Entering Link 1 = C:\G03W\l1.exe PID= 3080. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 09-Dec-2010 ****************************************** %chk=H:\Year 3\Computational Lab\Module 3\Diels Alder\ethene opt+freq (DFT).chk ------------------------------------------- # opt freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.66296 0. 0. C 0.66296 0. 0. H -1.25654 -0.92404 0. H -1.25657 0.92402 0.00002 H 1.25654 0.92404 0.00002 H 1.25657 -0.92402 -0.00003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.716 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7179 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.716 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.7179 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.9989 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0017 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0002 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -179.9996 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662958 0.000000 -0.000001 2 6 0 0.662958 0.000000 -0.000001 3 1 0 -1.256544 -0.924037 -0.000001 4 1 0 -1.256573 0.924015 0.000020 5 1 0 1.256544 0.924037 0.000017 6 1 0 1.256573 -0.924015 -0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098266 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098266 3.119453 2.513117 0.000000 6 H 2.130353 1.098263 2.513117 3.119474 1.848052 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.662958 0.000000 0.000000 2 6 0 0.662958 0.000000 0.000000 3 1 0 -1.256544 -0.924037 0.000000 4 1 0 -1.256573 0.924015 0.000020 5 1 0 1.256544 0.924037 0.000017 6 1 0 1.256573 -0.924015 -0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8262405 29.8802187 24.8276164 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2263272269 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2021009. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -78.5870250285 A.U. after 9 cycles Convg = 0.3880D-08 -V/T = 2.0111 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18654 -10.18562 -0.75441 -0.57582 -0.46027 Alpha occ. eigenvalues -- -0.41971 -0.34892 -0.26787 Alpha virt. eigenvalues -- 0.01952 0.12176 0.13484 0.15277 0.24296 Alpha virt. eigenvalues -- 0.33615 0.48015 0.54715 0.56662 0.63686 Alpha virt. eigenvalues -- 0.65915 0.70051 0.83919 0.86473 0.92647 Alpha virt. eigenvalues -- 0.93491 1.10735 1.19666 1.46348 1.54523 Alpha virt. eigenvalues -- 1.83692 1.87698 1.97792 2.08826 2.26475 Alpha virt. eigenvalues -- 2.39044 2.70964 2.71092 4.09454 4.24094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913483 0.688614 0.375699 0.375699 -0.034781 -0.034780 2 C 0.688614 4.913483 -0.034781 -0.034780 0.375699 0.375699 3 H 0.375699 -0.034781 0.565052 -0.044472 0.004935 -0.008399 4 H 0.375699 -0.034780 -0.044472 0.565047 -0.008399 0.004935 5 H -0.034781 0.375699 0.004935 -0.008399 0.565052 -0.044472 6 H -0.034780 0.375699 -0.008399 0.004935 -0.044472 0.565047 Mulliken atomic charges: 1 1 C -0.283934 2 C -0.283934 3 H 0.141966 4 H 0.141968 5 H 0.141966 6 H 0.141968 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 82.7210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9167 YY= -12.2126 ZZ= -15.0602 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1464 YY= 0.8505 ZZ= -1.9970 XY= -0.0001 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -67.0946 YYYY= -26.5375 ZZZZ= -15.6016 XXXY= -0.0003 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0001 ZZZX= 0.0001 ZZZY= -0.0001 XXYY= -13.3565 XXZZ= -14.7375 YYZZ= -7.5814 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.322632722692D+01 E-N=-2.478023699772D+02 KE= 7.772500093543D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014812625 -0.000005738 0.000001584 2 6 0.014812625 0.000005738 -0.000000951 3 1 0.005521551 0.004580008 -0.000000984 4 1 0.005523087 -0.004577908 -0.000000068 5 1 -0.005521551 -0.004580008 -0.000000408 6 1 -0.005523087 0.004577908 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.014812625 RMS 0.005984606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006837697 RMS 0.003901005 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.60481 R2 0.00000 0.33875 R3 0.00000 0.00000 0.33875 R4 0.00000 0.00000 0.00000 0.33875 R5 0.00000 0.00000 0.00000 0.00000 0.33875 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 Eigenvalues --- 0.03069 0.03069 0.03069 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.604811000.000001000.000001000.00000 RFO step: Lambda=-7.42695425D-04. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01291650 RMS(Int)= 0.00009306 Iteration 2 RMS(Cart)= 0.00010459 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00377 0.00000 0.00622 0.00622 2.51184 R2 2.07542 -0.00684 0.00000 -0.02014 -0.02014 2.05528 R3 2.07542 -0.00684 0.00000 -0.02014 -0.02014 2.05528 R4 2.07542 -0.00684 0.00000 -0.02014 -0.02014 2.05528 R5 2.07542 -0.00684 0.00000 -0.02014 -0.02014 2.05528 A1 2.14180 -0.00150 0.00000 -0.00933 -0.00933 2.13247 A2 2.14183 -0.00150 0.00000 -0.00936 -0.00936 2.13247 A3 1.99956 0.00300 0.00000 0.01869 0.01869 2.01825 A4 2.14180 -0.00150 0.00000 -0.00933 -0.00933 2.13247 A5 2.14183 -0.00150 0.00000 -0.00936 -0.00936 2.13247 A6 1.99956 0.00300 0.00000 0.01869 0.01869 2.01825 D1 -3.14157 0.00000 0.00000 -0.00002 -0.00002 3.14159 D2 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.006838 0.000450 NO RMS Force 0.003901 0.000300 NO Maximum Displacement 0.023991 0.001800 NO RMS Displacement 0.012900 0.001200 NO Predicted change in Energy=-3.723565D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664604 -0.000006 0.000006 2 6 0 0.664604 0.000006 -0.000002 3 1 0 -1.243858 -0.920525 -0.000009 4 1 0 -1.243878 0.920500 0.000024 5 1 0 1.243858 0.920525 0.000010 6 1 0 1.243878 -0.920500 -0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329209 0.000000 3 H 1.087608 2.118869 0.000000 4 H 1.087607 2.118871 1.841025 0.000000 5 H 2.118869 1.087608 3.094867 2.487736 0.000000 6 H 2.118871 1.087607 2.487736 3.094868 1.841025 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664604 0.000000 -0.000004 2 6 0 -0.664604 0.000000 0.000003 3 1 0 1.243867 -0.920514 0.000011 4 1 0 1.243869 0.920511 -0.000022 5 1 0 -1.243867 0.920514 -0.000008 6 1 0 -1.243869 -0.920511 0.000023 --------------------------------------------------------------------- Rotational constants (GHZ): 147.9491853 30.0141371 24.9521478 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3455140435 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2021009. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -78.5874359270 A.U. after 10 cycles Convg = 0.6077D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002874464 -0.000001194 -0.000000150 2 6 0.002874464 0.000001194 -0.000000117 3 1 0.000725750 -0.000508803 0.000000088 4 1 0.000725601 0.000509544 0.000000055 5 1 -0.000725750 0.000508802 0.000000098 6 1 -0.000725601 -0.000509544 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.002874464 RMS 0.001045321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001423113 RMS 0.000655652 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.10D+00 RLast= 5.20D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59390 R2 0.01056 0.34665 R3 0.01056 0.00791 0.34666 R4 0.01056 0.00790 0.00791 0.34665 R5 0.01056 0.00791 0.00791 0.00791 0.34666 A1 0.00446 -0.00457 -0.00456 -0.00457 -0.00456 A2 0.00446 -0.00457 -0.00456 -0.00457 -0.00456 A3 -0.00892 0.00913 0.00913 0.00913 0.00913 A4 0.00446 -0.00457 -0.00456 -0.00457 -0.00456 A5 0.00446 -0.00457 -0.00456 -0.00457 -0.00456 A6 -0.00892 0.00913 0.00913 0.00913 0.00913 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15818 A2 -0.00182 0.15818 A3 0.00364 0.00364 0.15272 A4 -0.00182 -0.00182 0.00364 0.15818 A5 -0.00182 -0.00182 0.00364 -0.00182 0.15818 A6 0.00364 0.00364 -0.00728 0.00364 0.00364 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15272 D1 0.00000 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 Eigenvalues --- 0.03069 0.03069 0.03069 0.13321 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.37300 0.596221000.000001000.000001000.00000 RFO step: Lambda=-2.87301849D-05. Quartic linear search produced a step of 0.10641. Iteration 1 RMS(Cart)= 0.00419658 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51184 0.00142 0.00066 0.00217 0.00284 2.51468 R2 2.05528 0.00004 -0.00214 0.00156 -0.00059 2.05469 R3 2.05528 0.00004 -0.00214 0.00156 -0.00059 2.05469 R4 2.05528 0.00004 -0.00214 0.00156 -0.00059 2.05469 R5 2.05528 0.00004 -0.00214 0.00156 -0.00059 2.05469 A1 2.13247 -0.00061 -0.00099 -0.00351 -0.00450 2.12796 A2 2.13247 -0.00061 -0.00100 -0.00351 -0.00451 2.12796 A3 2.01825 0.00121 0.00199 0.00703 0.00901 2.02726 A4 2.13247 -0.00061 -0.00099 -0.00351 -0.00450 2.12796 A5 2.13247 -0.00061 -0.00100 -0.00351 -0.00451 2.12796 A6 2.01825 0.00121 0.00199 0.00703 0.00901 2.02726 D1 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001423 0.000450 NO RMS Force 0.000656 0.000300 NO Maximum Displacement 0.006744 0.001800 NO RMS Displacement 0.004195 0.001200 NO Predicted change in Energy=-1.858894D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665355 -0.000007 0.000004 2 6 0 0.665355 0.000007 -0.000003 3 1 0 -1.240290 -0.922864 -0.000008 4 1 0 -1.240309 0.922838 0.000025 5 1 0 1.240290 0.922864 0.000011 6 1 0 1.240309 -0.922838 -0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330710 0.000000 3 H 1.087297 2.117350 0.000000 4 H 1.087297 2.117350 1.845702 0.000000 5 H 2.117350 1.087297 3.091923 2.480599 0.000000 6 H 2.117350 1.087297 2.480599 3.091922 1.845702 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665355 0.000000 0.000003 2 6 0 -0.665355 0.000000 -0.000004 3 1 0 1.240300 0.922851 -0.000009 4 1 0 1.240299 -0.922851 0.000024 5 1 0 -1.240300 -0.922851 0.000010 6 1 0 -1.240299 0.922851 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 147.2004264 30.0351594 24.9452628 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3370781066 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2021009. SCF Done: E(RB+HF-LYP) = -78.5874574564 A.U. after 9 cycles Convg = 0.1913D-08 -V/T = 2.0105 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290347 0.000000117 0.000000081 2 6 0.000290346 -0.000000117 0.000000093 3 1 0.000062282 -0.000218144 -0.000000045 4 1 0.000062256 0.000218097 -0.000000037 5 1 -0.000062282 0.000218144 -0.000000039 6 1 -0.000062256 -0.000218097 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290347 RMS 0.000144226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000230386 RMS 0.000136477 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.16D+00 RLast= 1.59D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.59042 R2 0.00327 0.34995 R3 0.00327 0.01120 0.34995 R4 0.00327 0.01120 0.01120 0.34995 R5 0.00327 0.01120 0.01120 0.01120 0.34995 A1 0.00757 -0.00200 -0.00200 -0.00200 -0.00200 A2 0.00757 -0.00199 -0.00199 -0.00199 -0.00199 A3 -0.01514 0.00399 0.00399 0.00399 0.00399 A4 0.00757 -0.00200 -0.00200 -0.00200 -0.00200 A5 0.00757 -0.00199 -0.00199 -0.00199 -0.00199 A6 -0.01514 0.00399 0.00399 0.00399 0.00399 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.15624 A2 -0.00377 0.15623 A3 0.00753 0.00753 0.14494 A4 -0.00376 -0.00377 0.00753 0.15624 A5 -0.00377 -0.00377 0.00753 -0.00377 0.15623 A6 0.00753 0.00753 -0.01506 0.00753 0.00753 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.14494 D1 0.00000 0.03069 D2 0.00000 0.00000 0.03069 D3 0.00000 0.00000 0.00000 0.03069 D4 0.00000 0.00000 0.00000 0.00000 0.03069 Eigenvalues --- 0.03069 0.03069 0.03069 0.11264 0.16000 Eigenvalues --- 0.16000 0.16000 0.33875 0.33875 0.33875 Eigenvalues --- 0.38414 0.592021000.000001000.000001000.00000 RFO step: Lambda=-3.42642538D-07. Quartic linear search produced a step of 0.20930. Iteration 1 RMS(Cart)= 0.00100854 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51468 0.00017 0.00059 -0.00016 0.00043 2.51511 R2 2.05469 0.00015 -0.00012 0.00045 0.00033 2.05502 R3 2.05469 0.00015 -0.00012 0.00045 0.00033 2.05502 R4 2.05469 0.00015 -0.00012 0.00045 0.00033 2.05502 R5 2.05469 0.00015 -0.00012 0.00045 0.00033 2.05502 A1 2.12796 -0.00012 -0.00094 -0.00007 -0.00101 2.12695 A2 2.12796 -0.00012 -0.00094 -0.00007 -0.00101 2.12695 A3 2.02726 0.00023 0.00189 0.00014 0.00202 2.02928 A4 2.12796 -0.00012 -0.00094 -0.00007 -0.00101 2.12695 A5 2.12796 -0.00012 -0.00094 -0.00007 -0.00101 2.12695 A6 2.02726 0.00023 0.00189 0.00014 0.00202 2.02928 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.001378 0.001800 YES RMS Displacement 0.001009 0.001200 YES Predicted change in Energy=-8.331569D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3307 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0873 -DE/DX = 0.0002 ! ! R4 R(2,5) 1.0873 -DE/DX = 0.0002 ! ! R5 R(2,6) 1.0873 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 121.9233 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 121.9233 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 116.1534 -DE/DX = 0.0002 ! ! A4 A(1,2,5) 121.9233 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 121.9233 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 116.1534 -DE/DX = 0.0002 ! ! D1 D(3,1,2,5) 180.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -180.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665355 -0.000007 0.000004 2 6 0 0.665355 0.000007 -0.000003 3 1 0 -1.240290 -0.922864 -0.000008 4 1 0 -1.240309 0.922838 0.000025 5 1 0 1.240290 0.922864 0.000011 6 1 0 1.240309 -0.922838 -0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330710 0.000000 3 H 1.087297 2.117350 0.000000 4 H 1.087297 2.117350 1.845702 0.000000 5 H 2.117350 1.087297 3.091923 2.480599 0.000000 6 H 2.117350 1.087297 2.480599 3.091922 1.845702 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665355 0.000000 0.000003 2 6 0 -0.665355 0.000000 -0.000004 3 1 0 1.240300 0.922851 -0.000009 4 1 0 1.240299 -0.922851 0.000024 5 1 0 -1.240300 -0.922851 0.000010 6 1 0 -1.240299 0.922851 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 147.2004264 30.0351594 24.9452628 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18424 -10.18335 -0.75478 -0.57750 -0.46454 Alpha occ. eigenvalues -- -0.41669 -0.35310 -0.26667 Alpha virt. eigenvalues -- 0.01881 0.12256 0.14023 0.15756 0.24412 Alpha virt. eigenvalues -- 0.33263 0.48036 0.54844 0.56813 0.63728 Alpha virt. eigenvalues -- 0.65547 0.69906 0.84752 0.87228 0.93210 Alpha virt. eigenvalues -- 0.94147 1.10576 1.21452 1.46273 1.54514 Alpha virt. eigenvalues -- 1.83301 1.89013 1.98849 2.08811 2.28492 Alpha virt. eigenvalues -- 2.38639 2.70330 2.70552 4.09706 4.24638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913940 0.687343 0.377544 0.377544 -0.035440 -0.035440 2 C 0.687343 4.913940 -0.035440 -0.035440 0.377544 0.377544 3 H 0.377544 -0.035440 0.562429 -0.043701 0.005142 -0.008721 4 H 0.377544 -0.035440 -0.043701 0.562429 -0.008721 0.005142 5 H -0.035440 0.377544 0.005142 -0.008721 0.562429 -0.043701 6 H -0.035440 0.377544 -0.008721 0.005142 -0.043701 0.562429 Mulliken atomic charges: 1 1 C -0.285492 2 C -0.285492 3 H 0.142746 4 H 0.142746 5 H 0.142746 6 H 0.142746 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 82.2117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9890 YY= -12.1241 ZZ= -15.0296 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0586 YY= 0.9234 ZZ= -1.9820 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.7108 YYYY= -26.1667 ZZZZ= -15.5752 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -0.0002 ZZZY= 0.0001 XXYY= -13.2627 XXZZ= -14.5842 YYZZ= -7.5180 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333707810658D+01 E-N=-2.480604177740D+02 KE= 7.777153030215D+01 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C2H4|PCUSER|09-Dec-2010|0||# opt fre q b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,-0.6653 547521,-0.0000069668,0.0000044767|C,0.6653547522,0.0000069668,-0.00000 27104|H,-1.240289943,-0.9228635911,-0.0000080378|H,-1.2403087305,0.922 8380256,0.0000245676|H,1.2402899429,0.922863591,0.0000112577|H,1.24030 87305,-0.9228380256,-0.0000213038||Version=IA32W-G03RevE.01|State=1-A| HF=-78.5874575|RMSD=1.913e-009|RMSF=1.442e-004|Thermal=0.|Dipole=0.,0. ,0.0000008|PG=C01 [X(C2H4)]||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 22:13:07 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1,46=1/1,3; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\Year 3\Computational Lab\Module 3\Diels Alder\ethene opt+freq (DFT).chk Charge = 0 Multiplicity = 1 C,0,-0.6653547521,-0.0000069668,0.0000044767 C,0,0.6653547522,0.0000069668,-0.0000027104 H,0,-1.240289943,-0.9228635911,-0.0000080378 H,0,-1.2403087305,0.9228380256,0.0000245676 H,0,1.2402899429,0.922863591,0.0000112577 H,0,1.2403087305,-0.9228380256,-0.0000213038 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3307 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0873 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0873 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0873 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0873 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.9233 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.9233 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 116.1534 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 121.9233 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 121.9233 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 116.1534 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -179.9999 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 179.9999 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665355 -0.000007 0.000004 2 6 0 0.665355 0.000007 -0.000003 3 1 0 -1.240290 -0.922864 -0.000008 4 1 0 -1.240309 0.922838 0.000025 5 1 0 1.240290 0.922864 0.000011 6 1 0 1.240309 -0.922838 -0.000021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330710 0.000000 3 H 1.087297 2.117350 0.000000 4 H 1.087297 2.117350 1.845702 0.000000 5 H 2.117350 1.087297 3.091923 2.480599 0.000000 6 H 2.117350 1.087297 2.480599 3.091922 1.845702 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665355 0.000000 0.000003 2 6 0 -0.665355 0.000000 -0.000004 3 1 0 1.240300 0.922851 -0.000009 4 1 0 1.240299 -0.922851 0.000024 5 1 0 -1.240300 -0.922851 0.000010 6 1 0 -1.240299 0.922851 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 147.2004264 30.0351594 24.9452628 Standard basis: 6-31G(d) (6D, 7F) There are 38 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3370781066 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 38 NBsUse= 38 1.00D-06 NBFU= 38 Initial guess read from the checkpoint file: H:\Year 3\Computational Lab\Module 3\Diels Alder\ethene opt+freq (DFT).chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 2021009. SCF Done: E(RB+HF-LYP) = -78.5874574564 A.U. after 1 cycles Convg = 0.2532D-09 -V/T = 2.0105 S**2 = 0.0000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 38 NOA= 8 NOB= 8 NVA= 30 NVB= 30 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 1095245. There are 21 degrees of freedom in the 1st order CPHF. 18 vectors were produced by pass 0. AX will form 18 AO Fock derivatives at one time. 18 vectors were produced by pass 1. 18 vectors were produced by pass 2. 18 vectors were produced by pass 3. 17 vectors were produced by pass 4. 5 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.33D-15 Conv= 1.00D-12. Inverted reduced A of dimension 95 with in-core refinement. Isotropic polarizability for W= 0.000000 19.90 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18424 -10.18335 -0.75478 -0.57750 -0.46454 Alpha occ. eigenvalues -- -0.41669 -0.35310 -0.26667 Alpha virt. eigenvalues -- 0.01881 0.12256 0.14023 0.15756 0.24412 Alpha virt. eigenvalues -- 0.33263 0.48036 0.54844 0.56813 0.63728 Alpha virt. eigenvalues -- 0.65547 0.69906 0.84752 0.87228 0.93210 Alpha virt. eigenvalues -- 0.94147 1.10576 1.21452 1.46273 1.54514 Alpha virt. eigenvalues -- 1.83301 1.89013 1.98849 2.08811 2.28492 Alpha virt. eigenvalues -- 2.38639 2.70330 2.70552 4.09706 4.24638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.913940 0.687343 0.377544 0.377544 -0.035440 -0.035440 2 C 0.687343 4.913940 -0.035440 -0.035440 0.377544 0.377544 3 H 0.377544 -0.035440 0.562429 -0.043701 0.005142 -0.008721 4 H 0.377544 -0.035440 -0.043701 0.562429 -0.008721 0.005142 5 H -0.035440 0.377544 0.005142 -0.008721 0.562429 -0.043701 6 H -0.035440 0.377544 -0.008721 0.005142 -0.043701 0.562429 Mulliken atomic charges: 1 1 C -0.285492 2 C -0.285492 3 H 0.142746 4 H 0.142746 5 H 0.142746 6 H 0.142746 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.040935 2 C -0.040934 3 H 0.020467 4 H 0.020467 5 H 0.020467 6 H 0.020467 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 82.2117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9890 YY= -12.1241 ZZ= -15.0296 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0586 YY= 0.9234 ZZ= -1.9820 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -66.7108 YYYY= -26.1667 ZZZZ= -15.5752 XXXY= 0.0000 XXXZ= -0.0001 YYYX= 0.0000 YYYZ= 0.0001 ZZZX= -0.0002 ZZZY= 0.0001 XXYY= -13.2627 XXZZ= -14.5842 YYZZ= -7.5180 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333707810658D+01 E-N=-2.480604178740D+02 KE= 7.777153034149D+01 Exact polarizability: 30.790 0.000 20.393 0.000 0.000 8.509 Approx polarizability: 46.724 0.000 25.256 0.000 0.000 11.014 Full mass-weighted force constant matrix: Low frequencies --- -64.8868 -19.0756 -16.0925 0.0008 0.0010 0.0010 Low frequencies --- 833.4724 955.7556 975.6858 Diagonal vibrational polarizability: 0.1138541 0.1149852 2.3433851 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 833.4724 955.7554 975.6858 Red. masses -- 1.0428 1.5215 1.1607 Frc consts -- 0.4268 0.8189 0.6510 IR Inten -- 0.7525 0.0000 82.8954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.00 0.00 0.00 0.15 0.00 0.00 0.08 2 6 0.00 0.04 0.00 0.00 0.00 -0.15 0.00 0.00 0.08 3 1 0.44 -0.24 0.00 0.00 0.00 -0.49 0.00 0.00 -0.50 4 1 -0.44 -0.24 0.00 0.00 0.00 -0.49 0.00 0.00 -0.50 5 1 0.44 -0.24 0.00 0.00 0.00 0.49 0.00 0.00 -0.50 6 1 -0.44 -0.24 0.00 0.00 0.00 0.49 0.00 0.00 -0.50 4 5 6 A A A Frequencies -- 1069.1503 1247.0552 1396.1675 Red. masses -- 1.0078 1.5260 1.2261 Frc consts -- 0.6788 1.3983 1.4081 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.15 0.00 0.10 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.15 0.00 -0.10 0.00 0.00 3 1 0.00 0.00 0.50 0.47 -0.14 0.00 0.45 -0.20 0.00 4 1 0.00 0.00 -0.50 -0.47 -0.14 0.00 0.45 0.20 0.00 5 1 0.00 0.00 0.50 -0.47 0.14 0.00 -0.45 0.20 0.00 6 1 0.00 0.00 -0.50 0.47 0.14 0.00 -0.45 -0.20 0.00 7 8 9 A A A Frequencies -- 1494.8961 1721.1797 3154.2826 Red. masses -- 1.1118 3.1154 1.0478 Frc consts -- 1.4639 5.4377 6.1425 IR Inten -- 5.2359 0.0000 18.7821 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.31 0.00 0.00 -0.04 0.00 0.00 2 6 0.07 0.00 0.00 -0.31 0.00 0.00 -0.04 0.00 0.00 3 1 -0.41 0.28 0.00 -0.24 0.38 0.00 0.25 0.43 0.00 4 1 -0.41 -0.28 0.00 -0.24 -0.38 0.00 0.25 -0.43 0.00 5 1 -0.41 0.28 0.00 0.24 -0.38 0.00 0.25 0.43 0.00 6 1 -0.41 -0.28 0.00 0.24 0.38 0.00 0.25 -0.43 0.00 10 11 12 A A A Frequencies -- 3169.7727 3224.0194 3249.5202 Red. masses -- 1.0739 1.1149 1.1175 Frc consts -- 6.3572 6.8278 6.9526 IR Inten -- 0.0000 0.0000 33.6789 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 -0.07 0.00 0.00 0.07 0.00 2 6 -0.05 0.00 0.00 0.00 0.07 0.00 0.00 0.07 0.00 3 1 -0.26 -0.43 0.00 0.27 0.42 0.00 -0.27 -0.42 0.00 4 1 -0.26 0.43 0.00 -0.27 0.42 0.00 0.27 -0.42 0.00 5 1 0.26 0.43 0.00 -0.27 -0.42 0.00 -0.27 -0.42 0.00 6 1 0.26 -0.43 0.00 0.27 -0.42 0.00 0.27 -0.42 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 12.26043 60.08762 72.34805 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00002 Z 0.00001 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.06450 1.44146 1.19718 Rotational constants (GHZ): 147.20043 30.03516 24.94526 Zero-point vibrational energy 134525.8 (Joules/Mol) 32.15244 (Kcal/Mol) Vibrational temperatures: 1199.18 1375.12 1403.79 1538.27 1794.23 (Kelvin) 2008.77 2150.82 2476.39 4538.30 4560.59 4638.64 4675.33 Zero-point correction= 0.051238 (Hartree/Particle) Thermal correction to Energy= 0.054281 Thermal correction to Enthalpy= 0.055225 Thermal correction to Gibbs Free Energy= 0.029055 Sum of electronic and zero-point Energies= -78.536219 Sum of electronic and thermal Energies= -78.533177 Sum of electronic and thermal Enthalpies= -78.532233 Sum of electronic and thermal Free Energies= -78.558403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 34.062 8.093 55.080 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.617 Vibrational 32.284 2.131 0.536 Q Log10(Q) Ln(Q) Total Bot 0.432391D-13 -13.364124 -30.772032 Total V=0 0.159864D+11 10.203750 23.495002 Vib (Bot) 0.283629D-23 -23.547249 -54.219544 Vib (V=0) 0.104864D+01 0.020624 0.047489 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.261340D+04 3.417205 7.868406 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000290349 0.000000110 0.000000081 2 6 0.000290350 -0.000000110 0.000000093 3 1 0.000062282 -0.000218143 -0.000000045 4 1 0.000062255 0.000218100 -0.000000037 5 1 -0.000062283 0.000218142 -0.000000039 6 1 -0.000062255 -0.000218100 -0.000000051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290350 RMS 0.000144226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000230386 RMS 0.000136478 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.65120 R2 0.00711 0.36122 R3 0.00711 0.00273 0.36122 R4 0.00711 -0.00042 0.00074 0.36122 R5 0.00711 0.00074 -0.00042 0.00273 0.36122 A1 0.01075 0.00436 -0.01158 0.00439 -0.00342 A2 0.01075 -0.01158 0.00436 -0.00342 0.00439 A3 -0.02150 0.00722 0.00722 -0.00097 -0.00097 A4 0.01075 0.00439 -0.00342 0.00436 -0.01158 A5 0.01075 -0.00342 0.00439 -0.01158 0.00436 A6 -0.02150 -0.00097 -0.00097 0.00722 0.00722 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.08246 A2 -0.04509 0.08246 A3 -0.03737 -0.03737 0.07474 A4 0.01063 -0.00920 -0.00143 0.08246 A5 -0.00920 0.01063 -0.00143 -0.04509 0.08246 A6 -0.00143 -0.00143 0.00285 -0.03737 -0.03737 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.07474 D1 0.00000 0.03195 D2 0.00000 0.00831 0.02505 D3 0.00000 0.00831 -0.00843 0.02505 D4 0.00000 -0.01533 0.00831 0.00831 0.03195 Eigenvalues --- 0.03324 0.03348 0.04728 0.10705 0.10747 Eigenvalues --- 0.11326 0.14473 0.35992 0.35999 0.36421 Eigenvalues --- 0.36441 0.654411000.000001000.000001000.00000 Angle between quadratic step and forces= 27.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00100984 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51468 0.00017 0.00000 0.00044 0.00044 2.51512 R2 2.05469 0.00015 0.00000 0.00036 0.00036 2.05505 R3 2.05469 0.00015 0.00000 0.00036 0.00036 2.05505 R4 2.05469 0.00015 0.00000 0.00036 0.00036 2.05505 R5 2.05469 0.00015 0.00000 0.00036 0.00036 2.05505 A1 2.12796 -0.00012 0.00000 -0.00101 -0.00101 2.12695 A2 2.12796 -0.00012 0.00000 -0.00101 -0.00101 2.12695 A3 2.02726 0.00023 0.00000 0.00202 0.00202 2.02928 A4 2.12796 -0.00012 0.00000 -0.00101 -0.00101 2.12695 A5 2.12796 -0.00012 0.00000 -0.00101 -0.00101 2.12695 A6 2.02726 0.00023 0.00000 0.00202 0.00202 2.02928 D1 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.001401 0.001800 YES RMS Displacement 0.001010 0.001200 YES Predicted change in Energy=-8.439805D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3307 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0873 -DE/DX = 0.0002 ! ! R4 R(2,5) 1.0873 -DE/DX = 0.0002 ! ! R5 R(2,6) 1.0873 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 121.9233 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 121.9233 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 116.1534 -DE/DX = 0.0002 ! ! A4 A(1,2,5) 121.9233 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 121.9233 -DE/DX = -0.0001 ! ! A6 A(5,2,6) 116.1534 -DE/DX = 0.0002 ! ! D1 D(3,1,2,5) 180.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 179.9999 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C2H4|PCUSER|09-Dec-2010|0||#N Geom=A llCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq||Title Card Required||0,1|C,-0.6653547521,-0.0000069651,0.0000044767|C,0.665354752 2,0.0000069651,-0.0000027104|H,-1.240289943,-0.9228635911,-0.000008037 8|H,-1.2403087305,0.9228380256,0.0000245676|H,1.2402899429,0.922863591 ,0.0000112577|H,1.2403087305,-0.9228380256,-0.0000213038||Version=IA32 W-G03RevE.01|State=1-A|HF=-78.5874575|RMSD=2.532e-010|RMSF=1.442e-004| ZeroPoint=0.0512382|Thermal=0.0542807|Dipole=0.,0.,0.0000008|DipoleDer iv=0.012058,-0.0000014,-0.0000017,-0.0000014,0.1360118,0.0000072,-0.00 00024,0.0000072,-0.2708733,0.0120581,-0.0000014,-0.0000013,-0.0000014, 0.1360118,0.0000072,-0.0000006,0.0000072,-0.2708733,-0.0060275,-0.0591 357,-0.0000002,-0.0785166,-0.0680072,-0.0000032,-0.0000003,-0.0000031, 0.1354367,-0.0060305,0.0591371,0.0000019,0.078518,-0.0680045,-0.000004 ,0.0000025,-0.0000041,0.1354366,-0.0060275,-0.0591357,-0.0000004,-0.07 85166,-0.0680072,-0.0000032,-0.000001,-0.0000034,0.1354367,-0.0060305, 0.0591371,0.0000017,0.078518,-0.0680045,-0.000004,0.0000018,-0.0000037 ,0.1354366|Polar=30.7904175,0.0001079,20.3932634,-0.0001201,0.0002098, 8.5088099|PG=C01 [X(C2H4)]|NImag=0||0.88200460,0.00000266,0.64100032,- 0.00000441,0.00000944,0.10734865,-0.58998462,-0.00000497,0.00000296,0. 88200460,-0.00000497,-0.11555871,-0.00000125,0.00000266,0.64100032,0.0 0000290,-0.00000125,-0.04517670,-0.00000391,0.00000943,0.10734866,-0.1 3248117,-0.12154711,-0.00000152,-0.01352603,-0.03015828,-0.00000043,0. 13920748,-0.12520021,-0.26685636,-0.00000327,0.00167072,0.00413270,-0. 00000002,0.13684058,0.27688835,-0.00000157,-0.00000326,-0.03604813,0.0 0000012,0.00000016,0.00496216,0.00000169,0.00000358,0.02413442,-0.1324 8616,0.12154976,0.00000278,-0.01352663,0.03015794,0.00000064,0.0103569 4,-0.01390344,-0.00000030,0.13921305,0.12520287,-0.26685123,-0.0000048 9,-0.00167107,0.00413328,0.,0.01390400,-0.01709179,-0.00000043,-0.1368 4332,0.27688268,0.00000287,-0.00000491,-0.03604816,0.00000006,-0.00000 018,0.00496217,0.00000019,-0.00000026,0.00241635,-0.00000316,0.0000053 6,0.02413444,-0.01352603,-0.03015828,-0.00000044,-0.13248117,-0.121547 11,-0.00000175,-0.00501755,0.00077658,0.00000010,0.00146033,0.00018422 ,-0.00000005,0.13920748,0.00167072,0.00413270,-0.00000002,-0.12520021, -0.26685636,-0.00000355,0.00077658,0.00155795,-0.00000022,-0.00018422, 0.00136915,0.00000018,0.13684058,0.27688835,0.00000014,0.00000015,0.00 496216,-0.00000184,-0.00000361,-0.03604813,0.00000012,-0.00000020,0.01 320693,-0.00000006,0.00000018,-0.00867173,0.00000192,0.00000390,0.0241 3442,-0.01352663,0.03015794,0.00000063,-0.13248616,0.12154976,0.000002 55,0.00146033,-0.00018422,-0.00000005,-0.00501753,-0.00077671,0.000000 08,0.01035694,-0.01390344,-0.00000028,0.13921305,-0.00167107,0.0041332 8,0.,0.12520287,-0.26685123,-0.00000460,0.00018422,0.00136915,0.000000 17,-0.00077671,0.00155792,-0.00000019,0.01390400,-0.01709179,-0.000000 41,-0.13684332,0.27688268,0.00000008,-0.00000017,0.00496217,0.00000260 ,-0.00000454,-0.03604816,-0.00000006,0.00000017,-0.00867173,0.00000009 ,-0.00000021,0.01320693,0.00000021,-0.00000028,0.00241635,-0.00000292, 0.00000503,0.02413444||0.00029035,-0.00000011,-0.00000008,-0.00029035, 0.00000011,-0.00000009,-0.00006228,0.00021814,0.00000005,-0.00006226,- 0.00021810,0.00000004,0.00006228,-0.00021814,0.00000004,0.00006226,0.0 0021810,0.00000005|||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 22:13:33 2010.