Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2460. 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 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\i\cis butadiene.chk Default route: MaxDisk=10GB -------------------------------------------- # opt=(calcfc,ts) freq am1 geom=connectivity -------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44749 -0.53056 -0.00055 H 0.91228 -1.45708 0.00017 H 2.51749 -0.5308 -0.00112 C 0.77016 0.64324 -0.00074 H 1.30538 1.56976 -0.00146 C -0.76984 0.6436 0.00008 H -1.30462 1.57037 -0.00007 C -1.44771 -0.52988 0.00099 H -2.51771 -0.52963 0.00156 H -0.91292 -1.45665 0.00114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.54 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3552 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.0 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 120.0 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 120.0 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.0 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 120.0 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 120.0 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -179.9999 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.447491 -0.530555 -0.000550 2 1 0 0.912276 -1.457078 0.000171 3 1 0 2.517491 -0.530804 -0.001120 4 6 0 0.770163 0.643240 -0.000740 5 1 0 1.305379 1.569763 -0.001460 6 6 0 -0.769836 0.643598 0.000079 7 1 0 -1.304621 1.570370 -0.000071 8 6 0 -1.447709 -0.529882 0.000990 9 1 0 -2.517709 -0.529633 0.001559 10 1 0 -0.912924 -1.456653 0.001141 --------------------------------------------------------------------- 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 3.965200 3.553160 5.035200 3.490808 4.361590 10 H 2.535590 1.825200 3.553160 2.691159 3.752342 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 2.425200 1.070000 0.000000 10 H 2.105120 3.052261 1.070000 1.853294 0.000000 Stoichiometry C4H6 Framework group CS[X(C4H6)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.547698 1.447600 2 1 0 -0.000001 -1.474345 0.912600 3 1 0 0.000001 -0.547698 2.517600 4 6 0 0.000000 0.625940 0.770000 5 1 0 0.000000 1.552587 1.305000 6 6 0 0.000000 0.625940 -0.770000 7 1 0 0.000000 1.552587 -1.305000 8 6 0 0.000000 -0.547698 -1.447600 9 1 0 0.000001 -0.547698 -2.517600 10 1 0 -0.000001 -1.474345 -0.912600 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204517 6.1325016 4.6432668 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 11 symmetry adapted basis functions of A' symmetry. There are 11 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 70.1021267488 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") The electronic state of the initial guess is 1-A'. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 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) = 0.635356577205E-01 A.U. after 11 cycles NFock= 10 Conv=0.31D-08 -V/T= 1.0047 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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871908. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 15 RMS=2.37D-02 Max=1.15D-01 NDo= 15 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 15 RMS=2.60D-03 Max=2.05D-02 NDo= 18 LinEq1: Iter= 2 NonCon= 15 RMS=3.73D-04 Max=3.09D-03 NDo= 18 LinEq1: Iter= 3 NonCon= 15 RMS=4.68D-05 Max=2.09D-04 NDo= 18 LinEq1: Iter= 4 NonCon= 15 RMS=4.55D-06 Max=1.95D-05 NDo= 18 LinEq1: Iter= 5 NonCon= 15 RMS=5.50D-07 Max=2.58D-06 NDo= 18 LinEq1: Iter= 6 NonCon= 15 RMS=4.72D-08 Max=1.92D-07 NDo= 18 LinEq1: Iter= 7 NonCon= 0 RMS=5.34D-09 Max=2.09D-08 NDo= 18 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. 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 -- -1.31388 -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 0.885508 0.000000 10 H 0.000000 0.000000 0.000000 0.884894 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 0.114492 10 H 0.115106 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 APT 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 0.114492 10 H 0.115106 Sum of APT charges = 0.00000 APT 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= 0.0038 Z= 0.0000 Tot= 0.0038 N-N= 7.010212674875D+01 E-N=-1.119049541723D+02 KE=-1.339283482138D+01 Symmetry A' KE=-7.644980648761D+00 Symmetry A" KE=-5.747854172620D+00 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 5.095 0.000 35.390 0.000 0.000 31.241 Calling FoFJK, ICntrl= 100147 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 -0.023579168 0.045341353 -0.000008724 2 1 -0.000020140 -0.020854200 0.000009788 3 1 0.019113535 -0.004680296 -0.000007966 4 6 -0.057041202 -0.039611835 0.000048947 5 1 0.001545770 0.019818924 -0.000010139 6 6 0.057022795 -0.039638356 -0.000011727 7 1 -0.001536564 0.019819640 -0.000008499 8 6 0.023600227 0.045330383 -0.000033820 9 1 -0.019115707 -0.004671407 0.000012369 10 1 0.000010453 -0.020854207 0.000009771 ------------------------------------------------------------------- Cartesian Forces: Max 0.057041202 RMS 0.024016555 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.059981214 RMS 0.016348077 Search for a saddle point. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00792 0.01792 0.01809 0.02887 0.02946 Eigenvalues --- 0.05466 0.05639 0.09690 0.09843 0.10226 Eigenvalues --- 0.11202 0.12859 0.13256 0.17014 0.26706 Eigenvalues --- 0.39712 0.39738 0.40765 0.41047 0.41964 Eigenvalues --- 0.42070 0.58671 0.75249 0.84449 Eigenvectors required to have negative eigenvalues: D6 D8 D5 D7 D1 1 -0.55249 -0.48685 -0.48685 -0.42122 -0.11612 D12 D11 D3 D2 D10 1 -0.11612 -0.07435 -0.07435 -0.05049 -0.05049 RFO step: Lambda0=0.000000000D+00 Lambda=-2.78557725D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.972 Iteration 1 RMS(Cart)= 0.09161007 RMS(Int)= 0.00373070 Iteration 2 RMS(Cart)= 0.00463213 RMS(Int)= 0.00000911 Iteration 3 RMS(Cart)= 0.00001254 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.12D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01807 0.00000 0.04673 0.04673 2.06874 R2 2.02201 0.01911 0.00000 0.04384 0.04384 2.06585 R3 2.56096 -0.01940 0.00000 -0.03177 -0.03177 2.52919 R4 2.02201 0.01793 0.00000 0.05446 0.05446 2.07647 R5 2.91018 -0.05998 0.00000 -0.20135 -0.20135 2.70883 R6 2.02201 0.01793 0.00000 0.05446 0.05446 2.07647 R7 2.56096 -0.01940 0.00000 -0.03177 -0.03177 2.52919 R8 2.02201 0.01911 0.00000 0.04384 0.04384 2.06585 R9 2.02201 0.01807 0.00000 0.04673 0.04673 2.06874 A1 2.09440 -0.01017 0.00000 -0.06361 -0.06361 2.03078 A2 2.09440 0.01089 0.00000 0.03535 0.03535 2.12974 A3 2.09440 -0.00072 0.00000 0.02827 0.02827 2.12266 A4 2.09440 -0.00322 0.00000 0.00042 0.00042 2.09482 A5 2.09440 0.02378 0.00000 0.07243 0.07243 2.16682 A6 2.09440 -0.02056 0.00000 -0.07285 -0.07285 2.02154 A7 2.09440 -0.02056 0.00000 -0.07285 -0.07285 2.02154 A8 2.09440 0.02378 0.00000 0.07243 0.07243 2.16682 A9 2.09440 -0.00322 0.00000 0.00042 0.00042 2.09482 A10 2.09440 -0.00072 0.00000 0.02827 0.02827 2.12266 A11 2.09440 0.01089 0.00000 0.03535 0.03535 2.12974 A12 2.09440 -0.01017 0.00000 -0.06361 -0.06361 2.03078 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 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.059981 0.000450 NO RMS Force 0.016348 0.000300 NO Maximum Displacement 0.213995 0.001800 NO RMS Displacement 0.093443 0.001200 NO Predicted change in Energy=-1.517084D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467934 -0.511328 -0.000570 2 1 0 1.025491 -1.512667 0.000136 3 1 0 2.560078 -0.463321 -0.001174 4 6 0 0.716878 0.596460 -0.000690 5 1 0 1.195796 1.585419 -0.001409 6 6 0 -0.716572 0.596793 0.000073 7 1 0 -1.195031 1.585975 -0.000137 8 6 0 -1.468143 -0.510646 0.000992 9 1 0 -2.560264 -0.462130 0.001550 10 1 0 -1.026166 -1.512190 0.001228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094731 0.000000 3 H 1.093198 1.859055 0.000000 4 C 1.338387 2.131586 2.126152 0.000000 5 H 2.114334 3.102764 2.461422 1.098819 0.000000 6 C 2.449490 2.735801 3.443876 1.433450 2.152798 7 H 3.389700 3.812126 4.277904 2.152798 2.390828 8 C 2.936078 2.687426 4.028500 2.449490 3.389700 9 H 4.028500 3.736479 5.120343 3.443876 4.277904 10 H 2.687426 2.051657 3.736479 2.735801 3.812126 6 7 8 9 10 6 C 0.000000 7 H 1.098819 0.000000 8 C 1.338387 2.114334 0.000000 9 H 2.126152 2.461422 1.093198 0.000000 10 H 2.131586 3.102764 1.094731 1.859055 0.000000 Stoichiometry C4H6 Framework group CS[X(C4H6)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.519279 1.468039 2 1 0 0.000000 -1.520721 1.025829 3 1 0 0.000000 -0.471018 2.560171 4 6 0 0.000000 0.588335 0.716725 5 1 0 0.000000 1.577405 1.195414 6 6 0 0.000000 0.588335 -0.716725 7 1 0 0.000000 1.577405 -1.195414 8 6 0 0.000000 -0.519279 -1.468039 9 1 0 0.000000 -0.471018 -2.560171 10 1 0 0.000000 -1.520721 -1.025829 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3042264 6.1433015 4.7163192 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 11 symmetry adapted basis functions of A' symmetry. There are 11 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 70.3140138611 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\i\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. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=5.46D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.496305939422E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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 -0.000763917 0.004907971 -0.000001895 2 1 0.002037170 -0.002898139 0.000000265 3 1 0.002717357 -0.001235663 -0.000000854 4 6 0.014600886 -0.004562807 -0.000005619 5 1 0.001448594 0.003783978 -0.000002556 6 6 -0.014603004 -0.004556016 0.000009915 7 1 -0.001446836 0.003784651 -0.000001016 8 6 0.000766197 0.004907615 -0.000002709 9 1 -0.002717930 -0.001234399 0.000002037 10 1 -0.002038517 -0.002897192 0.000002433 ------------------------------------------------------------------- Cartesian Forces: Max 0.014603004 RMS 0.004446376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020040093 RMS 0.004722049 Search for a saddle point. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00792 0.01792 0.01809 0.02886 0.02945 Eigenvalues --- 0.05465 0.05639 0.09150 0.09690 0.10200 Eigenvalues --- 0.11202 0.12859 0.13393 0.17014 0.31832 Eigenvalues --- 0.39712 0.39741 0.40475 0.41047 0.42070 Eigenvalues --- 0.42114 0.59501 0.75249 0.87171 Eigenvectors required to have negative eigenvalues: D6 D8 D5 D7 D1 1 0.55121 0.48685 0.48685 0.42250 0.11676 D12 D3 D11 D2 D10 1 0.11676 0.07498 0.07498 0.04985 0.04985 RFO step: Lambda0=0.000000000D+00 Lambda=-1.54450471D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02583432 RMS(Int)= 0.00019208 Iteration 2 RMS(Cart)= 0.00019496 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.40D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06874 0.00183 0.00000 0.00862 0.00862 2.07736 R2 2.06585 0.00266 0.00000 0.00845 0.00845 2.07429 R3 2.52919 0.00160 0.00000 -0.00832 -0.00832 2.52087 R4 2.07647 0.00404 0.00000 0.01057 0.01057 2.08704 R5 2.70883 0.02004 0.00000 0.04386 0.04386 2.75269 R6 2.07647 0.00404 0.00000 0.01057 0.01057 2.08704 R7 2.52919 0.00160 0.00000 -0.00832 -0.00832 2.52087 R8 2.06585 0.00266 0.00000 0.00845 0.00845 2.07429 R9 2.06874 0.00183 0.00000 0.00862 0.00862 2.07736 A1 2.03078 -0.00302 0.00000 -0.02829 -0.02829 2.00249 A2 2.12974 0.00325 0.00000 0.01299 0.01299 2.14273 A3 2.12266 -0.00023 0.00000 0.01530 0.01530 2.13796 A4 2.09482 -0.00407 0.00000 0.01228 0.01228 2.10710 A5 2.16682 0.00886 0.00000 0.00967 0.00967 2.17649 A6 2.02154 -0.00479 0.00000 -0.02195 -0.02195 1.99960 A7 2.02154 -0.00479 0.00000 -0.02195 -0.02195 1.99960 A8 2.16682 0.00886 0.00000 0.00967 0.00967 2.17649 A9 2.09482 -0.00407 0.00000 0.01228 0.01228 2.10710 A10 2.12266 -0.00023 0.00000 0.01530 0.01530 2.13796 A11 2.12974 0.00325 0.00000 0.01299 0.01299 2.14273 A12 2.03078 -0.00302 0.00000 -0.02829 -0.02829 2.00249 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 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.020040 0.000450 NO RMS Force 0.004722 0.000300 NO Maximum Displacement 0.077159 0.001800 NO RMS Displacement 0.025840 0.001200 NO Predicted change in Energy=-7.772214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487710 -0.506040 -0.000582 2 1 0 1.066318 -1.521360 0.000118 3 1 0 2.584574 -0.464009 -0.001185 4 6 0 0.728482 0.590817 -0.000693 5 1 0 1.187909 1.595134 -0.001409 6 6 0 -0.728179 0.591156 0.000081 7 1 0 -1.187140 1.595686 -0.000146 8 6 0 -1.487916 -0.505348 0.001000 9 1 0 -2.584761 -0.462807 0.001564 10 1 0 -1.066996 -1.520864 0.001253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099294 0.000000 3 H 1.097670 1.850160 0.000000 4 C 1.333987 2.139025 2.134885 0.000000 5 H 2.122454 3.118865 2.488120 1.104411 0.000000 6 C 2.472651 2.771813 3.476738 1.456662 2.163185 7 H 3.401774 3.846303 4.297460 2.163185 2.375049 8 C 2.975626 2.748890 4.072701 2.472651 3.401774 9 H 4.072701 3.801436 5.169336 3.476738 4.297460 10 H 2.748890 2.133315 3.801436 2.771813 3.846303 6 7 8 9 10 6 C 0.000000 7 H 1.104411 0.000000 8 C 1.333987 2.122454 0.000000 9 H 2.134885 2.488120 1.097670 0.000000 10 H 2.139025 3.118865 1.099294 1.850160 0.000000 Stoichiometry C4H6 Framework group CS[X(C4H6)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.513870 1.487813 2 1 0 0.000000 -1.529289 1.066657 3 1 0 0.000000 -0.471585 2.584668 4 6 0 0.000000 0.582810 0.728331 5 1 0 0.000000 1.587233 1.187524 6 6 0 0.000000 0.582810 -0.728331 7 1 0 0.000000 1.587233 -1.187524 8 6 0 0.000000 -0.513870 -1.487813 9 1 0 0.000000 -0.471585 -2.584668 10 1 0 0.000000 -1.529289 -1.066657 --------------------------------------------------------------------- Rotational constants (GHZ): 20.4462669 5.9837426 4.6290259 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 11 symmetry adapted basis functions of A' symmetry. There are 11 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 70.0647788798 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\i\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. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=1.52D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.489474694023E-01 A.U. after 10 cycles NFock= 9 Conv=0.25D-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 0.001351400 -0.001482785 -0.000000033 2 1 0.000844890 0.000555906 -0.000000699 3 1 -0.000219122 0.000627060 -0.000000185 4 6 -0.006027286 0.000779335 0.000002841 5 1 0.000382686 -0.000478663 0.000000026 6 6 0.006027648 0.000776532 -0.000003571 7 1 -0.000382908 -0.000478485 0.000000433 8 6 -0.001352088 -0.001482157 0.000001405 9 1 0.000219413 0.000626958 -0.000000418 10 1 -0.000844631 0.000556299 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.006027648 RMS 0.001689184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003728435 RMS 0.001436390 Search for a saddle point. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00792 0.01792 0.01809 0.02885 0.02944 Eigenvalues --- 0.05465 0.05639 0.09112 0.09690 0.11202 Eigenvalues --- 0.11224 0.12859 0.13404 0.17014 0.31343 Eigenvalues --- 0.39712 0.39782 0.41047 0.41736 0.42070 Eigenvalues --- 0.44997 0.58093 0.75249 0.85784 Eigenvectors required to have negative eigenvalues: D6 D5 D8 D7 D12 1 0.55063 0.48685 0.48685 0.42308 0.11704 D1 D11 D3 D10 D2 1 0.11704 0.07526 0.07526 0.04957 0.04957 RFO step: Lambda0=8.673617380D-19 Lambda=-1.70132625D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01246056 RMS(Int)= 0.00005739 Iteration 2 RMS(Cart)= 0.00006520 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.58D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07736 -0.00084 0.00000 -0.00078 -0.00078 2.07659 R2 2.07429 -0.00019 0.00000 0.00055 0.00055 2.07484 R3 2.52087 0.00137 0.00000 0.00124 0.00124 2.52211 R4 2.08704 -0.00028 0.00000 0.00158 0.00158 2.08861 R5 2.75269 -0.00367 0.00000 -0.01285 -0.01285 2.73984 R6 2.08704 -0.00028 0.00000 0.00158 0.00158 2.08861 R7 2.52087 0.00137 0.00000 0.00124 0.00124 2.52211 R8 2.07429 -0.00019 0.00000 0.00055 0.00055 2.07484 R9 2.07736 -0.00084 0.00000 -0.00078 -0.00078 2.07659 A1 2.00249 0.00005 0.00000 -0.00184 -0.00184 2.00065 A2 2.14273 0.00122 0.00000 0.00436 0.00436 2.14709 A3 2.13796 -0.00127 0.00000 -0.00251 -0.00251 2.13544 A4 2.10710 -0.00244 0.00000 -0.00735 -0.00735 2.09975 A5 2.17649 0.00373 0.00000 0.00853 0.00853 2.18502 A6 1.99960 -0.00129 0.00000 -0.00119 -0.00119 1.99841 A7 1.99960 -0.00129 0.00000 -0.00119 -0.00119 1.99841 A8 2.17649 0.00373 0.00000 0.00853 0.00853 2.18502 A9 2.10710 -0.00244 0.00000 -0.00735 -0.00735 2.09975 A10 2.13796 -0.00127 0.00000 -0.00251 -0.00251 2.13544 A11 2.14273 0.00122 0.00000 0.00436 0.00436 2.14709 A12 2.00249 0.00005 0.00000 -0.00184 -0.00184 2.00065 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003728 0.000450 NO RMS Force 0.001436 0.000300 NO Maximum Displacement 0.037014 0.001800 NO RMS Displacement 0.012456 0.001200 NO Predicted change in Energy=-8.510792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.494018 -0.505340 -0.000586 2 1 0 1.085903 -1.525626 0.000109 3 1 0 2.590642 -0.451179 -0.001194 4 6 0 0.725081 0.585532 -0.000689 5 1 0 1.183662 1.591151 -0.001405 6 6 0 -0.724780 0.585869 0.000082 7 1 0 -1.182895 1.591702 -0.000147 8 6 0 -1.494224 -0.504646 0.001003 9 1 0 -2.590823 -0.449975 0.001562 10 1 0 -1.086584 -1.525121 0.001265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098882 0.000000 3 H 1.097960 1.848966 0.000000 4 C 1.334641 2.141771 2.134265 0.000000 5 H 2.119339 3.118311 2.480062 1.105246 0.000000 6 C 2.472611 2.781544 3.473830 1.449861 2.157023 7 H 3.400507 3.855538 4.291030 2.157023 2.366557 8 C 2.988243 2.774790 4.085217 2.472611 3.400507 9 H 4.085217 3.830841 5.181465 3.473830 4.291030 10 H 2.774790 2.172487 3.830841 2.781544 3.855538 6 7 8 9 10 6 C 0.000000 7 H 1.105246 0.000000 8 C 1.334641 2.119339 0.000000 9 H 2.134265 2.480062 1.097960 0.000000 10 H 2.141771 3.118311 1.098882 1.848966 0.000000 Stoichiometry C4H6 Framework group CS[X(C4H6)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.511641 1.494121 2 1 0 0.000001 -1.532022 1.086244 3 1 0 -0.000001 -0.457225 2.590733 4 6 0 0.000000 0.579052 0.724931 5 1 0 0.000000 1.584779 1.183278 6 6 0 0.000000 0.579052 -0.724931 7 1 0 0.000000 1.584779 -1.183278 8 6 0 0.000000 -0.511641 -1.494121 9 1 0 -0.000001 -0.457225 -2.590733 10 1 0 0.000001 -1.532022 -1.086244 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6002965 5.9512703 4.6173521 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 11 symmetry adapted basis functions of A' symmetry. There are 11 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 70.0505816661 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\i\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. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=4.37D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.488376224277E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-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 0.001083996 -0.001192833 -0.000000034 2 1 0.000271423 0.000591162 -0.000000389 3 1 -0.000317659 0.000611762 -0.000000143 4 6 -0.000136324 0.000459510 -0.000000154 5 1 0.000358403 -0.000469893 0.000000050 6 6 0.000136538 0.000459447 -0.000000299 7 1 -0.000358621 -0.000469727 0.000000432 8 6 -0.001084550 -0.001192329 0.000001120 9 1 0.000317943 0.000611614 -0.000000481 10 1 -0.000271149 0.000591288 -0.000000101 ------------------------------------------------------------------- Cartesian Forces: Max 0.001192833 RMS 0.000521229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001984989 RMS 0.000755369 Search for a saddle point. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00792 0.01792 0.01809 0.02885 0.02944 Eigenvalues --- 0.05465 0.05639 0.09690 0.09962 0.11202 Eigenvalues --- 0.11479 0.12859 0.13316 0.17014 0.23364 Eigenvalues --- 0.39712 0.39756 0.41047 0.41723 0.42070 Eigenvalues --- 0.42306 0.54279 0.75249 0.81032 Eigenvectors required to have negative eigenvalues: D6 D5 D8 D7 D12 1 -0.55076 -0.48685 -0.48685 -0.42295 -0.11698 D1 D11 D3 D10 D2 1 -0.11698 -0.07520 -0.07520 -0.04963 -0.04963 RFO step: Lambda0=1.734723476D-18 Lambda=-7.25161901D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01216086 RMS(Int)= 0.00005451 Iteration 2 RMS(Cart)= 0.00006234 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.05D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07659 -0.00065 0.00000 -0.00190 -0.00190 2.07468 R2 2.07484 -0.00029 0.00000 -0.00017 -0.00017 2.07468 R3 2.52211 0.00059 0.00000 0.00069 0.00069 2.52280 R4 2.08861 -0.00028 0.00000 0.00049 0.00049 2.08911 R5 2.73984 0.00126 0.00000 -0.00120 -0.00120 2.73864 R6 2.08861 -0.00028 0.00000 0.00049 0.00049 2.08911 R7 2.52211 0.00059 0.00000 0.00069 0.00069 2.52280 R8 2.07484 -0.00029 0.00000 -0.00017 -0.00017 2.07468 R9 2.07659 -0.00065 0.00000 -0.00190 -0.00190 2.07468 A1 2.00065 0.00041 0.00000 0.00423 0.00423 2.00489 A2 2.14709 0.00048 0.00000 0.00264 0.00264 2.14973 A3 2.13544 -0.00089 0.00000 -0.00687 -0.00687 2.12857 A4 2.09975 -0.00154 0.00000 -0.00911 -0.00911 2.09064 A5 2.18502 0.00198 0.00000 0.00676 0.00676 2.19178 A6 1.99841 -0.00045 0.00000 0.00235 0.00235 2.00076 A7 1.99841 -0.00045 0.00000 0.00235 0.00235 2.00076 A8 2.18502 0.00198 0.00000 0.00676 0.00676 2.19178 A9 2.09975 -0.00154 0.00000 -0.00911 -0.00911 2.09064 A10 2.13544 -0.00089 0.00000 -0.00687 -0.00687 2.12857 A11 2.14709 0.00048 0.00000 0.00264 0.00264 2.14973 A12 2.00065 0.00041 0.00000 0.00423 0.00423 2.00489 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001985 0.000450 NO RMS Force 0.000755 0.000300 NO Maximum Displacement 0.032527 0.001800 NO RMS Displacement 0.012145 0.001200 NO Predicted change in Energy=-3.627342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.501264 -0.505621 -0.000590 2 1 0 1.103114 -1.528757 0.000100 3 1 0 2.596959 -0.436529 -0.001203 4 6 0 0.724762 0.580330 -0.000687 5 1 0 1.185814 1.585107 -0.001404 6 6 0 -0.724464 0.580667 0.000084 7 1 0 -1.185050 1.585658 -0.000143 8 6 0 -1.501471 -0.504923 0.001008 9 1 0 -2.597133 -0.435321 0.001560 10 1 0 -1.103796 -1.528244 0.001274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097876 0.000000 3 H 1.097871 1.850551 0.000000 4 C 1.335008 2.142756 2.130522 0.000000 5 H 2.114392 3.114963 2.465429 1.105507 0.000000 6 C 2.476669 2.791006 3.473693 1.449226 2.158255 7 H 3.404370 3.864619 4.288687 2.158255 2.370865 8 C 3.002736 2.798589 4.099001 2.476669 3.404370 9 H 4.099001 3.858424 5.194093 3.473693 4.288687 10 H 2.798589 2.206910 3.858424 2.791006 3.864619 6 7 8 9 10 6 C 0.000000 7 H 1.105507 0.000000 8 C 1.335008 2.114392 0.000000 9 H 2.130522 2.465429 1.097871 0.000000 10 H 2.142756 3.114963 1.097876 1.850551 0.000000 Stoichiometry C4H6 Framework group CS[X(C4H6)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.510093 1.501368 2 1 0 0.000003 -1.533322 1.103455 3 1 0 -0.000002 -0.440746 2.597047 4 6 0 0.000000 0.575678 0.724613 5 1 0 0.000000 1.580561 1.185432 6 6 0 0.000000 0.575678 -0.724613 7 1 0 0.000000 1.580561 -1.185432 8 6 0 0.000000 -0.510093 -1.501368 9 1 0 -0.000002 -0.440746 -2.597047 10 1 0 0.000003 -1.533322 -1.103455 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7521646 5.9052221 4.5970801 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 11 symmetry adapted basis functions of A' symmetry. There are 11 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 70.0143344704 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\i\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. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=4.85D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487987872354E-01 A.U. after 9 cycles NFock= 8 Conv=0.47D-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 0.000283215 -0.000332482 -0.000000020 2 1 0.000000652 0.000159724 -0.000000007 3 1 -0.000102465 0.000091644 -0.000000046 4 6 0.000321145 0.000198393 -0.000000305 5 1 -0.000222148 -0.000117345 0.000000229 6 6 -0.000321053 0.000198543 0.000000036 7 1 0.000222094 -0.000117449 -0.000000008 8 6 -0.000283369 -0.000332350 0.000000281 9 1 0.000102508 0.000091597 -0.000000155 10 1 -0.000000578 0.000159724 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332482 RMS 0.000171421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331495 RMS 0.000151098 Search for a saddle point. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00792 0.01792 0.01809 0.02885 0.02945 Eigenvalues --- 0.05465 0.05639 0.09690 0.10353 0.11202 Eigenvalues --- 0.12015 0.12859 0.13276 0.17014 0.19803 Eigenvalues --- 0.39703 0.39712 0.40860 0.41047 0.41745 Eigenvalues --- 0.42070 0.49895 0.75249 0.78949 Eigenvectors required to have negative eigenvalues: D6 D5 D8 D7 D12 1 0.55097 0.48685 0.48685 0.42274 0.11688 D1 D11 D3 D10 D2 1 0.11688 0.07510 0.07510 0.04973 0.04973 RFO step: Lambda0=0.000000000D+00 Lambda=-3.06789895D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00208307 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.63D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07468 -0.00015 0.00000 -0.00043 -0.00043 2.07425 R2 2.07468 -0.00010 0.00000 -0.00022 -0.00022 2.07445 R3 2.52280 0.00017 0.00000 0.00013 0.00013 2.52293 R4 2.08911 -0.00020 0.00000 -0.00038 -0.00038 2.08872 R5 2.73864 0.00028 0.00000 0.00037 0.00037 2.73901 R6 2.08911 -0.00020 0.00000 -0.00038 -0.00038 2.08872 R7 2.52280 0.00017 0.00000 0.00013 0.00013 2.52293 R8 2.07468 -0.00010 0.00000 -0.00022 -0.00022 2.07445 R9 2.07468 -0.00015 0.00000 -0.00043 -0.00043 2.07425 A1 2.00489 0.00011 0.00000 0.00141 0.00141 2.00629 A2 2.14973 -0.00001 0.00000 -0.00043 -0.00043 2.14930 A3 2.12857 -0.00010 0.00000 -0.00098 -0.00098 2.12759 A4 2.09064 -0.00001 0.00000 0.00070 0.00070 2.09134 A5 2.19178 0.00033 0.00000 0.00126 0.00126 2.19303 A6 2.00076 -0.00033 0.00000 -0.00195 -0.00195 1.99881 A7 2.00076 -0.00033 0.00000 -0.00195 -0.00195 1.99881 A8 2.19178 0.00033 0.00000 0.00126 0.00126 2.19303 A9 2.09064 -0.00001 0.00000 0.00070 0.00070 2.09134 A10 2.12857 -0.00010 0.00000 -0.00098 -0.00098 2.12759 A11 2.14973 -0.00001 0.00000 -0.00043 -0.00043 2.14930 A12 2.00489 0.00011 0.00000 0.00141 0.00141 2.00629 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.004592 0.001800 NO RMS Displacement 0.002083 0.001200 NO Predicted change in Energy=-1.533949D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502764 -0.505861 -0.000591 2 1 0 1.105544 -1.529113 0.000101 3 1 0 2.598184 -0.434329 -0.001207 4 6 0 0.724859 0.579171 -0.000686 5 1 0 1.183862 1.584661 -0.001402 6 6 0 -0.724561 0.579508 0.000085 7 1 0 -1.183098 1.585212 -0.000143 8 6 0 -1.502970 -0.505162 0.001008 9 1 0 -2.598357 -0.433121 0.001557 10 1 0 -1.106226 -1.528599 0.001277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097647 0.000000 3 H 1.097753 1.851088 0.000000 4 C 1.335077 2.142378 2.129913 0.000000 5 H 2.114707 3.114760 2.465082 1.105304 0.000000 6 C 2.477701 2.792055 3.473975 1.449420 2.156946 7 H 3.403886 3.864829 4.286797 2.156946 2.366960 8 C 3.005735 2.802289 4.101766 2.477701 3.403886 9 H 4.101766 3.862652 5.196541 3.473975 4.286797 10 H 2.802289 2.211771 3.862652 2.792055 3.864829 6 7 8 9 10 6 C 0.000000 7 H 1.105304 0.000000 8 C 1.335077 2.114707 0.000000 9 H 2.129913 2.465082 1.097753 0.000000 10 H 2.142378 3.114760 1.097647 1.851088 0.000000 Stoichiometry C4H6 Framework group CS[X(C4H6)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.509867 1.502867 2 1 0 0.000000 -1.533211 1.105885 3 1 0 0.000000 -0.438080 2.598271 4 6 0 0.000000 0.574985 0.724710 5 1 0 0.000000 1.580582 1.183480 6 6 0 0.000000 0.574985 -0.724710 7 1 0 0.000000 1.580582 -1.183480 8 6 0 0.000000 -0.509867 -1.502867 9 1 0 0.000000 -0.438080 -2.598271 10 1 0 0.000000 -1.533211 -1.105885 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7776030 5.8965549 4.5930701 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 11 symmetry adapted basis functions of A' symmetry. There are 11 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 70.0084601156 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\i\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. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=2 I1= 1 I= 12 J= 9 Cut=1.00D-07 Err=1.58D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.487971881712E-01 A.U. after 8 cycles NFock= 7 Conv=0.43D-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 0.000031093 0.000007028 -0.000000010 2 1 0.000005715 0.000013661 -0.000000008 3 1 -0.000017132 -0.000009784 0.000000007 4 6 0.000065464 0.000017506 -0.000000058 5 1 -0.000012562 -0.000028427 0.000000030 6 6 -0.000065456 0.000017536 0.000000012 7 1 0.000012549 -0.000028433 0.000000017 8 6 -0.000031090 0.000007042 0.000000023 9 1 0.000017127 -0.000009792 -0.000000011 10 1 -0.000005709 0.000013663 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065464 RMS 0.000021882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072579 RMS 0.000018009 Search for a saddle point. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00792 0.01792 0.01809 0.02885 0.02945 Eigenvalues --- 0.05465 0.05639 0.09690 0.10929 0.11202 Eigenvalues --- 0.11975 0.12859 0.13420 0.17014 0.19670 Eigenvalues --- 0.39450 0.39712 0.39984 0.41047 0.41720 Eigenvalues --- 0.42070 0.49408 0.75249 0.78647 Eigenvectors required to have negative eigenvalues: D6 D8 D5 D7 D1 1 0.55092 0.48685 0.48685 0.42278 0.11690 D12 D3 D11 D2 D10 1 0.11690 0.07512 0.07512 0.04971 0.04971 RFO step: Lambda0=0.000000000D+00 Lambda=-2.62993992D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009696 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.11D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07425 -0.00001 0.00000 -0.00003 -0.00003 2.07422 R2 2.07445 -0.00002 0.00000 -0.00005 -0.00005 2.07440 R3 2.52293 0.00000 0.00000 -0.00001 -0.00001 2.52292 R4 2.08872 -0.00003 0.00000 -0.00008 -0.00008 2.08864 R5 2.73901 0.00007 0.00000 0.00014 0.00014 2.73915 R6 2.08872 -0.00003 0.00000 -0.00008 -0.00008 2.08864 R7 2.52293 0.00000 0.00000 -0.00001 -0.00001 2.52292 R8 2.07445 -0.00002 0.00000 -0.00005 -0.00005 2.07440 R9 2.07425 -0.00001 0.00000 -0.00003 -0.00003 2.07422 A1 2.00629 -0.00001 0.00000 -0.00001 -0.00001 2.00628 A2 2.14930 -0.00001 0.00000 -0.00006 -0.00006 2.14924 A3 2.12759 0.00001 0.00000 0.00008 0.00008 2.12767 A4 2.09134 -0.00001 0.00000 -0.00001 -0.00001 2.09133 A5 2.19303 0.00003 0.00000 0.00007 0.00007 2.19311 A6 1.99881 -0.00001 0.00000 -0.00006 -0.00006 1.99875 A7 1.99881 -0.00001 0.00000 -0.00006 -0.00006 1.99875 A8 2.19303 0.00003 0.00000 0.00007 0.00007 2.19311 A9 2.09134 -0.00001 0.00000 -0.00001 -0.00001 2.09133 A10 2.12759 0.00001 0.00000 0.00008 0.00008 2.12767 A11 2.14930 -0.00001 0.00000 -0.00006 -0.00006 2.14924 A12 2.00629 -0.00001 0.00000 -0.00001 -0.00001 2.00628 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.314970D-08 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) 1.0978 -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) 1.4494 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0978 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9521 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1458 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9021 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8251 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6516 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5232 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5232 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6516 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8251 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.9021 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.1458 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9521 -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) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502764 -0.505861 -0.000591 2 1 0 1.105544 -1.529113 0.000101 3 1 0 2.598184 -0.434329 -0.001207 4 6 0 0.724859 0.579171 -0.000686 5 1 0 1.183862 1.584661 -0.001402 6 6 0 -0.724561 0.579508 0.000085 7 1 0 -1.183098 1.585212 -0.000143 8 6 0 -1.502970 -0.505162 0.001008 9 1 0 -2.598357 -0.433121 0.001557 10 1 0 -1.106226 -1.528599 0.001277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097647 0.000000 3 H 1.097753 1.851088 0.000000 4 C 1.335077 2.142378 2.129913 0.000000 5 H 2.114707 3.114760 2.465082 1.105304 0.000000 6 C 2.477701 2.792055 3.473975 1.449420 2.156946 7 H 3.403886 3.864829 4.286797 2.156946 2.366960 8 C 3.005735 2.802289 4.101766 2.477701 3.403886 9 H 4.101766 3.862652 5.196541 3.473975 4.286797 10 H 2.802289 2.211771 3.862652 2.792055 3.864829 6 7 8 9 10 6 C 0.000000 7 H 1.105304 0.000000 8 C 1.335077 2.114707 0.000000 9 H 2.129913 2.465082 1.097753 0.000000 10 H 2.142378 3.114760 1.097647 1.851088 0.000000 Stoichiometry C4H6 Framework group CS[X(C4H6)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.509867 1.502867 2 1 0 0.000000 -1.533211 1.105885 3 1 0 0.000000 -0.438080 2.598271 4 6 0 0.000000 0.574985 0.724710 5 1 0 0.000000 1.580582 1.183480 6 6 0 0.000000 0.574985 -0.724710 7 1 0 0.000000 1.580582 -1.183480 8 6 0 0.000000 -0.509867 -1.502867 9 1 0 0.000000 -0.438080 -2.598271 10 1 0 0.000000 -1.533211 -1.105885 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7776030 5.8965549 4.5930701 ********************************************************************** 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 -- -1.32736 -1.12527 -0.88833 -0.70104 -0.61967 Alpha occ. eigenvalues -- -0.55139 -0.51390 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34380 Alpha virt. eigenvalues -- 0.01707 0.08502 0.14490 0.14520 0.15733 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18931 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207994 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888006 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136332 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880327 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136332 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 0.880327 0.000000 0.000000 0.000000 8 C 0.000000 4.207994 0.000000 0.000000 9 H 0.000000 0.000000 0.887341 0.000000 10 H 0.000000 0.000000 0.000000 0.888006 Mulliken charges: 1 1 C -0.207994 2 H 0.111994 3 H 0.112659 4 C -0.136332 5 H 0.119673 6 C -0.136332 7 H 0.119673 8 C -0.207994 9 H 0.112659 10 H 0.111994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016659 4 C -0.016659 6 C -0.016659 8 C 0.016659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0415 Z= 0.0000 Tot= 0.0415 N-N= 7.000846011560D+01 E-N=-1.117236097866D+02 KE=-1.339901360922D+01 Symmetry A' KE=-7.670967408258D+00 Symmetry A" KE=-5.728046200962D+00 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RAM1|ZDO|C4H6|YQ711|04-Dec-2013|0|| # opt=(calcfc,ts) freq am1 geom=connectivity||Title Card Required||0,1 |C,1.5027637533,-0.5058611926,-0.0005906287|H,1.1055441672,-1.52911349 18,0.0001007769|H,2.598183503,-0.434328996,-0.0012067336|C,0.724858657 8,0.5791707471,-0.000685984|H,1.1838620189,1.584661428,-0.0014021667|C ,-0.7245613191,0.5795077514,0.0000850121|H,-1.1830975601,1.5852117693, -0.0001430998|C,-1.5029703497,-0.50516233,0.0010082243|H,-2.5983567528 ,-0.4331207495,0.0015574843|H,-1.1062261281,-1.5285992335,0.0012772933 ||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0487972|RMSD=4.346e-009|RMS F=2.188e-005|Dipole=-0.0000038,-0.0163198,0.0000077|PG=CS [X(C4H6)]||@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 15:42:24 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=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=2,116=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\i\cis butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5027637533,-0.5058611926,-0.0005906287 H,0,1.1055441672,-1.5291134918,0.0001007769 H,0,2.598183503,-0.434328996,-0.0012067336 C,0,0.7248586578,0.5791707471,-0.000685984 H,0,1.1838620189,1.584661428,-0.0014021667 C,0,-0.7245613191,0.5795077514,0.0000850121 H,0,-1.1830975601,1.5852117693,-0.0001430998 C,0,-1.5029703497,-0.50516233,0.0010082243 H,0,-2.5983567528,-0.4331207495,0.0015574843 H,0,-1.1062261281,-1.5285992335,0.0012772933 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0976 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0978 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3351 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.1053 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4494 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.1053 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3351 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0978 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9521 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.1458 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.9021 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 119.8251 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.6516 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.5232 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.5232 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.6516 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.8251 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 121.9021 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.1458 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 114.9521 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -180.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 180.0 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502764 -0.505861 -0.000591 2 1 0 1.105544 -1.529113 0.000101 3 1 0 2.598184 -0.434329 -0.001207 4 6 0 0.724859 0.579171 -0.000686 5 1 0 1.183862 1.584661 -0.001402 6 6 0 -0.724561 0.579508 0.000085 7 1 0 -1.183098 1.585212 -0.000143 8 6 0 -1.502970 -0.505162 0.001008 9 1 0 -2.598357 -0.433121 0.001557 10 1 0 -1.106226 -1.528599 0.001277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097647 0.000000 3 H 1.097753 1.851088 0.000000 4 C 1.335077 2.142378 2.129913 0.000000 5 H 2.114707 3.114760 2.465082 1.105304 0.000000 6 C 2.477701 2.792055 3.473975 1.449420 2.156946 7 H 3.403886 3.864829 4.286797 2.156946 2.366960 8 C 3.005735 2.802289 4.101766 2.477701 3.403886 9 H 4.101766 3.862652 5.196541 3.473975 4.286797 10 H 2.802289 2.211771 3.862652 2.792055 3.864829 6 7 8 9 10 6 C 0.000000 7 H 1.105304 0.000000 8 C 1.335077 2.114707 0.000000 9 H 2.129913 2.465082 1.097753 0.000000 10 H 2.142378 3.114760 1.097647 1.851088 0.000000 Stoichiometry C4H6 Framework group CS[X(C4H6)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.509867 1.502867 2 1 0 0.000000 -1.533211 1.105885 3 1 0 0.000000 -0.438080 2.598271 4 6 0 0.000000 0.574985 0.724710 5 1 0 0.000000 1.580582 1.183480 6 6 0 0.000000 0.574985 -0.724710 7 1 0 0.000000 1.580582 -1.183480 8 6 0 0.000000 -0.509867 -1.502867 9 1 0 0.000000 -0.438080 -2.598271 10 1 0 0.000000 -1.533211 -1.105885 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7776030 5.8965549 4.5930701 Standard basis: VSTO-6G (5D, 7F) There are 11 symmetry adapted cartesian basis functions of A' symmetry. There are 11 symmetry adapted cartesian basis functions of A" symmetry. There are 11 symmetry adapted basis functions of A' symmetry. There are 11 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 70.0084601156 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= 7.07D-01 NBF= 11 11 NBsUse= 22 1.00D-06 EigRej= -1.00D+00 NBFU= 11 11 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\DA\i\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. Initial guess orbital symmetries: Occupied (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887853. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.487971881712E-01 A.U. after 2 cycles NFock= 1 Conv=0.88D-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=871930. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. LinEq1: Iter= 0 NonCon= 18 RMS=4.01D-01 Max=3.65D+00 NDo= 18 AX will form 18 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 18 RMS=5.38D-02 Max=2.45D-01 NDo= 18 LinEq1: Iter= 2 NonCon= 18 RMS=5.12D-03 Max=2.24D-02 NDo= 18 LinEq1: Iter= 3 NonCon= 18 RMS=4.06D-04 Max=2.29D-03 NDo= 18 LinEq1: Iter= 4 NonCon= 18 RMS=4.02D-05 Max=1.90D-04 NDo= 18 LinEq1: Iter= 5 NonCon= 18 RMS=3.75D-06 Max=2.24D-05 NDo= 18 LinEq1: Iter= 6 NonCon= 17 RMS=4.97D-07 Max=2.00D-06 NDo= 18 LinEq1: Iter= 7 NonCon= 2 RMS=4.13D-08 Max=1.76D-07 NDo= 18 LinEq1: Iter= 8 NonCon= 0 RMS=4.40D-09 Max=1.86D-08 NDo= 18 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 -- -1.32736 -1.12527 -0.88833 -0.70104 -0.61967 Alpha occ. eigenvalues -- -0.55139 -0.51390 -0.44832 -0.44171 -0.43756 Alpha occ. eigenvalues -- -0.34380 Alpha virt. eigenvalues -- 0.01707 0.08502 0.14490 0.14520 0.15733 Alpha virt. eigenvalues -- 0.16931 0.18711 0.18931 0.20812 0.21075 Alpha virt. eigenvalues -- 0.21980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.207994 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888006 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.887341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.136332 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.880327 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136332 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 0.880327 0.000000 0.000000 0.000000 8 C 0.000000 4.207994 0.000000 0.000000 9 H 0.000000 0.000000 0.887341 0.000000 10 H 0.000000 0.000000 0.000000 0.888006 Mulliken charges: 1 1 C -0.207994 2 H 0.111994 3 H 0.112659 4 C -0.136332 5 H 0.119673 6 C -0.136332 7 H 0.119673 8 C -0.207994 9 H 0.112659 10 H 0.111994 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016659 4 C -0.016659 6 C -0.016659 8 C 0.016659 APT charges: 1 1 C -0.194290 2 H 0.082136 3 H 0.104422 4 C -0.085622 5 H 0.093354 6 C -0.085622 7 H 0.093354 8 C -0.194290 9 H 0.104422 10 H 0.082136 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007733 4 C 0.007732 6 C 0.007732 8 C -0.007733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0415 Z= 0.0000 Tot= 0.0415 N-N= 7.000846011560D+01 E-N=-1.117236097853D+02 KE=-1.339901360981D+01 Symmetry A' KE=-7.670967408547D+00 Symmetry A" KE=-5.728046201264D+00 Exact polarizability: 6.766 0.000 43.667 0.000 0.000 55.385 Approx polarizability: 4.951 0.000 33.704 0.000 0.000 34.895 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -37.7524 -3.6031 -0.1066 -0.0324 -0.0005 2.0538 Low frequencies --- 8.2291 312.7292 485.4890 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.3386519 0.2085962 0.2426344 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 -- -37.7509 312.7292 485.4890 Red. masses -- 1.4873 2.6025 1.1394 Frc consts -- 0.0012 0.1500 0.1582 IR Inten -- 0.0000 0.0338 7.9262 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.00 0.00 0.08 0.24 0.04 0.00 0.00 2 1 0.47 0.00 0.00 0.00 -0.02 0.48 -0.38 0.00 0.00 3 1 -0.12 0.00 0.00 0.00 0.36 0.22 0.55 0.00 0.00 4 6 -0.12 0.00 0.00 0.00 -0.10 0.00 -0.07 0.00 0.00 5 1 -0.49 0.00 0.00 0.00 -0.04 -0.12 0.22 0.00 0.00 6 6 0.12 0.00 0.00 0.00 -0.10 0.00 -0.07 0.00 0.00 7 1 0.49 0.00 0.00 0.00 -0.04 0.12 0.22 0.00 0.00 8 6 -0.08 0.00 0.00 0.00 0.08 -0.24 0.04 0.00 0.00 9 1 0.12 0.00 0.00 0.00 0.36 -0.22 0.55 0.00 0.00 10 1 -0.47 0.00 0.00 0.00 -0.02 -0.48 -0.38 0.00 0.00 4 5 6 A" A" A' Frequencies -- 587.8718 695.4985 942.7343 Red. masses -- 2.1431 1.3095 1.1496 Frc consts -- 0.4364 0.3732 0.6020 IR Inten -- 0.2946 0.0000 39.9935 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.07 -0.01 0.00 0.00 -0.02 0.00 0.00 2 1 0.00 0.20 -0.48 0.39 0.00 0.00 -0.27 0.00 0.00 3 1 0.00 -0.36 -0.06 -0.56 0.00 0.00 0.19 0.00 0.00 4 6 0.00 0.18 0.11 0.12 0.00 0.00 0.08 0.00 0.00 5 1 0.00 0.20 0.02 0.14 0.00 0.00 -0.62 0.00 0.00 6 6 0.00 -0.18 0.11 -0.12 0.00 0.00 0.08 0.00 0.00 7 1 0.00 -0.20 0.02 -0.14 0.00 0.00 -0.62 0.00 0.00 8 6 0.00 -0.05 -0.07 0.01 0.00 0.00 -0.02 0.00 0.00 9 1 0.00 0.36 -0.06 0.56 0.00 0.00 0.19 0.00 0.00 10 1 0.00 -0.20 -0.48 -0.39 0.00 0.00 -0.27 0.00 0.00 7 8 9 A' A" A" Frequencies -- 958.9843 997.6152 1051.1762 Red. masses -- 1.3900 1.4268 1.3835 Frc consts -- 0.7532 0.8367 0.9007 IR Inten -- 0.0229 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.12 -0.01 0.00 0.00 0.12 0.00 0.00 2 1 0.00 0.18 -0.36 -0.23 0.00 0.00 -0.50 0.00 0.00 3 1 0.00 -0.54 0.13 0.02 0.00 0.00 -0.48 0.00 0.00 4 6 0.00 0.00 0.06 0.14 0.00 0.00 -0.05 0.00 0.00 5 1 0.00 0.06 -0.07 -0.65 0.00 0.00 0.02 0.00 0.00 6 6 0.00 0.00 -0.06 -0.14 0.00 0.00 0.05 0.00 0.00 7 1 0.00 0.06 0.07 0.65 0.00 0.00 -0.02 0.00 0.00 8 6 0.00 0.02 -0.12 0.01 0.00 0.00 -0.12 0.00 0.00 9 1 0.00 -0.54 -0.13 -0.02 0.00 0.00 0.48 0.00 0.00 10 1 0.00 0.18 0.36 0.23 0.00 0.00 0.50 0.00 0.00 10 11 12 A' A" A' Frequencies -- 1055.0397 1085.6848 1187.9666 Red. masses -- 1.3389 1.6554 1.4573 Frc consts -- 0.8781 1.1496 1.2117 IR Inten -- 91.9349 2.8785 0.0542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.00 0.00 -0.03 -0.12 0.00 -0.05 0.04 2 1 0.50 0.00 0.00 0.00 -0.19 0.35 0.00 -0.11 0.21 3 1 0.48 0.00 0.00 0.00 0.48 -0.13 0.00 -0.04 0.05 4 6 0.03 0.00 0.00 0.00 0.09 0.08 0.00 0.08 0.10 5 1 0.02 0.00 0.00 0.00 0.00 0.25 0.00 -0.17 0.62 6 6 0.03 0.00 0.00 0.00 -0.09 0.08 0.00 0.08 -0.10 7 1 0.02 0.00 0.00 0.00 0.00 0.25 0.00 -0.17 -0.62 8 6 -0.12 0.00 0.00 0.00 0.03 -0.12 0.00 -0.05 -0.04 9 1 0.48 0.00 0.00 0.00 -0.48 -0.13 0.00 -0.04 -0.05 10 1 0.50 0.00 0.00 0.00 0.19 0.35 0.00 -0.11 -0.21 13 14 15 A" A' A" Frequencies -- 1289.3989 1357.6641 1401.8762 Red. masses -- 1.1415 1.4161 1.0915 Frc consts -- 1.1181 1.5379 1.2639 IR Inten -- 0.0495 0.0004 0.9386 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.07 0.01 0.00 -0.03 0.02 2 1 0.00 0.13 -0.17 0.00 0.21 -0.37 0.00 0.16 -0.45 3 1 0.00 0.04 0.00 0.00 0.14 -0.02 0.00 0.50 -0.02 4 6 0.00 -0.02 -0.04 0.00 -0.07 -0.09 0.00 -0.04 0.03 5 1 0.00 -0.30 0.60 0.00 -0.31 0.44 0.00 0.03 -0.12 6 6 0.00 0.02 -0.04 0.00 -0.07 0.09 0.00 0.04 0.03 7 1 0.00 0.30 0.60 0.00 -0.31 -0.44 0.00 -0.03 -0.12 8 6 0.00 -0.07 0.00 0.00 0.07 -0.01 0.00 0.03 0.02 9 1 0.00 -0.04 0.00 0.00 0.14 0.02 0.00 -0.50 -0.02 10 1 0.00 -0.13 -0.17 0.00 0.21 0.37 0.00 -0.16 -0.45 16 17 18 A' A" A' Frequencies -- 1451.4979 1836.4067 1866.9941 Red. masses -- 1.3885 7.6690 9.5410 Frc consts -- 1.7236 15.2379 19.5943 IR Inten -- 4.1929 0.9016 0.4527 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.04 0.00 0.30 -0.22 0.00 -0.29 0.22 2 1 0.00 -0.12 0.42 0.00 0.16 0.16 0.00 -0.16 -0.16 3 1 0.00 -0.52 0.01 0.00 -0.10 -0.20 0.00 0.01 0.20 4 6 0.00 -0.02 -0.10 0.00 -0.33 0.24 0.00 0.29 -0.42 5 1 0.00 -0.09 0.09 0.00 -0.06 -0.30 0.00 0.15 0.01 6 6 0.00 -0.02 0.10 0.00 0.33 0.24 0.00 0.29 0.42 7 1 0.00 -0.09 -0.09 0.00 0.06 -0.30 0.00 0.15 -0.01 8 6 0.00 0.08 0.04 0.00 -0.30 -0.22 0.00 -0.29 -0.22 9 1 0.00 -0.52 -0.01 0.00 0.10 -0.20 0.00 0.01 -0.20 10 1 0.00 -0.12 -0.42 0.00 -0.16 0.16 0.00 -0.16 0.16 19 20 21 A" A' A" Frequencies -- 3141.0224 3149.1440 3178.1384 Red. masses -- 1.0754 1.0806 1.1034 Frc consts -- 6.2513 6.3138 6.5664 IR Inten -- 0.1799 15.7109 9.4851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.02 0.02 0.00 0.04 0.05 2 1 0.00 -0.17 -0.06 0.00 -0.22 -0.08 0.00 -0.44 -0.15 3 1 0.00 0.00 -0.13 0.00 0.00 -0.20 0.00 -0.01 -0.48 4 6 0.00 -0.05 -0.02 0.00 -0.05 -0.02 0.00 0.02 0.01 5 1 0.00 0.61 0.27 0.00 0.57 0.26 0.00 -0.21 -0.09 6 6 0.00 0.05 -0.02 0.00 -0.05 0.02 0.00 -0.02 0.01 7 1 0.00 -0.61 0.27 0.00 0.57 -0.26 0.00 0.21 -0.09 8 6 0.00 -0.01 0.01 0.00 0.02 -0.02 0.00 -0.04 0.05 9 1 0.00 0.00 -0.13 0.00 0.00 0.20 0.00 0.01 -0.48 10 1 0.00 0.17 -0.06 0.00 -0.22 0.08 0.00 0.44 -0.15 22 23 24 A' A" A' Frequencies -- 3180.0544 3214.1164 3215.6881 Red. masses -- 1.1040 1.0541 1.0532 Frc consts -- 6.5780 6.4159 6.4168 IR Inten -- 19.2568 41.2132 17.9307 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.05 0.00 -0.04 0.03 0.00 0.04 -0.03 2 1 0.00 0.43 0.15 0.00 0.46 0.19 0.00 -0.45 -0.19 3 1 0.00 0.01 0.44 0.00 -0.04 -0.50 0.00 0.04 0.51 4 6 0.00 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.29 0.13 0.00 0.03 0.01 0.00 -0.02 -0.01 6 6 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.29 -0.13 0.00 -0.03 0.01 0.00 -0.02 0.01 8 6 0.00 -0.04 0.05 0.00 0.04 0.03 0.00 0.04 0.03 9 1 0.00 0.01 -0.44 0.00 0.04 -0.50 0.00 0.04 -0.51 10 1 0.00 0.43 -0.15 0.00 -0.46 0.19 0.00 -0.45 0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 -- 86.85993 306.06706 392.92699 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99717 0.28299 0.22043 Rotational constants (GHZ): 20.77760 5.89655 4.59307 1 imaginary frequencies ignored. Zero-point vibrational energy 225153.9 (Joules/Mol) 53.81307 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 449.95 698.51 845.82 1000.67 1356.38 (Kelvin) 1379.76 1435.34 1512.41 1517.96 1562.06 1709.22 1855.16 1953.37 2016.98 2088.38 2642.18 2686.18 4519.22 4530.91 4572.63 4575.38 4624.39 4626.65 Zero-point correction= 0.085757 (Hartree/Particle) Thermal correction to Energy= 0.089776 Thermal correction to Enthalpy= 0.090720 Thermal correction to Gibbs Free Energy= 0.059722 Sum of electronic and zero-point Energies= 0.134554 Sum of electronic and thermal Energies= 0.138573 Sum of electronic and thermal Enthalpies= 0.139518 Sum of electronic and thermal Free Energies= 0.108519 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.335 13.699 65.241 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.861 Vibrational 54.558 7.738 3.496 Vibration 1 0.701 1.649 1.348 Vibration 2 0.842 1.282 0.695 Vibration 3 0.945 1.058 0.471 Q Log10(Q) Ln(Q) Total Bot 0.338679D-27 -27.470211 -63.252499 Total V=0 0.944054D+12 11.974997 27.573449 Vib (Bot) 0.592729D-39 -39.227144 -90.323836 Vib (Bot) 1 0.603693D+00 -0.219184 -0.504689 Vib (Bot) 2 0.342866D+00 -0.464876 -1.070417 Vib (Bot) 3 0.257164D+00 -0.589791 -1.358043 Vib (V=0) 0.165221D+01 0.218064 0.502112 Vib (V=0) 1 0.128387D+01 0.108520 0.249876 Vib (V=0) 2 0.110626D+01 0.043859 0.100989 Vib (V=0) 3 0.106226D+01 0.026230 0.060396 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.365865D+05 4.563320 10.507433 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031093 0.000007028 -0.000000011 2 1 0.000005715 0.000013661 -0.000000007 3 1 -0.000017132 -0.000009784 0.000000006 4 6 0.000065464 0.000017506 -0.000000057 5 1 -0.000012562 -0.000028427 0.000000030 6 6 -0.000065455 0.000017536 0.000000013 7 1 0.000012549 -0.000028433 0.000000016 8 6 -0.000031090 0.000007042 0.000000022 9 1 0.000017127 -0.000009792 -0.000000012 10 1 -0.000005709 0.000013663 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065464 RMS 0.000021882 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072578 RMS 0.000018009 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00022 0.01985 0.02155 0.02731 0.02791 Eigenvalues --- 0.04942 0.04974 0.09810 0.10007 0.11305 Eigenvalues --- 0.11709 0.12309 0.12546 0.15953 0.20781 Eigenvalues --- 0.35390 0.35410 0.35896 0.36024 0.37607 Eigenvalues --- 0.37623 0.52741 0.81883 0.84186 Eigenvectors required to have negative eigenvalues: D6 D8 D5 D7 D1 1 -0.51763 -0.49949 -0.49949 -0.48134 -0.02221 D12 D11 D3 D4 D9 1 -0.02221 -0.01183 -0.01183 0.00720 0.00720 Angle between quadratic step and forces= 30.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.33D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07425 -0.00001 0.00000 -0.00003 -0.00003 2.07423 R2 2.07445 -0.00002 0.00000 -0.00005 -0.00005 2.07440 R3 2.52293 0.00000 0.00000 -0.00001 -0.00001 2.52292 R4 2.08872 -0.00003 0.00000 -0.00009 -0.00009 2.08863 R5 2.73901 0.00007 0.00000 0.00013 0.00013 2.73914 R6 2.08872 -0.00003 0.00000 -0.00009 -0.00009 2.08863 R7 2.52293 0.00000 0.00000 -0.00001 -0.00001 2.52292 R8 2.07445 -0.00002 0.00000 -0.00005 -0.00005 2.07440 R9 2.07425 -0.00001 0.00000 -0.00003 -0.00003 2.07423 A1 2.00629 -0.00001 0.00000 -0.00005 -0.00005 2.00625 A2 2.14930 -0.00001 0.00000 -0.00006 -0.00006 2.14924 A3 2.12759 0.00001 0.00000 0.00010 0.00010 2.12770 A4 2.09134 -0.00001 0.00000 -0.00001 -0.00001 2.09133 A5 2.19303 0.00003 0.00000 0.00008 0.00008 2.19312 A6 1.99881 -0.00001 0.00000 -0.00007 -0.00007 1.99874 A7 1.99881 -0.00001 0.00000 -0.00007 -0.00007 1.99874 A8 2.19303 0.00003 0.00000 0.00008 0.00008 2.19312 A9 2.09134 -0.00001 0.00000 -0.00001 -0.00001 2.09133 A10 2.12759 0.00001 0.00000 0.00010 0.00010 2.12770 A11 2.14930 -0.00001 0.00000 -0.00006 -0.00006 2.14924 A12 2.00629 -0.00001 0.00000 -0.00005 -0.00005 2.00625 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000291 0.001800 YES RMS Displacement 0.000112 0.001200 YES Predicted change in Energy=-1.383773D-08 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) 1.0978 -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) 1.4494 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.1053 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3351 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0978 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9521 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.1458 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9021 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.8251 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.6516 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5232 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.5232 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.6516 -DE/DX = 0.0 ! ! A9 A(7,6,8) 119.8251 -DE/DX = 0.0 ! ! A10 A(6,8,9) 121.9021 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.1458 -DE/DX = 0.0 ! ! A12 A(9,8,10) 114.9521 -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) 180.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 0.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RAM1|ZDO|C4H6|YQ711|04-Dec-2013|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,1.5027637533,-0.5058611926,-0.0005906263|H,1.1055 441672,-1.5291134918,0.0001007769|H,2.598183503,-0.434328996,-0.001206 7336|C,0.7248586578,0.5791707471,-0.0006859816|H,1.1838620189,1.584661 428,-0.0014021667|C,-0.7245613191,0.5795077514,0.0000850146|H,-1.18309 75601,1.5852117693,-0.0001430998|C,-1.5029703497,-0.50516233,0.0010082 267|H,-2.5983567528,-0.4331207495,0.0015574843|H,-1.1062261281,-1.5285 992335,0.0012772933||Version=EM64W-G09RevD.01|State=1-A'|HF=0.0487972| RMSD=8.762e-010|RMSF=2.188e-005|ZeroPoint=0.0857566|Thermal=0.0897762| Dipole=-0.0000038,-0.0163198,0.0000077|DipoleDeriv=-0.174134,0.0104354 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THEM. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 15:42:28 2013.