Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4132. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\cis butad iene opt 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 -3.71063 -0.3937 0. H -4.30422 0.53034 0.00179 H -4.30425 -1.31771 -0.00181 C -2.35543 -0.3937 0. H -2.00667 0.51219 -0.55295 C -1.81076 -0.39621 1.44046 C -2.60077 -0.39807 2.50532 H -0.71498 -0.39632 1.51426 H -2.21233 -0.39985 3.5326 H -3.69655 -0.39797 2.43152 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) 1.1171 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 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) 108.191 estimate D2E/DX2 ! ! A5 A(1,4,6) 110.7128 estimate D2E/DX2 ! ! A6 A(5,4,6) 110.7248 estimate D2E/DX2 ! ! A7 A(4,6,7) 122.7159 estimate D2E/DX2 ! ! A8 A(4,6,8) 114.5661 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) -31.5107 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 89.9889 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 148.488 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -90.0125 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -179.9987 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 119.9945 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -60.0042 estimate D2E/DX2 ! ! D9 D(4,6,7,9) -179.9988 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 0.0016 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 -3.710630 -0.393701 0.000000 2 1 0 -4.304215 0.530335 0.001792 3 1 0 -4.304246 -1.317713 -0.001814 4 6 0 -2.355430 -0.393701 0.000000 5 1 0 -2.006674 0.512188 -0.552947 6 6 0 -1.810756 -0.396215 1.440460 7 6 0 -2.600766 -0.398073 2.505323 8 1 0 -0.714976 -0.396322 1.514264 9 1 0 -2.212326 -0.399847 3.532602 10 1 0 -3.696546 -0.397971 2.431519 --------------------------------------------------------------------- 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 2.007449 2.363633 2.988498 1.117146 0.000000 6 C 2.384209 3.024169 3.024368 1.540000 2.199375 7 C 2.740158 3.167231 3.167542 2.517311 3.245696 8 H 3.356627 4.003611 4.003788 2.232508 2.601391 9 H 3.837216 4.208071 4.208408 3.535505 4.191159 10 H 2.431564 2.671065 2.671392 2.776850 3.548393 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 -1.359578 -0.524145 -0.025159 2 1 0 -1.629602 -0.994372 0.929913 3 1 0 -1.584118 -1.131075 -0.912515 4 6 0 -0.795052 0.705451 -0.102433 5 1 0 -1.176158 1.318391 0.750256 6 6 0 0.740885 0.603470 -0.056642 7 6 0 1.379513 -0.554042 0.045215 8 1 0 1.264417 1.567146 -0.115164 9 1 0 2.474881 -0.626769 0.077890 10 1 0 0.855981 -1.517718 0.103733 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4386908 6.5799754 5.0108328 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 70.3059932681 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) = 0.144385544823 A.U. after 13 cycles NFock= 12 Conv=0.95D-08 -V/T= 1.0109 ********************************************************************** 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 -- -1.32386 -1.11545 -0.86696 -0.70718 -0.59173 Alpha occ. eigenvalues -- -0.54996 -0.53958 -0.46687 -0.43917 -0.40154 Alpha occ. eigenvalues -- -0.31699 Alpha virt. eigenvalues -- -0.01191 0.05544 0.14207 0.15277 0.15453 Alpha virt. eigenvalues -- 0.16321 0.18220 0.18855 0.19604 0.20467 Alpha virt. eigenvalues -- 0.21315 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171441 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.889087 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.885694 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.183517 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.910012 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.087366 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 4.229038 0.000000 0.000000 0.000000 8 H 0.000000 0.874085 0.000000 0.000000 9 H 0.000000 0.000000 0.882840 0.000000 10 H 0.000000 0.000000 0.000000 0.886920 Mulliken charges: 1 1 C -0.171441 2 H 0.110913 3 H 0.114306 4 C -0.183517 5 H 0.089988 6 C -0.087366 7 C -0.229038 8 H 0.125915 9 H 0.117160 10 H 0.113080 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053778 4 C -0.093528 6 C 0.038549 7 C 0.001202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1497 Y= -0.8189 Z= 0.6632 Tot= 1.0643 N-N= 7.030599326807D+01 E-N=-1.123831040973D+02 KE=-1.330152430969D+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 -0.018899971 -0.028274933 -0.010482743 2 1 -0.000905246 0.001884297 -0.029160722 3 1 -0.000918422 -0.000225764 0.017816363 4 6 -0.004345414 0.069526677 0.081271256 5 1 0.017189553 -0.007390484 -0.000526398 6 6 0.013605245 -0.037515701 -0.063925232 7 6 -0.007353070 -0.000514629 0.005387684 8 1 0.000780825 0.001154201 -0.000967752 9 1 0.001473024 0.002222081 -0.000727907 10 1 -0.000626524 -0.000865746 0.001315452 ------------------------------------------------------------------- Cartesian Forces: Max 0.081271256 RMS 0.025835088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069681226 RMS 0.019574531 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 0.01763 0.02681 0.02681 0.03069 Eigenvalues --- 0.03069 0.04278 0.12252 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.23457 Eigenvalues --- 0.28519 0.31855 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.53930 0.60481 RFO step: Lambda=-6.81643855D-02 EMin= 2.36824078D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.906 Iteration 1 RMS(Cart)= 0.14866812 RMS(Int)= 0.03475923 Iteration 2 RMS(Cart)= 0.05445927 RMS(Int)= 0.00875006 Iteration 3 RMS(Cart)= 0.00281596 RMS(Int)= 0.00839019 Iteration 4 RMS(Cart)= 0.00001482 RMS(Int)= 0.00839018 Iteration 5 RMS(Cart)= 0.00000023 RMS(Int)= 0.00839018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07542 0.00203 0.00000 0.00451 0.00451 2.07994 R2 2.07542 0.00066 0.00000 0.00146 0.00146 2.07688 R3 2.56096 0.02072 0.00000 0.03091 0.03091 2.59187 R4 2.11110 -0.00037 0.00000 -0.00086 -0.00086 2.11024 R5 2.91018 -0.05226 0.00000 -0.13402 -0.13402 2.77615 R6 2.50562 0.00867 0.00000 0.01168 0.01168 2.51730 R7 2.07542 0.00071 0.00000 0.00159 0.00159 2.07701 R8 2.07542 -0.00016 0.00000 -0.00036 -0.00036 2.07506 R9 2.07542 0.00054 0.00000 0.00119 0.00119 2.07661 A1 1.99956 -0.00031 0.00000 -0.00122 -0.00238 1.99718 A2 2.14180 -0.00078 0.00000 -0.00308 -0.00424 2.13756 A3 2.14183 0.00108 0.00000 0.00430 0.00315 2.14498 A4 1.88829 -0.00167 0.00000 0.08895 0.06263 1.95091 A5 1.93230 0.06968 0.00000 0.23928 0.21623 2.14853 A6 1.93251 -0.00666 0.00000 0.04588 0.01604 1.94856 A7 2.14180 0.00206 0.00000 0.00649 0.00643 2.14822 A8 1.99956 -0.00209 0.00000 -0.00745 -0.00751 1.99205 A9 2.14183 0.00003 0.00000 0.00096 0.00090 2.14273 A10 2.14180 -0.00320 0.00000 -0.01272 -0.01273 2.12906 A11 2.14183 0.00301 0.00000 0.01195 0.01193 2.15377 A12 1.99956 0.00019 0.00000 0.00077 0.00076 2.00031 D1 -0.54996 0.00861 0.00000 0.11209 0.10521 -0.44475 D2 1.57060 0.04232 0.00000 0.37376 0.38055 1.95116 D3 2.59160 -0.00130 0.00000 0.01757 0.01077 2.60238 D4 -1.57101 0.03241 0.00000 0.27923 0.28611 -1.28490 D5 0.00000 -0.02004 0.00000 -0.15266 -0.15471 -0.15471 D6 -3.14157 -0.01815 0.00000 -0.13278 -0.13487 3.00675 D7 2.09430 0.01916 0.00000 0.14568 0.14777 2.24207 D8 -1.04727 0.02104 0.00000 0.16557 0.16761 -0.87966 D9 -3.14157 0.00296 0.00000 0.02852 0.02854 -3.11303 D10 0.00003 0.00177 0.00000 0.01766 0.01768 0.01770 D11 0.00000 0.00092 0.00000 0.00703 0.00701 0.00700 D12 -3.14159 -0.00026 0.00000 -0.00384 -0.00385 3.13774 Item Value Threshold Converged? Maximum Force 0.069681 0.000450 NO RMS Force 0.019575 0.000300 NO Maximum Displacement 0.787393 0.001800 NO RMS Displacement 0.187055 0.001200 NO Predicted change in Energy=-4.862686D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.783128 -0.376659 -0.083529 2 1 0 -4.386259 0.482342 -0.414879 3 1 0 -4.335344 -1.325247 -0.027669 4 6 0 -2.432189 -0.287073 0.135812 5 1 0 -1.968930 0.534413 -0.462147 6 6 0 -1.827263 -0.393382 1.470335 7 6 0 -2.543014 -0.413840 2.593617 8 1 0 -0.728964 -0.434944 1.463917 9 1 0 -2.070629 -0.467351 3.583443 10 1 0 -3.640846 -0.369279 2.612299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100655 0.000000 3 H 1.099037 1.849298 0.000000 4 C 1.371558 2.171093 2.174058 0.000000 5 H 2.065119 2.418351 3.040891 1.116692 0.000000 6 C 2.498035 3.296874 3.066408 1.469077 2.148338 7 C 2.950657 3.640294 3.303672 2.463566 3.250607 8 H 3.424311 4.212730 4.002930 2.164880 2.487346 9 H 4.048155 4.717058 4.347994 3.471222 4.169013 10 H 2.699591 3.231827 2.892341 2.756919 3.614441 6 7 8 9 10 6 C 0.000000 7 C 1.332097 0.000000 8 H 1.099104 2.137159 0.000000 9 H 2.128362 1.098074 2.508686 0.000000 10 H 2.143303 1.098895 3.130840 1.848870 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 -1.504362 -0.465194 -0.040526 2 1 0 -2.113253 -0.743148 0.833222 3 1 0 -1.663727 -1.097409 -0.925280 4 6 0 -0.696683 0.643263 -0.052689 5 1 0 -1.053807 1.423987 0.661407 6 6 0 0.770095 0.566900 -0.082997 7 6 0 1.442228 -0.572867 0.070789 8 1 0 1.267795 1.536630 -0.224237 9 1 0 2.539821 -0.605361 0.071279 10 1 0 0.955502 -1.547310 0.216152 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0075971 5.9596592 4.7299489 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 69.8567166608 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\cis butadiene opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999696 0.015076 0.005204 0.018812 Ang= 2.83 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) = 0.979168761535E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0073 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 0.024749043 -0.019028296 -0.000343425 2 1 0.007006149 -0.005003389 -0.019226632 3 1 -0.001957448 0.004162244 0.016899006 4 6 -0.041368673 0.053553886 0.027227380 5 1 0.007034969 -0.004347589 0.001621000 6 6 0.002322665 -0.030327083 -0.031498856 7 6 -0.001699911 -0.000484418 0.004057881 8 1 0.002492387 0.000776038 0.002741964 9 1 0.000745258 0.001695231 -0.000175506 10 1 0.000675560 -0.000996623 -0.001302814 ------------------------------------------------------------------- Cartesian Forces: Max 0.053553886 RMS 0.017392331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028954397 RMS 0.010558472 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= -4.65D-02 DEPred=-4.86D-02 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 6.34D-01 DXNew= 5.0454D-01 1.9011D+00 Trust test= 9.56D-01 RLast= 6.34D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01770 0.02353 0.02690 0.03067 Eigenvalues --- 0.03069 0.03681 0.14265 0.15899 0.15999 Eigenvalues --- 0.16000 0.16000 0.16062 0.21721 0.22184 Eigenvalues --- 0.26750 0.31860 0.33872 0.33875 0.33875 Eigenvalues --- 0.33875 0.33967 0.60258 0.62139 RFO step: Lambda=-2.90339091D-02 EMin= 2.36642550D-03 Quartic linear search produced a step of 1.11790. Iteration 1 RMS(Cart)= 0.10208775 RMS(Int)= 0.10976403 Iteration 2 RMS(Cart)= 0.09721471 RMS(Int)= 0.04144548 Iteration 3 RMS(Cart)= 0.04338544 RMS(Int)= 0.01911245 Iteration 4 RMS(Cart)= 0.00229029 RMS(Int)= 0.01900957 Iteration 5 RMS(Cart)= 0.00001758 RMS(Int)= 0.01900957 Iteration 6 RMS(Cart)= 0.00000047 RMS(Int)= 0.01900957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07994 -0.00196 0.00505 -0.01545 -0.01040 2.06954 R2 2.07688 -0.00175 0.00164 -0.01083 -0.00920 2.06768 R3 2.59187 -0.02762 0.03456 -0.12808 -0.09352 2.49835 R4 2.11024 -0.00115 -0.00096 -0.00534 -0.00630 2.10394 R5 2.77615 -0.01979 -0.14983 0.03679 -0.11304 2.66312 R6 2.51730 0.00232 0.01306 -0.00601 0.00705 2.52434 R7 2.07701 0.00245 0.00178 0.01092 0.01270 2.08971 R8 2.07506 0.00008 -0.00041 0.00084 0.00043 2.07549 R9 2.07661 -0.00074 0.00134 -0.00524 -0.00390 2.07271 A1 1.99718 0.00202 -0.00266 0.02411 0.01977 2.01694 A2 2.13756 -0.00403 -0.00474 -0.03497 -0.04138 2.09618 A3 2.14498 0.00177 0.00352 0.01469 0.01653 2.16151 A4 1.95091 -0.00040 0.07001 0.05767 0.06639 2.01730 A5 2.14853 0.01962 0.24172 -0.07081 0.10998 2.25851 A6 1.94856 -0.00201 0.01793 0.06858 0.02227 1.97083 A7 2.14822 -0.00072 0.00719 -0.01344 -0.00656 2.14166 A8 1.99205 0.00314 -0.00839 0.04019 0.03147 2.02352 A9 2.14273 -0.00244 0.00101 -0.02707 -0.02636 2.11638 A10 2.12906 -0.00015 -0.01424 0.01451 0.00023 2.12929 A11 2.15377 -0.00122 0.01334 -0.02742 -0.01413 2.13964 A12 2.00031 0.00136 0.00084 0.01290 0.01370 2.01401 D1 -0.44475 0.00765 0.11762 0.15544 0.26416 -0.18060 D2 1.95116 0.02895 0.42542 0.26490 0.69903 2.65018 D3 2.60238 0.00447 0.01204 0.20875 0.21208 2.81446 D4 -1.28490 0.02577 0.31985 0.31820 0.64696 -0.63794 D5 -0.15471 -0.01079 -0.17295 -0.02604 -0.19784 -0.35254 D6 3.00675 -0.00943 -0.15077 -0.00802 -0.15704 2.84971 D7 2.24207 0.01107 0.16519 0.07938 0.24282 2.48489 D8 -0.87966 0.01243 0.18737 0.09739 0.28362 -0.59605 D9 -3.11303 0.00221 0.03190 0.02806 0.05967 -3.05337 D10 0.01770 0.00159 0.01976 0.02614 0.04561 0.06331 D11 0.00700 0.00081 0.00783 0.00928 0.01741 0.02441 D12 3.13774 0.00018 -0.00431 0.00736 0.00335 3.14109 Item Value Threshold Converged? Maximum Force 0.028954 0.000450 NO RMS Force 0.010558 0.000300 NO Maximum Displacement 0.843754 0.001800 NO RMS Displacement 0.222991 0.001200 NO Predicted change in Energy=-3.711774D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.792875 -0.324200 -0.091622 2 1 0 -4.265219 0.295258 -0.861374 3 1 0 -4.389102 -1.169064 0.266046 4 6 0 -2.527481 -0.125104 0.235492 5 1 0 -1.960426 0.561418 -0.432867 6 6 0 -1.871344 -0.365737 1.459255 7 6 0 -2.525363 -0.482953 2.618111 8 1 0 -0.766643 -0.394266 1.418369 9 1 0 -1.998202 -0.589153 3.575760 10 1 0 -3.619910 -0.457219 2.684029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095151 0.000000 3 H 1.094170 1.852205 0.000000 4 C 1.322068 2.097511 2.134577 0.000000 5 H 2.063647 2.359350 3.062926 1.113358 0.000000 6 C 2.469661 3.398952 2.899687 1.409261 2.108952 7 C 2.995737 3.967307 3.078389 2.409344 3.273886 8 H 3.382759 4.232340 3.879480 2.138270 2.401150 9 H 4.091545 5.060603 4.123943 3.413630 4.170650 10 H 2.784214 3.681376 2.635341 2.701673 3.675125 6 7 8 9 10 6 C 0.000000 7 C 1.335825 0.000000 8 H 1.105825 2.130808 0.000000 9 H 2.132041 1.098302 2.491797 0.000000 10 H 2.136802 1.096831 3.122017 1.855405 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 -1.515160 -0.463507 -0.043095 2 1 0 -2.467416 -0.418335 0.495909 3 1 0 -1.389603 -1.322959 -0.708516 4 6 0 -0.673011 0.554133 0.012206 5 1 0 -1.073472 1.485066 0.473250 6 6 0 0.731208 0.560704 -0.106719 7 6 0 1.477046 -0.530653 0.085871 8 1 0 1.194588 1.543364 -0.312896 9 1 0 2.574682 -0.495610 0.070484 10 1 0 1.040727 -1.515588 0.292189 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1085953 5.9149323 4.7418002 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 70.2756101932 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\cis butadiene opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999564 0.027347 0.007496 -0.008290 Ang= 3.39 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) = 0.614444327289E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0046 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 -0.016153277 -0.016517140 -0.011457845 2 1 -0.001722825 -0.003909633 -0.007341217 3 1 -0.005502840 0.004846826 0.009512998 4 6 0.001475121 0.036575517 -0.025541461 5 1 0.003076833 0.000674346 0.000158825 6 6 0.017184112 -0.019615607 0.026198898 7 6 0.003052505 -0.000930848 0.006964152 8 1 -0.000155622 -0.000275270 0.001706848 9 1 -0.000506818 -0.000602262 -0.000321579 10 1 -0.000747189 -0.000245930 0.000120381 ------------------------------------------------------------------- Cartesian Forces: Max 0.036575517 RMS 0.011990555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042571151 RMS 0.009775463 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 2 3 DE= -3.65D-02 DEPred=-3.71D-02 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.13D+00 DXNew= 8.4853D-01 3.3869D+00 Trust test= 9.83D-01 RLast= 1.13D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.01707 0.01880 0.02237 0.02975 Eigenvalues --- 0.03070 0.03099 0.15570 0.15965 0.15998 Eigenvalues --- 0.16000 0.16025 0.16175 0.22038 0.22945 Eigenvalues --- 0.31852 0.33573 0.33874 0.33875 0.33875 Eigenvalues --- 0.33926 0.34524 0.60237 0.67237 RFO step: Lambda=-1.96642379D-02 EMin= 2.37712176D-03 Quartic linear search produced a step of 0.29228. Iteration 1 RMS(Cart)= 0.10364983 RMS(Int)= 0.05287463 Iteration 2 RMS(Cart)= 0.05812458 RMS(Int)= 0.00695853 Iteration 3 RMS(Cart)= 0.00385705 RMS(Int)= 0.00611420 Iteration 4 RMS(Cart)= 0.00001628 RMS(Int)= 0.00611418 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00611418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06954 0.00369 -0.00304 0.01088 0.00784 2.07737 R2 2.06768 0.00237 -0.00269 0.00719 0.00451 2.07219 R3 2.49835 0.02702 -0.02733 0.04897 0.02164 2.51998 R4 2.10394 0.00189 -0.00184 0.00642 0.00458 2.10852 R5 2.66312 0.04257 -0.03304 0.17839 0.14535 2.80847 R6 2.52434 0.00514 0.00206 0.00740 0.00946 2.53381 R7 2.08971 -0.00021 0.00371 -0.00091 0.00280 2.09251 R8 2.07549 -0.00047 0.00013 -0.00140 -0.00128 2.07421 R9 2.07271 0.00075 -0.00114 0.00216 0.00102 2.07373 A1 2.01694 -0.00233 0.00578 -0.01150 -0.00694 2.01000 A2 2.09618 0.00296 -0.01210 0.02258 0.00927 2.10544 A3 2.16151 -0.00015 0.00483 0.00134 0.00496 2.16647 A4 2.01730 0.00455 0.01940 0.04681 0.04619 2.06349 A5 2.25851 -0.00462 0.03214 -0.04009 -0.02799 2.23052 A6 1.97083 0.00185 0.00651 0.03184 0.01829 1.98911 A7 2.14166 0.00705 -0.00192 0.03244 0.03041 2.17208 A8 2.02352 -0.00171 0.00920 -0.00405 0.00504 2.02856 A9 2.11638 -0.00529 -0.00770 -0.02694 -0.03475 2.08162 A10 2.12929 0.00037 0.00007 0.00429 0.00432 2.13361 A11 2.13964 -0.00007 -0.00413 -0.00194 -0.00611 2.13353 A12 2.01401 -0.00029 0.00400 -0.00197 0.00199 2.01600 D1 -0.18060 0.00236 0.07721 0.01172 0.08717 -0.09343 D2 2.65018 0.01028 0.20431 0.17956 0.38558 3.03577 D3 2.81446 0.00625 0.06199 0.11665 0.17692 2.99138 D4 -0.63794 0.01416 0.18909 0.28449 0.47534 -0.16260 D5 -0.35254 -0.00332 -0.05782 -0.05488 -0.11099 -0.46354 D6 2.84971 -0.00395 -0.04590 -0.08066 -0.12486 2.72485 D7 2.48489 0.00486 0.07097 0.11195 0.18122 2.66611 D8 -0.59605 0.00422 0.08290 0.08616 0.16735 -0.42870 D9 -3.05337 -0.00097 0.01744 -0.03098 -0.01354 -3.06691 D10 0.06331 -0.00019 0.01333 -0.01139 0.00194 0.06525 D11 0.02441 -0.00015 0.00509 -0.00293 0.00215 0.02657 D12 3.14109 0.00063 0.00098 0.01666 0.01763 -3.12446 Item Value Threshold Converged? Maximum Force 0.042571 0.000450 NO RMS Force 0.009775 0.000300 NO Maximum Displacement 0.414010 0.001800 NO RMS Displacement 0.153304 0.001200 NO Predicted change in Energy=-1.470343D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.810380 -0.301468 -0.143660 2 1 0 -4.233473 0.088217 -1.080459 3 1 0 -4.464982 -0.979218 0.417217 4 6 0 -2.563166 0.002911 0.217006 5 1 0 -1.934307 0.585049 -0.497570 6 6 0 -1.877531 -0.328216 1.493324 7 6 0 -2.504666 -0.529361 2.661259 8 1 0 -0.771280 -0.363127 1.459823 9 1 0 -1.958159 -0.704580 3.596893 10 1 0 -3.598621 -0.521225 2.747367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099298 0.000000 3 H 1.096554 1.853658 0.000000 4 C 1.333518 2.116747 2.149783 0.000000 5 H 2.104950 2.423379 3.112569 1.115781 0.000000 6 C 2.533049 3.514006 2.876928 1.486179 2.191104 7 C 3.102320 4.167808 3.013458 2.502220 3.397855 8 H 3.436726 4.317815 3.887162 2.211206 2.466385 9 H 4.193442 5.261483 4.058315 3.505740 4.292825 10 H 2.907090 3.927685 2.527832 2.783813 3.810958 6 7 8 9 10 6 C 0.000000 7 C 1.340832 0.000000 8 H 1.107308 2.115587 0.000000 9 H 2.138494 1.097626 2.468267 0.000000 10 H 2.138231 1.097369 3.110727 1.856456 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 -1.557187 -0.484108 -0.056346 2 1 0 -2.621741 -0.382613 0.198370 3 1 0 -1.265886 -1.460206 -0.462310 4 6 0 -0.725499 0.549957 0.075082 5 1 0 -1.154604 1.539267 0.361617 6 6 0 0.750152 0.560167 -0.101206 7 6 0 1.542326 -0.507432 0.073501 8 1 0 1.206286 1.537497 -0.352002 9 1 0 2.635672 -0.443623 0.000647 10 1 0 1.141524 -1.501830 0.307484 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3020245 5.5366821 4.4641672 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 69.5689294538 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\cis butadiene opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.008312 0.002097 -0.008567 Ang= 1.39 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) = 0.516614394216E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-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 0.004509287 -0.003838156 0.001848359 2 1 -0.000316647 -0.002057213 -0.000286921 3 1 -0.000824136 0.003247116 0.003072817 4 6 0.018279138 -0.001380708 0.019164532 5 1 -0.002175736 -0.001610702 0.007303723 6 6 -0.017765436 0.003134862 -0.015156661 7 6 0.002456427 0.001726616 -0.011821766 8 1 -0.003812152 0.001210223 -0.003860409 9 1 -0.000124627 -0.000963569 -0.000867018 10 1 -0.000226119 0.000531530 0.000603344 ------------------------------------------------------------------- Cartesian Forces: Max 0.019164532 RMS 0.007222123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036950301 RMS 0.007432813 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.78D-03 DEPred=-1.47D-02 R= 6.65D-01 TightC=F SS= 1.41D+00 RLast= 7.28D-01 DXNew= 1.4270D+00 2.1845D+00 Trust test= 6.65D-01 RLast= 7.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.01654 0.01800 0.02253 0.02984 Eigenvalues --- 0.03070 0.03179 0.15751 0.15999 0.15999 Eigenvalues --- 0.16006 0.16058 0.16239 0.22041 0.22693 Eigenvalues --- 0.31787 0.33815 0.33874 0.33875 0.33875 Eigenvalues --- 0.33964 0.47207 0.60641 0.71462 RFO step: Lambda=-5.32280692D-03 EMin= 2.37726794D-03 Quartic linear search produced a step of -0.08420. Iteration 1 RMS(Cart)= 0.08646593 RMS(Int)= 0.00528411 Iteration 2 RMS(Cart)= 0.00532163 RMS(Int)= 0.00047133 Iteration 3 RMS(Cart)= 0.00003506 RMS(Int)= 0.00047033 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07737 -0.00036 -0.00066 0.00298 0.00232 2.07969 R2 2.07219 0.00006 -0.00038 0.00242 0.00204 2.07423 R3 2.51998 -0.00380 -0.00182 0.00902 0.00720 2.52718 R4 2.10852 -0.00674 -0.00039 -0.01606 -0.01645 2.09207 R5 2.80847 -0.03695 -0.01224 -0.06128 -0.07352 2.73495 R6 2.53381 -0.01171 -0.00080 -0.01216 -0.01296 2.52085 R7 2.09251 -0.00373 -0.00024 -0.00872 -0.00896 2.08355 R8 2.07421 -0.00065 0.00011 -0.00217 -0.00207 2.07215 R9 2.07373 0.00028 -0.00009 0.00137 0.00129 2.07501 A1 2.01000 -0.00010 0.00058 -0.00404 -0.00466 2.00535 A2 2.10544 0.00238 -0.00078 0.01845 0.01647 2.12191 A3 2.16647 -0.00218 -0.00042 -0.00963 -0.01124 2.15523 A4 2.06349 0.00795 -0.00389 0.04466 0.04165 2.10514 A5 2.23052 -0.00929 0.00236 -0.04059 -0.03737 2.19315 A6 1.98911 0.00135 -0.00154 -0.00361 -0.00427 1.98484 A7 2.17208 -0.00239 -0.00256 0.00387 0.00102 2.17310 A8 2.02856 -0.00308 -0.00042 -0.01769 -0.01841 2.01015 A9 2.08162 0.00550 0.00293 0.01568 0.01831 2.09994 A10 2.13361 -0.00067 -0.00036 -0.00291 -0.00331 2.13030 A11 2.13353 0.00083 0.00051 0.00376 0.00424 2.13777 A12 2.01600 -0.00016 -0.00017 -0.00071 -0.00092 2.01509 D1 -0.09343 0.00141 -0.00734 0.07155 0.06418 -0.02926 D2 3.03577 0.00160 -0.03247 0.12074 0.08835 3.12411 D3 2.99138 0.00371 -0.01490 0.17826 0.16329 -3.12851 D4 -0.16260 0.00390 -0.04002 0.22745 0.18746 0.02486 D5 -0.46354 0.00066 0.00935 0.03521 0.04437 -0.41916 D6 2.72485 -0.00028 0.01051 -0.01202 -0.00122 2.72363 D7 2.66611 0.00089 -0.01526 0.08294 0.06739 2.73350 D8 -0.42870 -0.00005 -0.01409 0.03571 0.02181 -0.40689 D9 -3.06691 -0.00134 0.00114 -0.05352 -0.05261 -3.11952 D10 0.06525 -0.00092 -0.00016 -0.03525 -0.03564 0.02960 D11 0.02657 -0.00060 -0.00018 -0.00579 -0.00575 0.02082 D12 -3.12446 -0.00018 -0.00148 0.01247 0.01121 -3.11325 Item Value Threshold Converged? Maximum Force 0.036950 0.000450 NO RMS Force 0.007433 0.000300 NO Maximum Displacement 0.257515 0.001800 NO RMS Displacement 0.086102 0.001200 NO Predicted change in Energy=-3.141728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.786607 -0.312436 -0.113347 2 1 0 -4.221211 -0.021389 -1.081629 3 1 0 -4.467109 -0.857455 0.553489 4 6 0 -2.536761 0.024233 0.222780 5 1 0 -1.894804 0.585509 -0.483253 6 6 0 -1.885591 -0.292829 1.475795 7 6 0 -2.526702 -0.544058 2.618313 8 1 0 -0.783896 -0.316645 1.438929 9 1 0 -1.991504 -0.760422 3.550587 10 1 0 -3.622379 -0.555527 2.689536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100526 0.000000 3 H 1.097633 1.852857 0.000000 4 C 1.337327 2.130947 2.147786 0.000000 5 H 2.126512 2.477610 3.126297 1.107078 0.000000 6 C 2.477826 3.474078 2.798873 1.447273 2.146958 7 C 3.017114 4.102939 2.850771 2.462038 3.360792 8 H 3.380215 4.272649 3.826557 2.160499 2.396410 9 H 4.104571 5.193764 3.888526 3.462266 4.253556 10 H 2.818194 3.855591 2.316771 2.756732 3.788544 6 7 8 9 10 6 C 0.000000 7 C 1.333974 0.000000 8 H 1.102569 2.116609 0.000000 9 H 2.129465 1.096533 2.472722 0.000000 10 H 2.135090 1.098049 3.110959 1.855571 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 -1.512042 -0.496108 -0.064301 2 1 0 -2.599578 -0.423867 0.088033 3 1 0 -1.144329 -1.503083 -0.300070 4 6 0 -0.712818 0.566577 0.078465 5 1 0 -1.134077 1.559272 0.328905 6 6 0 0.725780 0.567627 -0.079753 7 6 0 1.502420 -0.507700 0.061632 8 1 0 1.169006 1.544854 -0.333198 9 1 0 2.592307 -0.456908 -0.047687 10 1 0 1.096628 -1.502644 0.287755 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8819025 5.8506496 4.6243984 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 70.0114720525 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\cis butadiene opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001341 0.000908 -0.002563 Ang= 0.35 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) = 0.490175798582E-01 A.U. after 12 cycles NFock= 11 Conv=0.31D-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 0.002254136 0.005203328 0.000188876 2 1 0.000998797 -0.001612568 0.001099543 3 1 0.001257281 -0.001002201 -0.000166773 4 6 -0.002154435 -0.000370625 -0.004772089 5 1 -0.001795967 -0.000813435 -0.000522078 6 6 -0.001291771 -0.001818077 0.001853000 7 6 -0.000607145 -0.001290223 0.000966681 8 1 0.001364529 0.001196410 -0.000224003 9 1 -0.000063565 -0.000354773 0.000663347 10 1 0.000038140 0.000862164 0.000913496 ------------------------------------------------------------------- Cartesian Forces: Max 0.005203328 RMS 0.001714556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005148761 RMS 0.001548143 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.64D-03 DEPred=-3.14D-03 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 2.4000D+00 9.2554D-01 Trust test= 8.42D-01 RLast= 3.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.01742 0.01959 0.02386 0.03025 Eigenvalues --- 0.03080 0.03284 0.15521 0.15959 0.16000 Eigenvalues --- 0.16024 0.16059 0.16273 0.21726 0.22552 Eigenvalues --- 0.31689 0.33814 0.33870 0.33875 0.33876 Eigenvalues --- 0.34041 0.48179 0.63080 0.68353 RFO step: Lambda=-4.04113701D-04 EMin= 2.38102455D-03 Quartic linear search produced a step of -0.07803. Iteration 1 RMS(Cart)= 0.02485980 RMS(Int)= 0.00053008 Iteration 2 RMS(Cart)= 0.00052680 RMS(Int)= 0.00015748 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00015748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07969 -0.00179 -0.00018 -0.00457 -0.00475 2.07494 R2 2.07423 -0.00038 -0.00016 -0.00072 -0.00088 2.07335 R3 2.52718 -0.00515 -0.00056 -0.00769 -0.00826 2.51893 R4 2.09207 -0.00112 0.00128 -0.00603 -0.00475 2.08732 R5 2.73495 0.00367 0.00574 -0.00045 0.00528 2.74023 R6 2.52085 0.00263 0.00101 0.00148 0.00249 2.52333 R7 2.08355 0.00135 0.00070 0.00199 0.00269 2.08624 R8 2.07215 0.00060 0.00016 0.00131 0.00147 2.07362 R9 2.07501 0.00001 -0.00010 0.00025 0.00015 2.07516 A1 2.00535 0.00047 0.00036 0.00241 0.00225 2.00760 A2 2.12191 0.00080 -0.00128 0.00812 0.00632 2.12823 A3 2.15523 -0.00119 0.00088 -0.00851 -0.00815 2.14708 A4 2.10514 -0.00109 -0.00325 -0.00010 -0.00335 2.10179 A5 2.19315 -0.00132 0.00292 -0.01367 -0.01076 2.18240 A6 1.98484 0.00241 0.00033 0.01366 0.01399 1.99883 A7 2.17310 0.00193 -0.00008 0.00771 0.00763 2.18073 A8 2.01015 -0.00144 0.00144 -0.01025 -0.00882 2.00133 A9 2.09994 -0.00049 -0.00143 0.00253 0.00110 2.10103 A10 2.13030 0.00008 0.00026 -0.00006 0.00015 2.13045 A11 2.13777 0.00070 -0.00033 0.00486 0.00448 2.14225 A12 2.01509 -0.00077 0.00007 -0.00469 -0.00467 2.01042 D1 -0.02926 0.00105 -0.00501 0.03883 0.03385 0.00459 D2 3.12411 0.00117 -0.00689 0.05033 0.04340 -3.11567 D3 -3.12851 -0.00122 -0.01274 -0.02205 -0.03476 3.11992 D4 0.02486 -0.00110 -0.01463 -0.01055 -0.02520 -0.00034 D5 -0.41916 -0.00011 -0.00346 0.04533 0.04187 -0.37729 D6 2.72363 0.00025 0.00009 0.05524 0.05527 2.77890 D7 2.73350 0.00002 -0.00526 0.05621 0.05102 2.78452 D8 -0.40689 0.00038 -0.00170 0.06612 0.06442 -0.34247 D9 -3.11952 0.00002 0.00410 -0.00568 -0.00154 -3.12106 D10 0.02960 -0.00072 0.00278 -0.02466 -0.02185 0.00775 D11 0.02082 -0.00036 0.00045 -0.01608 -0.01566 0.00516 D12 -3.11325 -0.00110 -0.00087 -0.03506 -0.03597 3.13397 Item Value Threshold Converged? Maximum Force 0.005149 0.000450 NO RMS Force 0.001548 0.000300 NO Maximum Displacement 0.065347 0.001800 NO RMS Displacement 0.024848 0.001200 NO Predicted change in Energy=-2.238855D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.787831 -0.288278 -0.104278 2 1 0 -4.216858 -0.042240 -1.084600 3 1 0 -4.458832 -0.831299 0.572970 4 6 0 -2.533550 0.029204 0.216288 5 1 0 -1.888441 0.559186 -0.506909 6 6 0 -1.890156 -0.289141 1.476209 7 6 0 -2.531550 -0.559629 2.615704 8 1 0 -0.786636 -0.282065 1.444769 9 1 0 -1.995781 -0.776489 3.548451 10 1 0 -3.626930 -0.570268 2.692597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098012 0.000000 3 H 1.097169 1.851676 0.000000 4 C 1.332958 2.128600 2.138784 0.000000 5 H 2.118488 2.473250 3.115525 1.104564 0.000000 6 C 2.469637 3.468752 2.776305 1.450069 2.156947 7 C 3.008351 4.098805 2.821521 2.470612 3.378765 8 H 3.377389 4.268682 3.814015 2.158185 2.393893 9 H 4.097832 5.190132 3.863045 3.470108 4.271006 10 H 2.815656 3.859281 2.291946 2.772535 3.812460 6 7 8 9 10 6 C 0.000000 7 C 1.335290 0.000000 8 H 1.103991 2.119636 0.000000 9 H 2.131397 1.097312 2.476281 0.000000 10 H 2.138928 1.098127 3.115671 1.853554 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 -1.502583 -0.504424 -0.051575 2 1 0 -2.594392 -0.442891 0.047409 3 1 0 -1.113125 -1.503590 -0.283454 4 6 0 -0.721562 0.568412 0.074151 5 1 0 -1.161618 1.558623 0.288384 6 6 0 0.720980 0.570005 -0.073387 7 6 0 1.503951 -0.504234 0.052973 8 1 0 1.160582 1.558579 -0.293090 9 1 0 2.594823 -0.445388 -0.050124 10 1 0 1.109012 -1.503889 0.277905 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8400642 5.8747055 4.6272339 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 70.0327891576 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\cis butadiene opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000159 0.000301 -0.002971 Ang= -0.34 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) = 0.488378184557E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-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 -0.001742675 -0.001230867 -0.002168659 2 1 -0.000326115 0.000590070 0.000408925 3 1 -0.000429944 0.000184281 0.000477738 4 6 0.002383890 -0.000474501 0.000213044 5 1 -0.000151974 0.000335333 -0.000270478 6 6 -0.000762132 0.000531011 0.001411459 7 6 0.000384114 0.000525610 -0.000498541 8 1 0.000466256 0.000058818 0.000189498 9 1 -0.000015407 -0.000485811 -0.000008479 10 1 0.000193986 -0.000033945 0.000245495 ------------------------------------------------------------------- Cartesian Forces: Max 0.002383890 RMS 0.000828765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002768289 RMS 0.000648658 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 Update second derivatives using D2CorX and points 4 5 6 DE= -1.80D-04 DEPred=-2.24D-04 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.4000D+00 4.1595D-01 Trust test= 8.03D-01 RLast= 1.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.01753 0.01931 0.02392 0.02822 Eigenvalues --- 0.03048 0.04624 0.14689 0.15961 0.16000 Eigenvalues --- 0.16011 0.16096 0.16227 0.21169 0.22708 Eigenvalues --- 0.31638 0.33629 0.33830 0.33874 0.33892 Eigenvalues --- 0.34032 0.47961 0.64422 0.74200 RFO step: Lambda=-5.88699176D-05 EMin= 2.22832876D-03 Quartic linear search produced a step of -0.15702. Iteration 1 RMS(Cart)= 0.01644522 RMS(Int)= 0.00014213 Iteration 2 RMS(Cart)= 0.00027492 RMS(Int)= 0.00001646 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07494 -0.00011 0.00075 -0.00176 -0.00102 2.07392 R2 2.07335 0.00047 0.00014 0.00079 0.00092 2.07427 R3 2.51893 0.00277 0.00130 0.00153 0.00283 2.52175 R4 2.08732 0.00025 0.00075 -0.00072 0.00003 2.08735 R5 2.74023 0.00115 -0.00083 0.00191 0.00108 2.74131 R6 2.52333 -0.00049 -0.00039 0.00005 -0.00034 2.52300 R7 2.08624 0.00046 -0.00042 0.00193 0.00151 2.08775 R8 2.07362 0.00008 -0.00023 0.00066 0.00043 2.07404 R9 2.07516 -0.00018 -0.00002 -0.00041 -0.00043 2.07473 A1 2.00760 -0.00009 -0.00035 0.00044 0.00013 2.00773 A2 2.12823 0.00022 -0.00099 0.00257 0.00163 2.12986 A3 2.14708 -0.00011 0.00128 -0.00283 -0.00150 2.14557 A4 2.10179 -0.00065 0.00053 -0.00509 -0.00458 2.09721 A5 2.18240 0.00069 0.00169 0.00159 0.00327 2.18566 A6 1.99883 -0.00003 -0.00220 0.00367 0.00146 2.00029 A7 2.18073 0.00077 -0.00120 0.00462 0.00343 2.18415 A8 2.00133 -0.00019 0.00138 -0.00293 -0.00154 1.99979 A9 2.10103 -0.00058 -0.00017 -0.00167 -0.00184 2.09920 A10 2.13045 -0.00009 -0.00002 -0.00052 -0.00055 2.12990 A11 2.14225 0.00032 -0.00070 0.00304 0.00234 2.14459 A12 2.01042 -0.00022 0.00073 -0.00248 -0.00174 2.00868 D1 0.00459 -0.00047 -0.00531 -0.00176 -0.00708 -0.00249 D2 -3.11567 -0.00089 -0.00681 -0.01282 -0.01962 -3.13529 D3 3.11992 0.00063 0.00546 0.00709 0.01253 3.13245 D4 -0.00034 0.00021 0.00396 -0.00398 -0.00001 -0.00035 D5 -0.37729 0.00033 -0.00657 0.04337 0.03681 -0.34048 D6 2.77890 0.00016 -0.00868 0.04093 0.03227 2.81117 D7 2.78452 -0.00006 -0.00801 0.03298 0.02495 2.80948 D8 -0.34247 -0.00023 -0.01012 0.03054 0.02042 -0.32205 D9 -3.12106 -0.00051 0.00024 -0.01398 -0.01374 -3.13480 D10 0.00775 -0.00012 0.00343 -0.01009 -0.00667 0.00109 D11 0.00516 -0.00032 0.00246 -0.01142 -0.00896 -0.00380 D12 3.13397 0.00007 0.00565 -0.00753 -0.00188 3.13209 Item Value Threshold Converged? Maximum Force 0.002768 0.000450 NO RMS Force 0.000649 0.000300 NO Maximum Displacement 0.047415 0.001800 NO RMS Displacement 0.016470 0.001200 NO Predicted change in Energy=-3.592402D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.788748 -0.287671 -0.106739 2 1 0 -4.218569 -0.038413 -1.085295 3 1 0 -4.467839 -0.810037 0.579425 4 6 0 -2.529996 0.019633 0.212442 5 1 0 -1.883362 0.538795 -0.517234 6 6 0 -1.890258 -0.282425 1.478876 7 6 0 -2.531154 -0.563418 2.615898 8 1 0 -0.786052 -0.256974 1.453548 9 1 0 -1.994507 -0.778878 3.548729 10 1 0 -3.626080 -0.591632 2.691549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097473 0.000000 3 H 1.097657 1.851711 0.000000 4 C 1.334455 2.130439 2.139687 0.000000 5 H 2.117085 2.471650 3.114727 1.104578 0.000000 6 C 2.473554 3.472110 2.780523 1.450641 2.158450 7 C 3.011699 4.101443 2.821133 2.473166 3.383936 8 H 3.384025 4.275005 3.824333 2.158286 2.391928 9 H 4.101590 5.193162 3.864597 3.472057 4.275590 10 H 2.819444 3.862854 2.284146 2.778671 3.822462 6 7 8 9 10 6 C 0.000000 7 C 1.335112 0.000000 8 H 1.104790 2.119044 0.000000 9 H 2.131109 1.097537 2.474376 0.000000 10 H 2.139921 1.097899 3.116153 1.852526 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 -1.505030 -0.504712 -0.049354 2 1 0 -2.595936 -0.443838 0.053917 3 1 0 -1.113543 -1.508671 -0.258289 4 6 0 -0.722179 0.569906 0.065147 5 1 0 -1.166082 1.560873 0.267700 6 6 0 0.722564 0.570478 -0.065526 7 6 0 1.505045 -0.505164 0.049541 8 1 0 1.165410 1.562457 -0.266588 9 1 0 2.596124 -0.445023 -0.053019 10 1 0 1.111621 -1.508847 0.257434 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8347389 5.8662515 4.6145024 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 70.0101665439 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\cis butadiene opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000034 0.000069 Ang= -0.01 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) = 0.487964890272E-01 A.U. after 10 cycles NFock= 9 Conv=0.93D-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 -0.000305163 -0.000139948 -0.000114680 2 1 -0.000044196 0.000087109 -0.000075396 3 1 -0.000107023 -0.000066354 0.000066279 4 6 0.000373708 0.000027695 0.000411309 5 1 0.000185605 0.000010371 -0.000209590 6 6 -0.000497440 0.000012377 0.000097818 7 6 0.000315069 0.000080517 -0.000427775 8 1 0.000018947 0.000032068 0.000177498 9 1 -0.000000374 -0.000043060 -0.000011108 10 1 0.000060868 -0.000000775 0.000085645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000497440 RMS 0.000195042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000488830 RMS 0.000157820 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -4.13D-05 DEPred=-3.59D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-02 DXNew= 2.4000D+00 1.9953D-01 Trust test= 1.15D+00 RLast= 6.65D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.01752 0.01952 0.02398 0.02813 Eigenvalues --- 0.03049 0.04861 0.14906 0.15961 0.15994 Eigenvalues --- 0.16002 0.16059 0.16176 0.20679 0.22600 Eigenvalues --- 0.31862 0.33671 0.33836 0.33876 0.33885 Eigenvalues --- 0.34089 0.48138 0.64419 0.73067 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.64654782D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18317 -0.18317 Iteration 1 RMS(Cart)= 0.01712728 RMS(Int)= 0.00012778 Iteration 2 RMS(Cart)= 0.00020932 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07392 0.00010 -0.00019 0.00018 -0.00001 2.07392 R2 2.07427 0.00014 0.00017 0.00041 0.00058 2.07485 R3 2.52175 0.00049 0.00052 0.00048 0.00100 2.52275 R4 2.08735 0.00025 0.00000 0.00071 0.00071 2.08806 R5 2.74131 -0.00013 0.00020 -0.00053 -0.00033 2.74099 R6 2.52300 -0.00049 -0.00006 -0.00089 -0.00096 2.52204 R7 2.08775 0.00002 0.00028 0.00010 0.00037 2.08813 R8 2.07404 0.00000 0.00008 0.00005 0.00012 2.07417 R9 2.07473 -0.00005 -0.00008 -0.00017 -0.00025 2.07448 A1 2.00773 -0.00001 0.00002 0.00006 0.00008 2.00781 A2 2.12986 -0.00005 0.00030 -0.00013 0.00015 2.13001 A3 2.14557 0.00005 -0.00028 0.00007 -0.00022 2.14535 A4 2.09721 -0.00004 -0.00084 -0.00004 -0.00088 2.09633 A5 2.18566 0.00007 0.00060 -0.00044 0.00016 2.18582 A6 2.00029 -0.00004 0.00027 0.00046 0.00073 2.00101 A7 2.18415 0.00028 0.00063 0.00169 0.00232 2.18647 A8 1.99979 0.00003 -0.00028 0.00020 -0.00008 1.99971 A9 2.09920 -0.00031 -0.00034 -0.00189 -0.00223 2.09697 A10 2.12990 -0.00006 -0.00010 -0.00041 -0.00051 2.12939 A11 2.14459 0.00012 0.00043 0.00102 0.00144 2.14603 A12 2.00868 -0.00006 -0.00032 -0.00060 -0.00093 2.00775 D1 -0.00249 -0.00007 -0.00130 -0.00157 -0.00287 -0.00536 D2 -3.13529 -0.00004 -0.00359 0.00046 -0.00313 -3.13842 D3 3.13245 -0.00002 0.00230 -0.00313 -0.00084 3.13161 D4 -0.00035 0.00002 0.00000 -0.00110 -0.00110 -0.00145 D5 -0.34048 0.00004 0.00674 0.02670 0.03345 -0.30703 D6 2.81117 0.00003 0.00591 0.02684 0.03275 2.84392 D7 2.80948 0.00007 0.00457 0.02864 0.03321 2.84268 D8 -0.32205 0.00006 0.00374 0.02877 0.03251 -0.28955 D9 -3.13480 -0.00005 -0.00252 -0.00137 -0.00389 -3.13869 D10 0.00109 -0.00002 -0.00122 -0.00181 -0.00303 -0.00194 D11 -0.00380 -0.00003 -0.00164 -0.00150 -0.00314 -0.00694 D12 3.13209 -0.00001 -0.00034 -0.00194 -0.00228 3.12980 Item Value Threshold Converged? Maximum Force 0.000489 0.000450 NO RMS Force 0.000158 0.000300 YES Maximum Displacement 0.046721 0.001800 NO RMS Displacement 0.017128 0.001200 NO Predicted change in Energy=-5.112830D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.790483 -0.282291 -0.104826 2 1 0 -4.218663 -0.039403 -1.085698 3 1 0 -4.475141 -0.787950 0.588769 4 6 0 -2.527631 0.014892 0.209922 5 1 0 -1.875777 0.516462 -0.527937 6 6 0 -1.890970 -0.276508 1.480200 7 6 0 -2.531222 -0.569536 2.613948 8 1 0 -0.787022 -0.232250 1.461789 9 1 0 -1.994068 -0.779118 3.547903 10 1 0 -3.625589 -0.615317 2.687130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097470 0.000000 3 H 1.097962 1.852010 0.000000 4 C 1.334983 2.131002 2.140298 0.000000 5 H 2.117341 2.471679 3.115320 1.104954 0.000000 6 C 2.473963 3.472492 2.781036 1.450467 2.159085 7 C 3.009980 4.100716 2.815648 2.474047 3.388280 8 H 3.387856 4.278205 3.830559 2.158233 2.388507 9 H 4.100777 5.192904 3.861641 3.472356 4.278434 10 H 2.816578 3.862336 2.270387 2.781948 3.831374 6 7 8 9 10 6 C 0.000000 7 C 1.334606 0.000000 8 H 1.104988 2.117419 0.000000 9 H 2.130409 1.097602 2.471416 0.000000 10 H 2.140181 1.097767 3.115392 1.851924 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 -1.504327 -0.505977 -0.044987 2 1 0 -2.595951 -0.444782 0.050171 3 1 0 -1.110124 -1.513043 -0.234568 4 6 0 -0.722862 0.571404 0.058658 5 1 0 -1.170184 1.565199 0.240858 6 6 0 0.722841 0.571066 -0.058815 7 6 0 1.504308 -0.505832 0.044980 8 1 0 1.169407 1.565413 -0.240063 9 1 0 2.595974 -0.443797 -0.050659 10 1 0 1.111123 -1.512955 0.235242 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8174294 5.8734989 4.6113638 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 70.0104304599 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\cis butadiene opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 0.000072 -0.000084 Ang= 0.01 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) = 0.487898646255E-01 A.U. after 10 cycles NFock= 9 Conv=0.92D-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 0.000139505 0.000007272 0.000198774 2 1 0.000019129 -0.000002063 -0.000079943 3 1 0.000010739 0.000044963 -0.000100380 4 6 -0.000200560 -0.000008091 0.000163166 5 1 0.000027821 -0.000061696 0.000025761 6 6 0.000101062 0.000148808 -0.000562419 7 6 -0.000067798 -0.000095745 0.000235484 8 1 -0.000008037 -0.000027425 0.000059779 9 1 0.000006053 0.000041257 0.000027757 10 1 -0.000027913 -0.000047280 0.000032021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000562419 RMS 0.000138923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000316181 RMS 0.000098735 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -6.62D-06 DEPred=-5.11D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-02 DXNew= 2.4000D+00 1.9963D-01 Trust test= 1.30D+00 RLast= 6.65D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00097 0.01749 0.01986 0.02399 0.03042 Eigenvalues --- 0.03135 0.04918 0.15136 0.15805 0.15991 Eigenvalues --- 0.16022 0.16102 0.16286 0.20073 0.23007 Eigenvalues --- 0.32080 0.33754 0.33867 0.33877 0.34061 Eigenvalues --- 0.34357 0.49367 0.69257 0.77471 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-6.61851851D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41627 -0.40241 -0.01386 Iteration 1 RMS(Cart)= 0.01606320 RMS(Int)= 0.00011384 Iteration 2 RMS(Cart)= 0.00017790 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07392 0.00006 -0.00002 0.00011 0.00009 2.07401 R2 2.07485 -0.00009 0.00025 -0.00034 -0.00008 2.07476 R3 2.52275 -0.00018 0.00046 -0.00032 0.00013 2.52289 R4 2.08806 -0.00003 0.00030 -0.00026 0.00003 2.08809 R5 2.74099 -0.00018 -0.00012 -0.00047 -0.00059 2.74040 R6 2.52204 0.00032 -0.00040 0.00087 0.00046 2.52250 R7 2.08813 -0.00001 0.00018 0.00012 0.00030 2.08842 R8 2.07417 0.00002 0.00006 0.00012 0.00018 2.07435 R9 2.07448 0.00003 -0.00011 0.00012 0.00001 2.07449 A1 2.00781 -0.00002 0.00003 -0.00014 -0.00011 2.00770 A2 2.13001 -0.00010 0.00009 -0.00057 -0.00048 2.12953 A3 2.14535 0.00011 -0.00011 0.00071 0.00060 2.14595 A4 2.09633 -0.00006 -0.00043 -0.00061 -0.00104 2.09528 A5 2.18582 0.00021 0.00011 0.00146 0.00157 2.18739 A6 2.00101 -0.00015 0.00032 -0.00084 -0.00052 2.00049 A7 2.18647 0.00013 0.00101 0.00110 0.00211 2.18858 A8 1.99971 0.00000 -0.00006 -0.00010 -0.00015 1.99956 A9 2.09697 -0.00013 -0.00095 -0.00099 -0.00195 2.09502 A10 2.12939 -0.00002 -0.00022 -0.00021 -0.00044 2.12895 A11 2.14603 0.00005 0.00063 0.00061 0.00124 2.14727 A12 2.00775 -0.00003 -0.00041 -0.00039 -0.00080 2.00695 D1 -0.00536 0.00001 -0.00129 0.00125 -0.00004 -0.00540 D2 -3.13842 0.00005 -0.00157 0.00073 -0.00084 -3.13926 D3 3.13161 -0.00002 -0.00018 0.00109 0.00092 3.13253 D4 -0.00145 0.00002 -0.00046 0.00058 0.00012 -0.00133 D5 -0.30703 0.00001 0.01443 0.01620 0.03063 -0.27640 D6 2.84392 0.00001 0.01408 0.01567 0.02975 2.87367 D7 2.84268 0.00005 0.01417 0.01571 0.02988 2.87256 D8 -0.28955 0.00005 0.01381 0.01518 0.02899 -0.26056 D9 -3.13869 0.00004 -0.00181 0.00053 -0.00127 -3.13996 D10 -0.00194 0.00003 -0.00135 0.00055 -0.00080 -0.00274 D11 -0.00694 0.00004 -0.00143 0.00110 -0.00033 -0.00728 D12 3.12980 0.00003 -0.00098 0.00112 0.00014 3.12994 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.045112 0.001800 NO RMS Displacement 0.016075 0.001200 NO Predicted change in Energy=-2.319248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.792393 -0.276889 -0.103646 2 1 0 -4.217187 -0.040699 -1.087676 3 1 0 -4.483432 -0.765958 0.595423 4 6 0 -2.526370 0.010142 0.208075 5 1 0 -1.869712 0.495771 -0.536186 6 6 0 -1.891751 -0.271341 1.481251 7 6 0 -2.530644 -0.575468 2.613129 8 1 0 -0.788388 -0.209963 1.468170 9 1 0 -1.992444 -0.777426 3.548273 10 1 0 -3.624245 -0.639190 2.684386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097520 0.000000 3 H 1.097917 1.851948 0.000000 4 C 1.335054 2.130825 2.140668 0.000000 5 H 2.116789 2.470340 3.115130 1.104971 0.000000 6 C 2.474747 3.472785 2.783190 1.450156 2.158471 7 C 3.010320 4.101995 2.814392 2.475326 3.391544 8 H 3.391037 4.279913 3.837208 2.157977 2.384274 9 H 4.102057 5.194639 3.863221 3.473077 4.280058 10 H 2.816498 3.865000 2.262308 2.785512 3.839090 6 7 8 9 10 6 C 0.000000 7 C 1.334850 0.000000 8 H 1.105146 2.116596 0.000000 9 H 2.130456 1.097698 2.469533 0.000000 10 H 2.141118 1.097772 3.115366 1.851536 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 -1.504511 -0.506756 -0.040673 2 1 0 -2.596796 -0.443366 0.045611 3 1 0 -1.109839 -1.516944 -0.211490 4 6 0 -0.723411 0.571915 0.052716 5 1 0 -1.172773 1.567959 0.216821 6 6 0 0.722902 0.571602 -0.052787 7 6 0 1.504713 -0.506305 0.040562 8 1 0 1.171891 1.568158 -0.215978 9 1 0 2.597023 -0.441548 -0.046651 10 1 0 1.112330 -1.516988 0.212776 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8177494 5.8743648 4.6061703 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 70.0060408761 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\cis butadiene opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000021 -0.000070 Ang= 0.01 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) = 0.487868317527E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 0.000168285 0.000041961 0.000232007 2 1 0.000019169 -0.000031042 -0.000064874 3 1 0.000021487 0.000027326 -0.000093928 4 6 -0.000296433 0.000029165 0.000133966 5 1 0.000042335 -0.000034394 -0.000003460 6 6 0.000103019 0.000007728 -0.000162590 7 6 -0.000022441 -0.000038266 0.000025763 8 1 -0.000048220 -0.000039350 0.000005192 9 1 0.000005230 0.000074055 -0.000018514 10 1 0.000007569 -0.000037183 -0.000053564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000296433 RMS 0.000093620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223453 RMS 0.000066861 Search for a local minimum. Step number 9 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 4 5 6 7 8 9 DE= -3.03D-06 DEPred=-2.32D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-02 DXNew= 2.4000D+00 1.7941D-01 Trust test= 1.31D+00 RLast= 5.98D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00062 0.01747 0.02000 0.02400 0.03036 Eigenvalues --- 0.03109 0.05081 0.14771 0.15705 0.16014 Eigenvalues --- 0.16078 0.16197 0.16230 0.21385 0.22594 Eigenvalues --- 0.32185 0.33796 0.33846 0.33869 0.33996 Eigenvalues --- 0.34435 0.48419 0.71875 0.77650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.13008912D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60613 -0.51651 -0.19111 0.10149 Iteration 1 RMS(Cart)= 0.01274886 RMS(Int)= 0.00007230 Iteration 2 RMS(Cart)= 0.00010351 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07401 0.00004 0.00016 0.00005 0.00021 2.07422 R2 2.07476 -0.00009 -0.00009 -0.00019 -0.00028 2.07448 R3 2.52289 -0.00022 -0.00012 -0.00004 -0.00016 2.52273 R4 2.08809 0.00001 0.00008 0.00011 0.00019 2.08828 R5 2.74040 -0.00015 -0.00050 0.00009 -0.00041 2.73999 R6 2.52250 -0.00003 0.00023 -0.00023 0.00000 2.52250 R7 2.08842 -0.00005 0.00006 -0.00005 0.00001 2.08843 R8 2.07435 -0.00003 0.00008 -0.00011 -0.00003 2.07432 R9 2.07449 -0.00001 0.00003 -0.00011 -0.00008 2.07440 A1 2.00770 -0.00002 -0.00007 -0.00019 -0.00026 2.00743 A2 2.12953 -0.00007 -0.00044 -0.00024 -0.00068 2.12886 A3 2.14595 0.00009 0.00050 0.00043 0.00094 2.14689 A4 2.09528 -0.00001 -0.00025 -0.00036 -0.00060 2.09468 A5 2.18739 0.00008 0.00063 0.00063 0.00126 2.18865 A6 2.00049 -0.00007 -0.00040 -0.00027 -0.00067 1.99983 A7 2.18858 -0.00009 0.00114 -0.00054 0.00060 2.18917 A8 1.99956 0.00006 0.00006 0.00027 0.00032 1.99988 A9 2.09502 0.00003 -0.00119 0.00028 -0.00091 2.09411 A10 2.12895 0.00000 -0.00025 0.00000 -0.00025 2.12870 A11 2.14727 -0.00004 0.00064 -0.00040 0.00024 2.14751 A12 2.00695 0.00005 -0.00039 0.00040 0.00001 2.00696 D1 -0.00540 0.00003 0.00044 -0.00010 0.00034 -0.00507 D2 -3.13926 0.00007 0.00120 -0.00032 0.00088 -3.13838 D3 3.13253 -0.00003 -0.00079 0.00065 -0.00013 3.13239 D4 -0.00133 0.00001 -0.00003 0.00043 0.00041 -0.00092 D5 -0.27640 -0.00001 0.01783 0.00546 0.02329 -0.25311 D6 2.87367 0.00000 0.01769 0.00500 0.02269 2.89636 D7 2.87256 0.00003 0.01855 0.00525 0.02380 2.89636 D8 -0.26056 0.00004 0.01841 0.00479 0.02320 -0.23735 D9 -3.13996 0.00006 0.00027 0.00093 0.00120 -3.13876 D10 -0.00274 0.00005 -0.00008 0.00141 0.00133 -0.00142 D11 -0.00728 0.00006 0.00043 0.00141 0.00184 -0.00544 D12 3.12994 0.00004 0.00007 0.00189 0.00196 3.13191 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.037146 0.001800 NO RMS Displacement 0.012752 0.001200 NO Predicted change in Energy=-9.883950D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.793978 -0.272272 -0.101939 2 1 0 -4.215934 -0.042039 -1.088722 3 1 0 -4.489897 -0.748481 0.600926 4 6 0 -2.525621 0.006804 0.207147 5 1 0 -1.865158 0.479461 -0.542230 6 6 0 -1.891916 -0.267505 1.482099 7 6 0 -2.530080 -0.580191 2.612055 8 1 0 -0.789306 -0.193171 1.472937 9 1 0 -1.991814 -0.774778 3.548703 10 1 0 -3.622861 -0.658847 2.680223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097632 0.000000 3 H 1.097770 1.851763 0.000000 4 C 1.334971 2.130451 2.141004 0.000000 5 H 2.116437 2.469163 3.115109 1.105071 0.000000 6 C 2.475285 3.472897 2.785195 1.449941 2.157911 7 C 3.009654 4.102129 2.813156 2.475513 3.393302 8 H 3.393308 4.280971 3.842284 2.158008 2.381341 9 H 4.102132 5.195125 3.864000 3.473012 4.280757 10 H 2.814097 3.864858 2.254609 2.786239 3.843106 6 7 8 9 10 6 C 0.000000 7 C 1.334851 0.000000 8 H 1.105151 2.116050 0.000000 9 H 2.130294 1.097680 2.468419 0.000000 10 H 2.141219 1.097727 3.115032 1.851489 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 -1.504349 -0.507130 -0.037102 2 1 0 -2.597216 -0.441577 0.041262 3 1 0 -1.110025 -1.519637 -0.193425 4 6 0 -0.723473 0.572256 0.048366 5 1 0 -1.174111 1.570152 0.197730 6 6 0 0.723241 0.572106 -0.048319 7 6 0 1.504390 -0.506940 0.037065 8 1 0 1.174168 1.569957 -0.197707 9 1 0 2.597246 -0.440918 -0.041741 10 1 0 1.111079 -1.519728 0.193821 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8157533 5.8777700 4.6040785 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 70.0072007129 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\cis butadiene opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000023 0.000075 Ang= 0.01 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) = 0.487854860096E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-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 0.000075945 0.000025678 0.000054532 2 1 0.000002994 -0.000015450 -0.000008680 3 1 -0.000006702 0.000008560 -0.000021371 4 6 -0.000076900 -0.000001031 0.000021383 5 1 -0.000004868 -0.000002013 0.000001532 6 6 0.000101034 0.000005242 -0.000055936 7 6 -0.000049767 -0.000033066 0.000077238 8 1 -0.000032194 -0.000004357 -0.000035608 9 1 0.000003298 0.000025785 -0.000003607 10 1 -0.000012840 -0.000009349 -0.000029482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101034 RMS 0.000038181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078229 RMS 0.000027681 Search for a local minimum. Step number 10 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 4 5 6 7 8 9 10 DE= -1.35D-06 DEPred=-9.88D-07 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-02 DXNew= 2.4000D+00 1.4003D-01 Trust test= 1.36D+00 RLast= 4.67D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00051 0.01749 0.02011 0.02406 0.02633 Eigenvalues --- 0.03051 0.04860 0.14352 0.15680 0.16017 Eigenvalues --- 0.16079 0.16236 0.16487 0.21120 0.22235 Eigenvalues --- 0.32277 0.33589 0.33863 0.33876 0.34012 Eigenvalues --- 0.34491 0.48649 0.72564 0.75122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.82336197D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38376 -0.39088 -0.06268 0.07872 -0.00891 Iteration 1 RMS(Cart)= 0.00449133 RMS(Int)= 0.00000902 Iteration 2 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07422 0.00000 0.00007 -0.00001 0.00006 2.07428 R2 2.07448 -0.00001 -0.00014 0.00008 -0.00005 2.07443 R3 2.52273 -0.00008 -0.00011 0.00004 -0.00007 2.52266 R4 2.08828 0.00000 0.00002 0.00004 0.00006 2.08834 R5 2.73999 -0.00003 -0.00012 0.00000 -0.00012 2.73987 R6 2.52250 0.00007 0.00006 0.00009 0.00015 2.52265 R7 2.08843 -0.00003 -0.00001 -0.00008 -0.00009 2.08834 R8 2.07432 -0.00001 -0.00002 0.00000 -0.00002 2.07430 R9 2.07440 0.00001 -0.00002 0.00004 0.00002 2.07443 A1 2.00743 -0.00001 -0.00010 -0.00008 -0.00018 2.00725 A2 2.12886 -0.00001 -0.00025 0.00005 -0.00020 2.12865 A3 2.14689 0.00003 0.00036 0.00003 0.00038 2.14727 A4 2.09468 -0.00001 -0.00020 -0.00007 -0.00027 2.09441 A5 2.18865 0.00002 0.00049 -0.00006 0.00043 2.18908 A6 1.99983 -0.00001 -0.00029 0.00014 -0.00015 1.99967 A7 2.18917 -0.00005 0.00008 -0.00010 -0.00002 2.18915 A8 1.99988 -0.00001 0.00012 -0.00022 -0.00011 1.99977 A9 2.09411 0.00006 -0.00020 0.00032 0.00012 2.09423 A10 2.12870 0.00001 -0.00006 0.00004 -0.00002 2.12868 A11 2.14751 -0.00003 0.00000 -0.00012 -0.00012 2.14740 A12 2.00696 0.00003 0.00006 0.00008 0.00014 2.00710 D1 -0.00507 0.00001 0.00027 0.00020 0.00046 -0.00460 D2 -3.13838 0.00002 0.00039 -0.00003 0.00035 -3.13803 D3 3.13239 0.00000 0.00011 0.00024 0.00035 3.13274 D4 -0.00092 0.00000 0.00023 0.00000 0.00024 -0.00069 D5 -0.25311 0.00000 0.00671 0.00140 0.00811 -0.24501 D6 2.89636 0.00000 0.00650 0.00161 0.00810 2.90446 D7 2.89636 0.00000 0.00682 0.00118 0.00800 2.90436 D8 -0.23735 0.00001 0.00661 0.00139 0.00800 -0.22936 D9 -3.13876 0.00002 0.00062 0.00024 0.00086 -3.13790 D10 -0.00142 0.00002 0.00067 0.00007 0.00073 -0.00068 D11 -0.00544 0.00002 0.00085 0.00001 0.00086 -0.00458 D12 3.13191 0.00001 0.00090 -0.00016 0.00074 3.13264 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.013204 0.001800 NO RMS Displacement 0.004491 0.001200 NO Predicted change in Energy=-1.239503D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.794461 -0.270660 -0.101220 2 1 0 -4.215514 -0.042547 -1.088915 3 1 0 -4.492117 -0.742250 0.602990 4 6 0 -2.525272 0.005547 0.206869 5 1 0 -1.863670 0.473876 -0.544264 6 6 0 -1.891803 -0.266309 1.482393 7 6 0 -2.529903 -0.581923 2.611664 8 1 0 -0.789557 -0.187288 1.474308 9 1 0 -1.991871 -0.773632 3.549029 10 1 0 -3.622398 -0.665834 2.678345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097662 0.000000 3 H 1.097741 1.851658 0.000000 4 C 1.334934 2.130326 2.141167 0.000000 5 H 2.116264 2.468706 3.115107 1.105101 0.000000 6 C 2.475471 3.472942 2.785947 1.449879 2.157778 7 C 3.009275 4.102011 2.812607 2.475517 3.393886 8 H 3.393919 4.281149 3.843973 2.157844 2.380229 9 H 4.102028 5.195151 3.864112 3.472992 4.281094 10 H 2.812784 3.864263 2.251522 2.786151 3.844122 6 7 8 9 10 6 C 0.000000 7 C 1.334930 0.000000 8 H 1.105104 2.116157 0.000000 9 H 2.130346 1.097672 2.468568 0.000000 10 H 2.141233 1.097739 3.115076 1.851574 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 -1.504206 -0.507262 -0.035837 2 1 0 -2.597261 -0.441063 0.039732 3 1 0 -1.110020 -1.520574 -0.186999 4 6 0 -0.723454 0.572388 0.046818 5 1 0 -1.174611 1.570802 0.191301 6 6 0 0.723398 0.572374 -0.046837 7 6 0 1.504215 -0.507222 0.035829 8 1 0 1.174675 1.570748 -0.191247 9 1 0 2.597284 -0.440974 -0.039632 10 1 0 1.110221 -1.520606 0.187006 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8121351 5.8794317 4.6035764 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 70.0077546922 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\DIELS ALDER\cis butadiene opt AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000009 0.000029 Ang= 0.00 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) = 0.487853428750E-01 A.U. after 9 cycles NFock= 8 Conv=0.85D-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 0.000018683 0.000008915 0.000000261 2 1 -0.000002278 -0.000003545 0.000004452 3 1 -0.000001068 0.000001123 -0.000004471 4 6 -0.000013254 -0.000004869 -0.000017634 5 1 -0.000009339 -0.000002406 0.000002432 6 6 0.000011507 0.000001376 0.000040005 7 6 0.000001356 0.000003908 0.000003164 8 1 -0.000006678 -0.000002560 -0.000010195 9 1 -0.000000013 -0.000000858 -0.000008613 10 1 0.000001083 -0.000001085 -0.000009401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040005 RMS 0.000010296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016184 RMS 0.000006927 Search for a local minimum. Step number 11 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 4 5 6 7 8 9 10 11 DE= -1.43D-07 DEPred=-1.24D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.62D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00043 0.01763 0.02016 0.02375 0.02559 Eigenvalues --- 0.03074 0.04957 0.14077 0.15594 0.15990 Eigenvalues --- 0.16023 0.16104 0.16286 0.20346 0.22254 Eigenvalues --- 0.32426 0.33492 0.33866 0.33881 0.34065 Eigenvalues --- 0.34568 0.49637 0.73112 0.74602 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.10693223D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05091 -0.02927 -0.04353 0.02623 -0.00433 Iteration 1 RMS(Cart)= 0.00037698 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07428 0.00000 0.00001 -0.00001 -0.00001 2.07427 R2 2.07443 0.00000 0.00000 -0.00001 -0.00001 2.07442 R3 2.52266 -0.00002 -0.00001 -0.00003 -0.00003 2.52263 R4 2.08834 -0.00001 0.00001 -0.00003 -0.00002 2.08832 R5 2.73987 0.00002 0.00000 0.00004 0.00004 2.73991 R6 2.52265 -0.00001 -0.00001 -0.00001 -0.00002 2.52264 R7 2.08834 -0.00001 -0.00001 -0.00002 -0.00003 2.08832 R8 2.07430 -0.00001 0.00000 -0.00002 -0.00002 2.07428 R9 2.07443 0.00000 0.00000 0.00000 0.00000 2.07442 A1 2.00725 -0.00001 -0.00001 -0.00004 -0.00005 2.00721 A2 2.12865 0.00000 -0.00001 0.00002 0.00001 2.12866 A3 2.14727 0.00000 0.00003 0.00001 0.00004 2.14731 A4 2.09441 -0.00001 -0.00001 -0.00005 -0.00006 2.09435 A5 2.18908 0.00000 0.00002 0.00003 0.00004 2.18912 A6 1.99967 0.00000 -0.00001 0.00002 0.00002 1.99969 A7 2.18915 -0.00001 -0.00002 -0.00001 -0.00003 2.18912 A8 1.99977 -0.00001 0.00000 -0.00005 -0.00005 1.99972 A9 2.09423 0.00001 0.00002 0.00006 0.00008 2.09432 A10 2.12868 0.00000 0.00000 0.00000 0.00000 2.12868 A11 2.14740 -0.00001 -0.00002 -0.00004 -0.00006 2.14734 A12 2.00710 0.00001 0.00002 0.00004 0.00006 2.00716 D1 -0.00460 0.00000 0.00002 0.00004 0.00006 -0.00455 D2 -3.13803 0.00000 0.00004 0.00001 0.00005 -3.13798 D3 3.13274 0.00000 -0.00001 0.00000 -0.00001 3.13273 D4 -0.00069 0.00000 0.00001 -0.00003 -0.00002 -0.00071 D5 -0.24501 0.00000 0.00039 0.00038 0.00077 -0.24423 D6 2.90446 0.00000 0.00039 0.00013 0.00053 2.90499 D7 2.90436 0.00000 0.00041 0.00036 0.00077 2.90513 D8 -0.22936 0.00000 0.00042 0.00011 0.00052 -0.22883 D9 -3.13790 0.00000 0.00008 -0.00025 -0.00017 -3.13807 D10 -0.00068 0.00000 0.00007 -0.00007 0.00000 -0.00068 D11 -0.00458 0.00000 0.00008 0.00001 0.00009 -0.00449 D12 3.13264 0.00001 0.00007 0.00019 0.00026 3.13290 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001051 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-4.837078D-09 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) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3349 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1051 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4499 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3349 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1051 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0977 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.0072 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9628 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0296 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.0008 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.4248 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5729 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.4293 -DE/DX = 0.0 ! ! A8 A(4,6,8) 114.5783 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.9908 -DE/DX = 0.0 ! ! A10 A(6,7,9) 121.9644 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.0368 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9984 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.2638 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.7959 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.4928 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.0393 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -14.0378 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 166.4133 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 166.4077 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -13.1411 -DE/DX = 0.0 ! ! D9 D(4,6,7,9) -179.7886 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) -0.0391 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) -0.2623 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 179.4872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.794461 -0.270660 -0.101220 2 1 0 -4.215514 -0.042547 -1.088915 3 1 0 -4.492117 -0.742250 0.602990 4 6 0 -2.525272 0.005547 0.206869 5 1 0 -1.863670 0.473876 -0.544264 6 6 0 -1.891803 -0.266309 1.482393 7 6 0 -2.529903 -0.581923 2.611664 8 1 0 -0.789557 -0.187288 1.474308 9 1 0 -1.991871 -0.773632 3.549029 10 1 0 -3.622398 -0.665834 2.678345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097662 0.000000 3 H 1.097741 1.851658 0.000000 4 C 1.334934 2.130326 2.141167 0.000000 5 H 2.116264 2.468706 3.115107 1.105101 0.000000 6 C 2.475471 3.472942 2.785947 1.449879 2.157778 7 C 3.009275 4.102011 2.812607 2.475517 3.393886 8 H 3.393919 4.281149 3.843973 2.157844 2.380229 9 H 4.102028 5.195151 3.864112 3.472992 4.281094 10 H 2.812784 3.864263 2.251522 2.786151 3.844122 6 7 8 9 10 6 C 0.000000 7 C 1.334930 0.000000 8 H 1.105104 2.116157 0.000000 9 H 2.130346 1.097672 2.468568 0.000000 10 H 2.141233 1.097739 3.115076 1.851574 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 -1.504206 -0.507262 -0.035837 2 1 0 -2.597261 -0.441063 0.039732 3 1 0 -1.110020 -1.520574 -0.186999 4 6 0 -0.723454 0.572388 0.046818 5 1 0 -1.174611 1.570802 0.191301 6 6 0 0.723398 0.572374 -0.046837 7 6 0 1.504215 -0.507222 0.035829 8 1 0 1.174675 1.570748 -0.191247 9 1 0 2.597284 -0.440974 -0.039632 10 1 0 1.110221 -1.520606 0.187006 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8121351 5.8794317 4.6035764 ********************************************************************** 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 -- -1.32747 -1.12529 -0.88742 -0.70175 -0.61901 Alpha occ. eigenvalues -- -0.55058 -0.51615 -0.45259 -0.43704 -0.43595 Alpha occ. eigenvalues -- -0.34455 Alpha virt. eigenvalues -- 0.01796 0.08356 0.14490 0.14595 0.15714 Alpha virt. eigenvalues -- 0.16974 0.18687 0.18992 0.20824 0.21069 Alpha virt. eigenvalues -- 0.21956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.208329 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.887335 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887830 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136760 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.879727 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136763 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 4.208338 0.000000 0.000000 0.000000 8 H 0.000000 0.879736 0.000000 0.000000 9 H 0.000000 0.000000 0.887344 0.000000 10 H 0.000000 0.000000 0.000000 0.887838 Mulliken charges: 1 1 C -0.208329 2 H 0.112665 3 H 0.112170 4 C -0.136760 5 H 0.120273 6 C -0.136763 7 C -0.208338 8 H 0.120264 9 H 0.112656 10 H 0.112162 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016506 4 C -0.016487 6 C -0.016498 7 C 0.016480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0354 Z= 0.0001 Tot= 0.0354 N-N= 7.000775469218D+01 E-N=-1.117234766496D+02 KE=-1.339881498845D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RAM1|ZDO|C4H6|HS3911|12-Mar-2014|0 ||# opt am1 geom=connectivity||Title Card Required||0,1|C,-3.794460516 2,-0.2706596191,-0.1012203262|H,-4.2155137866,-0.0425473674,-1.0889151 849|H,-4.4921169956,-0.7422502749,0.6029901821|C,-2.5252715344,0.00554 70126,0.2068686015|H,-1.863669799,0.4738756119,-0.5442643487|C,-1.8918 030771,-0.2663087778,1.48239297|C,-2.5299033497,-0.5819225429,2.611664 4838|H,-0.7895571887,-0.1872875726,1.474307821|H,-1.9918713809,-0.7736 315778,3.549029172|H,-3.6223975817,-0.665834162,2.6783453994||Version= EM64W-G09RevD.01|State=1-A|HF=0.0487853|RMSD=8.513e-009|RMSF=1.030e-00 5|Dipole=-0.0122979,-0.003762,0.0053129|PG=C01 [X(C4H6)]||@ LORD, MAN... WERE YE BUT WHYLES WHERE I AM, THE GENTILES YE WAD NE'ER ENVY 'EM. IT'S TRUE, THEY NEEDNA STARVE OR SWEAT, THRO' WINTER'S CAULD OR SIMMER'S HEAT... THEY'VE NAE SAIR WARK TO CRAZE THEIR BANES, AND FILL AULD AGE WITH GRIPS AN' GRANES... BUT HUMAN BODIES ARE SIC FOOLS FOR A' THEIR COLLEGES AND SCHOOLS, THAT WHEN NAE REAL ILLS PERPLEX THEM, THEY MAK ENOW THEMSELVES TO VEX THEM, AN' AYE THE LESS THEY HAE TO STURT THEM, IN LIKE PROPORTION LESS WILL HURT THEM.... (ROBERT BURNS 'THE TWA DOGS') Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 16:48:00 2014.