10   osh     15.99491      O          2        oxygen atom in terminal hydroxyl group on silicon
 1.0  1   osi     16.00000      O          2        siloxane oxygen
 3.0 10   oss     15.99491      O          2        oxygen atom between two silicons
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 2.0  5   oz      15.99940      O          2        ester oxygen in carbonate
 1.0  1   p       30.97380      P          4        general phosphorous atom
 1.0  1   p=      30.97380      P          5        phosphazene phosphorous atom
 1.0  1   s       32.06400      S          2        sp3 sulfur
 1.0  1   s'      32.06400      S          1        S in thioketone group
 1.0  1   s-      32.06400      S          1        partial double sulfur 
 1.0  1   s1      32.06400      S          2        sp3 sulfur involved in (S-S) group of disulfides
 1.0  1   s3e     32.06400      S          2        sulfur  in three membered ring
 1.0  1   s4e     32.06400      S          2        sulfur  in four membered ring
 1.0  1   sc      32.06400      S          2        sp3 sulfur in methionines (C-S-C) group
 1.0  1   sf      32.06400      S          1        S in sulfonate group
 1.0  1   sh      32.06400      S          2        sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine) 
 1.0  1   si      28.08600     Si          4        silicon atom
 1.0  1   sio     28.08600     Si          4        siloxane silicon
 1.0  1   sp      32.06400      S          2        sulfur in an aromatic ring (e.g. thiophene)
 3.0 10   sz      28.08600     Si          4        silicon atom in zeolites
 2.1  8   xe     131.30000     Xe          0        Xenon   


#equivalence          cff91

!                      Equivalences
!       ------------------------------------------
!Ver Ref  Type   NonB   Bond   Angle  Torsion  OOP
!--- ---  -----  -----  -----  -----  -------  -----
 2.1 11   Ag     Ag     Ag     Ag     Ag       Ag   
 2.1 11   Al     Al     Al     Al     Al       Al   
 2.1 11   Au     Au     Au     Au     Au       Au   
 1.0  1   Br     Br     Br     Br     Br       Br   
 1.0  1   Cl     Cl     Cl     Cl     Cl       Cl   
 2.1 11   Cr     Cr     Cr     Cr     Cr       Cr   
 2.1 11   Cu     Cu     Cu     Cu     Cu       Cu   
 2.1 11   Fe     Fe     Fe     Fe     Fe       Fe   
 2.1 11   K      K      K      K      K        K    
 2.1 11   Li     Li     Li     Li     Li       Li   
 2.1 11   Mo     Mo     Mo     Mo     Mo       Mo   
 2.1 11   Na     Na     Na     Na     Na       Na   
 1.0  1   Na     Na     Na     Na     Na       Na   
 2.1 11   Ni     Ni     Ni     Ni     Ni       Ni   
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 2.1 11   Pb     Pb     Pb     Pb     Pb       Pb   
 2.1 11   Pd     Pd     Pd     Pd     Pd       Pd   
 2.1 11   Pt     Pt     Pt     Pt     Pt       Pt   
 2.1 11   Sn     Sn     Sn     Sn     Sn       Sn   
 2.1 11   W      W      W      W      W        W    
 2.1  8   ar     ar     ar     ar     ar       ar   
 3.0 10   az     az     az     az     az       az   
 1.0  1   br     br     br     br     br       br   
 1.0  1   c      c      c      c      c        c    
 1.0  1   c+     c+     c+     c+     c+       c+   
 1.0  1   c-     c-     c-     c-     c-       c-   
 1.0  1   c1     c      c      c      c        c    
 1.0  1   c2     c      c      c      c        c    
 1.0  1   c3     c      c      c      c        c    
 1.0  1   c3h    c      c      c      c        c    
 1.0  1   c3m    c      c      c      c        c    
 1.0  1   c4h    c      c      c      c        c    
 1.0  1   c4m    c      c      c      c        c    
 1.0  1   c5     cp     cp     cp     cp       cp   
 1.0  1   c=     c=     c=     c=     c=       c=   
 1.0  1   c=1    c=     c=1    c=     c=1      c=   
 1.0  1   c=2    c=     c=2    c=     c=2      c=   
 1.0  1   c_0    c_0    c_0    c_0    c_0      c_0  
 1.0  1   c_1    c_1    c_1    c_1    c_1      c_1  
 1.0  1   c_2    c_2    c_2    c_2    c_2      c_2  
 1.0  1   c_a    c      c      c      c        c    
 1.0  1   ca+    ca+    ca+    ca+    ca+      ca+  
 1.0  1   cg     c      c      c      c        c    
 1.0  1   ci     cp     cp     cp     cp       cp   
 1.0  1   cl     cl     cl     cl     cl       cl   
 1.0  1   co     c      c      c      c        c    
 1.0  1   coh    c      c      c      c        c    
 1.0  1   cp     cp     cp     cp     cp       cp   
 1.0  1   cr     cr     cr     cr     cr       cr   
 1.0  1   cs     cp     cp     cp     cp       cp   
 1.0  1   ct     ct     ct     ct     ct       ct   
 2.0  5   cz     cz     cz     cz     cz       cz   
 1.0  1   dw     h*     h*     h*     h*       h*   
 1.0  1   f      f      f      f      f        f    
 1.0  1   h      h      h      h      h        h    
 1.0  1   h*     h*     h*     h*     h*       h*   
 1.0  1   h+     h+     h+     h+     h+       h+   
 3.0 10   hb     hb     hb     hb     hb       hb   
 1.0  1   hc     h      h      h      h        h    
 2.1  8   he     he     he     he     he       he   
 1.0  1   hi     h*     hi     h*     h*       h*   
 1.0  1   hn     h*     h*     h*     h*       h*   
 1.0  1   hn2    hn2    hn2    hn2    hn2      hn2  
 1.0  1   ho     h*     h*     h*     h*       h*   
 1.0  1   ho2    ho2    ho2    ho2    ho2      ho2  
 3.0 10   hoa    hoa    hoa    hoa    hoa      hoa  
 3.0 10   hos    hos    hos    hos    hos      hos  
 1.0  1   hp     h      h      h      h        h    
 1.0  1   hs     h      h      h      h        h    
 2.0  1   hsi    hsi    h      h      h        h    
 1.0  1   hw     h*     h*     h*     h*       h*   
 1.0  1   i      i      i      i      i        i    
 2.1  8   kr     kr     kr     kr     kr       kr   
 1.0  1   n      n      n      n      n        n    
 1.0  1   n+     n+     n+     n+     n+       n+   
 1.0  1   n1     nr     nr     nr     nr       nr   
 1.0  1   n2     nr     nr     nr     nr       nr   
 1.0  1   n3m    na     na     na     na       na   
 1.0  1   n3n    n      n      n      n        n    
 1.0  1   n4     n+     n+     n+     n+       n+   
 1.0  1   n4m    na     na     na     na       na   
 1.0  1   n4n    n      n      n      n        n    
 1.0  1   n=     n=     n=     n=     n=       n=   
 1.0  1   n=1    n=     n=1    n=     n=1      n=   
 1.0  1   n=2    n=     n=2    n=     n=2      n=   
 1.0  1   n_2    n_2    n_2    n_2    n_2      n_2  
 1.0  1   na     na     na     na     na       na   
 1.0  1   nb     nn     nn     nn     nn       nn   
 2.1  8   ne     ne     ne     ne     ne       ne   
 1.0  1   nh     nh     nh     nh     nh       nh   
 1.0  1   nh+    nh     nh+    nh     nh       nh   
 1.0  1   nho    nh     nh     nh     nh       nh   
 1.0  1   ni     nh     nh     nh     nh       nh   
 1.0  1   nn     nn     nn     nn     nn       nn   
 1.0  1   np     np     np     np     np       np   
 1.0  1   npc    nh     nh     nh     nh       nh   
 1.0  1   nr     nr     nr     nr     nr       nr   
 1.0  1   nt     nt     nt     nt     nt       nt   
 1.0  1   nz     nz     nz     nz     nz       nz   
 1.0  1   o      o      o      o      o        o    
 1.0  1   o*     o*     o*     o*     o*       o*   
 1.0  1   o-     o-     o-     o-     o-       o-   
 1.0  1   o3e    o      o      o      o        o    
 1.0  1   o4e    o      o      o      o        o    
 1.0  1   o=     o=     o=     o-     o-       o-   
 1.0  1   o_1    o_1    o_1    o_1    o_1      o_1  
 1.0  1   o_2    o_2    o_2    o_2    o_2      o_2  
 3.0 10   oah    oah    oah    oah    oah      oah  
 3.0 10   oas    oas    oas    oas    oas      oas  
 3.0 10   ob     ob     ob     ob     ob       ob   
 1.0  1   oc     o      o      o      o        o    
 1.0  1   oe     o      o      o      o        o    
 1.0  1   oh     o      o      o      o        o    
 2.0  5   oo     oo     oo     oo     oo       oo   
 1.0  1   op     op     op     op     op       op   
 3.0 10   osh    osh    osh    osh    osh      osh  
 1.0  1   osi    osi    osi    osi    osi      osi  
 3.0 10   oss    oss    oss    oss    oss      oss  
 2.0  5   oz     oz     oz     oz     oz       oz   
 1.0  1   p      p      p      p      p        p    
 1.0  1   p=     p=     p=     p=     p=       p=   
 1.0  1   s      s      s      s      s        s    
 1.0  1   s'     s'     s'     s'     s'       s'   
 1.0  1   s-     sp     sp     sp     sp       sp   
 1.0  1   s1     s      s      s      s        s    
 1.0  1   s3e    s      s      s      s        s    
 1.0  1   s4e    s      s      s      s        s    
 1.0  1   sc     s      s      s      s        s    
 1.0  1   sf     s'     s'     s'     s'       s'   
 1.0  1   sh     s      s      s      s        s    
 1.0  1   si     si     si     si     si       si   
 1.0  1   sio    sio    sio    sio    sio      sio  
 1.0  1   sp     sp     sp     sp     sp       sp   
 3.0 10   sz     sz     sz     sz     sz       sz   
 2.1  8   xe     xe     xe     xe     xe       xe   


#auto_equivalence     cff91_auto

!                      Equivalences
!       ------------------------------------------
!Ver  Ref   Type  NonB Bond   Bond     Angle    Angle     Torsion   Torsion      OOP      OOP 
!                       Inct           End atom Apex atom End Atoms Center Atoms End Atom Center Atom
!---- ---   ----  ---- ------ ----  ---------- --------- --------- -----------  -------- ----------- 
 2.0  1     Br    Br   Br     Br_   Br_        Br_       Br_       Br_          Br_      Br_  
 2.0  1     Cl    Cl   Cl     Cl_   Cl_        Cl_       Cl_       Cl_          Cl_      Cl_  
 2.0  1     Na    Na   Na     Na_   Na_        Na_       Na_       Na_          Na_      Na_  
 2.1  8     ar    ar   ar     ar_   ar_        ar_       ar_       ar_          ar_      ar_  
 2.0  1     br    br   br     br_   br_        br_       br_       br_          br_      br_  
 2.0  1     c     c    c      c_    c_         c_        c_        c_           c_       c_   
 2.0  1     c+    c+   c+     cr_   c_         c'_       c_        c+_          c_       c'_  
 2.0  1     c-    c-   c-     c'_   c_         c'_       c_        c'_          c_       c'_  
 2.0  1     c1    c    c      c_    c_         c_        c_        c_           c_       c_   
 2.0  1     c2    c    c      c_    c_         c_        c_        c_           c_       c_   
 2.0  1     c3    c    c      c_    c_         c_        c_        c_           c_       c_   
 2.0  1     c3h   c    c      c3m_  c3m_       c3m_      c_        c_           c_       c_   
 2.0  1     c3m   c    c      c3m_  c3m_       c3m_      c_        c_           c_       c_   
 2.0  1     c4h   c    c      c4m_  c4m_       c4m_      c_        c_           c_       c_   
 2.0  1     c4m   c    c      c4m_  c4m_       c4m_      c_        c_           c_       c_   
 2.0  1     c5    cp   cp     cp_   c_         cp_       c_        cp_          c_       cp_  
 2.0  1     c=    c=   c=     c=_3  c_         c=_       c_        c=_3         c_       c=_  
 2.0  1     c=1   c=   c=     c=_1  c_         c=_       c_        c=_1         c_       c=_  
 2.0  1     c=2   c=   c=     c=_2  c_         c=_       c_        c=_2         c_       c=_  
 2.0  1     c_0   c_0  c_0    c'_   c_         c'_       c_        c'_          c_       c'_  
 2.0  1     c_1   c_1  c_1    c'_   c_         c'_       c_        c'_          c_       c'_  
 2.0  1     c_2   c_2  c_2    c'_   c_         c'_       c_        c'_          c_       c'_  
 2.0  1     c_a   c    c      c_    c_         c_        c_        c_           c_       c_   
 2.0  1     ca+   ca+  ca+    ca_   ca_        ca_       ca_       ca_          ca_      ca_  
 2.0  1     cg    c    c      c_    c_         c_        c_        c_           c_       c_   
 2.0  1     ci    cp   ci     ci_   c_         cp_       c_        cp_          c_       cp_  
 2.0  1     cl    cl   cl     cl_   cl_        cl_       c_        cl_          cl_      cl_  
 2.0  1     co    c    c      c_    c_         c_        c_        c_           c_       c_   
 2.0  1     coh   c    c      c_    c_         c_        c_        c_           c_       c_   
 2.0  1     cp    cp   cp     cp_   c_         cp_       c_        cp_          c_       cp_  
 2.0  1     cr    cr   cr     cr_   c_         c'_       c_        c=_3         c_       c'_  
 2.0  1     cs    cp   cp     cp_   c_         cp_       c_        cp_          c_       cp_  
 2.0  1     ct    ct   ct     ct_   c_         ct_       c_        ct_          c_       ct_  
 2.0  5     cz    cz   cz     c'_   c_         c'_       c_        c'_          c_       c'_  
 2.0  1     dw    h*   h*     h_    h_         h_        h_        h_           h_       h_   
 2.0  1     f     f    f      f_    f_         f_        f_        f_           f_       f_   
 2.0  1     h     h    h      h_    h_         h_        h_        h_           h_       h_   
 2.0  1     h*    h*   h*     h_    h_         h_        h_        h_           h_       h_   
 2.0  1     h+    h+   h+     h_    h_         h_        h_        h_           h_       h_   
 2.0  1     hc    h    h      h_    h_         h_        h_        h_           h_       h_   
 2.1  8     he    he   he     he_   he_        he_       he_       he_          he_      he_  
 2.0  1     hi    h*   hi     h_    h_         h_        h_        h_           h_       h_   
 2.0  1     hn    h*   h*     h_    h_         h_        h_        h_           h_       h_   
 2.0  1     hn2   hn2  hn2    h_    h_         h_        h_        h_           h_       h_   
 2.0  1     ho    h*   h*     h_    h_         h_        h_        h_           h_       h_   
 2.0  1     ho2   ho2  ho2    h_    h_         h_        h_        h_           h_       h_   
 2.0  1     hp    h    h      h_    h_         h_        h_        h_           h_       h_   
 2.0  1     hs    h    h      h_    h_         h_        h_        h_           h_       h_   
 2.2  9     hsi   hsi  hsi    h_    h_         h_        h_        h_           h_       h_   
 2.0  1     hw    h*   h*     h_    h_         h_        h_        h_           h_       h_   
 2.0  1     i     i    i      i_    i_         i_        i_        i_           i_       i_   
 2.1  8     kr    kr   kr     kr_   kr_        kr_       kr_       kr_          kr_      kr_  
 2.0  1     n     n    n      n_    n_         n_        n_        n_           n_       n_   
 2.0  1     n+    n+   n+     n+_   n_         na_       n_        na_          n_       na_  
 2.0  1     n1    nr   nr     n_    n_         n_        n_        n_           n_       nr_  
 2.0  1     n2    nr   nr     n_    n_         n_        n_        n_           n_       nr_  
 2.0  1     n3m   na   na     n3m_  n3m_       n3m_      n_        na_          n_       na_  
 2.0  1     n3n   n    n      n3m_  n3m_       n3m_      n_        n3n_         n_       n_   
 2.0  1     n4    n+   n+     n+_   n_         na_       n_        na_          n_       na_  
 2.0  1     n4m   na   na     n4m_  n4m_       n4m_      n_        na_          n_       na_  
 2.0  1     n4n   n    n      n4m_  n4m_       n4m_      n_        n_           n_       n_   
 2.0  1     n=    n=   n=     n=_3  n_         n_        n_        n=_3         n_       n=_  
 2.0  1     n=1   n=   n=     n=_1  n_         n_        n_        n=_1         n_       n=_  
 2.0  1     n=2   n=   n=     n=_2  n_         n_        n_        n=_2         n_       n=_  
 2.0  1     n_2   n_2  n_2    n_    n_         n_        n_        n=_2         n_       n=_  
 2.0  1     na    na   na     na_   n_         na_       n_        na_          n_       na_  
 2.0  1     nb    nn   nn     np_   n_         n_        n_        n_           n_       n_   
 2.1  8     ne    ne   ne     ne_   ne_        ne_       ne_       ne_          ne_      ne_  
 2.0  1     nh    nh   nh     np_   n_         np_       n_        np_          n_       np_  
 2.0  1     nh+   nh   nh+    np_   n_         np_       n_        np_          n_       np_  
 2.0  1     nho   nh   nh     np_   n_         np_       n_        np_          n_       np_  
 2.0  1     ni    nh   nh     ni_   n_         np_       n_        np_          n_       np_  
 2.0  1     nn    nn   nn     na_   n_         n_        n_        n_           n_       n_   
 2.0  1     np    np   np     np_   n_         np_       n_        np_          n_       np_  
 2.0  1     npc   nh   nh     np_   n_         np_       n_        np_          n_       np_  
 2.0  1     nr    nr   nr     n_    n_         n_        n_        n_           n_       nr_  
 2.0  1     nt    nt   nt     nt_   n_         nt_       n_        nt_          n_       nt_  
 2.0  1     nz    nz   nz     nz_   n_         nz_       n_        nz_          n_       nz_  
 2.0  1     o     o    o      o_    o_         o_        o_        o_           o_       o_   
 2.0  1     o*    o*   o*     o_    o_         o*_       o_        o_           o_       o_   
 2.0  1     o-    o-   o-     o-_   o'_        o'_       o_        o'_          o_       o'_  
 2.0  1     o3e   o    o      o3e_  o3e_       o3e_      o_        o_           o_       o_   
 2.0  1     o4e   o    o      o4e_  o4e_       o4e_      o_        o_           o_       o_   
 2.0  1     o=    o-   o-     o-_   o'_        o'_       o_        o'_          o_       o'_  
 2.0  1     o_1   o_1  o_1    o'_   o'_        o'_       o_        o'_          o_       o'_  
 2.0  1     o_2   o_2  o_2    o'_   o'_        o'_       o_        o'_          o_       o'_  
 2.0  1     oc    o    o      o_    o_         o_        o_        o_           o_       o_   
 2.0  1     oe    o    o      o_    o_         o_        o_        o_           o_       o_   
 2.0  1     oh    o    o      o_    o_         o_        o_        o_           o_       o_   
 2.0  5     oo    oo   oo     o'_   o'_        o'_       o_        o'_          o_       o'_  
 2.0  1     op    op   op     op_   o_         op_       o_        o_           o_       op_  
 2.0  1     osi   osi  osi    o_    o_         o_        o_        o_           o_       o_   
 2.0  5     oz    oz   oz     o'_   o'_        o'_       o_        o'_          o_       o'_  
 2.0  1     p     p    p      p_    p_         p_        p_        p_           p_       p_   
 2.0  1     p=    p=   p=     p_    p_         p_        p_        p_           p_       p_   
 2.0  1     s     s    s      s_    s_         s_        s_        s_           s_       s_   
 2.0  1     s'    s    s'     s'_   s'_        s_        s_        s_           s_       s_   
 2.0  1     s-    s    s-     s-_   s'_        s'_       s_        s'_          s_       s'_  
 2.0  1     s1    s    s      s_    s_         s_        s_        s_           s_       s_   
 2.0  1     s3e   s    s      s3e_  s3e_       s3e_      s_        s_           s_       s_   
 2.0  1     s4e   s    s      s4e_  s4e_       s4e_      s_        s_           s_       s_   
 2.0  1     sc    s    s      s_    s_         s_        s_        s_           s_       s_   
 2.0  1     sf    s    s'     s'_   s'_        s_        s_        s_           s_       s_   
 2.0  1     sh    s    s      s_    s_         s_        s_        s_           s_       s_   
 2.0  1     si    si   si     si_   si_        si_       si_       si_          si_      si_  
 2.0  1     sio   sio  sio    si_   si_        si_       si_       si_          si_      si_  
 2.0  1     sp    sp   sp     sp_   s_         sp_       s_        sp_          s_       sp_  
 2.1  8     xe    xe   xe     xe_   xe_        xe_       xe_       xe_          xe_      xe_  


#bond_increments      cff91_auto

!Ver Ref    I     J     DeltaIJ   DeltaJI
!--- ---  ----- -----   -------   -------
 2.1 11   Ag    Ag       0.0000   0.0000
 2.1 11   Al    Al       0.0000   0.0000
 2.1 11   Au    Au       0.0000   0.0000
 2.1 11   Cr    Cr       0.0000   0.0000
 2.1 11   Cu    Cu       0.0000   0.0000
 2.1 11   Fe    Fe       0.0000   0.0000
 2.1 11   K     K        0.0000   0.0000
 2.1 11   Li    Li       0.0000   0.0000
 2.1 11   Mo    Mo       0.0000   0.0000
 2.1 11   Na    Na       0.0000   0.0000
 2.1 11   Ni    Ni       0.0000   0.0000
 2.1 11   Pb    Pb       0.0000   0.0000
 2.1 11   Pd    Pd       0.0000   0.0000
 2.1 11   Pt    Pt       0.0000   0.0000
 2.1 11   Sn    Sn       0.0000   0.0000
 2.1 11   W     W        0.0000   0.0000
 3.0 10   az    oah      0.3013  -0.3013
 3.0 10   az    oas      0.1694  -0.1694
 3.0 10   az    ob       0.0284  -0.0284
 2.0  2   br    br       0.0000   0.0000
 2.1  8   br    c       -0.1600   0.1600
 2.0  2   br    c-      -0.0281   0.0281
 2.0  3   br    c=      -0.0800   0.0800
 2.0  3   br    c=1     -0.0800   0.0800
 2.0  3   br    c=2     -0.0800   0.0800
 2.0  3   br    c_0     -0.0800   0.0800
 2.0  3   br    c_1     -0.0800   0.0800
 2.0  2   br    cl       0.0507  -0.0507
 2.0  3   br    cp      -0.0800   0.0800
 2.0  2   br    ct       0.0173  -0.0173
 2.0  2   br    f        0.2099  -0.2099
 2.0  2   br    h       -0.1978   0.1978
 2.0  2   br    i       -0.0110   0.0110
 2.0  2   br    n        0.1422  -0.1422
 2.0  2   br    n+       0.2452   0.0048
 2.0  2   br    n=       0.1422  -0.1422
 2.0  2   br    n=1      0.1422  -0.1422
 2.0  2   br    n=2      0.1422  -0.1422
 2.0  2   br    na       0.0601  -0.0601
 2.0  2   br    nh      -0.0438   0.0438
 2.0  2   br    nn       0.1422  -0.1422
 2.0  2   br    np       0.1422  -0.1422
 2.0  2   br    o        0.0818  -0.0818
 2.0  2   br    op       0.3140  -0.3140
 2.0  2   br    p       -0.2156   0.2156
 2.0  2   br    s       -0.0437   0.0437
 2.0  2   br    s'       0.0034  -0.0034
 2.0  2   br    si      -0.3273   0.3273
 2.0  2   br    sp       0.0034  -0.0034
 1.0  1   c     c        0.0000   0.0000
 1.0  1   c     c-      -0.2300   0.2300
 1.0  1   c     c=       0.0000   0.0000
 1.0  1   c     c=1      0.0000   0.0000
 1.0  1   c     c=2      0.0000   0.0000
 1.0  1   c     c_0      0.0000   0.0000
 1.0  1   c     c_1      0.0000   0.0000
 2.1  8   c     cl       0.1840  -0.1840
 1.0  1   c     cp       0.0000   0.0000
 1.0  1   c     cr       0.0000   0.0000
 1.0  1   c     ct       0.0400  -0.0400
 2.1  8   c     f        0.2500  -0.2500
 1.0  1   c     h       -0.0530   0.0530
 2.0  2   c     i        0.1120  -0.1120
 1.0  1   c     n        0.2108  -0.2108
 1.0  1   c     n+       0.4071  -0.1571
 1.0  1   c     n=       0.3000  -0.3000
 1.0  1   c     n=1      0.3000  -0.3000
 1.0  1   c     n=2      0.3000  -0.3000
 2.1  7   c     n_2      0.2100  -0.2100
 1.0  1   c     na       0.0827  -0.0827
 1.0  2   c     nh       0.0610  -0.0610
 1.0  2   c     nn       0.2108  -0.2108
 1.0  3   c     np       0.1100  -0.1100
 1.0  1   c     nr       0.4802  -0.4802
 1.0  2   c     nt       0.3640  -0.3640
 2.1  8   c     o        0.1330  -0.1330
 2.1  6   c     o_2      0.2250  -0.2250
 2.0  4   c     oz       0.0500  -0.0500
 2.0  2   c     p        0.0110  -0.0110
 3.1 12   c     p=      -0.0500   0.0500
 1.0  1   c     s        0.0650  -0.0650
 2.2  9   c     si      -0.1350   0.1350
 2.0  2   c     si      -0.1767   0.1767
 1.0  4   c     sio     -0.1000   0.1000
 1.0  1   c+    nr       0.2653   0.0680
 2.0  2   c-    c-       0.0000   0.0000
 2.0  2   c-    c_0      0.1368  -0.1368
 2.0  2   c-    c_1      0.1368  -0.1368
 2.0  2   c-    cl       0.0747  -0.0747
 2.0  2   c-    cp      -0.0424   0.0424
 2.0  2   c-    ct       0.0432  -0.0432
 2.0  2   c-    f        0.2241  -0.2241
 1.0  1   c-    h       -0.0530   0.0530
 2.0  2   c-    i        0.0185  -0.0185
 2.0  2   c-    n        0.1607  -0.1607
 2.0  2   c-    n+       0.2597  -0.0097
 2.0  2   c-    n=       0.1607  -0.1607
 2.0  2   c-    n=1      0.1607  -0.1607
 2.0  2   c-    n=2      0.1607  -0.1607
 2.0  2   c-    nh      -0.0176   0.0176
 2.0  2   c-    nn       0.1607  -0.1607
 2.0  2   c-    np       0.1607  -0.1607
 2.0  2   c-    o        0.1012  -0.1012
 1.0  1   c-    o-       0.0337  -0.5337
 2.0  2   c-    o_1      0.3241  -0.3241
 2.0  2   c-    op       0.3241  -0.3241
 2.0  2   c-    p       -0.0857   0.0857
 2.0  2   c-    s       -0.0087   0.0087
 2.0  2   c-    s-      -0.1223  -0.3777
 2.0  2   c-    si      -0.2775   0.2775
 2.0  1   c=    c=       0.0000   0.0000
 2.0  1   c=    c=1      0.0000   0.0000
 2.0  1   c=    c=2      0.0000   0.0000
 2.0  2   c=    c_0      0.0000   0.0000
 2.0  2   c=    c_1      0.0000   0.0000
 2.0  3   c=    cl       0.1020  -0.1020
 2.0  2   c=    cp       0.0000   0.0000
 2.0  2   c=    ct       0.0852  -0.0852
 2.0  3   c=    f        0.1300  -0.1300
 1.0  1   c=    h       -0.1268   0.1268
 2.0  2   c=    i        0.0642  -0.0642
 1.0  1   c=    n        0.0000   0.0000
 2.0  2   c=    n+       0.2989  -0.0489
 2.0  3   c=    n=       0.3000  -0.3000
 2.0  3   c=    n=1      0.3000  -0.3000
 2.0  3   c=    n=2      0.3000  -0.3000
 3.1 12   c=    n_2      0.1000  -0.1000
 1.0  1   c=    na       0.0000   0.0000
 1.0  1   c=    nh       0.0000   0.0000
 2.0  2   c=    nn       0.0000   0.0000
 1.0  1   c=    np       0.0000   0.0000
 1.0  1   c=    o        0.0265  -0.0265
 2.0  2   c=    o_1      0.3583  -0.3583
 2.0  2   c=    op       0.3583  -0.3583
 2.0  2   c=    p       -0.0380   0.0380
 2.0  2   c=    s       -0.0120   0.0120
 2.0  2   c=    s'       0.0732  -0.0732
 2.0  2   c=    si      -0.2270   0.2270
 2.0  2   c=    sp       0.0732  -0.0732
 2.0  1   c=1   c=1      0.0000   0.0000
 2.0  1   c=1   c=2      0.0000   0.0000
 2.0  2   c=1   c_0      0.0000   0.0000
 2.0  2   c=1   c_1      0.0000   0.0000
 2.0  3   c=1   cl       0.1020  -0.1020
 2.0  2   c=1   cp       0.0000   0.0000
 2.0  2   c=1   ct       0.0852  -0.0852
 2.0  3   c=1   f        0.1300  -0.1300
 1.0  1   c=1   h       -0.1268   0.1268
 2.0  2   c=1   i        0.0642  -0.0642
 1.0  1   c=1   n        0.0000   0.0000
 2.0  2   c=1   n+       0.2989  -0.0489
 2.0  3   c=1   n=       0.3000  -0.3000
 2.0  3   c=1   n=1      0.3000  -0.3000
 2.0  3   c=1   n=2      0.3000  -0.3000
 1.0  1   c=1   na       0.0000   0.0000
 1.0  1   c=1   nh       0.0000   0.0000
 2.0  2   c=1   nn       0.0000   0.0000
 1.0  1   c=1   np       0.0000   0.0000
 1.0  1   c=1   o        0.0265  -0.0265
 2.0  2   c=1   o_1      0.3583  -0.3583
 2.0  2   c=1   op       0.3583  -0.3583
 2.0  2   c=1   p       -0.0380   0.0380
 2.0  2   c=1   s       -0.0120   0.0120
 2.0  2   c=1   s'       0.0732  -0.0732
 2.0  2   c=1   si      -0.2270   0.2270
 2.0  2   c=1   sp       0.0732  -0.0732
 2.0  1   c=2   c=2      0.0000   0.0000
 2.0  2   c=2   c_0      0.0000   0.0000
 2.0  2   c=2   c_1      0.0000   0.0000
 2.0  3   c=2   cl       0.1020  -0.1020
 2.0  2   c=2   cp       0.0000   0.0000
 2.0  2   c=2   ct       0.0852  -0.0852
 2.0  3   c=2   f        0.1300  -0.1300
 1.0  1   c=2   h       -0.1268   0.1268
 2.0  2   c=2   i        0.0642  -0.0642
 1.0  1   c=2   n        0.0000   0.0000
 2.0  2   c=2   n+       0.2989  -0.0489
 2.0  3   c=2   n=       0.3000  -0.3000
 2.0  3   c=2   n=1      0.3000  -0.3000
 2.0  3   c=2   n=2      0.3000  -0.3000
 3.1 12   c=2   n_2      0.1000  -0.1000
 1.0  1   c=2   na       0.0000   0.0000
 1.0  1   c=2   nh       0.0000   0.0000
 2.0  2   c=2   nn       0.0000   0.0000
 1.0  1   c=2   np       0.0000   0.0000
 1.0  1   c=2   o        0.0265  -0.0265
 2.1  8   c=2   o=       0.1200  -0.1200
 2.0  2   c=2   o_1      0.3583  -0.3583
 2.0  2   c=2   op       0.3583  -0.3583
 2.0  2   c=2   p       -0.0380   0.0380
 2.0  2   c=2   s       -0.0120   0.0120
 2.0  2   c=2   s'       0.0732  -0.0732
 2.0  2   c=2   si      -0.2270   0.2270
 2.0  2   c=2   sp       0.0732  -0.0732
 2.0  2   c_0   c_0      0.0000   0.0000
 2.0  2   c_0   c_1      0.0000   0.0000
 2.0  3   c_0   cl       0.1020  -0.1020
 2.0  2   c_0   cp       0.0000   0.0000
 2.0  2   c_0   ct      -0.0927   0.0927
 2.0  3   c_0   f        0.1300  -0.1300
 1.0  1   c_0   h       -0.0456   0.0456
 2.0  2   c_0   i       -0.1291   0.1291
 1.0  1   c_0   n        0.0000   0.0000
 2.0  2   c_0   n+       0.1331   0.1169
 2.0  2   c_0   n=       0.0362  -0.0362
 2.0  2   c_0   n=1      0.0362  -0.0362
 2.0  2   c_0   n=2      0.0362  -0.0362
 2.0  2   c_0   nh      -0.1422   0.1422
 2.0  2   c_0   nn       0.0362  -0.0362
 2.0  2   c_0   np       0.0362  -0.0362
 2.0  2   c_0   nt       0.1641  -0.1641
 1.0  1   c_0   o        0.0030  -0.0030
 1.0  1   c_0   o_1      0.3964  -0.3964
 1.0  1   c_0   op       0.0283  -0.0283
 2.0  2   c_0   p       -0.2396   0.2396
 2.0  2   c_0   s       -0.0140   0.0140
 2.0  3   c_0   s'       0.0000   0.0000
 2.0  2   c_0   si      -0.4405   0.4405
 1.0  1   c_0   sp      -0.0130   0.0130
 2.0  2   c_1   c_1      0.0000   0.0000
 2.0  3   c_1   cl       0.1020  -0.1020
 2.1  6   c_1   cp       0.0180  -0.0180
 2.0  2   c_1   cp       0.0000   0.0000
 2.0  2   c_1   ct      -0.0927   0.0927
 2.0  3   c_1   f        0.1300  -0.1300
 1.0  1   c_1   h       -0.0456   0.0456
 2.0  2   c_1   i       -0.1291   0.1291
 1.0  1   c_1   n        0.0000   0.0000
 2.0  2   c_1   n+       0.1331   0.1169
 2.0  2   c_1   n=       0.0362  -0.0362
 2.0  2   c_1   n=1      0.0362  -0.0362
 2.0  2   c_1   n=2      0.0362  -0.0362
 2.1  7   c_1   n_2      0.1110  -0.1110
 2.0  2   c_1   nh      -0.1422   0.1422
 2.0  2   c_1   nn       0.0362  -0.0362
 2.0  2   c_1   np       0.0362  -0.0362
 2.0  2   c_1   nt       0.1641  -0.1641
 1.0  1   c_1   o        0.0030  -0.0030
 2.1  6   c_1   o_1      0.5310  -0.5310
 2.1  6   c_1   o_2      0.1710  -0.1710
 1.0  1   c_1   op       0.0283  -0.0283
 2.0  2   c_1   p       -0.2396   0.2396
 2.0  2   c_1   s       -0.0140   0.0140
 2.0  3   c_1   s'       0.0000   0.0000
 2.0  2   c_1   si      -0.4405   0.4405
 1.0  1   c_1   sp      -0.0130   0.0130
 2.1  7   c_2   n_2      0.1110  -0.1110
 2.1  7   c_2   o_1      0.5850  -0.5850
 2.1  7   c_2   o_2      0.1890  -0.1890
 2.0  2   cl    cl       0.0000   0.0000
 2.0  3   cl    cp      -0.1020   0.1020
 2.0  2   cl    ct      -0.0319   0.0319
 2.0  2   cl    f        0.1589  -0.1589
 2.0  2   cl    h       -0.2404   0.2404
 2.0  2   cl    i       -0.0623   0.0623
 2.0  2   cl    n        0.0897  -0.0897
 2.0  2   cl    n+       0.1858   0.0642
 2.0  2   cl    n=       0.0897  -0.0897
 2.0  2   cl    n=1      0.0897  -0.0897
 2.0  2   cl    n=2      0.0897  -0.0897
 2.0  2   cl    na       0.0117  -0.0117
 2.0  2   cl    nh      -0.0854   0.0854
 2.0  2   cl    nn       0.0897  -0.0897
 2.0  2   cl    np       0.0897  -0.0897
 2.0  2   cl    o        0.0367  -0.0367
 2.0  2   cl    op       0.2585  -0.2585
 2.0  2   cl    p       -0.2544   0.2544
 3.1 12   cl    p=      -0.1200   0.1200
 2.0  2   cl    s       -0.0898   0.0898
 2.0  2   cl    s'      -0.0457   0.0457
 2.0  2   cl    si      -0.3598   0.3598
 2.0  2   cl    sp      -0.0457   0.0457
 1.0  1   cp    cp       0.0000   0.0000
 2.0  2   cp    ct       0.0852  -0.0852
 2.0  3   cp    f        0.1300  -0.1300
 1.0  1   cp    h       -0.1268   0.1268
 2.0  2   cp    i        0.0642  -0.0642
 1.0  1   cp    n        0.0000   0.0000
 2.0  2   cp    n+       0.2989  -0.0489
 2.0  2   cp    n=       0.1993  -0.1993
 2.0  2   cp    n=1      0.1993  -0.1993
 2.0  2   cp    n=2      0.1993  -0.1993
 2.1  7   cp    n_2      0.2370  -0.2370
 1.0  1   cp    na       0.0000   0.0000
 1.0  1   cp    nh      -0.0500   0.0500
 1.0  1   cp    nn       0.0827  -0.0827
 1.0  1   cp    np       0.2405  -0.2405
 1.0  1   cp    o        0.0265  -0.0265
 2.0  2   cp    o_1      0.3964  -0.3964
 2.1  6   cp    o_2      0.2790  -0.2790
 1.0  1   cp    op       0.0283  -0.0283
 2.0  4   cp    oz       0.1700  -0.1700
 1.0  2   cp    p       -0.0380   0.0380
 3.1 12   cp    p=      -0.0600   0.0600
 2.0  2   cp    s       -0.0120   0.0120
 2.0  2   cp    s'       0.0732  -0.0732
 2.2  9   cp    si      -0.1170   0.1170
 2.0  2   cp    si      -0.2270   0.2270
 1.0  4   cp    sio     -0.1500   0.1500
 1.0  1   cp    sp      -0.0130   0.0130
 1.0  1   cr    n=       0.4000  -0.4000
 1.0  1   cr    n=1      0.4000  -0.4000
 1.0  1   cr    n=2      0.4000  -0.4000
 2.0  2   cr    nr       0.0000  -0.0000
 1.0  1   ct    ct       0.0000   0.0000
 2.0  2   ct    f        0.1873  -0.1873
 2.0  2   ct    h       -0.2052   0.2052
 2.0  2   ct    i       -0.0281   0.0281
 2.0  2   ct    n        0.1204  -0.1204
 2.0  2   ct    n+       0.0992   0.1508
 2.0  2   ct    n=       0.1204  -0.1204
 2.0  2   ct    n=1      0.1204  -0.1204
 2.0  2   ct    n=2      0.1204  -0.1204
 2.0  2   ct    na      -0.0636   0.0636
 2.0  2   ct    nh      -0.0568   0.0568
 2.0  2   ct    nn       0.0920  -0.0920
 2.0  2   ct    np       0.1204  -0.1204
 2.0  2   ct    nt       0.1204  -0.1204
 2.0  2   ct    o        0.0675  -0.0675
 2.0  2   ct    p       -0.1335   0.1335
 2.0  2   ct    s       -0.0522   0.0522
 2.0  2   ct    si      -0.3266   0.3266
 2.0  4   cz    oo       0.5000  -0.5000
 2.0  4   cz    oz       0.1000  -0.1000
 2.0  2   f     f        0.0000   0.0000
 2.0  2   f     h       -0.3823   0.3823
 1.0  4   f     h*      -0.4089   0.4089
 2.0  2   f     i       -0.2234   0.2234
 2.0  2   f     n       -0.0731   0.0731
 2.0  2   f     n+       0.0062   0.2438
 2.0  2   f     n=      -0.0731   0.0731
 2.0  2   f     n=1     -0.0731   0.0731
 2.0  2   f     n=2     -0.0731   0.0731
 2.0  2   f     na      -0.1415   0.1415
 2.0  2   f     nh      -0.2220   0.2220
 2.0  2   f     nn      -0.0731   0.0731
 2.0  2   f     np      -0.0731   0.0731
 2.0  2   f     o       -0.1077   0.1077
 2.0  2   f     op       0.0888  -0.0888
 2.0  2   f     p       -0.3869   0.3869
 3.1 12   f     p=      -0.1800   0.1800
 2.0  2   f     s       -0.2380   0.2380
 2.0  2   f     s'      -0.2011   0.2011
 2.0  2   f     si      -0.4789   0.4789
 2.0  2   f     sp      -0.2011   0.2011
 2.0  2   h     h        0.0000   0.0000
 2.0  2   h     i        0.1923  -0.1923
 2.0  2   h     op       0.4943  -0.4943
 2.0  2   h     p       -0.0356   0.0356
 3.1 12   h     p=      -0.0500   0.0500
 2.0  2   h     s        0.1392  -0.1392
 2.0  2   h     s'       0.1932  -0.1932
 2.2  9   h     si      -0.1260   0.1260
 2.0  2   h     si      -0.1537   0.1537
 1.0  4   h     sio     -0.1300   0.1300
 2.0  2   h     sp       0.1932  -0.1932
 1.0  1   h*    n        0.4395  -0.4395
 2.0  2   h*    n=       0.3278  -0.3278
 2.0  2   h*    n=1      0.3278  -0.3278
 2.0  2   h*    n=2      0.3278  -0.3278
 1.0  1   h*    na       0.2487  -0.2487
 1.0  1   h*    nh       0.3925  -0.3925
 1.0  1   h*    nn       0.2487  -0.2487
 2.0  2   h*    np       0.3278  -0.3278
 1.0  1   h*    nr       0.4068  -0.4068
 2.0  2   h*    nt       0.3278  -0.3278
 1.0  1   h*    o        0.4241  -0.4241
 1.0  1   h*    o*       0.3991  -0.3991
 1.0  4   h*    osi      0.3400  -0.3400
 1.0  1   h+    n+       0.2800  -0.0300
 3.0 10   hb    ob       0.0839  -0.0839
 1.0  1   hi    nh       0.3925   0.1075
 2.1  7   hn2   n_2      0.3780  -0.3780
 2.1  6   ho2   o_2      0.4230  -0.4230
 2.0  4   ho2   oz       0.4500  -0.4500
 3.0 10   hoa   oah      0.0575  -0.0575
 3.0 10   hos   osh      0.0641  -0.0641
 2.2  9   hsi   si      -0.1260   0.1260
 2.0  2   i     i        0.0000   0.0000
 2.0  2   i     n        0.1554  -0.1554
 2.0  2   i     n+       0.2615  -0.0115
 2.0  2   i     n=       0.1554  -0.1554
 2.0  2   i     n=1      0.1554  -0.1554
 2.0  2   i     n=2      0.1554  -0.1554
 2.0  2   i     na       0.0714  -0.0714
 2.0  2   i     nh      -0.0356   0.0358
 2.0  2   i     nn       0.1554  -0.1554
 2.0  2   i     np       0.1554  -0.1554
 2.0  2   i     o        0.0924  -0.0924
 2.0  2   i     op       0.3297  -0.3297
 2.0  2   i     p       -0.2110   0.2110
 2.0  2   i     s       -0.0345   0.0345
 2.0  2   i     s'       0.0140  -0.0140
 2.0  2   i     si      -0.3263   0.3263
 2.0  2   i     sp       0.0140  -0.0140
 2.0  2   n     n        0.0000   0.0000
 2.0  2   n     n+       0.0883   0.1617
 2.0  2   n     n=       0.0000   0.0000
 2.0  2   n     n=1      0.0000   0.0000
 2.0  2   n     n=2      0.0000   0.0000
 2.0  2   n     na      -0.0742   0.0742
 2.0  2   n     nh      -0.1637   0.1637
 2.0  2   n     nn       0.0000   0.0000
 2.0  2   n     np       0.0000   0.0000
 2.0  2   n     o       -0.0427   0.0427
 2.0  2   n     o_1      0.1684  -0.1684
 2.0  2   n     op       0.1684  -0.1684
 2.0  2   n     p       -0.3359   0.3359
 3.1 12   n     p=      -0.1200   0.1200
 2.0  2   n     s       -0.1753   0.1753
 2.0  2   n     s'      -0.1346   0.1346
 2.0  2   n     si      -0.4368   0.4368
 2.0  2   n     sp      -0.1346   0.1346
 2.0  2   n+    n+       0.0000   0.0000
 2.0  2   n+    n=       0.1617   0.0883
 2.0  2   n+    n=1      0.1617   0.0883
 2.0  2   n+    n=2      0.1617   0.0883
 2.0  2   n+    na       0.0850   0.1650
 2.0  2   n+    nh      -0.0044   0.2544
 2.0  2   n+    nn       0.1617   0.0883
 2.0  2   n+    np       0.1617   0.0883
 2.0  2   n+    o        0.1250   0.1250
 2.0  2   n+    o_1      0.3418  -0.0918
 2.0  2   n+    op       0.3418  -0.0918
 2.0  2   n+    p       -0.1994   0.4494
 2.0  2   n+    s       -0.0255   0.2755
 2.0  2   n+    s'       0.0159   0.2341
 2.0  2   n+    si      -0.3083   0.5583
 2.0  2   n+    sp       0.0159   0.2341
 2.0  2   n=    n=       0.0000   0.0000
 2.0  2   n=    n=1      0.0000   0.0000
 2.0  2   n=    n=2      0.0000   0.0000
 2.0  2   n=    na      -0.0742   0.0742
 2.0  2   n=    nh      -0.1637   0.1637
 2.0  2   n=    nn       0.0000   0.0000
 2.0  2   n=    np       0.0000   0.0000
 2.0  2   n=    o       -0.0427   0.0427
 2.0  2   n=    o_1      0.1684  -0.1684
 2.0  2   n=    op       0.1684  -0.1684
 2.0  2   n=    p       -0.3359   0.3359
 3.1 12   n=    p=      -0.3500   0.3500
 2.0  2   n=    s       -0.1753   0.1753
 2.0  2   n=    s'      -0.1346   0.1346
 2.0  2   n=    si      -0.4368   0.4368
 2.0  2   n=    sp      -0.1346   0.1346
 2.0  2   n=1   n=1      0.0000   0.0000
 2.0  2   n=1   n=2      0.0000   0.0000
 2.0  2   n=1   na      -0.0742   0.0742
 2.0  2   n=1   nh      -0.1637   0.1637
 2.0  2   n=1   nn       0.0000   0.0000
 2.0  2   n=1   np       0.0000   0.0000
 2.0  2   n=1   o       -0.0427   0.0427
 2.0  2   n=1   o_1      0.1684  -0.1684
 2.0  2   n=1   op       0.1684  -0.1684
 2.0  2   n=1   p       -0.3359   0.3359
 2.0  2   n=1   s       -0.1753   0.1753
 2.0  2   n=1   s'      -0.1346   0.1346
 2.0  2   n=1   si      -0.4368   0.4368
 2.0  2   n=1   sp      -0.1346   0.1346
 2.0  2   n=2   n=2      0.0000   0.0000
 2.0  2   n=2   na      -0.0742   0.0742
 2.0  2   n=2   nh      -0.1637   0.1637
 2.0  2   n=2   nn       0.0000   0.0000
 2.0  2   n=2   np       0.0000   0.0000
 2.0  2   n=2   o       -0.0427   0.0427
 2.0  2   n=2   o=       0.1684  -0.1684
 2.0  2   n=2   o_1      0.1684  -0.1684
 2.0  2   n=2   op       0.1684  -0.1684
 2.0  2   n=2   p       -0.3359   0.3359
 2.0  2   n=2   s       -0.1753   0.1753
 2.0  2   n=2   s'      -0.1346   0.1346
 2.0  2   n=2   si      -0.4368   0.4368
 2.0  2   n=2   sp      -0.1346   0.1346
 2.0  2   na    na       0.0000   0.0000
 2.0  2   na    nh      -0.0919   0.0919
 2.0  2   na    nn       0.0371  -0.0371
 2.0  2   na    np       0.0742  -0.0742
 2.0  2   na    o        0.0254  -0.0254
 2.0  2   na    o_1      0.2369  -0.2369
 2.0  2   na    op       0.2369  -0.2369
 2.0  2   na    p       -0.2518   0.2518
 2.0  2   na    s       -0.0966   0.0966
 2.0  2   na    s'      -0.0551   0.0551
 2.0  2   na    si      -0.3501   0.3501
 2.0  2   na    sp      -0.0551   0.0551
 2.0  2   nh    nh       0.0000   0.0000
 2.0  2   nh    nn       0.1637  -0.1637
 1.0  1   nh    np      -0.2823   0.2823
 2.0  2   nh    o       -0.1090  -0.1090
 2.0  2   nh    o_1      0.3148  -0.3148
 2.0  2   nh    op       0.3148  -0.3148
 2.0  2   nh    p       -0.1375   0.1375
 2.0  2   nh    s        0.0046  -0.0046
 2.0  2   nh    s'       0.0454  -0.0454
 2.0  2   nh    si      -0.2278   0.2278
 2.0  2   nh    sp       0.0454  -0.0454
 2.0  2   nn    nn       0.0000   0.0000
 2.0  2   nn    np       0.0000   0.0000
 2.0  2   nn    o       -0.0427   0.0427
 2.0  2   nn    o_1      0.1684  -0.1684
 2.0  2   nn    op       0.1684  -0.1684
 2.0  2   nn    p       -0.3359   0.3359
 2.0  2   nn    s       -0.1753   0.1753
 2.0  2   nn    s'      -0.1346   0.1346
 2.0  2   nn    si      -0.4368   0.4368
 2.0  2   nn    sp      -0.1346   0.1346
 1.0  1   np    np       0.0000   0.0000
 2.0  2   np    o       -0.0427   0.0427
 2.0  2   np    o_1      0.1684  -0.1684
 2.0  2   np    op       0.1684  -0.1684
 2.0  2   np    p       -0.3359   0.3359
 2.0  2   np    s       -0.1753   0.1753
 2.0  2   np    s'      -0.1346   0.1346
 2.0  2   np    si      -0.4368   0.4368
 2.0  2   np    sp      -0.1346   0.1346
 2.1  8   nt    nt       0.0000   0.0000
 2.1  8   nz    nz       0.0000   0.0000
 2.0  2   o     o        0.0000   0.0000
 2.0  2   o     op       0.1962  -0.1962
 2.0  2   o     p       -0.2548   0.2548
 3.1 12   o     p=      -0.1400   0.1400
 2.0  2   o     s       -0.1143   0.1143
 2.0  2   o     s'      -0.0766   0.0766
 2.0  2   o     si      -0.3425   0.3425
 2.0  2   o     sp      -0.0766   0.0766
 2.0  3   o-    p       -0.8500   0.3500
 2.1  8   o-    s'      -0.1143   0.1143
 2.1  8   o=    o=       0.0000   0.0000
 2.1  8   o=    s'      -0.1143   0.1143
 2.0  2   o_1   o_1      0.0000   0.0000
 2.0  2   o_1   op       0.0000   0.0000
 2.0  2   o_1   p       -0.4933   0.4933
 2.0  2   o_1   s       -0.3386   0.3386
 2.0  2   o_1   s'      -0.3024   0.3024
 2.0  2   o_1   si      -0.5883   0.5883
 2.0  2   o_1   sp      -0.3024   0.3024
 3.0 10   oas   sz      -0.1265   0.1265
 3.0 10   ob    sz      -0.1392   0.1392
 2.0  2   op    op       0.0000   0.0000
 2.0  2   op    p       -0.4933   0.4933
 2.0  2   op    s       -0.3386   0.3386
 2.0  2   op    s'      -0.3024   0.3024
 2.0  2   op    si      -0.5883   0.5883
 2.0  2   op    sp      -0.3024   0.3024
 3.0 10   osh   sz      -0.1303   0.1303
 1.0  4   osi   sio     -0.2200   0.2200
 3.0 10   oss   sz      -0.1309   0.1309
 2.0  2   p     p        0.0000   0.0000
 2.0  2   p     s        0.1600  -0.1600
 2.0  2   p     s'       0.2106  -0.2106
 2.0  2   p     s-       0.1824  -0.6824
 2.0  2   p     si      -0.1069   0.1069
 2.0  2   p     sp       0.2106  -0.2106
 2.0  2   s     s        0.0000   0.0000
 2.0  2   s     s'       0.0455  -0.0455
 2.0  2   s     si      -0.2634   0.2634
 2.0  2   s     sp       0.0455  -0.0455
 2.0  2   s'    s'       0.0000   0.0000
 2.0  2   s'    si      -0.3172   0.3172
 2.0  2   s'    sp       0.0000   0.0000
 2.2  9   si    si       0.0000   0.0000
 2.0  2   si    si       0.0000   0.0000
 2.0  2   si    sp       0.3172  -0.3172
 2.0  2   sp    sp       0.0000   0.0000


#quadratic_bond       cff91_auto

> E = K2 * (R - R0)^2

!Ver Ref    I     J       R0         K2
!--- ---  ----- -----  -------    --------
 2.0  2   br_   br_     2.2900    175.6329
 2.0  2   br_   c'_     1.8750    228.2808
 2.0  2   br_   c3m_    1.9200    223.6000
 2.0  2   br_   c4m_    1.9200    223.6000
 2.0  2   br_   c=_     1.8800    253.7008
 2.0  3   br_   c=_1    1.8800    253.7008
 2.0  3   br_   c=_2    1.8800    253.7008
 2.0  3   br_   c=_3    1.8800    253.7008
 2.0  2   br_   c_      1.9200    223.6000
 2.0  2   br_   cl_     2.1320    209.1876
 2.0  2   br_   cp_     1.9200    223.6000
 2.0  2   br_   ct_     1.8250    268.8528
 2.0  2   br_   f_      1.7950    193.5000
 2.0  2   br_   h_      1.5080    314.1728
 2.0  2   br_   i_      2.4660    165.6156
 2.0  2   br_   n+_     1.8370    196.5940
 2.0  2   br_   n3m_    1.8370    203.8340
 2.0  2   br_   n4m_    1.8370    203.8340
 2.0  2   br_   n=_     1.8100    259.1980
 2.0  3   br_   n=_1    1.8100    259.1980
 2.0  3   br_   n=_2    1.8100    259.1980
 2.0  3   br_   n=_3    1.8100    259.1980
 2.0  2   br_   n_      1.8100    206.3980
 2.0  2   br_   na_     1.8370    203.8340
 2.0  2   br_   np_     1.8100    259.1980
 2.0  2   br_   o'_     1.7550    233.2954
 2.0  2   br_   o_      1.7980    284.7988
 2.0  2   br_   op_     1.7550    260.8954
 2.0  2   br_   p_      2.1800    183.1472
 2.0  2   br_   s'_     2.1450    187.6017
 2.0  2   br_   s3e_    2.1750    187.8836
 2.0  2   br_   s4e_    2.1750    187.8836
 2.0  2   br_   s_      2.1750    187.8836
 2.0  2   br_   si_     2.2350    180.2320
 2.0  2   br_   sp_     2.1450    172.8017
 2.0  2   c'_   c'_     1.5000    266.4000
 2.0  2   c'_   c3m_    1.5200    283.0924
 2.0  2   c'_   c4m_    1.5200    283.0924
 2.0  2   c'_   c=_     1.5000    322.8000
 2.0  3   c'_   c=_1    1.5000    322.8000
 2.0  3   c'_   c=_2    1.5000    322.8000
 2.0  3   c'_   c=_3    1.5000    322.8000
 2.0  2   c'_   c_      1.5200    283.0924
 2.0  2   c'_   cl_     1.7270    249.8588
 2.0  2   c'_   cp_     1.5000    284.3316
 2.0  2   c'_   ct_     1.4200    311.1492
 2.0  2   c'_   f_      1.3900    217.7092
 2.0  2   c'_   h_      1.1050    340.6175
 2.0  2   c'_   i_      2.0610    208.6024
 2.0  2   c'_   n3m_    1.4460    272.0000
 2.0  2   c'_   n4m_    1.4000    332.0000
 2.0  2   c'_   n=_     1.4050    296.2996
 2.0  3   c'_   n=_1    1.4050    296.2996
 2.0  3   c'_   n=_2    1.4050    296.2996
 2.0  3   c'_   n=_3    1.4050    296.2996
 2.0  2   c'_   n_      1.3600    388.0000
 2.0  2   c'_   np_     1.4050    296.2996
 2.0  2   c'_   o'_     1.2200    615.3220
 2.0  2   c'_   o-_     1.2500    572.8860
 2.0  2   c'_   o_      1.3400    400.0000
 2.0  2   c'_   op_     1.3500    294.1008
 2.0  2   c'_   p_      1.7200    241.3820
 2.0  2   c'_   s'_     1.6110    510.2775
 2.0  2   c'_   s-_     1.6800    280.3060
 2.0  2   c'_   s3e_    1.7700    175.0035
 2.0  2   c'_   s4e_    1.7700    175.0035
 2.0  2   c'_   s_      1.7700    175.0035
 2.0  2   c'_   si_     1.8300    239.3552
 2.0  2   c'_   sp_     1.7400    215.3532
 2.0  2   c3m_  c3m_    1.5100    322.7158
 2.0  2   c3m_  c4m_    1.5260    322.7158
 2.0  2   c3m_  c=_     1.5000    322.8000
 2.0  3   c3m_  c=_1    1.5000    322.8000
 2.0  3   c3m_  c=_2    1.5000    322.8000
 2.0  3   c3m_  c=_3    1.5000    322.8000
 2.0  2   c3m_  c_      1.5260    322.7158
 2.0  2   c3m_  cl_     1.7610    314.0000
 2.0  2   c3m_  cp_     1.5100    283.0924
 2.0  2   c3m_  ct_     1.4000    340.0000
 2.0  2   c3m_  f_      1.3630    496.0000
 2.0  2   c3m_  h_      1.1050    340.6175
 2.0  2   c3m_  i_      2.1200    200.0000
 2.0  2   c3m_  n+_     1.4620    270.8836
 2.0  2   c3m_  n3m_    1.4850    356.5988
 2.0  2   c3m_  n4m_    1.4700    356.5988
 2.0  2   c3m_  n=_     1.4750    336.8000
 2.0  3   c3m_  n=_1    1.4750    336.8000
 2.0  3   c3m_  n=_2    1.4750    336.8000
 2.0  3   c3m_  n=_3    1.4750    336.8000
 2.0  2   c3m_  n_      1.4600    377.5752
 2.0  2   c3m_  na_     1.4700    356.5988
 2.0  2   c3m_  np_     1.4750    336.8000
 2.0  2   c3m_  o'_     1.3800    318.9484
 2.0  2   c3m_  o3e_    1.4340    273.2000
 2.0  2   c3m_  o4e_    1.4250    273.2000
 2.0  2   c3m_  o_      1.4250    273.2000
 2.0  2   c3m_  op_     1.3800    346.5484
 2.0  2   c3m_  p_      1.7500    249.1344
 2.0  2   c3m_  s'_     1.7700    257.3324
 2.0  2   c3m_  s3e_    1.8000    228.0000
 2.0  2   c3m_  s4e_    1.8000    228.0000
 2.0  2   c3m_  s_      1.8000    228.0000
 2.0  2   c3m_  si_     1.8090    238.0000
 2.0  2   c3m_  sp_     1.7700    242.5324
 2.0  2   c4m_  c4m_    1.5520    322.7158
 2.0  2   c4m_  c=_     1.5000    322.8000
 2.0  3   c4m_  c=_1    1.5000    322.8000
 2.0  3   c4m_  c=_2    1.5000    322.8000
 2.0  3   c4m_  c=_3    1.5000    322.8000
 2.0  2   c4m_  c_      1.5260    322.7158
 2.0  2   c4m_  cl_     1.7610    314.0000
 2.0  2   c4m_  cp_     1.5100    283.0924
 2.0  2   c4m_  ct_     1.4000    340.0000
 2.0  2   c4m_  f_      1.3630    496.0000
 2.0  2   c4m_  h_      1.1050    340.6175
 2.0  2   c4m_  i_      2.1200    200.0000
 2.0  2   c4m_  n+_     1.4620    270.8836
 2.0  2   c4m_  n3m_    1.4700    356.5988
 2.0  2   c4m_  n4m_    1.4670    356.5988
 2.0  2   c4m_  n=_     1.4750    336.8000
 2.0  3   c4m_  n=_1    1.4750    336.8000
 2.0  3   c4m_  n=_2    1.4750    336.8000
 2.0  3   c4m_  n=_3    1.4750    336.8000
 2.0  2   c4m_  n_      1.4600    377.5752
 2.0  2   c4m_  na_     1.4700    356.5988
 2.0  2   c4m_  np_     1.4750    336.8000
 2.0  2   c4m_  o'_     1.3800    318.9484
 2.0  2   c4m_  o3e_    1.4250    273.2000
 2.0  2   c4m_  o4e_    1.4462    273.2000
 2.0  2   c4m_  o_      1.4250    273.2000
 2.0  2   c4m_  op_     1.3800    346.5484
 2.0  2   c4m_  p_      1.7500    249.1344
 2.0  2   c4m_  s'_     1.7700    257.3324
 2.0  2   c4m_  s3e_    1.8000    228.0000
 2.0  2   c4m_  s4e_    1.8470    228.0000
 2.0  2   c4m_  s_      1.8000    228.0000
 2.0  2   c4m_  si_     1.8090    238.0000
 2.0  2   c4m_  sp_     1.7700    242.5324
 2.0  2   c=_   c=_     1.3300    655.2000
 2.0  2   c=_   c_      1.5000    322.8000
 2.0  2   c=_   cl_     1.7320    278.5132
 2.0  2   c=_   cp_     1.5000    322.8000
 2.0  2   c=_   ct_     1.4250    337.6424
 2.0  2   c=_   f_      1.3950    285.1320
 2.0  2   c=_   h_      1.0900    361.6000
 2.0  2   c=_   i_      2.0660    233.4432
 2.0  2   c=_   n3m_    1.4370    273.7168
 2.0  2   c=_   n4m_    1.4370    273.7168
 2.0  2   c=_   n=_     1.2600    560.0000
 2.0  2   c=_   n_      1.4100    279.0740
 2.0  2   c=_   na_     1.4370    273.7168
 2.0  2   c=_   np_     1.4100    331.8740
 2.0  2   c=_   o'_     1.3550    312.9116
 2.0  2   c=_   o_      1.3680    355.1988
 2.0  2   c=_   op_     1.3550    340.5116
 2.0  2   c=_   p_      1.7250    250.9988
 2.0  2   c=_   s'_     1.7450    255.7880
 2.0  2   c=_   s3e_    1.7750    254.9440
 2.0  2   c=_   s4e_    1.7750    254.9440
 2.0  2   c=_   s_      1.7750    254.9440
 2.0  2   c=_   si_     1.8350    241.0424
 2.0  2   c=_   sp_     1.7450    240.9880
 2.0  3   c=_1  c=_1    1.4800    320.0000
 2.0  3   c=_1  c=_2    1.4800    320.0000
 2.0  3   c=_1  c=_3    1.3300    655.2000
 2.0  3   c=_1  c_      1.5000    322.8000
 2.0  3   c=_1  cl_     1.7320    278.5132
 2.0  3   c=_1  cp_     1.5000    322.8000
 2.0  3   c=_1  ct_     1.4250    337.6424
 2.0  3   c=_1  f_      1.3950    285.1320
 2.0  3   c=_1  h_      1.0900    361.6000
 2.0  3   c=_1  i_      2.0660    233.4432
 2.0  3   c=_1  n3m_    1.4370    273.7168
 2.0  3   c=_1  n4m_    1.4370    273.7168
 2.0  3   c=_1  n=_1    1.4100    331.8740
 2.0  3   c=_1  n=_2    1.4100    331.8740
 2.0  3   c=_1  n=_3    1.2600    560.0000
 2.0  3   c=_1  n_      1.4100    279.0740
 2.0  3   c=_1  na_     1.4370    273.7168
 2.0  3   c=_1  np_     1.4100    331.8740
 2.0  3   c=_1  o'_     1.3550    312.9116
 2.0  3   c=_1  o_      1.3680    355.1988
 2.0  3   c=_1  op_     1.3550    340.5116
 2.0  3   c=_1  p_      1.7250    250.9988
 2.0  3   c=_1  s'_     1.7450    255.7880
 2.0  3   c=_1  s3e_    1.7750    254.9440
 2.0  3   c=_1  s4e_    1.7750    254.9440
 2.0  3   c=_1  s_      1.7750    254.9440
 2.0  3   c=_1  si_     1.8350    241.0424
 2.0  3   c=_1  sp_     1.7450    240.9880
 2.0  3   c=_2  c=_2    1.4100    480.0000
 2.0  3   c=_2  c=_3    1.4800    320.0000
 2.0  3   c=_2  c_      1.5000    322.8000
 2.0  3   c=_2  cl_     1.7320    278.5132
 2.0  3   c=_2  cp_     1.5000    322.8000
 2.0  3   c=_2  ct_     1.4250    337.6424
 2.0  3   c=_2  f_      1.3950    285.1320
 2.0  3   c=_2  h_      1.0900    361.6000
 2.0  3   c=_2  i_      2.0660    233.4432
 2.0  3   c=_2  n3m_    1.4370    273.7168
 2.0  3   c=_2  n4m_    1.4370    273.7168
 2.0  3   c=_2  n=_1    1.4100    331.8740
 2.0  3   c=_2  n=_2    1.3430    493.5268
 2.0  3   c=_2  n=_3    1.4100    331.8740
 2.0  3   c=_2  n_      1.4100    279.0740
 2.0  3   c=_2  na_     1.4370    273.7168
 2.0  3   c=_2  np_     1.4100    331.8740
 2.0  3   c=_2  o'_     1.3550    312.9116
 2.0  3   c=_2  o_      1.3680    355.1988
 2.0  3   c=_2  op_     1.3550    340.5116
 2.0  3   c=_2  p_      1.7250    250.9988
 2.0  3   c=_2  s'_     1.7450    255.7880
 2.0  3   c=_2  s3e_    1.7750    254.9440
 2.0  3   c=_2  s4e_    1.7750    254.9440
 2.0  3   c=_2  s_      1.7750    254.9440
 2.0  3   c=_2  si_     1.8350    241.0424
 2.0  3   c=_2  sp_     1.7450    240.9880
 2.0  3   c=_3  c=_3    1.3300    655.2000
 2.0  3   c=_3  c_      1.5000    322.8000
 2.0  3   c=_3  cl_     1.7320    278.5132
 2.0  3   c=_3  cp_     1.5000    322.8000
 2.0  3   c=_3  ct_     1.4250    337.6424
 2.0  3   c=_3  f_      1.3950    285.1320
 2.0  3   c=_3  h_      1.0900    361.6000
 2.0  3   c=_3  i_      2.0660    233.4432
 2.0  3   c=_3  n3m_    1.4370    273.7168
 2.0  3   c=_3  n4m_    1.4370    273.7168
 2.0  3   c=_3  n=_1    1.2600    560.0000
 2.0  3   c=_3  n=_2    1.4100    331.8740
 2.0  3   c=_3  n=_3    1.2600    560.0000
 2.0  3   c=_3  n_      1.4100    279.0740
 2.0  3   c=_3  na_     1.4370    273.7168
 2.0  3   c=_3  np_     1.4100    331.8740
 2.0  3   c=_3  o'_     1.3550    312.9116
 2.0  3   c=_3  o_      1.3680    355.1988
 2.0  3   c=_3  op_     1.3550    340.5116
 2.0  3   c=_3  p_      1.7250    250.9988
 2.0  3   c=_3  s'_     1.7450    255.7880
 2.0  3   c=_3  s3e_    1.7750    254.9440
 2.0  3   c=_3  s4e_    1.7750    254.9440
 2.0  3   c=_3  s_      1.7750    254.9440
 2.0  3   c=_3  si_     1.8350    241.0424
 2.0  3   c=_3  sp_     1.7450    240.9880
 2.0  2   c_    c_      1.5260    322.7158
 2.0  2   c_    cl_     1.7610    314.0000
 2.0  2   c_    cp_     1.5100    283.0924
 2.0  2   c_    ct_     1.4000    340.0000
 2.0  2   c_    f_      1.3630    496.0000
 2.0  2   c_    h_      1.1050    340.6175
 2.0  2   c_    i_      2.1200    200.0000
 2.0  2   c_    n+_     1.4620    270.8836
 2.0  2   c_    n3m_    1.4700    356.5988
 2.0  2   c_    n4m_    1.4700    356.5988
 2.0  2   c_    n=_     1.4750    336.8000
 2.0  3   c_    n=_1    1.4750    336.8000
 2.0  3   c_    n=_2    1.4750    336.8000
 2.0  3   c_    n=_3    1.4750    336.8000
 2.0  2   c_    n_      1.4600    377.5752
 2.0  2   c_    na_     1.4700    356.5988
 2.0  2   c_    np_     1.4750    336.8000
 2.0  2   c_    o'_     1.3800    318.9484
 2.0  2   c_    o_      1.4250    273.2000
 2.0  2   c_    op_     1.3800    346.5484
 2.0  2   c_    p_      1.7500    249.1344
 2.0  2   c_    s'_     1.7700    257.3324
 2.0  2   c_    s_      1.8000    228.0000
 2.0  2   c_    si_     1.8090    238.0000
 2.0  2   c_    sp_     1.7700    242.5324
 2.0  2   ci_   ci_     1.3900    280.0000
 2.0  2   ci_   h_      1.0800    363.4164
 2.0  2   ci_   ni_     1.3800    320.0000
 2.0  2   cl_   cl_     1.9880    236.5339
 2.0  2   cl_   cp_     1.7610    314.0000
 2.0  2   cl_   ct_     1.6770    292.1952
 2.0  2   cl_   f_      1.6470    207.1180
 2.0  2   cl_   h_      1.3600    345.9024
 2.0  2   cl_   i_      2.3180    189.3396
 2.0  2   cl_   n+_     1.6890    217.7248
 2.0  2   cl_   n3m_    1.6890    226.4260
 2.0  2   cl_   n4m_    1.6890    226.4260
 2.0  2   cl_   n=_     1.6620    280.3604
 2.0  3   cl_   n=_1    1.6620    280.3604
 2.0  3   cl_   n=_2    1.6620    280.3604
 2.0  3   cl_   n=_3    1.6620    280.3604
 2.0  2   cl_   n_      1.6620    227.5604
 2.0  2   cl_   na_     1.6890    226.4260
 2.0  2   cl_   np_     1.6620    280.3604
 2.0  2   cl_   o'_     1.6070    251.7939
 2.0  2   cl_   o_      1.6500    307.0632
 2.0  2   cl_   op_     1.6070    279.3939
 2.0  2   cl_   p_      2.0430    208.8228
 2.0  2   cl_   s'_     1.9970    211.1368
 2.0  2   cl_   s3e_    2.0270    212.0812
 2.0  2   cl_   s4e_    2.0270    212.0812
 2.0  2   cl_   s_      2.0270    212.0812
 2.0  2   cl_   si_     2.0870    207.9748
 2.0  2   cl_   sp_     1.9970    196.3368
 2.0  2   cp_   cp_     1.3900    480.0000
 2.0  2   cp_   ct_     1.4000    321.6716
 2.0  2   cp_   f_      1.3630    496.0000
 2.0  2   cp_   h_      1.0800    363.4164
 2.0  2   cp_   i_      2.0410    217.4512
 2.0  2   cp_   n+_     1.4120    251.3344
 2.0  2   cp_   n3m_    1.4200    280.0000
 2.0  2   cp_   n4m_    1.4200    280.0000
 2.0  2   cp_   n=_     1.3850    316.0380
 2.0  3   cp_   n=_1    1.3850    316.0380
 2.0  3   cp_   n=_2    1.3850    316.0380
 2.0  3   cp_   n=_3    1.3850    316.0380
 2.0  2   cp_   n_      1.4200    280.0000
 2.0  2   cp_   na_     1.4120    257.7752
 2.0  2   cp_   np_     1.3500    440.0000
 2.0  2   cp_   o'_     1.3300    297.4852
 2.0  2   cp_   o_      1.3700    384.0000
 2.0  2   cp_   op_     1.3700    420.0000
 2.0  2   cp_   p_      1.7000    235.0428
 2.0  2   cp_   s'_     1.7200    239.8024
 2.0  2   cp_   s3e     1.7300    228.0000
 2.0  2   cp_   s4e     1.7300    228.0000
 2.0  2   cp_   s_      1.7300    228.0000
 2.0  2   cp_   si_     1.8100    225.1676
 2.0  2   cp_   sp_     1.7106    320.0000
 2.0  2   cr_   n=_     1.2600    560.0000
 2.0  3   cr_   n=_1    1.2600    560.0000
 2.0  3   cr_   n=_2    1.2600    560.0000
 2.0  3   cr_   n=_3    1.2600    560.0000
 2.0  2   cr_   n_      1.3200    388.0000
 2.0  2   ct_   ct_     1.2040    800.0000
 2.0  2   ct_   f_      1.3400    278.3932
 2.0  2   ct_   h_      1.0530    316.9016
 2.0  2   ct_   i_      2.0110    248.9268
 2.0  2   ct_   n+_     1.3820    278.3768
 2.0  2   ct_   n3m_    1.3820    286.8096
 2.0  2   ct_   n4m_    1.3820    286.8096
 2.0  2   ct_   n=_     1.3550    342.2448
 2.0  3   ct_   n=_1    1.3550    342.2448
 2.0  3   ct_   n=_2    1.3550    342.2448
 2.0  3   ct_   n=_3    1.3550    342.2448
 2.0  2   ct_   n_      1.3550    289.4448
 2.0  2   ct_   na_     1.3820    286.8096
 2.0  2   ct_   nt_     1.1580    880.0000
 2.0  2   ct_   o'_     1.3000    318.8680
 2.0  2   ct_   o_      1.3130    367.8164
 2.0  2   ct_   op_     1.3000    346.4680
 2.0  2   ct_   p_      1.6700    273.4668
 2.0  2   ct_   s'_     1.6900    270.8344
 2.0  2   ct_   s3e_    1.7200    271.4328
 2.0  2   ct_   s4e_    1.7200    271.4328
 2.0  2   ct_   s_      1.7200    271.4328
 2.0  2   ct_   si_     1.7800    267.2964
 2.0  2   ct_   sp_     1.6900    256.0344
 2.0  2   d_    d_      0.7416    398.2392
 2.0  2   f_    f_      1.4170    259.0683
 2.0  2   f_    h_      1.0230    520.7304
 2.0  2   f_    i_      1.9810    174.1664
 2.0  2   f_    n+_     1.3520    178.0372
 2.0  2   f_    n3m_    1.3520    200.9852
 2.0  2   f_    n4m_    1.3520    200.9852
 2.0  2   f_    n=_     1.3250    242.1856
 2.0  3   f_    n=_1    1.3250    242.1856
 2.0  3   f_    n=_2    1.3250    242.1856
 2.0  3   f_    n=_3    1.3250    242.1856
 2.0  2   f_    n_      1.3250    189.3856
 2.0  2   f_    na_     1.3520    200.9852
 2.0  2   f_    np_     1.3250    242.1856
 2.0  2   f_    o'_     1.2700    204.0505
 2.0  2   f_    o_      1.4180    224.0000
 2.0  2   f_    op_     1.2700    231.6505
 2.0  2   f_    p_      1.5400    230.3664
 2.0  2   f_    s'_     1.6600    195.3021
 2.0  2   f_    s3e_    1.6900    204.8184
 2.0  2   f_    s4e_    1.6900    204.8184
 2.0  2   f_    s_      1.6900    204.8184
 2.0  2   f_    si_     1.5870    297.3400
 2.0  2   f_    sp_     1.6600    180.5021
 2.0  2   h_    h_      0.7461    398.7301
 2.0  2   h_    i_      1.6940    292.0432
 2.0  2   h_    n+_     1.0650    461.1848
 2.0  2   h_    n3m_    1.0260    457.4592
 2.0  2   h_    n4m_    1.0260    457.4592
 2.0  2   h_    n=_     1.0380    551.2061
 2.0  3   h_    n=_1    1.0380    551.2061
 2.0  3   h_    n=_2    1.0380    551.2061
 2.0  3   h_    n=_3    1.0380    551.2061
 2.0  2   h_    n_      1.0260    483.4512
 2.0  2   h_    na_     1.0260    457.4592
 2.0  2   h_    np_     1.0260    483.4512
 2.0  2   h_    o'_     0.9830    458.4610
 2.0  2   h_    o_      0.9600    493.8480
 2.0  2   h_    op_     0.9830    486.0610
 2.0  2   h_    p_      1.4300    224.0000
 2.0  2   h_    s'_     1.3730    316.8138
 2.0  2   h_    s3e_    1.3300    274.1288
 2.0  2   h_    s4e_    1.3300    274.1288
 2.0  2   h_    s_      1.3300    274.1288
 2.0  2   h_    si_     1.4630    288.3168
 2.0  2   h_    sp_     1.3730    236.5449
 2.0  2   i_    i_      2.6620    123.2110
 2.0  2   i_    n+_     2.0230    177.2764
 2.0  2   i_    n3m_    2.0230    184.0104
 2.0  2   i_    n4m_    2.0230    184.0104
 2.0  2   i_    n=_     1.9960    239.4972
 2.0  3   i_    n=_1    1.9960    239.4972
 2.0  3   i_    n=_2    1.9960    239.4972
 2.0  3   i_    n=_3    1.9960    239.4972
 2.0  2   i_    n_      1.9960    186.6972
 2.0  2   i_    na_     2.0230    184.0104
 2.0  2   i_    np_     1.9960    239.4972
 2.0  2   i_    o'_     1.9410    213.2317
 2.0  2   i_    o_      1.9840    264.9868
 2.0  2   i_    op_     1.9410    240.8317
 2.0  2   i_    p_      2.3110    162.7080
 2.0  2   i_    s'_     2.3310    167.6272
 2.0  2   i_    s3e_    2.3610    167.7624
 2.0  2   i_    s4e_    2.3610    167.7624
 2.0  2   i_    s_      2.3610    167.7624
 2.0  2   i_    si_     2.4210    158.9664
 2.0  2   i_    sp_     2.3310    152.8272
 2.0  2   n+_   n+_     1.3940    193.5604
 2.0  2   n+_   n3m_    1.3940    211.1592
 2.0  2   n+_   n4m_    1.3940    211.1592
 2.0  2   n+_   n=_     1.3670    263.4360
 2.0  3   n+_   n=_1    1.3670    263.4360
 2.0  3   n+_   n=_2    1.3670    263.4360
 2.0  3   n+_   n=_3    1.3670    263.4360
 2.0  2   n+_   n_      1.3670    210.6360
 2.0  2   n+_   na_     1.3940    211.1592
 2.0  2   n+_   np_     1.3670    263.4360
 2.0  2   n+_   o'_     1.3120    234.1060
 2.0  2   n+_   o_      1.3250    291.0020
 2.0  2   n+_   op_     1.3120    261.7060
 2.0  2   n+_   p_      1.6820    209.1536
 2.0  2   n+_   s'_     1.7020    198.0952
 2.0  2   n+_   s_      1.7320    200.1168
 2.0  2   n+_   si_     1.7920    206.9412
 2.0  2   n+_   sp_     1.7020    183.2952
 2.0  2   n3m_  n3m_    1.3940    220.8000
 2.0  2   n3m_  n4m_    1.3940    220.8000
 2.0  2   n3m_  n=_     1.3670    274.4968
 2.0  3   n3m_  n=_1    1.3670    274.4968
 2.0  3   n3m_  n=_2    1.3670    274.4968
 2.0  3   n3m_  n=_3    1.3670    274.4968
 2.0  2   n3m_  n_      1.3670    221.6968
 2.0  2   n3m_  na_     1.3940    220.8000
 2.0  2   n3m_  np_     1.3670    274.4968
 2.0  2   n3m_  o'_     1.3120    246.5760
 2.0  2   n3m_  o_      1.3250    301.3500
 2.0  2   n3m_  op_     1.3120    274.1760
 2.0  2   n3m_  p_      1.6820    210.5400
 2.0  2   n3m_  s'_     1.7020    205.7752
 2.0  2   n3m_  s3e_    1.7320    206.9404
 2.0  2   n3m_  s4e_    1.7320    206.9404
 2.0  2   n3m_  s_      1.7320    206.9404
 2.0  2   n3m_  si_     1.7920    204.4236
 2.0  2   n3m_  sp_     1.7020    190.9752
 2.0  2   n4m_  n4m_    1.3940    220.8000
 2.0  2   n4m_  n=_     1.3670    274.4968
 2.0  3   n4m_  n=_1    1.3670    274.4968
 2.0  3   n4m_  n=_2    1.3670    274.4968
 2.0  3   n4m_  n=_3    1.3670    274.4968
 2.0  2   n4m_  n_      1.3670    221.6968
 2.0  2   n4m_  na_     1.3940    220.8000
 2.0  2   n4m_  np_     1.3670    274.4968
 2.0  2   n4m_  o'_     1.3120    246.5760
 2.0  2   n4m_  o_      1.3250    301.3500
 2.0  2   n4m_  op_     1.3120    274.1760
 2.0  2   n4m_  p_      1.6820    210.5400
 2.0  2   n4m_  s'_     1.7020    205.7752
 2.0  2   n4m_  s3e_    1.7320    206.9404
 2.0  2   n4m_  s4e_    1.7320    206.9404
 2.0  2   n4m_  s_      1.7320    206.9404
 2.0  2   n4m_  si_     1.7920    204.4236
 2.0  2   n4m_  sp_     1.7020    190.9752
 2.0  2   n=_   n=_     1.2100    651.2000
 2.0  2   n=_   n_      1.3400    272.8000
 2.0  2   n=_   na_     1.3670    274.4968
 2.0  2   n=_   np_     1.3400    325.6000
 2.0  2   n=_   o'_     1.1600    575.8720
 2.0  2   n=_   o_      1.2980    354.0632
 2.0  2   n=_   op_     1.2850    319.9080
 2.0  2   n=_   p_      1.6550    272.7524
 2.0  2   n=_   s'_     1.5900    489.2400
 2.0  2   n=_   s3e_    1.7050    263.4208
 2.0  2   n=_   s4e_    1.7050    263.4208
 2.0  2   n=_   s_      1.7050    263.4208
 2.0  2   n=_   si_     1.7650    269.6064
 2.0  2   n=_   sp_     1.6750    246.2844
 2.0  3   n=_1  n=_1    1.3400    325.6000
 2.0  3   n=_1  n=_2    1.3400    325.6000
 2.0  3   n=_1  n=_3    1.2100    651.2000
 2.0  3   n=_1  n_      1.3400    272.8000
 2.0  3   n=_1  na_     1.3670    274.4968
 2.0  3   n=_1  np_     1.3400    325.6000
 2.0  3   n=_1  o'_     1.2850    292.3080
 2.0  3   n=_1  o_      1.2980    354.0632
 2.0  3   n=_1  op_     1.2850    319.9080
 2.0  3   n=_1  p_      1.6550    272.7524
 2.0  3   n=_1  s'_     1.6750    261.0844
 2.0  3   n=_1  s3e_    1.7050    263.4208
 2.0  3   n=_1  s4e_    1.7050    263.4208
 2.0  3   n=_1  s_      1.7050    263.4208
 2.0  3   n=_1  si_     1.7650    269.6064
 2.0  3   n=_1  sp_     1.6750    246.2844
 2.0  3   n=_2  n=_2    1.2760    488.0000
 2.0  2   n=_2  n=_3    1.3400    325.6000
 2.0  3   n=_2  n_      1.3400    272.8000
 2.0  3   n=_2  na_     1.3670    274.4968
 2.0  3   n=_2  np_     1.3400    325.6000
 2.0  3   n=_2  o'_     1.2225    434.0900
 2.0  3   n=_2  o_      1.2980    354.0632
 2.0  3   n=_2  op_     1.2850    319.9080
 2.0  3   n=_2  p_      1.6550    272.7524
 2.0  3   n=_2  s'_     1.6325    375.1624
 2.0  3   n=_2  s3e_    1.7050    263.4208
 2.0  3   n=_2  s4e_    1.7050    263.4208
 2.0  3   n=_2  s_      1.7050    263.4208
 2.0  3   n=_2  si_     1.7650    269.6064
 2.0  3   n=_2  sp_     1.6750    246.2844
 2.0  3   n=_3  n=_3    1.2100    651.2000
 2.0  3   n=_3  n_      1.3400    272.8000
 2.0  3   n=_3  na_     1.3670    274.4968
 2.0  3   n=_3  np_     1.3400    325.6000
 2.0  3   n=_3  o'_     1.1600    575.8720
 2.0  3   n=_3  o_      1.2980    354.0632
 2.0  3   n=_3  op_     1.2850    319.9080
 2.0  3   n=_3  p_      1.6550    272.7524
 2.0  3   n=_3  s'_     1.5900    489.2400
 2.0  3   n=_3  s3e_    1.7050    263.4208
 2.0  3   n=_3  s4e_    1.7050    263.4208
 2.0  2   n=_3  s_      1.7050    263.4208
 2.0  3   n=_3  si_     1.7650    269.6064
 2.0  2   n=_3  sp_     1.6750    246.2844
 2.0  2   n_    n_      1.3400    220.0000
 2.0  2   n_    na_     1.3670    221.6968
 2.0  2   n_    np_     1.3400    272.8000
 2.0  2   n_    o'_     1.2850    239.5080
 2.0  2   n_    o_      1.2980    301.2632
 2.0  2   n_    op_     1.2850    267.1080
 2.0  2   n_    p_      1.6550    219.9524
 2.0  2   n_    s'_     1.6750    208.2844
 2.0  2   n_    s3e_    1.7050    210.6208
 2.0  2   n_    s4e_    1.7050    210.6208
 2.0  2   n_    s_      1.7050    210.6208
 2.0  2   n_    si_     1.7650    216.8064
 2.0  2   n_    sp_     1.6750    193.4844
 2.0  2   na_   na_     1.3940    220.8000
 2.0  2   na_   np_     1.3670    274.4968
 2.0  2   na_   o'_     1.3120    246.5760
 2.0  2   na_   o_      1.3250    301.3500
 2.0  2   na_   op_     1.3120    274.1760
 2.0  2   na_   p_      1.6820    210.5400
 2.0  2   na_   s'_     1.7020    205.7752
 2.0  2   na_   s3e_    1.7320    206.9404
 2.0  2   na_   s4e_    1.7320    206.9404
 2.0  2   na_   s_      1.7320    206.9404
 2.0  2   na_   si_     1.7920    204.4236
 2.0  2   na_   sp_     1.7020    190.9752
 2.0  2   np_   np_     1.3400    408.0000
 2.0  2   np_   o'_     1.2850    292.3080
 2.0  2   np_   o_      1.2980    354.0632
 2.0  2   np_   op_     1.2850    319.9080
 2.0  2   np_   p_      1.6550    272.7524
 2.0  2   np_   s'_     1.6750    261.0844
 2.0  2   np_   s3e_    1.7050    263.4208
 2.0  2   np_   s4e_    1.7050    263.4208
 2.0  2   np_   s_      1.7050    263.4208
 2.0  2   np_   si_     1.7650    269.6064
 2.0  2   np_   sp_     1.6750    246.2844
 2.0  2   nt_   nt_     1.0976   1632.4955
 2.0  2   nz_   nz_     1.0976   1632.4955
 2.0  2   o'_   o'_     1.1100    484.8000
 2.0  2   o'_   o_      1.2430    323.1720
 2.0  2   o'_   op_     1.2300    272.4000
 2.0  2   o'_   p_      1.4800    524.0000
 2.0  2   o'_   s'_     1.5400    421.5188
 2.0  2   o'_   s3e_    1.6500    239.5744
 2.0  2   o'_   s4e_    1.6500    239.5744
 2.0  2   o'_   s_      1.5900    360.4188
 2.0  2   o'_   si_     1.6500    454.7464
 2.0  2   o'_   sp_     1.5600    341.2736
 2.0  2   o-_   p_      1.4800    428.0000
 2.0  2   o_    o_      1.2080    833.6868
 2.0  2   o_    op_     1.2430    350.7720
 2.0  2   o_    p_      1.6100    245.2000
 4.0 13   o     p       1.6100    245.2000
 2.0  2   o_    s'_     1.6330    286.7584
 2.0  2   o_    s3e_    1.6930    288.0848
 2.0  2   o_    s4e_    1.6930    288.0848
 2.0  2   o_    s_      1.6930    288.0848
 2.0  2   o_    si_     1.6650    392.8000
 2.0  2   o_    sp_     1.6330    271.9584
 2.0  2   op_   op_     1.2300    300.0000
 2.0  2   op_   p_      1.6300    286.0904
 2.0  2   op_   s'_     1.6200    262.9744
 2.0  2   op_   s3e_    1.6800    266.7748
 2.0  2   op_   s4e_    1.6800    266.7748
 2.0  2   op_   s_      1.6800    266.7748
 2.0  2   op_   si      1.5870    292.2400
 2.0  2   op_   sp_     1.6500    247.8440
 2.0  2   p_    p_      1.9700    176.0000
 2.0  2   p_    s'_     1.9700    255.2524
 2.0  2   p_    s-_     1.9800    210.9800
 2.0  2   p_    s3e_    2.0200    186.8792
 2.0  2   p_    s4e_    2.0200    186.8792
 2.0  2   p_    s_      2.0200    186.8792
 2.0  2   p_    si_     1.9170    168.2072
 2.0  2   p_    sp_     1.9900    175.1796
 2.0  2   s'_   s'_     1.9700    320.0000
 2.0  2   s'_   s3e_    2.0400    189.9260
 2.0  2   s'_   s4e_    2.0400    189.9260
 2.0  2   s'_   s_      2.0400    189.9260
 2.0  2   s'_   si_     2.0800    247.5744
 2.0  2   s'_   sp_     1.9900    240.0000
 2.0  2   s3e_  s3e_    2.0000    180.0000
 2.0  2   s3e_  s4e_    2.0000    180.0000
 2.0  2   s3e_  s_      2.1000    160.0000
 2.0  2   s3e_  si_     2.1300    177.2928
 2.0  2   s3e_  sp_     2.0400    175.1260
 2.0  2   s4e_  s4e_    2.0000    180.0000
 2.0  2   s4e_  s_      2.1000    160.0000
 2.0  2   s4e_  si_     2.1300    177.2928
 2.0  2   s4e_  sp_     2.0400    175.1260
 2.0  2   s_    s_      2.0547    180.0000
 2.0  2   s_    si_     2.1300    177.2928
 2.0  2   s_    sp_     2.0400    175.1260
 2.0  2   si_   si_     2.1900    144.0000
 2.0  2   si_   sp_     2.1000    167.4260
 2.0  2   sp_   sp_     2.0100    160.0000


#quartic_bond         cff91

> E = K2 * (R - R0)^2  +  K3 * (R - R0)^3  +  K4 * (R - R0)^4

!Ver Ref    I     J       R0         K2          K3          K4
!--- ---  ----- -----  -------    --------    --------    --------
 3.0 10   az    oah     1.6987    330.3950   -600.3590    662.1600
 3.0 10   az    oas     1.6614    378.8170   -590.1830    419.2000
 3.0 10   az    ob      2.2643    131.8700    462.6760    650.2020
 2.1  8   br    c       1.9390    151.1370      0.0000      0.0000
 2.1  8   c     c       1.5300    299.6700   -501.7700    679.8100
 1.0  1   c     c       1.5300    299.6700   -501.7700    679.8100
 1.0  1   c     c-      1.5483    253.0800   -449.0300    457.3200
 1.0  1   c     c=      1.5060    312.3517   -582.1861    339.8971
 1.0  1   c     c=1     1.5060    312.3517   -582.1861    339.8971
 1.0  1   c     c=2     1.5060    312.3517   -582.1861    339.8971
 2.1  8   c     c_0     1.5140    312.3719   -465.8290    473.8300
 1.0  1   c     c_1     1.5202    253.7067   -423.0370    396.9000
 2.1  8   c     cl      1.7900    194.3190      0.0000      0.0000
 1.0  1   c     cp      1.5010    321.9021   -521.8208    572.1628
 2.1  8   c     f       1.3900    403.0320      0.0000      0.0000
 2.1  8   c     h       1.1010    345.0000   -691.8900    844.6000
 1.0  1   c     h       1.1010    341.0000   -691.8900    844.6000
 1.0  1   c     n       1.4520    327.1657   -547.8990    526.5000
 1.0  1   c     n+      1.5185    293.1700   -603.7882    629.6900
 1.1  1   c     n=      1.4750    336.0000      0.0000      0.0000
 1.1  1   c     n=1     1.4750    336.0000      0.0000      0.0000
 1.1  1   c     n=2     1.4750    336.0000      0.0000      0.0000
 2.1  7   c     n_2     1.4632    319.1593   -586.3243    961.4143
 1.0  1   c     na      1.4570    365.8052   -699.6368    998.4842
 1.0  1   c     nr      1.4695    340.2400   -589.4800    854.5300
 1.0  1   c     o       1.4200    400.3954   -835.1951   1313.0142
 2.2  7   c     o_2     1.4300    326.7273   -608.5306    689.0333
 2.1  6   c     o_2     1.4457    326.7273   -608.5306    689.0333
 2.0  5   c     oz      1.4457    326.7273   -608.5306    689.0333
 1.0  1   c     s       1.8230    225.2768   -327.7057    488.9722
 2.2  9   c     si      1.8995    189.6536   -279.4210    307.5135
 1.0  4   c     sio     1.9073    157.0049   -237.7023    356.0328
 1.0  1   c+    nr      1.3834    380.4600   -814.4300   1153.3000
 1.0  1   c-    h       1.1331    241.0600   -574.7800    853.7500
 1.0  1   c-    o-      1.2339    711.3500  -1543.9000   1858.6000
 1.0  1   c=    c=      1.3521    545.2663  -1005.6330   1225.7415
 3.1 12   c=    c=1     1.3400    543.9900  -1238.2025   1644.0282
 1.0  1   c=    c=1     1.3521    545.2663  -1005.6330   1225.7415
 1.0  1   c=    c=2     1.3521    545.2663  -1005.6330   1225.7415
 3.1 12   c=    c_1     1.4600    270.1200   -433.2519    405.3601
 1.0  1   c=    h       1.0883    365.7679   -725.5404    781.6621
 3.1 12   c=    n_2     1.3600    380.8100   -725.2168    805.6459
 3.1 12   c=1   c=2     1.4400    304.9700   -519.7458    516.7039
 1.0  1   c=1   h       1.0883    365.7679   -725.5404    781.6621
 3.1 12   c=2   c=2     1.3400    543.9900  -1238.2025   1644.0282
 3.1 12   c=2   c_1     1.4600    270.1200   -433.2519    405.3601
 1.0  1   c=2   h       1.0883    365.7679   -725.5404    781.6621
 2.1  8   c=2   o=      1.1600   1112.0000      0.0000      0.0000
 2.1  8   c=2   s'      1.5526    567.3600      0.0000      0.0000
 2.1  8   c_0   cp      1.4890    339.3574   -655.7236    670.2362
 2.1  8   c_0   h       1.1220    304.8631   -623.3705    700.2828
 2.1  8   c_0   o_1     1.2160    823.7948  -1878.7940   2303.5311
 2.1  6   c_1   cp      1.4890    339.3574   -655.7236    670.2362
 1.0  1   c_1   h       1.1110    325.5717   -632.1990    726.0003
 1.0  1   c_1   n       1.4160    359.1591   -558.4730   1146.3810
 2.1  8   c_1   n_2     1.3660    390.6783   -768.3798    923.2418
 1.0  1   c_1   o       1.3649    368.7309   -832.4784   1274.0231
 2.1  6   c_1   o_1     1.2020    851.1403  -1918.4882   2160.7659
 1.0  1   c_1   o_1     1.2195    820.7018  -1875.1000   2303.7600
 2.1  6   c_1   o_2     1.3683    367.1481   -794.7908   1055.2319
 2.1  7   c_2   n_2     1.3580    440.6783   -828.3798   1423.2418
 2.1  7   c_2   o_1     1.2063    854.2903  -1922.3407   2101.6824
 2.1  7   c_2   o_2     1.3598    391.3310   -788.5655   1212.3812
 3.1 12   cl    p=      2.0378    158.7770   -239.1290    210.0844
 2.1  8   cp    cp      1.4170    470.8361   -627.6179   1327.6345
 2.0  5   cp    cp      1.3823    476.2720   -869.7532   1281.3640
 1.0  1   cp    cp      1.4314    356.0904   -627.6179   1327.6345
 2.1  8   cp    h       1.0982    372.8251   -803.4526    894.3173
 2.0  5   cp    h       1.0731    374.9058   -799.8437    899.9151
 2.1  7   cp    n_2     1.4390    344.0452   -652.1208   1022.2242
 1.0  1   cp    nh      1.3749    477.5202   -848.5592   1022.3909
 1.0  1   cp    nn      1.3912    447.0438   -784.5346    886.1671
 1.0  1   cp    np      1.3485    508.8587   -977.6914   1772.5134
 1.0  1   cp    o       1.3768    428.8798   -738.2351   1114.9655
 2.1  6   cp    o_2     1.4098    387.9119   -715.9186    660.2442
 1.0  1   cp    op      1.3597    547.5169   -834.0665    544.3090
 2.0  5   cp    oz      1.3828    387.9119   -715.9186    660.2442
 3.1 12   cp    p=      1.7886    197.7015   -332.2507    325.7157
 2.2  9   cp    si      1.8634    233.2433   -276.8692    161.6659
 1.0  1   cp    sp      1.7053    364.2568   -457.7758    291.1498
 1.1  2   cr    n=      1.2600    560.0000      0.0000      0.0000
 1.1  1   cr    n=1     1.2600    560.0000      0.0000      0.0000
 1.1  1   cr    n=2     1.2600    560.0000      0.0000      0.0000
 1.1  2   cr    nr      1.3200    388.0000      0.0000      0.0000
 2.0  5   cz    oo      1.1953    854.2903  -1922.3407   2301.6824
 2.0  5   cz    oz      1.3398    391.3310   -788.5655   1212.3812
 1.0  4   f     f       1.4200    330.3795   -647.0052    760.1593
 1.0  4   f     h*      0.9170    695.3795  -1736.0052   2430.1593
 3.1 12   f     p=      1.5632    379.1441   -882.3835   1197.9185
 2.1  8   h     h       0.7414    414.0000      0.0000      0.0000
 3.1 12   h     p=      1.3861    285.2043   -575.6851    677.8456
 1.0  1   h     s       1.3261    275.1123   -531.3181    562.9630
 2.2  9   h     si      1.4783    202.7798   -305.3603    280.2685
 1.0  4   h     sio     1.4802    187.1010   -280.7306    258.8998
 1.0  1   h*    n       1.0100    462.7500  -1053.6300   1545.7570
 3.1 12   h*    n=      1.0025    540.1120  -1500.2952   2431.0081
 1.0  1   h*    na      1.0060    466.7400  -1073.6018   1251.1056
 1.0  1   h*    nh      1.0053    463.9230  -1050.8070   1284.7262
 1.0  1   h*    nn      1.0012    465.8608  -1066.2360   1496.5647
 1.0  1   h*    nr      1.0023    462.3900  -1044.6000   1468.7000
 1.0  1   h*    o       0.9650    532.5062  -1282.9050   2004.7658
 1.2  3   h*    o*      0.9700    563.2800  -1428.2200   1902.1200
 1.0  4   h*    osi     0.9494    540.3633  -1311.8663   2132.4446
 1.0  1   h+    n+      1.0119    448.6300   -963.1917   1248.4000
 3.0 10   hb    ob      0.9513    665.5370  -1616.9700   2259.4700
 1.1  2   hi    nh      1.0053    463.9230  -1050.8070   1284.7262
 2.1  7   hn2   n_2     0.9959    495.8294  -1092.7239   1441.1290
 2.1  6   ho2   o_2     0.9520    534.2994  -1287.1937   1889.1396
 2.0  5   ho2   oz      0.9520    534.2994  -1287.1937   1889.1396
 3.0 10   hoa   oah     0.9421    719.2330  -1606.4200   2199.7200
 3.0 10   hos   osh     0.9457    702.8730  -1531.8700   1814.8300
 3.1 12   n     p=      1.6580    329.1660   -713.7949    902.9188
 3.1 12   n=    p=      1.5880    429.1660   -751.4047    767.4308
 1.0  1   nh    np      1.3204    646.7598  -1639.8800   6799.7099
 1.0  1   np    np      1.3121    513.0111   -873.6366   1634.3437
 2.1  8   nz    nz      1.0977   1652.4000      0.0000      0.0000
 3.1 12   o     p=      1.6090    333.0981   -726.6232    924.6198
 4.0 13   o     p       1.6100    245.2000      0.0000      0.0000
 2.1  8   o=    o=      1.2074    847.4400      0.0000      0.0000
 2.1  8   o=    s'      1.4308    743.7600      0.0000      0.0000
 3.0 10   oas   sz      1.5923    392.6680  -1004.4800   3452.8601
 3.0 10   ob    sz      1.6446    393.6690   -989.8420   1461.9800
 3.0 10   osh   sz      1.6125    420.0240   -845.6110   1438.6300
 1.0  4   osi   sio     1.6562    306.1232   -517.3424    673.7067
 3.0 10   oss   sz      1.6155    325.4430   -943.3640   1454.6700
 1.0  1   s     s       2.0559    197.6560   -196.1366    644.4103
 2.2  9   si    si      2.3384    114.2164   -140.4212     80.7084


#quadratic_angle      cff91_auto

> E = K2 * (Theta - Theta0)^2

!Ver Ref    I     J     K      Theta0       K2
!--- ---  ----- ----- -----   --------   -------
 2.0  2   *     c'_   *       120.0000    65.0000
 2.0  2   *1    c'_   si_     120.0000    34.6000
 2.0  2   *2    c'_   h_      110.0000    55.0000
 2.0  2   *3    c'_   f_      120.0000    99.0000
 2.0  2   *4    c'_   s'_     123.0000    80.0000
 2.0  2   *5    c'_   s3e_    120.0000    40.0000
 2.0  2   *5    c'_   s4e_    120.0000    40.0000
 2.0  2   *5    c'_   s_      120.0000    40.0000
 2.0  2   *6    c'_   o'_     120.0000    68.0000
 2.0  2   *7    c'_   o_      110.0000   122.0000
 2.0  2   *8    c'_   n3m_    120.0000    53.5000
 2.0  2   *8    c'_   n4m_    120.0000    53.5000
 2.0  2   *8    c'_   n_      120.0000    53.5000
 2.0  2   *9    c'_   c3m_    120.0000    40.0000
 2.0  2   *9    c'_   c4m_    120.0000    40.0000
 2.0  2   *9    c'_   c_      120.0000    40.0000
 2.0  2   c_    c'_   c_      115.0000    40.0000
 2.0  2   c_    c'_   n3m_    114.0000    82.0000
 2.0  2   c_    c'_   n4m_    114.0000    82.0000
 2.0  2   c_    c'_   n_      114.0000    82.0000
 2.0  2   h_    c'_   h_      117.0200    26.3900
 2.0  2   h_    c'_   o'_     120.0000    55.0000
 2.0  2   n3m_  c'_   o'_     125.0000   145.0000
 2.0  2   n4m_  c'_   o'_     123.0000   145.0000
 2.0  2   n_    c'_   n_      120.0000   102.0000
 2.0  2   n_    c'_   o'_     123.0000   145.0000
 2.0  2   o'_   c'_   o_      123.0000   145.0000
 2.0  2   *     c3m_  *       109.5000    60.0000
 2.0  2   *1    c3m_  si_     112.3000    34.6000
 2.0  2   *2    c3m_  h_      109.5000    44.0000
 2.0  2   *3    c3m_  f_      107.8000    95.0000
 2.0  2   *4    c3m_  s'_     109.5000    62.0000
 2.0  2   *4    c3m_  s3e_    109.5000    62.0000
 2.0  2   *4    c3m_  s4e_    109.5000    62.0000
 2.0  2   *4    c3m_  s_      109.5000    62.0000
 2.0  2   *5    c3m_  o'_     109.5000    70.0000
 2.0  2   *5    c3m_  o3e_    109.5000    70.0000
 2.0  2   *5    c3m_  o4e_    109.5000    70.0000
 2.0  2   *5    c3m_  o_      109.5000    70.0000
 2.0  2   *6    c3m_  n3m_    109.5000    50.0000
 2.0  2   *6    c3m_  n4m_    109.5000    50.0000
 2.0  2   *6    c3m_  n_      109.5000    50.0000
 2.0  2   *7    c3m_  c3m_    109.5000    46.0000
 2.0  2   *7    c3m_  c4m_    109.5000    46.0000
 2.0  2   *7    c3m_  c_      109.5000    46.0000
 2.0  2   c3m_  c3m_  c3m_     60.0000    46.0000
 2.0  2   c3m_  c3m_  n3m_     60.0000    50.0000
 2.0  2   c3m_  c3m_  n_      112.0000    50.0000
 2.0  2   c3m_  c3m_  o3e_     60.0000    70.0000
 2.0  2   c3m_  c3m_  s3e_     60.0000    62.0000
 2.0  2   c4m_  c3m_  n_      112.0000    50.0000
 2.0  2   c_    c3m_  n_      112.0000    50.0000
 2.0  2   f_    c3m_  h_      107.1000    62.0000
 2.0  2   n3m_  c3m_  n3m_     60.0000    50.0000
 2.0  2   s3e_  c3m_  s3e_     60.0000    62.0000
 2.0  2   *     c4m_  *       109.5000    60.0000
 2.0  2   *1    c4m_  si_     112.3000    34.6000
 2.0  2   *2    c4m_  h_      109.5000    44.0000
 2.0  2   *3    c4m_  f_      107.8000    95.0000
 2.0  2   *4    c4m_  s'_     109.5000    62.0000
 2.0  2   *4    c4m_  s3e_    109.5000    62.0000
 2.0  2   *4    c4m_  s4e_    109.5000    62.0000
 2.0  2   *4    c4m_  s_      109.5000    62.0000
 2.0  2   *5    c4m_  o'_     109.5000    70.0000
 2.0  2   *5    c4m_  o3e_    109.5000    70.0000
 2.0  2   *5    c4m_  o4e_    109.5000    70.0000
 2.0  2   *5    c4m_  o_      109.5000    70.0000
 2.0  2   *6    c4m_  n3m_    109.5000    50.0000
 2.0  2   *6    c4m_  n4m_    109.5000    50.0000
 2.0  2   *6    c4m_  n_      109.5000    50.0000
 2.0  2   *7    c4m_  c3m_    109.5000    46.0000
 2.0  2   *7    c4m_  c4m_    109.5000    46.0000
 2.0  2   *7    c4m_  c_      109.5000    46.0000
 2.0  2   c3m_  c4m_  n_      112.0000    50.0000
 2.0  2   c4m_  c4m_  c4m_     95.0000    46.0000
 2.0  2   c4m_  c4m_  n4m_     88.3400    50.0000
 2.0  2   c4m_  c4m_  n_      112.0000    50.0000
 2.0  2   c4m_  c4m_  o4e_     91.8400    70.0000
 2.0  2   c4m_  c4m_  o_      121.0000    46.0000
 2.0  2   c4m_  c4m_  s4e_     94.5900    62.0000
 2.0  2   c_    c4m_  n_      112.0000    50.0000
 2.0  2   f_    c4m_  h_      107.1000    62.0000
 2.0  2   n4m_  c4m_  n4m_     88.4000    50.0000
 2.0  2   n4m_  c4m_  o4m_     90.0000    70.0000
 2.0  2   n4m_  c4m_  s4m_     89.0000    62.0000
 2.0  2   o4e_  c4m_  o4e_     90.0000    70.0000
 2.0  2   o4e_  c4m_  s4e_     89.0000    70.0000
 2.0  2   s4e_  c4m_  s4e_     91.0000    62.0000
 2.0  2   *     c=_   *       120.0000    60.0000
 2.0  2   *1    c=_   si_     120.0000    34.6000
 2.0  2   *2    c=_   h_      120.0000    37.5000
 2.0  2   *3    c=_   f_      120.0000    96.0000
 2.0  2   *4    c=_   s'_     120.0000    40.0000
 2.0  2   *4    c=_   s3e_    120.0000    40.0000
 2.0  2   *4    c=_   s4e_    120.0000    40.0000
 2.0  2   *4    c=_   s_      120.0000    40.0000
 2.0  2   *5    c=_   o'_     120.0000    68.0000
 2.0  2   *5    c=_   o_      120.0000    68.0000
 2.0  2   *6    c=_   n3m_    120.0000    90.0000
 2.0  2   *6    c=_   n4m_    120.0000    90.0000
 2.0  2   *6    c=_   n_      120.0000    90.0000
 2.0  2   *7    c=_   c3m_    120.0000    36.2000
 2.0  2   *7    c=_   c4m_    120.0000    36.2000
 2.0  2   *7    c=_   c_      120.0000    36.2000
 2.0  2   *     c_    *       109.5000    60.0000
 2.0  2   *1    c_    si_     112.3000    34.6000
 2.0  2   *2    c_    h_      109.5000    44.0000
 2.0  2   *3    c_    f_      107.8000    95.0000
 2.0  2   *4    c_    s'_     109.5000    62.0000
 2.0  2   *4    c_    s3m_    109.5000    62.0000
 2.0  2   *4    c_    s4m_    109.5000    62.0000
 2.0  2   *4    c_    s_      109.5000    62.0000
 2.0  2   *5    c_    o_      109.5000    70.0000
 2.0  2   *6    c_    n3m_    109.5000    50.0000
 2.0  2   *6    c_    n4m_    109.5000    50.0000
 2.0  2   *6    c_    n_      109.5000    50.0000
 2.0  2   *7    c_    c3m_    109.5000    46.0000
 2.0  2   *7    c_    c4m_    109.5000    46.0000
 2.0  2   *7    c_    c_      109.5000    46.0000
 2.0  2   c3m_  c_    n_      114.0000    50.0000
 2.0  2   c4m_  c_    n_      114.0000    50.0000
 2.0  2   c_    c_    n3m_    114.0000    50.0000
 2.0  2   c_    c_    n4m_    114.0000    50.0000
 2.0  2   c_    c_    n_      114.0000    50.0000
 2.0  2   c_    c_    o_      110.5000    46.0000
 2.0  2   c_    c_    s_      115.0000    46.0000
 2.0  2   f_    c_    h_      107.1000    62.0000
 2.0  2   *     cp_   *       120.0000    65.0000
 2.0  2   *1    cp_   si_     120.0000    34.6000
 2.0  2   *2    cp_   h_      120.0000    37.0000
 2.0  2   *3    cp_   f_      120.0000    99.0000
 2.0  2   *4    cp_   s'_     120.0000    60.0000
 2.0  2   *4    cp_   s3e_    120.0000    89.0000
 2.0  2   *4    cp_   s4e_    120.0000    89.0000
 2.0  2   *4    cp_   s_      120.0000    89.0000
 2.0  2   *5    cp_   o'_     120.0000    60.0000
 2.0  2   *5    cp_   o_      120.0000    60.0000
 2.0  2   *6    cp_   n3m_    120.0000   102.0000
 2.0  2   *6    cp_   n4m_    120.0000   102.0000
 2.0  2   *6    cp_   n_      120.0000   102.0000
 2.0  2   *7    cp_   c3m_    120.0000    80.0000
 2.0  2   *7    cp_   c4m_    120.0000    80.0000
 2.0  2   *7    cp_   c_      120.0000    80.0000
 2.0  2   c_    cp_   s_      114.0000    89.0000
 2.0  2   *     ct_   *       180.0000   200.0000
 2.0  2   *     n3m_  *       109.0000    80.0000
 2.0  2   *1    n3m_  si_     109.0000    41.6000
 2.0  2   *2    n3m_  f_      109.0000    80.0000
 2.0  2   *3    n3m_  h_      110.0000    41.6000
 2.0  2   *4    n3m_  s'_     114.0000    80.0000
 2.0  2   *5    n3m_  s3e_    109.0000    80.0000
 2.0  2   *5    n3m_  s4e_    109.0000    80.0000
 2.0  2   *5    n3m_  s_      109.0000    80.0000
 2.0  2   *6    n3m_  o'_     114.0000    80.0000
 2.0  2   *7    n3m_  o_      109.0000    80.0000
 2.0  2   *8    n3m_  n3m_    109.0000    80.0000
 2.0  2   *8    n3m_  n4m_    109.0000    80.0000
 2.0  2   *8    n3m_  n_      109.0000    80.0000
 2.0  2   *9    n3m_  c_      114.0000    80.0000
 2.0  2   c3m_  n3m_  c3m_     60.0000    80.0000
 2.0  2   c3m_  n3m_  c_      113.0000    80.0000
 2.0  2   c3m_  n3m_  h_      110.0000    41.6000
 2.0  2   *     n4m_  *       109.0000    80.0000
 2.0  2   *1    n4m_  si_     109.0000    41.6000
 2.0  2   *2    n4m_  f_      109.0000    80.0000
 2.0  2   *3    n4m_  h_      110.0000    41.6000
 2.0  2   *4    n4m_  s'_     114.0000    80.0000
 2.0  2   *5    n4m_  s3e_    109.0000    80.0000
 2.0  2   *5    n4m_  s4e_    109.0000    80.0000
 2.0  2   *5    n4m_  s_      109.0000    80.0000
 2.0  2   *6    n4m_  o'_     114.0000    80.0000
 2.0  2   *7    n4m_  o_      109.0000    80.0000
 2.0  2   *8    n4m_  n3m_    109.0000    80.0000
 2.0  2   *8    n4m_  n4m_    109.0000    80.0000
 2.0  2   *8    n4m_  n_      109.0000    80.0000
 2.0  2   *9    n4m_  c_      110.0000    80.0000
 2.0  2   c4m_  n4m_  c4m_     91.3800    80.0000
 2.0  2   c4m_  n4m_  h_      110.0000    41.6000
 2.0  2   *     n_    *       120.0000    50.0000
 2.0  2   *1    n_    si_     120.0000    35.0000
 2.0  2   *2    n_    f_      120.0000    50.0000
 2.0  2   *3    n_    h_      122.0000    35.0000
 2.0  2   *4    n_    s'_     120.0000    70.0000
 2.0  2   *5    n_    s3e_    120.0000    50.0000
 2.0  2   *5    n_    s4e_    120.0000    50.0000
 2.0  2   *5    n_    s_      120.0000    50.0000
 2.0  2   *6    n_    o'_     120.0000    80.0000
 2.0  2   *7    n_    o_      120.0000    50.0000
 2.0  2   *8    n_    n_      120.0000    50.0000
 2.0  2   *9    n_    c3m_    120.0000    50.0000
 2.0  2   *9    n_    c4m_    120.0000    50.0000
 2.0  2   *9    n_    c_      120.0000    50.0000
 2.0  2   *     na_   *       109.0000    80.0000
 2.0  2   *1    na_   si_     109.0000    41.6000
 2.0  2   *2    na_   f_      109.0000    80.0000
 2.0  2   *3    na_   h_      110.0000    41.6000
 2.0  2   *4    na_   s'_     114.0000    80.0000
 2.0  2   *5    na_   s3e_    109.0000    80.0000
 2.0  2   *5    na_   s4e_    109.0000    80.0000
 2.0  2   *5    na_   s_      109.0000    80.0000
 2.0  2   *6    na_   o'_     114.0000    80.0000
 2.0  2   *7    na_   o_      109.0000    80.0000
 2.0  2   *8    na_   n3m_    109.0000    80.0000
 2.0  2   *8    na_   n4m_    109.0000    80.0000
 2.0  2   *8    na_   n_      109.0000    80.0000
 2.0  2   *9    na_   c3m_    109.0000    80.0000
 2.0  2   *9    na_   c4m_    109.0000    80.0000
 2.0  2   *9    na_   c_      109.0000    80.0000
 2.0  2   *     np_   *       120.0000    75.0000
 2.0  2   *1    np_   si_     120.0000    27.5000
 2.0  2   *2    np_   f_      120.0000    75.0000
 2.0  2   *3    np_   h_      120.0000    27.5000
 2.0  2   *4    np_   s'_     120.0000    75.0000
 2.0  2   *4    np_   s3e_    120.0000    75.0000
 2.0  2   *4    np_   s4e_    120.0000    75.0000
 2.0  2   *4    np_   s_      120.0000    75.0000
 2.0  2   *5    np_   o'_     120.0000    75.0000
 2.0  2   *5    np_   o_      120.0000    75.0000
 2.0  2   *6    np_   n_      120.0000    75.0000
 2.0  2   *7    np_   c3m_    120.0000    75.0000
 2.0  2   *7    np_   c4m_    120.0000    75.0000
 2.0  2   *7    np_   c_      120.0000    75.0000
 2.0  2   *     nt_   *       180.0000    50.0000
 2.0  2   h_    o*_   h_      104.5000    50.0000
 2.0  2   c3m_  o3e_  c3m_     58.9580    60.0000
 2.0  2   c4m_  o4e_  c4m_     91.7370    60.0000
 2.0  2   *     o_    *       109.5000    60.0000
 2.0  2   *1    o_    si_     124.1000    56.4000
 2.0  2   *2    o_    h_      109.0000    58.5000
 2.0  2   *3    o_    f_      109.5000    60.0000
 2.0  2   *4    o_    s'_     109.5000    60.0000
 2.0  2   *4    o_    s3e_    109.5000    60.0000
 2.0  2   *4    o_    s4e_    109.5000    60.0000
 2.0  2   *4    o_    s_      109.5000    60.0000
 2.0  2   *5    o_    o'_     109.5000    60.0000
 2.0  2   *5    o_    o_      109.5000    60.0000
 2.0  2   *6    o_    n3m_    120.0000    72.0000
 2.0  2   *6    o_    n4m_    120.0010    72.0000
 2.0  2   *6    o_    n_      120.0000    72.0000
 2.0  2   *7    o_    c3m_    109.5000    60.0000
 2.0  2   *7    o_    c4m_    109.5000    60.0000
 2.0  2   *7    o_    c_      109.5000    60.0000
 2.0  2   si    o_    si_     149.8000    31.1000
 2.0  2   *     op_   *       108.0000    75.0000
 2.0  2   *1    op_   si_     106.0000    27.5000
 2.0  2   *     p_    *       109.5000    45.0000
 4.0 13   o     p     o       109.5000    45.0000
 2.0  2   *1    p_    si_     109.5000    30.0000
 2.0  2   *2    p_    h_      109.5000    45.0000
 2.0  2   *3    p_    f_      109.5000    45.0000
 2.0  2   *4    p_    s'_     120.0000   100.0000
 2.0  2   *5    p_    s_      109.5000    45.0000
 2.0  2   *6    p_    o'_     120.0000   110.0000
 2.0  2   *7    p_    o_      109.5000    45.0000
 2.0  2   *8    p_    n_      109.5000    45.0000
 2.0  2   *9    p_    c3m_    109.5000    45.0000
 2.0  2   *9    p_    c4m_    109.5000    45.0000
 2.0  2   *9    p_    c_      109.5000    45.0000
 2.0  2   *     s3e_  *       109.5000    75.0000
 2.0  2   *1    s3e_  si_     109.5000    48.0000
 2.0  2   *2    s3e_  h_      112.0000    31.8000
 2.0  2   *3    s3e_  f_      109.5000    75.0000
 2.0  2   *4    s3e_  s'_     109.5000    75.0000
 2.0  2   *4    s3e_  s3e_    103.5000    75.0000
 2.0  2   *4    s3e_  s4e_    103.5000    75.0000
 2.0  2   *4    s3e_  s_      109.5000    75.0000
 2.0  2   *5    s3e_  o'_     113.1000    42.3000
 2.0  2   *5    s3e_  o_      113.1000    42.3000
 2.0  2   *6    s3e_  n3m_    113.1000    42.3000
 2.0  2   *6    s3e_  n4m_    113.1000    42.3000
 2.0  2   *6    s3e_  n_      113.1000    42.3000
 2.0  2   *7    s3e_  c3m_     99.0000    58.0000
 2.0  2   *7    s3e_  c4m_     99.0000    58.0000
 2.0  2   *7    s3e_  c_       99.0000    58.0000
 2.0  2   c3m_  s3e_  c3m_     44.5000    58.0000
 2.0  2   *     s4e_  *       109.5000    75.0000
 2.0  2   *1    s4e_  si_     109.5000    48.0000
 2.0  2   *2    s4e_  h_      112.0000    31.8000
 2.0  2   *3    s4e_  f_      109.5000    75.0000
 2.0  2   *4    s4e_  s'_     109.5000    75.0000
 2.0  2   *4    s4e_  s3e_    103.5000    75.0000
 2.0  2   *4    s4e_  s4e_    103.5000    75.0000
 2.0  2   *4    s4e_  s_      109.5000    75.0000
 2.0  2   *5    s4e_  o'_     113.1000    42.3000
 2.0  2   *5    s4e_  o_      113.1000    42.3000
 2.0  2   *6    s4e_  n3m_    113.1000    42.3000
 2.0  2   *6    s4e_  n4m_    113.1000    42.3000
 2.0  2   *6    s4e_  n_      113.1000    42.3000
 2.0  2   *7    s4e_  c3m_     99.0000    58.0000
 2.0  2   *7    s4e_  c4m_     99.0000    58.0000
 2.0  2   *7    s4e_  c_       99.0000    58.0000
 2.0  2   c4m_  s4e_  c4m_     85.9200    58.0000
 2.0  2   *     s_    *       109.5000    50.0000
 2.0  2   *1    s_    si_     109.5000    48.0000
 2.0  2   *2    s_    h_      112.0000    31.8000
 2.0  2   *3    s_    f_      109.5000    75.0000
 2.0  2   *4    s_    s'_     109.5000    75.0000
 2.0  2   *4    s_    s3e_    103.5000    75.0000
 2.0  2   *4    s_    s4e_    103.5000    75.0000
 2.0  2   *4    s_    s_      103.5000    75.0000
 2.0  2   *5    s_    o'_     113.1000    42.3000
 2.0  2   *5    s_    o_      113.1000    42.3000
 2.0  2   *6    s_    n3m_    113.1000    42.3000
 2.0  2   *6    s_    n4m_    113.1000    42.3000
 2.0  2   *6    s_    n_      113.1000    42.3000
 2.0  2   *7    s_    c3m_     99.0000    58.0000
 2.0  2   *7    s_    c4m_     99.0000    58.0000
 2.0  2   *7    s_    c_      102.0000    58.0000
 2.0  2   *     si_   *       113.5000    44.4000
 2.0  2   *1    si_   si_     113.4000    33.3000
 2.0  2   *2    si_   h_      112.0000    31.8000
 2.0  2   *3    si_   f_      117.3000    44.1000
 2.0  2   *4    si_   s_      113.1000    42.3000
 2.0  2   *5    si_   o_      113.1000    42.3000
 2.0  2   *6    si_   n_      113.5000    44.4000
 2.0  2   *7    si_   c3m_    113.5000    44.4000
 2.0  2   *7    si_   c4m_    113.5000    44.4000
 2.0  2   *7    si_   c_      113.5000    44.4000
 2.0  2   *     sp_   *        92.5670   120.0000
 2.0  2   *1    sp_   si_      96.0000    48.0000
 2.0  2   *2    sp_   h_       96.0000    48.0000
 2.0  2   *3    sp_   f_       92.5670   126.5060
 2.0  2   *4    sp_   s'_      92.5670   126.5060
 2.0  2   *4    sp_   s_       92.5670   126.5060
 2.0  2   *5    sp_   o'_      92.5670   126.5060
 2.0  2   *5    sp_   o_       92.5670   126.5060
 2.0  2   *6    sp_   n_       92.5670   126.5060
 2.0  2   *7    sp_   c3m_     92.5670   126.5060
 2.0  2   *7    sp_   c4m_     92.5670   126.5060
 2.0  2   *7    sp_   c_       92.5670   126.5060


#quartic_angle        cff91

> Delta = Theta - Theta0
> E = K2 * Delta^2  +  K3 * Delta^3  +  K4 * Delta^4

!Ver Ref    I     J     K      Theta0       K2         K3         K4
!--- ---  ----- ----- -----   --------   --------   --------   --------
 3.0 10   oah   az    oah     119.5540    56.2161    67.5146    75.6704
 3.0 10   oah   az    oas     135.8500     1.5716   -23.2602    24.2341
 3.0 10   oah   az    ob       96.9383    41.2978   -101.1850   180.8230
 3.0 10   oas   az    oas     114.1500   112.9470   -37.6330    22.7467
 3.0 10   oas   az    ob       97.0360    73.0531   -31.9551     5.5982
 3.0 10   ob    az    ob       97.0360    73.0531   -31.9551     5.5982
 2.1  8   br    c     br      109.6985    71.9700     0.0000     0.0000
 2.1  8   br    c     c       109.1026    64.7730     0.0000     0.0000
 2.1  8   br    c     cl      111.6408    71.9700     0.0000     0.0000
 2.1  8   br    c     f       109.1026    71.9700     0.0000     0.0000
 2.1  8   br    c     h       106.9999    46.0608     0.0000     0.0000
 1.0  1   c     c     c       112.6700    39.5160    -7.4430    -9.5583
 1.0  1   c     c     c-      104.4900    31.3750    -4.4023    -6.5271
 1.0  1   c     c     c=      111.7600    45.7026   -10.6396    -9.9121
 1.0  1   c     c     c=1     111.7600    45.7026   -10.6396    -9.9121
 1.0  1   c     c     c=2     111.7600    45.7026   -10.6396    -9.9121
 1.0  1   c     c     c_0     108.4000    43.9594    -8.3924    -9.3379
 2.1  8   c     c     c_1     108.5295    51.9747    -9.4851   -10.9985
 2.1  8   c     c     cl      107.0000    61.1745     0.0000     0.0000
 1.3  1   c     c     cp      108.4000    43.9594    -8.3924    -9.3379
 2.1  8   c     c     f       109.2000    68.3715     0.0000     0.0000
 1.0  1   c     c     h       110.7700    41.4530   -10.6040     5.1290
 1.0  1   c     c     n       114.3018    42.6589   -10.5464    -9.3243
 1.0  1   c     c     n+      112.1300    66.4520     4.8694    37.7860
 1.1  1   c     c     n=      117.2847    55.4431     0.0000     0.0000
 2.1  7   c     c     n_2     109.8300    76.8966   -48.7334    18.0162
 1.0  1   c     c     na      111.9100    60.7147   -13.3366   -13.0785
 1.0  1   c     c     nr      117.3500    55.0400     0.0000     0.0000
 1.0  1   c     c     o       111.2700    54.5381    -8.3642   -13.0838
 2.1  6   c     c     o_2     107.4100    63.3907   -13.4513     1.6650
 2.0  5   c     c     oz      105.4100    63.3907   -13.4513     0.0000
 1.0  1   c     c     s       112.5642    47.0276   -10.6790   -10.1687
 2.2  9   c     c     si      112.6700    39.5160    -7.4430     0.0000
 1.0  1   c-    c     h       109.6700    37.9190    -7.3877    -8.0694
 1.3  1   c-    c     n       100.5663    52.0966    -5.2642   -10.7045
 1.0  1   c=    c     c=      113.0100    44.2251   -10.2683    -9.5886
 1.0  1   c=    c     c=1     113.0100    44.2251   -10.2683    -9.5886
 1.0  1   c=    c     c=2     113.0100    44.2251   -10.2683    -9.5886
 1.0  1   c=    c     h       110.0600    41.2784   -14.2963     5.2229
 1.0  1   c=1   c     c=1     113.0100    44.2251   -10.2683    -9.5886
 1.0  1   c=1   c     c=2     113.0100    44.2251   -10.2683    -9.5886
 1.0  1   c=1   c     h       110.0600    41.2784   -14.2963     5.2229
 1.0  1   c=2   c     c=2     113.0100    44.2251   -10.2683    -9.5886
 1.0  1   c=2   c     h       110.0600    41.2784   -14.2963     5.2229
 1.0  1   c_0   c     cp      108.4000    43.9594    -8.3924    -9.3379
 1.0  1   c_0   c     h       107.8594    38.0833   -17.5074     0.0000
 1.0  1   c_0   c     o       106.1764    74.4143   -12.6018   -48.7850
 2.1  8   c_1   c     h       107.7336    40.6099   -28.8121     0.0000
 1.0  1   c_1   c     n       100.5663    52.0966    -5.2642   -10.7045
 1.3  1   c_1   c     n+      100.5663    52.0966    -5.2642   -10.7045
 2.1  8   cl    c     cl      111.6408    71.9700     0.0000     0.0000
 2.1  8   cl    c     f       109.1026    71.9700     0.0000     0.0000
 2.1  8   cl    c     h       107.9968    51.0987     0.0000     0.0000
 1.5  4   cp    c     cp      111.0000    44.3234    -9.4454     0.0000
 1.0  1   cp    c     h       111.0000    44.3234    -9.4454     0.0000
 2.1  8   f     c     f       109.1026    71.9700     0.0000     0.0000
 2.1  8   f     c     h       108.5010    57.5760     0.0000     0.0000
 1.0  1   h     c     h       107.6600    39.6410   -12.9210    -2.4318
 1.0  1   h     c     n       108.9372    57.4010     2.9374     0.0000
 1.0  1   h     c     n+      105.8500    72.2630   -28.1923     0.0000
 1.1  1   h     c     n=      107.4989    62.7484     0.0000     0.0000
 1.1  1   h     c     n=1     107.4989    62.7484     0.0000     0.0000
 1.1  1   h     c     n=2     107.4989    62.7484     0.0000     0.0000
 2.1  7   h     c     n_2     108.5330    66.9202   -13.6480    10.3280
 1.0  1   h     c     na      110.6204    51.3137    -6.7198    -2.6003
 1.0  1   h     c     nr      107.5000    62.6790     0.0000     0.0000
 1.0  1   h     c     o       108.7280    58.5446   -10.8088   -12.4006
 2.1  6   h     c     o_2     107.6880    65.4801   -10.3498     5.8866
 2.0  5   h     c     oz      107.6880    70.4801   -10.3498     0.0000
 1.0  1   h     c     s       107.8522    51.4949   -13.5270     7.0260
 2.2  9   h     c     si      112.0355    28.7721   -13.9523     0.0000
 1.0  4   h     c     sio     111.5360    30.2481   -15.5255     0.0000
 1.0  1   s     c     s       111.5000    27.9677     0.0000     0.0000
 1.0  1   nr    c+    nr      117.4500    83.9840     0.0000     0.0000
 1.0  1   c     c-    o-      115.0600    59.0960   -15.1430   -12.9820
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