Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4756. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, 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, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\cis_butadiene_AM1 .chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-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 -2.62458 0. 0. H -3.21817 0.92404 0. H -3.2182 -0.92401 -0.00002 C -1.26938 0. 0. H -0.81279 0.99885 0.00006 C -0.53693 -1.14021 -0.00004 C -1.08824 -2.34608 -0.0001 H 0.55024 -0.98454 -0.00002 H -0.49468 -3.27013 -0.00012 H -2.17542 -2.50175 -0.00012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.0983 estimate D2E/DX2 ! ! R5 R(4,6) 1.3552 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5661 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7159 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.718 estimate D2E/DX2 ! ! A4 A(1,4,5) 114.5661 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.7159 estimate D2E/DX2 ! ! A6 A(5,4,6) 122.718 estimate D2E/DX2 ! ! A7 A(4,6,7) 122.7147 estimate D2E/DX2 ! ! A8 A(4,6,8) 114.5673 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0035 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9978 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9979 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0008 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0003 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -179.9989 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 179.9989 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -0.0003 estimate D2E/DX2 ! ! D9 D(4,6,7,9) -179.9993 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 0.0011 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.0002 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.624585 0.000000 0.000000 2 1 0 -3.218170 0.924038 0.000000 3 1 0 -3.218201 -0.924014 -0.000022 4 6 0 -1.269385 0.000000 0.000000 5 1 0 -0.812790 0.998851 0.000061 6 6 0 -0.536934 -1.140212 -0.000044 7 6 0 -1.088241 -2.346078 -0.000096 8 1 0 0.550241 -0.984542 -0.000020 9 1 0 -0.494676 -3.270128 -0.000121 10 1 0 -2.175416 -2.501748 -0.000124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098267 0.000000 3 H 1.098263 1.848052 0.000000 4 C 1.355200 2.156759 2.156777 0.000000 5 H 2.068889 2.406543 3.079515 1.098263 0.000000 6 C 2.378733 3.383807 2.689969 1.355200 2.156777 7 C 2.804359 3.902596 2.561053 2.353061 3.356251 8 H 3.323979 4.224168 3.768928 2.068903 2.406595 9 H 3.902595 5.000845 3.594696 3.360642 4.280815 10 H 2.541750 3.580970 1.891202 2.660758 3.756453 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.405897 -0.523883 -0.000036 2 1 0 2.504121 -0.514269 -0.000036 3 1 0 0.958063 -1.526693 -0.000014 4 6 0 0.663493 0.609873 -0.000036 5 1 0 1.248997 1.539048 -0.000096 6 6 0 -0.691655 0.598010 0.000008 7 6 0 -1.398463 -0.523808 0.000060 8 1 0 -1.156997 1.592816 -0.000016 9 1 0 -2.496687 -0.533445 0.000085 10 1 0 -0.933122 -1.518614 0.000089 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8230916 6.6905803 5.0022489 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.9962407509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.628130867480E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36872 -1.10866 -0.90570 -0.69664 -0.63061 Alpha occ. eigenvalues -- -0.55874 -0.50240 -0.45514 -0.44846 -0.44079 Alpha occ. eigenvalues -- -0.33548 Alpha virt. eigenvalues -- 0.01001 0.08931 0.14256 0.15329 0.16123 Alpha virt. eigenvalues -- 0.16722 0.18572 0.19003 0.20791 0.21495 Alpha virt. eigenvalues -- 0.21963 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.214498 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888873 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890198 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140705 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878163 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127194 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.206397 0.000000 0.000000 0.000000 8 H 0.000000 0.878590 0.000000 0.000000 9 H 0.000000 0.000000 0.888575 0.000000 10 H 0.000000 0.000000 0.000000 0.886807 Mulliken charges: 1 1 C -0.214498 2 H 0.111127 3 H 0.109802 4 C -0.140705 5 H 0.121837 6 C -0.127194 7 C -0.206397 8 H 0.121410 9 H 0.111425 10 H 0.113193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006431 4 C -0.018868 6 C -0.005784 7 C 0.018221 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0319 Y= -0.1039 Z= 0.0000 Tot= 0.1087 N-N= 7.099624075093D+01 E-N=-1.135007275442D+02 KE=-1.346343102282D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004482839 0.007129264 -0.000001743 2 1 0.001857920 -0.000409576 0.000001448 3 1 -0.002020983 0.002857677 -0.000000129 4 6 -0.087590313 0.091236015 0.000004825 5 1 0.010636563 0.002248712 -0.000001234 6 6 0.061499586 -0.060395836 -0.000000540 7 6 0.001229555 -0.033265073 -0.000002244 8 1 0.008772071 -0.005773939 -0.000000412 9 1 0.000275903 0.000242456 -0.000000057 10 1 0.000856860 -0.003869701 0.000000085 ------------------------------------------------------------------- Cartesian Forces: Max 0.091236015 RMS 0.028789537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.125969174 RMS 0.024645167 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02890 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.53930 0.53930 0.60481 RFO step: Lambda=-4.11565229D-02 EMin= 2.68137381D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.959 Iteration 1 RMS(Cart)= 0.20196781 RMS(Int)= 0.00746685 Iteration 2 RMS(Cart)= 0.00920686 RMS(Int)= 0.00001119 Iteration 3 RMS(Cart)= 0.00003765 RMS(Int)= 0.00000009 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07542 -0.00135 0.00000 -0.00340 -0.00340 2.07202 R2 2.07542 -0.00131 0.00000 -0.00331 -0.00331 2.07211 R3 2.56096 -0.00432 0.00000 -0.00713 -0.00713 2.55382 R4 2.07542 0.00647 0.00000 0.01632 0.01632 2.09174 R5 2.56096 0.12597 0.00000 0.20804 0.20804 2.76900 R6 2.50562 0.03257 0.00000 0.04833 0.04833 2.55395 R7 2.07542 0.00787 0.00000 0.01985 0.01985 2.09526 R8 2.07542 -0.00005 0.00000 -0.00014 -0.00014 2.07528 R9 2.07542 -0.00030 0.00000 -0.00076 -0.00076 2.07466 A1 1.99956 -0.00132 0.00000 -0.00627 -0.00627 1.99328 A2 2.14180 -0.00410 0.00000 -0.01955 -0.01955 2.12225 A3 2.14183 0.00542 0.00000 0.02582 0.02582 2.16765 A4 1.99956 -0.00530 0.00000 -0.00954 -0.00954 1.99002 A5 2.14180 0.02874 0.00000 0.10551 0.10551 2.24730 A6 2.14183 -0.02344 0.00000 -0.09597 -0.09597 2.04586 A7 2.14178 0.03037 0.00000 0.11147 0.11147 2.25325 A8 1.99958 -0.00796 0.00000 -0.02132 -0.02132 1.97825 A9 2.14183 -0.02241 0.00000 -0.09015 -0.09015 2.05168 A10 2.14180 -0.00324 0.00000 -0.01542 -0.01542 2.12637 A11 2.14183 0.00572 0.00000 0.02726 0.02726 2.16909 A12 1.99956 -0.00248 0.00000 -0.01183 -0.01183 1.98772 D1 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D2 -3.14155 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D3 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14156 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D6 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D7 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D8 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14158 0.00000 0.00000 -0.00001 0.00000 -3.14159 D10 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.125969 0.000450 NO RMS Force 0.024645 0.000300 NO Maximum Displacement 0.572052 0.001800 NO RMS Displacement 0.205617 0.001200 NO Predicted change in Energy=-2.239507D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.717170 0.155189 0.000003 2 1 0 -3.195883 1.141633 0.000017 3 1 0 -3.420623 -0.685936 -0.000017 4 6 0 -1.372449 0.020750 0.000002 5 1 0 -0.823544 0.981962 0.000055 6 6 0 -0.573283 -1.207421 -0.000044 7 6 0 -0.987471 -2.493883 -0.000101 8 1 0 0.519610 -1.020486 -0.000021 9 1 0 -0.276859 -3.331175 -0.000125 10 1 0 -2.040486 -2.804465 -0.000134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096466 0.000000 3 H 1.096511 1.841335 0.000000 4 C 1.351425 2.140394 2.166661 0.000000 5 H 2.066247 2.377706 3.086536 1.106899 0.000000 6 C 2.540268 3.520807 2.894701 1.465289 2.203640 7 C 3.163770 4.253711 3.031320 2.543931 3.479708 8 H 3.443684 4.298796 3.954410 2.159644 2.411194 9 H 4.255568 5.341040 4.108594 3.526432 4.347644 10 H 3.036026 4.111767 2.528426 2.903122 3.977182 6 7 8 9 10 6 C 0.000000 7 C 1.351493 0.000000 8 H 1.108765 2.107651 0.000000 9 H 2.144341 1.098193 2.444104 0.000000 10 H 2.168694 1.097863 3.120365 1.840599 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.578009 -0.500505 -0.000038 2 1 0 2.666040 -0.364767 -0.000052 3 1 0 1.255675 -1.548569 -0.000018 4 6 0 0.732907 0.554080 -0.000037 5 1 0 1.240123 1.537928 -0.000091 6 6 0 -0.732382 0.555456 0.000008 7 6 0 -1.585751 -0.492540 0.000066 8 1 0 -1.170803 1.573860 -0.000014 9 1 0 -2.674986 -0.352557 0.000089 10 1 0 -1.272748 -1.544839 0.000098 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7308874 5.4070283 4.3297181 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.3636358747 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\cis_butadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000001 0.000000 0.002612 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.521381035836E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020941506 -0.011819745 -0.000001128 2 1 0.000804293 0.001024103 0.000000867 3 1 0.001846299 -0.001599215 -0.000000553 4 6 -0.019013974 -0.008433902 0.000000423 5 1 0.007945081 -0.005071122 -0.000001195 6 6 -0.012403747 -0.005398288 0.000000669 7 6 0.000751904 0.025155371 0.000000492 8 1 -0.001928554 0.001150317 -0.000000031 9 1 0.000972049 0.001798141 0.000000029 10 1 0.000085143 0.003194340 0.000000425 ------------------------------------------------------------------- Cartesian Forces: Max 0.025155371 RMS 0.008048192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029251605 RMS 0.009546784 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.07D-02 DEPred=-2.24D-02 R= 4.77D-01 Trust test= 4.77D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02882 Eigenvalues --- 0.03069 0.03069 0.15355 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16168 0.22000 0.25350 Eigenvalues --- 0.33859 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33929 0.50400 0.57809 0.79535 RFO step: Lambda=-2.15276303D-03 EMin= 2.68137381D-02 Quartic linear search produced a step of -0.30466. Iteration 1 RMS(Cart)= 0.08760388 RMS(Int)= 0.00157271 Iteration 2 RMS(Cart)= 0.00183527 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07202 0.00057 0.00104 0.00025 0.00129 2.07331 R2 2.07211 0.00004 0.00101 -0.00080 0.00021 2.07231 R3 2.55382 -0.02471 0.00217 -0.03393 -0.03176 2.52206 R4 2.09174 -0.00046 -0.00497 0.00344 -0.00153 2.09020 R5 2.76900 -0.02854 -0.06338 0.02773 -0.03565 2.73335 R6 2.55395 -0.02925 -0.01473 -0.01819 -0.03291 2.52104 R7 2.09526 -0.00171 -0.00605 0.00185 -0.00420 2.09106 R8 2.07528 -0.00074 0.00004 -0.00155 -0.00151 2.07378 R9 2.07466 -0.00099 0.00023 -0.00221 -0.00198 2.07268 A1 1.99328 0.00250 0.00191 0.00978 0.01169 2.00497 A2 2.12225 0.00007 0.00595 -0.00257 0.00338 2.12563 A3 2.16765 -0.00257 -0.00787 -0.00721 -0.01507 2.15258 A4 1.99002 0.01594 0.00291 0.05659 0.05949 2.04951 A5 2.24730 -0.01220 -0.03214 -0.01605 -0.04820 2.19911 A6 2.04586 -0.00375 0.02924 -0.04053 -0.01129 2.03457 A7 2.25325 -0.01335 -0.03396 -0.01842 -0.05238 2.20087 A8 1.97825 0.00515 0.00650 0.00771 0.01421 1.99246 A9 2.05168 0.00820 0.02747 0.01071 0.03817 2.08985 A10 2.12637 -0.00053 0.00470 -0.00455 0.00015 2.12652 A11 2.16909 -0.00289 -0.00830 -0.00837 -0.01668 2.15241 A12 1.98772 0.00342 0.00360 0.01292 0.01653 2.00425 D1 0.00004 0.00000 0.00001 0.00000 0.00001 0.00004 D2 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D3 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D4 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 3.14158 0.00000 0.00000 0.00000 -0.00001 3.14158 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14158 D10 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 -0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.029252 0.000450 NO RMS Force 0.009547 0.000300 NO Maximum Displacement 0.250978 0.001800 NO RMS Displacement 0.087742 0.001200 NO Predicted change in Energy=-2.210064D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.683288 0.091549 0.000002 2 1 0 -3.215009 1.051237 0.000014 3 1 0 -3.329951 -0.794117 -0.000028 4 6 0 -1.350264 0.026330 0.000002 5 1 0 -0.793392 0.982008 0.000058 6 6 0 -0.558286 -1.184007 -0.000045 7 6 0 -1.029867 -2.431955 -0.000098 8 1 0 0.534516 -1.010161 -0.000023 9 1 0 -0.362447 -3.303062 -0.000124 10 1 0 -2.100169 -2.671653 -0.000124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097146 0.000000 3 H 1.096620 1.848930 0.000000 4 C 1.334619 2.127842 2.142964 0.000000 5 H 2.089169 2.422607 3.096571 1.106086 0.000000 6 C 2.478442 3.471958 2.798953 1.446424 2.178737 7 C 3.016931 4.111870 2.823633 2.479076 3.422143 8 H 3.401181 4.278820 3.870501 2.150978 2.394176 9 H 4.112139 5.205481 3.885986 3.472842 4.306685 10 H 2.824059 3.886229 2.244439 2.800262 3.880322 6 7 8 9 10 6 C 0.000000 7 C 1.334078 0.000000 8 H 1.106544 2.113952 0.000000 9 H 2.128085 1.097395 2.462100 0.000000 10 H 2.142543 1.096814 3.114823 1.848879 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.506372 -0.509106 -0.000037 2 1 0 2.600618 -0.429398 -0.000049 3 1 0 1.118563 -1.534864 -0.000007 4 6 0 0.722730 0.571225 -0.000038 5 1 0 1.218260 1.560101 -0.000093 6 6 0 -0.723694 0.572321 0.000010 7 6 0 -1.510557 -0.504996 0.000063 8 1 0 -1.175813 1.582285 -0.000013 9 1 0 -2.604858 -0.422651 0.000089 10 1 0 -1.125874 -1.532137 0.000088 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9807231 5.8597223 4.5804460 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9956544004 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\cis_butadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000988 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.490076645580E-01 A.U. after 11 cycles NFock= 10 Conv=0.20D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002039935 -0.001930971 -0.000001798 2 1 -0.000381027 0.000429330 0.000001137 3 1 -0.000338278 -0.000709836 -0.000000162 4 6 -0.003271991 0.003751597 0.000001245 5 1 0.003967490 -0.002415540 -0.000001095 6 6 0.003367781 0.001933548 0.000001390 7 6 -0.000569272 -0.000660780 -0.000000508 8 1 -0.000356336 -0.000356646 -0.000000272 9 1 0.000269926 -0.000243232 -0.000000107 10 1 -0.000648358 0.000202530 0.000000169 ------------------------------------------------------------------- Cartesian Forces: Max 0.003967490 RMS 0.001547933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005392966 RMS 0.001385159 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.13D-03 DEPred=-2.21D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 5.0454D-01 3.6385D-01 Trust test= 1.42D+00 RLast= 1.21D-01 DXMaxT set to 3.64D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02885 Eigenvalues --- 0.03069 0.03069 0.14036 0.15941 0.16000 Eigenvalues --- 0.16000 0.16000 0.16077 0.20791 0.22006 Eigenvalues --- 0.33858 0.33867 0.33875 0.33875 0.33875 Eigenvalues --- 0.33920 0.51554 0.57434 0.79729 RFO step: Lambda=-3.42989901D-04 EMin= 2.68137381D-02 Quartic linear search produced a step of 0.07322. Iteration 1 RMS(Cart)= 0.01559687 RMS(Int)= 0.00014318 Iteration 2 RMS(Cart)= 0.00014947 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07331 0.00056 0.00009 0.00174 0.00183 2.07514 R2 2.07231 0.00077 0.00002 0.00248 0.00250 2.07481 R3 2.52206 0.00265 -0.00233 0.00669 0.00437 2.52643 R4 2.09020 -0.00009 -0.00011 -0.00009 -0.00021 2.09000 R5 2.73335 0.00040 -0.00261 0.00520 0.00259 2.73593 R6 2.52104 0.00099 -0.00241 0.00392 0.00151 2.52255 R7 2.09106 -0.00041 -0.00031 -0.00098 -0.00128 2.08978 R8 2.07378 0.00036 -0.00011 0.00123 0.00112 2.07490 R9 2.07268 0.00059 -0.00015 0.00201 0.00186 2.07454 A1 2.00497 0.00001 0.00086 -0.00054 0.00032 2.00529 A2 2.12563 0.00027 0.00025 0.00188 0.00213 2.12776 A3 2.15258 -0.00029 -0.00110 -0.00134 -0.00244 2.15014 A4 2.04951 0.00539 0.00436 0.03238 0.03674 2.08625 A5 2.19911 -0.00108 -0.00353 -0.00293 -0.00646 2.19265 A6 2.03457 -0.00431 -0.00083 -0.02945 -0.03027 2.00429 A7 2.20087 -0.00166 -0.00384 -0.00561 -0.00945 2.19142 A8 1.99246 0.00114 0.00104 0.00531 0.00635 1.99881 A9 2.08985 0.00052 0.00280 0.00030 0.00310 2.09295 A10 2.12652 0.00014 0.00001 0.00113 0.00114 2.12766 A11 2.15241 -0.00042 -0.00122 -0.00219 -0.00341 2.14900 A12 2.00425 0.00028 0.00121 0.00106 0.00227 2.00653 D1 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D2 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D3 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14158 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.005393 0.000450 NO RMS Force 0.001385 0.000300 NO Maximum Displacement 0.048336 0.001800 NO RMS Displacement 0.015600 0.001200 NO Predicted change in Energy=-1.978316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.686400 0.084365 -0.000007 2 1 0 -3.229658 1.038686 0.000030 3 1 0 -3.323266 -0.809995 -0.000040 4 6 0 -1.350510 0.031631 0.000003 5 1 0 -0.767814 0.971659 0.000050 6 6 0 -0.554187 -1.177489 -0.000039 7 6 0 -1.034128 -2.423100 -0.000096 8 1 0 0.538525 -1.007444 -0.000022 9 1 0 -0.373005 -3.299741 -0.000126 10 1 0 -2.107712 -2.652404 -0.000118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098116 0.000000 3 H 1.097942 1.851049 0.000000 4 C 1.336930 2.131984 2.144784 0.000000 5 H 2.113827 2.462757 3.115225 1.105978 0.000000 6 C 2.477622 3.474130 2.793358 1.447793 2.159740 7 C 3.002896 4.099307 2.800404 2.475037 3.405190 8 H 3.404731 4.287873 3.866836 2.155953 2.371365 9 H 4.099264 5.194460 3.860424 3.471823 4.289607 10 H 2.797282 3.857838 2.207271 2.788800 3.863827 6 7 8 9 10 6 C 0.000000 7 C 1.334875 0.000000 8 H 1.105864 2.115968 0.000000 9 H 2.129971 1.097990 2.466883 0.000000 10 H 2.142152 1.097799 3.115841 1.851554 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.502029 -0.510024 -0.000028 2 1 0 2.597798 -0.438271 -0.000065 3 1 0 1.105915 -1.534022 0.000005 4 6 0 0.722667 0.576244 -0.000038 5 1 0 1.186725 1.580155 -0.000085 6 6 0 -0.725125 0.575514 0.000003 7 6 0 -1.500867 -0.510817 0.000061 8 1 0 -1.184640 1.581388 -0.000014 9 1 0 -2.596661 -0.441409 0.000091 10 1 0 -1.101356 -1.533340 0.000083 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7389003 5.9062699 4.5970636 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0109237259 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\cis_butadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.000001 -0.001518 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.488080690124E-01 A.U. after 10 cycles NFock= 9 Conv=0.22D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001862634 -0.000095760 0.000001032 2 1 0.000267498 -0.000240329 -0.000000285 3 1 0.000280739 0.000180753 -0.000000494 4 6 -0.003360141 0.001918137 0.000000125 5 1 0.000128963 -0.000679064 -0.000000284 6 6 0.001067582 -0.000286341 -0.000000138 7 6 0.000123421 -0.000695420 -0.000000153 8 1 -0.000362975 -0.000200371 0.000000075 9 1 -0.000133878 0.000125141 0.000000044 10 1 0.000126157 -0.000026748 0.000000077 ------------------------------------------------------------------- Cartesian Forces: Max 0.003360141 RMS 0.000838841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002415121 RMS 0.000538717 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.00D-04 DEPred=-1.98D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 6.1191D-01 1.5059D-01 Trust test= 1.01D+00 RLast= 5.02D-02 DXMaxT set to 3.64D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02884 Eigenvalues --- 0.03069 0.03069 0.12190 0.15917 0.16000 Eigenvalues --- 0.16000 0.16046 0.16129 0.21989 0.22234 Eigenvalues --- 0.33842 0.33875 0.33875 0.33876 0.33905 Eigenvalues --- 0.34267 0.53488 0.59965 0.79364 RFO step: Lambda=-2.29868955D-05 EMin= 2.68137362D-02 Quartic linear search produced a step of 0.04614. Iteration 1 RMS(Cart)= 0.00194687 RMS(Int)= 0.00000498 Iteration 2 RMS(Cart)= 0.00000507 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07514 -0.00034 0.00008 -0.00100 -0.00091 2.07422 R2 2.07481 -0.00031 0.00012 -0.00087 -0.00076 2.07405 R3 2.52643 -0.00242 0.00020 -0.00441 -0.00421 2.52222 R4 2.09000 -0.00051 -0.00001 -0.00162 -0.00163 2.08836 R5 2.73593 0.00136 0.00012 0.00303 0.00315 2.73908 R6 2.52255 0.00052 0.00007 0.00117 0.00124 2.52379 R7 2.08978 -0.00039 -0.00006 -0.00128 -0.00134 2.08844 R8 2.07490 -0.00018 0.00005 -0.00051 -0.00046 2.07444 R9 2.07454 -0.00012 0.00009 -0.00029 -0.00020 2.07434 A1 2.00529 0.00016 0.00001 0.00109 0.00110 2.00639 A2 2.12776 -0.00007 0.00010 -0.00023 -0.00013 2.12763 A3 2.15014 -0.00009 -0.00011 -0.00086 -0.00097 2.14917 A4 2.08625 0.00038 0.00170 0.00362 0.00531 2.09156 A5 2.19265 0.00021 -0.00030 0.00045 0.00015 2.19280 A6 2.00429 -0.00059 -0.00140 -0.00407 -0.00546 1.99883 A7 2.19142 0.00047 -0.00044 0.00159 0.00116 2.19258 A8 1.99881 -0.00009 0.00029 -0.00001 0.00028 1.99910 A9 2.09295 -0.00038 0.00014 -0.00158 -0.00144 2.09151 A10 2.12766 0.00001 0.00005 0.00023 0.00029 2.12795 A11 2.14900 0.00005 -0.00016 0.00005 -0.00011 2.14889 A12 2.00653 -0.00006 0.00010 -0.00028 -0.00018 2.00635 D1 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002415 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.004599 0.001800 NO RMS Displacement 0.001947 0.001200 NO Predicted change in Energy=-1.187467D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.686615 0.085630 -0.000002 2 1 0 -3.229661 1.039516 0.000029 3 1 0 -3.322237 -0.809123 -0.000049 4 6 0 -1.352944 0.033198 0.000007 5 1 0 -0.765872 0.969481 0.000050 6 6 0 -0.555327 -1.177064 -0.000039 7 6 0 -1.033675 -2.423990 -0.000096 8 1 0 0.536680 -1.007097 -0.000025 9 1 0 -0.371664 -3.299654 -0.000128 10 1 0 -2.106841 -2.654731 -0.000112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097633 0.000000 3 H 1.097542 1.850956 0.000000 4 C 1.334702 2.129494 2.141873 0.000000 5 H 2.114343 2.464784 3.114231 1.105115 0.000000 6 C 2.477254 3.473513 2.791267 1.449458 2.156846 7 C 3.005063 4.101004 2.800949 2.477843 3.404022 8 H 3.403481 4.286485 3.863992 2.157056 2.367172 9 H 4.101115 5.195820 3.861169 3.474308 4.287297 10 H 2.801021 3.861112 2.209855 2.791653 3.864338 6 7 8 9 10 6 C 0.000000 7 C 1.335530 0.000000 8 H 1.105155 2.115089 0.000000 9 H 2.130521 1.097745 2.465950 0.000000 10 H 2.142591 1.097692 3.114948 1.851152 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.502291 -0.510076 -0.000032 2 1 0 2.597619 -0.438981 -0.000063 3 1 0 1.104609 -1.533036 0.000016 4 6 0 0.724992 0.574928 -0.000041 5 1 0 1.184061 1.580181 -0.000083 6 6 0 -0.724466 0.575437 0.000005 7 6 0 -1.502772 -0.509865 0.000062 8 1 0 -1.183111 1.580928 -0.000009 9 1 0 -2.598201 -0.438584 0.000094 10 1 0 -1.105246 -1.533047 0.000078 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7707777 5.8986944 4.5940343 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0108207793 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\cis_butadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000321 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.487977850063E-01 A.U. after 9 cycles NFock= 8 Conv=0.34D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000469888 0.000063709 -0.000000792 2 1 -0.000064879 0.000058439 0.000000326 3 1 -0.000073933 -0.000044738 0.000000309 4 6 0.000482546 -0.000096302 -0.000000114 5 1 0.000063448 0.000084073 0.000000143 6 6 -0.000223311 -0.000656512 0.000000054 7 6 0.000207275 0.000544353 0.000000146 8 1 0.000029607 -0.000007783 0.000000007 9 1 -0.000007249 0.000056208 -0.000000050 10 1 0.000056383 -0.000001447 -0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656512 RMS 0.000209814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000651206 RMS 0.000162578 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.03D-05 DEPred=-1.19D-05 R= 8.66D-01 TightC=F SS= 1.41D+00 RLast= 9.96D-03 DXNew= 6.1191D-01 2.9872D-02 Trust test= 8.66D-01 RLast= 9.96D-03 DXMaxT set to 3.64D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02884 Eigenvalues --- 0.03069 0.03069 0.11613 0.15799 0.16000 Eigenvalues --- 0.16008 0.16082 0.16137 0.21644 0.22050 Eigenvalues --- 0.33780 0.33875 0.33875 0.33876 0.34001 Eigenvalues --- 0.34560 0.52186 0.73392 0.82209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.07007984D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88120 0.11880 Iteration 1 RMS(Cart)= 0.00084278 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07422 0.00008 0.00011 0.00006 0.00017 2.07439 R2 2.07405 0.00008 0.00009 0.00007 0.00016 2.07421 R3 2.52222 0.00061 0.00050 0.00030 0.00080 2.52302 R4 2.08836 0.00010 0.00019 0.00000 0.00020 2.08856 R5 2.73908 0.00009 -0.00037 0.00052 0.00015 2.73922 R6 2.52379 -0.00065 -0.00015 -0.00079 -0.00093 2.52285 R7 2.08844 0.00003 0.00016 -0.00014 0.00002 2.08846 R8 2.07444 -0.00005 0.00005 -0.00021 -0.00016 2.07428 R9 2.07434 -0.00005 0.00002 -0.00019 -0.00016 2.07417 A1 2.00639 -0.00004 -0.00013 -0.00006 -0.00020 2.00619 A2 2.12763 0.00001 0.00002 0.00004 0.00005 2.12768 A3 2.14917 0.00003 0.00012 0.00003 0.00014 2.14931 A4 2.09156 -0.00004 -0.00063 0.00046 -0.00017 2.09139 A5 2.19280 0.00011 -0.00002 0.00049 0.00047 2.19327 A6 1.99883 -0.00006 0.00065 -0.00095 -0.00030 1.99853 A7 2.19258 0.00009 -0.00014 0.00061 0.00047 2.19305 A8 1.99910 -0.00003 -0.00003 -0.00010 -0.00013 1.99897 A9 2.09151 -0.00006 0.00017 -0.00052 -0.00034 2.09117 A10 2.12795 -0.00005 -0.00003 -0.00023 -0.00026 2.12769 A11 2.14889 0.00004 0.00001 0.00022 0.00024 2.14913 A12 2.00635 0.00001 0.00002 0.00001 0.00003 2.00637 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.002287 0.001800 NO RMS Displacement 0.000843 0.001200 YES Predicted change in Energy=-6.772851D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.687142 0.086112 -0.000006 2 1 0 -3.229741 1.040354 0.000033 3 1 0 -3.323448 -0.808259 -0.000046 4 6 0 -1.353076 0.032904 0.000004 5 1 0 -0.765574 0.969041 0.000049 6 6 0 -0.555533 -1.177500 -0.000039 7 6 0 -1.033234 -2.424145 -0.000096 8 1 0 0.536476 -1.007495 -0.000023 9 1 0 -0.370712 -3.299319 -0.000126 10 1 0 -2.106174 -2.655526 -0.000115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097721 0.000000 3 H 1.097627 1.850986 0.000000 4 C 1.335127 2.129982 2.142410 0.000000 5 H 2.114707 2.465198 3.114725 1.105220 0.000000 6 C 2.477997 3.474228 2.792434 1.449535 2.156793 7 C 3.006128 4.102121 2.802886 2.477779 3.403726 8 H 3.404070 4.286966 3.865063 2.157044 2.366861 9 H 4.102072 5.196807 3.863163 3.474011 4.286585 10 H 2.802518 3.862892 2.212273 2.791920 3.864543 6 7 8 9 10 6 C 0.000000 7 C 1.335036 0.000000 8 H 1.105164 2.114447 0.000000 9 H 2.129853 1.097663 2.464842 0.000000 10 H 2.142206 1.097605 3.114419 1.851026 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.503142 -0.509739 -0.000029 2 1 0 2.598501 -0.437771 -0.000068 3 1 0 1.106438 -1.533170 0.000011 4 6 0 0.724677 0.574953 -0.000039 5 1 0 1.183109 1.580612 -0.000084 6 6 0 -0.724859 0.574920 0.000004 7 6 0 -1.502986 -0.509903 0.000061 8 1 0 -1.183752 1.580307 -0.000012 9 1 0 -2.598306 -0.438228 0.000091 10 1 0 -1.105835 -1.533137 0.000080 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7807977 5.8952855 4.5924559 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0076503139 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\cis_butadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000132 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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. SCF Done: E(RAM1) = 0.487972090184E-01 A.U. after 8 cycles NFock= 7 Conv=0.38D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094536 -0.000014452 0.000000438 2 1 0.000004265 0.000003774 -0.000000179 3 1 0.000007400 -0.000005839 -0.000000166 4 6 -0.000044081 -0.000034869 0.000000041 5 1 -0.000000400 0.000031283 -0.000000061 6 6 -0.000077488 0.000047825 -0.000000080 7 6 -0.000037701 -0.000010169 -0.000000023 8 1 0.000055273 0.000038307 0.000000009 9 1 0.000018272 -0.000038427 0.000000015 10 1 -0.000020076 -0.000017434 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094536 RMS 0.000031760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106775 RMS 0.000030936 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.76D-07 DEPred=-6.77D-07 R= 8.50D-01 Trust test= 8.50D-01 RLast= 1.60D-03 DXMaxT set to 3.64D-01 ITU= 0 1 1 1 0 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.02884 Eigenvalues --- 0.03069 0.03069 0.12103 0.15753 0.15906 Eigenvalues --- 0.16022 0.16116 0.16270 0.21260 0.22359 Eigenvalues --- 0.33804 0.33875 0.33876 0.33892 0.34123 Eigenvalues --- 0.34486 0.52878 0.78727 0.86165 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.28218493D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82496 0.15317 0.02187 Iteration 1 RMS(Cart)= 0.00013835 RMS(Int)= 0.00000001 Iteration 2 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 2.07439 0.00000 -0.00001 0.00002 0.00001 2.07441 R2 2.07421 0.00000 -0.00001 0.00002 0.00001 2.07423 R3 2.52302 -0.00011 -0.00005 -0.00005 -0.00010 2.52293 R4 2.08856 0.00003 0.00000 0.00008 0.00008 2.08865 R5 2.73922 -0.00005 -0.00009 0.00001 -0.00008 2.73914 R6 2.52285 0.00008 0.00014 -0.00005 0.00009 2.52294 R7 2.08846 0.00006 0.00003 0.00013 0.00016 2.08862 R8 2.07428 0.00004 0.00004 0.00007 0.00010 2.07439 R9 2.07417 0.00002 0.00003 0.00002 0.00006 2.07423 A1 2.00619 0.00001 0.00001 0.00003 0.00004 2.00623 A2 2.12768 0.00000 -0.00001 0.00000 0.00000 2.12768 A3 2.14931 -0.00001 0.00000 -0.00003 -0.00003 2.14927 A4 2.09139 0.00000 -0.00009 0.00001 -0.00008 2.09131 A5 2.19327 -0.00004 -0.00009 -0.00004 -0.00012 2.19315 A6 1.99853 0.00004 0.00017 0.00003 0.00020 1.99873 A7 2.19305 0.00000 -0.00011 0.00013 0.00002 2.19308 A8 1.99897 -0.00003 0.00002 -0.00019 -0.00017 1.99879 A9 2.09117 0.00003 0.00009 0.00006 0.00015 2.09132 A10 2.12769 0.00000 0.00004 -0.00003 0.00001 2.12769 A11 2.14913 0.00001 -0.00004 0.00011 0.00007 2.14919 A12 2.00637 -0.00001 0.00000 -0.00008 -0.00008 2.00630 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00001 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000358 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-3.214585D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0977 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.1052 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4495 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.335 -DE/DX = 0.0001 ! ! R7 R(6,8) 1.1052 -DE/DX = 0.0001 ! ! R8 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9465 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9073 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.1462 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8276 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6651 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5073 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.6526 -DE/DX = 0.0 ! ! A8 A(4,6,8) 114.5323 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8151 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.9074 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.1358 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9568 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0001 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0002 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0002 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0001 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 0.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 180.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 179.9999 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -0.0001 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) -180.0 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.687142 0.086112 -0.000006 2 1 0 -3.229741 1.040354 0.000033 3 1 0 -3.323448 -0.808259 -0.000046 4 6 0 -1.353076 0.032904 0.000004 5 1 0 -0.765574 0.969041 0.000049 6 6 0 -0.555533 -1.177500 -0.000039 7 6 0 -1.033234 -2.424145 -0.000096 8 1 0 0.536476 -1.007495 -0.000023 9 1 0 -0.370712 -3.299319 -0.000126 10 1 0 -2.106174 -2.655526 -0.000115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097721 0.000000 3 H 1.097627 1.850986 0.000000 4 C 1.335127 2.129982 2.142410 0.000000 5 H 2.114707 2.465198 3.114725 1.105220 0.000000 6 C 2.477997 3.474228 2.792434 1.449535 2.156793 7 C 3.006128 4.102121 2.802886 2.477779 3.403726 8 H 3.404070 4.286966 3.865063 2.157044 2.366861 9 H 4.102072 5.196807 3.863163 3.474011 4.286585 10 H 2.802518 3.862892 2.212273 2.791920 3.864543 6 7 8 9 10 6 C 0.000000 7 C 1.335036 0.000000 8 H 1.105164 2.114447 0.000000 9 H 2.129853 1.097663 2.464842 0.000000 10 H 2.142206 1.097605 3.114419 1.851026 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 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 1.503142 -0.509739 -0.000029 2 1 0 2.598501 -0.437771 -0.000068 3 1 0 1.106438 -1.533170 0.000011 4 6 0 0.724677 0.574953 -0.000039 5 1 0 1.183109 1.580612 -0.000084 6 6 0 -0.724859 0.574920 0.000004 7 6 0 -1.502986 -0.509903 0.000061 8 1 0 -1.183752 1.580307 -0.000012 9 1 0 -2.598306 -0.438228 0.000091 10 1 0 -1.105835 -1.533137 0.000080 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7807977 5.8952855 4.5924559 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.32732 -1.12531 -0.88834 -0.70107 -0.61967 Alpha occ. eigenvalues -- -0.55138 -0.51393 -0.44833 -0.44170 -0.43756 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14489 0.14522 0.15734 Alpha virt. eigenvalues -- 0.16932 0.18712 0.18932 0.20812 0.21074 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207983 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887330 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.888016 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136316 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880348 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136325 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.207989 0.000000 0.000000 0.000000 8 H 0.000000 0.880336 0.000000 0.000000 9 H 0.000000 0.000000 0.887332 0.000000 10 H 0.000000 0.000000 0.000000 0.888026 Mulliken charges: 1 1 C -0.207983 2 H 0.112670 3 H 0.111984 4 C -0.136316 5 H 0.119652 6 C -0.136325 7 C -0.207989 8 H 0.119664 9 H 0.112668 10 H 0.111974 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016671 4 C -0.016664 6 C -0.016661 7 C 0.016654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0415 Z= 0.0000 Tot= 0.0415 N-N= 7.000765031394D+01 E-N=-1.117217663482D+02 KE=-1.339907823230D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RAM1|ZDO|C4H6|LT611|29-Nov-2013|0| |# opt am1 geom=connectivity||Title Card Required||0,1|C,-2.6871419753 ,0.086112259,-0.0000058134|H,-3.2297405935,1.0403538971,0.000032562|H, -3.3234476581,-0.8082588738,-0.0000464732|C,-1.3530758461,0.0329042584 ,0.0000037408|H,-0.7655739164,0.9690410709,0.0000489236|C,-0.555533421 7,-1.1774999347,-0.0000394166|C,-1.0332337864,-2.4241449339,-0.0000956 37|H,0.5364764358,-1.0074948952,-0.0000226846|H,-0.3707119499,-3.29931 88048,-0.0001264737|H,-2.1061737986,-2.6555262031,-0.0001149178||Versi on=EM64W-G09RevD.01|State=1-A|HF=0.0487972|RMSD=3.805e-009|RMSF=3.176e -005|Dipole=-0.0136335,-0.0089897,0.0000012|PG=C01 [X(C4H6)]||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 14:24:07 2013.