Pyruvonitrile, v_12=1 bend in plane, E Fri Oct 27 13:51:33 2017 27 505 10 0 0.0000E+000 4.0000E+000 1.0000E+000 1.0000000000 'a' 3 2 0, 15, , , , ,-1, ,3,,,, 'a' 1 1 0, 60, , , , , , ,3,,,, 10099 1.015735756234486E+004 1.00000000E+000 /A 20099 4.175676664359604E+003 1.00000000E+000 /B 30099 3.005527723551429E+003 1.00000000E+001 /C 299 -8.350370363121864E-004 1.00000000E+000 /-DJ 1199 -1.687895165886361E-002 1.00000000E+000 /-DJK 2099 6.302919157888614E-003 1.00000000E+000 /-DK 40199 -2.733613773667121E-004 1.00000000E+000 /-dJ 41099 -1.024225279505109E-002 1.00000000E+000 /-dK 399 1.000000000000000E-027 1.00000000E-037 /HJ 1299 1.484856267905011E-007 1.00000000E+000 /HJK 2199 -3.764128366571308E-007 1.00000000E+000 /HKJ 3099 2.703010323519322E-007 1.00000000E+000 /HK 40299 1.000000000000000E-027 1.00000000E-037 /hJ 41199 7.049319552578296E-008 1.00000000E+000 /hJK 42099 3.387022176335137E-007 1.00000000E+000 /hK 200099 -1.775294523445394E+001 1.00000000E+000 /Da 200199 1.058426570459531E-002 1.00000000E+000 /DaJ 201099 -7.270873804854535E-004 1.00000000E+000 /DaK 200299 -8.096885327790293E-007 1.00000000E+000 /DaJJ 201199 -3.786977134455864E-006 1.00000000E+000 /DaJK 202099 1.203564477626703E-006 1.00000000E+000 /DaKK 202199 1.111391923379059E-009 1.00000000E+003 /DaJKK 400099 -1.682875666266058E+001 1.00000000E+005 /Db 400199 6.061807921388180E-003 1.00000000E+000 /DbJ 110010000 -6.175480724047350E+000 1.00000000E+000 /1.5X.a 110040000 -3.767845351160790E-001 1.00000000E+000 /X(b-c)/4 110610000 -5.200000000000000E-001 1.00000000E-037 /chi.ab ! !----------------------------------------------------------------------- ! Legacy ! Pyruvonitrile, v_12=1 bend in plane, E Thu OcFri Oct 23 17:34:19 2009 51 505 10 0 0.0000E+000 4.0000E+000 1.0000E+000 1.0000000000 'a' 3 2 0, 15, , , , ,-1, ,3,,,, 'a' 1 1 0, 60, , , , , , ,3,,,, 10000 1.015735756234486E+004 1.00000000E+000 /A -10011 1.015735756234486E+004 1.00000000E-037 /A 20000 4.175676664359604E+003 1.00000000E+000 /B -20011 4.175676664359604E+003 1.00000000E-037 /B 30000 3.005527723551429E+003 1.00000000E+001 /C -30011 3.005527723551429E+003 1.00000000E-037 /C 200 -8.350370363121863E-004 1.00000000E+000 /-DJ -211 -8.350370363121863E-004 1.00000000E-037 /-DJ 1100 -1.687895165886361E-002 1.00000000E+000 /-DJK -1111 -1.687895165886361E-002 1.00000000E-037 /-DJK 2000 6.302919157888613E-003 1.00000000E+000 /-DK -2011 6.302919157888613E-003 1.00000000E-037 /-DK 40100 -2.733613773667121E-004 1.00000000E+000 /-dJ -40111 -2.733613773667121E-004 1.00000000E-037 /-dJ 41000 -1.024225279505109E-002 1.00000000E+000 /-dK -41011 -1.024225279505109E-002 1.00000000E-037 /-dK 300 1.000000000000000E-027 1.00000000E-037 /HJ -311 1.000000000000000E-027 1.00000000E-037 /HJ 1200 1.484856267905011E-007 1.00000000E+000 /HJK -1211 1.484856267905011E-007 1.00000000E-037 /HJK 2100 -3.764128366571308E-007 1.00000000E+000 /HKJ -2111 -3.764128366571308E-007 1.00000000E-037 /HKJ 3000 2.703010323519322E-007 1.00000000E+000 /HK -3011 2.703010323519322E-007 1.00000000E-037 /HK 40200 1.000000000000000E-027 1.00000000E-037 /hJ -40211 1.000000000000000E-027 1.00000000E-037 /hJ 41100 7.049319552578296E-008 1.00000000E+000 /hJK -41111 7.049319552578296E-008 1.00000000E-037 /hJK 42000 3.387022176335137E-007 1.00000000E+000 /hK -42011 3.387022176335137E-007 1.00000000E-037 /hK 200000 -1.775294523445394E+001 1.00000000E+000 /Da -200011 -1.775294523445394E+001 1.00000000E-037 /Da 200100 1.058426570459531E-002 1.00000000E+000 /DaJ -200111 1.058426570459531E-002 1.00000000E-037 /DaJ 201000 -7.270873804854535E-004 1.00000000E+000 /DaK -201011 -7.270873804854535E-004 1.00000000E-037 /DaK 200200 -8.096885327790292E-007 1.00000000E+000 /DaJJ -200211 -8.096885327790292E-007 1.00000000E-037 /DaJJ 201100 -3.786977134455864E-006 1.00000000E+000 /DaJK -201111 -3.786977134455864E-006 1.00000000E-037 /DaJK 202000 1.203564477626703E-006 1.00000000E+000 /DaKK -202011 1.203564477626703E-006 1.00000000E-037 /DaKK 202100 1.111391923379059E-009 1.00000000E+003 /DaJKK -202111 1.111391923379059E-009 1.00000000E-037 /DaJKK 400000 -1.682875666266058E+001 1.00000000E+005 /Db -400011 -1.682875666266058E+001 1.00000000E-037 /Db 400100 6.061807921388180E-003 1.00000000E+000 /DbJ -400111 6.061807921388180E-003 1.00000000E-037 /DbJ 110010000 -6.175480724047350E+000 1.00000000E+000 /1.5X.a 110040000 -3.767845351160790E-001 1.00000000E+000 /X(b-c)/4 110610000 -5.200000000000000E-001 1.00000000E-037 /chi.ab ! !-----------------------------------------------------------------------