Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3004. 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 31-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhootonBut adiene_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; -------------------- jhootonButadiene_AM1 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.33665 0.10632 1.31097 C 0.65441 0.10632 0.14002 C -0.88559 0.10632 0.14002 C -1.56087 0.10632 1.315 H 0.80901 0.10632 2.24183 H 2.40663 0.10632 1.30461 H 1.18757 0.10632 -0.78768 H -1.41876 0.10632 -0.78768 H -1.0277 0.10632 2.24271 H -2.63087 0.10632 1.315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,5) 1.07 estimate D2E/DX2 ! ! R3 R(1,6) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,7) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.3552 estimate D2E/DX2 ! ! R7 R(3,8) 1.07 estimate D2E/DX2 ! ! R8 R(4,9) 1.07 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.2269 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(5,1,6) 119.8865 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2269 estimate D2E/DX2 ! ! A5 A(1,2,7) 119.8865 estimate D2E/DX2 ! ! A6 A(3,2,7) 119.8865 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8865 estimate D2E/DX2 ! ! A8 A(2,3,8) 119.8865 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.2269 estimate D2E/DX2 ! ! A10 A(3,4,9) 120.2269 estimate D2E/DX2 ! ! A11 A(3,4,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,4,10) 119.8865 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D7 D(7,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(7,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,4,9) 0.0 estimate D2E/DX2 ! ! D10 D(2,3,4,10) 180.0 estimate D2E/DX2 ! ! D11 D(8,3,4,9) 180.0 estimate D2E/DX2 ! ! D12 D(8,3,4,10) 0.0 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 1.336652 0.106323 1.310969 2 6 0 0.654408 0.106323 0.140024 3 6 0 -0.885592 0.106323 0.140024 4 6 0 -1.560866 0.106323 1.315002 5 1 0 0.809009 0.106323 2.241825 6 1 0 2.406633 0.106323 1.304611 7 1 0 1.187572 0.106323 -0.787681 8 1 0 -1.418755 0.106323 -0.787681 9 1 0 -1.027702 0.106323 2.242706 10 1 0 -2.630866 0.106323 1.315002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 2.511867 1.540000 0.000000 4 C 2.897521 2.507591 1.355200 0.000000 5 H 1.070000 2.107479 2.699859 2.544663 0.000000 6 H 1.070000 2.103938 3.492135 3.967512 1.852234 7 H 2.103938 1.070000 2.271265 3.460518 3.053066 8 H 3.463611 2.271265 1.070000 2.107479 3.760431 9 H 2.541320 2.692725 2.107479 1.070000 1.836712 10 H 3.967520 3.489068 2.103938 1.070000 3.562547 6 7 8 9 10 6 H 0.000000 7 H 2.421527 0.000000 8 H 4.360193 2.606327 0.000000 9 H 3.560152 3.753756 3.055514 0.000000 10 H 5.037510 4.359099 2.427032 1.852234 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.338757 0.779971 0.000000 2 6 0 0.000000 0.990442 0.000000 3 6 0 -0.972523 -0.203627 0.000000 4 6 0 -0.487923 -1.469221 0.000000 5 1 0 1.727303 -0.216990 0.000000 6 1 0 2.009529 1.613616 0.000000 7 1 0 -0.382616 1.989694 0.000000 8 1 0 -2.028534 -0.031172 0.000000 9 1 0 0.568088 -1.641676 0.000000 10 1 0 -1.163637 -2.298866 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1267026 6.1247706 4.6392012 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.0901296929 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Simple Huckel Guess. Initial guess 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 of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 15 Cut=1.00D-07 Err=1.07D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.632938526802E-01 A.U. after 11 cycles NFock= 10 Conv=0.54D-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 -- -1.31352 -1.12256 -0.87865 -0.71357 -0.62561 Alpha occ. eigenvalues -- -0.54541 -0.51580 -0.45731 -0.44313 -0.42842 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01876 0.07540 0.13926 0.15428 0.16393 Alpha virt. eigenvalues -- 0.17278 0.18751 0.19449 0.20389 0.20887 Alpha virt. eigenvalues -- 0.21773 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217986 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.139102 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.138646 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217758 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.884907 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885793 7 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.872967 0.000000 0.000000 0.000000 8 H 0.000000 0.872213 0.000000 0.000000 9 H 0.000000 0.000000 0.884655 0.000000 10 H 0.000000 0.000000 0.000000 0.885972 Mulliken charges: 1 1 C -0.217986 2 C -0.139102 3 C -0.138646 4 C -0.217758 5 H 0.115093 6 H 0.114207 7 H 0.127033 8 H 0.127787 9 H 0.115345 10 H 0.114028 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011313 2 C -0.012069 3 C -0.010859 4 C 0.011614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0042 Y= 0.0012 Z= 0.0000 Tot= 0.0044 N-N= 7.009012969285D+01 E-N=-1.118820600333D+02 KE=-1.339261963244D+01 Symmetry A' KE=-1.199923423526D+01 Symmetry A" KE=-1.393385397182D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.024033727 0.000000000 -0.045136233 2 6 -0.056773762 0.000000000 0.039473906 3 6 0.057752942 0.000000000 0.040276118 4 6 0.023091746 0.000000000 -0.045572219 5 1 -0.000365804 0.000000000 0.020581754 6 1 0.019255957 0.000000000 0.004586784 7 1 0.001587556 0.000000000 -0.019926121 8 1 -0.001744152 0.000000000 -0.019559866 9 1 0.000482024 0.000000000 0.020546961 10 1 -0.019252780 0.000000000 0.004728917 ------------------------------------------------------------------- Cartesian Forces: Max 0.057752942 RMS 0.024069475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060329780 RMS 0.016237172 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 --- 0.00237 0.01459 0.01463 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-2.80010762D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.964 Iteration 1 RMS(Cart)= 0.12210678 RMS(Int)= 0.00587651 Iteration 2 RMS(Cart)= 0.00814216 RMS(Int)= 0.00002579 Iteration 3 RMS(Cart)= 0.00004114 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.96D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.01984 0.00000 -0.03371 -0.03371 2.52725 R2 2.02201 0.01809 0.00000 0.04355 0.04355 2.06555 R3 2.02201 0.01923 0.00000 0.04630 0.04630 2.06830 R4 2.91018 -0.06033 0.00000 -0.18566 -0.18566 2.72452 R5 2.02201 0.01807 0.00000 0.04350 0.04350 2.06551 R6 2.56096 -0.01975 0.00000 -0.03356 -0.03356 2.52740 R7 2.02201 0.01783 0.00000 0.04292 0.04292 2.06493 R8 2.02201 0.01805 0.00000 0.04347 0.04347 2.06548 R9 2.02201 0.01925 0.00000 0.04636 0.04636 2.06836 A1 2.09836 0.01008 0.00000 0.05170 0.05170 2.15005 A2 2.09241 -0.00029 0.00000 -0.00148 -0.00148 2.09093 A3 2.09241 -0.00979 0.00000 -0.05021 -0.05021 2.04220 A4 2.09836 0.02225 0.00000 0.08649 0.08649 2.18484 A5 2.09241 -0.00248 0.00000 0.00108 0.00108 2.09350 A6 2.09241 -0.01977 0.00000 -0.08757 -0.08757 2.00484 A7 2.09241 0.02328 0.00000 0.09049 0.09049 2.18290 A8 2.09241 -0.01997 0.00000 -0.08792 -0.08792 2.00449 A9 2.09836 -0.00332 0.00000 -0.00257 -0.00257 2.09579 A10 2.09836 0.01005 0.00000 0.05153 0.05153 2.14988 A11 2.09241 -0.00024 0.00000 -0.00125 -0.00125 2.09116 A12 2.09241 -0.00981 0.00000 -0.05027 -0.05027 2.04214 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.060330 0.000450 NO RMS Force 0.016237 0.000300 NO Maximum Displacement 0.319056 0.001800 NO RMS Displacement 0.126148 0.001200 NO Predicted change in Energy=-1.524226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.378124 0.106323 1.294081 2 6 0 0.606363 0.106323 0.201872 3 6 0 -0.835389 0.106323 0.203456 4 6 0 -1.602671 0.106323 1.298916 5 1 0 0.976354 0.106323 2.310606 6 1 0 2.467687 0.106323 1.190249 7 1 0 1.064938 0.106323 -0.790298 8 1 0 -1.295667 0.106323 -0.787589 9 1 0 -1.196539 0.106323 2.313665 10 1 0 -2.692708 0.106323 1.199842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337361 0.000000 3 C 2.467611 1.441753 0.000000 4 C 2.980799 2.466442 1.337443 0.000000 5 H 1.093043 2.140947 2.778938 2.770359 0.000000 6 H 1.094499 2.107467 3.447328 4.071808 1.865281 7 H 2.107776 1.093020 2.144479 3.388355 3.102169 8 H 3.388584 2.144003 1.092715 2.108970 3.841991 9 H 2.769195 2.776711 2.140890 1.093004 2.172896 10 H 4.071922 3.446710 2.107705 1.094530 3.833512 6 7 8 9 10 6 H 0.000000 7 H 2.426988 0.000000 8 H 4.251432 2.360607 0.000000 9 H 3.832573 3.840425 3.102837 0.000000 10 H 5.160404 4.252124 2.429322 1.865240 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.334758 0.840226 0.000000 2 6 0 0.000000 0.923627 0.000000 3 6 0 -0.902580 -0.200651 0.000000 4 6 0 -0.530092 -1.485177 0.000000 5 1 0 1.874881 -0.110043 0.000000 6 1 0 1.936893 1.754207 0.000000 7 1 0 -0.485537 1.902885 0.000000 8 1 0 -1.963255 0.062013 0.000000 9 1 0 0.515109 -1.804886 0.000000 10 1 0 -1.290610 -2.272329 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6836801 5.9886697 4.6440501 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.1773378662 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhootonButadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003011 Ang= -0.35 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.35D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.494027420031E-01 A.U. after 11 cycles NFock= 10 Conv=0.18D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000592011 0.000000000 -0.006893623 2 6 0.002990852 0.000000000 0.008323558 3 6 -0.002646343 0.000000000 0.008792684 4 6 0.000386085 0.000000000 -0.007107640 5 1 0.000713380 0.000000000 0.002532894 6 1 0.003035367 0.000000000 0.003429751 7 1 0.003714454 0.000000000 -0.007508325 8 1 -0.003919230 0.000000000 -0.007555882 9 1 -0.000687855 0.000000000 0.002556757 10 1 -0.002994699 0.000000000 0.003429825 ------------------------------------------------------------------- Cartesian Forces: Max 0.008792684 RMS 0.003913006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009862164 RMS 0.003212793 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= -1.39D-02 DEPred=-1.52D-02 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.11D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15377 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16500 0.21584 0.22001 Eigenvalues --- 0.33796 0.35058 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38681 0.53930 0.54657 RFO step: Lambda=-1.23932839D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.00512. Iteration 1 RMS(Cart)= 0.02525265 RMS(Int)= 0.00009906 Iteration 2 RMS(Cart)= 0.00011351 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.66D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52725 0.00106 -0.00017 0.00064 0.00047 2.52771 R2 2.06555 0.00209 0.00022 0.00734 0.00757 2.07312 R3 2.06830 0.00270 0.00024 0.00907 0.00931 2.07761 R4 2.72452 0.00986 -0.00095 0.02735 0.02640 2.75092 R5 2.06551 0.00837 0.00022 0.02424 0.02446 2.08997 R6 2.52740 0.00097 -0.00017 0.00048 0.00031 2.52771 R7 2.06493 0.00850 0.00022 0.02456 0.02478 2.08972 R8 2.06548 0.00212 0.00022 0.00741 0.00763 2.07311 R9 2.06836 0.00267 0.00024 0.00901 0.00925 2.07761 A1 2.15005 -0.00036 0.00026 -0.00025 0.00002 2.15007 A2 2.09093 0.00401 -0.00001 0.02492 0.02491 2.11584 A3 2.04220 -0.00365 -0.00026 -0.02467 -0.02493 2.01727 A4 2.18484 0.00219 0.00044 0.01328 0.01373 2.19857 A5 2.09350 -0.00132 0.00001 -0.00637 -0.00637 2.08713 A6 2.00484 -0.00086 -0.00045 -0.00691 -0.00736 1.99748 A7 2.18290 0.00248 0.00046 0.01477 0.01524 2.19814 A8 2.00449 -0.00086 -0.00045 -0.00663 -0.00708 1.99742 A9 2.09579 -0.00162 -0.00001 -0.00815 -0.00816 2.08763 A10 2.14988 -0.00035 0.00026 -0.00024 0.00003 2.14991 A11 2.09116 0.00399 -0.00001 0.02482 0.02481 2.11598 A12 2.04214 -0.00364 -0.00026 -0.02458 -0.02484 2.01730 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.009862 0.000450 NO RMS Force 0.003213 0.000300 NO Maximum Displacement 0.068922 0.001800 NO RMS Displacement 0.025206 0.001200 NO Predicted change in Energy=-6.238345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.401026 0.106323 1.288511 2 6 0 0.613724 0.106323 0.207146 3 6 0 -0.841996 0.106323 0.209385 4 6 0 -1.625500 0.106323 1.293504 5 1 0 1.012297 0.106323 2.314378 6 1 0 2.496551 0.106323 1.195975 7 1 0 1.069886 0.106323 -0.800362 8 1 0 -1.301131 0.106323 -0.796624 9 1 0 -1.233011 0.106323 2.317931 10 1 0 -2.721353 0.106323 1.204957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337608 0.000000 3 C 2.489109 1.455722 0.000000 4 C 3.026530 2.488835 1.337607 0.000000 5 H 1.097047 2.144594 2.805244 2.828455 0.000000 6 H 1.099426 2.126692 3.481272 4.123205 1.858449 7 H 2.114957 1.105964 2.162148 3.413119 3.115272 8 H 3.413128 2.161996 1.105830 2.115148 3.876891 9 H 2.828048 2.804611 2.144495 1.097041 2.245311 10 H 4.123225 3.481144 2.126769 1.099424 3.894991 6 7 8 9 10 6 H 0.000000 7 H 2.453718 0.000000 8 H 4.288688 2.371021 0.000000 9 H 3.894665 3.876479 3.115300 0.000000 10 H 5.217912 4.288916 2.454252 1.858460 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.336594 0.873939 0.000000 2 6 0 0.000000 0.926012 0.000000 3 6 0 -0.900230 -0.217978 0.000000 4 6 0 -0.534770 -1.504691 0.000000 5 1 0 1.900939 -0.066819 0.000000 6 1 0 1.942766 1.791159 0.000000 7 1 0 -0.508153 1.908324 0.000000 8 1 0 -1.974339 0.044983 0.000000 9 1 0 0.512501 -1.831376 0.000000 10 1 0 -1.283279 -2.309967 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8503099 5.8245396 4.5527326 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 69.9008784851 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhootonButadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000000 0.000000 -0.004656 Ang= -0.53 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.48D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.489064574421E-01 A.U. after 10 cycles NFock= 9 Conv=0.24D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002259421 0.000000000 -0.004227328 2 6 -0.003842079 0.000000000 0.002653774 3 6 0.003945923 0.000000000 0.002747167 4 6 0.002209178 0.000000000 -0.004250865 5 1 0.000275426 0.000000000 0.000008462 6 1 -0.001065979 0.000000000 0.001100179 7 1 -0.000628496 0.000000000 0.000455928 8 1 0.000572797 0.000000000 0.000401415 9 1 -0.000280210 0.000000000 0.000020037 10 1 0.001072861 0.000000000 0.001091231 ------------------------------------------------------------------- Cartesian Forces: Max 0.004250865 RMS 0.001796129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007520527 RMS 0.001843845 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= -4.96D-04 DEPred=-6.24D-04 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 7.28D-02 DXNew= 8.4853D-01 2.1848D-01 Trust test= 7.96D-01 RLast= 7.28D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01515 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11574 0.16000 0.16000 Eigenvalues --- 0.16000 0.16042 0.16488 0.21997 0.24305 Eigenvalues --- 0.31408 0.37078 0.37230 0.37230 0.37230 Eigenvalues --- 0.37824 0.43014 0.53930 0.65458 RFO step: Lambda=-2.14069019D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.16148. Iteration 1 RMS(Cart)= 0.01421204 RMS(Int)= 0.00007157 Iteration 2 RMS(Cart)= 0.00007031 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.25D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52771 -0.00432 -0.00008 -0.00667 -0.00675 2.52096 R2 2.07312 -0.00009 -0.00122 0.00240 0.00118 2.07430 R3 2.07761 -0.00115 -0.00150 0.00054 -0.00096 2.07665 R4 2.75092 -0.00752 -0.00426 -0.01204 -0.01631 2.73461 R5 2.08997 -0.00067 -0.00395 0.00736 0.00341 2.09338 R6 2.52771 -0.00430 -0.00005 -0.00671 -0.00676 2.52095 R7 2.08972 -0.00060 -0.00400 0.00765 0.00365 2.09337 R8 2.07311 -0.00008 -0.00123 0.00244 0.00121 2.07432 R9 2.07761 -0.00116 -0.00149 0.00051 -0.00098 2.07663 A1 2.15007 -0.00034 0.00000 -0.00230 -0.00230 2.14777 A2 2.11584 0.00121 -0.00402 0.01587 0.01185 2.12769 A3 2.01727 -0.00088 0.00403 -0.01357 -0.00955 2.00773 A4 2.19857 -0.00183 -0.00222 -0.00276 -0.00498 2.19359 A5 2.08713 0.00132 0.00103 0.00336 0.00439 2.09152 A6 1.99748 0.00051 0.00119 -0.00060 0.00059 1.99807 A7 2.19814 -0.00177 -0.00246 -0.00199 -0.00445 2.19369 A8 1.99742 0.00051 0.00114 -0.00044 0.00070 1.99812 A9 2.08763 0.00125 0.00132 0.00243 0.00375 2.09138 A10 2.14991 -0.00032 0.00000 -0.00221 -0.00221 2.14769 A11 2.11598 0.00120 -0.00401 0.01576 0.01175 2.12773 A12 2.01730 -0.00088 0.00401 -0.01355 -0.00954 2.00776 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007521 0.000450 NO RMS Force 0.001844 0.000300 NO Maximum Displacement 0.035922 0.001800 NO RMS Displacement 0.014231 0.001200 NO Predicted change in Energy=-1.271471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389536 0.106323 1.285900 2 6 0 0.609545 0.106323 0.203650 3 6 0 -0.837547 0.106323 0.206103 4 6 0 -1.613960 0.106323 1.290914 5 1 0 0.993287 0.106323 2.309555 6 1 0 2.485942 0.106323 1.211670 7 1 0 1.066889 0.106323 -0.805304 8 1 0 -1.298351 0.106323 -0.801268 9 1 0 -1.214254 0.106323 2.313236 10 1 0 -2.710596 0.106323 1.220346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334036 0.000000 3 C 2.475047 1.447093 0.000000 4 C 3.003500 2.475099 1.334029 0.000000 5 H 1.097671 2.140582 2.788631 2.799172 0.000000 6 H 1.098916 2.130017 3.472282 4.100668 1.852935 7 H 2.115948 1.107769 2.156344 3.403099 3.115728 8 H 3.403088 2.156369 1.107762 2.115853 3.863784 9 H 2.799132 2.788654 2.140541 1.097682 2.207544 10 H 4.100656 3.472319 2.130023 1.098904 3.860716 6 7 8 9 10 6 H 0.000000 7 H 2.466151 0.000000 8 H 4.286350 2.365244 0.000000 9 H 3.860686 3.863794 3.115639 0.000000 10 H 5.196545 4.286333 2.466040 1.852957 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534232 1.493118 0.000000 2 6 0 -0.899427 0.210042 0.000000 3 6 0 0.000000 -0.923585 0.000000 4 6 0 1.332504 -0.859818 0.000000 5 1 0 0.514516 1.817169 0.000000 6 1 0 -1.272465 2.307139 0.000000 7 1 0 -1.974536 -0.056967 0.000000 8 1 0 -0.504420 -1.909839 0.000000 9 1 0 1.886546 0.087781 0.000000 10 1 0 1.957294 -1.763824 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8040474 5.9058223 4.5999853 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.0246542146 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhootonButadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.784667 0.000000 0.000000 -0.619917 Ang= -76.62 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.12D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488155421667E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001670614 0.000000000 0.001046224 2 6 0.001860045 0.000000000 -0.002712372 3 6 -0.001882720 0.000000000 -0.002723358 4 6 -0.001645853 0.000000000 0.001076783 5 1 0.000224370 0.000000000 0.000088377 6 1 -0.000802476 0.000000000 0.000164614 7 1 -0.000512234 0.000000000 0.001413029 8 1 0.000523061 0.000000000 0.001398442 9 1 -0.000232154 0.000000000 0.000086986 10 1 0.000797348 0.000000000 0.000161275 ------------------------------------------------------------------- Cartesian Forces: Max 0.002723358 RMS 0.001087391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002440315 RMS 0.000740533 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= -9.09D-05 DEPred=-1.27D-04 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 3.06D-02 DXNew= 8.4853D-01 9.1806D-02 Trust test= 7.15D-01 RLast= 3.06D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01518 0.01518 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10954 0.16000 0.16000 Eigenvalues --- 0.16000 0.16109 0.16481 0.21998 0.23265 Eigenvalues --- 0.36279 0.37230 0.37230 0.37230 0.37354 Eigenvalues --- 0.39684 0.42719 0.53930 0.75806 RFO step: Lambda=-1.63320559D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.22187. Iteration 1 RMS(Cart)= 0.00211983 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.55D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52096 0.00169 0.00150 0.00043 0.00193 2.52289 R2 2.07430 0.00000 -0.00026 0.00001 -0.00025 2.07404 R3 2.07665 -0.00081 0.00021 -0.00226 -0.00204 2.07461 R4 2.73461 0.00244 0.00362 0.00039 0.00400 2.73862 R5 2.09338 -0.00150 -0.00076 -0.00311 -0.00387 2.08951 R6 2.52095 0.00171 0.00150 0.00046 0.00196 2.52291 R7 2.09337 -0.00149 -0.00081 -0.00305 -0.00386 2.08951 R8 2.07432 0.00000 -0.00027 0.00001 -0.00026 2.07406 R9 2.07663 -0.00081 0.00022 -0.00225 -0.00203 2.07460 A1 2.14777 0.00026 0.00051 0.00067 0.00118 2.14895 A2 2.12769 -0.00001 -0.00263 0.00211 -0.00052 2.12717 A3 2.00773 -0.00024 0.00212 -0.00278 -0.00066 2.00706 A4 2.19359 0.00031 0.00110 -0.00081 0.00030 2.19389 A5 2.09152 -0.00028 -0.00097 0.00046 -0.00051 2.09101 A6 1.99807 -0.00003 -0.00013 0.00035 0.00021 1.99829 A7 2.19369 0.00030 0.00099 -0.00077 0.00021 2.19390 A8 1.99812 -0.00004 -0.00016 0.00034 0.00018 1.99830 A9 2.09138 -0.00026 -0.00083 0.00043 -0.00040 2.09098 A10 2.14769 0.00027 0.00049 0.00074 0.00123 2.14892 A11 2.12773 -0.00002 -0.00261 0.00207 -0.00054 2.12719 A12 2.00776 -0.00025 0.00212 -0.00281 -0.00069 2.00707 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002440 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.006581 0.001800 NO RMS Displacement 0.002120 0.001200 NO Predicted change in Energy=-1.637785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391476 0.106323 1.285820 2 6 0 0.610586 0.106323 0.202957 3 6 0 -0.838625 0.106323 0.205386 4 6 0 -1.615895 0.106323 1.290857 5 1 0 0.996770 0.106323 2.309927 6 1 0 2.486744 0.106323 1.210792 7 1 0 1.067321 0.106323 -0.804025 8 1 0 -1.298745 0.106323 -0.800055 9 1 0 -1.217736 0.106323 2.313633 10 1 0 -2.711403 0.106323 1.219508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335059 0.000000 3 C 2.478041 1.449213 0.000000 4 C 3.007375 2.478052 1.335065 0.000000 5 H 1.097537 2.142069 2.792449 2.804375 0.000000 6 H 1.097835 2.129718 3.474035 4.103420 1.851518 7 H 2.114835 1.105721 2.156742 3.404141 3.114751 8 H 3.404139 2.156752 1.105722 2.114828 3.865408 9 H 2.804351 2.792439 2.142063 1.097543 2.214509 10 H 4.103415 3.474045 2.129729 1.097829 3.865173 6 7 8 9 10 6 H 0.000000 7 H 2.464599 0.000000 8 H 4.286424 2.366069 0.000000 9 H 3.865156 3.865394 3.114741 0.000000 10 H 5.198154 4.286425 2.464597 1.851526 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534807 1.494931 0.000000 2 6 0 -0.900348 0.210890 0.000000 3 6 0 0.000000 -0.924712 0.000000 4 6 0 1.333574 -0.861647 0.000000 5 1 0 0.513447 1.820127 0.000000 6 1 0 -1.272691 2.307807 0.000000 7 1 0 -1.973619 -0.055020 0.000000 8 1 0 -0.503655 -1.909066 0.000000 9 1 0 1.889244 0.084837 0.000000 10 1 0 1.956755 -1.765458 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7953171 5.8918802 4.5910972 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.0047990773 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhootonButadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000164 Ang= 0.02 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=7.63D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487977225924E-01 A.U. after 8 cycles NFock= 7 Conv=0.63D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000013672 0.000000000 -0.000087578 2 6 0.000282442 0.000000000 -0.000298572 3 6 -0.000293283 0.000000000 -0.000293484 4 6 -0.000000721 0.000000000 -0.000089086 5 1 0.000025070 0.000000000 0.000066468 6 1 -0.000073923 0.000000000 0.000067481 7 1 -0.000095732 0.000000000 0.000252268 8 1 0.000098457 0.000000000 0.000251638 9 1 -0.000027826 0.000000000 0.000064265 10 1 0.000071846 0.000000000 0.000066599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298572 RMS 0.000133197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269786 RMS 0.000087687 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= -1.78D-05 DEPred=-1.64D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 8.18D-03 DXNew= 8.4853D-01 2.4538D-02 Trust test= 1.09D+00 RLast= 8.18D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10711 0.15999 0.16000 Eigenvalues --- 0.16000 0.16040 0.16641 0.21997 0.23258 Eigenvalues --- 0.35288 0.36801 0.37230 0.37230 0.37230 Eigenvalues --- 0.37653 0.43491 0.53931 0.77056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.99876639D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10351 -0.10351 Iteration 1 RMS(Cart)= 0.00092509 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.57D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52289 0.00002 0.00020 -0.00019 0.00001 2.52290 R2 2.07404 0.00005 -0.00003 0.00020 0.00018 2.07422 R3 2.07461 -0.00008 -0.00021 -0.00007 -0.00028 2.07432 R4 2.73862 0.00015 0.00041 0.00008 0.00050 2.73911 R5 2.08951 -0.00027 -0.00040 -0.00045 -0.00085 2.08865 R6 2.52291 0.00001 0.00020 -0.00021 -0.00001 2.52290 R7 2.08951 -0.00027 -0.00040 -0.00045 -0.00085 2.08866 R8 2.07406 0.00005 -0.00003 0.00019 0.00017 2.07422 R9 2.07460 -0.00008 -0.00021 -0.00007 -0.00028 2.07432 A1 2.14895 0.00002 0.00012 0.00006 0.00019 2.14914 A2 2.12717 0.00005 -0.00005 0.00056 0.00050 2.12767 A3 2.00706 -0.00008 -0.00007 -0.00062 -0.00069 2.00637 A4 2.19389 -0.00013 0.00003 -0.00069 -0.00066 2.19323 A5 2.09101 0.00005 -0.00005 0.00029 0.00024 2.09125 A6 1.99829 0.00008 0.00002 0.00040 0.00042 1.99871 A7 2.19390 -0.00013 0.00002 -0.00069 -0.00067 2.19323 A8 1.99830 0.00008 0.00002 0.00040 0.00042 1.99872 A9 2.09098 0.00005 -0.00004 0.00029 0.00025 2.09123 A10 2.14892 0.00003 0.00013 0.00008 0.00021 2.14913 A11 2.12719 0.00005 -0.00006 0.00054 0.00049 2.12768 A12 2.00707 -0.00008 -0.00007 -0.00063 -0.00070 2.00638 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.002146 0.001800 NO RMS Displacement 0.000925 0.001200 YES Predicted change in Energy=-5.117845D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390891 0.106323 1.285670 2 6 0 0.610714 0.106323 0.202287 3 6 0 -0.838760 0.106323 0.204719 4 6 0 -1.615301 0.106323 1.290708 5 1 0 0.995664 0.106323 2.309677 6 1 0 2.486096 0.106323 1.211928 7 1 0 1.067686 0.106323 -0.804090 8 1 0 -1.299113 0.106323 -0.800118 9 1 0 -1.216639 0.106323 2.313383 10 1 0 -2.710746 0.106323 1.220637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335064 0.000000 3 C 2.477862 1.449476 0.000000 4 C 3.006196 2.477862 1.335061 0.000000 5 H 1.097631 2.142260 2.792124 2.802755 0.000000 6 H 1.097685 2.129891 3.474067 4.102154 1.851065 7 H 2.114606 1.105269 2.156903 3.403909 3.114600 8 H 3.403914 2.156908 1.105270 2.114599 3.864819 9 H 2.802749 2.792121 2.142254 1.097631 2.212306 10 H 4.102152 3.474065 2.129887 1.097683 3.863092 6 7 8 9 10 6 H 0.000000 7 H 2.464998 0.000000 8 H 4.286740 2.366802 0.000000 9 H 3.863088 3.864812 3.114593 0.000000 10 H 5.196849 4.286731 2.464986 1.851067 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534711 1.494418 0.000000 2 6 0 -0.900790 0.210525 0.000000 3 6 0 0.000000 -0.925062 0.000000 4 6 0 1.333512 -0.860780 0.000000 5 1 0 0.513708 1.819398 0.000000 6 1 0 -1.271745 2.307863 0.000000 7 1 0 -1.973669 -0.055085 0.000000 8 1 0 -0.502798 -1.909347 0.000000 9 1 0 1.888561 0.086171 0.000000 10 1 0 1.957875 -1.763598 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823926 5.8951755 4.5924670 Standard basis: VSTO-6G (5D, 7F) There are 18 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 18 symmetry adapted basis functions of A' symmetry. There are 4 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 70.0077706454 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= T EigKep= 1.41D+00 NBF= 18 4 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 18 4 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\DielsAlder\New folder\jhootonButadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000122 Ang= -0.01 deg. Initial guess 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') Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. 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. Fock symm off for IB=2 I1= 1 I= 19 J= 6 Cut=1.00D-07 Err=1.04D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971831853E-01 A.U. after 8 cycles NFock= 7 Conv=0.21D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000038400 0.000000000 0.000009175 2 6 0.000008416 0.000000000 -0.000021689 3 6 -0.000007784 0.000000000 -0.000026211 4 6 0.000038312 0.000000000 0.000013067 5 1 0.000008471 0.000000000 0.000006857 6 1 0.000024559 0.000000000 0.000005507 7 1 -0.000004888 0.000000000 0.000000026 8 1 0.000006167 0.000000000 0.000000261 9 1 -0.000009162 0.000000000 0.000007104 10 1 -0.000025691 0.000000000 0.000005903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038400 RMS 0.000014294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025262 RMS 0.000010744 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= -5.39D-07 DEPred=-5.12D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.19D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10309 0.15915 0.16000 Eigenvalues --- 0.16000 0.16004 0.16412 0.21989 0.22223 Eigenvalues --- 0.35722 0.37128 0.37230 0.37230 0.37231 Eigenvalues --- 0.39416 0.43939 0.53937 0.76097 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-7.60067385D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07998 -0.08734 0.00736 Iteration 1 RMS(Cart)= 0.00012784 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.92D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52290 0.00001 -0.00001 0.00005 0.00003 2.52294 R2 2.07422 0.00000 0.00002 0.00000 0.00002 2.07424 R3 2.07432 0.00002 -0.00001 0.00007 0.00006 2.07438 R4 2.73911 0.00000 0.00001 0.00000 0.00001 2.73912 R5 2.08865 0.00000 -0.00004 0.00002 -0.00002 2.08863 R6 2.52290 0.00002 -0.00001 0.00006 0.00004 2.52294 R7 2.08866 0.00000 -0.00004 0.00002 -0.00002 2.08863 R8 2.07422 0.00000 0.00002 0.00000 0.00002 2.07424 R9 2.07432 0.00003 -0.00001 0.00007 0.00006 2.07438 A1 2.14914 0.00001 0.00001 0.00007 0.00007 2.14921 A2 2.12767 0.00000 0.00004 0.00000 0.00004 2.12772 A3 2.00637 -0.00001 -0.00005 -0.00006 -0.00011 2.00626 A4 2.19323 -0.00002 -0.00006 -0.00005 -0.00011 2.19312 A5 2.09125 0.00002 0.00002 0.00006 0.00008 2.09133 A6 1.99871 0.00001 0.00003 -0.00001 0.00002 1.99873 A7 2.19323 -0.00002 -0.00005 -0.00005 -0.00011 2.19312 A8 1.99872 0.00000 0.00003 -0.00002 0.00001 1.99873 A9 2.09123 0.00002 0.00002 0.00007 0.00009 2.09133 A10 2.14913 0.00001 0.00001 0.00007 0.00008 2.14921 A11 2.12768 0.00000 0.00004 0.00000 0.00004 2.12772 A12 2.00638 -0.00001 -0.00005 -0.00007 -0.00012 2.00626 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000318 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-8.152607D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0976 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0977 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4495 -DE/DX = 0.0 ! ! R5 R(2,7) 1.1053 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3351 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1053 -DE/DX = 0.0 ! ! R8 R(4,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.1365 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.9068 -DE/DX = 0.0 ! ! A3 A(5,1,6) 114.9567 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.6627 -DE/DX = 0.0 ! ! A5 A(1,2,7) 119.8195 -DE/DX = 0.0 ! ! A6 A(3,2,7) 114.5178 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.663 -DE/DX = 0.0 ! ! A8 A(2,3,8) 114.5181 -DE/DX = 0.0 ! ! A9 A(4,3,8) 119.8189 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.1362 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.9068 -DE/DX = 0.0 ! ! A12 A(9,4,10) 114.957 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,9) 0.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) 180.0 -DE/DX = 0.0 ! ! D11 D(8,3,4,9) 180.0 -DE/DX = 0.0 ! ! D12 D(8,3,4,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.390891 0.106323 1.285670 2 6 0 0.610714 0.106323 0.202287 3 6 0 -0.838760 0.106323 0.204719 4 6 0 -1.615301 0.106323 1.290708 5 1 0 0.995664 0.106323 2.309677 6 1 0 2.486096 0.106323 1.211928 7 1 0 1.067686 0.106323 -0.804090 8 1 0 -1.299113 0.106323 -0.800118 9 1 0 -1.216639 0.106323 2.313383 10 1 0 -2.710746 0.106323 1.220637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335064 0.000000 3 C 2.477862 1.449476 0.000000 4 C 3.006196 2.477862 1.335061 0.000000 5 H 1.097631 2.142260 2.792124 2.802755 0.000000 6 H 1.097685 2.129891 3.474067 4.102154 1.851065 7 H 2.114606 1.105269 2.156903 3.403909 3.114600 8 H 3.403914 2.156908 1.105270 2.114599 3.864819 9 H 2.802749 2.792121 2.142254 1.097631 2.212306 10 H 4.102152 3.474065 2.129887 1.097683 3.863092 6 7 8 9 10 6 H 0.000000 7 H 2.464998 0.000000 8 H 4.286740 2.366802 0.000000 9 H 3.863088 3.864812 3.114593 0.000000 10 H 5.196849 4.286731 2.464986 1.851067 0.000000 Stoichiometry C4H6 Framework group CS[SG(C4H6)] Deg. of freedom 17 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534711 1.494418 0.000000 2 6 0 -0.900790 0.210525 0.000000 3 6 0 0.000000 -0.925062 0.000000 4 6 0 1.333512 -0.860780 0.000000 5 1 0 0.513708 1.819398 0.000000 6 1 0 -1.271745 2.307863 0.000000 7 1 0 -1.973669 -0.055085 0.000000 8 1 0 -0.502798 -1.909347 0.000000 9 1 0 1.888561 0.086171 0.000000 10 1 0 1.957875 -1.763598 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7823926 5.8951755 4.5924670 ********************************************************************** 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 -- -1.32734 -1.12532 -0.88834 -0.70104 -0.61968 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34382 Alpha virt. eigenvalues -- 0.01708 0.08501 0.14489 0.14521 0.15733 Alpha virt. eigenvalues -- 0.16932 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207981 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136326 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136327 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207981 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888022 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887324 7 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 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 H 0.000000 0.000000 0.000000 0.000000 7 H 0.880347 0.000000 0.000000 0.000000 8 H 0.000000 0.880348 0.000000 0.000000 9 H 0.000000 0.000000 0.888022 0.000000 10 H 0.000000 0.000000 0.000000 0.887323 Mulliken charges: 1 1 C -0.207981 2 C -0.136326 3 C -0.136327 4 C -0.207981 5 H 0.111978 6 H 0.112676 7 H 0.119653 8 H 0.119652 9 H 0.111978 10 H 0.112677 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 2 C -0.016673 3 C -0.016675 4 C 0.016674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0325 Y= 0.0257 Z= 0.0000 Tot= 0.0414 N-N= 7.000777064542D+01 E-N=-1.117220019265D+02 KE=-1.339907637523D+01 Symmetry A' KE=-1.198988107218D+01 Symmetry A" KE=-1.409195303048D+00 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RAM1|ZDO|C4H6|JRH111|31-Oct-2013|0 ||# opt am1 geom=connectivity||jhootonButadiene_AM1||0,1|C,1.390890933 2,0.10632251,1.2856703555|C,0.6107137442,0.10632251,0.2022873577|C,-0. 8387601833,0.10632251,0.2047194322|C,-1.6153011545,0.10632251,1.290708 176|H,0.9956641318,0.10632251,2.3096769796|H,2.4860962265,0.10632251,1 .2119280329|H,1.0676857102,0.10632251,-0.8040899762|H,-1.2991127245,0. 10632251,-0.800117891|H,-1.2166388033,0.10632251,2.3133827146|H,-2.710 7456803,0.10632251,1.2206366286||Version=EM64W-G09RevD.01|State=1-A'|H F=0.0487972|RMSD=2.135e-009|RMSF=1.429e-005|Dipole=0.0000282,0.,0.0162 986|PG=CS [SG(C4H6)]||@ THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 31 15:03:13 2013.