Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4824. 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 07-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Di els-Alder\PSRWCISBUTADIENE1.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 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=700000,71=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=700000,71=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; ----------------- PSRWCISBUTADIENE1 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.4476 0. -0.5477 H -0.9126 0. -1.47434 H -2.5176 0. -0.5477 C -0.77 0. 0.62594 H -1.305 0. 1.55259 C 0.77 0. 0.62594 H 1.305 0. 1.55259 C 1.4476 0. -0.5477 H 0.9126 0. -1.47434 H 2.5176 0. -0.5477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447600 0.000000 -0.547698 2 1 0 -0.912600 0.000000 -1.474345 3 1 0 -2.517600 0.000000 -0.547698 4 6 0 -0.770000 0.000000 0.625940 5 1 0 -1.305000 0.000000 1.552587 6 6 0 0.770000 0.000000 0.625940 7 1 0 1.305000 0.000000 1.552587 8 6 0 1.447600 0.000000 -0.547698 9 1 0 0.912600 0.000000 -1.474345 10 1 0 2.517600 0.000000 -0.547698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.462370 3.752342 4.361590 2.272510 2.610000 8 C 2.895200 2.535590 3.965200 2.509019 3.462370 9 H 2.535590 1.825200 3.553160 2.691159 3.752342 10 H 3.965200 3.553160 5.035200 3.490808 4.361590 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.105120 3.052261 1.070000 0.000000 10 H 2.105120 2.425200 1.070000 1.853294 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.447600 -0.547698 2 1 0 0.000000 0.912600 -1.474345 3 1 0 0.000000 2.517600 -0.547698 4 6 0 0.000000 0.770000 0.625940 5 1 0 0.000000 1.305000 1.552587 6 6 0 0.000000 -0.770000 0.625940 7 1 0 0.000000 -1.305000 1.552587 8 6 0 0.000000 -1.447600 -0.547698 9 1 0 0.000000 -0.912600 -1.474345 10 1 0 0.000000 -2.517600 -0.547698 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204517 6.1325016 4.6432668 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1021267722 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=3 I1= 1 I= 12 J= 10 Cut=1.00D-07 Err=2.76D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.635356581210E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.31388 -1.12239 -0.87859 -0.71345 -0.62594 Alpha occ. eigenvalues -- -0.54526 -0.51585 -0.45695 -0.44344 -0.42844 Alpha occ. eigenvalues -- -0.34550 Alpha virt. eigenvalues -- 0.01875 0.07538 0.13920 0.15423 0.16409 Alpha virt. eigenvalues -- 0.17266 0.18747 0.19458 0.20378 0.20880 Alpha virt. eigenvalues -- 0.21778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.218153 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.884894 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.885508 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.138881 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872564 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138881 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.872564 0.000000 0.000000 0.000000 8 C 0.000000 4.218153 0.000000 0.000000 9 H 0.000000 0.000000 0.884894 0.000000 10 H 0.000000 0.000000 0.000000 0.885508 Mulliken charges: 1 1 C -0.218153 2 H 0.115106 3 H 0.114492 4 C -0.138881 5 H 0.127436 6 C -0.138881 7 H 0.127436 8 C -0.218153 9 H 0.115106 10 H 0.114492 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011444 4 C -0.011444 6 C -0.011444 8 C 0.011444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0038 Tot= 0.0038 N-N= 7.010212677219D+01 E-N=-1.119049542035D+02 KE=-1.339283482628D+01 Symmetry A1 KE=-6.882769559175D+00 Symmetry A2 KE=-6.311990984567D-01 Symmetry B1 KE=-7.622110897370D-01 Symmetry B2 KE=-5.116655078914D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023589700 0.000000000 0.045335870 2 1 0.000015296 0.000000000 -0.020854206 3 1 -0.019114625 0.000000000 -0.004675852 4 6 0.057032013 0.000000000 -0.039625099 5 1 -0.001541169 0.000000000 0.019819287 6 6 -0.057032013 0.000000000 -0.039625099 7 1 0.001541169 0.000000000 0.019819287 8 6 -0.023589700 0.000000000 0.045335870 9 1 -0.000015296 0.000000000 -0.020854206 10 1 0.019114625 0.000000000 -0.004675852 ------------------------------------------------------------------- Cartesian Forces: Max 0.057032013 RMS 0.024016555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059981216 RMS 0.016348077 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=-2.86228109D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.949 Iteration 1 RMS(Cart)= 0.12637616 RMS(Int)= 0.00625365 Iteration 2 RMS(Cart)= 0.00876064 RMS(Int)= 0.00003017 Iteration 3 RMS(Cart)= 0.00004869 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.18D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479 R2 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 R3 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R4 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 R5 2.91018 -0.05998 0.00000 -0.18144 -0.18144 2.72874 R6 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 R7 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R8 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479 R9 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 A1 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321 A2 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 A3 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A4 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262 A5 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A6 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 A7 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 A8 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A9 2.09440 -0.00322 0.00000 -0.00177 -0.00177 2.09262 A10 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 A11 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A12 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.059981 0.000450 NO RMS Force 0.016348 0.000300 NO Maximum Displacement 0.335369 0.001800 NO RMS Displacement 0.130858 0.001200 NO Predicted change in Energy=-1.556256D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.493334 0.000000 -0.531289 2 1 0 -1.090070 0.000000 -1.546786 3 1 0 -2.582411 0.000000 -0.428169 4 6 0 -0.721994 0.000000 0.562053 5 1 0 -1.181947 0.000000 1.552979 6 6 0 0.721994 0.000000 0.562053 7 1 0 1.181947 0.000000 1.552979 8 6 0 1.493334 0.000000 -0.531289 9 1 0 1.090070 0.000000 -1.546786 10 1 0 2.582411 0.000000 -0.428169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092637 0.000000 3 H 1.093949 1.865043 0.000000 4 C 1.338043 2.140719 2.107532 0.000000 5 H 2.107400 3.101126 2.426159 1.092470 0.000000 6 C 2.470440 2.780427 3.449585 1.443988 2.146375 7 H 3.391356 3.843254 4.253861 2.146375 2.363893 8 C 2.986667 2.775826 4.077049 2.470440 3.391356 9 H 2.775826 2.180140 3.839065 2.780427 3.843254 10 H 4.077049 3.839065 5.164822 3.449585 4.253861 6 7 8 9 10 6 C 0.000000 7 H 1.092470 0.000000 8 C 1.338043 2.107400 0.000000 9 H 2.140719 3.101126 1.092637 0.000000 10 H 2.107532 2.426159 1.093949 1.865043 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.493334 -0.515463 2 1 0 0.000000 1.090070 -1.530960 3 1 0 0.000000 2.582411 -0.412343 4 6 0 0.000000 0.721994 0.577879 5 1 0 0.000000 1.181947 1.568805 6 6 0 0.000000 -0.721994 0.577879 7 1 0 0.000000 -1.181947 1.568805 8 6 0 0.000000 -1.493334 -0.515463 9 1 0 0.000000 -1.090070 -1.530960 10 1 0 0.000000 -2.582411 -0.412343 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7044802 5.9677711 4.6325148 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.1509404283 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\PSRWCISBUTADIENE1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=1.92D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.493878246610E-01 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001807084 0.000000000 0.007900470 2 1 -0.000625205 0.000000000 -0.002800116 3 1 -0.003369334 0.000000000 -0.003407781 4 6 -0.001228275 0.000000000 -0.009514475 5 1 -0.003667636 0.000000000 0.007821902 6 6 0.001228275 0.000000000 -0.009514475 7 1 0.003667636 0.000000000 0.007821902 8 6 -0.001807084 0.000000000 0.007900470 9 1 0.000625205 0.000000000 -0.002800116 10 1 0.003369334 0.000000000 -0.003407781 ------------------------------------------------------------------- Cartesian Forces: Max 0.009514475 RMS 0.004191638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008639015 RMS 0.003002066 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.41D-02 DEPred=-1.56D-02 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.09D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01514 0.01514 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.15409 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16544 0.22000 0.22023 Eigenvalues --- 0.33248 0.35067 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38494 0.53930 0.54305 RFO step: Lambda=-1.09518381D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.02570. Iteration 1 RMS(Cart)= 0.01992406 RMS(Int)= 0.00008432 Iteration 2 RMS(Cart)= 0.00010118 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.12D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 R2 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 R3 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R4 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R5 2.72874 0.00708 -0.00466 0.02370 0.01903 2.74778 R6 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R7 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R8 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 R9 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 A1 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823 A2 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 A3 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A4 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821 A5 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A6 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 A7 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 A8 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A9 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821 A10 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 A11 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A12 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008639 0.000450 NO RMS Force 0.003002 0.000300 NO Maximum Displacement 0.049460 0.001800 NO RMS Displacement 0.019877 0.001200 NO Predicted change in Energy=-5.610426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510075 0.000000 -0.525959 2 1 0 -1.116243 0.000000 -1.549716 3 1 0 -2.605759 0.000000 -0.437901 4 6 0 -0.727030 0.000000 0.558099 5 1 0 -1.185832 0.000000 1.564264 6 6 0 0.727030 0.000000 0.558099 7 1 0 1.185832 0.000000 1.564264 8 6 0 1.510075 0.000000 -0.525959 9 1 0 1.116243 0.000000 -1.549716 10 1 0 2.605759 0.000000 -0.437901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096897 0.000000 3 H 1.099217 1.858706 0.000000 4 C 1.337289 2.143448 2.126414 0.000000 5 H 2.115222 3.114757 2.454558 1.105833 0.000000 6 C 2.485925 2.800096 3.478433 1.454060 2.161344 7 H 3.411296 3.872520 4.287753 2.161344 2.371664 8 C 3.020150 2.818798 4.116776 2.485925 3.411296 9 H 2.818798 2.232485 3.884511 2.800096 3.872520 10 H 4.116776 3.884511 5.211518 3.478433 4.287753 6 7 8 9 10 6 C 0.000000 7 H 1.105833 0.000000 8 C 1.337289 2.115222 0.000000 9 H 2.143448 3.114757 1.096897 0.000000 10 H 2.126414 2.454558 1.099217 1.858706 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.510075 -0.510591 2 1 0 0.000000 1.116243 -1.534348 3 1 0 0.000000 2.605759 -0.422534 4 6 0 0.000000 0.727030 0.573466 5 1 0 0.000000 1.185832 1.579631 6 6 0 0.000000 -0.727030 0.573466 7 1 0 0.000000 -1.185832 1.579631 8 6 0 0.000000 -1.510075 -0.510591 9 1 0 0.000000 -1.116243 -1.534348 10 1 0 0.000000 -2.605759 -0.422534 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8198343 5.8462013 4.5644933 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9308057423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\PSRWCISBUTADIENE1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=5.86D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488720674863E-01 A.U. after 9 cycles NFock= 8 Conv=0.60D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001724761 0.000000000 0.003935901 2 1 -0.000382798 0.000000000 -0.000198667 3 1 0.000935081 0.000000000 -0.001136040 4 6 0.002775791 0.000000000 -0.002212116 5 1 0.000536251 0.000000000 -0.000389078 6 6 -0.002775791 0.000000000 -0.002212116 7 1 -0.000536251 0.000000000 -0.000389078 8 6 -0.001724761 0.000000000 0.003935901 9 1 0.000382798 0.000000000 -0.000198667 10 1 -0.000935081 0.000000000 -0.001136040 ------------------------------------------------------------------- Cartesian Forces: Max 0.003935901 RMS 0.001502320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005589085 RMS 0.001427872 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= -5.16D-04 DEPred=-5.61D-04 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 6.99D-02 DXNew= 8.4853D-01 2.0963D-01 Trust test= 9.19D-01 RLast= 6.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01515 0.01515 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.11517 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16524 0.22000 0.24217 Eigenvalues --- 0.31171 0.36992 0.37230 0.37230 0.37230 Eigenvalues --- 0.37825 0.42626 0.53930 0.61155 RFO step: Lambda=-1.84523042D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.06278. Iteration 1 RMS(Cart)= 0.01199576 RMS(Int)= 0.00006181 Iteration 2 RMS(Cart)= 0.00005999 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.30D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 R2 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 R3 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R4 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 R5 2.74778 -0.00559 -0.00119 -0.01345 -0.01464 2.73313 R6 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 R7 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R8 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 R9 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 A1 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748 A2 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 A3 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A4 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197 A5 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A6 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 A7 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 A8 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A9 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197 A10 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 A11 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A12 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005589 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.027873 0.001800 NO RMS Displacement 0.012013 0.001200 NO Predicted change in Energy=-9.505957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500462 0.000000 -0.523107 2 1 0 -1.101493 0.000000 -1.545770 3 1 0 -2.596933 0.000000 -0.452043 4 6 0 -0.723156 0.000000 0.560908 5 1 0 -1.182394 0.000000 1.568800 6 6 0 0.723156 0.000000 0.560908 7 1 0 1.182394 0.000000 1.568800 8 6 0 1.500462 0.000000 -0.523107 9 1 0 1.101493 0.000000 -1.545770 10 1 0 2.596933 0.000000 -0.452043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097733 0.000000 3 H 1.098771 1.852723 0.000000 4 C 1.333902 2.140382 2.130049 0.000000 5 H 2.115949 3.115621 2.466723 1.107585 0.000000 6 C 2.473776 2.787013 3.471176 1.446313 2.155682 7 H 3.402028 3.862213 4.285687 2.155682 2.364788 8 C 3.000924 2.795713 4.098011 2.473776 3.402028 9 H 2.795713 2.202985 3.856759 2.787013 3.862213 10 H 4.098011 3.856759 5.193866 3.471176 4.285687 6 7 8 9 10 6 C 0.000000 7 H 1.107585 0.000000 8 C 1.333902 2.115949 0.000000 9 H 2.140382 3.115621 1.097733 0.000000 10 H 2.130049 2.466723 1.098771 1.852723 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.500462 -0.509627 2 1 0 0.000000 1.101493 -1.532290 3 1 0 0.000000 2.596933 -0.438562 4 6 0 0.000000 0.723156 0.574389 5 1 0 0.000000 1.182394 1.582280 6 6 0 0.000000 -0.723156 0.574389 7 1 0 0.000000 -1.182394 1.582280 8 6 0 0.000000 -1.500462 -0.509627 9 1 0 0.000000 -1.101493 -1.532290 10 1 0 0.000000 -2.596933 -0.438562 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7914517 5.9149183 4.6048841 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0372546660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\PSRWCISBUTADIENE1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 10 J= 5 Cut=1.00D-07 Err=1.53D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488204752367E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001846286 0.000000000 -0.001297299 2 1 -0.000252638 0.000000000 -0.000079066 3 1 0.000708606 0.000000000 -0.000131964 4 6 -0.002425851 0.000000000 0.002813168 5 1 0.000416580 0.000000000 -0.001304839 6 6 0.002425851 0.000000000 0.002813168 7 1 -0.000416580 0.000000000 -0.001304839 8 6 0.001846286 0.000000000 -0.001297299 9 1 0.000252638 0.000000000 -0.000079066 10 1 -0.000708606 0.000000000 -0.000131964 ------------------------------------------------------------------- Cartesian Forces: Max 0.002813168 RMS 0.001193208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003399588 RMS 0.000886321 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= -5.16D-05 DEPred=-9.51D-05 R= 5.43D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-02 DXNew= 8.4853D-01 8.9976D-02 Trust test= 5.43D-01 RLast= 3.00D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01518 0.01518 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10209 0.16000 0.16000 Eigenvalues --- 0.16000 0.16115 0.16495 0.22000 0.23309 Eigenvalues --- 0.36373 0.37230 0.37230 0.37230 0.37354 Eigenvalues --- 0.40396 0.42630 0.53930 0.75446 RFO step: Lambda=-1.57721743D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.31328. Iteration 1 RMS(Cart)= 0.00360077 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.94D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413 R2 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459 R3 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284 R4 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 R5 2.73313 0.00340 0.00459 0.00105 0.00564 2.73877 R6 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 R7 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284 R8 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413 R9 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459 A1 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682 A2 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892 A3 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A4 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A5 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A6 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A7 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A8 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A9 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A10 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892 A11 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A12 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003400 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.011105 0.001800 NO RMS Displacement 0.003601 0.001200 NO Predicted change in Energy=-2.167326D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503776 0.000000 -0.523026 2 1 0 -1.107369 0.000000 -1.546523 3 1 0 -2.599173 0.000000 -0.450061 4 6 0 -0.724648 0.000000 0.561071 5 1 0 -1.183070 0.000000 1.567326 6 6 0 0.724648 0.000000 0.561071 7 1 0 1.183070 0.000000 1.567326 8 6 0 1.503776 0.000000 -0.523026 9 1 0 1.107369 0.000000 -1.546523 10 1 0 2.599173 0.000000 -0.450061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097581 0.000000 3 H 1.097825 1.851407 0.000000 4 C 1.335031 2.142062 2.129844 0.000000 5 H 2.114811 3.114770 2.464792 1.105758 0.000000 6 C 2.478132 2.792533 3.474216 1.449296 2.156835 7 H 3.404220 3.865510 4.286632 2.156835 2.366140 8 C 3.007552 2.804572 4.103598 2.478132 3.404220 9 H 2.804572 2.214738 3.865318 2.792533 3.865510 10 H 4.103598 3.865318 5.198347 3.474216 4.286632 6 7 8 9 10 6 C 0.000000 7 H 1.105758 0.000000 8 C 1.335031 2.114811 0.000000 9 H 2.142062 3.114770 1.097581 0.000000 10 H 2.129844 2.464792 1.097825 1.851407 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.503776 -0.509627 2 1 0 0.000000 1.107369 -1.533124 3 1 0 0.000000 2.599173 -0.436662 4 6 0 0.000000 0.724648 0.574470 5 1 0 0.000000 1.183070 1.580726 6 6 0 0.000000 -0.724648 0.574470 7 1 0 0.000000 -1.183070 1.580726 8 6 0 0.000000 -1.503776 -0.509627 9 1 0 0.000000 -1.107369 -1.533124 10 1 0 0.000000 -2.599173 -0.436662 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7964930 5.8912254 4.5907569 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0038918230 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\PSRWCISBUTADIENE1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=4.67D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487977118988E-01 A.U. after 8 cycles NFock= 7 Conv=0.74D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001385 0.000000000 0.000013932 2 1 -0.000024160 0.000000000 -0.000044413 3 1 0.000072483 0.000000000 -0.000042398 4 6 -0.000224688 0.000000000 0.000344345 5 1 0.000113098 0.000000000 -0.000271466 6 6 0.000224688 0.000000000 0.000344345 7 1 -0.000113098 0.000000000 -0.000271466 8 6 -0.000001385 0.000000000 0.000013932 9 1 0.000024160 0.000000000 -0.000044413 10 1 -0.000072483 0.000000000 -0.000042398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000344345 RMS 0.000133003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293926 RMS 0.000089330 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= -2.28D-05 DEPred=-2.17D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-03 DXNew= 8.4853D-01 2.7057D-02 Trust test= 1.05D+00 RLast= 9.02D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10115 0.16000 0.16000 Eigenvalues --- 0.16000 0.16060 0.16650 0.22000 0.24622 Eigenvalues --- 0.35882 0.36929 0.37230 0.37230 0.37230 Eigenvalues --- 0.37566 0.43031 0.53930 0.76858 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.95894493D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05935 -0.05935 Iteration 1 RMS(Cart)= 0.00088900 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.14D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424 R2 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 R3 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R4 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 R5 2.73877 0.00006 0.00033 -0.00002 0.00032 2.73909 R6 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 R7 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R8 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424 R9 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 A1 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633 A2 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 A3 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A4 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124 A5 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A6 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A7 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A8 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A9 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124 A10 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 A11 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A12 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.002124 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-4.807171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503144 0.000000 -0.522946 2 1 0 -1.106245 0.000000 -1.546313 3 1 0 -2.598476 0.000000 -0.451034 4 6 0 -0.724732 0.000000 0.561715 5 1 0 -1.183360 0.000000 1.567366 6 6 0 0.724732 0.000000 0.561715 7 1 0 1.183360 0.000000 1.567366 8 6 0 1.503144 0.000000 -0.522946 9 1 0 1.106245 0.000000 -1.546313 10 1 0 2.598476 0.000000 -0.451034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097638 0.000000 3 H 1.097690 1.851051 0.000000 4 C 1.335071 2.142274 2.129925 0.000000 5 H 2.114632 3.114634 2.465054 1.105294 0.000000 6 C 2.477886 2.792179 3.474100 1.449464 2.156884 7 H 3.403925 3.864879 4.286750 2.156884 2.366720 8 C 3.006288 2.802890 4.102251 2.477886 3.403925 9 H 2.802890 2.212491 3.863237 2.792179 3.864879 10 H 4.102251 3.863237 5.196953 3.474100 4.286750 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335071 2.114632 0.000000 9 H 2.142274 3.114634 1.097638 0.000000 10 H 2.129925 2.465054 1.097690 1.851051 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.503144 -0.509788 2 1 0 0.000000 1.106245 -1.533155 3 1 0 0.000000 2.598476 -0.437876 4 6 0 0.000000 0.724732 0.574873 5 1 0 0.000000 1.183360 1.580524 6 6 0 0.000000 -0.724732 0.574873 7 1 0 0.000000 -1.183360 1.580524 8 6 0 0.000000 -1.503144 -0.509788 9 1 0 0.000000 -1.106245 -1.533155 10 1 0 0.000000 -2.598476 -0.437876 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 Standard basis: VSTO-6G (5D, 7F) There are 9 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 2 symmetry adapted cartesian basis functions of B1 symmetry. There are 9 symmetry adapted cartesian basis functions of B2 symmetry. There are 9 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 2 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0073641340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= T EigKep= 1.00D+00 NBF= 9 2 2 9 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 9 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pw1413\Desktop\Y3Comp lab- Transition states- Files\Diels-Alder\PSRWCISBUTADIENE1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887861. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 10 J= 3 Cut=1.00D-07 Err=7.82D-06 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971853444E-01 A.U. after 8 cycles NFock= 7 Conv=0.18D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046792 0.000000000 -0.000006900 2 1 -0.000007129 0.000000000 -0.000002009 3 1 -0.000019635 0.000000000 -0.000001352 4 6 -0.000030970 0.000000000 0.000025289 5 1 0.000008089 0.000000000 -0.000015028 6 6 0.000030970 0.000000000 0.000025289 7 1 -0.000008089 0.000000000 -0.000015028 8 6 -0.000046792 0.000000000 -0.000006900 9 1 0.000007129 0.000000000 -0.000002009 10 1 0.000019635 0.000000000 -0.000001352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046792 RMS 0.000017453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030097 RMS 0.000011462 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.27D-07 DEPred=-4.81D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 1.99D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01517 0.01517 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10174 0.15818 0.16000 Eigenvalues --- 0.16000 0.16000 0.16365 0.22000 0.22678 Eigenvalues --- 0.35749 0.37195 0.37230 0.37230 0.37230 Eigenvalues --- 0.39121 0.43319 0.53930 0.76611 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.99384292D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12486 -0.13201 0.00715 Iteration 1 RMS(Cart)= 0.00016184 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.71D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424 R2 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 R3 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R4 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863 R5 2.73909 0.00000 0.00000 0.00004 0.00004 2.73913 R6 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863 R7 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R8 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424 R9 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 A1 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626 A2 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921 A3 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A4 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132 A5 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A6 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 A7 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 A8 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A9 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132 A10 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921 A11 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A12 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-9.691193D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0977 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3351 -DE/DX = 0.0 ! ! R4 R(4,5) 1.1053 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4495 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9544 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1366 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.909 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8193 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6653 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5154 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5154 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6653 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8193 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.1366 -DE/DX = 0.0 ! ! A11 A(6,8,10) 121.909 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9544 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 180.0 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 180.0 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503144 0.000000 -0.522946 2 1 0 -1.106245 0.000000 -1.546313 3 1 0 -2.598476 0.000000 -0.451034 4 6 0 -0.724732 0.000000 0.561715 5 1 0 -1.183360 0.000000 1.567366 6 6 0 0.724732 0.000000 0.561715 7 1 0 1.183360 0.000000 1.567366 8 6 0 1.503144 0.000000 -0.522946 9 1 0 1.106245 0.000000 -1.546313 10 1 0 2.598476 0.000000 -0.451034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097638 0.000000 3 H 1.097690 1.851051 0.000000 4 C 1.335071 2.142274 2.129925 0.000000 5 H 2.114632 3.114634 2.465054 1.105294 0.000000 6 C 2.477886 2.792179 3.474100 1.449464 2.156884 7 H 3.403925 3.864879 4.286750 2.156884 2.366720 8 C 3.006288 2.802890 4.102251 2.477886 3.403925 9 H 2.802890 2.212491 3.863237 2.792179 3.864879 10 H 4.102251 3.863237 5.196953 3.474100 4.286750 6 7 8 9 10 6 C 0.000000 7 H 1.105294 0.000000 8 C 1.335071 2.114632 0.000000 9 H 2.142274 3.114634 1.097638 0.000000 10 H 2.129925 2.465054 1.097690 1.851051 0.000000 Stoichiometry C4H6 Framework group C2V[SGV(C4H6)] Deg. of freedom 9 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.503144 -0.509788 2 1 0 0.000000 1.106245 -1.533155 3 1 0 0.000000 2.598476 -0.437876 4 6 0 0.000000 0.724732 0.574873 5 1 0 0.000000 1.183360 1.580524 6 6 0 0.000000 -0.724732 0.574873 7 1 0 0.000000 -1.183360 1.580524 8 6 0 0.000000 -1.503144 -0.509788 9 1 0 0.000000 -1.106245 -1.533155 10 1 0 0.000000 -2.598476 -0.437876 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (B1) (A1) (A2) Virtual (B1) (A2) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -1.32733 -1.12531 -0.88834 -0.70104 -0.61967 Alpha occ. eigenvalues -- -0.55138 -0.51394 -0.44831 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34381 Alpha virt. eigenvalues -- 0.01707 0.08501 0.14489 0.14520 0.15733 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18932 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207979 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888025 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887322 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136325 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880349 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136325 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.880349 0.000000 0.000000 0.000000 8 C 0.000000 4.207979 0.000000 0.000000 9 H 0.000000 0.000000 0.888025 0.000000 10 H 0.000000 0.000000 0.000000 0.887322 Mulliken charges: 1 1 C -0.207979 2 H 0.111975 3 H 0.112678 4 C -0.136325 5 H 0.119651 6 C -0.136325 7 H 0.119651 8 C -0.207979 9 H 0.111975 10 H 0.112678 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016674 4 C -0.016674 6 C -0.016674 8 C 0.016674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0414 Tot= 0.0414 N-N= 7.000736413401D+01 E-N=-1.117213006919D+02 KE=-1.339903652530D+01 Symmetry A1 KE=-6.891244459975D+00 Symmetry A2 KE=-6.295779179543D-01 Symmetry B1 KE=-7.796133109667D-01 Symmetry B2 KE=-5.098600836408D+00 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RAM1|ZDO|C4H6|PW1413|07-Feb-2016|0 ||# opt am1 geom=connectivity integral=grid=ultrafine||PSRWCISBUTADIEN E1||0,1|C,-1.5031440165,0.,-0.5229461941|H,-1.1062453758,0.,-1.5463134 084|H,-2.5984762513,0.,-0.4510339915|C,-0.7247317814,0.,0.5617149486|H ,-1.1833597893,0.,1.5673661054|C,0.7247317814,0.,0.5617149486|H,1.1833 597893,0.,1.5673661054|C,1.5031440165,0.,-0.5229461941|H,1.1062453758, 0.,-1.5463134084|H,2.5984762513,0.,-0.4510339915||Version=EM64W-G09Rev D.01|State=1-A1|HF=0.0487972|RMSD=1.789e-009|RMSF=1.745e-005|Dipole=0. ,0.,-0.0162964|PG=C02V [SGV(C4H6)]||@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 07 11:54:55 2016.