Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9768. 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 02-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 diene optimise min.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 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=3900000,71=1,75=-5/1,2,3; 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=3900000,71=1,75=-5,135=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 1.67459 2.87382 0.04623 C 2.73035 3.30057 0.78095 C 3.19632 4.76498 0.68107 C 2.55061 5.62691 -0.14155 H 1.16477 3.55436 -0.60327 H 1.35083 1.85634 0.11563 H 3.24017 2.62003 1.43045 H 4.02989 5.10193 1.26118 H 2.87436 6.64439 -0.21094 H 1.71703 5.28997 -0.72165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,5) 1.07 estimate D2E/DX2 ! ! R3 R(1,6) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,7) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.3552 estimate D2E/DX2 ! ! R7 R(3,8) 1.07 estimate D2E/DX2 ! ! R8 R(4,9) 1.07 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,4,10) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0002 estimate D2E/DX2 ! ! D2 D(5,1,2,7) -179.9998 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -179.9999 estimate D2E/DX2 ! ! D4 D(6,1,2,7) 0.0001 estimate D2E/DX2 ! ! D5 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,3,8) 179.9999 estimate D2E/DX2 ! ! D7 D(7,2,3,4) 179.9999 estimate D2E/DX2 ! ! D8 D(7,2,3,8) -0.0002 estimate D2E/DX2 ! ! D9 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,10) 0.0 estimate D2E/DX2 ! ! D11 D(8,3,4,9) 0.0001 estimate D2E/DX2 ! ! D12 D(8,3,4,10) -179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.674589 2.873821 0.046230 2 6 0 2.730350 3.300572 0.780954 3 6 0 3.196316 4.764983 0.681072 4 6 0 2.550605 5.626913 -0.141546 5 1 0 1.164768 3.554358 -0.603271 6 1 0 1.350832 1.856340 0.115629 7 1 0 3.240172 2.620034 1.430453 8 1 0 4.029893 5.101926 1.261175 9 1 0 2.874361 6.644393 -0.210944 10 1 0 1.717027 5.289971 -0.721648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 C 2.509019 1.540000 0.000000 4 C 2.895200 2.509019 1.355200 0.000000 5 H 1.070000 2.105120 2.691159 2.535590 0.000000 6 H 1.070000 2.105120 3.490808 3.965200 1.853294 7 H 2.105120 1.070000 2.272510 3.462370 3.052261 8 H 3.462370 2.272510 1.070000 2.105120 3.752342 9 H 3.965200 3.490808 2.105120 1.070000 3.553160 10 H 2.535590 2.691159 2.105120 1.070000 1.825200 6 7 8 9 10 6 H 0.000000 7 H 2.425200 0.000000 8 H 4.361590 2.610000 0.000000 9 H 5.035200 4.361590 2.425200 0.000000 10 H 3.553160 3.752342 3.052261 1.853294 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 1.447600 -0.547698 0.000000 2 6 0 0.770000 0.625940 0.000000 3 6 0 -0.770000 0.625940 0.000000 4 6 0 -1.447600 -0.547698 0.000000 5 1 0 0.912600 -1.474345 -0.000002 6 1 0 2.517600 -0.547698 0.000001 7 1 0 1.305000 1.552587 -0.000001 8 1 0 -1.305000 1.552587 0.000001 9 1 0 -2.517600 -0.547698 0.000000 10 1 0 -0.912600 -1.474345 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204517 6.1325016 4.6432668 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 70.7741855311 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(RPM6) = 0.558669229244E-01 A.U. after 12 cycles NFock= 11 Conv=0.16D-08 -V/T= 1.0043 ********************************************************************** 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 -- -1.03039 -0.93471 -0.79724 -0.67835 -0.62927 Alpha occ. eigenvalues -- -0.54396 -0.52106 -0.46237 -0.44610 -0.42804 Alpha occ. eigenvalues -- -0.35268 Alpha virt. eigenvalues -- 0.01112 0.06528 0.14705 0.18984 0.20944 Alpha virt. eigenvalues -- 0.21605 0.21832 0.22617 0.23490 0.23693 Alpha virt. eigenvalues -- 0.24999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.332310 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.109057 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.109057 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.332310 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.845667 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850201 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.862765 0.000000 0.000000 0.000000 8 H 0.000000 0.862765 0.000000 0.000000 9 H 0.000000 0.000000 0.850201 0.000000 10 H 0.000000 0.000000 0.000000 0.845667 Mulliken charges: 1 1 C -0.332310 2 C -0.109057 3 C -0.109057 4 C -0.332310 5 H 0.154333 6 H 0.149799 7 H 0.137235 8 H 0.137235 9 H 0.149799 10 H 0.154333 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028178 2 C 0.028178 3 C 0.028178 4 C -0.028178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1363 Z= 0.0000 Tot= 0.1363 N-N= 7.077418553106D+01 E-N=-1.146937794839D+02 KE=-1.309452847093D+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 0.028273851 0.007397174 0.021016158 2 6 -0.009239500 0.037006269 -0.019972067 3 6 -0.029626844 -0.027065597 -0.015601902 4 6 0.019664865 -0.019658252 0.022861620 5 1 -0.007914710 -0.002479752 -0.005747012 6 1 -0.005998190 -0.002669721 -0.004092752 7 1 0.008067309 0.002194887 0.005968624 8 1 0.005561461 -0.005680656 0.006505674 9 1 -0.003524244 0.005105232 -0.004623054 10 1 -0.005263997 0.005850415 -0.006315289 ------------------------------------------------------------------- Cartesian Forces: Max 0.037006269 RMS 0.015092433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043588340 RMS 0.010909952 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.40153916D-02 EMin= 2.36824151D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08684577 RMS(Int)= 0.00323284 Iteration 2 RMS(Cart)= 0.00365166 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.01795 0.00000 -0.03245 -0.03245 2.52851 R2 2.02201 0.00568 0.00000 0.01471 0.01471 2.03672 R3 2.02201 0.00409 0.00000 0.01058 0.01058 2.03259 R4 2.91018 -0.04359 0.00000 -0.14568 -0.14568 2.76450 R5 2.02201 0.00607 0.00000 0.01571 0.01571 2.03772 R6 2.56096 -0.01795 0.00000 -0.03245 -0.03245 2.52851 R7 2.02201 0.00607 0.00000 0.01571 0.01571 2.03772 R8 2.02201 0.00409 0.00000 0.01058 0.01058 2.03259 R9 2.02201 0.00568 0.00000 0.01471 0.01471 2.03672 A1 2.09440 0.00681 0.00000 0.03915 0.03915 2.13355 A2 2.09440 0.00323 0.00000 0.01858 0.01858 2.11298 A3 2.09440 -0.01005 0.00000 -0.05774 -0.05774 2.03666 A4 2.09440 0.01432 0.00000 0.06119 0.06119 2.15558 A5 2.09440 0.00122 0.00000 0.01755 0.01755 2.11195 A6 2.09440 -0.01554 0.00000 -0.07874 -0.07874 2.01566 A7 2.09440 0.01432 0.00000 0.06119 0.06119 2.15558 A8 2.09440 -0.01554 0.00000 -0.07874 -0.07874 2.01566 A9 2.09440 0.00122 0.00000 0.01755 0.01755 2.11195 A10 2.09440 0.00323 0.00000 0.01858 0.01858 2.11298 A11 2.09440 0.00681 0.00000 0.03915 0.03915 2.13355 A12 2.09440 -0.01005 0.00000 -0.05774 -0.05774 2.03666 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.043588 0.000450 NO RMS Force 0.010910 0.000300 NO Maximum Displacement 0.220342 0.001800 NO RMS Displacement 0.087476 0.001200 NO Predicted change in Energy=-7.395962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.679300 2.849506 0.058224 2 6 0 2.711518 3.345025 0.750542 3 6 0 3.154158 4.736129 0.655661 4 6 0 2.568916 5.645340 -0.132468 5 1 0 1.100932 3.452645 -0.622461 6 1 0 1.387350 1.819136 0.158315 7 1 0 3.276677 2.723308 1.426433 8 1 0 4.000126 4.996929 1.271362 9 1 0 2.927276 6.658724 -0.171773 10 1 0 1.722659 5.406570 -0.755731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338028 0.000000 3 C 2.468094 1.462909 0.000000 4 C 2.940148 2.468094 1.338028 0.000000 5 H 1.077784 2.119129 2.738004 2.683837 0.000000 6 H 1.075600 2.105349 3.446421 4.015033 1.833030 7 H 2.107021 1.078316 2.158830 3.386645 3.076323 8 H 3.386645 2.158830 1.078316 2.107021 3.791663 9 H 4.015033 3.446421 2.105349 1.075600 3.717203 10 H 2.683837 2.738004 2.119129 1.077784 2.054782 6 7 8 9 10 6 H 0.000000 7 H 2.448512 0.000000 8 H 4.261906 2.390978 0.000000 9 H 5.089396 4.261906 2.448512 0.000000 10 H 3.717203 3.791663 3.076323 1.833030 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 1.470074 -0.523088 0.000000 2 6 0 0.731455 0.592601 0.000000 3 6 0 -0.731455 0.592601 0.000000 4 6 0 -1.470074 -0.523088 0.000000 5 1 0 1.027391 -1.505763 0.000000 6 1 0 2.544698 -0.477279 0.000001 7 1 0 1.195489 1.565965 -0.000001 8 1 0 -1.195489 1.565965 0.000001 9 1 0 -2.544698 -0.477279 0.000000 10 1 0 -1.027391 -1.505763 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2519406 6.1059648 4.6914819 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 71.0490875636 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 diene optimise min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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(RPM6) = 0.480177286717E-01 A.U. after 11 cycles NFock= 10 Conv=0.59D-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 0.005077888 -0.000468715 0.004371899 2 6 -0.004912136 0.000583976 -0.004272509 3 6 -0.004516406 0.001827518 -0.004357374 4 6 0.004589463 -0.002003860 0.004476549 5 1 -0.003089884 -0.002353628 -0.001783112 6 1 -0.003815334 -0.001767362 -0.002580375 7 1 0.004157960 -0.004107184 0.004817478 8 1 0.005949180 0.001522127 0.004433517 9 1 -0.002201028 0.003306139 -0.002926363 10 1 -0.001239702 0.003460987 -0.002179710 ------------------------------------------------------------------- Cartesian Forces: Max 0.005949180 RMS 0.003538487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008531690 RMS 0.003653403 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= -7.85D-03 DEPred=-7.40D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D-01 7.0616D-01 Trust test= 1.06D+00 RLast= 2.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01522 0.01522 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12859 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16359 0.19950 0.22000 Eigenvalues --- 0.33461 0.36990 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39217 0.53930 0.57558 RFO step: Lambda=-1.91613323D-03 EMin= 2.36824151D-03 Quartic linear search produced a step of 0.07292. Iteration 1 RMS(Cart)= 0.06082027 RMS(Int)= 0.00099808 Iteration 2 RMS(Cart)= 0.00114764 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52851 0.00311 -0.00237 0.00435 0.00198 2.53049 R2 2.03672 0.00147 0.00107 0.00497 0.00604 2.04276 R3 2.03259 0.00249 0.00077 0.00768 0.00845 2.04104 R4 2.76450 0.00853 -0.01062 0.02463 0.01401 2.77851 R5 2.03772 0.00757 0.00115 0.02249 0.02363 2.06135 R6 2.52851 0.00311 -0.00237 0.00435 0.00198 2.53049 R7 2.03772 0.00757 0.00115 0.02249 0.02363 2.06135 R8 2.03259 0.00249 0.00077 0.00768 0.00845 2.04104 R9 2.03672 0.00147 0.00107 0.00497 0.00604 2.04276 A1 2.13355 0.00256 0.00285 0.01851 0.02137 2.15491 A2 2.11298 0.00305 0.00136 0.02089 0.02225 2.13523 A3 2.03666 -0.00561 -0.00421 -0.03940 -0.04361 1.99304 A4 2.15558 0.00638 0.00446 0.03358 0.03804 2.19363 A5 2.11195 -0.00285 0.00128 -0.01268 -0.01140 2.10055 A6 2.01566 -0.00352 -0.00574 -0.02090 -0.02664 1.98901 A7 2.15558 0.00638 0.00446 0.03358 0.03804 2.19363 A8 2.01566 -0.00352 -0.00574 -0.02090 -0.02664 1.98901 A9 2.11195 -0.00285 0.00128 -0.01268 -0.01140 2.10055 A10 2.11298 0.00305 0.00136 0.02089 0.02225 2.13523 A11 2.13355 0.00256 0.00285 0.01851 0.02137 2.15491 A12 2.03666 -0.00561 -0.00421 -0.03940 -0.04361 1.99304 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.008532 0.000450 NO RMS Force 0.003653 0.000300 NO Maximum Displacement 0.193895 0.001800 NO RMS Displacement 0.061164 0.001200 NO Predicted change in Energy=-1.040651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.671544 2.803963 0.066923 2 6 0 2.696293 3.345107 0.737874 3 6 0 3.141177 4.743262 0.642512 4 6 0 2.589130 5.687696 -0.129765 5 1 0 1.055668 3.357065 -0.628272 6 1 0 1.390992 1.766969 0.178678 7 1 0 3.284805 2.739029 1.427957 8 1 0 3.997780 4.979730 1.275130 9 1 0 2.961069 6.701317 -0.157873 10 1 0 1.740456 5.509175 -0.775060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339076 0.000000 3 C 2.500401 1.470324 0.000000 4 C 3.032585 2.500401 1.339076 0.000000 5 H 1.080982 2.134983 2.808164 2.834053 0.000000 6 H 1.080072 2.122977 3.483764 4.111299 1.814392 7 H 2.111692 1.090822 2.157430 3.406626 3.095012 8 H 3.406626 2.157430 1.090822 2.111692 3.861607 9 H 4.111299 3.483764 2.122977 1.080072 3.877609 10 H 2.834053 2.808164 2.134983 1.080982 2.263197 6 7 8 9 10 6 H 0.000000 7 H 2.468223 0.000000 8 H 4.280115 2.356360 0.000000 9 H 5.189046 4.280115 2.468223 0.000000 10 H 3.877609 3.861607 3.095012 1.814392 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 1.516292 -0.510874 0.000000 2 6 0 0.735162 0.576765 0.000000 3 6 0 -0.735162 0.576765 0.000000 4 6 0 -1.516292 -0.510874 0.000000 5 1 0 1.131598 -1.521088 0.000001 6 1 0 2.594523 -0.447836 0.000000 7 1 0 1.178180 1.573574 -0.000001 8 1 0 -1.178180 1.573574 0.000001 9 1 0 -2.594523 -0.447836 0.000001 10 1 0 -1.131598 -1.521088 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8016664 5.8024181 4.5368960 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 70.6295441814 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 diene optimise min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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(RPM6) = 0.470247274700E-01 A.U. after 11 cycles NFock= 10 Conv=0.22D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004553726 0.003155946 0.002731780 2 6 -0.003704020 0.001007135 -0.003410171 3 6 -0.003739246 0.000896597 -0.003402573 4 6 0.002011013 -0.004834981 0.003276862 5 1 -0.000121571 -0.000917193 0.000203963 6 1 -0.000865967 0.000171151 -0.000775867 7 1 0.000810927 -0.001301720 0.001106002 8 1 0.001454948 0.000722187 0.000967930 9 1 -0.000836328 0.000264236 -0.000782237 10 1 0.000436517 0.000836641 0.000084310 ------------------------------------------------------------------- Cartesian Forces: Max 0.004834981 RMS 0.002166048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004785186 RMS 0.001488345 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.93D-04 DEPred=-1.04D-03 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.4853D-01 3.2614D-01 Trust test= 9.54D-01 RLast= 1.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01529 0.01529 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10580 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16512 0.22000 0.22529 Eigenvalues --- 0.33187 0.37104 0.37230 0.37230 0.37230 Eigenvalues --- 0.37268 0.38162 0.53930 0.63002 RFO step: Lambda=-2.09781122D-04 EMin= 2.36824151D-03 Quartic linear search produced a step of 0.00238. Iteration 1 RMS(Cart)= 0.00763970 RMS(Int)= 0.00004012 Iteration 2 RMS(Cart)= 0.00003704 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53049 -0.00479 0.00000 -0.00902 -0.00901 2.52147 R2 2.04276 -0.00053 0.00001 -0.00063 -0.00062 2.04214 R3 2.04104 -0.00002 0.00002 0.00109 0.00111 2.04215 R4 2.77851 -0.00222 0.00003 -0.00658 -0.00655 2.77196 R5 2.06135 0.00186 0.00006 0.00833 0.00838 2.06974 R6 2.53049 -0.00479 0.00000 -0.00902 -0.00901 2.52147 R7 2.06135 0.00186 0.00006 0.00833 0.00838 2.06974 R8 2.04104 -0.00002 0.00002 0.00109 0.00111 2.04215 R9 2.04276 -0.00053 0.00001 -0.00063 -0.00062 2.04214 A1 2.15491 0.00027 0.00005 0.00460 0.00465 2.15956 A2 2.13523 0.00106 0.00005 0.00983 0.00988 2.14511 A3 1.99304 -0.00133 -0.00010 -0.01443 -0.01453 1.97851 A4 2.19363 -0.00167 0.00009 -0.00271 -0.00262 2.19100 A5 2.10055 0.00049 -0.00003 0.00017 0.00015 2.10069 A6 1.98901 0.00119 -0.00006 0.00254 0.00248 1.99149 A7 2.19363 -0.00167 0.00009 -0.00271 -0.00262 2.19100 A8 1.98901 0.00119 -0.00006 0.00254 0.00248 1.99149 A9 2.10055 0.00049 -0.00003 0.00017 0.00015 2.10069 A10 2.13523 0.00106 0.00005 0.00983 0.00988 2.14511 A11 2.15491 0.00027 0.00005 0.00460 0.00465 2.15956 A12 1.99304 -0.00133 -0.00010 -0.01443 -0.01453 1.97851 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004785 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 0.017892 0.001800 NO RMS Displacement 0.007652 0.001200 NO Predicted change in Energy=-1.049592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.675896 2.810419 0.068390 2 6 0 2.697611 3.346552 0.738488 3 6 0 3.141446 4.741411 0.643351 4 6 0 2.589027 5.680153 -0.127343 5 1 0 1.059021 3.361550 -0.626978 6 1 0 1.385197 1.774691 0.171299 7 1 0 3.286966 2.735857 1.430806 8 1 0 4.001482 4.981402 1.277648 9 1 0 2.951602 6.697497 -0.164464 10 1 0 1.740666 5.503778 -0.773092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334306 0.000000 3 C 2.491415 1.466858 0.000000 4 C 3.017863 2.491415 1.334306 0.000000 5 H 1.080655 2.133002 2.802542 2.822494 0.000000 6 H 1.080661 2.124825 3.479751 4.097685 1.806034 7 H 2.111228 1.095259 2.159516 3.403502 3.096724 8 H 3.403502 2.159516 1.095259 2.111228 3.861295 9 H 4.097685 3.479751 2.124825 1.080661 3.863201 10 H 2.822494 2.802542 2.133002 1.080655 2.252805 6 7 8 9 10 6 H 0.000000 7 H 2.475262 0.000000 8 H 4.283918 2.361454 0.000000 9 H 5.176908 4.283918 2.475262 0.000000 10 H 3.863201 3.861295 3.096724 1.806034 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 1.508931 -0.509285 0.000000 2 6 0 0.733429 0.576518 0.000000 3 6 0 -0.733429 0.576518 0.000000 4 6 0 -1.508931 -0.509285 0.000000 5 1 0 1.126402 -1.519972 0.000001 6 1 0 2.588454 -0.459706 0.000000 7 1 0 1.180727 1.576276 -0.000001 8 1 0 -1.180727 1.576276 0.000001 9 1 0 -2.588454 -0.459706 0.000000 10 1 0 -1.126402 -1.519972 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8138156 5.8474319 4.5649541 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 70.7023973974 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 diene optimise min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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(RPM6) = 0.469255163986E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-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 -0.000788420 -0.000330339 -0.000544778 2 6 0.000951307 -0.000587918 0.000985316 3 6 0.001154158 0.000049412 0.000941784 4 6 -0.000475320 0.000653559 -0.000611918 5 1 -0.000160714 -0.000177289 -0.000074520 6 1 -0.000199807 0.000135511 -0.000210953 7 1 -0.000149366 -0.000130444 -0.000080671 8 1 -0.000050138 0.000181471 -0.000101922 9 1 -0.000249496 -0.000020595 -0.000200287 10 1 -0.000032205 0.000226632 -0.000102053 ------------------------------------------------------------------- Cartesian Forces: Max 0.001154158 RMS 0.000480307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001446253 RMS 0.000470664 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.92D-05 DEPred=-1.05D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 8.4853D-01 9.6568D-02 Trust test= 9.45D-01 RLast= 3.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01528 0.01528 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09766 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16137 0.21727 0.22000 Eigenvalues --- 0.33854 0.36561 0.37230 0.37230 0.37230 Eigenvalues --- 0.37265 0.37399 0.53930 0.75437 RFO step: Lambda=-1.73101251D-05 EMin= 2.36824151D-03 Quartic linear search produced a step of -0.05344. Iteration 1 RMS(Cart)= 0.00436219 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52147 0.00145 0.00048 0.00130 0.00178 2.52325 R2 2.04214 0.00005 0.00003 0.00000 0.00003 2.04218 R3 2.04215 -0.00010 -0.00006 -0.00023 -0.00029 2.04187 R4 2.77196 0.00115 0.00035 0.00207 0.00242 2.77438 R5 2.06974 -0.00006 -0.00045 0.00043 -0.00002 2.06972 R6 2.52147 0.00145 0.00048 0.00130 0.00178 2.52325 R7 2.06974 -0.00006 -0.00045 0.00043 -0.00002 2.06972 R8 2.04215 -0.00010 -0.00006 -0.00023 -0.00029 2.04187 R9 2.04214 0.00005 0.00003 0.00000 0.00003 2.04218 A1 2.15956 0.00013 -0.00025 0.00106 0.00081 2.16038 A2 2.14511 0.00025 -0.00053 0.00224 0.00171 2.14682 A3 1.97851 -0.00038 0.00078 -0.00330 -0.00252 1.97599 A4 2.19100 -0.00062 0.00014 -0.00334 -0.00320 2.18780 A5 2.10069 0.00010 -0.00001 0.00041 0.00041 2.10110 A6 1.99149 0.00052 -0.00013 0.00293 0.00280 1.99429 A7 2.19100 -0.00062 0.00014 -0.00334 -0.00320 2.18780 A8 1.99149 0.00052 -0.00013 0.00293 0.00280 1.99429 A9 2.10069 0.00010 -0.00001 0.00041 0.00041 2.10110 A10 2.14511 0.00025 -0.00053 0.00224 0.00171 2.14682 A11 2.15956 0.00013 -0.00025 0.00106 0.00081 2.16038 A12 1.97851 -0.00038 0.00078 -0.00330 -0.00252 1.97599 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.001446 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.008773 0.001800 NO RMS Displacement 0.004367 0.001200 NO Predicted change in Energy=-8.962884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676473 2.812635 0.068133 2 6 0 2.699653 3.345372 0.740575 3 6 0 3.143875 4.741448 0.645355 4 6 0 2.588213 5.677997 -0.127302 5 1 0 1.060986 3.365904 -0.626794 6 1 0 1.381898 1.777818 0.167521 7 1 0 3.287245 2.732257 1.432234 8 1 0 4.003838 4.984328 1.278632 9 1 0 2.946959 6.696402 -0.167955 10 1 0 1.739772 5.499150 -0.772296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335247 0.000000 3 C 2.491339 1.468138 0.000000 4 C 3.013264 2.491339 1.335247 0.000000 5 H 1.080673 2.134327 2.801591 2.815615 0.000000 6 H 1.080509 2.126522 3.480803 4.093106 1.804422 7 H 2.112302 1.095247 2.162540 3.405611 3.097957 8 H 3.405611 2.162540 1.095247 2.112302 3.861389 9 H 4.093106 3.480803 2.126522 1.080509 3.854821 10 H 2.815615 2.801591 2.134327 1.080673 2.243359 6 7 8 9 10 6 H 0.000000 7 H 2.478065 0.000000 8 H 4.288455 2.368316 0.000000 9 H 5.172468 4.288455 2.478065 0.000000 10 H 3.854821 3.861389 3.097957 1.804422 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 1.506632 -0.510421 0.000000 2 6 0 0.734069 0.578629 0.000000 3 6 0 -0.734069 0.578629 0.000000 4 6 0 -1.506632 -0.510421 0.000000 5 1 0 1.121680 -1.520207 0.000001 6 1 0 2.586234 -0.466158 0.000000 7 1 0 1.184158 1.577121 -0.000001 8 1 0 -1.184158 1.577121 0.000001 9 1 0 -2.586234 -0.466158 0.000000 10 1 0 -1.121680 -1.520207 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7243517 5.8590958 4.5677282 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 70.6961511511 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 diene optimise min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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(RPM6) = 0.469150804671E-01 A.U. after 9 cycles NFock= 8 Conv=0.13D-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 0.000047355 0.000006231 0.000037236 2 6 0.000208998 -0.000215586 0.000245148 3 6 0.000304369 0.000084285 0.000224745 4 6 0.000036546 -0.000027690 0.000039567 5 1 -0.000053556 -0.000056968 -0.000025523 6 1 -0.000039400 0.000087457 -0.000061775 7 1 -0.000184741 0.000111748 -0.000190522 8 1 -0.000222686 -0.000007543 -0.000182400 9 1 -0.000084926 -0.000055659 -0.000052028 10 1 -0.000011961 0.000073724 -0.000034447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000304369 RMS 0.000130798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281985 RMS 0.000095070 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.04D-05 DEPred=-8.96D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.29D-03 DXNew= 8.4853D-01 2.4882D-02 Trust test= 1.16D+00 RLast= 8.29D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01527 0.01527 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09309 0.15210 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.18972 0.22000 Eigenvalues --- 0.33967 0.37118 0.37230 0.37230 0.37230 Eigenvalues --- 0.37259 0.39300 0.53930 0.78413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.43585047D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19651 -0.19651 Iteration 1 RMS(Cart)= 0.00136515 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52325 0.00005 0.00035 -0.00024 0.00011 2.52336 R2 2.04218 0.00002 0.00001 0.00004 0.00004 2.04222 R3 2.04187 -0.00008 -0.00006 -0.00021 -0.00027 2.04160 R4 2.77438 0.00007 0.00048 -0.00007 0.00040 2.77478 R5 2.06972 -0.00028 0.00000 -0.00086 -0.00086 2.06886 R6 2.52325 0.00005 0.00035 -0.00024 0.00011 2.52336 R7 2.06972 -0.00028 0.00000 -0.00086 -0.00086 2.06886 R8 2.04187 -0.00008 -0.00006 -0.00021 -0.00027 2.04160 R9 2.04218 0.00002 0.00001 0.00004 0.00004 2.04222 A1 2.16038 0.00005 0.00016 0.00029 0.00045 2.16082 A2 2.14682 0.00006 0.00034 0.00023 0.00057 2.14739 A3 1.97599 -0.00011 -0.00050 -0.00052 -0.00102 1.97497 A4 2.18780 -0.00015 -0.00063 -0.00037 -0.00100 2.18680 A5 2.10110 0.00001 0.00008 -0.00011 -0.00003 2.10107 A6 1.99429 0.00013 0.00055 0.00048 0.00103 1.99532 A7 2.18780 -0.00015 -0.00063 -0.00037 -0.00100 2.18680 A8 1.99429 0.00013 0.00055 0.00048 0.00103 1.99532 A9 2.10110 0.00001 0.00008 -0.00011 -0.00003 2.10107 A10 2.14682 0.00006 0.00034 0.00023 0.00057 2.14739 A11 2.16038 0.00005 0.00016 0.00029 0.00045 2.16082 A12 1.97599 -0.00011 -0.00050 -0.00052 -0.00102 1.97497 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.002836 0.001800 NO RMS Displacement 0.001365 0.001200 NO Predicted change in Energy=-7.383491D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676868 2.813509 0.068170 2 6 0 2.700323 3.345091 0.741225 3 6 0 3.144609 4.741369 0.645992 4 6 0 2.588034 5.677069 -0.127142 5 1 0 1.061690 3.367279 -0.626666 6 1 0 1.381083 1.779075 0.166426 7 1 0 3.287026 2.731341 1.432356 8 1 0 4.004190 4.985209 1.278632 9 1 0 2.945528 6.695719 -0.168917 10 1 0 1.739562 5.497649 -0.771972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335307 0.000000 3 C 2.490942 1.468351 0.000000 4 C 3.011370 2.490942 1.335307 0.000000 5 H 1.080696 2.134652 2.801131 2.813251 0.000000 6 H 1.080368 2.126780 3.480689 4.091121 1.803719 7 H 2.111957 1.094792 2.163068 3.405573 3.097759 8 H 3.405573 2.163068 1.094792 2.111957 3.860850 9 H 4.091121 3.480689 2.126780 1.080368 3.851869 10 H 2.813251 2.801131 2.134652 1.080696 2.240335 6 7 8 9 10 6 H 0.000000 7 H 2.478307 0.000000 8 H 4.289171 2.370206 0.000000 9 H 5.170429 4.289171 2.478307 0.000000 10 H 3.851869 3.860850 3.097759 1.803719 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 1.505685 -0.510645 0.000000 2 6 0 0.734175 0.579225 0.000000 3 6 0 -0.734175 0.579225 0.000001 4 6 0 -1.505685 -0.510645 0.000000 5 1 0 1.120168 -1.520239 0.000002 6 1 0 2.585214 -0.468080 0.000000 7 1 0 1.185103 1.576839 -0.000002 8 1 0 -1.185103 1.576839 0.000001 9 1 0 -2.585214 -0.468080 0.000000 10 1 0 -1.120168 -1.520239 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7040083 5.8643774 4.5699472 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 70.7005873029 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 diene optimise min.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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(RPM6) = 0.469142394856E-01 A.U. after 8 cycles NFock= 7 Conv=0.56D-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 0.000036352 0.000009650 0.000026993 2 6 0.000051648 -0.000033850 0.000054182 3 6 0.000063851 0.000004308 0.000051512 4 6 0.000025227 -0.000025401 0.000029355 5 1 -0.000019318 -0.000008932 -0.000013078 6 1 -0.000009728 0.000009035 -0.000011091 7 1 -0.000047205 0.000061080 -0.000059509 8 1 -0.000076066 -0.000029550 -0.000053303 9 1 -0.000013596 -0.000003069 -0.000010246 10 1 -0.000011166 0.000016729 -0.000014814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076066 RMS 0.000035885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097107 RMS 0.000026586 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.41D-07 DEPred=-7.38D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.01D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01526 0.01526 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.08808 0.15700 0.16000 Eigenvalues --- 0.16000 0.16000 0.16172 0.18630 0.22000 Eigenvalues --- 0.32357 0.37108 0.37230 0.37230 0.37230 Eigenvalues --- 0.37317 0.37587 0.53930 0.78548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.26986210D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27751 -0.32771 0.05020 Iteration 1 RMS(Cart)= 0.00010694 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52336 -0.00001 -0.00006 0.00006 0.00000 2.52337 R2 2.04222 0.00001 0.00001 0.00004 0.00005 2.04227 R3 2.04160 -0.00001 -0.00006 0.00003 -0.00003 2.04157 R4 2.77478 -0.00004 -0.00001 -0.00006 -0.00007 2.77471 R5 2.06886 -0.00010 -0.00024 -0.00009 -0.00033 2.06853 R6 2.52336 -0.00001 -0.00006 0.00006 0.00000 2.52337 R7 2.06886 -0.00010 -0.00024 -0.00009 -0.00033 2.06853 R8 2.04160 -0.00001 -0.00006 0.00003 -0.00003 2.04157 R9 2.04222 0.00001 0.00001 0.00004 0.00005 2.04227 A1 2.16082 0.00002 0.00008 0.00007 0.00016 2.16098 A2 2.14739 0.00001 0.00007 0.00004 0.00012 2.14751 A3 1.97497 -0.00002 -0.00016 -0.00012 -0.00027 1.97470 A4 2.18680 0.00000 -0.00012 0.00006 -0.00005 2.18675 A5 2.10107 0.00001 -0.00003 0.00008 0.00005 2.10112 A6 1.99532 -0.00001 0.00014 -0.00015 0.00000 1.99532 A7 2.18680 0.00000 -0.00012 0.00006 -0.00005 2.18675 A8 1.99532 -0.00001 0.00014 -0.00015 0.00000 1.99532 A9 2.10107 0.00001 -0.00003 0.00008 0.00005 2.10112 A10 2.14739 0.00001 0.00007 0.00004 0.00012 2.14751 A11 2.16082 0.00002 0.00008 0.00007 0.00016 2.16098 A12 1.97497 -0.00002 -0.00016 -0.00012 -0.00027 1.97470 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000208 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-4.173046D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0804 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4684 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0948 -DE/DX = -0.0001 ! ! R6 R(3,4) 1.3353 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0948 -DE/DX = -0.0001 ! ! R8 R(4,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,5) 123.8061 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.0364 -DE/DX = 0.0 ! ! A3 A(5,1,6) 113.1575 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.2943 -DE/DX = 0.0 ! ! A5 A(1,2,7) 120.3824 -DE/DX = 0.0 ! ! A6 A(3,2,7) 114.3233 -DE/DX = 0.0 ! ! A7 A(2,3,4) 125.2943 -DE/DX = 0.0 ! ! A8 A(2,3,8) 114.3233 -DE/DX = 0.0 ! ! A9 A(4,3,8) 120.3824 -DE/DX = 0.0 ! ! A10 A(3,4,9) 123.0364 -DE/DX = 0.0 ! ! A11 A(3,4,10) 123.8061 -DE/DX = 0.0 ! ! A12 A(9,4,10) 113.1575 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -0.0001 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 179.9999 -DE/DX = 0.0 ! ! D7 D(7,2,3,4) 179.9999 -DE/DX = 0.0 ! ! D8 D(7,2,3,8) -0.0001 -DE/DX = 0.0 ! ! D9 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,3,4,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,3,4,10) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.676868 2.813509 0.068170 2 6 0 2.700323 3.345091 0.741225 3 6 0 3.144609 4.741369 0.645992 4 6 0 2.588034 5.677069 -0.127142 5 1 0 1.061690 3.367279 -0.626666 6 1 0 1.381083 1.779075 0.166426 7 1 0 3.287026 2.731341 1.432356 8 1 0 4.004190 4.985209 1.278632 9 1 0 2.945528 6.695719 -0.168917 10 1 0 1.739562 5.497649 -0.771972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335307 0.000000 3 C 2.490942 1.468351 0.000000 4 C 3.011370 2.490942 1.335307 0.000000 5 H 1.080696 2.134652 2.801131 2.813251 0.000000 6 H 1.080368 2.126780 3.480689 4.091121 1.803719 7 H 2.111957 1.094792 2.163068 3.405573 3.097759 8 H 3.405573 2.163068 1.094792 2.111957 3.860850 9 H 4.091121 3.480689 2.126780 1.080368 3.851869 10 H 2.813251 2.801131 2.134652 1.080696 2.240335 6 7 8 9 10 6 H 0.000000 7 H 2.478307 0.000000 8 H 4.289171 2.370206 0.000000 9 H 5.170429 4.289171 2.478307 0.000000 10 H 3.851869 3.860850 3.097759 1.803719 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 1.505685 -0.510645 0.000000 2 6 0 0.734175 0.579225 0.000000 3 6 0 -0.734175 0.579225 0.000001 4 6 0 -1.505685 -0.510645 0.000000 5 1 0 1.120168 -1.520239 0.000002 6 1 0 2.585214 -0.468080 0.000000 7 1 0 1.185103 1.576839 -0.000002 8 1 0 -1.185103 1.576839 0.000001 9 1 0 -2.585214 -0.468080 0.000000 10 1 0 -1.120168 -1.520239 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7040083 5.8643774 4.5699472 ********************************************************************** 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 -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323740 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113730 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113730 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.323740 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848475 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851730 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.862325 0.000000 0.000000 0.000000 8 H 0.000000 0.862325 0.000000 0.000000 9 H 0.000000 0.000000 0.851730 0.000000 10 H 0.000000 0.000000 0.000000 0.848475 Mulliken charges: 1 1 C -0.323740 2 C -0.113730 3 C -0.113730 4 C -0.323740 5 H 0.151525 6 H 0.148270 7 H 0.137675 8 H 0.137675 9 H 0.148270 10 H 0.151525 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023946 2 C 0.023946 3 C 0.023946 4 C -0.023946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0732 Z= 0.0000 Tot= 0.0732 N-N= 7.070058730285D+01 E-N=-1.145166582019D+02 KE=-1.311494736694D+01 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RPM6|ZDO|C4H6|SW4913|02-Feb-2017|0 ||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Requ ired||0,1|C,1.6768675664,2.8135086552,0.0681698433|C,2.7003231781,3.34 50907791,0.7412252004|C,3.1446093127,4.7413693929,0.6459918318|C,2.588 0342401,5.6770687824,-0.1271415966|H,1.0616895268,3.3672792286,-0.6266 663932|H,1.3810833035,1.7790749788,0.1664262831|H,3.287025748,2.731341 4862,1.432355861|H,4.0041898989,4.9852093861,1.278631511|H,2.945527598 8,6.6957193788,-0.168916588|H,1.7395618198,5.4976494404,-0.7719722067| |Version=EM64W-G09RevD.01|State=1-A|HF=0.0469142|RMSD=5.601e-009|RMSF= 3.588e-005|Dipole=0.0208708,-0.005338,0.0191026|PG=C01 [X(C4H6)]||@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 16:54:31 2017.