丙烷Hyperchem程序应用.doc

Hyperchem程序应用丙烷 画分子图模型加氢应用半经验方法CNDO方法进行优化选用从头计算方法选用3-21G机组计算单点计算显示C-H键长 显示原子电荷显示键角分子性质球棒模型丙烷分子三维静电势图丙烷分子等值面图丙烷分子总电荷密度图（二维）丙烷分子总电荷密度图（三维）分子轨道图-最高占据轨道二维图分子轨道图-最高占据轨道三维图分子轨道图-最低空轨道二维图分子轨道图-最低空轨道三维图计算输出结果：HyperChem log start - Fri Dec 10 22:08:07 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 = 165RHF Calculation:Singlet state calculationNumber of electrons = 20Number of Double Occupied Levels = 10Charge on the System = 0Total Orbitals = 20Starting CNDO calculation with 20 orbitalsE=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=1 Diff=6390.11437E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=2 Diff=3.56562E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=3 Diff=0.20884E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=4 Diff=0.01454E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=5 Diff=0.00011E=0.0000 Grad=0.000 Conv=NO(0 cycles 0 points) Iter=6 Diff=0.00001E=-2442.5051 Grad=68.601 Conv=NO(0 cycles 1 points) Iter=1 Diff=39.62238E=-2442.5051 Grad=68.601 Conv=NO(0 cycles 1 points) Iter=2 Diff=3.05992E=-2442.5051 Grad=68.601 Conv=NO(0 cycles 1 points) Iter=3 Diff=0.26156E=-2442.5051 Grad=68.601 Conv=NO(0 cycles 1 points) Iter=4 Diff=0.02816E=-2442.5051 Grad=68.601 Conv=NO(0 cycles 1 points) Iter=5 Diff=0.00035E=-2442.5051 Grad=68.601 Conv=NO(0 cycles 1 points) Iter=6 Diff=0.00001E=-2417.0471 Grad=118.207 Conv=NO(0 cycles 2 points) Iter=1 Diff=15.43150E=-2417.0471 Grad=118.207 Conv=NO(0 cycles 2 points) Iter=2 Diff=1.15472E=-2417.0471 Grad=118.207 Conv=NO(0 cycles 2 points) Iter=3 Diff=0.09506E=-2417.0471 Grad=118.207 Conv=NO(0 cycles 2 points) Iter=4 Diff=0.00984E=-2417.0471 Grad=118.207 Conv=NO(0 cycles 2 points) Iter=5 Diff=0.00013E=-2417.0471 Grad=118.207 Conv=NO(0 cycles 2 points) Iter=6 Diff=0.00000E=-2460.3787 Grad=5.568 Conv=NO(1 cycles 3 points) Iter=1 Diff=0.02313E=-2460.3787 Grad=5.568 Conv=NO(1 cycles 3 points) Iter=2 Diff=0.00204E=-2460.3787 Grad=5.568 Conv=NO(1 cycles 3 points) Iter=3 Diff=0.00022E=-2460.3787 Grad=5.568 Conv=NO(1 cycles 3 points) Iter=4 Diff=0.00003E=-2460.5615 Grad=1.946 Conv=NO(1 cycles 4 points) Iter=1 Diff=0.02319E=-2460.5615 Grad=1.946 Conv=NO(1 cycles 4 points) Iter=2 Diff=0.00205E=-2460.5615 Grad=1.946 Conv=NO(1 cycles 4 points) Iter=3 Diff=0.00022E=-2460.5615 Grad=1.946 Conv=NO(1 cycles 4 points) Iter=4 Diff=0.00003E=-2460.5381 Grad=3.329 Conv=NO(1 cycles 5 points) Iter=1 Diff=0.00873E=-2460.5381 Grad=3.329 Conv=NO(1 cycles 5 points) Iter=2 Diff=0.00077E=-2460.5381 Grad=3.329 Conv=NO(1 cycles 5 points) Iter=3 Diff=0.00008E=-2460.5771 Grad=1.571 Conv=NO(2 cycles 6 points) Iter=1 Diff=0.00115E=-2460.5771 Grad=1.571 Conv=NO(2 cycles 6 points) Iter=2 Diff=0.00011E=-2460.5771 Grad=1.571 Conv=NO(2 cycles 6 points) Iter=3 Diff=0.00001E=-2460.6118 Grad=1.417 Conv=NO(2 cycles 7 points) Iter=1 Diff=0.00115E=-2460.6118 Grad=1.417 Conv=NO(2 cycles 7 points) Iter=2 Diff=0.00011E=-2460.6118 Grad=1.417 Conv=NO(2 cycles 7 points) Iter=3 Diff=0.00001E=-2460.6284 Grad=2.156 Conv=NO(2 cycles 8 points) Iter=1 Diff=0.00457E=-2460.6284 Grad=2.156 Conv=NO(2 cycles 8 points) Iter=2 Diff=0.00045E=-2460.6284 Grad=2.156 Conv=NO(2 cycles 8 points) Iter=3 Diff=0.00006E=-2460.6064 Grad=4.403 Conv=NO(2 cycles 9 points) Iter=1 Diff=0.00291E=-2460.6064 Grad=4.403 Conv=NO(2 cycles 9 points) Iter=2 Diff=0.00029E=-2460.6064 Grad=4.403 Conv=NO(2 cycles 9 points) Iter=3 Diff=0.00004E=-2460.6299 Grad=2.570 Conv=NO(3 cycles 10 points) Iter=1 Diff=0.09839E=-2460.6299 Grad=2.570 Conv=NO(3 cycles 10 points) Iter=2 Diff=0.01048E=-2460.6299 Grad=2.570 Conv=NO(3 cycles 10 points) Iter=3 Diff=0.00144E=-2460.6299 Grad=2.570 Conv=NO(3 cycles 10 points) Iter=4 Diff=0.00027E=-2460.6299 Grad=2.570 Conv=NO(3 cycles 10 points) Iter=5 Diff=0.00000E=-2460.6309 Grad=3.298 Conv=NO(3 cycles 11 points) Iter=1 Diff=0.02451E=-2460.6309 Grad=3.298 Conv=NO(3 cycles 11 points) Iter=2 Diff=0.00261E=-2460.6309 Grad=3.298 Conv=NO(3 cycles 11 points) Iter=3 Diff=0.00036E=-2460.6309 Grad=3.298 Conv=NO(3 cycles 11 points) Iter=4 Diff=0.00007E=-2460.6919 Grad=1.070 Conv=NO(4 cycles 12 points) Iter=1 Diff=0.03516E=-2460.6919 Grad=1.070 Conv=NO(4 cycles 12 points) Iter=2 Diff=0.00334E=-2460.6919 Grad=1.070 Conv=NO(4 cycles 12 points) Iter=3 Diff=0.00037E=-2460.6919 Grad=1.070 Conv=NO(4 cycles 12 points) Iter=4 Diff=0.00006E=-2460.6108 Grad=5.084 Conv=NO(4 cycles 13 points) Iter=1 Diff=0.02117E=-2460.6108 Grad=5.084 Conv=NO(4 cycles 13 points) Iter=2 Diff=0.00202E=-2460.6108 Grad=5.084 Conv=NO(4 cycles 13 points) Iter=3 Diff=0.00023E=-2460.6108 Grad=5.084 Conv=NO(4 cycles 13 points) Iter=4 Diff=0.00003E=-2460.6992 Grad=0.778 Conv=NO(5 cycles 14 points) Iter=1 Diff=0.00057E=-2460.6992 Grad=0.778 Conv=NO(5 cycles 14 points) Iter=2 Diff=0.00005E=-2460.7065 Grad=0.630 Conv=NO(5 cycles 15 points) Iter=1 Diff=0.00057E=-2460.7065 Grad=0.630 Conv=NO(5 cycles 15 points) Iter=2 Diff=0.00005E=-2460.7122 Grad=0.527 Conv=NO(5 cycles 16 points) Iter=1 Diff=0.00227E=-2460.7122 Grad=0.527 Conv=NO(5 cycles 16 points) Iter=2 Diff=0.00022E=-2460.7122 Grad=0.527 Conv=NO(5 cycles 16 points) Iter=3 Diff=0.00002E=-2460.7180 Grad=0.554 Conv=NO(5 cycles 17 points) Iter=1 Diff=0.00905E=-2460.7180 Grad=0.554 Conv=NO(5 cycles 17 points) Iter=2 Diff=0.00087E=-2460.7180 Grad=0.554 Conv=NO(5 cycles 17 points) Iter=3 Diff=0.00010E=-2460.7085 Grad=1.199 Conv=NO(5 cycles 18 points) Iter=1 Diff=0.00630E=-2460.7085 Grad=1.199 Conv=NO(5 cycles 18 points) Iter=2 Diff=0.00060E=-2460.7085 Grad=1.199 Conv=NO(5 cycles 18 points) Iter=3 Diff=0.00007E=-2460.7183 Grad=0.629 Conv=NO(6 cycles 19 points) Iter=1 Diff=0.04949E=-2460.7183 Grad=0.629 Conv=NO(6 cycles 19 points) Iter=2 Diff=0.00471E=-2460.7183 Grad=0.629 Conv=NO(6 cycles 19 points) Iter=3 Diff=0.00051E=-2460.7183 Grad=0.629 Conv=NO(6 cycles 19 points) Iter=4 Diff=0.00007E=-2460.7004 Grad=2.050 Conv=NO(6 cycles 20 points) Iter=1 Diff=0.02139E=-2460.7004 Grad=2.050 Conv=NO(6 cycles 20 points) Iter=2 Diff=0.00204E=-2460.7004 Grad=2.050 Conv=NO(6 cycles 20 points) Iter=3 Diff=0.00022E=-2460.7004 Grad=2.050 Conv=NO(6 cycles 20 points) Iter=4 Diff=0.00003E=-2460.7251 Grad=0.574 Conv=NO(7 cycles 21 points) Iter=1 Diff=0.00370E=-2460.7251 Grad=0.574 Conv=NO(7 cycles 21 points) Iter=2 Diff=0.00036E=-2460.7251 Grad=0.574 Conv=NO(7 cycles 21 points) Iter=3 Diff=0.00004E=-2460.7219 Grad=1.632 Conv=NO(7 cycles 22 points) Iter=1 Diff=0.00128E=-2460.7219 Grad=1.632 Conv=NO(7 cycles 22 points) Iter=2 Diff=0.00013E=-2460.7219 Grad=1.632 Conv=NO(7 cycles 22 points) Iter=3 Diff=0.00001E=-2460.7280 Grad=0.581 Conv=NO(8 cycles 23 points) Iter=1 Diff=0.00124E=-2460.7280 Grad=0.581 Conv=NO(8 cycles 23 points) Iter=2 Diff=0.00013E=-2460.7280 Grad=0.581 Conv=NO(8 cycles 23 points) Iter=3 Diff=0.00002E=-2460.7332 Grad=0.535 Conv=NO(8 cycles 24 points) Iter=1 Diff=0.00124E=-2460.7332 Grad=0.535 Conv=NO(8 cycles 24 points) Iter=2 Diff=0.00013E=-2460.7332 Grad=0.535 Conv=NO(8 cycles 24 points) Iter=3 Diff=0.00002E=-2460.7356 Grad=0.803 Conv=NO(8 cycles 25 points) Iter=1 Diff=0.00495E=-2460.7356 Grad=0.803 Conv=NO(8 cycles 25 points) Iter=2 Diff=0.00054E=-2460.7356 Grad=0.803 Conv=NO(8 cycles 25 points) Iter=3 Diff=0.00007E=-2460.7336 Grad=1.609 Conv=NO(8 cycles 26 points) Iter=1 Diff=0.00245E=-2460.7336 Grad=1.609 Conv=NO(8 cycles 26 points) Iter=2 Diff=0.00027E=-2460.7336 Grad=1.609 Conv=NO(8 cycles 26 points) Iter=3 Diff=0.00003E=-2460.7361 Grad=1.024 Conv=NO(9 cycles 27 points) Iter=1 Diff=0.05360E=-2460.7361 Grad=1.024 Conv=NO(9 cycles 27 points) Iter=2 Diff=0.00626E=-2460.7361 Grad=1.024 Conv=NO(9 cycles 27 points) Iter=3 Diff=0.00083E=-2460.7361 Grad=1.024 Conv=NO(9 cycles 27 points) Iter=4 Diff=0.00014E=-2460.7361 Grad=1.024 Conv=NO(9 cycles 27 points) Iter=5 Diff=0.00000E=-2460.7668 Grad=0.532 Conv=NO(9 cycles 28 points) Iter=1 Diff=0.05343E=-2460.7668 Grad=0.532 Conv=NO(9 cycles 28 points) Iter=2 Diff=0.00625E=-2460.7668 Grad=0.532 Conv=NO(9 cycles 28 points) Iter=3 Diff=0.00082E=-2460.7668 Grad=0.532 Conv=NO(9 cycles 28 points) Iter=4 Diff=0.00014E=-2460.7668 Grad=0.532 Conv=NO(9 cycles 28 points) Iter=5 Diff=0.00000E=-2460.7737 Grad=0.479 Conv=NO(9 cycles 29 points) Iter=1 Diff=0.00251E=-2460.7737 Grad=0.479 Conv=NO(9 cycles 29 points) Iter=2 Diff=0.00029E=-2460.7737 Grad=0.479 Conv=NO(9 cycles 29 points) Iter=3 Diff=0.00004E=-2460.7742 Grad=0.425 Conv=NO(10 cycles 30 points) Iter=1 Diff=0.05101E=-2460.7742 Grad=0.425 Conv=NO(10 cycles 30 points) Iter=2 Diff=0.00571E=-2460.7742 Grad=0.425 Conv=NO(10 cycles 30 points) Iter=3 Diff=0.00076E=-2460.7742 Grad=0.425 Conv=NO(10 cycles 30 points) Iter=4 Diff=0.00014E=-2460.7742 Grad=0.425 Conv=NO(10 cycles 30 points) Iter=5 Diff=0.00000E=-2460.7158 Grad=4.334 Conv=NO(10 cycles 31 points) Iter=1 Diff=0.03545E=-2460.7158 Grad=4.334 Conv=NO(10 cycles 31 points) Iter=2 Diff=0.00397E=-2460.7158 Grad=4.334 Conv=NO(10 cycles 31 points) Iter=3 Diff=0.00053E=-2460.7158 Grad=4.334 Conv=NO(10 cycles 31 points) Iter=4 Diff=0.00009E=-2460.7769 Grad=0.637 Conv=NO(11 cycles 32 points) Iter=1 Diff=0.00714E=-2460.7769 Grad=0.637 Conv=NO(11 cycles 32 points) Iter=2 Diff=0.00090E=-2460.7769 Grad=0.637 Conv=NO(11 cycles 32 points) Iter=3 Diff=0.00013E=-2460.7769 Grad=0.637 Conv=NO(11 cycles 32 points) Iter=4 Diff=0.00002E=-2460.7827 Grad=0.183 Conv=NO(11 cycles 33 points) Iter=1 Diff=0.00715E=-2460.7827 Grad=0.183 Conv=NO(11 cycles 33 points) Iter=2 Diff=0.00090E=-2460.7827 Grad=0.183 Conv=NO(11 cycles 33 points) Iter=3 Diff=0.00013E=-2460.7827 Grad=0.183 Conv=NO(11 cycles 33 points) Iter=4 Diff=0.00002E=-2460.7798 Grad=0.544 Conv=NO(11 cycles 34 points) Iter=1 Diff=0.00498E=-2460.7798 Grad=0.544 Conv=NO(11 cycles 34 points) Iter=2 Diff=0.00063E=-2460.7798 Grad=0.544 Conv=NO(11 cycles 34 points) Iter=3 Diff=0.00009E=-2460.7827 Grad=0.181 Conv=NO(12 cycles 35 points) Iter=1 Diff=0.00407E=-2460.7827 Grad=0.181 Conv=NO(12 cycles 35 points) Iter=2 Diff=0.00049E=-2460.7827 Grad=0.181 Conv=NO(12 cycles 35 points) Iter=3 Diff=0.00007E=-2460.7695 Grad=1.735 Conv=NO(12 cycles 36 points) Iter=1 Diff=0.00322E=-2460.7695 Grad=1.735 Conv=NO(12 cycles 36 points) Iter=2 Diff=0.00039E=-2460.7695 Grad=1.735 Conv=NO(12 cycles 36 points) Iter=3 Diff=0.00005E=-2460.7830 Grad=0.106 Conv=NO(13 cycles 37 points) Iter=1 Diff=0.00001E=-2460.7832 Grad=0.065 Conv=NO(13 cycles 38 points) Iter=1 Diff=0.00002E=-2460.7832 Grad=0.123 Conv=NO(13 cycles 39 points) Iter=1 Diff=0.00000E=-2460.7832 Grad=0.079 Conv=YES(14 cycles 40 points) Iter=1 Diff=0.00000ENERGIES AND GRADIENTTotal Energy = -17273.1237706 (kcal/mol)Total Energy = -27.525925278 (a.u.)Binding Energy = -2460.7831119 (kcal/mol)Isolated Atomic Energy = -14812.3406587 (kcal/mol)Electronic Energy = -48718.2164332 (kcal/mol)Core-Core Interaction = 31445.0926626 (kcal/mol)Heat of Formation = -1531.2971119 (kcal/mol)Gradient = 0.0796648 (kcal/mol/Ang)MOLECULAR POINT GROUP C2VEIGENVALUES(eV)Symmetry: 1 A1 1 B2 2 A1 1 B1 3 A1 Eigenvalue: -44.480732 -34.051430 -28.469419 -25.927549 -23.666796Symmetry: 2 B2 1 A2 3 B2 4 A1 2 B1 Eigenvalue: -20.791264 -18.667147 -15.892666 -15.510779 -14.709555Symmetry: 3 B1 5 A1 6 A1 4 B2 2 A2 Eigenvalue: 6.539965 7.087885 7.777582 7.927900 8.362440Symmetry: 5 B2 7 A1 4 B1 8 A1 6 B2 Eigenvalue: 8.735389 9.046728 10.522228 11.414468 12.089952ATOMIC ORBITAL ELECTRON POPULATIONSAO: 1 S C 1 Px C 1 Py C 1 Pz C 2 S C 1.016461 0.970483 1.027927 0.974812 0.961528AO: 2 Px C 2 Py C 2 Pz C 3 S C 3 Px C 1.015457 1.024009 0.953947 1.016447 1.023047AO: 3 Py C 3 Pz C 4 S H 5 S H 6 S H 0.975358 0.974803 1.011406 1.003941 1.003941AO: 7 S H 8 S H 9 S H 10 S H 11 S H 1.013556 1.013556 1.011421 1.003950 1.003950NET CHARGES AND COORDINATESAtom Z Charge Coordinates(Angstrom) Mass x y z 1 6 0.010316 -0.53296 -0.86159 -0.28853 12.01100 2 6 0.045060 -0.58870 0.60332 -0.28853 12.01100 3 6 0.010345 -1.95115 1.14407 -0.28853 12.01100 4 1 -0.011406 0.51690 -1.25421 -0.28853 1.00800 5 1 -0.003941 -1.03343 -1.30667 0.60956 1.00800 6 1 -0.003941 -1.03344 -1.30667 -1.18661 1.00800 7 1 -0.013556 -0.02385 1.00268 0.60056 1.00800 8 1 -0.013556 -0.02384 1.00268 -1.17761 1.00800 9 1 -0.011421 -1.97142 2.26480 -0.28853 1.00800 10 1 -0.003950 -2.53765 0.82060 -1.18663 1.00800 11 1 -0.003950 -2.53766 0.82060 0.60956 1.00800ATOMIC GRADIENTSAtom Z Gradients(kcal/mol/Angstrom) x y z 1 6 -0.04443 -0.25853 0.00049 2 6 -0.09029 0.20504 0.00184 3 6 0.02232 -0.08329 0.00064 4 1 -0.00821 -0.13798 -0.00010 5 1 0.07989 0.01963 0.03659 6 1 0.07968 0.01988 -0.03698 7 1 0.02654 0.01540 0.04153 8 1 0.02752 0.01573 -0.04324 9 1 -0.13337 0.08419 0.00006 10 1 0.01992 0.05980 -0.06839 11 1 0.02043 0.06013 0.06757Dipole (Debyes) x y z TotalPoint-Chg. -0.032 -0.023 0.000 0.040sp Hybrid 0.016 0.011 -0.000 0.020pd Hybrid 0.000 0.000 0.000 0.000Sum -0.016 -0.012 -0.000 0.020Single 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 = 26Number of Doubly-Occupied Levels = 13Charge on the System = 0Total Orbitals (Basis Functions) = 43Primitive Gaussians = 69Starting HyperGauss calculation with 43 basis functions and 69 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%.419494 integrals have been produced.Computing the initial guess of the MO coefficients .Iteration = 1 Difference = 202.2283093065Iteration = 2 Difference = 340.4449222090Iteration = 3 Difference = 2.1965465043Iteration = 4 Difference = 0.3807682439Iteration = 5 Difference = 0.0551375412Iteration = 6 Difference = 0.0104030036Iteration = 7 Difference = 0.0001068145Iteration = 8 Difference = 0.0000022334Computing MP2 energy with 13 occupied and 30 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 40%.Transfering the 2e integrals from AO to MO: done 60%.Transfering the 2e integrals from AO to MO: done 70%.Transfering the 2e integrals from AO to MO: done 80%.Energy=-73795.661199 MP2 Correlation Energy=-179.653219 Symmetry=C2VENERGIES AND GRADIENT= SCF RESULTS =Total E