乙炔Hyperchem程序应用.doc

Hyperchem程序应用-乙炔画分子骨架结构图：加氢并模型化：用半经验方法CNDO进行优化：从头算计算方法进行单点计算：测键长、键角、二面角：显示原子电荷：分子性质：乙炔分子2D、3D静电势图：乙烷分子总电荷密度图（2D、3D）：等值面图：分子轨道图-最低空轨道图（2D、3D）：分子轨道图-最高占据道图（2D、3D）：乙炔分子模型表示法：输出结果：HyperChem log start - Sun Dec 12 19:58:32 2010.Geometry optimization, SemiEmpirical, molecule = (untitled).CNDOFletcherReeves optimizerConvergence limit = 0.0001000 Iteration limit = 50Accelerate convergence = YESOptimization algorithm = Fletcher-ReevesCriterion of RMS gradient = 0.1000 kcal/(A mol) Maximum cycles = 60RHF Calculation:Singlet state calculationNumber of electrons = 10Number of Double Occupied Levels = 5Charge on the System = 0Total Orbitals = 10Starting CNDO calculation with 10 orbitalsE=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=1 Diff=2670.92389E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=2 Diff=0.81823E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=3 Diff=0.01272E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=4 Diff=0.00023E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=5 Diff=0.00000E=-892.3323 Grad=391.836 Conv=NO(0 cycles 1 points) Iter=1 Diff=601.07319E=-892.3323 Grad=391.836 Conv=NO(0 cycles 1 points) Iter=2 Diff=73.19247E=-892.3323 Grad=391.836 Conv=NO(0 cycles 1 points) Iter=3 Diff=8.92783E=-892.3323 Grad=391.836 Conv=NO(0 cycles 1 points) Iter=4 Diff=1.20256E=-892.3323 Grad=391.836 Conv=NO(0 cycles 1 points) Iter=5 Diff=0.00146E=-892.3323 Grad=391.836 Conv=NO(0 cycles 1 points) Iter=6 Diff=0.00005E=3201.7451 Grad=8423.449 Conv=NO(0 cycles 2 points) Iter=1 Diff=461.54661E=3201.7451 Grad=8423.449 Conv=NO(0 cycles 2 points) Iter=2 Diff=37.37042E=3201.7451 Grad=8423.449 Conv=NO(0 cycles 2 points) Iter=3 Diff=3.12487E=3201.7451 Grad=8423.449 Conv=NO(0 cycles 2 points) Iter=4 Diff=0.28382E=3201.7451 Grad=8423.449 Conv=NO(0 cycles 2 points) Iter=5 Diff=0.00029E=3201.7451 Grad=8423.449 Conv=NO(0 cycles 2 points) Iter=6 Diff=0.00000E=-953.0372 Grad=521.419 Conv=NO(0 cycles 3 points) Iter=1 Diff=10.49498E=-953.0372 Grad=521.419 Conv=NO(0 cycles 3 points) Iter=2 Diff=0.74483E=-953.0372 Grad=521.419 Conv=NO(0 cycles 3 points) Iter=3 Diff=0.05457E=-953.0372 Grad=521.419 Conv=NO(0 cycles 3 points) Iter=4 Diff=0.00442E=-953.0372 Grad=521.419 Conv=NO(0 cycles 3 points) Iter=5 Diff=0.00000E=-1060.8469 Grad=74.635 Conv=NO(1 cycles 4 points) Iter=1 Diff=0.21410E=-1060.8469 Grad=74.635 Conv=NO(1 cycles 4 points) Iter=2 Diff=0.01655E=-1060.8469 Grad=74.635 Conv=NO(1 cycles 4 points) Iter=3 Diff=0.00137E=-1060.8469 Grad=74.635 Conv=NO(1 cycles 4 points) Iter=4 Diff=0.00013E=-1060.8469 Grad=74.635 Conv=NO(1 cycles 4 points) Iter=5 Diff=0.00000E=-1075.4309 Grad=72.112 Conv=NO(1 cycles 5 points) Iter=1 Diff=0.23389E=-1075.4309 Grad=72.112 Conv=NO(1 cycles 5 points) Iter=2 Diff=0.01785E=-1075.4309 Grad=72.112 Conv=NO(1 cycles 5 points) Iter=3 Diff=0.00144E=-1075.4309 Grad=72.112 Conv=NO(1 cycles 5 points) Iter=4 Diff=0.00013E=-1075.4309 Grad=72.112 Conv=NO(1 cycles 5 points) Iter=5 Diff=0.00000E=-1081.1464 Grad=112.046 Conv=NO(1 cycles 6 points) Iter=1 Diff=1.09068E=-1081.1464 Grad=112.046 Conv=NO(1 cycles 6 points) Iter=2 Diff=0.08205E=-1081.1464 Grad=112.046 Conv=NO(1 cycles 6 points) Iter=3 Diff=0.00644E=-1081.1464 Grad=112.046 Conv=NO(1 cycles 6 points) Iter=4 Diff=0.00056E=-1081.1464 Grad=112.046 Conv=NO(1 cycles 6 points) Iter=5 Diff=0.00000E=-1060.4274 Grad=256.680 Conv=NO(1 cycles 7 points) Iter=1 Diff=0.96773E=-1060.4274 Grad=256.680 Conv=NO(1 cycles 7 points) Iter=2 Diff=0.07367E=-1060.4274 Grad=256.680 Conv=NO(1 cycles 7 points) Iter=3 Diff=0.00589E=-1060.4274 Grad=256.680 Conv=NO(1 cycles 7 points) Iter=4 Diff=0.00053E=-1060.4274 Grad=256.680 Conv=NO(1 cycles 7 points) Iter=5 Diff=0.00000E=-1081.1813 Grad=116.672 Conv=NO(2 cycles 8 points) Iter=1 Diff=13.41410E=-1081.1813 Grad=116.672 Conv=NO(2 cycles 8 points) Iter=2 Diff=1.08636E=-1081.1813 Grad=116.672 Conv=NO(2 cycles 8 points) Iter=3 Diff=0.09167E=-1081.1813 Grad=116.672 Conv=NO(2 cycles 8 points) Iter=4 Diff=0.00867E=-1081.1813 Grad=116.672 Conv=NO(2 cycles 8 points) Iter=5 Diff=0.00000E=-777.9423 Grad=787.999 Conv=NO(2 cycles 9 points) Iter=1 Diff=8.53123E=-777.9423 Grad=787.999 Conv=NO(2 cycles 9 points) Iter=2 Diff=0.66725E=-777.9423 Grad=787.999 Conv=NO(2 cycles 9 points) Iter=3 Diff=0.05202E=-777.9423 Grad=787.999 Conv=NO(2 cycles 9 points) Iter=4 Diff=0.00440E=-777.9423 Grad=787.999 Conv=NO(2 cycles 9 points) Iter=5 Diff=0.00000E=-1089.7877 Grad=11.787 Conv=NO(3 cycles 10 points) Iter=1 Diff=0.01305E=-1089.7877 Grad=11.787 Conv=NO(3 cycles 10 points) Iter=2 Diff=0.00096E=-1089.7877 Grad=11.787 Conv=NO(3 cycles 10 points) Iter=3 Diff=0.00007E=-1090.0083 Grad=14.560 Conv=NO(3 cycles 11 points) Iter=1 Diff=0.01265E=-1090.0083 Grad=14.560 Conv=NO(3 cycles 11 points) Iter=2 Diff=0.00094E=-1090.0083 Grad=14.560 Conv=NO(3 cycles 11 points) Iter=3 Diff=0.00007E=-1089.8265 Grad=28.890 Conv=NO(3 cycles 12 points) Iter=1 Diff=0.01161E=-1089.8265 Grad=28.890 Conv=NO(3 cycles 12 points) Iter=2 Diff=0.00086E=-1089.8265 Grad=28.890 Conv=NO(3 cycles 12 points) Iter=3 Diff=0.00007E=-1090.0087 Grad=15.093 Conv=NO(4 cycles 13 points) Iter=1 Diff=0.03229E=-1090.0087 Grad=15.093 Conv=NO(4 cycles 13 points) Iter=2 Diff=0.00258E=-1090.0087 Grad=15.093 Conv=NO(4 cycles 13 points) Iter=3 Diff=0.00021E=-1090.0087 Grad=15.093 Conv=NO(4 cycles 13 points) Iter=4 Diff=0.00002E=-1090.0016 Grad=16.258 Conv=NO(4 cycles 14 points) Iter=1 Diff=0.00831E=-1090.0016 Grad=16.258 Conv=NO(4 cycles 14 points) Iter=2 Diff=0.00066E=-1090.0016 Grad=16.258 Conv=NO(4 cycles 14 points) Iter=3 Diff=0.00005E=-1090.2605 Grad=0.821 Conv=NO(5 cycles 15 points) Iter=1 Diff=0.00025E=-1090.2605 Grad=0.821 Conv=NO(5 cycles 15 points) Iter=2 Diff=0.00002E=-1090.2593 Grad=1.837 Conv=NO(5 cycles 16 points) Iter=1 Diff=0.00011E=-1090.2593 Grad=1.837 Conv=NO(5 cycles 16 points) Iter=2 Diff=0.00001E=-1090.2609 Grad=0.198 Conv=NO(6 cycles 17 points) Iter=1 Diff=0.00000E=-1090.2609 Grad=0.145 Conv=NO(6 cycles 18 points) Iter=1 Diff=0.00000E=-1090.2610 Grad=0.100 Conv=NO(6 cycles 19 points) Iter=1 Diff=0.00000E=-1090.2610 Grad=0.095 Conv=NO(6 cycles 20 points) Iter=1 Diff=0.00000E=-1090.2609 Grad=0.303 Conv=NO(6 cycles 21 points) Iter=1 Diff=0.00000E=-1090.2610 Grad=0.097 Conv=YES(7 cycles 22 points) Iter=1 Diff=0.00000ENERGIES AND GRADIENTTotal Energy = -9629.1257295 (kcal/mol)Total Energy = -15.344682227 (a.u.)Binding Energy = -1090.2609990 (kcal/mol)Isolated Atomic Energy = -8538.8647306 (kcal/mol)Electronic Energy = -17755.8016393 (kcal/mol)Core-Core Interaction = 8126.6759098 (kcal/mol)Heat of Formation = -644.2769990 (kcal/mol)Gradient = 0.0966546 (kcal/mol/Ang)MOLECULAR POINT GROUP D*HEIGENVALUES(eV)Symmetry: 1 SIG 1 SIU 2 SIG 1 PIU 1 PIU Eigenvalue: -36.765175 -26.143211 -20.350183 -17.560165 -17.560165Symmetry: 2 SIU 1 PIG 1 PIG 3 SIG 3 SIU Eigenvalue: 6.600596 7.517589 7.517589 9.057793 15.653372ATOMIC ORBITAL ELECTRON POPULATIONSAO: 1 S C 1 Px C 1 Py C 1 Pz C 2 S C 1.102671 1.000000 0.959711 1.000000 1.102671AO: 2 Px C 2 Py C 2 Pz C 3 S H 4 S H 1.000000 0.959711 1.000000 0.937619 0.937619NET CHARGES AND COORDINATESAtom Z Charge Coordinates(Angstrom) Mass x y z 1 6 -0.062381 -1.05714 -0.32926 -0.00000 12.01100 2 6 -0.062381 -1.05714 0.86803 0.00000 12.01100 3 1 0.062381 -1.05714 -1.42210 0.00000 1.00800 4 1 0.062381 -1.05714 1.96087 -0.00000 1.00800ATOMIC GRADIENTSAtom Z Gradients(kcal/mol/Angstrom) x y z 1 6 -0.00001 0.23649 -0.00001 2 6 0.00001 -0.23655 0.00000 3 1 0.00000 -0.01058 0.00000 4 1 -0.00000 0.01064 -0.00000Dipole (Debyes) x y z TotalPoint-Chg. -0.000 0.000 0.000 0.000sp Hybrid -0.000 -0.000 0.000 0.000pd Hybrid 0.000 0.000 0.000 0.000Sum -0.000 0.000 0.000 0.000Single Point, AbInitio, molecule = (untitled).Convergence limit = 0.0001000 Iteration limit = 50Accelerate convergence = YESFull MP2 correlation energy is requested.The initial guess of the MO coefficients is from eigenvectors of the core Hamiltonian.Shell Types: S, S=P.RHF Calculation:Singlet state calculationNumber of electrons = 14Number of Doubly-Occupied Levels = 7Charge on the System = 0Total Orbitals (Basis Functions) = 22Primitive Gaussians = 36Starting HyperGauss calculation with 22 basis functions and 36 primitive Gaussians.2-electron Integral buffers will be 3200 words (double precision) long.Two electron integrals will use a cutoff of 1.00000e-010Regular integral format is used.Computing the one-electron integrals .Computing 2e integrals (s and p orbitals only): done 0%.Computing 2e integrals (s and p orbitals only): done 10%.Computing 2e integrals (s and p orbitals only): done 20%.Computing 2e integrals (s and p orbitals only): done 30%.Computing 2e integrals (s and p orbitals only): done 40%.Computing 2e integrals (s and p orbitals only): done 50%.Computing 2e integrals (s and p orbitals only): done 60%.Computing 2e integrals (s and p orbitals only): done 70%.Computing 2e integrals (s and p orbitals only): done 80%.Computing 2e integrals (s and p orbitals only): done 90%.15246 integrals have been produced.Computing the initial guess of the MO coefficients .Iteration = 1 Difference = 86.9869911335Iteration = 2 Difference = 99.5460322830Iteration = 3 Difference = 1.0714556785Iteration = 4 Difference = 0.1799188162Iteration = 5 Difference = 0.0027291589Iteration = 6 Difference = 0.0003630467Iteration = 7 Difference = 0.0000020700Computing MP2 energy with 7 occupied and 15 virtual orbitals .Transfering the 2e integrals from AO to MO: done 0%.Transfering the 2e integrals from AO to MO: done 10%.Transfering the 2e integrals from AO to MO: done 20%.Transfering the 2e integrals from AO to MO: done 30%.Transfering the 2e integrals from AO to MO: done 50%.Transfering the 2e integrals from AO to MO: done 70%.Energy=-47937.405653 MP2 Correlation Energy=-117.347379 Symmetry=D*HENERGIES AND GRADIENT= SCF RESULTS =Total Energy = -47937.4056533 (kcal/mol)Total Energy = -76.393109129 (a.u.)Electronic Kinetic Energy = 47660.0017537 (kcal/mol)Electronic Kinetic Energy = 75.951037931 (a.u.)The Virial (-V/T) = 2.0058eK, ee and eN Energy = -63406.2616659 (kcal/mol)Nuclear Repulsion Energy = 15468.8560126 (kcal/mol)= POST SCF RESULTS =MP2 Correlation Energy = -117.3473787 (kcal/mol)MP2 Correlation Energy = -0.187004928 (a.u.)Total Energy (with MP2 energy) = -48054.7530320 (kcal/mol)Total Energy (with MP2 energy) = -76.5801141 (a.u.)Occupied and Virtual Orbitals in MP2 = 7, 15= SCF RESULTS =MOLECULAR POINT GROUP D*HEIGENVALUES(eV)Symmetry: 1 SIG 1 SIU 2 SIG 2 SIU 3 SIG Eigenvalue: -304.416443 -304.358154 -28.065489 -20.225382 -18.135109Symmetry: 1 PIU 1 PIU 1 PIG 1 PIG 3 SIU Eigenvalue: -11.139684 -11.139680 6.087054 6.087060 7.232942Symmetry: 4 SIG 4 SIU 5 SIG 2 PIU 2 PIU Eigenvalue: 8.670619 18.647562 25.133963 26.101021 26.101023Symmetry: 2 PIG 2 PIG 5 SIU 6 SIG 7 SIG Eigenvalue: 29.756319 29.756340 34.503521 35.938976 40.786961Symmetry: 6 SIU 7 SIU Eigenvalue: 44.026180 61.982540ATOMIC ORBITAL ELECTRON POPULATIONS C 1 S C 1 S C 1 Px C 1 Py C 1 Pz 1.986801 0.419949 0.443775 0.661910 0.443775 C 1 S C 1 Px C 1 Py C 1 Pz C 2 S 0.723015 0.556233 0.546011 0.556233 1.986800 C 2 S C 2 Px C 2 Py C 2 Pz C 2 S 0.419944 0.443767 0.661905 0.443767 0.723034 C 2 Px C 2 Py C 2 Pz H 3 S H 3 S 0.556225 0.545999 0.556225 0.436265 0.226045 H 4 S H 4 S 0.436265 0.226058NET CHARGES AND COORDINATESAtom Z Charge Coordinates(Angstrom) Mass (Mulliken) x y z 1 6 -0.337701 -1.05714285 -0.32925567 -0.00000001 12.01100 2 6 -0.337666 -1.05714285 0.86803114 0.00000001 12.01100 3 1 0.337691 -1.05714285 -1.42209888 0.00000001 1.00800 4 1 0.337677 -1.05714285 1.96087432 -0.00000000 1.00800Net Charge (Electrons): 0.0000Dipole Moment (Debye): X: -0.0000 Y: 0.0001 Z: -0.0000 Ttl: 0.0001Quadrupole Moment (Debye-Ang): XX: -13.7122 YY: -6.6589 ZZ: -13.7122 XY: -0.0001 XZ: 0.0000 YZ: -0.0000Octapole Moment (Debye-Ang2): XXX: 43.4872 YYY: -5.3816 ZZZ: -0.0000 XYY: 7.0395 XXY: -3.6938 XXZ: -0.0000 XZZ: 14.4957 YZZ: -3.6939 YYZ: -0.0000 XYZ: 0.0000Hexadecapole Moment (Debye-Ang3): XXXX: -106.2946 YYYY: -36.5900 ZZZZ: -14.3501 XXXY: 11.7147 XXXZ: 0.0000 YYYX: 5.6891 YYYZ: -0.0000 ZZZX: 0.0000 ZZZY: -0.0000 XXYY: -20.5164 XXZZ: -20.1075 YYZZ: -13.0747 XXYZ: -0.0000 YYXZ: 0.0000 ZZXY: 3.9049Single Point, AbInitio, molecule = (untitled).Convergence limit = 0.0001000 Iteration limit = 50Accelerate convergence = YESFull MP2 correlation energy is requested.The initial guess of the MO coefficients is from eigenvectors of the core Hamiltonian.Shell Types: S, S=P.RHF Calculation:Singlet state calculationNumber of electrons = 14Number of Doubly-Occupied Levels = 7Charge on the System = 0Total Orbitals (Basis Functions) = 22Primitive Gaussians = 36Starting HyperGauss calculation with 22 basis functions and 36 primitive Gaussians.2-electron Integral buffers will be 3200 words (double precision) long.Two electron integrals will use a cutoff of 1.00000e-010Regular integral format is used.Computing the one-electron integrals .Computing 2e integrals (s and p orbitals only): done 0%.Computing 2e integrals (s and p orbitals only): done 10%.Computing 2e integrals (s and p orbitals only): done 20%.Computing 2e integrals (s and p orbitals only): done 30%.Computing 2e integrals (s and p orbitals only): done 40%.Computing 2e integrals (s and p orbitals only): done 50%.Computing 2e integrals (s and p orbitals only): done 60%.Computing 2e integrals (s and p orbitals only): done 70%.Computing 2e integrals (s and p orbitals only): done 80%.Computing 2e integrals (s and p orbitals only): done 90%.15246 integrals have been produced.Computing the initial guess of the MO coefficients .Iteration = 1 Difference = 86.9869911335Iteration = 2 Difference = 99.5460322830Iteration = 3 Difference = 1.0714556785Iteration = 4 Difference = 0.1799188162Iteration = 5 Difference = 0.0027291589Iteration = 6 Difference = 0.0003630467Iteration = 7 Difference = 0.0000020700Computing MP2 energy with 7 occupied and 15 virtual orbitals .Transfering the 2e integrals from AO to MO: done 0%.Transfering the 2e integrals from AO to MO: done 10%.Transfering the 2e integrals from AO to MO: done 20%.Transfering the 2e integrals from AO to MO: done 30%.Transfering the 2e integrals from AO to MO: done 50%.Transfering the 2e integrals from AO to MO: done 70%.Energy=-47937.405653 MP2 Correlation Energy=-117.347379 Symmetry=D*HENERGIES AND GRADIENT= SCF RESULTS =Total Energy = -47937.4056533 (kcal/mol)Total Energy = -76.393109129 (a.u.)Electronic Kinetic Energy = 47660.0017537 (kcal/mol)Electronic Kinetic Energy = 75.951037931 (a.u.)The Virial (-V/T) = 2.0058eK, ee and eN Energy = -63406.2616659 (kcal/mol)Nuclear Re