SPARTAN AB INITIO PROGRAM: HP/700 Release 4.0.2a (Job run on cauchy) C3H5N.VIB Calculation started: 17:42:36 22-Oct-97 Run type: Geometry optimization Numerical Frequency Model: RHF/STO-3G Number of shells: 13 9 S shells 4 SP shells Number of basis functions: 25 Number of electrons: 30 Use of molecular symmetry enabled Molecular charge: 0 Spin multiplicity: 1 Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- H 1 1.1769075 -.8970572 -1.4559994 C 2 -.8147774 .0000000 -.8865523 C 3 -.0573094 .0000000 .2014702 H 4 -1.7696935 .0000000 -1.3706095 C 5 .6544798 .0000000 -1.0970781 N 6 .0698287 .0000000 1.5559737 H 7 .9684823 .0000000 1.9599922 H 8 -.7357621 .0000000 2.1237611 H 9 1.1769075 .8970572 -1.4559994 Point Group = CS Order = 1 Nsymop = 2 This system has 14 degrees of freedom Initial Hessian option Hessian will be estimated using the Sybyl/X forcefield RHF direct SCF procedure requested RMS Density converged to .22E-08 in 13 cycles Cycle no: 1 Energy = -168.7156351 rmsG = .0242 rmsD = .0161 RHF direct SCF procedure requested RMS Density converged to .17E-08 in 12 cycles Cycle no: 2 Energy = -168.7205053 rmsG = .0108 rmsD = .0266 RHF direct SCF procedure requested RMS Density converged to .18E-08 in 12 cycles Cycle no: 3 Energy = -168.7192118 rmsG = .0119 rmsD = .0172 RHF direct SCF procedure requested RMS Density converged to .74E-08 in 11 cycles Cycle no: 4 Energy = -168.7214743 rmsG = .0010 rmsD = .0026 RHF direct SCF procedure requested RMS Density converged to .36E-08 in 10 cycles Cycle no: 5 Energy = -168.7215018 rmsG = .0005 rmsD = .0013 RHF direct SCF procedure requested RMS Density converged to .92E-08 in 8 cycles Cycle no: 6 Energy = -168.7215066 rmsG = .0003 rmsD = .0003 RHF direct SCF procedure requested RMS Density converged to .58E-08 in 9 cycles Cycle no: 7 Energy = -168.7215074 rmsG = .0002 rmsD = .0001 RHF direct SCF procedure requested RMS Density converged to .15E-08 in 9 cycles Cycle no: 8 Energy = -168.7215076 rmsG = .0000 rmsD = .0001 C3H5N.VIB Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- H 1 1.1737817 -.9030182 -1.4317733 C 2 -.8140228 .0000000 -.8728737 C 3 -.0853376 .0000000 .1837014 H 4 -1.7752501 .0000000 -1.3421468 C 5 .6605685 .0000000 -1.1055517 N 6 .0815242 .0000000 1.5490354 H 7 1.0080937 .0000000 1.9587707 H 8 -.7183253 .0000000 2.1720185 H 9 1.1737817 .9030182 -1.4317733 E(HF) = -168.7215076 a.u. Estimating Force Constant Matrix by central-differences RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .52E-08 in 10 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .62E-08 in 9 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .35E-08 in 10 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .64E-08 in 10 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .89E-08 in 10 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .73E-08 in 10 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .72E-08 in 10 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .59E-08 in 9 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .11E-08 in 10 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .58E-08 in 10 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .78E-08 in 10 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .38E-08 in 10 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .45E-08 in 10 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .59E-08 in 9 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .26E-08 in 10 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .45E-08 in 10 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .17E-08 in 13 cycles RHF direct SCF procedure requested RMS Density converged to .98E-08 in 9 cycles Hessian Estimation Complete Normal Modes and Vibrational Frequencies (cm-1) -622.87 344.49 417.66 A" A" A' X Y Z X Y Z X Y Z 1 -.001 -.005 .014 -.054 -.108 .059 -.065 .001 -.206 2 .000 .020 .000 .000 .157 .000 .077 .000 .304 3 .000 .118 .000 .000 .302 .000 .500 .000 -.006 4 .000 -.008 .000 .000 -.172 .000 -.042 .000 .224 5 .000 -.001 .000 .000 -.188 .000 -.054 .000 -.415 6 .000 -.456 .000 .000 -.094 .000 -.318 .000 .131 7 .000 .652 .000 .000 .515 .000 -.195 .000 .281 8 .000 .593 .000 .000 -.713 .000 -.252 .000 -.178 9 .001 -.005 -.014 .054 -.108 -.059 -.065 -.001 -.206 483.94 853.55 895.52 A" A" A' X Y Z X Y Z X Y Z 1 .043 -.067 .214 -.067 -.024 -.031 .086 -.002 .200 2 .000 -.151 .000 .000 .451 .000 -.216 .000 .308 3 .000 .702 .000 .000 -.295 .000 .180 .000 -.137 4 .000 -.324 .000 .000 -.821 .000 -.169 .000 .316 5 .000 -.046 .000 .000 .016 .000 .107 .000 .358 6 .000 -.262 .000 .000 .053 .000 -.024 .000 -.591 7 .000 -.434 .000 .000 -.055 .000 -.060 .000 -.051 8 .000 .125 .000 .000 .134 .000 -.097 .000 -.282 9 -.043 -.067 -.214 .067 -.024 .031 .086 .002 .200 1162.43 1215.15 1236.32 A' A" A' X Y Z X Y Z X Y Z 1 .109 .003 -.055 .366 .008 .550 .215 .009 .233 2 .048 .000 -.036 .000 .222 .000 -.284 .000 -.327 3 -.157 .000 -.017 .000 -.256 .000 -.057 .000 -.183 4 -.294 .000 .609 .000 .105 .000 -.253 .000 .208 5 .308 .000 -.195 .000 .000 .000 .053 .000 -.140 6 -.240 .000 .091 .000 -.004 .000 .276 .000 .342 7 .096 .000 -.338 .000 .038 .000 -.078 .000 .451 8 .191 .000 .354 .000 -.024 .000 -.129 .000 -.160 9 .109 -.003 -.055 -.366 .008 -.550 .215 -.009 .233 1286.81 1335.53 1398.28 A" A' A' X Y Z X Y Z X Y Z 1 .472 .249 -.310 .279 .002 .351 -.036 -.001 -.269 2 .000 .159 .000 -.200 .000 .274 -.574 .000 .160 3 .000 .149 .000 .221 .000 -.041 .051 .000 -.235 4 .000 -.040 .000 .143 .000 -.333 -.021 .000 -.299 5 .000 -.433 .000 -.083 .000 -.383 .550 .000 .129 6 .000 -.003 .000 -.176 .000 .039 -.011 .000 .151 7 .000 -.024 .000 .055 .000 -.219 .012 .000 .009 8 .000 .007 .000 .117 .000 .224 .027 .000 .080 9 -.472 .249 .310 .279 -.002 .351 -.036 .001 -.269 1558.70 1838.84 1879.57 A' A' A' X Y Z X Y Z X Y Z 1 .120 -.011 -.041 .430 .384 -.286 -.101 -.095 .080 2 .054 .000 .329 -.057 .000 -.074 -.020 .000 -.040 3 -.562 .000 .353 .057 .000 .150 .030 .000 -.030 4 .094 .000 -.054 -.025 .000 -.027 -.021 .000 .008 5 .305 .000 -.390 -.235 .000 .156 .053 .000 -.038 6 .144 .000 -.193 .002 .000 .022 .034 .000 .336 7 -.039 .000 .113 .071 .000 -.156 .303 .000 -.578 8 -.126 .000 -.268 -.102 .000 -.128 -.424 .000 -.469 9 .120 .011 -.041 .430 -.384 -.286 -.101 .095 .080 2266.29 3572.35 3706.74 A' A' A" X Y Z X Y Z X Y Z 1 .057 .101 -.017 -.314 .577 .202 -.312 .557 .200 2 .294 .000 .403 -.004 .000 -.011 .000 .002 .000 3 -.309 .000 -.722 .010 .000 .029 .000 .001 .000 4 .194 .000 .077 -.040 .000 -.013 .000 -.002 .000 5 -.121 .000 .087 .191 .000 -.126 .000 -.325 .000 6 .046 .000 .190 -.003 .000 -.003 .000 .000 .000 7 .021 .000 .045 -.003 .000 -.003 .000 .000 .000 8 -.030 .000 .006 .003 .000 .000 .000 -.002 .000 9 .057 -.101 -.017 -.314 -.577 .202 .312 .557 -.200 3827.34 4074.19 4286.52 A' A' A' X Y Z X Y Z X Y Z 1 .009 -.018 -.006 -.002 .002 -.001 .000 .000 .000 2 .291 .000 .162 .006 .000 .007 -.001 .000 -.001 3 -.026 .000 -.049 .001 .000 .008 .000 .000 .000 4 -.843 .000 -.416 -.019 .000 -.010 .001 .000 .001 5 -.026 .000 .011 .002 .000 .001 .000 .000 .001 6 .001 .000 .004 -.017 .000 -.200 .308 .000 -.032 7 -.016 .000 -.006 .618 .000 .269 -.632 .000 -.279 8 .012 .000 -.009 -.563 .000 .433 -.515 .000 .401 9 .009 .018 -.006 -.002 -.002 -.001 .000 .000 .000 ** Archive file written to unit 12 ** Total Cpu time: 8 mins. 19.70 secs. Total Wall time: 10 mins. 31.70 secs. Calculation finished: 17:53:08 22-Oct-97 SPARTAN PROPERTIES PACKAGE: HP/700 Release 4.0.2a (Job run on cauchy) C3H5N.VIB Model: RHF /STO-3G Number of shells: 13 9 S shells 4 SP shells Number of basis functions: 25 Use of molecular symmetry enabled Molecular charge: 0 Spin multiplicity: 1 Cartesian Coordinates (Angstroms) Atom X Y Z ---- ------------- ------------- ------------- H 1 1.1737817 -.9030182 -1.4317733 C 2 -.8140228 .0000000 -.8728737 C 3 -.0853376 .0000000 .1837014 H 4 -1.7752501 .0000000 -1.3421468 C 5 .6605685 .0000000 -1.1055517 N 6 .0815242 .0000000 1.5490354 H 7 1.0080937 .0000000 1.9587707 H 8 -.7183253 .0000000 2.1720185 H 9 1.1737817 .9030182 -1.4317733 Point Group = CS Order = 1 Nsymop = 2 This system has 14 degrees of freedom E(HF) = -168.721507580 1 imaginary frequencies ignored Zero-point vibrational energy is 53.809 kcal/mol Standard Thermodynamic quantities at 298.15 K and 1.00 atm Translational Enthalpy: .889 kcal/mol Rotational Enthalpy: .889 kcal/mol Vibrational Enthalpy: 54.500 kcal/mol Translational Entropy: 37.938 cal/mol.K Rotational Entropy: 23.473 cal/mol.K Vibrational Entropy: 3.309 cal/mol.K ** Property archive file written to unit 12 ** Total Cpu time: 0 mins. .11 secs. Total Wall time: 0 mins. .53 secs. SPARTAN GRAPHICS PROGRAM: HP/700 Release 4.0.1b (Job run on cauchy) Graphics requests: surface=homo property=homo resolution=med pending surface=homo-1 property=homo resolution=med pending surface=lumo property=homo resolution=med pending surface=lumo+1 property=homo resolution=med pending Graphics files written: gr_request.1 gr_request.2 gr_request.3 gr_request.4 Surface Type Property S.mo P.mo Resolution Value Size 1 MO MO 15 15 0.500 0.032 2.000 2 MO MO 14 15 0.500 0.032 2.000 3 MO MO 16 15 0.500 0.032 2.000 4 MO MO 17 15 0.500 0.032 2.000