Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1100. 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 26-Nov-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\parti_cis_buta diene.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.48788 -0.96988 1.74972 C 3.62533 -1.34679 2.38273 H 1.54872 -1.02423 2.25955 H 3.58425 -1.69874 3.39236 H 4.56449 -1.29244 1.8729 C 2.54701 -0.46334 0.29661 C 3.73649 -0.39451 -0.34911 H 1.64893 -0.16575 -0.20319 H 4.63457 -0.6921 0.15068 H 3.77758 -0.04257 -1.35874 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(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,4) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.3552 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(7,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,2,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A10 A(6,7,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,7,10) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0002 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9998 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -179.9999 estimate D2E/DX2 ! ! D4 D(6,1,2,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0001 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -179.9998 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,6,7,9) 0.0 estimate D2E/DX2 ! ! D10 D(1,6,7,10) 179.9998 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -180.0 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -0.0002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.487878 -0.969881 1.749716 2 6 0 3.625329 -1.346795 2.382732 3 1 0 1.548719 -1.024229 2.259546 4 1 0 3.584245 -1.698740 3.392359 5 1 0 4.564488 -1.292443 1.872902 6 6 0 2.547008 -0.463345 0.296607 7 6 0 3.736492 -0.394509 -0.349114 8 1 0 1.648932 -0.165749 -0.203190 9 1 0 4.634568 -0.692105 0.150684 10 1 0 3.777575 -0.042568 -1.358742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 2.105120 1.070000 2.425200 0.000000 5 H 2.105120 1.070000 3.052261 1.853294 0.000000 6 C 1.540000 2.509019 2.272510 3.490808 2.691159 7 C 2.509019 2.895200 3.462370 3.965200 2.535590 8 H 2.272510 3.462370 2.610000 4.361590 3.752342 9 H 2.691159 2.535590 3.752342 3.553160 1.825200 10 H 3.490808 3.965200 4.361590 5.035200 3.553160 6 7 8 9 10 6 C 0.000000 7 C 1.355200 0.000000 8 H 1.070000 2.105120 0.000000 9 H 2.105120 1.070000 3.052261 0.000000 10 H 2.105120 1.070000 2.425200 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 0.770000 0.625940 0.000001 2 6 0 1.447600 -0.547698 0.000000 3 1 0 1.305000 1.552587 0.000000 4 1 0 2.517600 -0.547698 0.000002 5 1 0 0.912600 -1.474345 -0.000003 6 6 0 -0.770000 0.625940 0.000000 7 6 0 -1.447600 -0.547698 0.000000 8 1 0 -1.305000 1.552587 -0.000002 9 1 0 -0.912600 -1.474345 0.000002 10 1 0 -2.517600 -0.547698 0.000002 --------------------------------------------------------------------- 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 70.1021267660 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.635356570918E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0047 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.31388 -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 4.138881 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.218153 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.872564 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.885508 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.884894 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138881 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.218153 0.000000 0.000000 0.000000 8 H 0.000000 0.872564 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 -0.138881 2 C -0.218153 3 H 0.127436 4 H 0.114492 5 H 0.115106 6 C -0.138881 7 C -0.218153 8 H 0.127436 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 2 C 0.011444 6 C -0.011444 7 C 0.011444 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0038 Z= 0.0000 Tot= 0.0038 N-N= 7.010212676600D+01 E-N=-1.119049542009D+02 KE=-1.339283482365D+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 0.041471556 0.013558450 -0.054028481 2 6 -0.044037290 0.013709278 -0.022013361 3 1 -0.019706729 0.002094247 0.001561451 4 1 0.003901419 -0.006900835 0.018010832 5 1 0.020674081 -0.002732061 -0.000127309 6 6 0.037091935 -0.023959746 0.053599604 7 6 -0.045848773 -0.001808938 0.022504050 8 1 -0.019588368 0.003108197 -0.001346930 9 1 0.020672906 -0.002742130 -0.000098449 10 1 0.005369264 0.005673538 -0.018061407 ------------------------------------------------------------------- Cartesian Forces: Max 0.054028481 RMS 0.024016554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059981214 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=-2.86228093D-02 EMin= 2.36824170D-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)= 0.12637617 RMS(Int)= 0.00625365 Iteration 2 RMS(Cart)= 0.00876064 RMS(Int)= 0.00003017 Iteration 3 RMS(Cart)= 0.00004869 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 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R2 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 R3 2.91018 -0.05998 0.00000 -0.18144 -0.18144 2.72874 R4 2.02201 0.01911 0.00000 0.04526 0.04526 2.06726 R5 2.02201 0.01807 0.00000 0.04278 0.04278 2.06479 R6 2.56096 -0.01940 0.00000 -0.03242 -0.03242 2.52854 R7 2.02201 0.01793 0.00000 0.04246 0.04246 2.06447 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 -0.00322 0.00000 -0.00177 -0.00177 2.09262 A2 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A3 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 A4 2.09440 -0.00072 0.00000 -0.00360 -0.00360 2.09079 A5 2.09440 0.01089 0.00000 0.05479 0.05479 2.14918 A6 2.09440 -0.01017 0.00000 -0.05118 -0.05118 2.04321 A7 2.09440 0.02378 0.00000 0.09080 0.09080 2.18520 A8 2.09440 -0.02056 0.00000 -0.08903 -0.08903 2.00537 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.059981 0.000450 NO RMS Force 0.016348 0.000300 NO Maximum Displacement 0.317188 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 2.553055 -0.962475 1.704073 2 6 0 3.607306 -1.359684 2.425974 3 1 0 1.553056 -0.983704 2.143438 4 1 0 3.463264 -1.704369 3.454160 5 1 0 4.629488 -1.360325 2.039967 6 6 0 2.608498 -0.487520 0.341559 7 6 0 3.721981 -0.377314 -0.392178 8 1 0 1.643819 -0.206173 -0.087078 9 1 0 4.713195 -0.643239 -0.017165 10 1 0 3.661571 -0.005561 -1.419249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338043 0.000000 3 H 1.092470 2.107400 0.000000 4 H 2.107532 1.093949 2.426159 0.000000 5 H 2.140719 1.092637 3.101126 1.865043 0.000000 6 C 1.443988 2.470440 2.146375 3.449585 2.780427 7 C 2.470440 2.986667 3.391356 4.077049 2.775826 8 H 2.146375 3.391356 2.363893 4.253861 3.843254 9 H 2.780427 2.775826 3.843254 3.839065 2.180140 10 H 3.449585 4.077049 4.253861 5.164822 3.839065 6 7 8 9 10 6 C 0.000000 7 C 1.338043 0.000000 8 H 1.092470 2.107400 0.000000 9 H 2.140719 1.092637 3.101126 0.000000 10 H 2.107532 1.093949 2.426159 1.865043 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 0.721994 0.577879 0.000000 2 6 0 1.493334 -0.515463 0.000000 3 1 0 1.181947 1.568805 0.000001 4 1 0 2.582411 -0.412343 0.000001 5 1 0 1.090070 -1.530960 -0.000002 6 6 0 -0.721994 0.577879 0.000000 7 6 0 -1.493334 -0.515463 0.000000 8 1 0 -1.181947 1.568805 -0.000002 9 1 0 -1.090070 -1.530960 0.000001 10 1 0 -2.582411 -0.412343 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7044803 5.9677711 4.6325148 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 70.1509404205 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\parti_cis_butadiene.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(RAM1) = 0.493878245910E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-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 0.009384881 -0.001652667 0.001107511 2 6 -0.007762628 0.001631277 -0.001662373 3 1 -0.007894951 -0.000179797 0.003503015 4 1 0.003248888 -0.001555471 0.003160794 5 1 0.002751842 -0.000573186 0.000574762 6 6 0.009479188 -0.000844762 -0.001210473 7 6 -0.007901394 0.000442535 0.001747883 8 1 -0.007613300 0.002232968 -0.003418362 9 1 0.002799854 -0.000161885 -0.000605091 10 1 0.003507621 0.000660988 -0.003197666 ------------------------------------------------------------------- Cartesian Forces: Max 0.009479188 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 0.008639014 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=-1.09518375D-03 EMin= 2.36824170D-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 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R2 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 R3 2.72874 0.00708 -0.00466 0.02370 0.01903 2.74778 R4 2.06726 0.00303 0.00116 0.00879 0.00995 2.07722 R5 2.06479 0.00237 0.00110 0.00695 0.00805 2.07283 R6 2.52854 -0.00012 -0.00083 -0.00059 -0.00143 2.52711 R7 2.06447 0.00864 0.00109 0.02416 0.02525 2.08972 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 2.09262 -0.00091 -0.00005 -0.00436 -0.00441 2.08821 A2 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A3 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 A4 2.09079 0.00400 -0.00009 0.02546 0.02536 2.11616 A5 2.14918 -0.00033 0.00141 -0.00179 -0.00038 2.14880 A6 2.04321 -0.00367 -0.00132 -0.02366 -0.02498 2.01823 A7 2.18520 0.00174 0.00233 0.00882 0.01115 2.19635 A8 2.00537 -0.00084 -0.00229 -0.00446 -0.00675 1.99862 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008639 0.000450 NO RMS Force 0.003002 0.000300 NO Maximum Displacement 0.046699 0.001800 NO RMS Displacement 0.019877 0.001200 NO Predicted change in Energy=-5.610425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.556781 -0.964650 1.708804 2 6 0 3.601380 -1.364491 2.441799 3 1 0 1.541720 -0.983501 2.147165 4 1 0 3.472016 -1.713325 3.476138 5 1 0 4.631387 -1.369319 2.064647 6 6 0 2.612611 -0.486382 0.336786 7 6 0 3.717340 -0.371107 -0.407946 8 1 0 1.632781 -0.203414 -0.090683 9 1 0 4.717104 -0.635015 -0.041877 10 1 0 3.672115 0.000841 -1.441332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337289 0.000000 3 H 1.105833 2.115222 0.000000 4 H 2.126414 1.099217 2.454558 0.000000 5 H 2.143448 1.096897 3.114757 1.858706 0.000000 6 C 1.454060 2.485925 2.161344 3.478433 2.800096 7 C 2.485925 3.020150 3.411296 4.116776 2.818798 8 H 2.161344 3.411296 2.371664 4.287753 3.872520 9 H 2.800096 2.818798 3.872520 3.884511 2.232485 10 H 3.478433 4.116776 4.287753 5.211518 3.884511 6 7 8 9 10 6 C 0.000000 7 C 1.337289 0.000000 8 H 1.105833 2.115222 0.000000 9 H 2.143448 1.096897 3.114757 0.000000 10 H 2.126414 1.099217 2.454558 1.858706 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 0.727030 0.573466 0.000000 2 6 0 1.510075 -0.510591 0.000000 3 1 0 1.185832 1.579631 0.000001 4 1 0 2.605759 -0.422534 0.000001 5 1 0 1.116243 -1.534348 -0.000001 6 6 0 -0.727030 0.573466 0.000000 7 6 0 -1.510075 -0.510591 0.000000 8 1 0 -1.185832 1.579631 -0.000001 9 1 0 -1.116243 -1.534348 0.000001 10 1 0 -2.605759 -0.422534 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8198343 5.8462013 4.5644933 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.9308057373 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\parti_cis_butadiene.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(RAM1) = 0.488720674866E-01 A.U. after 9 cycles NFock= 8 Conv=0.74D-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 0.002299517 0.000622604 -0.002631170 2 6 -0.003835570 0.001083906 -0.001606136 3 1 0.000406298 0.000125332 -0.000508095 4 1 0.001162101 0.000158472 -0.000888466 5 1 0.000182248 -0.000151986 0.000360124 6 6 0.002086371 -0.001203333 0.002607205 7 6 -0.003968015 -0.000050697 0.001648758 8 1 0.000365117 -0.000227449 0.000503889 9 1 0.000211642 0.000099824 -0.000362279 10 1 0.001090292 -0.000456674 0.000876170 ------------------------------------------------------------------- Cartesian Forces: Max 0.003968015 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=-1.84523050D-04 EMin= 2.36824170D-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 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R2 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 R3 2.74778 -0.00559 -0.00119 -0.01345 -0.01464 2.73313 R4 2.07722 -0.00102 -0.00062 -0.00022 -0.00084 2.07638 R5 2.07283 0.00005 -0.00051 0.00209 0.00158 2.07441 R6 2.52711 -0.00344 0.00009 -0.00649 -0.00640 2.52071 R7 2.08972 -0.00058 -0.00159 0.00490 0.00331 2.09303 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 2.08821 0.00094 0.00028 0.00348 0.00376 2.09197 A2 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A3 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 A4 2.11616 0.00117 -0.00159 0.01360 0.01200 2.12816 A5 2.14880 -0.00014 0.00002 -0.00128 -0.00126 2.14754 A6 2.01823 -0.00103 0.00157 -0.01232 -0.01075 2.00748 A7 2.19635 -0.00119 -0.00070 -0.00277 -0.00347 2.19288 A8 1.99862 0.00025 0.00042 -0.00071 -0.00029 1.99833 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005589 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.027133 0.001800 NO RMS Displacement 0.012013 0.001200 NO Predicted change in Energy=-9.505958D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.554145 -0.963008 1.705163 2 6 0 3.598922 -1.360954 2.432744 3 1 0 1.537355 -0.981775 2.143945 4 1 0 3.486374 -1.712277 3.467734 5 1 0 4.628042 -1.363949 2.050751 6 6 0 2.609677 -0.487288 0.340456 7 6 0 3.714144 -0.373895 -0.398860 8 1 0 1.628153 -0.203949 -0.087414 9 1 0 4.712627 -0.639350 -0.027938 10 1 0 3.685796 -0.003918 -1.433080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333902 0.000000 3 H 1.107585 2.115949 0.000000 4 H 2.130049 1.098771 2.466723 0.000000 5 H 2.140382 1.097733 3.115621 1.852723 0.000000 6 C 1.446313 2.473776 2.155682 3.471176 2.787013 7 C 2.473776 3.000924 3.402028 4.098011 2.795713 8 H 2.155682 3.402028 2.364788 4.285687 3.862213 9 H 2.787013 2.795713 3.862213 3.856759 2.202985 10 H 3.471176 4.098011 4.285687 5.193866 3.856759 6 7 8 9 10 6 C 0.000000 7 C 1.333902 0.000000 8 H 1.107585 2.115949 0.000000 9 H 2.140382 1.097733 3.115621 0.000000 10 H 2.130049 1.098771 2.466723 1.852723 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 0.723156 0.574389 0.000001 2 6 0 1.500462 -0.509627 0.000000 3 1 0 1.182394 1.582280 0.000002 4 1 0 2.596933 -0.438562 0.000000 5 1 0 1.101493 -1.532290 -0.000002 6 6 0 -0.723156 0.574389 -0.000001 7 6 0 -1.500462 -0.509627 0.000000 8 1 0 -1.182394 1.582280 -0.000002 9 1 0 -1.101493 -1.532290 0.000002 10 1 0 -2.596933 -0.438562 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7914517 5.9149183 4.6048841 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 70.0372546673 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\parti_cis_butadiene.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(RAM1) = 0.488204752362E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-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 -0.002881927 -0.000428639 0.002304219 2 6 0.001215170 -0.000777539 0.001735095 3 1 0.001309525 -0.000034254 -0.000400144 4 1 0.000158026 0.000215742 -0.000669344 5 1 0.000068680 -0.000093481 0.000237953 6 6 -0.002695650 0.001167125 -0.002273753 7 6 0.001356945 0.000436991 -0.001749142 8 1 0.001277537 -0.000308282 0.000386012 9 1 0.000088082 0.000072728 -0.000238809 10 1 0.000103613 -0.000250391 0.000667912 ------------------------------------------------------------------- Cartesian Forces: Max 0.002881927 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=-1.57721736D-05 EMin= 2.36824170D-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 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284 R2 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 R3 2.73313 0.00340 0.00459 0.00105 0.00564 2.73877 R4 2.07638 -0.00072 0.00026 -0.00205 -0.00179 2.07459 R5 2.07441 -0.00002 -0.00049 0.00021 -0.00029 2.07413 R6 2.52071 0.00204 0.00201 0.00013 0.00213 2.52284 R7 2.09303 -0.00136 -0.00104 -0.00241 -0.00345 2.08958 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 2.09197 -0.00045 -0.00118 0.00016 -0.00102 2.09096 A2 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A3 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 A4 2.12816 -0.00006 -0.00376 0.00304 -0.00072 2.12744 A5 2.14754 0.00031 0.00039 0.00098 0.00138 2.14892 A6 2.00748 -0.00024 0.00337 -0.00403 -0.00066 2.00682 A7 2.19288 0.00056 0.00109 -0.00001 0.00107 2.19396 A8 1.99833 -0.00011 0.00009 -0.00015 -0.00006 1.99827 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003400 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.010486 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 2.553927 -0.963477 1.706572 2 6 0 3.598714 -1.362034 2.435872 3 1 0 1.538789 -0.982192 2.144575 4 1 0 3.484323 -1.712754 3.469858 5 1 0 4.628563 -1.365980 2.056291 6 6 0 2.609573 -0.486776 0.339050 7 6 0 3.714191 -0.372795 -0.401987 8 1 0 1.629639 -0.203919 -0.088060 9 1 0 4.713599 -0.637516 -0.033487 10 1 0 3.683917 -0.002921 -1.435184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335031 0.000000 3 H 1.105758 2.114811 0.000000 4 H 2.129844 1.097825 2.464792 0.000000 5 H 2.142062 1.097581 3.114770 1.851407 0.000000 6 C 1.449296 2.478132 2.156835 3.474216 2.792533 7 C 2.478132 3.007552 3.404220 4.103598 2.804572 8 H 2.156835 3.404220 2.366140 4.286632 3.865510 9 H 2.792533 2.804572 3.865510 3.865318 2.214738 10 H 3.474216 4.103598 4.286632 5.198347 3.865318 6 7 8 9 10 6 C 0.000000 7 C 1.335031 0.000000 8 H 1.105758 2.114811 0.000000 9 H 2.142062 1.097581 3.114770 0.000000 10 H 2.129844 1.097825 2.464792 1.851407 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 0.724648 0.574470 0.000001 2 6 0 1.503776 -0.509627 0.000000 3 1 0 1.183070 1.580726 0.000003 4 1 0 2.599173 -0.436662 0.000001 5 1 0 1.107369 -1.533124 -0.000002 6 6 0 -0.724648 0.574470 -0.000001 7 6 0 -1.503776 -0.509627 0.000000 8 1 0 -1.183070 1.580726 -0.000003 9 1 0 -1.107369 -1.533124 0.000002 10 1 0 -2.599173 -0.436662 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7964930 5.8912254 4.5907569 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 70.0038918224 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\parti_cis_butadiene.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(RAM1) = 0.487977118988E-01 A.U. after 8 cycles NFock= 7 Conv=0.81D-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 -0.000349990 -0.000028719 0.000213871 2 6 -0.000013760 0.000002274 -0.000001235 3 1 0.000273457 0.000001577 -0.000108183 4 1 0.000044815 0.000018284 -0.000068620 5 1 0.000043101 -0.000013774 0.000022558 6 6 -0.000332734 0.000119100 -0.000210147 7 6 -0.000013864 0.000001378 0.000001384 8 1 0.000264771 -0.000072831 0.000105247 9 1 0.000044956 0.000002116 -0.000023038 10 1 0.000039248 -0.000029406 0.000068164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000349990 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=-4.95894952D-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 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R2 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 R3 2.73877 0.00006 0.00033 -0.00002 0.00032 2.73909 R4 2.07459 -0.00008 -0.00011 -0.00015 -0.00025 2.07433 R5 2.07413 0.00003 -0.00002 0.00012 0.00011 2.07424 R6 2.52284 0.00003 0.00013 -0.00005 0.00008 2.52292 R7 2.08958 -0.00029 -0.00020 -0.00067 -0.00088 2.08870 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 2.09096 0.00006 -0.00006 0.00035 0.00029 2.09124 A2 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A3 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 A4 2.12744 0.00003 -0.00004 0.00031 0.00027 2.12771 A5 2.14892 0.00003 0.00008 0.00014 0.00022 2.14914 A6 2.00682 -0.00005 -0.00004 -0.00045 -0.00049 2.00633 A7 2.19396 -0.00014 0.00006 -0.00075 -0.00068 2.19327 A8 1.99827 0.00008 0.00000 0.00040 0.00040 1.99867 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.002006 0.001800 NO RMS Displacement 0.000889 0.001200 YES Predicted change in Energy=-4.807176D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.553285 -0.963420 1.706655 2 6 0 3.598659 -1.361815 2.435276 3 1 0 1.538739 -0.982281 2.144849 4 1 0 3.485314 -1.712652 3.469196 5 1 0 4.628398 -1.365584 2.055232 6 6 0 2.608938 -0.486664 0.338974 7 6 0 3.714088 -0.372992 -0.401390 8 1 0 1.629611 -0.203819 -0.088333 9 1 0 4.713348 -0.637858 -0.032425 10 1 0 3.684855 -0.003277 -1.434531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.105294 2.114632 0.000000 4 H 2.129925 1.097690 2.465054 0.000000 5 H 2.142274 1.097638 3.114634 1.851051 0.000000 6 C 1.449464 2.477886 2.156884 3.474100 2.792179 7 C 2.477886 3.006288 3.403925 4.102251 2.802890 8 H 2.156884 3.403925 2.366720 4.286750 3.864879 9 H 2.792179 2.802890 3.864879 3.863237 2.212491 10 H 3.474100 4.102251 4.286750 5.196953 3.863237 6 7 8 9 10 6 C 0.000000 7 C 1.335071 0.000000 8 H 1.105294 2.114632 0.000000 9 H 2.142274 1.097638 3.114634 0.000000 10 H 2.129925 1.097690 2.465054 1.851051 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 0.724732 0.574873 0.000001 2 6 0 1.503144 -0.509788 0.000000 3 1 0 1.183360 1.580524 0.000002 4 1 0 2.598476 -0.437876 0.000000 5 1 0 1.106245 -1.533155 -0.000002 6 6 0 -0.724732 0.574873 0.000000 7 6 0 -1.503144 -0.509788 0.000000 8 1 0 -1.183360 1.580524 -0.000002 9 1 0 -1.106245 -1.533155 0.000002 10 1 0 -2.598476 -0.437876 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 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 70.0073641346 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\parti_cis_butadiene.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(RAM1) = 0.487971853440E-01 A.U. after 8 cycles NFock= 7 Conv=0.25D-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 -0.000026256 -0.000006847 0.000029367 2 6 0.000008638 0.000014496 -0.000044185 3 1 0.000015207 0.000000677 -0.000007718 4 1 0.000000585 -0.000006647 0.000018516 5 1 0.000001717 -0.000002612 0.000006714 6 6 -0.000023880 0.000013510 -0.000029084 7 6 0.000005043 -0.000016301 0.000044113 8 1 0.000014587 -0.000004637 0.000007550 9 1 0.000002265 0.000002081 -0.000006737 10 1 0.000002094 0.000006280 -0.000018535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044185 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 0.000030096 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=-8.99371256D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.12486 -0.13201 0.00715 Iteration 1 RMS(Cart)= 0.00016183 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 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R2 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863 R3 2.73909 0.00000 0.00000 0.00004 0.00004 2.73913 R4 2.07433 0.00002 -0.00002 0.00007 0.00005 2.07438 R5 2.07424 0.00000 0.00002 -0.00001 0.00000 2.07424 R6 2.52292 0.00000 -0.00001 0.00001 0.00000 2.52292 R7 2.08870 -0.00002 -0.00008 0.00001 -0.00007 2.08863 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 2.09124 0.00002 0.00004 0.00004 0.00008 2.09132 A2 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A3 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 A4 2.12771 0.00000 0.00004 -0.00004 0.00000 2.12771 A5 2.14914 0.00001 0.00002 0.00006 0.00007 2.14921 A6 2.00633 -0.00001 -0.00006 -0.00001 -0.00007 2.00626 A7 2.19327 -0.00003 -0.00009 -0.00005 -0.00014 2.19313 A8 1.99867 0.00001 0.00005 0.00001 0.00006 1.99873 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000383 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-9.691066D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1053 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4495 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0976 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3351 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1053 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8193 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.6653 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.5154 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.909 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.1366 -DE/DX = 0.0 ! ! A6 A(4,2,5) 114.9544 -DE/DX = 0.0 ! ! A7 A(1,6,7) 125.6653 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.5154 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8193 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.1366 -DE/DX = 0.0 ! ! A11 A(6,7,10) 121.909 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9544 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -179.9999 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -179.9999 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) 180.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) -180.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.553285 -0.963420 1.706655 2 6 0 3.598659 -1.361815 2.435276 3 1 0 1.538739 -0.982281 2.144849 4 1 0 3.485314 -1.712652 3.469196 5 1 0 4.628398 -1.365584 2.055232 6 6 0 2.608938 -0.486664 0.338974 7 6 0 3.714088 -0.372992 -0.401390 8 1 0 1.629611 -0.203819 -0.088333 9 1 0 4.713348 -0.637858 -0.032425 10 1 0 3.684855 -0.003277 -1.434531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.105294 2.114632 0.000000 4 H 2.129925 1.097690 2.465054 0.000000 5 H 2.142274 1.097638 3.114634 1.851051 0.000000 6 C 1.449464 2.477886 2.156884 3.474100 2.792179 7 C 2.477886 3.006288 3.403925 4.102251 2.802890 8 H 2.156884 3.403925 2.366720 4.286750 3.864879 9 H 2.792179 2.802890 3.864879 3.863237 2.212491 10 H 3.474100 4.102251 4.286750 5.196953 3.863237 6 7 8 9 10 6 C 0.000000 7 C 1.335071 0.000000 8 H 1.105294 2.114632 0.000000 9 H 2.142274 1.097638 3.114634 0.000000 10 H 2.129925 1.097690 2.465054 1.851051 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 0.724732 0.574873 0.000001 2 6 0 1.503144 -0.509788 0.000000 3 1 0 1.183360 1.580524 0.000002 4 1 0 2.598476 -0.437876 0.000000 5 1 0 1.106245 -1.533155 -0.000002 6 6 0 -0.724732 0.574873 0.000000 7 6 0 -1.503144 -0.509788 0.000000 8 1 0 -1.183360 1.580524 -0.000002 9 1 0 -1.106245 -1.533155 0.000002 10 1 0 -2.598476 -0.437876 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 ********************************************************************** 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 -- -1.32733 -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 4.136325 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207979 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.880349 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887322 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888025 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136325 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.207979 0.000000 0.000000 0.000000 8 H 0.000000 0.880349 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 -0.136325 2 C -0.207979 3 H 0.119651 4 H 0.112678 5 H 0.111975 6 C -0.136325 7 C -0.207979 8 H 0.119651 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 2 C 0.016674 6 C -0.016674 7 C 0.016674 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0414 Z= 0.0000 Tot= 0.0414 N-N= 7.000736413464D+01 E-N=-1.117213006942D+02 KE=-1.339903652495D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RAM1|ZDO|C4H6|AO2013|26-Nov-2015|0 ||# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,2.5532849656,-0.9634202304,1.7066545108|C,3.598659477 8,-1.3618154428,2.4352756654|H,1.5387387965,-0.9822808692,2.1448488121 |H,3.4853143982,-1.7126524793,3.4691955544|H,4.6283980811,-1.365583725 5,2.05523199|C,2.6089381645,-0.4866638306,0.3389737447|C,3.7140877607, -0.3729919198,-0.4013899964|H,1.6296109507,-0.2038194988,-0.08833316|H ,4.7133476504,-0.6378575634,-0.0324254317|H,3.6848548044,-0.0032774902 ,-1.4345311993||Version=EM64W-G09RevD.01|State=1-A|HF=0.0487972|RMSD=2 .519e-009|RMSF=1.745e-005|Dipole=0.0161552,-0.0021387,-0.0000882|PG=C0 1 [X(C4H6)]||@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson 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 Thu Nov 26 13:38:32 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\parti_cis_butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.5532849656,-0.9634202304,1.7066545108 C,0,3.5986594778,-1.3618154428,2.4352756654 H,0,1.5387387965,-0.9822808692,2.1448488121 H,0,3.4853143982,-1.7126524793,3.4691955544 H,0,4.6283980811,-1.3655837255,2.05523199 C,0,2.6089381645,-0.4866638306,0.3389737447 C,0,3.7140877607,-0.3729919198,-0.4013899964 H,0,1.6296109507,-0.2038194988,-0.08833316 H,0,4.7133476504,-0.6378575634,-0.0324254317 H,0,3.6848548044,-0.0032774902,-1.4345311993 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1053 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4495 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0977 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0976 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3351 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.1053 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0976 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0977 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8193 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 125.6653 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 114.5154 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.909 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 123.1366 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 114.9544 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 125.6653 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 114.5154 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.8193 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 123.1366 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 121.909 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 114.9544 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -180.0 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -179.9999 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -179.9999 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0001 calculate D2E/DX2 analytically ! ! D9 D(1,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,6,7,10) -180.0 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) -180.0 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.553285 -0.963420 1.706655 2 6 0 3.598659 -1.361815 2.435276 3 1 0 1.538739 -0.982281 2.144849 4 1 0 3.485314 -1.712652 3.469196 5 1 0 4.628398 -1.365584 2.055232 6 6 0 2.608938 -0.486664 0.338974 7 6 0 3.714088 -0.372992 -0.401390 8 1 0 1.629611 -0.203819 -0.088333 9 1 0 4.713348 -0.637858 -0.032425 10 1 0 3.684855 -0.003277 -1.434531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335071 0.000000 3 H 1.105294 2.114632 0.000000 4 H 2.129925 1.097690 2.465054 0.000000 5 H 2.142274 1.097638 3.114634 1.851051 0.000000 6 C 1.449464 2.477886 2.156884 3.474100 2.792179 7 C 2.477886 3.006288 3.403925 4.102251 2.802890 8 H 2.156884 3.403925 2.366720 4.286750 3.864879 9 H 2.792179 2.802890 3.864879 3.863237 2.212491 10 H 3.474100 4.102251 4.286750 5.196953 3.863237 6 7 8 9 10 6 C 0.000000 7 C 1.335071 0.000000 8 H 1.105294 2.114632 0.000000 9 H 2.142274 1.097638 3.114634 0.000000 10 H 2.129925 1.097690 2.465054 1.851051 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 0.724732 0.574873 0.000001 2 6 0 1.503144 -0.509788 0.000000 3 1 0 1.183360 1.580524 0.000002 4 1 0 2.598476 -0.437876 0.000000 5 1 0 1.106245 -1.533155 -0.000002 6 6 0 -0.724732 0.574873 0.000000 7 6 0 -1.503144 -0.509788 0.000000 8 1 0 -1.183360 1.580524 -0.000002 9 1 0 -1.106245 -1.533155 0.000002 10 1 0 -2.598476 -0.437876 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7827828 5.8949108 4.5923254 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 70.0073641346 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: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\Dielsalders\parti_cis_butadiene.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(RAM1) = 0.487971853441E-01 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=4.01D-01 Max=3.65D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=5.38D-02 Max=2.45D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=5.12D-03 Max=2.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=4.06D-04 Max=2.29D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=4.02D-05 Max=1.90D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=3.75D-06 Max=2.24D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 31 RMS=4.97D-07 Max=2.00D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 2 RMS=4.13D-08 Max=1.76D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=4.40D-09 Max=1.86D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 35.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -1.32733 -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 4.136325 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207979 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.880349 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.887322 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.888025 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136325 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.207979 0.000000 0.000000 0.000000 8 H 0.000000 0.880349 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 -0.136325 2 C -0.207979 3 H 0.119651 4 H 0.112678 5 H 0.111975 6 C -0.136325 7 C -0.207979 8 H 0.119651 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 2 C 0.016674 6 C -0.016674 7 C 0.016674 APT charges: 1 1 C -0.085600 2 C -0.194296 3 H 0.093322 4 H 0.104455 5 H 0.082118 6 C -0.085600 7 C -0.194296 8 H 0.093322 9 H 0.082118 10 H 0.104455 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007723 2 C -0.007723 6 C 0.007723 7 C -0.007723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0414 Z= 0.0000 Tot= 0.0414 N-N= 7.000736413464D+01 E-N=-1.117213006955D+02 KE=-1.339903652460D+01 Exact polarizability: 55.393 0.000 43.663 0.000 0.000 6.766 Approx polarizability: 34.902 0.000 33.698 0.000 0.000 4.951 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -39.4293 -0.3438 -0.2361 -0.1031 -0.0005 0.9267 Low frequencies --- 2.5948 312.4391 485.2250 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.2426785 0.2085348 4.3410647 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -39.4289 312.4391 485.2250 Red. masses -- 1.4870 2.6015 1.1394 Frc consts -- 0.0014 0.1496 0.1581 IR Inten -- 0.0000 0.0339 7.9382 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 -0.10 0.00 0.00 0.00 -0.07 2 6 0.00 0.00 -0.08 0.24 0.08 0.00 0.00 0.00 0.04 3 1 0.00 0.00 0.49 -0.12 -0.04 0.00 0.00 0.00 0.22 4 1 0.00 0.00 0.12 0.22 0.36 0.00 0.00 0.00 0.55 5 1 0.00 0.00 -0.47 0.48 -0.02 0.00 0.00 0.00 -0.38 6 6 0.00 0.00 -0.12 0.00 -0.10 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 0.08 -0.24 0.08 0.00 0.00 0.00 0.04 8 1 0.00 0.00 -0.49 0.12 -0.04 0.00 0.00 0.00 0.22 9 1 0.00 0.00 0.47 -0.48 -0.02 0.00 0.00 0.00 -0.38 10 1 0.00 0.00 -0.12 -0.22 0.36 0.00 0.00 0.00 0.55 4 5 6 A A A Frequencies -- 587.7411 695.3786 942.6497 Red. masses -- 2.1427 1.3095 1.1497 Frc consts -- 0.4361 0.3731 0.6019 IR Inten -- 0.2945 0.0000 39.9591 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.18 0.00 0.00 0.00 0.12 0.00 0.00 0.08 2 6 -0.07 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 3 1 0.02 0.20 0.00 0.00 0.00 0.14 0.00 0.00 -0.62 4 1 -0.06 -0.36 0.00 0.00 0.00 -0.56 0.00 0.00 0.19 5 1 -0.48 0.20 0.00 0.00 0.00 0.39 0.00 0.00 -0.27 6 6 0.11 -0.18 0.00 0.00 0.00 -0.12 0.00 0.00 0.08 7 6 -0.07 -0.05 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 8 1 0.02 -0.20 0.00 0.00 0.00 -0.14 0.00 0.00 -0.62 9 1 -0.48 -0.20 0.00 0.00 0.00 -0.39 0.00 0.00 -0.27 10 1 -0.06 0.36 0.00 0.00 0.00 0.56 0.00 0.00 0.19 7 8 9 A A A Frequencies -- 958.8017 997.5611 1051.0641 Red. masses -- 1.3904 1.4270 1.3836 Frc consts -- 0.7531 0.8367 0.9006 IR Inten -- 0.0232 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 -0.05 2 6 0.12 0.02 0.00 0.00 0.00 0.01 0.00 0.00 0.12 3 1 -0.07 0.06 0.00 0.00 0.00 0.65 0.00 0.00 0.02 4 1 0.13 -0.54 0.00 0.00 0.00 -0.02 0.00 0.00 -0.48 5 1 -0.36 0.18 0.00 0.00 0.00 0.23 0.00 0.00 -0.50 6 6 -0.06 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.05 7 6 -0.12 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 -0.12 8 1 0.07 0.06 0.00 0.00 0.00 -0.65 0.00 0.00 -0.02 9 1 0.36 0.18 0.00 0.00 0.00 -0.23 0.00 0.00 0.50 10 1 -0.13 -0.54 0.00 0.00 0.00 0.02 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 1054.9184 1085.6083 1187.8818 Red. masses -- 1.3389 1.6557 1.4583 Frc consts -- 0.8779 1.1497 1.2124 IR Inten -- 91.9502 2.8763 0.0547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.08 0.09 0.00 0.10 0.08 0.00 2 6 0.00 0.00 0.12 -0.12 -0.03 0.00 0.04 -0.05 0.00 3 1 0.00 0.00 -0.02 0.25 0.00 0.00 0.62 -0.17 0.00 4 1 0.00 0.00 -0.48 -0.13 0.48 0.00 0.05 -0.04 0.00 5 1 0.00 0.00 -0.50 0.35 -0.19 0.00 0.21 -0.11 0.00 6 6 0.00 0.00 -0.03 0.08 -0.09 0.00 -0.10 0.08 0.00 7 6 0.00 0.00 0.12 -0.12 0.03 0.00 -0.04 -0.05 0.00 8 1 0.00 0.00 -0.02 0.25 0.00 0.00 -0.62 -0.17 0.00 9 1 0.00 0.00 -0.50 0.35 0.19 0.00 -0.21 -0.11 0.00 10 1 0.00 0.00 -0.48 -0.13 -0.48 0.00 -0.05 -0.04 0.00 13 14 15 A A A Frequencies -- 1289.4013 1357.5872 1401.8056 Red. masses -- 1.1414 1.4155 1.0915 Frc consts -- 1.1181 1.5370 1.2637 IR Inten -- 0.0492 0.0004 0.9390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.00 0.09 0.07 0.00 -0.03 0.04 0.00 2 6 0.00 0.07 0.00 -0.01 -0.07 0.00 -0.02 0.03 0.00 3 1 0.60 -0.30 0.00 -0.44 0.31 0.00 0.12 -0.03 0.00 4 1 0.00 0.04 0.00 0.02 -0.14 0.00 0.02 -0.50 0.00 5 1 -0.17 0.13 0.00 0.37 -0.21 0.00 0.45 -0.16 0.00 6 6 -0.04 0.02 0.00 -0.09 0.07 0.00 -0.03 -0.04 0.00 7 6 0.00 -0.07 0.00 0.01 -0.07 0.00 -0.02 -0.03 0.00 8 1 0.60 0.30 0.00 0.44 0.31 0.00 0.12 0.03 0.00 9 1 -0.17 -0.13 0.00 -0.37 -0.21 0.00 0.45 0.16 0.00 10 1 0.00 -0.04 0.00 -0.02 -0.14 0.00 0.02 0.50 0.00 16 17 18 A A A Frequencies -- 1451.3451 1836.4210 1867.0331 Red. masses -- 1.3882 7.6699 9.5411 Frc consts -- 1.7228 15.2399 19.5953 IR Inten -- 4.1907 0.9008 0.4527 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.00 0.25 -0.33 0.00 -0.42 0.29 0.00 2 6 -0.04 0.08 0.00 -0.22 0.30 0.00 0.22 -0.29 0.00 3 1 0.09 -0.09 0.00 -0.30 -0.06 0.00 0.01 0.15 0.00 4 1 0.01 -0.52 0.00 -0.20 -0.10 0.00 0.20 0.01 0.00 5 1 0.42 -0.12 0.00 0.16 0.16 0.00 -0.16 -0.16 0.00 6 6 0.10 -0.02 0.00 0.25 0.33 0.00 0.42 0.29 0.00 7 6 0.04 0.08 0.00 -0.22 -0.30 0.00 -0.22 -0.29 0.00 8 1 -0.09 -0.09 0.00 -0.30 0.06 0.00 -0.01 0.15 0.00 9 1 -0.42 -0.12 0.00 0.16 -0.16 0.00 0.16 -0.16 0.00 10 1 -0.01 -0.52 0.00 -0.20 0.10 0.00 -0.20 0.01 0.00 19 20 21 A A A Frequencies -- 3141.0978 3149.2411 3178.3869 Red. masses -- 1.0754 1.0806 1.1034 Frc consts -- 6.2514 6.3141 6.5675 IR Inten -- 0.1741 15.7399 9.3061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 0.00 -0.02 -0.05 0.00 -0.01 -0.02 0.00 2 6 0.01 0.01 0.00 0.02 0.02 0.00 -0.05 -0.04 0.00 3 1 0.27 0.61 0.00 0.26 0.57 0.00 0.09 0.21 0.00 4 1 -0.13 0.00 0.00 -0.20 0.00 0.00 0.47 0.01 0.00 5 1 -0.06 -0.17 0.00 -0.08 -0.22 0.00 0.15 0.44 0.00 6 6 -0.02 0.05 0.00 0.02 -0.05 0.00 -0.01 0.02 0.00 7 6 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.05 0.04 0.00 8 1 0.27 -0.61 0.00 -0.26 0.57 0.00 0.09 -0.21 0.00 9 1 -0.06 0.17 0.00 0.08 -0.22 0.00 0.15 -0.44 0.00 10 1 -0.13 0.00 0.00 0.20 0.00 0.00 0.47 -0.01 0.00 22 23 24 A A A Frequencies -- 3180.2756 3214.3743 3215.9506 Red. masses -- 1.1040 1.0541 1.0532 Frc consts -- 6.5790 6.4169 6.4179 IR Inten -- 19.3336 41.4443 17.7863 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.04 0.00 0.03 -0.04 0.00 -0.03 0.04 0.00 3 1 -0.13 -0.29 0.00 0.01 0.03 0.00 -0.01 -0.02 0.00 4 1 -0.44 -0.01 0.00 -0.50 -0.04 0.00 0.51 0.04 0.00 5 1 -0.15 -0.43 0.00 0.19 0.45 0.00 -0.19 -0.45 0.00 6 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.04 0.00 0.03 0.04 0.00 0.03 0.04 0.00 8 1 0.13 -0.29 0.00 0.01 -0.03 0.00 0.01 -0.02 0.00 9 1 0.15 -0.43 0.00 0.19 -0.45 0.00 0.19 -0.45 0.00 10 1 0.44 -0.01 0.00 -0.50 0.04 0.00 -0.51 0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 86.83828 306.15242 392.99070 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99742 0.28291 0.22040 Rotational constants (GHZ): 20.78278 5.89491 4.59233 1 imaginary frequencies ignored. Zero-point vibrational energy 225150.3 (Joules/Mol) 53.81221 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.53 698.13 845.63 1000.49 1356.26 (Kelvin) 1379.50 1435.27 1512.24 1517.79 1561.95 1709.09 1855.16 1953.26 2016.88 2088.16 2642.20 2686.24 4519.33 4531.05 4572.98 4575.70 4624.76 4627.03 Zero-point correction= 0.085755 (Hartree/Particle) Thermal correction to Energy= 0.089776 Thermal correction to Enthalpy= 0.090720 Thermal correction to Gibbs Free Energy= 0.059720 Sum of electronic and zero-point Energies= 0.134552 Sum of electronic and thermal Energies= 0.138573 Sum of electronic and thermal Enthalpies= 0.139517 Sum of electronic and thermal Free Energies= 0.108517 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.335 13.702 65.244 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.861 Vibrational 54.558 7.740 3.499 Vibration 1 0.701 1.650 1.349 Vibration 2 0.841 1.283 0.696 Vibration 3 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.339415D-27 -27.469269 -63.250329 Total V=0 0.944730D+12 11.975308 27.574165 Vib (Bot) 0.593960D-39 -39.226243 -90.321762 Vib (Bot) 1 0.604356D+00 -0.218707 -0.503591 Vib (Bot) 2 0.343130D+00 -0.464541 -1.069645 Vib (Bot) 3 0.257255D+00 -0.589637 -1.357689 Vib (V=0) 0.165323D+01 0.218334 0.502732 Vib (V=0) 1 0.128438D+01 0.108692 0.250273 Vib (V=0) 2 0.110641D+01 0.043918 0.101125 Vib (V=0) 3 0.106230D+01 0.026247 0.060435 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.365900D+05 4.563362 10.507529 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026256 -0.000006847 0.000029367 2 6 0.000008638 0.000014496 -0.000044186 3 1 0.000015207 0.000000678 -0.000007718 4 1 0.000000585 -0.000006646 0.000018516 5 1 0.000001717 -0.000002613 0.000006714 6 6 -0.000023880 0.000013509 -0.000029085 7 6 0.000005043 -0.000016301 0.000044113 8 1 0.000014587 -0.000004637 0.000007550 9 1 0.000002265 0.000002081 -0.000006737 10 1 0.000002094 0.000006280 -0.000018535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044186 RMS 0.000017453 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030096 RMS 0.000011462 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00021 0.01985 0.02155 0.02730 0.02791 Eigenvalues --- 0.04942 0.04974 0.09810 0.10007 0.11305 Eigenvalues --- 0.11709 0.12311 0.12547 0.15947 0.20751 Eigenvalues --- 0.35395 0.35415 0.35898 0.36022 0.37613 Eigenvalues --- 0.37629 0.52726 0.81883 0.84177 Eigenvalue 1 is -2.14D-04 should be greater than 0.000000 Eigenvector: D5 D7 D6 D8 D2 1 -0.51759 -0.49949 -0.49949 -0.48139 -0.02212 D11 D1 D12 D10 D3 1 -0.02212 -0.01175 -0.01175 0.00723 0.00723 Angle between quadratic step and forces= 22.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016342 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 2.52292 0.00000 0.00000 0.00000 0.00000 2.52292 R2 2.08870 -0.00002 0.00000 -0.00007 -0.00007 2.08863 R3 2.73909 0.00000 0.00000 0.00005 0.00005 2.73914 R4 2.07433 0.00002 0.00000 0.00006 0.00006 2.07440 R5 2.07424 0.00000 0.00000 -0.00001 -0.00001 2.07423 R6 2.52292 0.00000 0.00000 0.00000 0.00000 2.52292 R7 2.08870 -0.00002 0.00000 -0.00007 -0.00007 2.08863 R8 2.07424 0.00000 0.00000 -0.00001 -0.00001 2.07423 R9 2.07433 0.00002 0.00000 0.00006 0.00006 2.07440 A1 2.09124 0.00002 0.00000 0.00009 0.00009 2.09133 A2 2.19327 -0.00003 0.00000 -0.00016 -0.00016 2.19312 A3 1.99867 0.00001 0.00000 0.00006 0.00006 1.99874 A4 2.12771 0.00000 0.00000 -0.00002 -0.00002 2.12770 A5 2.14914 0.00001 0.00000 0.00010 0.00010 2.14924 A6 2.00633 -0.00001 0.00000 -0.00009 -0.00009 2.00625 A7 2.19327 -0.00003 0.00000 -0.00016 -0.00016 2.19312 A8 1.99867 0.00001 0.00000 0.00006 0.00006 1.99874 A9 2.09124 0.00002 0.00000 0.00009 0.00009 2.09133 A10 2.14914 0.00001 0.00000 0.00010 0.00010 2.14924 A11 2.12771 0.00000 0.00000 -0.00002 -0.00002 2.12770 A12 2.00633 -0.00001 0.00000 -0.00009 -0.00009 2.00625 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 0.00001 0.00001 0.00001 D6 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.000364 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.101297D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3351 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1053 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4495 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0977 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0976 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3351 -DE/DX = 0.0 ! ! R7 R(6,8) 1.1053 -DE/DX = 0.0 ! ! R8 R(7,9) 1.0976 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0977 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.8193 -DE/DX = 0.0 ! ! A2 A(2,1,6) 125.6653 -DE/DX = 0.0 ! ! A3 A(3,1,6) 114.5154 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.909 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.1366 -DE/DX = 0.0 ! ! A6 A(4,2,5) 114.9544 -DE/DX = 0.0 ! ! A7 A(1,6,7) 125.6653 -DE/DX = 0.0 ! ! A8 A(1,6,8) 114.5154 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8193 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.1366 -DE/DX = 0.0 ! ! A11 A(6,7,10) 121.909 -DE/DX = 0.0 ! ! A12 A(9,7,10) 114.9544 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -180.0 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 180.0 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 0.0001 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -179.9999 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -179.9999 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0001 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) 0.0 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) 180.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) -180.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RAM1|ZDO|C4H6|AO2013|26-Nov-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,2.5532849656,-0.9634202304,1.7066545108|C,3.5986 594778,-1.3618154428,2.4352756654|H,1.5387387965,-0.9822808692,2.14484 88121|H,3.4853143982,-1.7126524793,3.4691955544|H,4.6283980811,-1.3655 837255,2.05523199|C,2.6089381645,-0.4866638306,0.3389737447|C,3.714087 7607,-0.3729919198,-0.4013899964|H,1.6296109507,-0.2038194988,-0.08833 316|H,4.7133476504,-0.6378575634,-0.0324254317|H,3.6848548044,-0.00327 74902,-1.4345311993||Version=EM64W-G09RevD.01|State=1-A|HF=0.0487972|R MSD=3.771e-010|RMSF=1.745e-005|ZeroPoint=0.0857552|Thermal=0.0897756|D ipole=0.0161552,-0.0021387,-0.0000882|DipoleDeriv=-0.1170487,0.0369103 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you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 13:38:35 2015.