Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8560. 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 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene _opt.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=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; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.74303 -0.35604 0. C 0.58288 -0.35604 0. H -1.33662 0.568 0. H -1.33665 -1.28005 -0.00002 H 1.17647 -1.28008 -0.00002 C -0.92879 2.24458 0. C 0.39712 2.24458 0. H -1.52238 3.16862 0. H -1.52241 1.32057 -0.00002 H 0.99071 1.32054 -0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(2,7) 2.6072 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3259 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0983 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.7159 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.718 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 114.5661 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 122.7159 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 85.9144 calculate D2E/DX2 analytically ! ! A6 A(5,2,7) 151.3697 calculate D2E/DX2 analytically ! ! A7 A(7,6,8) 122.7159 calculate D2E/DX2 analytically ! ! A8 A(7,6,9) 122.718 calculate D2E/DX2 analytically ! ! A9 A(8,6,9) 114.5661 calculate D2E/DX2 analytically ! ! A10 A(2,7,6) 94.0856 calculate D2E/DX2 analytically ! ! A11 A(2,7,10) 28.6303 calculate D2E/DX2 analytically ! ! A12 A(6,7,10) 122.7159 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -179.9988 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -0.0002 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,7) 179.9986 calculate D2E/DX2 analytically ! ! D5 D(1,2,7,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(1,2,7,10) -179.9979 calculate D2E/DX2 analytically ! ! D7 D(5,2,7,6) 179.9979 calculate D2E/DX2 analytically ! ! D8 D(5,2,7,10) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,6,7,2) 180.0 calculate D2E/DX2 analytically ! ! D10 D(8,6,7,10) -179.9988 calculate D2E/DX2 analytically ! ! D11 D(9,6,7,2) -0.0014 calculate D2E/DX2 analytically ! ! D12 D(9,6,7,10) -0.0002 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743034 -0.356037 0.000000 2 6 0 0.582882 -0.356037 0.000000 3 1 0 -1.336619 0.568001 0.000000 4 1 0 -1.336650 -1.280051 -0.000022 5 1 0 1.176467 -1.280075 -0.000019 6 6 0 -0.928793 2.244582 -0.000001 7 6 0 0.397123 2.244582 -0.000001 8 1 0 -1.522378 3.168620 -0.000001 9 1 0 -1.522409 1.320568 -0.000023 10 1 0 0.990708 1.320544 -0.000020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130336 1.098267 3.119453 2.513117 0.000000 6 C 2.607245 3.008052 1.725470 3.548153 4.105524 7 C 2.839574 2.607245 2.411802 3.927978 3.609790 8 H 3.609790 4.105524 2.607245 4.452546 5.203331 9 H 1.848900 2.691329 0.775161 2.607245 3.747969 10 H 2.411802 1.725470 2.445971 3.489942 2.607245 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098267 2.130336 0.000000 9 H 1.098263 2.130353 1.848052 0.000000 10 H 2.130336 1.098267 3.119453 2.513117 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142138 0.682945 -0.000003 2 6 0 1.359673 -0.625004 -0.000003 3 1 0 0.133235 1.116885 -0.000003 4 1 0 1.956240 1.420115 0.000019 5 1 0 2.368576 -1.058945 0.000016 6 6 0 -1.453718 0.439518 -0.000002 7 6 0 -1.236183 -0.868431 -0.000002 8 1 0 -2.462621 0.873459 -0.000002 9 1 0 -0.639616 1.176688 0.000020 10 1 0 -0.227280 -1.302371 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9650301 5.1736022 3.9645772 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.6305751386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.353762900346 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 1.0275 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 30 RMS=2.54D-02 Max=1.07D-01 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=4.52D-03 Max=3.45D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=1.56D-03 Max=1.31D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=2.68D-04 Max=1.18D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=4.44D-05 Max=2.76D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=1.01D-05 Max=4.89D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=2.23D-06 Max=1.22D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 20 RMS=3.15D-07 Max=1.31D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 17 RMS=4.89D-08 Max=2.11D-07 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=7.77D-09 Max=3.50D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.06288 -0.91531 -0.79380 -0.68464 -0.62742 Alpha occ. eigenvalues -- -0.54370 -0.50654 -0.41571 -0.40148 -0.38789 Alpha occ. eigenvalues -- -0.31681 Alpha virt. eigenvalues -- -0.04650 0.04117 0.04631 0.14210 0.19794 Alpha virt. eigenvalues -- 0.20946 0.21479 0.21950 0.22820 0.23353 Alpha virt. eigenvalues -- 0.27504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.462791 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.205429 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.794713 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.825411 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.830021 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.613820 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 3.916893 0.000000 0.000000 0.000000 8 H 0.000000 0.790264 0.000000 0.000000 9 H 0.000000 0.000000 0.747404 0.000000 10 H 0.000000 0.000000 0.000000 0.813254 Mulliken charges: 1 1 C -0.462791 2 C -0.205429 3 H 0.205287 4 H 0.174589 5 H 0.169979 6 C -0.613820 7 C 0.083107 8 H 0.209736 9 H 0.252596 10 H 0.186746 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082915 2 C -0.035450 6 C -0.151488 7 C 0.269853 APT charges: 1 1 C -0.462791 2 C -0.205429 3 H 0.205287 4 H 0.174589 5 H 0.169979 6 C -0.613820 7 C 0.083107 8 H 0.209736 9 H 0.252596 10 H 0.186746 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082915 2 C -0.035450 6 C -0.151488 7 C 0.269853 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6791 Y= 1.3095 Z= 0.0001 Tot= 1.4751 N-N= 6.963057513864D+01 E-N=-1.123945296740D+02 KE=-1.284671847218D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 87.118 1.614 49.017 0.000 0.000 5.057 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.062929001 -0.082416430 -0.000001363 2 6 -0.053392598 0.004462905 -0.000001720 3 1 0.007277705 -0.171015939 0.000005518 4 1 -0.000717388 0.011714801 0.000001051 5 1 0.010516385 0.031461844 0.000001029 6 6 0.083287094 0.110649689 -0.000000422 7 6 -0.075059810 -0.013520433 0.000000046 8 1 0.000175968 -0.011634846 0.000000515 9 1 -0.070733567 0.151825135 -0.000005277 10 1 0.035717210 -0.031526727 0.000000623 ------------------------------------------------------------------- Cartesian Forces: Max 0.171015939 RMS 0.057624317 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.597391028 RMS 0.183920089 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -1.49643 -1.34099 -0.15223 -0.09559 -0.08876 Eigenvalues --- -0.05517 -0.04876 0.02043 0.04812 0.05077 Eigenvalues --- 0.06175 0.07666 0.07794 0.09747 0.09775 Eigenvalues --- 0.20764 0.22334 0.24368 0.25743 0.26859 Eigenvalues --- 0.27739 0.67099 0.73125 11.15266 RFO step: Lambda=-1.49643384D+00 EMin=-1.49643383D+00 I= 1 Eig= -1.50D+00 Dot1= 2.11D-06 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -1.34D+00 Dot1= 2.03D-02 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -1.52D-01 Dot1= -4.42D-07 I= 3 Stepn= -1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 2.03D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 5.70D-02. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.21804757 RMS(Int)= 0.03432108 Iteration 2 RMS(Cart)= 0.06547863 RMS(Int)= 0.00336274 Iteration 3 RMS(Cart)= 0.00302099 RMS(Int)= 0.00260181 Iteration 4 RMS(Cart)= 0.00000746 RMS(Int)= 0.00260181 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00260181 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 -0.06949 0.00000 0.05605 0.05605 2.56167 R2 2.07542 -0.14782 0.00000 0.03382 0.03382 2.10924 R3 2.07542 -0.00947 0.00000 0.00020 0.00020 2.07562 R4 2.07542 -0.02079 0.00000 0.00039 0.00039 2.07581 R5 4.92698 0.20717 0.00000 -0.00753 -0.00753 4.91944 R6 2.50562 -0.01273 0.00000 -0.05478 -0.05478 2.45084 R7 2.07542 -0.00988 0.00000 -0.00013 -0.00013 2.07529 R8 2.07542 -0.08950 0.00000 -0.05633 -0.05633 2.01908 R9 2.07542 0.04583 0.00000 0.00017 0.00017 2.07560 A1 2.14180 0.11462 0.00000 0.11064 0.10610 2.24790 A2 2.14183 -0.05011 0.00000 -0.05417 -0.05872 2.08311 A3 1.99956 -0.06451 0.00000 -0.05647 -0.06108 1.93847 A4 2.14180 -0.23891 0.00000 -0.06056 -0.06196 2.07984 A5 1.49949 0.53147 0.00000 0.11722 0.11593 1.61542 A6 2.64190 -0.29256 0.00000 -0.05666 -0.05764 2.58426 A7 2.14180 -0.08945 0.00000 0.04375 0.04215 2.18395 A8 2.14183 0.19163 0.00000 -0.08625 -0.08785 2.05398 A9 1.99956 -0.10219 0.00000 0.04249 0.04088 2.04043 A10 1.64210 0.59739 0.00000 -0.07276 -0.06641 1.57570 A11 0.49969 -0.28519 0.00000 0.03566 0.04090 0.54060 A12 2.14180 0.31220 0.00000 -0.03710 -0.04384 2.09796 D1 -3.14157 -0.00001 0.00000 -0.24442 -0.24553 2.89608 D2 0.00000 -0.00001 0.00000 -0.18074 -0.17899 -0.17899 D3 0.00000 0.00000 0.00000 -0.04965 -0.05141 -0.05141 D4 3.14157 0.00000 0.00000 0.01402 0.01513 -3.12649 D5 0.00000 -0.00002 0.00000 -0.32109 -0.31863 -0.31863 D6 -3.14156 0.00000 0.00000 -0.06990 -0.07054 3.07109 D7 3.14156 -0.00001 0.00000 -0.20927 -0.20863 2.93292 D8 0.00000 0.00001 0.00000 0.04191 0.03946 0.03946 D9 3.14159 0.00000 0.00000 -0.06806 -0.06998 3.07162 D10 -3.14157 0.00000 0.00000 0.07500 0.07678 -3.06480 D11 -0.00002 -0.00001 0.00000 -0.17713 -0.17891 -0.17894 D12 0.00000 -0.00001 0.00000 -0.03408 -0.03216 -0.03216 Item Value Threshold Converged? Maximum Force 0.597391 0.000450 NO RMS Force 0.183920 0.000300 NO Maximum Displacement 0.809230 0.001800 NO RMS Displacement 0.267484 0.001200 NO Predicted change in Energy=-2.696691D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832236 -0.407729 0.082879 2 6 0 0.509345 -0.288330 -0.070391 3 1 0 -1.571186 0.365473 0.402150 4 1 0 -1.289975 -1.405924 0.060619 5 1 0 1.120228 -1.196322 -0.165314 6 6 0 -0.846369 2.291222 -0.075047 7 6 0 0.424955 2.301370 0.181179 8 1 0 -1.502884 3.171255 -0.051194 9 1 0 -1.274297 1.378142 -0.428249 10 1 0 1.019718 1.385539 0.063280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355577 0.000000 3 H 1.116164 2.231449 0.000000 4 H 1.098369 2.122200 1.825807 0.000000 5 H 2.120282 1.098471 3.163057 2.429827 0.000000 6 C 2.703604 2.914116 2.112247 3.726135 4.004824 7 C 2.988211 2.603258 2.789463 4.086508 3.582919 8 H 3.643743 4.002269 2.842991 4.583492 5.096024 9 H 1.909451 2.467097 1.342834 2.826705 3.525727 10 H 2.577970 1.755046 2.805023 3.623114 2.593909 6 7 8 9 10 6 C 0.000000 7 C 1.296927 0.000000 8 H 1.098197 2.127735 0.000000 9 H 1.068452 2.027612 1.846531 0.000000 10 H 2.078864 1.098358 3.092799 2.346095 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268229 0.653728 -0.079644 2 6 0 1.241478 -0.691181 0.087959 3 1 0 0.444172 1.335082 -0.399814 4 1 0 2.233139 1.178395 -0.070243 5 1 0 2.189594 -1.237973 0.181404 6 6 0 -1.424157 0.486230 0.100572 7 6 0 -1.349809 -0.785467 -0.142894 8 1 0 -2.346940 1.081190 0.077504 9 1 0 -0.539615 0.978851 0.441892 10 1 0 -0.394793 -1.315405 -0.026700 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5496732 5.0037291 3.8974162 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 68.9810639002 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999203 -0.006102 0.001183 0.039434 Ang= -4.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.288735320422 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 1.0226 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.054134157 -0.020881098 0.010201913 2 6 -0.066458289 0.004831192 0.010839358 3 1 0.005946788 -0.015309690 -0.005195079 4 1 -0.000673429 0.008595287 -0.002555749 5 1 0.008769857 0.028989638 -0.001877165 6 6 0.017073331 0.071866617 0.006244686 7 6 -0.030909850 -0.023382444 -0.010649519 8 1 0.001082590 -0.010579776 0.000662275 9 1 -0.024786946 -0.004877671 -0.012315315 10 1 0.035821790 -0.039252055 0.004644593 ------------------------------------------------------------------- Cartesian Forces: Max 0.071866617 RMS 0.025939895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105999722 RMS 0.032456444 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- -1.26831 -0.15863 -0.09528 -0.08757 -0.05261 Eigenvalues --- -0.04849 0.00546 0.02033 0.04804 0.05088 Eigenvalues --- 0.06378 0.07672 0.07801 0.09754 0.10442 Eigenvalues --- 0.20511 0.22823 0.24375 0.25788 0.26960 Eigenvalues --- 0.27792 0.68862 0.73447 71.54000 RFO step: Lambda=-1.26967223D+00 EMin=-1.26831388D+00 I= 1 Eig= -1.27D+00 Dot1= -2.48D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -1.59D-01 Dot1= 2.49D-03 I= 2 Stepn= 3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -9.53D-02 Dot1= -1.17D-03 I= 3 Stepn= -1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 2.85D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.76D-03. Quartic linear search produced a step of 0.01293. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.23217270 RMS(Int)= 0.03393028 Iteration 2 RMS(Cart)= 0.06507489 RMS(Int)= 0.00365044 Iteration 3 RMS(Cart)= 0.00301807 RMS(Int)= 0.00271141 Iteration 4 RMS(Cart)= 0.00001230 RMS(Int)= 0.00271140 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00271140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56167 -0.05609 0.00072 -0.08561 -0.08489 2.47678 R2 2.10924 -0.01603 0.00044 -0.05508 -0.05464 2.05460 R3 2.07562 -0.00748 0.00000 -0.00111 -0.00110 2.07451 R4 2.07581 -0.01892 0.00000 -0.00122 -0.00122 2.07459 R5 4.91944 -0.00724 -0.00010 0.02020 0.02011 4.93955 R6 2.45084 0.00713 -0.00071 0.08106 0.08035 2.53119 R7 2.07529 -0.00911 0.00000 0.00076 0.00076 2.07605 R8 2.01908 0.01817 -0.00073 0.09945 0.09872 2.11780 R9 2.07560 0.05163 0.00000 0.00174 0.00174 2.07733 A1 2.24790 0.00654 0.00137 -0.17805 -0.17687 2.07102 A2 2.08311 0.00103 -0.00076 0.09137 0.09042 2.17353 A3 1.93847 -0.00689 -0.00079 0.09435 0.09337 2.03184 A4 2.07984 -0.01356 -0.00080 0.08836 0.08674 2.16659 A5 1.61542 0.07330 0.00150 -0.17535 -0.17513 1.44029 A6 2.58426 -0.06025 -0.00075 0.07837 0.07504 2.65930 A7 2.18395 -0.00692 0.00055 -0.08465 -0.08467 2.09928 A8 2.05398 0.02437 -0.00114 0.16145 0.15975 2.21373 A9 2.04043 -0.01751 0.00053 -0.08326 -0.08330 1.95713 A10 1.57570 0.10600 -0.00086 0.15680 0.16079 1.73649 A11 0.54060 -0.04133 0.00053 -0.05940 -0.05007 0.49053 A12 2.09796 0.06302 -0.00057 0.06132 0.05738 2.15534 D1 2.89608 -0.00331 -0.00317 0.06252 0.06192 2.95800 D2 -0.17899 0.00441 -0.00231 0.13789 0.13303 -0.04596 D3 -0.05141 -0.00730 -0.00066 -0.00436 -0.00248 -0.05389 D4 -3.12649 0.00041 0.00020 0.07100 0.06863 -3.05785 D5 -0.31863 -0.01668 -0.00412 -0.27725 -0.28426 -0.60289 D6 3.07109 -0.00150 -0.00091 -0.02535 -0.02601 3.04508 D7 2.93292 -0.01373 -0.00270 -0.14391 -0.14687 2.78606 D8 0.03946 0.00145 0.00051 0.10799 0.11139 0.15084 D9 3.07162 -0.00472 -0.00090 -0.06358 -0.06014 3.01148 D10 -3.06480 -0.00062 0.00099 0.07405 0.07061 -2.99418 D11 -0.17894 -0.00629 -0.00231 -0.14027 -0.13815 -0.31709 D12 -0.03216 -0.00218 -0.00042 -0.00264 -0.00740 -0.03957 Item Value Threshold Converged? Maximum Force 0.106000 0.000450 NO RMS Force 0.032456 0.000300 NO Maximum Displacement 0.766230 0.001800 NO RMS Displacement 0.270932 0.001200 NO Predicted change in Energy=-2.045077D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704302 -0.438212 0.156277 2 6 0 0.578836 -0.407897 -0.109162 3 1 0 -1.197915 0.484791 0.450417 4 1 0 -1.305712 -1.354572 0.217289 5 1 0 1.199813 -1.301983 -0.251368 6 6 0 -0.968831 2.309773 -0.131188 7 6 0 0.267521 2.145164 0.357129 8 1 0 -1.495708 3.264110 0.005041 9 1 0 -1.510472 1.624917 -0.833720 10 1 0 0.894069 1.268605 0.139200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.310656 0.000000 3 H 1.087248 2.065639 0.000000 4 H 1.097785 2.134077 1.857209 0.000000 5 H 2.130241 1.097828 3.071508 2.549521 0.000000 6 C 2.775614 3.127537 1.929068 3.696261 4.214528 7 C 2.767420 2.613898 2.216538 3.839631 3.622466 8 H 3.788982 4.219053 2.830487 4.627458 5.308558 9 H 2.426213 3.003752 1.745448 3.166054 4.031318 10 H 2.338441 1.723866 2.255575 3.424353 2.618005 6 7 8 9 10 6 C 0.000000 7 C 1.339446 0.000000 8 H 1.098598 2.117778 0.000000 9 H 1.120694 2.202280 1.841383 0.000000 10 H 2.151171 1.099277 3.116259 2.618272 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174493 0.676500 -0.165266 2 6 0 1.415103 -0.563135 0.185776 3 1 0 0.166848 0.945183 -0.472784 4 1 0 1.944238 1.449995 -0.284975 5 1 0 2.420227 -0.972660 0.350820 6 6 0 -1.566192 0.381694 0.159954 7 6 0 -1.149306 -0.824073 -0.248026 8 1 0 -2.610492 0.687275 0.008381 9 1 0 -1.005714 1.101710 0.810642 10 1 0 -0.159699 -1.237422 -0.006712 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3317557 4.7479272 3.8917473 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 68.7461895926 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998267 0.015837 0.003488 -0.056571 Ang= 6.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.288791765161 A.U. after 16 cycles NFock= 15 Conv=0.39D-08 -V/T= 1.0227 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004629225 -0.018047886 0.008055001 2 6 -0.015728521 0.006240443 0.009158194 3 1 -0.020138653 -0.016778513 0.002129411 4 1 0.002066070 0.008000905 -0.002910682 5 1 0.008548147 0.029948131 -0.003108864 6 6 0.046845813 0.030729158 0.009345780 7 6 -0.069613234 0.003538964 -0.038998081 8 1 -0.000927798 -0.009989372 0.000786003 9 1 0.007186478 0.009408717 0.012703237 10 1 0.037132471 -0.043050549 0.002840001 ------------------------------------------------------------------- Cartesian Forces: Max 0.069613234 RMS 0.022933830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089503368 RMS 0.028245863 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 ITU= 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.49775. Iteration 1 RMS(Cart)= 0.13351251 RMS(Int)= 0.01022183 Iteration 2 RMS(Cart)= 0.01163816 RMS(Int)= 0.00066631 Iteration 3 RMS(Cart)= 0.00006993 RMS(Int)= 0.00066383 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00066383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47678 0.01525 0.04225 0.00000 0.04225 2.51903 R2 2.05460 -0.00452 0.02720 0.00000 0.02720 2.08180 R3 2.07451 -0.00797 0.00055 0.00000 0.00055 2.07506 R4 2.07459 -0.01915 0.00060 0.00000 0.00060 2.07520 R5 4.93955 -0.01398 -0.01001 0.00000 -0.01001 4.92954 R6 2.53119 -0.05364 -0.03999 0.00000 -0.03999 2.49119 R7 2.07605 -0.00814 -0.00038 0.00000 -0.00038 2.07567 R8 2.11780 -0.01719 -0.04914 0.00000 -0.04914 2.06867 R9 2.07733 0.05493 -0.00087 0.00000 -0.00087 2.07647 A1 2.07102 0.03420 0.08804 0.00000 0.08809 2.15911 A2 2.17353 -0.01461 -0.04501 0.00000 -0.04496 2.12857 A3 2.03184 -0.01910 -0.04647 0.00000 -0.04642 1.98541 A4 2.16659 -0.02438 -0.04318 0.00000 -0.04294 2.12365 A5 1.44029 0.08950 0.08717 0.00000 0.08749 1.52778 A6 2.65930 -0.06609 -0.03735 0.00000 -0.03680 2.62250 A7 2.09928 0.00567 0.04214 0.00000 0.04226 2.14155 A8 2.21373 -0.00209 -0.07952 0.00000 -0.07939 2.13434 A9 1.95713 -0.00265 0.04146 0.00000 0.04159 1.99872 A10 1.73649 0.05091 -0.08003 0.00000 -0.08124 1.65524 A11 0.49053 -0.01629 0.02492 0.00000 0.02296 0.51349 A12 2.15534 0.03367 -0.02856 0.00000 -0.02761 2.12772 D1 2.95800 -0.00553 -0.03082 0.00000 -0.03147 2.92653 D2 -0.04596 0.00525 -0.06621 0.00000 -0.06556 -0.11153 D3 -0.05389 -0.00893 0.00123 0.00000 0.00058 -0.05331 D4 -3.05785 0.00185 -0.03416 0.00000 -0.03351 -3.09136 D5 -0.60289 -0.00538 0.14149 0.00000 0.14231 -0.46057 D6 3.04508 0.00185 0.01294 0.00000 0.01284 3.05792 D7 2.78606 -0.01343 0.07310 0.00000 0.07321 2.85927 D8 0.15084 -0.00621 -0.05544 0.00000 -0.05627 0.09458 D9 3.01148 -0.00479 0.02993 0.00000 0.02885 3.04033 D10 -2.99418 -0.00342 -0.03515 0.00000 -0.03405 -3.02824 D11 -0.31709 0.00159 0.06877 0.00000 0.06767 -0.24942 D12 -0.03957 0.00296 0.00368 0.00000 0.00476 -0.03480 Item Value Threshold Converged? Maximum Force 0.089503 0.000450 NO RMS Force 0.028246 0.000300 NO Maximum Displacement 0.381901 0.001800 NO RMS Displacement 0.135684 0.001200 NO Predicted change in Energy=-6.470369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.766239 -0.419865 0.119893 2 6 0 0.547914 -0.348003 -0.091690 3 1 0 -1.381921 0.436353 0.438386 4 1 0 -1.301155 -1.378743 0.133592 5 1 0 1.162643 -1.249857 -0.212922 6 6 0 -0.909435 2.297522 -0.101377 7 6 0 0.352231 2.227371 0.274315 8 1 0 -1.499191 3.221459 -0.030606 9 1 0 -1.408010 1.479839 -0.631627 10 1 0 0.960462 1.328622 0.101950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333015 0.000000 3 H 1.101640 2.149525 0.000000 4 H 1.098076 2.128904 1.842280 0.000000 5 H 2.126085 1.098148 3.121267 2.491382 0.000000 6 C 2.730139 3.020391 1.994627 3.704535 4.109726 7 C 2.877965 2.608602 2.498389 3.969578 3.603510 8 H 3.717406 4.115268 2.826751 4.607390 5.206847 9 H 2.141385 2.730967 1.494815 2.961160 3.772905 10 H 2.457443 1.737459 2.529049 3.527852 2.605489 6 7 8 9 10 6 C 0.000000 7 C 1.318282 0.000000 8 H 1.098398 2.123429 0.000000 9 H 1.094691 2.116125 1.844662 0.000000 10 H 2.115803 1.098820 3.106492 2.484081 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.213604 0.672837 -0.124095 2 6 0 1.333376 -0.628980 0.136402 3 1 0 0.274740 1.146891 -0.451844 4 1 0 2.085495 1.338641 -0.171852 5 1 0 2.315337 -1.103113 0.266318 6 6 0 -1.493872 0.433763 0.132964 7 6 0 -1.246841 -0.818309 -0.197425 8 1 0 -2.493606 0.881971 0.054716 9 1 0 -0.751173 1.064249 0.632197 10 1 0 -0.268387 -1.284502 -0.016606 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7993032 4.9045439 3.9013986 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 68.8571626226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999508 0.007674 0.001130 -0.030395 Ang= 3.60 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999617 -0.007922 -0.002535 0.026390 Ang= -3.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.282302498431 A.U. after 13 cycles NFock= 12 Conv=0.88D-08 -V/T= 1.0221 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032252218 -0.018386284 0.008255055 2 6 -0.045363149 0.008388622 0.011735256 3 1 -0.005666409 -0.015595461 -0.003416262 4 1 0.000771881 0.008444795 -0.002594855 5 1 0.008904199 0.029881793 -0.002415938 6 6 0.034259873 0.048651834 0.007960569 7 6 -0.053145341 -0.012993703 -0.023737815 8 1 0.000202123 -0.010216842 0.000798722 9 1 -0.007808657 0.004017802 -0.001003703 10 1 0.035593261 -0.042192558 0.004418970 ------------------------------------------------------------------- Cartesian Forces: Max 0.053145341 RMS 0.022705841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.074066151 RMS 0.026580609 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 ITU= 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.17663 -0.09626 -0.08679 -0.05114 -0.04831 Eigenvalues --- 0.00493 0.02001 0.04731 0.05088 0.06225 Eigenvalues --- 0.07475 0.07712 0.08814 0.09783 0.16504 Eigenvalues --- 0.21505 0.23662 0.24707 0.25784 0.27430 Eigenvalues --- 0.27863 0.72601 0.80154 71.42099 RFO step: Lambda=-1.77242295D-01 EMin=-1.76629236D-01 I= 1 Eig= -1.77D-01 Dot1= 5.44D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -9.63D-02 Dot1= -2.73D-03 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -8.68D-02 Dot1= -6.33D-03 I= 3 Stepn= -1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 1.45D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -7.21D-03. Quartic linear search produced a step of -0.00316. Iteration 1 RMS(Cart)= 0.12199725 RMS(Int)= 0.03455745 Iteration 2 RMS(Cart)= 0.03532549 RMS(Int)= 0.00391813 Iteration 3 RMS(Cart)= 0.00244218 RMS(Int)= 0.00327119 Iteration 4 RMS(Cart)= 0.00000990 RMS(Int)= 0.00327117 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00327117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51903 -0.02524 0.00013 0.02789 0.02803 2.54706 R2 2.08180 -0.00994 0.00009 0.05555 0.05564 2.13744 R3 2.07506 -0.00778 0.00000 0.00429 0.00429 2.07935 R4 2.07520 -0.01929 0.00000 0.00247 0.00248 2.07767 R5 4.92954 -0.01488 -0.00003 -0.11467 -0.11470 4.81484 R6 2.49119 -0.02546 -0.00013 -0.01465 -0.01477 2.47642 R7 2.07567 -0.00865 0.00000 -0.00051 -0.00051 2.07516 R8 2.06867 0.00104 -0.00016 0.00517 0.00501 2.07367 R9 2.07647 0.05352 0.00000 0.05047 0.05046 2.12693 A1 2.15911 0.01727 0.00028 0.13265 0.12275 2.28186 A2 2.12857 -0.00517 -0.00014 -0.04600 -0.05634 2.07223 A3 1.98541 -0.01139 -0.00015 -0.05083 -0.06122 1.92419 A4 2.12365 -0.01429 -0.00014 -0.04871 -0.05042 2.07322 A5 1.52778 0.07407 0.00028 0.07609 0.07495 1.60273 A6 2.62250 -0.06045 -0.00012 -0.03931 -0.04041 2.58210 A7 2.14155 0.00025 0.00013 0.00863 0.00874 2.15028 A8 2.13434 0.00925 -0.00025 -0.01456 -0.01484 2.11950 A9 1.99872 -0.00898 0.00013 0.00751 0.00762 2.00634 A10 1.65524 0.07267 -0.00025 -0.03073 -0.02872 1.62652 A11 0.51349 -0.02691 0.00009 0.00202 0.00567 0.51916 A12 2.12772 0.04471 -0.00009 -0.06465 -0.06660 2.06112 D1 2.92653 -0.00315 -0.00010 0.30917 0.30795 -3.04871 D2 -0.11153 0.00549 -0.00021 0.37732 0.37737 0.26584 D3 -0.05331 -0.00773 0.00001 0.02875 0.02849 -0.02482 D4 -3.09136 0.00091 -0.00011 0.09690 0.09791 -2.99345 D5 -0.46057 -0.00960 0.00045 -0.16195 -0.16139 -0.62196 D6 3.05792 -0.00004 0.00004 0.00979 0.01079 3.06871 D7 2.85927 -0.01209 0.00023 -0.05077 -0.05149 2.80777 D8 0.09458 -0.00253 -0.00017 0.12097 0.12069 0.21527 D9 3.04033 -0.00385 0.00010 -0.02163 -0.02000 3.02033 D10 -3.02824 -0.00292 -0.00012 0.06495 0.06330 -2.96494 D11 -0.24942 -0.00017 0.00022 -0.00750 -0.00574 -0.25516 D12 -0.03480 0.00076 0.00001 0.07908 0.07756 0.04275 Item Value Threshold Converged? Maximum Force 0.074066 0.000450 NO RMS Force 0.026581 0.000300 NO Maximum Displacement 0.466576 0.001800 NO RMS Displacement 0.144541 0.001200 NO Predicted change in Energy=-4.081534D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.794682 -0.443426 0.203125 2 6 0 0.500885 -0.273970 -0.127755 3 1 0 -1.628822 0.309899 0.329862 4 1 0 -1.190345 -1.466961 0.284274 5 1 0 1.128327 -1.163331 -0.283191 6 6 0 -0.850634 2.324811 -0.100025 7 6 0 0.378697 2.227038 0.343259 8 1 0 -1.449317 3.241475 -0.015240 9 1 0 -1.309589 1.525519 -0.695550 10 1 0 0.972778 1.313643 0.061155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347847 0.000000 3 H 1.131084 2.255210 0.000000 4 H 1.100345 2.110274 1.830730 0.000000 5 H 2.110149 1.099458 3.185611 2.406336 0.000000 6 C 2.785349 2.929341 2.202329 3.826307 4.014595 7 C 2.920245 2.547906 2.775921 4.013851 3.528312 8 H 3.748963 4.021728 2.957272 4.725055 5.110613 9 H 2.224745 2.615027 1.622071 3.151065 3.652861 10 H 2.496270 1.666999 2.801434 3.529964 2.505628 6 7 8 9 10 6 C 0.000000 7 C 1.310464 0.000000 8 H 1.098126 2.121141 0.000000 9 H 1.097341 2.102751 1.851175 0.000000 10 H 2.091237 1.125524 3.096597 2.413855 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.278887 0.647489 -0.167303 2 6 0 1.235019 -0.654062 0.180163 3 1 0 0.449206 1.405128 -0.297548 4 1 0 2.259835 1.136985 -0.261610 5 1 0 2.180795 -1.192739 0.335545 6 6 0 -1.479998 0.445590 0.158207 7 6 0 -1.269658 -0.774451 -0.271413 8 1 0 -2.449728 0.953942 0.074035 9 1 0 -0.723407 0.985356 0.741627 10 1 0 -0.302201 -1.276069 0.010030 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5110955 4.9008838 3.9397969 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 68.6614714359 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999761 -0.009346 0.003791 0.019407 Ang= -2.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.275673509180 A.U. after 16 cycles NFock= 15 Conv=0.12D-08 -V/T= 1.0217 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.025736382 -0.003379196 -0.014765400 2 6 -0.053748405 0.011104650 0.027225803 3 1 0.021091940 -0.014953058 0.000747468 4 1 -0.000492062 0.007544266 -0.000544734 5 1 0.008940089 0.029327250 -0.000373496 6 6 0.016197971 0.040435374 0.006772042 7 6 -0.041845217 -0.013270240 -0.022140529 8 1 0.000272510 -0.010342979 0.000020261 9 1 -0.008282396 0.005253164 0.002218514 10 1 0.032129188 -0.051719232 0.000840070 ------------------------------------------------------------------- Cartesian Forces: Max 0.053748405 RMS 0.022051826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064909257 RMS 0.023238553 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.10567 -0.08547 -0.04809 -0.04259 0.00265 Eigenvalues --- 0.01945 0.03689 0.04593 0.05493 0.06227 Eigenvalues --- 0.07624 0.07735 0.09118 0.09806 0.19419 Eigenvalues --- 0.23407 0.24558 0.25714 0.26952 0.27826 Eigenvalues --- 0.32538 0.72611 0.85042 71.19031 RFO step: Lambda=-1.14259230D-01 EMin=-1.05674545D-01 I= 1 Eig= -1.06D-01 Dot1= -7.19D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -8.55D-02 Dot1= -1.22D-02 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F I= 3 Eig= -4.81D-02 Dot1= 4.72D-04 I= 3 Stepn= 1.50D-01 RXN= 6.87D-01 EDone=F Mixed 3 eigenvectors in step. Raw Step.Grad= 1.98D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.94D-03. Quartic linear search produced a step of -0.01694. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.11713276 RMS(Int)= 0.01808699 Iteration 2 RMS(Cart)= 0.02464403 RMS(Int)= 0.00183324 Iteration 3 RMS(Cart)= 0.00079749 RMS(Int)= 0.00166402 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00166402 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00166402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54706 -0.04676 -0.00047 0.00674 0.00626 2.55332 R2 2.13744 -0.02543 -0.00094 0.06029 0.05935 2.19679 R3 2.07935 -0.00688 -0.00007 0.00442 0.00435 2.08370 R4 2.07767 -0.01857 -0.00004 0.00122 0.00118 2.07885 R5 4.81484 -0.03130 0.00194 -0.22430 -0.22236 4.59249 R6 2.47642 -0.00809 0.00025 0.01059 0.01084 2.48726 R7 2.07516 -0.00878 0.00001 0.00663 0.00664 2.08180 R8 2.07367 -0.00157 -0.00008 0.08879 0.08870 2.16238 R9 2.12693 0.05872 -0.00085 0.11118 0.11032 2.23725 A1 2.28186 -0.00509 -0.00208 0.07574 0.07332 2.35517 A2 2.07223 0.00586 0.00095 -0.03875 -0.03814 2.03410 A3 1.92419 -0.00054 0.00104 -0.03206 -0.03136 1.89283 A4 2.07322 0.00417 0.00085 -0.01292 -0.01214 2.06109 A5 1.60273 0.03636 -0.00127 0.00533 0.00398 1.60671 A6 2.58210 -0.04092 0.00068 0.00117 0.00171 2.58381 A7 2.15028 -0.00017 -0.00015 -0.06699 -0.07185 2.07844 A8 2.11950 0.01046 0.00025 0.15708 0.15262 2.27212 A9 2.00634 -0.00961 -0.00013 -0.06984 -0.07468 1.93166 A10 1.62652 0.06491 0.00049 0.00714 0.00913 1.63565 A11 0.51916 -0.02940 -0.00010 -0.07975 -0.08037 0.43878 A12 2.06112 0.03741 0.00113 -0.04308 -0.04391 2.01721 D1 -3.04871 -0.00715 -0.00522 -0.08433 -0.08946 -3.13816 D2 0.26584 0.00027 -0.00639 -0.06340 -0.06990 0.19595 D3 -0.02482 -0.00442 -0.00048 -0.02844 -0.02881 -0.05363 D4 -2.99345 0.00300 -0.00166 -0.00750 -0.00925 -3.00271 D5 -0.62196 -0.00038 0.00273 -0.11584 -0.11218 -0.73415 D6 3.06871 0.00276 -0.00018 -0.16510 -0.16631 2.90240 D7 2.80777 -0.00784 0.00087 -0.07766 -0.07577 2.73200 D8 0.21527 -0.00469 -0.00204 -0.12693 -0.12990 0.08537 D9 3.02033 0.00085 0.00034 0.11713 0.11568 3.13601 D10 -2.96494 -0.00724 -0.00107 0.04250 0.04340 -2.92155 D11 -0.25516 0.00665 0.00010 0.30349 0.30161 0.04646 D12 0.04275 -0.00143 -0.00131 0.22885 0.22933 0.27209 Item Value Threshold Converged? Maximum Force 0.064909 0.000450 NO RMS Force 0.023239 0.000300 NO Maximum Displacement 0.364650 0.001800 NO RMS Displacement 0.132518 0.001200 NO Predicted change in Energy=-3.516301D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773749 -0.408060 0.198425 2 6 0 0.516622 -0.195814 -0.141469 3 1 0 -1.682219 0.275571 0.440731 4 1 0 -1.110009 -1.457840 0.225222 5 1 0 1.157021 -1.072857 -0.317144 6 6 0 -0.824770 2.304874 -0.157715 7 6 0 0.360945 2.168851 0.397225 8 1 0 -1.315015 3.291233 -0.138617 9 1 0 -1.502553 1.526315 -0.651508 10 1 0 0.931026 1.162423 0.144764 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351160 0.000000 3 H 1.162489 2.322942 0.000000 4 H 1.102646 2.091196 1.838092 0.000000 5 H 2.106096 1.100081 3.233251 2.362583 0.000000 6 C 2.736686 2.837787 2.282855 3.792891 3.919436 7 C 2.822680 2.430240 2.785843 3.917421 3.413610 8 H 3.753842 3.938832 3.092685 4.767400 5.018776 9 H 2.235028 2.702395 1.670217 3.134953 3.733742 10 H 2.318524 1.448608 2.775455 3.322360 2.293667 6 7 8 9 10 6 C 0.000000 7 C 1.316200 0.000000 8 H 1.101639 2.087034 0.000000 9 H 1.144280 2.232783 1.847475 0.000000 10 H 2.116485 1.183903 3.107545 2.586267 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243577 0.642379 -0.177545 2 6 0 1.171336 -0.648743 0.214140 3 1 0 0.466151 1.462307 -0.450870 4 1 0 2.251309 1.087476 -0.224384 5 1 0 2.112242 -1.184343 0.409097 6 6 0 -1.458428 0.417547 0.194031 7 6 0 -1.197647 -0.767980 -0.314792 8 1 0 -2.491602 0.798521 0.162139 9 1 0 -0.755691 1.193674 0.655730 10 1 0 -0.135443 -1.216852 -0.046718 --------------------------------------------------------------------- Rotational constants (GHZ): 16.4063362 5.1621349 4.1483536 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 68.9478862930 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.004548 0.003448 -0.004656 Ang= 0.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.261977706827 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 1.0206 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009751163 -0.010234878 -0.007301136 2 6 -0.050788899 0.015287698 0.036917677 3 1 0.036588322 -0.017428969 -0.007232059 4 1 -0.002928295 0.007527652 -0.001354207 5 1 0.006640101 0.027215314 -0.001919643 6 6 -0.000189437 0.023538651 0.008378636 7 6 -0.049747388 0.009959995 -0.025603963 8 1 -0.000119050 -0.009070678 -0.001912644 9 1 0.016953597 0.021009340 0.010658909 10 1 0.033839886 -0.067804124 -0.010631572 ------------------------------------------------------------------- Cartesian Forces: Max 0.067804124 RMS 0.024233176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076201774 RMS 0.025268752 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.08838 -0.04931 -0.01284 0.00257 0.01951 Eigenvalues --- 0.03218 0.04149 0.05492 0.05682 0.06235 Eigenvalues --- 0.07739 0.08161 0.09357 0.10455 0.20367 Eigenvalues --- 0.24300 0.25613 0.26173 0.27760 0.31856 Eigenvalues --- 0.36460 0.73837 0.86196 71.11530 RFO step: Lambda=-1.09895313D-01 EMin=-8.83838840D-02 Quartic linear search produced a step of 0.57746. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.11189590 RMS(Int)= 0.02588523 Iteration 2 RMS(Cart)= 0.03918448 RMS(Int)= 0.00137900 Iteration 3 RMS(Cart)= 0.00015349 RMS(Int)= 0.00135978 Iteration 4 RMS(Cart)= 0.00000155 RMS(Int)= 0.00135978 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00135978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55332 -0.04229 0.00362 0.00982 0.01344 2.56676 R2 2.19679 -0.04035 0.03427 -0.00086 0.03341 2.23019 R3 2.08370 -0.00631 0.00251 -0.00684 -0.00433 2.07937 R4 2.07885 -0.01753 0.00068 -0.01846 -0.01778 2.06107 R5 4.59249 -0.02605 -0.12840 -0.20492 -0.33333 4.25916 R6 2.48726 -0.01855 0.00626 0.00648 0.01274 2.50000 R7 2.08180 -0.00810 0.00383 -0.00980 -0.00596 2.07583 R8 2.16238 -0.02894 0.05122 0.00552 0.05674 2.21912 R9 2.23725 0.07620 0.06371 0.18098 0.24469 2.48194 A1 2.35517 -0.01461 0.04234 -0.01170 0.03000 2.38517 A2 2.03410 0.01205 -0.02202 0.00319 -0.01947 2.01463 A3 1.89283 0.00253 -0.01811 0.00931 -0.00944 1.88339 A4 2.06109 -0.00215 -0.00701 0.02220 0.01540 2.07649 A5 1.60671 0.04234 0.00230 0.04138 0.04374 1.65045 A6 2.58381 -0.04005 0.00099 -0.05676 -0.05610 2.52771 A7 2.07844 0.00522 -0.04149 0.00139 -0.04300 2.03544 A8 2.27212 -0.00106 0.08813 0.00602 0.09127 2.36339 A9 1.93166 -0.00411 -0.04313 -0.00588 -0.05191 1.87975 A10 1.63565 0.05990 0.00527 0.03298 0.03698 1.67263 A11 0.43878 -0.02941 -0.04641 -0.06791 -0.11269 0.32609 A12 2.01721 0.03128 -0.02536 -0.05199 -0.07570 1.94151 D1 -3.13816 -0.00486 -0.05166 -0.03024 -0.08120 3.06382 D2 0.19595 0.00121 -0.04036 -0.04019 -0.08125 0.11469 D3 -0.05363 -0.00544 -0.01664 -0.00900 -0.02493 -0.07857 D4 -3.00271 0.00063 -0.00534 -0.01894 -0.02498 -3.02769 D5 -0.73415 -0.00155 -0.06478 0.03520 -0.03084 -0.76499 D6 2.90240 0.00779 -0.09604 0.15325 0.05757 2.95997 D7 2.73200 -0.01229 -0.04375 -0.01655 -0.06066 2.67135 D8 0.08537 -0.00295 -0.07501 0.10150 0.02775 0.11312 D9 3.13601 0.00311 0.06680 -0.02476 0.04450 -3.10268 D10 -2.92155 -0.00387 0.02506 -0.01349 0.00934 -2.91221 D11 0.04646 0.00195 0.17417 -0.06561 0.11080 0.15725 D12 0.27209 -0.00503 0.13243 -0.05434 0.07563 0.34772 Item Value Threshold Converged? Maximum Force 0.076202 0.000450 NO RMS Force 0.025269 0.000300 NO Maximum Displacement 0.450711 0.001800 NO RMS Displacement 0.131117 0.001200 NO Predicted change in Energy=-3.491363D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.771330 -0.376820 0.207580 2 6 0 0.520588 -0.095247 -0.103169 3 1 0 -1.732986 0.234311 0.515039 4 1 0 -1.042732 -1.442784 0.178626 5 1 0 1.212341 -0.919064 -0.283065 6 6 0 -0.812034 2.282571 -0.182865 7 6 0 0.355521 2.093257 0.409713 8 1 0 -1.212242 3.305425 -0.166484 9 1 0 -1.624272 1.589131 -0.671129 10 1 0 0.864446 0.923917 0.095669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358271 0.000000 3 H 1.180167 2.359954 0.000000 4 H 1.100353 2.083083 1.844525 0.000000 5 H 2.114169 1.090670 3.262237 2.360677 0.000000 6 C 2.688209 2.726949 2.351721 3.749956 3.789275 7 C 2.722487 2.253851 2.797969 3.809476 3.207517 8 H 3.727366 3.817234 3.188633 4.763751 4.872217 9 H 2.316161 2.785701 1.803981 3.201996 3.806311 10 H 2.092894 1.093833 2.719941 3.040639 1.913387 6 7 8 9 10 6 C 0.000000 7 C 1.322941 0.000000 8 H 1.098483 2.063791 0.000000 9 H 1.174305 2.311264 1.835783 0.000000 10 H 2.175800 1.313387 3.170637 2.687788 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.212937 0.653043 -0.166307 2 6 0 1.082003 -0.646132 0.207727 3 1 0 0.496769 1.518298 -0.528567 4 1 0 2.238539 1.050896 -0.141209 5 1 0 1.979253 -1.224720 0.430751 6 6 0 -1.438214 0.395319 0.196243 7 6 0 -1.102368 -0.769372 -0.333732 8 1 0 -2.500982 0.669204 0.149601 9 1 0 -0.853837 1.307890 0.648693 10 1 0 0.114114 -1.118718 0.017145 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3566746 5.5528960 4.4028559 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.5939968520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000792 0.006840 -0.005484 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.246706471242 A.U. after 15 cycles NFock= 14 Conv=0.24D-08 -V/T= 1.0193 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001858756 -0.019628748 -0.001287073 2 6 -0.063517397 -0.043909905 0.026119108 3 1 0.045141633 -0.015664309 -0.012675905 4 1 -0.004805924 0.005777786 -0.000891870 5 1 0.003064579 0.013860597 -0.004274217 6 6 -0.011557284 0.010025079 0.005701957 7 6 -0.054002884 0.053799474 -0.013596108 8 1 -0.000458649 -0.006491443 -0.002246171 9 1 0.035410894 0.026370444 0.015778122 10 1 0.052583789 -0.024138975 -0.012627843 ------------------------------------------------------------------- Cartesian Forces: Max 0.063517397 RMS 0.026938839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054637484 RMS 0.025377688 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.53D-02 DEPred=-3.49D-02 R= 4.37D-01 Trust test= 4.37D-01 RLast= 5.09D-01 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.05235 -0.02151 0.00250 0.01936 0.03269 Eigenvalues --- 0.04021 0.05411 0.06132 0.06390 0.07696 Eigenvalues --- 0.07901 0.09829 0.10809 0.17336 0.24679 Eigenvalues --- 0.25243 0.25914 0.27093 0.27810 0.35565 Eigenvalues --- 0.45205 0.76264 0.89693 70.73478 RFO step: Lambda=-5.95206539D-02 EMin=-5.23473908D-02 Quartic linear search produced a step of -0.18863. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.08952691 RMS(Int)= 0.01442936 Iteration 2 RMS(Cart)= 0.01510888 RMS(Int)= 0.00259383 Iteration 3 RMS(Cart)= 0.00025992 RMS(Int)= 0.00258124 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00258124 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00258124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56676 -0.03388 -0.00253 0.01452 0.01199 2.57875 R2 2.23019 -0.04820 -0.00630 -0.06157 -0.06787 2.16232 R3 2.07937 -0.00439 0.00082 -0.01921 -0.01840 2.06097 R4 2.06107 -0.00782 0.00335 -0.01315 -0.00980 2.05127 R5 4.25916 0.05464 0.06288 0.00465 0.06753 4.32669 R6 2.50000 -0.02498 -0.00240 0.00855 0.00615 2.50615 R7 2.07583 -0.00591 0.00113 -0.01837 -0.01725 2.05859 R8 2.21912 -0.04663 -0.01070 -0.05966 -0.07037 2.14875 R9 2.48194 0.04489 -0.04616 0.07272 0.02656 2.50851 A1 2.38517 -0.02020 -0.00566 -0.15983 -0.16554 2.21963 A2 2.01463 0.01592 0.00367 0.05175 0.05537 2.07000 A3 1.88339 0.00428 0.00178 0.10810 0.10982 1.99321 A4 2.07649 -0.01410 -0.00291 0.03220 0.02880 2.10529 A5 1.65045 0.04759 -0.00825 0.04752 0.03900 1.68945 A6 2.52771 -0.03267 0.01058 -0.08770 -0.07694 2.45076 A7 2.03544 0.00636 0.00811 0.04705 0.05213 2.08757 A8 2.36339 -0.00514 -0.01722 -0.12243 -0.14267 2.22072 A9 1.87975 -0.00091 0.00979 0.06241 0.06909 1.94884 A10 1.67263 0.02167 -0.00698 0.02946 0.02994 1.70257 A11 0.32609 0.03864 0.02126 0.03613 0.05752 0.38361 A12 1.94151 0.05084 0.01428 0.01281 0.01850 1.96001 D1 3.06382 -0.00115 0.01532 -0.06907 -0.05451 3.00931 D2 0.11469 0.00035 0.01533 -0.02818 -0.01210 0.10259 D3 -0.07857 -0.00318 0.00470 -0.02753 -0.02358 -0.10215 D4 -3.02769 -0.00168 0.00471 0.01336 0.01883 -3.00887 D5 -0.76499 -0.00222 0.00582 -0.16187 -0.15341 -0.91840 D6 2.95997 0.00678 -0.01086 0.07886 0.06651 3.02648 D7 2.67135 -0.01159 0.01144 -0.14137 -0.12844 2.54291 D8 0.11312 -0.00259 -0.00523 0.09937 0.09149 0.20460 D9 -3.10268 -0.01379 -0.00839 0.01739 0.00609 -3.09658 D10 -2.91221 0.01468 -0.00176 0.10927 0.11102 -2.80119 D11 0.15725 -0.01782 -0.02090 0.17676 0.15235 0.30960 D12 0.34772 0.01065 -0.01427 0.26864 0.25727 0.60499 Item Value Threshold Converged? Maximum Force 0.054637 0.000450 NO RMS Force 0.025378 0.000300 NO Maximum Displacement 0.201532 0.001800 NO RMS Displacement 0.089997 0.001200 NO Predicted change in Energy=-2.751648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.805429 -0.483467 0.219072 2 6 0 0.467382 -0.120548 -0.113216 3 1 0 -1.652747 0.203968 0.563735 4 1 0 -1.071730 -1.540632 0.188549 5 1 0 1.223704 -0.873943 -0.309814 6 6 0 -0.806055 2.362476 -0.222152 7 6 0 0.284244 2.083420 0.479398 8 1 0 -1.197559 3.379039 -0.226799 9 1 0 -1.552943 1.623100 -0.656208 10 1 0 0.868431 0.961282 0.077350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364614 0.000000 3 H 1.144250 2.249115 0.000000 4 H 1.090618 2.115790 1.876693 0.000000 5 H 2.132972 1.085485 3.193579 2.441692 0.000000 6 C 2.879943 2.792654 2.448196 3.933639 3.821258 7 C 2.800725 2.289586 2.700256 3.880336 3.201786 8 H 3.907879 3.877117 3.303515 4.938777 4.894615 9 H 2.400524 2.723391 1.874075 3.309741 3.750331 10 H 2.215669 1.169407 2.677019 3.167991 1.908970 6 7 8 9 10 6 C 0.000000 7 C 1.326196 0.000000 8 H 1.089356 2.091192 0.000000 9 H 1.137068 2.208337 1.842285 0.000000 10 H 2.203848 1.327445 3.194741 2.615179 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.322930 0.643401 -0.167662 2 6 0 1.078391 -0.638392 0.231560 3 1 0 0.563770 1.398873 -0.570460 4 1 0 2.348467 1.013219 -0.136750 5 1 0 1.897382 -1.305214 0.482319 6 6 0 -1.518066 0.389872 0.230501 7 6 0 -1.120426 -0.705147 -0.403226 8 1 0 -2.567671 0.679607 0.197623 9 1 0 -0.863550 1.228524 0.631994 10 1 0 0.044629 -1.153408 0.048238 --------------------------------------------------------------------- Rotational constants (GHZ): 16.7603002 5.0958812 4.2042103 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.1018260167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.007313 0.005113 0.009445 Ang= -1.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.227613906349 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0178 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026750759 0.009430890 -0.004871697 2 6 -0.050767190 -0.028175444 0.030951240 3 1 0.024357681 -0.017916493 -0.010868286 4 1 -0.004200854 0.005651065 -0.000982635 5 1 0.000464456 0.010127065 -0.005424902 6 6 -0.001252865 -0.003077703 0.026075992 7 6 -0.046232084 0.049109113 -0.019140227 8 1 -0.000020728 -0.004686793 -0.004337517 9 1 0.020427144 0.021535894 0.003355537 10 1 0.030473680 -0.041997593 -0.014757504 ------------------------------------------------------------------- Cartesian Forces: Max 0.050767190 RMS 0.022965464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053382730 RMS 0.018067637 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.91D-02 DEPred=-2.75D-02 R= 6.94D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 5.0454D-01 1.5225D+00 Trust test= 6.94D-01 RLast= 5.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -2.32784 -0.02546 0.00254 0.01664 0.03376 Eigenvalues --- 0.04110 0.05300 0.06127 0.06376 0.06848 Eigenvalues --- 0.07728 0.08324 0.09833 0.10779 0.21900 Eigenvalues --- 0.24894 0.25529 0.26475 0.27784 0.29683 Eigenvalues --- 0.38125 0.77759 0.91610 56.03575 RFO step: Lambda=-2.32882084D+00 EMin=-2.32784315D+00 I= 1 Eig= -2.33D+00 Dot1= 2.86D-02 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F I= 2 Eig= -2.55D-02 Dot1= -3.38D-03 I= 2 Stepn= -3.00D-01 RXN= 6.71D-01 EDone=F Mixed 2 eigenvectors in step. Raw Step.Grad= 3.20D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.35D-03. Quartic linear search produced a step of 0.48496. Iteration 1 RMS(Cart)= 0.13456588 RMS(Int)= 0.01915625 Iteration 2 RMS(Cart)= 0.02970702 RMS(Int)= 0.00527930 Iteration 3 RMS(Cart)= 0.00096712 RMS(Int)= 0.00520683 Iteration 4 RMS(Cart)= 0.00001793 RMS(Int)= 0.00520683 Iteration 5 RMS(Cart)= 0.00000018 RMS(Int)= 0.00520683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57875 -0.04707 0.00581 -0.14983 -0.14402 2.43473 R2 2.16232 -0.03207 -0.03292 -0.13588 -0.16880 1.99352 R3 2.06097 -0.00442 -0.00892 -0.00640 -0.01532 2.04565 R4 2.05127 -0.00572 -0.00475 -0.02936 -0.03411 2.01716 R5 4.32669 0.01755 0.03275 0.16842 0.20117 4.52786 R6 2.50615 -0.02612 0.00298 -0.12289 -0.11991 2.38624 R7 2.05859 -0.00435 -0.00836 -0.01461 -0.02297 2.03561 R8 2.14875 -0.02870 -0.03413 -0.13139 -0.16551 1.98324 R9 2.50851 0.05338 0.01288 0.19670 0.20959 2.71809 A1 2.21963 -0.00554 -0.08028 -0.00867 -0.08901 2.13061 A2 2.07000 0.00785 0.02685 0.06341 0.09020 2.16020 A3 1.99321 -0.00223 0.05326 -0.05445 -0.00126 1.99195 A4 2.10529 -0.00523 0.01396 0.01384 0.02775 2.13303 A5 1.68945 0.02456 0.01891 0.04459 0.06299 1.75244 A6 2.45076 -0.01775 -0.03731 -0.03732 -0.07590 2.37487 A7 2.08757 0.00319 0.02528 0.02751 0.05087 2.13844 A8 2.22072 0.00398 -0.06919 0.03531 -0.03580 2.18492 A9 1.94884 -0.00516 0.03351 -0.03767 -0.00612 1.94272 A10 1.70257 0.02772 0.01452 -0.05314 -0.02825 1.67432 A11 0.38361 0.00110 0.02789 0.25392 0.27637 0.65998 A12 1.96001 0.02528 0.00897 0.12349 0.11522 2.07523 D1 3.00931 0.00212 -0.02643 0.01953 -0.00503 3.00428 D2 0.10259 -0.00010 -0.00587 -0.03784 -0.04558 0.05702 D3 -0.10215 -0.00132 -0.01144 0.00747 -0.00210 -0.10425 D4 -3.00887 -0.00354 0.00913 -0.04991 -0.04265 -3.05152 D5 -0.91840 0.00032 -0.07440 0.13968 0.07101 -0.84739 D6 3.02648 0.00705 0.03226 0.09587 0.11946 -3.13725 D7 2.54291 -0.00884 -0.06229 0.04264 -0.01098 2.53193 D8 0.20460 -0.00211 0.04437 -0.00117 0.03747 0.24207 D9 -3.09658 -0.00030 0.00296 -0.13051 -0.13477 3.05184 D10 -2.80119 0.00566 0.05384 0.06348 0.12485 -2.67634 D11 0.30960 -0.00959 0.07388 -0.25059 -0.18423 0.12537 D12 0.60499 -0.00363 0.12477 -0.05660 0.07538 0.68038 Item Value Threshold Converged? Maximum Force 0.053383 0.000450 NO RMS Force 0.018068 0.000300 NO Maximum Displacement 0.530553 0.001800 NO RMS Displacement 0.155254 0.001200 NO Predicted change in Energy=-3.579121D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.842345 -0.543739 0.212432 2 6 0 0.363774 -0.184913 -0.064155 3 1 0 -1.577851 0.149680 0.514212 4 1 0 -1.185517 -1.570110 0.187390 5 1 0 1.139924 -0.893793 -0.249879 6 6 0 -0.814153 2.375547 -0.195925 7 6 0 0.248358 2.152684 0.448997 8 1 0 -1.310077 3.331704 -0.182440 9 1 0 -1.414001 1.641103 -0.645581 10 1 0 1.149187 1.136533 -0.025138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.288402 0.000000 3 H 1.054926 2.053380 0.000000 4 H 1.082512 2.093406 1.793995 0.000000 5 H 2.065348 1.067433 3.009813 2.460952 0.000000 6 C 2.947843 2.821495 2.458051 3.981589 3.809188 7 C 2.918269 2.396040 2.711332 3.997954 3.250283 8 H 3.923488 3.896456 3.268380 4.917324 4.884862 9 H 2.415886 2.613976 1.896394 3.325347 3.620056 10 H 2.616478 1.537731 2.949834 3.580772 2.042748 6 7 8 9 10 6 C 0.000000 7 C 1.262744 0.000000 8 H 1.077200 2.053661 0.000000 9 H 1.049483 2.055055 1.755971 0.000000 10 H 2.327881 1.438353 3.300227 2.685046 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.399629 0.601963 -0.150984 2 6 0 1.106276 -0.606150 0.187226 3 1 0 0.670704 1.277151 -0.505467 4 1 0 2.403523 1.006323 -0.128099 5 1 0 1.855341 -1.327361 0.428411 6 6 0 -1.520669 0.423176 0.209117 7 6 0 -1.223268 -0.658329 -0.370902 8 1 0 -2.503661 0.859949 0.151543 9 1 0 -0.831667 1.089561 0.636462 10 1 0 -0.166051 -1.469584 0.170409 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8259336 4.8383280 4.0330697 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.0639060437 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 -0.001006 -0.002030 0.016477 Ang= -1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.248483759560 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0194 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028056654 -0.007445298 0.008414933 2 6 0.079525418 0.046945817 -0.000946359 3 1 -0.018391454 0.006257602 0.003919849 4 1 -0.001214311 -0.001624500 -0.000667648 5 1 0.009512502 0.004635939 -0.006400086 6 6 -0.042883892 0.029296838 -0.005012753 7 6 0.061925649 -0.023098468 0.010172020 8 1 -0.004402750 0.005763297 -0.003175779 9 1 -0.014588644 -0.009046561 -0.015973774 10 1 -0.041425863 -0.051684666 0.009669596 ------------------------------------------------------------------- Cartesian Forces: Max 0.079525418 RMS 0.027252195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103589220 RMS 0.031296528 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 ITU= 0 1 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67712. Iteration 1 RMS(Cart)= 0.10627304 RMS(Int)= 0.00824193 Iteration 2 RMS(Cart)= 0.00758521 RMS(Int)= 0.00090484 Iteration 3 RMS(Cart)= 0.00003742 RMS(Int)= 0.00090349 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00090349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.43473 0.04791 0.09752 0.00000 0.09752 2.53225 R2 1.99352 0.01806 0.11430 0.00000 0.11430 2.10782 R3 2.04565 0.00194 0.01037 0.00000 0.01037 2.05602 R4 2.01716 0.00495 0.02310 0.00000 0.02310 2.04026 R5 4.52786 -0.04651 -0.13622 0.00000 -0.13622 4.39164 R6 2.38624 0.06900 0.08119 0.00000 0.08119 2.46743 R7 2.03561 0.00710 0.01556 0.00000 0.01556 2.05117 R8 1.98324 0.02151 0.11207 0.00000 0.11207 2.09531 R9 2.71809 0.00738 -0.14192 0.00000 -0.14192 2.57618 A1 2.13061 0.01027 0.06027 0.00000 0.06027 2.19089 A2 2.16020 -0.00465 -0.06108 0.00000 -0.06108 2.09912 A3 1.99195 -0.00556 0.00085 0.00000 0.00085 1.99281 A4 2.13303 0.01047 -0.01879 0.00000 -0.01884 2.11419 A5 1.75244 -0.00132 -0.04265 0.00000 -0.04258 1.70986 A6 2.37487 -0.00864 0.05139 0.00000 0.05171 2.42658 A7 2.13844 -0.00070 -0.03444 0.00000 -0.03438 2.10406 A8 2.18492 0.00884 0.02424 0.00000 0.02430 2.20923 A9 1.94272 -0.00692 0.00415 0.00000 0.00421 1.94693 A10 1.67432 0.07127 0.01913 0.00000 0.01720 1.69152 A11 0.65998 -0.10359 -0.18714 0.00000 -0.18598 0.47400 A12 2.07523 -0.00171 -0.07802 0.00000 -0.07538 1.99985 D1 3.00428 0.00201 0.00341 0.00000 0.00293 3.00721 D2 0.05702 0.00138 0.03086 0.00000 0.03134 0.08835 D3 -0.10425 -0.00041 0.00142 0.00000 0.00095 -0.10330 D4 -3.05152 -0.00104 0.02888 0.00000 0.02935 -3.02216 D5 -0.84739 -0.00676 -0.04808 0.00000 -0.04869 -0.89608 D6 -3.13725 0.00952 -0.08089 0.00000 -0.07959 3.06635 D7 2.53193 -0.01131 0.00744 0.00000 0.00613 2.53806 D8 0.24207 0.00497 -0.02537 0.00000 -0.02477 0.21731 D9 3.05184 0.03935 0.09125 0.00000 0.09281 -3.13854 D10 -2.67634 -0.03516 -0.08454 0.00000 -0.08611 -2.76245 D11 0.12537 0.03266 0.12475 0.00000 0.12631 0.25169 D12 0.68038 -0.04185 -0.05104 0.00000 -0.05260 0.62778 Item Value Threshold Converged? Maximum Force 0.103589 0.000450 NO RMS Force 0.031297 0.000300 NO Maximum Displacement 0.354200 0.001800 NO RMS Displacement 0.106059 0.001200 NO Predicted change in Energy=-4.432067D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817306 -0.500947 0.216379 2 6 0 0.433887 -0.139359 -0.098878 3 1 0 -1.627752 0.190142 0.547607 4 1 0 -1.108957 -1.548752 0.188268 5 1 0 1.196541 -0.878584 -0.292692 6 6 0 -0.809507 2.366109 -0.213415 7 6 0 0.272724 2.108118 0.470026 8 1 0 -1.236560 3.363999 -0.214646 9 1 0 -1.507522 1.623833 -0.650698 10 1 0 0.961752 1.010136 0.047962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340007 0.000000 3 H 1.115409 2.185605 0.000000 4 H 1.088001 2.109315 1.849871 0.000000 5 H 2.111242 1.079657 3.134471 2.448626 0.000000 6 C 2.899101 2.799378 2.446121 3.946790 3.815566 7 C 2.838965 2.323957 2.701197 3.919328 3.218006 8 H 3.911440 3.882951 3.287466 4.930897 4.891378 9 H 2.396437 2.680004 1.872394 3.305754 3.701651 10 H 2.340253 1.273398 2.761806 3.294758 1.933503 6 7 8 9 10 6 C 0.000000 7 C 1.305709 0.000000 8 H 1.085431 2.079412 0.000000 9 H 1.108789 2.158664 1.814315 0.000000 10 H 2.245961 1.363254 3.231441 2.638573 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346664 0.630211 -0.163638 2 6 0 1.086070 -0.627471 0.218389 3 1 0 0.596136 1.358517 -0.551473 4 1 0 2.365303 1.011548 -0.137128 5 1 0 1.883202 -1.311896 0.466988 6 6 0 -1.517323 0.401523 0.223744 7 6 0 -1.155419 -0.691614 -0.391847 8 1 0 -2.547583 0.741030 0.185528 9 1 0 -0.845430 1.184103 0.630612 10 1 0 -0.011577 -1.259194 0.085585 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1021982 5.0179615 4.1530752 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.0846556340 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000401 -0.000946 0.005414 Ang= 0.63 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.001329 0.001079 -0.011102 Ang= 1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.220201989059 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 1.0172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013967311 0.007826306 -0.000821836 2 6 -0.009247791 0.004358847 0.023781874 3 1 0.011501708 -0.011463364 -0.006312392 4 1 -0.002931623 0.003552309 -0.001008631 5 1 0.002877648 0.007389671 -0.005855821 6 6 -0.011353620 0.006070097 0.016887709 7 6 -0.017930637 0.025161149 -0.010539821 8 1 -0.001054817 -0.001356107 -0.004117569 9 1 0.009145138 0.013172064 -0.002018103 10 1 0.005026683 -0.054710974 -0.009995412 ------------------------------------------------------------------- Cartesian Forces: Max 0.054710974 RMS 0.014452533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049700117 RMS 0.016810119 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 ITU= 0 0 1 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02874 0.00254 0.01725 0.03434 0.04116 Eigenvalues --- 0.05327 0.06190 0.06380 0.07014 0.07749 Eigenvalues --- 0.08328 0.09829 0.10774 0.20248 0.24794 Eigenvalues --- 0.25321 0.25718 0.27707 0.28836 0.30895 Eigenvalues --- 0.57971 0.78458 0.91713 55.94826 RFO step: Lambda=-3.06995522D-02 EMin=-2.87432979D-02 I= 1 Eig= -2.87D-02 Dot1= 2.35D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.35D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -5.32D-03. Quartic linear search produced a step of 0.01885. Iteration 1 RMS(Cart)= 0.09159952 RMS(Int)= 0.02807054 Iteration 2 RMS(Cart)= 0.02113499 RMS(Int)= 0.00223477 Iteration 3 RMS(Cart)= 0.00058292 RMS(Int)= 0.00221340 Iteration 4 RMS(Cart)= 0.00000223 RMS(Int)= 0.00221340 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00221340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53225 -0.02294 -0.00088 0.01234 0.01147 2.54371 R2 2.10782 -0.01733 -0.00103 -0.05511 -0.05614 2.05168 R3 2.05602 -0.00261 -0.00009 -0.00874 -0.00883 2.04719 R4 2.04026 -0.00198 -0.00021 0.01406 0.01386 2.05411 R5 4.39164 -0.01255 0.00122 0.09599 0.09722 4.48886 R6 2.46743 0.00061 -0.00073 0.00200 0.00127 2.46870 R7 2.05117 -0.00083 -0.00014 -0.00609 -0.00623 2.04494 R8 2.09531 -0.01378 -0.00101 -0.07914 -0.08015 2.01516 R9 2.57618 0.04970 0.00128 0.02375 0.02502 2.60120 A1 2.19089 -0.00062 -0.00054 -0.11013 -0.11117 2.07972 A2 2.09912 0.00375 0.00055 0.01561 0.01566 2.11478 A3 1.99281 -0.00306 -0.00001 0.09597 0.09547 2.08827 A4 2.11419 0.00029 0.00017 -0.06565 -0.06694 2.04725 A5 1.70986 0.01363 0.00038 0.03693 0.03554 1.74540 A6 2.42658 -0.01274 -0.00046 0.00047 -0.00256 2.42402 A7 2.10406 0.00195 0.00031 0.02039 0.02056 2.12462 A8 2.20923 0.00559 -0.00022 -0.09872 -0.09907 2.11015 A9 1.94693 -0.00576 -0.00004 0.07282 0.07263 2.01956 A10 1.69152 0.04553 -0.00021 -0.04669 -0.04001 1.65151 A11 0.47400 -0.04430 0.00170 -0.06051 -0.05557 0.41844 A12 1.99985 0.01170 0.00075 -0.00574 -0.01257 1.98728 D1 3.00721 0.00218 -0.00004 0.04198 0.04319 3.05040 D2 0.08835 0.00015 -0.00027 0.13320 0.13168 0.22003 D3 -0.10330 -0.00090 -0.00002 -0.02004 -0.01881 -0.12211 D4 -3.02216 -0.00293 -0.00025 0.07118 0.06969 -2.95248 D5 -0.89608 -0.00281 0.00042 -0.18439 -0.18294 -1.07902 D6 3.06635 0.00816 0.00075 -0.38760 -0.38909 2.67727 D7 2.53806 -0.00998 -0.00009 -0.05098 -0.04883 2.48923 D8 0.21731 0.00099 0.00024 -0.25418 -0.25497 -0.03767 D9 -3.13854 0.01659 -0.00079 0.05779 0.05508 -3.08346 D10 -2.76245 -0.01136 0.00073 -0.06456 -0.06188 -2.82433 D11 0.25169 0.00795 -0.00109 0.07624 0.07319 0.32488 D12 0.62778 -0.02001 0.00043 -0.04612 -0.04377 0.58401 Item Value Threshold Converged? Maximum Force 0.049700 0.000450 NO RMS Force 0.016810 0.000300 NO Maximum Displacement 0.254459 0.001800 NO RMS Displacement 0.107808 0.001200 NO Predicted change in Energy=-7.462621D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818613 -0.567947 0.243249 2 6 0 0.377390 -0.117599 -0.179456 3 1 0 -1.574148 0.147757 0.552579 4 1 0 -1.047689 -1.626737 0.252512 5 1 0 1.140470 -0.859973 -0.398855 6 6 0 -0.797643 2.425096 -0.239220 7 6 0 0.233310 2.149644 0.514363 8 1 0 -1.211205 3.423524 -0.295129 9 1 0 -1.411813 1.647221 -0.632746 10 1 0 0.867239 0.973711 0.182616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346074 0.000000 3 H 1.085703 2.101140 0.000000 4 H 1.083327 2.120128 1.875107 0.000000 5 H 2.082206 1.086989 3.047933 2.408370 0.000000 6 C 3.031752 2.801709 2.533018 4.089214 3.817517 7 C 2.926661 2.375402 2.697391 3.996320 3.273332 8 H 4.046705 3.882855 3.403085 5.082497 4.887686 9 H 2.454837 2.553686 1.918266 3.411022 3.585370 10 H 2.285275 1.249802 2.603736 3.230195 1.942977 6 7 8 9 10 6 C 0.000000 7 C 1.306378 0.000000 8 H 1.082136 2.089179 0.000000 9 H 1.066376 2.067539 1.819197 0.000000 10 H 2.248621 1.376496 3.248038 2.512471 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436464 0.594921 -0.189893 2 6 0 1.056787 -0.606818 0.282956 3 1 0 0.679075 1.286966 -0.545118 4 1 0 2.478311 0.891780 -0.194973 5 1 0 1.842831 -1.308847 0.549102 6 6 0 -1.556931 0.401636 0.250272 7 6 0 -1.202662 -0.643264 -0.449230 8 1 0 -2.580731 0.751457 0.272123 9 1 0 -0.827147 1.082872 0.625089 10 1 0 0.005715 -1.183075 -0.070854 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7383696 4.6902084 4.0444782 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 68.9477448267 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.002815 0.002575 0.010518 Ang= -1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.224345156459 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0175 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023112765 0.016457322 -0.013725310 2 6 -0.000492299 -0.016200319 0.045571997 3 1 -0.005272447 -0.008781486 0.003429415 4 1 -0.006189220 0.003755422 -0.002871829 5 1 0.004000895 0.012053290 -0.009755381 6 6 0.001896198 0.014695239 0.028749401 7 6 -0.013889960 0.028451901 -0.010688898 8 1 -0.001785160 -0.001487405 -0.005664532 9 1 -0.008732530 0.001816160 -0.014687401 10 1 0.007351758 -0.050760123 -0.020357463 ------------------------------------------------------------------- Cartesian Forces: Max 0.050760123 RMS 0.017613734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051656191 RMS 0.016649951 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 ITU= 0 0 0 1 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82320. Iteration 1 RMS(Cart)= 0.08149272 RMS(Int)= 0.02159943 Iteration 2 RMS(Cart)= 0.01930468 RMS(Int)= 0.00045162 Iteration 3 RMS(Cart)= 0.00058701 RMS(Int)= 0.00031816 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00031816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54371 -0.01831 -0.00944 0.00000 -0.00944 2.53427 R2 2.05168 -0.00114 0.04621 0.00000 0.04621 2.09789 R3 2.04719 -0.00239 0.00727 0.00000 0.00727 2.05446 R4 2.05411 -0.00345 -0.01141 0.00000 -0.01141 2.04271 R5 4.48886 -0.01265 -0.08003 0.00000 -0.08003 4.40883 R6 2.46870 0.00513 -0.00104 0.00000 -0.00104 2.46766 R7 2.04494 -0.00040 0.00513 0.00000 0.00513 2.05007 R8 2.01516 0.00912 0.06598 0.00000 0.06598 2.08114 R9 2.60120 0.05166 -0.02060 0.00000 -0.02060 2.58060 A1 2.07972 0.01083 0.09151 0.00000 0.09159 2.17130 A2 2.11478 0.00003 -0.01289 0.00000 -0.01282 2.10196 A3 2.08827 -0.01092 -0.07859 0.00000 -0.07852 2.00976 A4 2.04725 0.00710 0.05510 0.00000 0.05533 2.10258 A5 1.74540 0.00955 -0.02925 0.00000 -0.02899 1.71641 A6 2.42402 -0.01223 0.00211 0.00000 0.00247 2.42648 A7 2.12462 -0.00028 -0.01692 0.00000 -0.01690 2.10772 A8 2.11015 0.01470 0.08156 0.00000 0.08158 2.19173 A9 2.01956 -0.01164 -0.05979 0.00000 -0.05977 1.95979 A10 1.65151 0.04632 0.03293 0.00000 0.03193 1.68345 A11 0.41844 -0.04118 0.04574 0.00000 0.04540 0.46384 A12 1.98728 0.00960 0.01035 0.00000 0.01149 1.99877 D1 3.05040 0.00170 -0.03555 0.00000 -0.03572 3.01467 D2 0.22003 -0.00510 -0.10840 0.00000 -0.10822 0.11181 D3 -0.12211 -0.00095 0.01548 0.00000 0.01531 -0.10680 D4 -2.95248 -0.00775 -0.05737 0.00000 -0.05719 -3.00967 D5 -1.07902 0.00410 0.15059 0.00000 0.15042 -0.92859 D6 2.67727 0.01641 0.32029 0.00000 0.32066 2.99793 D7 2.48923 -0.01355 0.04019 0.00000 0.03983 2.52906 D8 -0.03767 -0.00124 0.20989 0.00000 0.21006 0.17240 D9 -3.08346 0.01317 -0.04534 0.00000 -0.04512 -3.12857 D10 -2.82433 -0.00563 0.05094 0.00000 0.05071 -2.77362 D11 0.32488 0.00230 -0.06025 0.00000 -0.06002 0.26486 D12 0.58401 -0.01650 0.03603 0.00000 0.03580 0.61981 Item Value Threshold Converged? Maximum Force 0.051656 0.000450 NO RMS Force 0.016650 0.000300 NO Maximum Displacement 0.203603 0.001800 NO RMS Displacement 0.088844 0.001200 NO Predicted change in Energy=-1.548057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818801 -0.512342 0.220232 2 6 0 0.424053 -0.135149 -0.113731 3 1 0 -1.618559 0.183798 0.549209 4 1 0 -1.100227 -1.562236 0.198510 5 1 0 1.186626 -0.875031 -0.312518 6 6 0 -0.807481 2.375976 -0.217812 7 6 0 0.265579 2.115700 0.479313 8 1 0 -1.233617 3.373565 -0.228820 9 1 0 -1.488757 1.625988 -0.649345 10 1 0 0.948482 1.004429 0.074874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341079 0.000000 3 H 1.110157 2.171055 0.000000 4 H 1.087175 2.111280 1.854802 0.000000 5 H 2.106444 1.080953 3.119736 2.441946 0.000000 6 C 2.921369 2.798796 2.460044 3.970962 3.815034 7 C 2.854752 2.333053 2.699464 3.933381 3.227971 8 H 3.933700 3.882292 3.305771 4.956060 4.890312 9 H 2.403635 2.654681 1.879705 3.321834 3.677802 10 H 2.333456 1.268557 2.736445 3.286376 1.933690 6 7 8 9 10 6 C 0.000000 7 C 1.305827 0.000000 8 H 1.084849 2.081169 0.000000 9 H 1.101290 2.142751 1.815479 0.000000 10 H 2.247268 1.365595 3.235211 2.617435 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.362491 0.624116 -0.168695 2 6 0 1.080212 -0.624761 0.230204 3 1 0 0.610580 1.345143 -0.552358 4 1 0 2.385810 0.990660 -0.148391 5 1 0 1.875140 -1.312474 0.482393 6 6 0 -1.523200 0.402616 0.228950 7 6 0 -1.164731 -0.682871 -0.402242 8 1 0 -2.551821 0.746265 0.201757 9 1 0 -0.838462 1.165506 0.631408 10 1 0 -0.009882 -1.249696 0.055890 --------------------------------------------------------------------- Rotational constants (GHZ): 17.1996632 4.9607094 4.1351088 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.0613546810 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000497 0.000345 0.002173 Ang= -0.26 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.002332 -0.002237 -0.008350 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.219997875866 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 1.0172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016007197 0.009744006 -0.002981507 2 6 -0.007834539 0.000660890 0.028021862 3 1 0.008596946 -0.011141909 -0.004772381 4 1 -0.003478523 0.003670601 -0.001436581 5 1 0.003031602 0.008111167 -0.006552763 6 6 -0.008949209 0.007216350 0.018942284 7 6 -0.017391789 0.025720951 -0.010675108 8 1 -0.001187432 -0.001382656 -0.004376859 9 1 0.005976220 0.011530432 -0.004147967 10 1 0.005229527 -0.054129832 -0.012020980 ------------------------------------------------------------------- Cartesian Forces: Max 0.054129832 RMS 0.014665952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050224184 RMS 0.016603272 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 11 10 12 ITU= 0 0 0 0 1 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00243 0.01665 0.02348 0.03442 0.04405 Eigenvalues --- 0.05333 0.06215 0.06458 0.07392 0.07919 Eigenvalues --- 0.08922 0.10612 0.11439 0.20797 0.24802 Eigenvalues --- 0.25317 0.25844 0.27714 0.28836 0.34682 Eigenvalues --- 0.57833 0.79477 0.91712 54.29261 RFO step: Lambda=-2.39377196D-02 EMin= 2.43402614D-03 Quartic linear search produced a step of -0.00229. Iteration 1 RMS(Cart)= 0.10452342 RMS(Int)= 0.01774854 Iteration 2 RMS(Cart)= 0.01547281 RMS(Int)= 0.00382363 Iteration 3 RMS(Cart)= 0.00006396 RMS(Int)= 0.00382277 Iteration 4 RMS(Cart)= 0.00000151 RMS(Int)= 0.00382277 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00382277 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53427 -0.02251 0.00000 -0.04300 -0.04300 2.49127 R2 2.09789 -0.01459 0.00002 -0.03286 -0.03283 2.06506 R3 2.05446 -0.00262 0.00000 -0.01036 -0.01036 2.04410 R4 2.04271 -0.00221 -0.00001 -0.01752 -0.01753 2.02518 R5 4.40883 -0.01267 -0.00004 0.16233 0.16229 4.57113 R6 2.46766 0.00132 0.00000 0.00641 0.00641 2.47407 R7 2.05007 -0.00076 0.00000 -0.01995 -0.01995 2.03012 R8 2.08114 -0.00992 0.00003 -0.03664 -0.03660 2.04453 R9 2.58060 0.05022 -0.00001 0.30070 0.30069 2.88129 A1 2.17130 0.00128 0.00004 -0.04481 -0.04499 2.12632 A2 2.10196 0.00315 -0.00001 0.04355 0.04332 2.14529 A3 2.00976 -0.00438 -0.00004 0.00062 0.00036 2.01012 A4 2.10258 0.00160 0.00003 0.12251 0.12275 2.22533 A5 1.71641 0.01242 -0.00002 -0.04417 -0.04410 1.67231 A6 2.42648 -0.01238 0.00000 -0.07469 -0.07477 2.35171 A7 2.10772 0.00156 -0.00001 0.06544 0.06547 2.17318 A8 2.19173 0.00716 0.00004 -0.07086 -0.07079 2.12095 A9 1.95979 -0.00678 -0.00003 0.00327 0.00328 1.96307 A10 1.68345 0.04572 0.00002 0.04142 0.03415 1.71760 A11 0.46384 -0.04370 0.00002 -0.11204 -0.10239 0.36145 A12 1.99877 0.01117 0.00000 -0.11208 -0.10272 1.89605 D1 3.01467 0.00219 -0.00002 -0.07500 -0.07468 2.93999 D2 0.11181 -0.00082 -0.00005 -0.06776 -0.06814 0.04367 D3 -0.10680 -0.00093 0.00001 -0.03417 -0.03384 -0.14064 D4 -3.00967 -0.00395 -0.00003 -0.02693 -0.02729 -3.03696 D5 -0.92859 -0.00164 0.00007 -0.12380 -0.12676 -1.05535 D6 2.99793 0.00970 0.00016 0.10696 0.10954 3.10747 D7 2.52906 -0.01065 0.00002 -0.16577 -0.16817 2.36089 D8 0.17240 0.00069 0.00010 0.06499 0.06813 0.24052 D9 -3.12857 0.01594 -0.00002 0.03099 0.03835 -3.09022 D10 -2.77362 -0.01034 0.00003 0.01464 0.00727 -2.76635 D11 0.26486 0.00691 -0.00003 0.04066 0.04802 0.31288 D12 0.61981 -0.01937 0.00002 0.02431 0.01694 0.63675 Item Value Threshold Converged? Maximum Force 0.050224 0.000450 NO RMS Force 0.016603 0.000300 NO Maximum Displacement 0.275448 0.001800 NO RMS Displacement 0.108885 0.001200 NO Predicted change in Energy=-1.454011D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.795421 -0.554297 0.235370 2 6 0 0.422157 -0.184390 -0.109079 3 1 0 -1.522636 0.157072 0.634475 4 1 0 -1.130255 -1.582170 0.197643 5 1 0 1.254234 -0.817367 -0.344631 6 6 0 -0.812619 2.452655 -0.223603 7 6 0 0.177478 2.124973 0.567842 8 1 0 -1.234755 3.437988 -0.294485 9 1 0 -1.434504 1.701564 -0.692297 10 1 0 0.833620 0.858668 0.028678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318322 0.000000 3 H 1.092782 2.109903 0.000000 4 H 1.081694 2.111363 1.835688 0.000000 5 H 2.146321 1.071679 3.101481 2.562181 0.000000 6 C 3.041828 2.914069 2.551495 4.069172 3.870345 7 C 2.869766 2.418935 2.601434 3.948433 3.263338 8 H 4.051185 3.987651 3.422025 5.045305 4.930073 9 H 2.521487 2.710010 2.038025 3.415768 3.700702 10 H 2.166326 1.129712 2.532029 3.137363 1.767871 6 7 8 9 10 6 C 0.000000 7 C 1.309219 0.000000 8 H 1.074292 2.112349 0.000000 9 H 1.081921 2.089428 1.792575 0.000000 10 H 2.305330 1.524712 3.321972 2.524809 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391493 0.624691 -0.169941 2 6 0 1.144109 -0.602500 0.243310 3 1 0 0.615483 1.248641 -0.620127 4 1 0 2.378228 1.066941 -0.141101 5 1 0 1.855890 -1.348397 0.535716 6 6 0 -1.608495 0.353984 0.253736 7 6 0 -1.166084 -0.641270 -0.472759 8 1 0 -2.633419 0.674074 0.288039 9 1 0 -0.934290 1.077621 0.692313 10 1 0 0.151967 -1.128307 0.119089 --------------------------------------------------------------------- Rotational constants (GHZ): 17.6689891 4.6149603 3.9901543 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 68.8681715776 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.009885 0.002261 -0.008712 Ang= -1.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.203046986038 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0158 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006626136 -0.005196896 0.004631638 2 6 0.014768630 -0.002745510 0.012891742 3 1 -0.002369280 -0.006477038 -0.003475282 4 1 -0.002700577 0.000508673 -0.001071101 5 1 -0.000570480 -0.004795725 -0.008000986 6 6 0.000933227 -0.000903969 0.025516266 7 6 -0.015482042 0.035281056 -0.005880604 8 1 0.000048652 0.001805123 -0.004453048 9 1 -0.001098117 0.005376975 -0.009686445 10 1 0.013096122 -0.022852689 -0.010472177 ------------------------------------------------------------------- Cartesian Forces: Max 0.035281056 RMS 0.011198433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028318525 RMS 0.009344212 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 13 DE= -1.70D-02 DEPred=-1.45D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.07D-01 DXNew= 8.4853D-01 1.5212D+00 Trust test= 1.17D+00 RLast= 5.07D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00253 0.01784 0.02197 0.03322 0.04393 Eigenvalues --- 0.05322 0.06254 0.06454 0.07092 0.07762 Eigenvalues --- 0.08268 0.10173 0.11732 0.15060 0.24367 Eigenvalues --- 0.25260 0.25875 0.27508 0.28289 0.34051 Eigenvalues --- 0.63304 0.81693 1.05959 50.47122 RFO step: Lambda=-9.38531342D-03 EMin= 2.53217277D-03 Quartic linear search produced a step of 0.29523. Iteration 1 RMS(Cart)= 0.05661915 RMS(Int)= 0.01433845 Iteration 2 RMS(Cart)= 0.01330178 RMS(Int)= 0.00201418 Iteration 3 RMS(Cart)= 0.00003978 RMS(Int)= 0.00201379 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00201379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49127 0.01396 -0.01270 0.02982 0.01712 2.50839 R2 2.06506 -0.00391 -0.00969 -0.01068 -0.02037 2.04469 R3 2.04410 0.00039 -0.00306 -0.00520 -0.00826 2.03584 R4 2.02518 0.00415 -0.00517 0.02264 0.01746 2.04264 R5 4.57113 0.01672 0.04791 0.02917 0.07709 4.64821 R6 2.47407 -0.00522 0.00189 -0.00739 -0.00550 2.46857 R7 2.03012 0.00193 -0.00589 0.00365 -0.00224 2.02788 R8 2.04453 0.00109 -0.01081 0.04006 0.02925 2.07379 R9 2.88129 0.02832 0.08877 0.19333 0.28210 3.16339 A1 2.12632 0.00693 -0.01328 0.00270 -0.01221 2.11411 A2 2.14529 -0.00109 0.01279 0.00698 0.01814 2.16343 A3 2.01012 -0.00562 0.00011 -0.00385 -0.00537 2.00474 A4 2.22533 -0.01150 0.03624 -0.08984 -0.05440 2.17093 A5 1.67231 0.01603 -0.01302 -0.01850 -0.03197 1.64034 A6 2.35171 -0.00290 -0.02207 0.11987 0.09796 2.44967 A7 2.17318 -0.00182 0.01933 0.03648 0.05553 2.22871 A8 2.12095 0.01109 -0.02090 0.01425 -0.00693 2.11402 A9 1.96307 -0.00699 0.00097 -0.04145 -0.04076 1.92231 A10 1.71760 0.01973 0.01008 0.02526 0.03165 1.74925 A11 0.36145 -0.00217 -0.03023 -0.00394 -0.02891 0.33253 A12 1.89605 0.01578 -0.03033 -0.00110 -0.02684 1.86920 D1 2.93999 0.00570 -0.02205 0.17185 0.14843 3.08843 D2 0.04367 -0.00062 -0.02012 0.10666 0.08785 0.13152 D3 -0.14064 0.00139 -0.00999 0.05077 0.03948 -0.10116 D4 -3.03696 -0.00493 -0.00806 -0.01441 -0.02111 -3.05807 D5 -1.05535 -0.00065 -0.03742 -0.01088 -0.04832 -1.10368 D6 3.10747 0.00551 0.03234 0.06300 0.09748 -3.07824 D7 2.36089 -0.00609 -0.04965 -0.03136 -0.08315 2.27774 D8 0.24052 0.00007 0.02011 0.04252 0.06265 0.30318 D9 -3.09022 0.00318 0.01132 0.03816 0.05290 -3.03732 D10 -2.76635 0.00431 0.00215 0.04973 0.04850 -2.71784 D11 0.31288 -0.00717 0.01418 -0.00175 0.01580 0.32868 D12 0.63675 -0.00604 0.00500 0.00982 0.01140 0.64815 Item Value Threshold Converged? Maximum Force 0.028319 0.000450 NO RMS Force 0.009344 0.000300 NO Maximum Displacement 0.164292 0.001800 NO RMS Displacement 0.061906 0.001200 NO Predicted change in Energy=-7.187353D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.764306 -0.566539 0.267247 2 6 0 0.458257 -0.188066 -0.084957 3 1 0 -1.503572 0.156348 0.586067 4 1 0 -1.115670 -1.583952 0.222120 5 1 0 1.250478 -0.867637 -0.365951 6 6 0 -0.829692 2.500138 -0.195316 7 6 0 0.125391 2.144311 0.621783 8 1 0 -1.253903 3.477552 -0.322859 9 1 0 -1.446284 1.750813 -0.707775 10 1 0 0.836599 0.771729 -0.020445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327384 0.000000 3 H 1.082001 2.101825 0.000000 4 H 1.077322 2.126039 1.819771 0.000000 5 H 2.133296 1.080920 3.088637 2.541179 0.000000 6 C 3.102055 2.982857 2.560864 4.115316 3.962087 7 C 2.875059 2.459728 2.570369 3.949671 3.363520 8 H 4.116139 4.052758 3.452373 5.092635 5.015421 9 H 2.604973 2.788267 2.054173 3.477739 3.774341 10 H 2.106330 1.033688 2.494585 3.069108 1.725744 6 7 8 9 10 6 C 0.000000 7 C 1.306311 0.000000 8 H 1.073108 2.138301 0.000000 9 H 1.097400 2.095883 1.779550 0.000000 10 H 2.407178 1.673993 3.432657 2.577321 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398826 0.631985 -0.181554 2 6 0 1.177155 -0.606977 0.240091 3 1 0 0.590922 1.250658 -0.549335 4 1 0 2.361127 1.115296 -0.149812 5 1 0 1.949576 -1.285919 0.572946 6 6 0 -1.657023 0.322911 0.253195 7 6 0 -1.167656 -0.623384 -0.502777 8 1 0 -2.683116 0.622470 0.347848 9 1 0 -1.002102 1.060875 0.733585 10 1 0 0.275778 -1.110588 0.191041 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7311933 4.4422484 3.8901210 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 68.6029861493 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.006072 0.000080 -0.007853 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.196227794991 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0153 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000231777 -0.001086663 -0.005033636 2 6 -0.005084003 -0.041171699 0.005304440 3 1 -0.005018007 -0.003715548 0.002369914 4 1 -0.000828707 -0.001514498 0.001069337 5 1 -0.000422966 -0.003543114 -0.003613181 6 6 -0.003141667 -0.008265846 0.017942051 7 6 -0.013304032 0.032143126 -0.004492708 8 1 0.001911298 0.001669644 -0.002657169 9 1 0.003723726 0.008267857 -0.004492073 10 1 0.022396135 0.017216741 -0.006396975 ------------------------------------------------------------------- Cartesian Forces: Max 0.041171699 RMS 0.012159332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046793733 RMS 0.014773435 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -6.82D-03 DEPred=-7.19D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 4.11D-01 DXNew= 1.4270D+00 1.2329D+00 Trust test= 9.49D-01 RLast= 4.11D-01 DXMaxT set to 1.23D+00 ITU= 1 1 0 0 0 0 1 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00284 0.01476 0.02116 0.02907 0.04988 Eigenvalues --- 0.05347 0.05675 0.06411 0.06739 0.07658 Eigenvalues --- 0.08251 0.10317 0.11736 0.12290 0.24690 Eigenvalues --- 0.25583 0.25850 0.28169 0.29727 0.34658 Eigenvalues --- 0.80571 0.85956 1.23329 48.64238 RFO step: Lambda=-1.74600468D-02 EMin= 2.83597272D-03 Quartic linear search produced a step of 0.09720. Iteration 1 RMS(Cart)= 0.16144875 RMS(Int)= 0.02460879 Iteration 2 RMS(Cart)= 0.02935255 RMS(Int)= 0.00446515 Iteration 3 RMS(Cart)= 0.00052657 RMS(Int)= 0.00444403 Iteration 4 RMS(Cart)= 0.00000344 RMS(Int)= 0.00444403 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00444403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50839 0.00698 0.00166 -0.01758 -0.01591 2.49248 R2 2.04469 0.00164 -0.00198 -0.03263 -0.03461 2.01008 R3 2.03584 0.00166 -0.00080 0.00404 0.00324 2.03908 R4 2.04264 0.00286 0.00170 0.00942 0.01112 2.05376 R5 4.64821 0.04679 0.00749 0.14450 0.15199 4.80020 R6 2.46857 -0.00812 -0.00053 -0.00714 -0.00768 2.46089 R7 2.02788 0.00108 -0.00022 0.00274 0.00252 2.03040 R8 2.07379 -0.00564 0.00284 -0.02013 -0.01728 2.05650 R9 3.16339 -0.00215 0.02742 0.26830 0.29572 3.45911 A1 2.11411 0.00827 -0.00119 0.04233 0.04007 2.15418 A2 2.16343 -0.00341 0.00176 0.00226 0.00296 2.16639 A3 2.00474 -0.00478 -0.00052 -0.04101 -0.04260 1.96214 A4 2.17093 -0.01004 -0.00529 0.01168 0.00580 2.17674 A5 1.64034 0.01411 -0.00311 -0.07412 -0.07764 1.56270 A6 2.44967 -0.00353 0.00952 0.07070 0.08017 2.52984 A7 2.22871 -0.00363 0.00540 0.04661 0.04739 2.27610 A8 2.11402 0.00894 -0.00067 -0.00013 -0.00543 2.10859 A9 1.92231 -0.00386 -0.00396 -0.01564 -0.02423 1.89808 A10 1.74925 0.00374 0.00308 0.09184 0.10947 1.85872 A11 0.33253 0.04417 -0.00281 0.07542 0.07963 0.41216 A12 1.86920 0.01704 -0.00261 0.01231 -0.00528 1.86392 D1 3.08843 0.00013 0.01443 -0.06778 -0.05424 3.03419 D2 0.13152 -0.00224 0.00854 -0.10953 -0.10008 0.03144 D3 -0.10116 0.00209 0.00384 0.02655 0.02948 -0.07168 D4 -3.05807 -0.00028 -0.00205 -0.01519 -0.01636 -3.07443 D5 -1.10368 -0.00043 -0.00470 -0.17640 -0.17737 -1.28105 D6 -3.07824 0.00188 0.00947 0.14437 0.15142 -2.92681 D7 2.27774 -0.00290 -0.00808 -0.21213 -0.21779 2.05995 D8 0.30318 -0.00059 0.00609 0.10864 0.11100 0.41418 D9 -3.03732 -0.01906 0.00514 -0.00329 0.00563 -3.03169 D10 -2.71784 0.02531 0.00471 0.11554 0.11659 -2.60125 D11 0.32868 -0.02759 0.00154 -0.18932 -0.18411 0.14456 D12 0.64815 0.01678 0.00111 -0.07048 -0.07315 0.57500 Item Value Threshold Converged? Maximum Force 0.046794 0.000450 NO RMS Force 0.014773 0.000300 NO Maximum Displacement 0.469147 0.001800 NO RMS Displacement 0.175400 0.001200 NO Predicted change in Energy=-1.151939D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742771 -0.637192 0.322520 2 6 0 0.461902 -0.263326 -0.063033 3 1 0 -1.461670 0.032480 0.730142 4 1 0 -1.099716 -1.654995 0.291115 5 1 0 1.244637 -0.941516 -0.392464 6 6 0 -0.881920 2.601396 -0.182938 7 6 0 -0.054332 2.106376 0.692223 8 1 0 -1.274628 3.596246 -0.285290 9 1 0 -1.318126 1.971840 -0.956036 10 1 0 0.883922 0.783387 -0.156325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.318963 0.000000 3 H 1.063688 2.101608 0.000000 4 H 1.079036 2.121512 1.780822 0.000000 5 H 2.133918 1.086803 3.087557 2.544076 0.000000 6 C 3.280748 3.166522 2.787321 4.288243 4.137435 7 C 2.852682 2.540157 2.506608 3.924491 3.486188 8 H 4.309791 4.238069 3.710325 5.285676 5.191287 9 H 2.961890 2.993647 2.573893 3.841488 3.920843 10 H 2.212119 1.132437 2.617535 3.175017 1.777967 6 7 8 9 10 6 C 0.000000 7 C 1.302249 0.000000 8 H 1.074440 2.159714 0.000000 9 H 1.088254 2.081354 1.757978 0.000000 10 H 2.534574 1.830480 3.547978 2.626971 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.443261 0.648191 -0.136847 2 6 0 1.262326 -0.611684 0.209047 3 1 0 0.675854 1.258680 -0.548942 4 1 0 2.387176 1.166063 -0.065077 5 1 0 2.050788 -1.281556 0.541821 6 6 0 -1.786712 0.240759 0.268837 7 6 0 -1.138359 -0.469938 -0.608887 8 1 0 -2.835064 0.462166 0.348576 9 1 0 -1.259033 0.752603 1.071250 10 1 0 0.297190 -1.201922 0.259476 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2862655 4.0070868 3.6631845 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 67.7046194913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998340 -0.056266 0.007207 -0.009931 Ang= -6.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.187359432633 A.U. after 14 cycles NFock= 13 Conv=0.91D-08 -V/T= 1.0147 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000640794 -0.004109226 0.001271327 2 6 0.021936938 0.007064533 -0.012363634 3 1 -0.009839145 0.005724935 0.001766202 4 1 0.001374173 -0.002749972 0.001337219 5 1 -0.003296603 -0.001351175 -0.000427489 6 6 0.003647787 -0.009183506 0.005162380 7 6 -0.009843892 0.022699349 0.000026035 8 1 0.001205716 0.000510442 0.001814175 9 1 -0.000966970 0.003340880 -0.001838562 10 1 -0.004858799 -0.021946260 0.003252346 ------------------------------------------------------------------- Cartesian Forces: Max 0.022699349 RMS 0.008431073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031319358 RMS 0.008942411 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -8.87D-03 DEPred=-1.15D-02 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 5.75D-01 DXNew= 2.0735D+00 1.7253D+00 Trust test= 7.70D-01 RLast= 5.75D-01 DXMaxT set to 1.73D+00 ITU= 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00304 0.01259 0.02564 0.03652 0.04777 Eigenvalues --- 0.05123 0.05597 0.06523 0.06905 0.07694 Eigenvalues --- 0.08588 0.09971 0.11686 0.12357 0.24692 Eigenvalues --- 0.25608 0.25921 0.28302 0.29599 0.35099 Eigenvalues --- 0.80603 0.90597 1.35288 46.25128 RFO step: Lambda=-9.89753048D-03 EMin= 3.03782936D-03 Quartic linear search produced a step of -0.09049. Iteration 1 RMS(Cart)= 0.08935856 RMS(Int)= 0.02675769 Iteration 2 RMS(Cart)= 0.03979229 RMS(Int)= 0.00126091 Iteration 3 RMS(Cart)= 0.00020788 RMS(Int)= 0.00125093 Iteration 4 RMS(Cart)= 0.00000088 RMS(Int)= 0.00125093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49248 0.00875 0.00144 -0.02471 -0.02327 2.46921 R2 2.01008 0.01093 0.00313 0.02719 0.03032 2.04040 R3 2.03908 0.00210 -0.00029 0.01657 0.01628 2.05536 R4 2.05376 -0.00140 -0.00101 -0.00053 -0.00153 2.05223 R5 4.80020 0.00043 -0.01375 0.37528 0.36153 5.16173 R6 2.46089 -0.00795 0.00069 -0.02058 -0.01988 2.44101 R7 2.03040 -0.00014 -0.00023 0.00565 0.00542 2.03582 R8 2.05650 -0.00024 0.00156 -0.02185 -0.02029 2.03621 R9 3.45911 0.01186 -0.02676 0.21301 0.18625 3.64535 A1 2.15418 0.00403 -0.00363 0.06827 0.06464 2.21883 A2 2.16639 -0.00356 -0.00027 -0.02088 -0.02115 2.14523 A3 1.96214 -0.00045 0.00386 -0.04832 -0.04447 1.91767 A4 2.17674 -0.00301 -0.00053 0.01019 0.01011 2.18685 A5 1.56270 -0.00015 0.00703 -0.10476 -0.09754 1.46516 A6 2.52984 0.00285 -0.00726 0.09224 0.08455 2.61439 A7 2.27610 -0.00560 -0.00429 -0.00413 -0.00828 2.26782 A8 2.10859 0.00669 0.00049 0.01431 0.01494 2.12353 A9 1.89808 -0.00107 0.00219 -0.00864 -0.00631 1.89177 A10 1.85872 0.00518 -0.00991 -0.02700 -0.04110 1.81762 A11 0.41216 -0.03132 -0.00721 -0.08982 -0.09835 0.31382 A12 1.86392 0.00652 0.00048 -0.06993 -0.06516 1.79877 D1 3.03419 0.00184 0.00491 -0.00291 0.00325 3.03744 D2 0.03144 0.00299 0.00906 -0.00006 0.00775 0.03919 D3 -0.07168 0.00121 -0.00267 0.03288 0.03147 -0.04022 D4 -3.07443 0.00236 0.00148 0.03573 0.03596 -3.03847 D5 -1.28105 -0.00213 0.01605 -0.16162 -0.14702 -1.42807 D6 -2.92681 -0.00274 -0.01370 -0.03692 -0.05070 -2.97752 D7 2.05995 0.00077 0.01971 -0.13236 -0.11256 1.94738 D8 0.41418 0.00017 -0.01004 -0.00765 -0.01624 0.39794 D9 -3.03169 0.01600 -0.00051 0.09869 0.09733 -2.93436 D10 -2.60125 -0.01601 -0.01055 -0.00103 -0.01073 -2.61199 D11 0.14456 0.01504 0.01666 0.03431 0.05012 0.19469 D12 0.57500 -0.01697 0.00662 -0.06541 -0.05794 0.51706 Item Value Threshold Converged? Maximum Force 0.031319 0.000450 NO RMS Force 0.008942 0.000300 NO Maximum Displacement 0.239918 0.001800 NO RMS Displacement 0.107112 0.001200 NO Predicted change in Energy=-6.119377D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686551 -0.651779 0.322970 2 6 0 0.497926 -0.322111 -0.119368 3 1 0 -1.422854 0.002974 0.764529 4 1 0 -1.045700 -1.678247 0.341996 5 1 0 1.251408 -1.018850 -0.474615 6 6 0 -0.904397 2.658374 -0.180680 7 6 0 -0.180726 2.169383 0.771028 8 1 0 -1.245437 3.667546 -0.341487 9 1 0 -1.263334 2.045101 -0.990682 10 1 0 0.756963 0.722305 -0.093778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.306648 0.000000 3 H 1.079731 2.139241 0.000000 4 H 1.087652 2.105883 1.774058 0.000000 5 H 2.127572 1.085992 3.119500 2.525542 0.000000 6 C 3.355330 3.294475 2.865898 4.370290 4.272689 7 C 2.900960 2.731468 2.497249 3.966926 3.710453 8 H 4.405727 4.359589 3.831950 5.393009 5.311709 9 H 3.054754 3.076511 2.697499 3.960646 3.997255 10 H 2.036055 1.076365 2.450660 3.033504 1.849630 6 7 8 9 10 6 C 0.000000 7 C 1.291728 0.000000 8 H 1.077309 2.148439 0.000000 9 H 1.077517 2.071499 1.747598 0.000000 10 H 2.552652 1.929038 3.570071 2.576010 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457134 0.639034 -0.097450 2 6 0 1.355050 -0.631330 0.190793 3 1 0 0.678614 1.287161 -0.471157 4 1 0 2.396215 1.184666 -0.039158 5 1 0 2.179002 -1.277748 0.478241 6 6 0 -1.838951 0.166376 0.315658 7 6 0 -1.210355 -0.330493 -0.697529 8 1 0 -2.896383 0.289006 0.481165 9 1 0 -1.314423 0.532726 1.182665 10 1 0 0.379709 -1.077335 0.099409 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6021518 3.6990440 3.4932554 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 67.3318600697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998397 -0.056177 -0.003679 -0.005783 Ang= -6.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.184546008250 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0144 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029726699 -0.025828867 0.012535408 2 6 0.018574604 0.004086179 -0.005360479 3 1 -0.000323269 0.003300286 -0.002158165 4 1 -0.000214576 -0.000400459 -0.000413409 5 1 -0.002091909 0.004299548 -0.001188951 6 6 -0.000204631 0.000967087 -0.000352585 7 6 -0.001846172 0.012728871 0.007926706 8 1 0.000213770 0.000268406 0.001679588 9 1 -0.003476191 -0.000495559 -0.005495641 10 1 0.019095072 0.001074507 -0.007172472 ------------------------------------------------------------------- Cartesian Forces: Max 0.029726699 RMS 0.009713832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036592870 RMS 0.011207740 Search for a local minimum. Step number 16 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -2.81D-03 DEPred=-6.12D-03 R= 4.60D-01 Trust test= 4.60D-01 RLast= 5.12D-01 DXMaxT set to 1.73D+00 ITU= 0 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00311 0.01467 0.02140 0.04083 0.04654 Eigenvalues --- 0.05112 0.05655 0.06585 0.07438 0.07751 Eigenvalues --- 0.08556 0.10153 0.11907 0.15821 0.24967 Eigenvalues --- 0.25717 0.25822 0.28272 0.29753 0.34104 Eigenvalues --- 0.81639 0.85554 1.68997 45.37261 RFO step: Lambda=-6.63610098D-03 EMin= 3.11165544D-03 Quartic linear search produced a step of -0.30401. Iteration 1 RMS(Cart)= 0.06951200 RMS(Int)= 0.00333717 Iteration 2 RMS(Cart)= 0.00339117 RMS(Int)= 0.00030796 Iteration 3 RMS(Cart)= 0.00001664 RMS(Int)= 0.00030754 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.46921 0.03659 0.00708 0.03958 0.04665 2.51586 R2 2.04040 0.00134 -0.00922 0.03383 0.02461 2.06501 R3 2.05536 0.00044 -0.00495 0.00084 -0.00411 2.05125 R4 2.05223 -0.00382 0.00047 -0.00925 -0.00878 2.04344 R5 5.16173 0.00873 -0.10991 0.11680 0.00689 5.16862 R6 2.44101 0.00529 0.00604 -0.01140 -0.00536 2.43565 R7 2.03582 -0.00007 -0.00165 0.00994 0.00829 2.04411 R8 2.03621 0.00557 0.00617 0.00461 0.01078 2.04699 R9 3.64535 0.01169 -0.05662 0.25493 0.19831 3.84366 A1 2.21883 -0.00344 -0.01965 -0.02146 -0.04179 2.17703 A2 2.14523 0.00167 0.00643 -0.01099 -0.00523 2.14000 A3 1.91767 0.00188 0.01352 0.03557 0.04841 1.96608 A4 2.18685 -0.00897 -0.00307 -0.03490 -0.03807 2.14878 A5 1.46516 0.02088 0.02965 -0.01257 0.01703 1.48219 A6 2.61439 -0.01194 -0.02570 0.04519 0.01958 2.63397 A7 2.26782 -0.00444 0.00252 -0.05091 -0.04848 2.21934 A8 2.12353 0.00567 -0.00454 0.06137 0.05674 2.18027 A9 1.89177 -0.00122 0.00192 -0.01091 -0.00908 1.88269 A10 1.81762 0.00393 0.01249 -0.01115 0.00210 1.81972 A11 0.31382 0.02910 0.02990 0.00390 0.03395 0.34777 A12 1.79877 0.00127 0.01981 -0.01549 0.00354 1.80230 D1 3.03744 0.00160 -0.00099 0.12644 0.12518 -3.12056 D2 0.03919 0.00264 -0.00236 0.12868 0.12659 0.16577 D3 -0.04022 -0.00083 -0.00957 0.05677 0.04694 0.00672 D4 -3.03847 0.00020 -0.01093 0.05901 0.04834 -2.99013 D5 -1.42807 0.00048 0.04470 -0.10344 -0.05846 -1.48653 D6 -2.97752 -0.00078 0.01541 -0.08869 -0.07326 -3.05078 D7 1.94738 -0.00119 0.03422 -0.07536 -0.04116 1.90622 D8 0.39794 -0.00245 0.00494 -0.06061 -0.05596 0.34198 D9 -2.93436 -0.01555 -0.02959 0.03558 0.00610 -2.92826 D10 -2.61199 0.01451 0.00326 0.03829 0.04144 -2.57055 D11 0.19469 -0.01494 -0.01524 -0.01698 -0.03211 0.16258 D12 0.51706 0.01513 0.01761 -0.01427 0.00323 0.52029 Item Value Threshold Converged? Maximum Force 0.036593 0.000450 NO RMS Force 0.011208 0.000300 NO Maximum Displacement 0.168442 0.001800 NO RMS Displacement 0.070209 0.001200 NO Predicted change in Energy=-4.433639D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.698288 -0.693303 0.358017 2 6 0 0.484770 -0.314079 -0.120538 3 1 0 -1.473455 -0.010690 0.714768 4 1 0 -0.997326 -1.734878 0.420912 5 1 0 1.226117 -1.012109 -0.484492 6 6 0 -0.918882 2.670030 -0.183006 7 6 0 -0.220505 2.170927 0.778456 8 1 0 -1.229428 3.699698 -0.298810 9 1 0 -1.261803 2.119816 -1.050781 10 1 0 0.846099 0.699284 -0.134613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331335 0.000000 3 H 1.092756 2.150448 0.000000 4 H 1.085476 2.123311 1.812698 0.000000 5 H 2.124804 1.081344 3.119095 2.507160 0.000000 6 C 3.413704 3.298340 2.880938 4.446806 4.272009 7 C 2.934085 2.735115 2.516623 3.998325 3.717455 8 H 4.473476 4.368142 3.854072 5.486938 5.316512 9 H 3.196232 3.136832 2.775070 4.134549 4.039725 10 H 2.137081 1.075946 2.570183 3.103542 1.787651 6 7 8 9 10 6 C 0.000000 7 C 1.288892 0.000000 8 H 1.081696 2.124986 0.000000 9 H 1.083219 2.105474 1.750011 0.000000 10 H 2.646004 2.033980 3.652021 2.701948 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497440 0.650848 -0.073404 2 6 0 1.340928 -0.649220 0.166972 3 1 0 0.686750 1.340048 -0.322199 4 1 0 2.464335 1.142035 -0.027479 5 1 0 2.160206 -1.304264 0.429659 6 6 0 -1.855913 0.147987 0.320964 7 6 0 -1.216024 -0.257846 -0.721669 8 1 0 -2.927726 0.237884 0.435869 9 1 0 -1.396584 0.420080 1.263485 10 1 0 0.414432 -1.186397 0.063494 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3412054 3.6226437 3.4296362 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 66.9560415970 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999484 -0.031942 0.002106 0.002669 Ang= -3.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.180230353999 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 1.0141 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000318467 0.000539318 -0.002801224 2 6 -0.004963995 -0.008912326 0.005989468 3 1 0.004983126 -0.003544574 -0.000591649 4 1 -0.000456268 0.001765641 -0.000729009 5 1 0.000222967 -0.000636677 -0.000497973 6 6 -0.001479760 0.003563448 -0.006640936 7 6 0.000113308 0.006241411 0.008753786 8 1 -0.000834695 -0.000710855 0.001135092 9 1 -0.001521503 0.000606549 -0.000463392 10 1 0.003618353 0.001088065 -0.004154164 ------------------------------------------------------------------- Cartesian Forces: Max 0.008912326 RMS 0.003660590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009378784 RMS 0.003637363 Search for a local minimum. Step number 17 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -4.32D-03 DEPred=-4.43D-03 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 2.9016D+00 9.8667D-01 Trust test= 9.73D-01 RLast= 3.29D-01 DXMaxT set to 1.73D+00 ITU= 1 0 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.01240 0.02696 0.04267 0.04484 Eigenvalues --- 0.05112 0.05645 0.06588 0.07541 0.07767 Eigenvalues --- 0.08632 0.10070 0.11957 0.15156 0.25041 Eigenvalues --- 0.25752 0.25845 0.28188 0.29873 0.35074 Eigenvalues --- 0.80977 0.91705 1.53355 45.49911 RFO step: Lambda=-2.63169794D-03 EMin= 3.14881442D-03 Quartic linear search produced a step of 0.05572. Iteration 1 RMS(Cart)= 0.06743533 RMS(Int)= 0.00426717 Iteration 2 RMS(Cart)= 0.00487544 RMS(Int)= 0.00068976 Iteration 3 RMS(Cart)= 0.00000879 RMS(Int)= 0.00068971 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51586 -0.00543 0.00260 -0.00520 -0.00260 2.51326 R2 2.06501 -0.00594 0.00137 -0.01493 -0.01356 2.05145 R3 2.05125 -0.00161 -0.00023 -0.00660 -0.00682 2.04443 R4 2.04344 0.00073 -0.00049 -0.00126 -0.00175 2.04170 R5 5.16862 0.00938 0.00038 0.15413 0.15451 5.32313 R6 2.43565 0.00787 -0.00030 0.00283 0.00254 2.43819 R7 2.04411 -0.00056 0.00046 -0.00219 -0.00173 2.04238 R8 2.04699 0.00054 0.00060 -0.00054 0.00006 2.04705 R9 3.84366 0.00298 0.01105 0.20960 0.22065 4.06432 A1 2.17703 -0.00082 -0.00233 -0.01193 -0.01432 2.16271 A2 2.14000 0.00103 -0.00029 0.01448 0.01413 2.15412 A3 1.96608 -0.00021 0.00270 -0.00236 0.00027 1.96635 A4 2.14878 -0.00235 -0.00212 0.00435 0.00189 2.15067 A5 1.48219 0.00399 0.00095 -0.03881 -0.03812 1.44407 A6 2.63397 -0.00129 0.00109 0.04096 0.04202 2.67600 A7 2.21934 -0.00146 -0.00270 -0.00612 -0.00884 2.21050 A8 2.18027 0.00213 0.00316 0.01080 0.01394 2.19421 A9 1.88269 -0.00060 -0.00051 -0.00485 -0.00537 1.87732 A10 1.81972 0.00278 0.00012 0.02386 0.02470 1.84441 A11 0.34777 0.00836 0.00189 0.00738 0.01175 0.35952 A12 1.80230 0.00126 0.00020 -0.03528 -0.03566 1.76665 D1 -3.12056 -0.00063 0.00698 -0.00893 -0.00245 -3.12301 D2 0.16577 -0.00197 0.00705 -0.03932 -0.03178 0.13399 D3 0.00672 -0.00015 0.00262 0.00927 0.01140 0.01812 D4 -2.99013 -0.00148 0.00269 -0.02112 -0.01794 -3.00806 D5 -1.48653 0.00121 -0.00326 -0.07237 -0.07514 -1.56166 D6 -3.05078 0.00287 -0.00408 0.09543 0.09140 -2.95938 D7 1.90622 -0.00134 -0.00229 -0.10770 -0.11005 1.79617 D8 0.34198 0.00032 -0.00312 0.06010 0.05649 0.39846 D9 -2.92826 -0.00553 0.00034 0.00813 0.00980 -2.91847 D10 -2.57055 0.00320 0.00231 0.01222 0.01320 -2.55735 D11 0.16258 -0.00359 -0.00179 0.00300 0.00254 0.16512 D12 0.52029 0.00514 0.00018 0.00710 0.00595 0.52624 Item Value Threshold Converged? Maximum Force 0.009379 0.000450 NO RMS Force 0.003637 0.000300 NO Maximum Displacement 0.177955 0.001800 NO RMS Displacement 0.069025 0.001200 NO Predicted change in Energy=-1.465776D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.680590 -0.727965 0.374439 2 6 0 0.504298 -0.360675 -0.105069 3 1 0 -1.430757 -0.030851 0.734674 4 1 0 -1.000632 -1.758877 0.446720 5 1 0 1.236344 -1.063280 -0.476232 6 6 0 -0.943981 2.714943 -0.187129 7 6 0 -0.314675 2.177111 0.802525 8 1 0 -1.233781 3.751960 -0.280417 9 1 0 -1.233152 2.211214 -1.101496 10 1 0 0.854225 0.681116 -0.208102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329958 0.000000 3 H 1.085582 2.135039 0.000000 4 H 1.081865 2.127029 1.803885 0.000000 5 H 2.123844 1.080419 3.105742 2.517887 0.000000 6 C 3.498335 3.400540 2.937015 4.518854 4.371768 7 C 2.959158 2.816878 2.474943 4.011127 3.813268 8 H 4.561204 4.468270 3.921590 5.563489 5.415385 9 H 3.335038 3.259787 2.904724 4.267629 4.148695 10 H 2.163451 1.103810 2.572328 3.134144 1.805776 6 7 8 9 10 6 C 0.000000 7 C 1.290234 0.000000 8 H 1.080783 2.120771 0.000000 9 H 1.083250 2.114251 1.745873 0.000000 10 H 2.714854 2.150743 3.714173 2.737972 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523248 0.655315 -0.010214 2 6 0 1.397400 -0.664180 0.098788 3 1 0 0.694559 1.328680 -0.206028 4 1 0 2.467605 1.173969 0.087868 5 1 0 2.227502 -1.322542 0.310441 6 6 0 -1.911350 0.085228 0.331671 7 6 0 -1.234743 -0.124150 -0.746785 8 1 0 -2.987538 0.132770 0.419135 9 1 0 -1.497353 0.195536 1.326593 10 1 0 0.447893 -1.221689 0.021225 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4971004 3.4471523 3.2876074 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 66.5363810269 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998232 -0.059322 0.001431 -0.003302 Ang= -6.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.178700972416 A.U. after 14 cycles NFock= 13 Conv=0.56D-08 -V/T= 1.0140 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003269321 0.002737772 -0.001619461 2 6 -0.001419479 0.003908632 -0.003198065 3 1 0.001040365 -0.001565274 -0.000002238 4 1 0.000478130 0.000079875 0.000259605 5 1 0.000997305 -0.000579086 0.000942620 6 6 0.001083244 0.002012876 -0.005031896 7 6 -0.000870204 0.004399299 0.005822664 8 1 -0.001199468 0.000029461 0.000892499 9 1 -0.001355322 0.000213123 0.000307347 10 1 -0.002023893 -0.011236679 0.001626925 ------------------------------------------------------------------- Cartesian Forces: Max 0.011236679 RMS 0.003034020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019503837 RMS 0.005154041 Search for a local minimum. Step number 18 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 DE= -1.53D-03 DEPred=-1.47D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.31D-01 DXNew= 2.9016D+00 9.9426D-01 Trust test= 1.04D+00 RLast= 3.31D-01 DXMaxT set to 1.73D+00 ITU= 1 1 0 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00306 0.00749 0.03140 0.03609 0.04435 Eigenvalues --- 0.05249 0.05891 0.06578 0.07243 0.07758 Eigenvalues --- 0.08584 0.10874 0.11976 0.17082 0.25311 Eigenvalues --- 0.25755 0.25853 0.27945 0.30205 0.35005 Eigenvalues --- 0.79461 0.91777 2.27368 44.81988 RFO step: Lambda=-2.07902420D-03 EMin= 3.06318806D-03 Quartic linear search produced a step of 0.07525. Iteration 1 RMS(Cart)= 0.07052487 RMS(Int)= 0.01083070 Iteration 2 RMS(Cart)= 0.01018177 RMS(Int)= 0.00012906 Iteration 3 RMS(Cart)= 0.00002516 RMS(Int)= 0.00012621 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51326 -0.00510 -0.00020 0.01000 0.00980 2.52306 R2 2.05145 -0.00172 -0.00102 -0.00656 -0.00758 2.04387 R3 2.04443 -0.00020 -0.00051 -0.00633 -0.00684 2.03759 R4 2.04170 0.00073 -0.00013 0.00090 0.00077 2.04247 R5 5.32313 -0.00169 0.01163 0.18753 0.19916 5.52229 R6 2.43819 0.00460 0.00019 0.00383 0.00402 2.44221 R7 2.04238 0.00027 -0.00013 0.00243 0.00230 2.04469 R8 2.04705 0.00000 0.00000 -0.00370 -0.00369 2.04335 R9 4.06432 0.00595 0.01660 0.24423 0.26083 4.32515 A1 2.16271 0.00097 -0.00108 -0.03579 -0.03723 2.12548 A2 2.15412 -0.00078 0.00106 0.01149 0.01220 2.16632 A3 1.96635 -0.00019 0.00002 0.02432 0.02398 1.99033 A4 2.15067 -0.00055 0.00014 -0.01084 -0.01076 2.13991 A5 1.44407 0.00127 -0.00287 -0.02039 -0.02330 1.42077 A6 2.67600 -0.00090 0.00316 0.03241 0.03558 2.71158 A7 2.21050 -0.00083 -0.00067 -0.02414 -0.02481 2.18569 A8 2.19421 0.00110 0.00105 0.02331 0.02435 2.21857 A9 1.87732 -0.00019 -0.00040 0.00055 0.00014 1.87746 A10 1.84441 -0.00068 0.00186 -0.02624 -0.02453 1.81988 A11 0.35952 -0.01950 0.00088 -0.02460 -0.02363 0.33588 A12 1.76665 0.00482 -0.00268 -0.02438 -0.02690 1.73975 D1 -3.12301 -0.00085 -0.00018 -0.05485 -0.05515 3.10503 D2 0.13399 0.00002 -0.00239 -0.06429 -0.06655 0.06744 D3 0.01812 -0.00008 0.00086 -0.00298 -0.00225 0.01587 D4 -3.00806 0.00079 -0.00135 -0.01241 -0.01365 -3.02172 D5 -1.56166 -0.00033 -0.00565 -0.10135 -0.10697 -1.66863 D6 -2.95938 -0.00174 0.00688 -0.08339 -0.07643 -3.03581 D7 1.79617 0.00101 -0.00828 -0.10350 -0.11186 1.68431 D8 0.39846 -0.00040 0.00425 -0.08554 -0.08133 0.31714 D9 -2.91847 0.00839 0.00074 0.02351 0.02426 -2.89420 D10 -2.55735 -0.01075 0.00099 -0.00422 -0.00325 -2.56059 D11 0.16512 0.01062 0.00019 0.01648 0.01669 0.18182 D12 0.52624 -0.00852 0.00045 -0.01124 -0.01082 0.51543 Item Value Threshold Converged? Maximum Force 0.019504 0.000450 NO RMS Force 0.005154 0.000300 NO Maximum Displacement 0.206545 0.001800 NO RMS Displacement 0.072146 0.001200 NO Predicted change in Energy=-1.240096D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669302 -0.768506 0.382201 2 6 0 0.505036 -0.385919 -0.124915 3 1 0 -1.370366 -0.056298 0.795798 4 1 0 -0.987550 -1.795558 0.462798 5 1 0 1.229369 -1.088892 -0.511379 6 6 0 -0.966810 2.760424 -0.202726 7 6 0 -0.423974 2.213277 0.834655 8 1 0 -1.228041 3.806630 -0.291826 9 1 0 -1.190512 2.286433 -1.148501 10 1 0 0.859450 0.623105 -0.196192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335144 0.000000 3 H 1.081570 2.115063 0.000000 4 H 1.078246 2.135486 1.811757 0.000000 5 H 2.122754 1.080826 3.087650 2.522524 0.000000 6 C 3.589429 3.474458 3.015598 4.604381 4.442489 7 C 3.025877 2.922268 2.459296 4.065299 3.930607 8 H 4.658151 4.539700 4.015643 5.657897 5.482080 9 H 3.456495 3.326270 3.049759 4.393191 4.201734 10 H 2.146673 1.071830 2.533320 3.113777 1.779640 6 7 8 9 10 6 C 0.000000 7 C 1.292363 0.000000 8 H 1.082001 2.110511 0.000000 9 H 1.081295 2.127402 1.745365 0.000000 10 H 2.811298 2.288770 3.808095 2.806402 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.565691 0.647505 0.077213 2 6 0 1.435158 -0.679766 0.014599 3 1 0 0.727367 1.310736 -0.087500 4 1 0 2.501525 1.155952 0.245469 5 1 0 2.269996 -1.353882 0.144209 6 6 0 -1.955140 0.003542 0.347503 7 6 0 -1.284130 0.063363 -0.755388 8 1 0 -3.034567 0.001701 0.422078 9 1 0 -1.558687 -0.109407 1.347136 10 1 0 0.524890 -1.212964 -0.174955 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4247333 3.2768196 3.1412229 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 66.1453717667 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996521 -0.083337 -0.000660 -0.000674 Ang= -9.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.177571985159 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0139 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011627188 0.007333478 -0.001296823 2 6 -0.007815816 -0.012372532 0.002078461 3 1 -0.003208255 -0.001537810 0.000019907 4 1 -0.000355309 -0.000445634 -0.001126093 5 1 0.000673640 -0.001209452 -0.000889960 6 6 0.003897629 0.001555329 -0.000711922 7 6 -0.002511251 0.003223133 0.001070259 8 1 -0.001572344 0.000133893 0.000209552 9 1 -0.001253044 -0.000544837 0.000572139 10 1 0.000517563 0.003864431 0.000074482 ------------------------------------------------------------------- Cartesian Forces: Max 0.012372532 RMS 0.004008295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009538207 RMS 0.003005269 Search for a local minimum. Step number 19 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -1.13D-03 DEPred=-1.24D-03 R= 9.10D-01 TightC=F SS= 1.41D+00 RLast= 4.00D-01 DXNew= 2.9016D+00 1.2005D+00 Trust test= 9.10D-01 RLast= 4.00D-01 DXMaxT set to 1.73D+00 ITU= 1 1 1 0 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00334 0.00586 0.03134 0.03637 0.04449 Eigenvalues --- 0.05215 0.06193 0.06599 0.07137 0.07751 Eigenvalues --- 0.08761 0.10451 0.13357 0.16536 0.25111 Eigenvalues --- 0.25836 0.26008 0.28393 0.30366 0.35006 Eigenvalues --- 0.80531 0.97095 2.51538 44.64699 RFO step: Lambda=-2.14451444D-03 EMin= 3.33837379D-03 Quartic linear search produced a step of 0.03892. Iteration 1 RMS(Cart)= 0.07222312 RMS(Int)= 0.02317746 Iteration 2 RMS(Cart)= 0.02468358 RMS(Int)= 0.00130397 Iteration 3 RMS(Cart)= 0.00012742 RMS(Int)= 0.00130046 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00130046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52306 -0.00954 0.00038 -0.01697 -0.01659 2.50647 R2 2.04387 0.00107 -0.00030 0.00731 0.00701 2.05088 R3 2.03759 0.00045 -0.00027 0.00386 0.00359 2.04118 R4 2.04247 0.00156 0.00003 -0.00129 -0.00126 2.04121 R5 5.52229 0.00801 0.00775 0.28595 0.29370 5.81599 R6 2.44221 -0.00002 0.00016 0.00686 0.00702 2.44923 R7 2.04469 0.00049 0.00009 0.00218 0.00227 2.04696 R8 2.04335 0.00000 -0.00014 -0.01800 -0.01814 2.02521 R9 4.32515 -0.00243 0.01015 0.27717 0.28732 4.61247 A1 2.12548 0.00456 -0.00145 0.02647 0.02080 2.14628 A2 2.16632 -0.00253 0.00047 -0.00321 -0.00695 2.15937 A3 1.99033 -0.00195 0.00093 -0.01580 -0.01911 1.97122 A4 2.13991 -0.00024 -0.00042 0.04146 0.04094 2.18085 A5 1.42077 -0.00018 -0.00091 -0.04555 -0.04655 1.37422 A6 2.71158 0.00048 0.00138 0.00760 0.00888 2.72046 A7 2.18569 0.00062 -0.00097 -0.00421 -0.00563 2.18006 A8 2.21857 -0.00046 0.00095 -0.00306 -0.00257 2.21599 A9 1.87746 -0.00005 0.00001 0.01013 0.00967 1.88713 A10 1.81988 0.00155 -0.00095 -0.03090 -0.03265 1.78723 A11 0.33588 0.00668 -0.00092 -0.02517 -0.02605 0.30983 A12 1.73975 -0.00046 -0.00105 -0.04636 -0.04658 1.69316 D1 3.10503 0.00122 -0.00215 0.22106 0.21873 -2.95942 D2 0.06744 0.00090 -0.00259 0.20544 0.20263 0.27007 D3 0.01587 -0.00085 -0.00009 0.03704 0.03718 0.05305 D4 -3.02172 -0.00116 -0.00053 0.02142 0.02108 -3.00064 D5 -1.66863 0.00012 -0.00416 -0.00415 -0.00845 -1.67708 D6 -3.03581 0.00052 -0.00297 0.07137 0.06852 -2.96729 D7 1.68431 -0.00028 -0.00435 -0.03839 -0.04286 1.64144 D8 0.31714 0.00013 -0.00317 0.03713 0.03410 0.35123 D9 -2.89420 -0.00452 0.00094 0.02369 0.02452 -2.86969 D10 -2.56059 0.00205 -0.00013 -0.00944 -0.00945 -2.57004 D11 0.18182 -0.00209 0.00065 0.08775 0.08828 0.27010 D12 0.51543 0.00448 -0.00042 0.05462 0.05431 0.56974 Item Value Threshold Converged? Maximum Force 0.009538 0.000450 NO RMS Force 0.003005 0.000300 NO Maximum Displacement 0.294330 0.001800 NO RMS Displacement 0.084251 0.001200 NO Predicted change in Energy=-1.373320D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.633124 -0.771540 0.400386 2 6 0 0.542793 -0.444781 -0.118933 3 1 0 -1.397092 -0.038907 0.640045 4 1 0 -0.973571 -1.789567 0.520528 5 1 0 1.260309 -1.147341 -0.516834 6 6 0 -0.978712 2.802700 -0.183013 7 6 0 -0.452004 2.289484 0.884228 8 1 0 -1.227123 3.849373 -0.309882 9 1 0 -1.242573 2.285843 -1.083993 10 1 0 0.858396 0.559433 -0.232618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326366 0.000000 3 H 1.085281 2.122248 0.000000 4 H 1.080146 2.125258 1.805122 0.000000 5 H 2.137196 1.080160 3.103027 2.545347 0.000000 6 C 3.637991 3.586811 2.987841 4.645848 4.552744 7 C 3.104316 3.077688 2.524722 4.128313 4.087390 8 H 4.712765 4.648529 4.006241 5.705393 5.585454 9 H 3.452883 3.402231 2.898386 4.388144 4.286355 10 H 2.096859 1.058761 2.491341 3.072643 1.776342 6 7 8 9 10 6 C 0.000000 7 C 1.296076 0.000000 8 H 1.083203 2.111862 0.000000 9 H 1.071694 2.121062 1.744739 0.000000 10 H 2.899944 2.440814 3.896032 2.849456 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.573392 0.651628 0.060750 2 6 0 1.520847 -0.672567 0.006047 3 1 0 0.687035 1.277407 0.085404 4 1 0 2.487214 1.210234 0.200770 5 1 0 2.366101 -1.331516 0.140493 6 6 0 -1.989229 -0.023107 0.356454 7 6 0 -1.360999 0.076075 -0.772839 8 1 0 -3.065896 -0.072290 0.464606 9 1 0 -1.553348 -0.072286 1.334267 10 1 0 0.614826 -1.203726 -0.128014 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2572880 3.1096605 2.9939460 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 65.7770267477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.004527 -0.003027 -0.006708 Ang= -0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.177741858981 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0139 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005709749 -0.001878659 -0.008028423 2 6 -0.003267498 -0.007755560 -0.002419298 3 1 0.002166629 -0.001404295 0.005811220 4 1 0.000371724 -0.000737236 0.001777272 5 1 0.001173656 -0.002438249 0.004323969 6 6 0.003436005 0.000534028 0.008708287 7 6 -0.002649929 0.003991695 -0.003841485 8 1 -0.000223561 -0.000153709 -0.000384009 9 1 -0.001169750 -0.001989531 -0.003867660 10 1 0.005872474 0.011831515 -0.002079874 ------------------------------------------------------------------- Cartesian Forces: Max 0.011831515 RMS 0.004368455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029674620 RMS 0.007878074 Search for a local minimum. Step number 20 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 20 19 DE= 1.70D-04 DEPred=-1.37D-03 R=-1.24D-01 Trust test=-1.24D-01 RLast= 5.37D-01 DXMaxT set to 8.63D-01 ITU= -1 1 1 1 0 1 1 1 0 0 0 0 1 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53494. Iteration 1 RMS(Cart)= 0.04493894 RMS(Int)= 0.00162241 Iteration 2 RMS(Cart)= 0.00165348 RMS(Int)= 0.00031904 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00031903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50647 0.00363 0.00887 0.00000 0.00887 2.51534 R2 2.05088 -0.00119 -0.00375 0.00000 -0.00375 2.04713 R3 2.04118 0.00078 -0.00192 0.00000 -0.00192 2.03926 R4 2.04121 0.00077 0.00067 0.00000 0.00067 2.04188 R5 5.81599 0.01045 -0.15711 0.00000 -0.15711 5.65887 R6 2.44923 -0.00514 -0.00375 0.00000 -0.00375 2.44548 R7 2.04696 -0.00005 -0.00121 0.00000 -0.00121 2.04574 R8 2.02521 0.00450 0.00971 0.00000 0.00971 2.03491 R9 4.61247 -0.00428 -0.15370 0.00000 -0.15370 4.45877 A1 2.14628 0.00233 -0.01113 0.00000 -0.01009 2.13619 A2 2.15937 -0.00068 0.00372 0.00000 0.00476 2.16412 A3 1.97122 -0.00097 0.01022 0.00000 0.01126 1.98248 A4 2.18085 -0.00446 -0.02190 0.00000 -0.02188 2.15898 A5 1.37422 0.00533 0.02490 0.00000 0.02493 1.39914 A6 2.72046 -0.00104 -0.00475 0.00000 -0.00472 2.71573 A7 2.18006 0.00048 0.00301 0.00000 0.00313 2.18319 A8 2.21599 -0.00003 0.00138 0.00000 0.00149 2.21748 A9 1.88713 -0.00045 -0.00517 0.00000 -0.00506 1.88207 A10 1.78723 0.00477 0.01746 0.00000 0.01766 1.80489 A11 0.30983 0.02967 0.01394 0.00000 0.01393 0.32376 A12 1.69316 -0.00534 0.02492 0.00000 0.02471 1.71788 D1 -2.95942 -0.00569 -0.11701 0.00000 -0.11700 -3.07643 D2 0.27007 -0.00479 -0.10839 0.00000 -0.10837 0.16169 D3 0.05305 0.00112 -0.01989 0.00000 -0.01991 0.03314 D4 -3.00064 0.00202 -0.01127 0.00000 -0.01128 -3.01192 D5 -1.67708 -0.00162 0.00452 0.00000 0.00455 -1.67252 D6 -2.96729 -0.00078 -0.03665 0.00000 -0.03668 -3.00397 D7 1.64144 0.00033 0.02293 0.00000 0.02296 1.66441 D8 0.35123 0.00117 -0.01824 0.00000 -0.01828 0.33296 D9 -2.86969 -0.01426 -0.01312 0.00000 -0.01309 -2.88277 D10 -2.57004 0.01410 0.00505 0.00000 0.00503 -2.56501 D11 0.27010 -0.01418 -0.04722 0.00000 -0.04720 0.22290 D12 0.56974 0.01418 -0.02906 0.00000 -0.02908 0.54066 Item Value Threshold Converged? Maximum Force 0.029675 0.000450 NO RMS Force 0.007878 0.000300 NO Maximum Displacement 0.157904 0.001800 NO RMS Displacement 0.045018 0.001200 NO Predicted change in Energy=-5.080716D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.652164 -0.770609 0.390461 2 6 0 0.523116 -0.413614 -0.122371 3 1 0 -1.384460 -0.045152 0.723604 4 1 0 -0.981542 -1.793446 0.489633 5 1 0 1.244462 -1.116137 -0.514336 6 6 0 -0.972505 2.779804 -0.193149 7 6 0 -0.436875 2.248059 0.858049 8 1 0 -1.228127 3.826354 -0.299574 9 1 0 -1.214850 2.285354 -1.118541 10 1 0 0.860243 0.594084 -0.213862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331062 0.000000 3 H 1.083296 2.119030 0.000000 4 H 1.079130 2.131309 1.809314 0.000000 5 H 2.129610 1.080516 3.096892 2.534126 0.000000 6 C 3.612291 3.527012 2.998419 4.623947 4.494047 7 C 3.062245 2.994547 2.484916 4.094649 4.003517 8 H 4.684010 4.590815 4.007479 5.680299 5.530646 9 H 3.454361 3.361148 2.975488 4.390588 4.240687 10 H 2.124845 1.066528 2.515185 3.096349 1.778417 6 7 8 9 10 6 C 0.000000 7 C 1.294090 0.000000 8 H 1.082560 2.111205 0.000000 9 H 1.076830 2.124511 1.745155 0.000000 10 H 2.852502 2.359479 3.849182 2.825748 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.569387 0.649826 0.069134 2 6 0 1.475338 -0.676639 0.011070 3 1 0 0.704021 1.296937 -0.007799 4 1 0 2.494817 1.182895 0.223852 5 1 0 2.315119 -1.343569 0.143307 6 6 0 -1.971085 -0.008848 0.351709 7 6 0 -1.319561 0.068720 -0.763713 8 1 0 -3.049607 -0.032651 0.442044 9 1 0 -1.555311 -0.091632 1.341579 10 1 0 0.566491 -1.210332 -0.152182 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3402085 3.1978782 3.0714842 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 65.9700620883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.001781 -0.001428 -0.003242 Ang= -0.45 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.002745 0.001606 0.003468 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.177073048633 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0139 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003652775 0.003502280 -0.004531943 2 6 -0.005776912 -0.009847186 0.000033846 3 1 -0.000536319 -0.001749216 0.002575834 4 1 0.000070030 -0.000571737 0.000190993 5 1 0.000854652 -0.001811159 0.001568227 6 6 0.003687172 0.000928621 0.003700389 7 6 -0.002569618 0.003564576 -0.001262942 8 1 -0.000938362 0.000009795 -0.000071236 9 1 -0.001170139 -0.001150320 -0.001500173 10 1 0.002726721 0.007124345 -0.000702996 ------------------------------------------------------------------- Cartesian Forces: Max 0.009847186 RMS 0.003198320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015716926 RMS 0.004411522 Search for a local minimum. Step number 21 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 20 19 21 ITU= 0 -1 1 1 1 0 1 1 1 0 0 0 0 1 0 0 0 0 0 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00360 0.01596 0.03242 0.03749 0.04502 Eigenvalues --- 0.05725 0.06192 0.06546 0.06985 0.07731 Eigenvalues --- 0.08751 0.09571 0.13277 0.16537 0.24959 Eigenvalues --- 0.25774 0.25927 0.28596 0.30328 0.35268 Eigenvalues --- 0.80591 0.91185 2.63333 44.31811 RFO step: Lambda=-1.41322373D-03 EMin= 3.60106470D-03 Quartic linear search produced a step of 0.00007. Iteration 1 RMS(Cart)= 0.09045180 RMS(Int)= 0.00595164 Iteration 2 RMS(Cart)= 0.00666989 RMS(Int)= 0.00041248 Iteration 3 RMS(Cart)= 0.00002504 RMS(Int)= 0.00041211 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00041211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51534 -0.00381 0.00000 -0.01147 -0.01147 2.50387 R2 2.04713 -0.00002 0.00000 -0.00455 -0.00455 2.04259 R3 2.03926 0.00054 0.00000 0.00981 0.00981 2.04907 R4 2.04188 0.00118 0.00000 0.00860 0.00860 2.05048 R5 5.65887 0.00881 0.00001 0.19604 0.19605 5.85492 R6 2.44548 -0.00247 0.00000 -0.00086 -0.00086 2.44462 R7 2.04574 0.00024 0.00000 0.00416 0.00416 2.04990 R8 2.03491 0.00208 0.00000 -0.00096 -0.00096 2.03395 R9 4.45877 -0.00318 0.00001 0.22669 0.22669 4.68546 A1 2.13619 0.00327 0.00000 0.04188 0.04153 2.17772 A2 2.16412 -0.00178 0.00000 -0.01740 -0.01775 2.14637 A3 1.98248 -0.00144 0.00000 -0.02319 -0.02354 1.95893 A4 2.15898 -0.00218 0.00000 -0.00613 -0.00593 2.15304 A5 1.39914 0.00226 0.00000 -0.04781 -0.04770 1.35145 A6 2.71573 -0.00013 0.00000 0.05289 0.05271 2.76844 A7 2.18319 0.00055 0.00000 -0.00283 -0.00288 2.18031 A8 2.21748 -0.00029 0.00000 0.00917 0.00912 2.22661 A9 1.88207 -0.00023 0.00000 -0.00584 -0.00589 1.87618 A10 1.80489 0.00261 0.00000 0.00473 0.00456 1.80946 A11 0.32376 0.01572 0.00000 0.00001 0.00128 0.32504 A12 1.71788 -0.00234 0.00000 -0.03540 -0.03518 1.68270 D1 -3.07643 -0.00200 0.00001 -0.05849 -0.05786 -3.13429 D2 0.16169 -0.00177 0.00001 -0.05861 -0.05922 0.10248 D3 0.03314 0.00009 0.00000 -0.00594 -0.00533 0.02781 D4 -3.01192 0.00033 0.00000 -0.00607 -0.00668 -3.01860 D5 -1.67252 -0.00065 0.00000 -0.15557 -0.15579 -1.82831 D6 -3.00397 -0.00009 0.00000 -0.02432 -0.02463 -3.02861 D7 1.66441 0.00005 0.00000 -0.13196 -0.13164 1.53277 D8 0.33296 0.00062 0.00000 -0.00070 -0.00048 0.33247 D9 -2.88277 -0.00832 0.00000 0.00351 0.00415 -2.87862 D10 -2.56501 0.00693 0.00000 -0.00874 -0.00938 -2.57440 D11 0.22290 -0.00698 0.00000 0.02335 0.02399 0.24689 D12 0.54066 0.00826 0.00000 0.01110 0.01046 0.55111 Item Value Threshold Converged? Maximum Force 0.015717 0.000450 NO RMS Force 0.004412 0.000300 NO Maximum Displacement 0.268927 0.001800 NO RMS Displacement 0.091170 0.001200 NO Predicted change in Energy=-8.067389D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.630796 -0.802584 0.406999 2 6 0 0.523977 -0.456739 -0.142990 3 1 0 -1.360416 -0.107244 0.797487 4 1 0 -0.939971 -1.834486 0.530864 5 1 0 1.237418 -1.174722 -0.533985 6 6 0 -0.986460 2.842090 -0.208214 7 6 0 -0.579185 2.255367 0.870386 8 1 0 -1.221930 3.897839 -0.289804 9 1 0 -1.141768 2.400064 -1.177213 10 1 0 0.856428 0.575111 -0.253615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324990 0.000000 3 H 1.080890 2.134849 0.000000 4 H 1.084321 2.120238 1.797561 0.000000 5 H 2.124655 1.085069 3.108226 2.512014 0.000000 6 C 3.713305 3.628766 3.138447 4.734845 4.602884 7 C 3.093293 3.098292 2.489492 4.119750 4.127689 8 H 4.788419 4.693836 4.152358 5.797633 5.642597 9 H 3.609401 3.464916 3.199037 4.570520 4.342046 10 H 2.132203 1.089714 2.546531 3.106222 1.812644 6 7 8 9 10 6 C 0.000000 7 C 1.293636 0.000000 8 H 1.084763 2.111132 0.000000 9 H 1.076320 2.128402 1.742772 0.000000 10 H 2.921898 2.479440 3.919363 2.859418 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603042 0.620658 0.166474 2 6 0 1.527936 -0.677216 -0.089416 3 1 0 0.762800 1.300530 0.156892 4 1 0 2.535905 1.124339 0.394121 5 1 0 2.386399 -1.340474 -0.066921 6 6 0 -2.033249 -0.115228 0.322991 7 6 0 -1.350115 0.297045 -0.695269 8 1 0 -3.115972 -0.167153 0.364516 9 1 0 -1.655595 -0.477195 1.263641 10 1 0 0.600780 -1.191605 -0.340933 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5580938 3.0541967 2.9063913 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 65.5232391952 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994794 -0.101898 0.001358 -0.000737 Ang= -11.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.176340666487 A.U. after 15 cycles NFock= 14 Conv=0.16D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001778830 -0.003870407 0.001693772 2 6 0.003527915 0.003090059 -0.002760150 3 1 0.000249041 0.000811202 0.000173058 4 1 -0.000285867 0.000564690 -0.000645063 5 1 -0.000669999 0.001358827 0.001066964 6 6 0.002058146 0.001486143 0.004329096 7 6 -0.001769584 0.002616554 -0.002100350 8 1 -0.000287533 -0.000685501 -0.000113249 9 1 -0.000583639 -0.001406359 -0.001622228 10 1 -0.000459650 -0.003965209 -0.000021851 ------------------------------------------------------------------- Cartesian Forces: Max 0.004329096 RMS 0.001971900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007655262 RMS 0.002172958 Search for a local minimum. Step number 22 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 19 21 22 DE= -7.32D-04 DEPred=-8.07D-04 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 3.86D-01 DXNew= 1.4508D+00 1.1586D+00 Trust test= 9.08D-01 RLast= 3.86D-01 DXMaxT set to 1.16D+00 ITU= 1 0 -1 1 1 1 0 1 1 1 0 0 0 0 1 0 0 0 0 0 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00298 0.01539 0.03063 0.03903 0.04495 Eigenvalues --- 0.05907 0.06192 0.06761 0.06958 0.07689 Eigenvalues --- 0.08683 0.10014 0.13538 0.16802 0.25012 Eigenvalues --- 0.25924 0.26118 0.28675 0.30729 0.35407 Eigenvalues --- 0.79966 0.97498 2.94471 43.66227 RFO step: Lambda=-4.47389635D-04 EMin= 2.98340793D-03 Quartic linear search produced a step of 0.00717. Iteration 1 RMS(Cart)= 0.04018416 RMS(Int)= 0.00068281 Iteration 2 RMS(Cart)= 0.00085077 RMS(Int)= 0.00007792 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00007792 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50387 0.00274 -0.00008 0.00065 0.00057 2.50444 R2 2.04259 0.00042 -0.00003 -0.00063 -0.00066 2.04193 R3 2.04907 -0.00053 0.00007 -0.00289 -0.00282 2.04625 R4 2.05048 -0.00172 0.00006 -0.00463 -0.00457 2.04591 R5 5.85492 -0.00119 0.00141 0.14778 0.14918 6.00411 R6 2.44462 -0.00281 -0.00001 -0.00587 -0.00588 2.43874 R7 2.04990 -0.00060 0.00003 -0.00217 -0.00214 2.04776 R8 2.03395 0.00212 -0.00001 0.00715 0.00715 2.04110 R9 4.68546 0.00243 0.00163 0.16186 0.16349 4.84895 A1 2.17772 -0.00108 0.00030 -0.01096 -0.01067 2.16705 A2 2.14637 0.00069 -0.00013 0.00905 0.00891 2.15528 A3 1.95893 0.00040 -0.00017 0.00177 0.00159 1.96052 A4 2.15304 -0.00074 -0.00004 0.00000 -0.00007 2.15297 A5 1.35145 0.00208 -0.00034 -0.01640 -0.01675 1.33469 A6 2.76844 -0.00136 0.00038 0.01755 0.01793 2.78637 A7 2.18031 0.00070 -0.00002 0.00930 0.00924 2.18955 A8 2.22661 -0.00085 0.00007 -0.00031 -0.00028 2.22632 A9 1.87618 0.00016 -0.00004 -0.00879 -0.00887 1.86731 A10 1.80946 -0.00144 0.00003 -0.01279 -0.01304 1.79642 A11 0.32504 -0.00766 0.00001 -0.01221 -0.01210 0.31294 A12 1.68270 0.00191 -0.00025 -0.02197 -0.02192 1.66078 D1 -3.13429 -0.00031 -0.00041 -0.02285 -0.02331 3.12558 D2 0.10248 -0.00008 -0.00042 -0.03009 -0.03047 0.07200 D3 0.02781 -0.00073 -0.00004 -0.01388 -0.01396 0.01385 D4 -3.01860 -0.00050 -0.00005 -0.02112 -0.02112 -3.03973 D5 -1.82831 0.00030 -0.00112 -0.06013 -0.06127 -1.88959 D6 -3.02861 -0.00017 -0.00018 -0.00933 -0.00944 -3.03805 D7 1.53277 0.00016 -0.00094 -0.06706 -0.06807 1.46470 D8 0.33247 -0.00031 0.00000 -0.01626 -0.01624 0.31623 D9 -2.87862 0.00319 0.00003 0.00799 0.00800 -2.87062 D10 -2.57440 -0.00382 -0.00007 -0.01035 -0.01040 -2.58479 D11 0.24689 0.00386 0.00017 0.02610 0.02625 0.27314 D12 0.55111 -0.00315 0.00007 0.00776 0.00785 0.55897 Item Value Threshold Converged? Maximum Force 0.007655 0.000450 NO RMS Force 0.002173 0.000300 NO Maximum Displacement 0.127038 0.001800 NO RMS Displacement 0.040149 0.001200 NO Predicted change in Energy=-2.377531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.617763 -0.824681 0.411724 2 6 0 0.531493 -0.480028 -0.151147 3 1 0 -1.327973 -0.120813 0.821285 4 1 0 -0.937847 -1.851609 0.536143 5 1 0 1.240385 -1.197484 -0.544673 6 6 0 -0.994935 2.875836 -0.206463 7 6 0 -0.646410 2.282741 0.885427 8 1 0 -1.220763 3.931174 -0.304002 9 1 0 -1.120126 2.434608 -1.184351 10 1 0 0.851239 0.544952 -0.264029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325292 0.000000 3 H 1.080541 2.128914 0.000000 4 H 1.082827 2.124279 1.796986 0.000000 5 H 2.122826 1.082651 3.101858 2.518082 0.000000 6 C 3.770708 3.687122 3.185449 4.785755 4.658646 7 C 3.143452 3.177237 2.499142 4.159301 4.209175 8 H 4.847064 4.748944 4.206705 5.850338 5.693708 9 H 3.663713 3.505775 3.255143 4.622226 4.378732 10 H 2.119081 1.079613 2.523909 3.095902 1.807285 6 7 8 9 10 6 C 0.000000 7 C 1.290525 0.000000 8 H 1.083628 2.112334 0.000000 9 H 1.080102 2.128720 1.739210 0.000000 10 H 2.974003 2.565953 3.970050 2.881679 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.627914 0.611001 0.189936 2 6 0 1.561664 -0.675770 -0.120277 3 1 0 0.779686 1.280379 0.186752 4 1 0 2.549594 1.116078 0.450548 5 1 0 2.422979 -1.331688 -0.126639 6 6 0 -2.062852 -0.152207 0.308243 7 6 0 -1.389046 0.371665 -0.659743 8 1 0 -3.142743 -0.230786 0.351965 9 1 0 -1.677547 -0.589085 1.217802 10 1 0 0.641947 -1.173030 -0.389378 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5405717 2.9647837 2.8083751 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 65.2943753823 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999506 -0.031405 -0.000623 -0.001368 Ang= -3.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.176045140962 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001730433 -0.003149294 0.002451236 2 6 0.001078285 -0.000625250 -0.001741864 3 1 -0.000721946 0.000850052 -0.000040987 4 1 0.000009397 0.000053632 -0.000595316 5 1 0.000036598 0.000618450 0.000090548 6 6 -0.000409260 0.001999918 -0.000411406 7 6 -0.000079885 0.000358839 0.000916346 8 1 0.000027258 -0.000033791 0.000038025 9 1 0.000089985 -0.000948510 -0.000260080 10 1 0.001700002 0.000875953 -0.000446503 ------------------------------------------------------------------- Cartesian Forces: Max 0.003149294 RMS 0.001090111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004531319 RMS 0.001450856 Search for a local minimum. Step number 23 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 22 23 DE= -2.96D-04 DEPred=-2.38D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 1.9486D+00 7.5084D-01 Trust test= 1.24D+00 RLast= 2.50D-01 DXMaxT set to 1.16D+00 ITU= 1 1 0 -1 1 1 1 0 1 1 1 0 0 0 0 1 0 0 0 0 ITU= 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00166 0.01620 0.03268 0.03758 0.04492 Eigenvalues --- 0.05941 0.06244 0.06812 0.06932 0.07673 Eigenvalues --- 0.08896 0.09872 0.13100 0.18459 0.25013 Eigenvalues --- 0.25805 0.26000 0.29328 0.29756 0.33917 Eigenvalues --- 0.83271 0.94131 3.39312 43.49500 RFO step: Lambda=-2.63097166D-04 EMin= 1.66140495D-03 Quartic linear search produced a step of 0.43345. Iteration 1 RMS(Cart)= 0.05965304 RMS(Int)= 0.00673134 Iteration 2 RMS(Cart)= 0.00664898 RMS(Int)= 0.00013496 Iteration 3 RMS(Cart)= 0.00001202 RMS(Int)= 0.00013453 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50444 0.00347 0.00025 0.00215 0.00239 2.50683 R2 2.04193 0.00101 -0.00029 0.00083 0.00055 2.04247 R3 2.04625 -0.00012 -0.00122 -0.00137 -0.00259 2.04365 R4 2.04591 -0.00042 -0.00198 -0.00128 -0.00326 2.04265 R5 6.00411 0.00141 0.06466 0.12869 0.19335 6.19746 R6 2.43874 0.00108 -0.00255 0.00178 -0.00077 2.43797 R7 2.04776 -0.00004 -0.00093 -0.00143 -0.00236 2.04540 R8 2.04110 0.00061 0.00310 -0.00105 0.00204 2.04314 R9 4.84895 0.00060 0.07086 0.16670 0.23756 5.08651 A1 2.16705 -0.00012 -0.00463 -0.00347 -0.00811 2.15894 A2 2.15528 -0.00018 0.00386 -0.00224 0.00162 2.15690 A3 1.96052 0.00032 0.00069 0.00591 0.00659 1.96711 A4 2.15297 -0.00091 -0.00003 -0.00022 -0.00025 2.15272 A5 1.33469 0.00254 -0.00726 -0.01442 -0.02168 1.31302 A6 2.78637 -0.00169 0.00777 0.01453 0.02229 2.80866 A7 2.18955 0.00048 0.00400 0.00302 0.00698 2.19652 A8 2.22632 -0.00103 -0.00012 -0.00784 -0.00801 2.21831 A9 1.86731 0.00055 -0.00384 0.00482 0.00093 1.86824 A10 1.79642 0.00091 -0.00565 -0.00283 -0.00890 1.78751 A11 0.31294 0.00453 -0.00525 -0.00074 -0.00558 0.30736 A12 1.66078 -0.00114 -0.00950 -0.01852 -0.02758 1.63319 D1 3.12558 0.00016 -0.01010 0.00046 -0.00962 3.11596 D2 0.07200 0.00054 -0.01321 -0.00061 -0.01383 0.05817 D3 0.01385 -0.00064 -0.00605 -0.00857 -0.01460 -0.00075 D4 -3.03973 -0.00026 -0.00916 -0.00964 -0.01881 -3.05854 D5 -1.88959 -0.00018 -0.02656 -0.07718 -0.10378 -1.99337 D6 -3.03805 -0.00027 -0.00409 -0.01844 -0.02250 -3.06055 D7 1.46470 -0.00011 -0.02950 -0.07130 -0.10084 1.36386 D8 0.31623 -0.00020 -0.00704 -0.01256 -0.01955 0.29668 D9 -2.87062 -0.00204 0.00347 0.00803 0.01160 -2.85902 D10 -2.58479 0.00206 -0.00451 -0.00089 -0.00550 -2.59030 D11 0.27314 -0.00202 0.01138 0.01578 0.02726 0.30040 D12 0.55897 0.00208 0.00340 0.00686 0.01016 0.56912 Item Value Threshold Converged? Maximum Force 0.004531 0.000450 NO RMS Force 0.001451 0.000300 NO Maximum Displacement 0.194261 0.001800 NO RMS Displacement 0.060610 0.001200 NO Predicted change in Energy=-1.738327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602130 -0.859482 0.427414 2 6 0 0.534137 -0.514446 -0.163861 3 1 0 -1.301646 -0.148334 0.843513 4 1 0 -0.917723 -1.884713 0.564695 5 1 0 1.240560 -1.231560 -0.557703 6 6 0 -1.009613 2.928566 -0.207878 7 6 0 -0.749209 2.311771 0.894915 8 1 0 -1.214540 3.986508 -0.309395 9 1 0 -1.080604 2.495795 -1.196123 10 1 0 0.858067 0.510591 -0.295664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326559 0.000000 3 H 1.080830 2.125780 0.000000 4 H 1.081454 2.125164 1.800041 0.000000 5 H 2.122358 1.080924 3.098321 2.518844 0.000000 6 C 3.862505 3.773517 3.264662 4.875753 4.742605 7 C 3.208900 3.279556 2.521893 4.212828 4.315608 8 H 4.939793 4.830905 4.293449 5.943346 5.772123 9 H 3.758018 3.568544 3.346699 4.723966 4.437179 10 H 2.128877 1.083053 2.529084 3.103406 1.802791 6 7 8 9 10 6 C 0.000000 7 C 1.290117 0.000000 8 H 1.082378 2.114626 0.000000 9 H 1.081184 2.125119 1.739670 0.000000 10 H 3.056557 2.691666 4.046961 2.917243 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.666895 0.602273 0.206596 2 6 0 1.606525 -0.675236 -0.145658 3 1 0 0.809963 1.260731 0.223744 4 1 0 2.583726 1.102926 0.486435 5 1 0 2.471224 -1.322782 -0.182788 6 6 0 -2.111741 -0.194692 0.282136 7 6 0 -1.435997 0.461783 -0.599233 8 1 0 -3.188665 -0.300679 0.305448 9 1 0 -1.722353 -0.726735 1.139029 10 1 0 0.692013 -1.178228 -0.434914 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5291855 2.8442570 2.6701141 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.9226198812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999394 -0.034783 -0.000273 -0.001025 Ang= -3.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175830854218 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000192087 -0.000573623 0.001069422 2 6 0.000978482 0.000435808 -0.000497399 3 1 -0.001002152 0.000544010 0.000067875 4 1 -0.000061008 -0.000291848 -0.000342982 5 1 0.000266762 -0.000239451 -0.000611510 6 6 -0.001195931 0.001114909 -0.000923237 7 6 0.000360765 -0.000208646 0.001141362 8 1 0.000278261 0.000403467 0.000023124 9 1 0.000395232 -0.000629539 -0.000154042 10 1 -0.000212498 -0.000555087 0.000227386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001195931 RMS 0.000609432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001718282 RMS 0.000636674 Search for a local minimum. Step number 24 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 22 23 24 DE= -2.14D-04 DEPred=-1.74D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 1.9486D+00 1.0375D+00 Trust test= 1.23D+00 RLast= 3.46D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 0 -1 1 1 1 0 1 1 1 0 0 0 0 1 0 0 0 ITU= 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.01623 0.03276 0.03585 0.04511 Eigenvalues --- 0.05804 0.06234 0.06800 0.07023 0.07674 Eigenvalues --- 0.08724 0.09943 0.13430 0.19309 0.25196 Eigenvalues --- 0.25974 0.26419 0.28784 0.30066 0.33970 Eigenvalues --- 0.83984 0.93134 3.44034 42.99629 RFO step: Lambda=-1.22961340D-04 EMin= 1.09916934D-03 Quartic linear search produced a step of 0.70278. Iteration 1 RMS(Cart)= 0.05865736 RMS(Int)= 0.01285789 Iteration 2 RMS(Cart)= 0.01122078 RMS(Int)= 0.00020397 Iteration 3 RMS(Cart)= 0.00002313 RMS(Int)= 0.00020233 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50683 0.00118 0.00168 0.00025 0.00193 2.50876 R2 2.04247 0.00103 0.00038 0.00304 0.00342 2.04589 R3 2.04365 0.00025 -0.00182 0.00215 0.00033 2.04398 R4 2.04265 0.00056 -0.00229 0.00338 0.00108 2.04373 R5 6.19746 0.00036 0.13589 0.09576 0.23165 6.42911 R6 2.43797 0.00143 -0.00054 0.00212 0.00158 2.43955 R7 2.04540 0.00034 -0.00166 0.00079 -0.00087 2.04453 R8 2.04314 0.00037 0.00144 0.00079 0.00223 2.04537 R9 5.08651 0.00014 0.16695 0.09899 0.26594 5.35245 A1 2.15894 0.00042 -0.00570 0.00512 -0.00060 2.15835 A2 2.15690 -0.00041 0.00114 -0.00344 -0.00232 2.15458 A3 1.96711 0.00000 0.00463 -0.00153 0.00308 1.97019 A4 2.15272 -0.00024 -0.00018 -0.00039 -0.00056 2.15216 A5 1.31302 0.00060 -0.01523 -0.01214 -0.02738 1.28564 A6 2.80866 -0.00036 0.01566 0.01323 0.02889 2.83755 A7 2.19652 0.00027 0.00490 0.00233 0.00721 2.20373 A8 2.21831 -0.00073 -0.00563 -0.00835 -0.01401 2.20431 A9 1.86824 0.00047 0.00065 0.00610 0.00672 1.87497 A10 1.78751 -0.00064 -0.00626 -0.00847 -0.01544 1.77207 A11 0.30736 -0.00172 -0.00392 -0.00868 -0.01208 0.29528 A12 1.63319 0.00031 -0.01939 -0.00962 -0.02827 1.60492 D1 3.11596 0.00036 -0.00676 0.00574 -0.00101 3.11495 D2 0.05817 0.00039 -0.00972 0.00095 -0.00878 0.04939 D3 -0.00075 -0.00029 -0.01026 -0.00210 -0.01235 -0.01310 D4 -3.05854 -0.00026 -0.01322 -0.00689 -0.02012 -3.07866 D5 -1.99337 0.00008 -0.07294 -0.03377 -0.10679 -2.10016 D6 -3.06055 -0.00009 -0.01581 -0.01093 -0.02667 -3.08721 D7 1.36386 -0.00006 -0.07087 -0.03782 -0.10876 1.25510 D8 0.29668 -0.00022 -0.01374 -0.01498 -0.02864 0.26804 D9 -2.85902 0.00101 0.00815 0.01406 0.02227 -2.83674 D10 -2.59030 -0.00045 -0.00387 0.00290 -0.00103 -2.59133 D11 0.30040 0.00048 0.01916 0.00836 0.02758 0.32798 D12 0.56912 -0.00098 0.00714 -0.00280 0.00427 0.57340 Item Value Threshold Converged? Maximum Force 0.001718 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.214072 0.001800 NO RMS Displacement 0.065072 0.001200 NO Predicted change in Energy=-7.461112D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.581158 -0.890800 0.441809 2 6 0 0.542132 -0.552938 -0.179910 3 1 0 -1.275205 -0.172584 0.859630 4 1 0 -0.893055 -1.915140 0.594671 5 1 0 1.243249 -1.275837 -0.574230 6 6 0 -1.030000 2.986109 -0.207337 7 6 0 -0.862491 2.350121 0.903527 8 1 0 -1.203500 4.048412 -0.316706 9 1 0 -1.042602 2.551832 -1.198676 10 1 0 0.859928 0.465522 -0.322864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327579 0.000000 3 H 1.082640 2.127916 0.000000 4 H 1.081628 2.124931 1.803536 0.000000 5 H 2.123453 1.081497 3.100924 2.517704 0.000000 6 C 3.956422 3.872623 3.343036 4.968322 4.844219 7 C 3.285711 3.402139 2.556619 4.276538 4.445838 8 H 5.035719 4.923248 4.382433 6.040773 5.865196 9 H 3.841332 3.631648 3.422451 4.815838 4.501788 10 H 2.121571 1.076425 2.522749 3.095540 1.800681 6 7 8 9 10 6 C 0.000000 7 C 1.290953 0.000000 8 H 1.081920 2.118832 0.000000 9 H 1.082363 2.119525 1.744567 0.000000 10 H 3.152544 2.832397 4.134595 2.956240 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.704457 0.598498 0.209514 2 6 0 1.661431 -0.676226 -0.158852 3 1 0 0.835762 1.243879 0.240512 4 1 0 2.615258 1.104981 0.499058 5 1 0 2.536703 -1.309358 -0.210608 6 6 0 -2.163332 -0.232974 0.255788 7 6 0 -1.494800 0.536217 -0.536658 8 1 0 -3.235482 -0.378011 0.253064 9 1 0 -1.756710 -0.835697 1.057595 10 1 0 0.757929 -1.178879 -0.458376 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4741611 2.7167161 2.5282059 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.5309000876 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999658 -0.026042 -0.000401 -0.002200 Ang= -3.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175738594724 A.U. after 13 cycles NFock= 12 Conv=0.83D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163302 -0.000197663 0.000015165 2 6 -0.000519494 -0.002315104 0.001729460 3 1 -0.000189051 -0.000053670 -0.000085338 4 1 -0.000146365 -0.000075940 -0.000066828 5 1 -0.000102156 -0.000043782 -0.000817505 6 6 -0.001163447 -0.000233147 -0.000034257 7 6 0.000242735 0.000272145 0.000057856 8 1 0.000430314 0.000175499 -0.000005587 9 1 0.000445253 -0.000046727 -0.000054280 10 1 0.000838909 0.002518388 -0.000738685 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518388 RMS 0.000795851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007509892 RMS 0.001820140 Search for a local minimum. Step number 25 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 DE= -9.23D-05 DEPred=-7.46D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-01 DXNew= 1.9486D+00 1.1779D+00 Trust test= 1.24D+00 RLast= 3.93D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 0 -1 1 1 1 0 1 1 1 0 0 0 0 1 0 0 ITU= 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00056 0.01622 0.03396 0.03988 0.04520 Eigenvalues --- 0.06010 0.06258 0.06778 0.07034 0.07634 Eigenvalues --- 0.08621 0.10122 0.13404 0.20336 0.25337 Eigenvalues --- 0.25978 0.26465 0.28822 0.30116 0.33984 Eigenvalues --- 0.84979 0.94558 4.18584 41.34859 RFO step: Lambda=-8.90711238D-05 EMin= 5.56362603D-04 Quartic linear search produced a step of 0.02523. Iteration 1 RMS(Cart)= 0.04403761 RMS(Int)= 0.00079430 Iteration 2 RMS(Cart)= 0.00112769 RMS(Int)= 0.00010102 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00010102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50876 0.00016 0.00005 -0.00006 -0.00001 2.50875 R2 2.04589 0.00005 0.00009 0.00121 0.00130 2.04719 R3 2.04398 0.00010 0.00001 0.00031 0.00032 2.04430 R4 2.04373 0.00026 0.00003 0.00018 0.00021 2.04394 R5 6.42911 0.00172 0.00584 0.12956 0.13540 6.56451 R6 2.43955 0.00007 0.00004 -0.00090 -0.00086 2.43868 R7 2.04453 0.00010 -0.00002 -0.00011 -0.00013 2.04440 R8 2.04537 0.00006 0.00006 0.00191 0.00197 2.04734 R9 5.35245 -0.00085 0.00671 0.15481 0.16152 5.51397 A1 2.15835 0.00013 -0.00002 0.00033 0.00030 2.15865 A2 2.15458 0.00000 -0.00006 0.00040 0.00033 2.15491 A3 1.97019 -0.00013 0.00008 -0.00066 -0.00058 1.96960 A4 2.15216 -0.00029 -0.00001 0.00203 0.00200 2.15416 A5 1.28564 0.00062 -0.00069 -0.01731 -0.01801 1.26763 A6 2.83755 -0.00029 0.00073 0.01603 0.01676 2.85431 A7 2.20373 0.00002 0.00018 0.00374 0.00392 2.20765 A8 2.20431 -0.00010 -0.00035 -0.00481 -0.00517 2.19914 A9 1.87497 0.00009 0.00017 0.00117 0.00134 1.87630 A10 1.77207 0.00197 -0.00039 -0.00267 -0.00325 1.76882 A11 0.29528 0.00751 -0.00030 -0.00121 -0.00114 0.29414 A12 1.60492 -0.00258 -0.00071 -0.02040 -0.02091 1.58401 D1 3.11495 0.00021 -0.00003 0.00509 0.00503 3.11998 D2 0.04939 0.00007 -0.00022 -0.00018 -0.00038 0.04901 D3 -0.01310 -0.00004 -0.00031 -0.00133 -0.00167 -0.01477 D4 -3.07866 -0.00018 -0.00051 -0.00660 -0.00708 -3.08573 D5 -2.10016 -0.00002 -0.00269 -0.06917 -0.07185 -2.17201 D6 -3.08721 0.00071 -0.00067 0.00860 0.00793 -3.07929 D7 1.25510 -0.00059 -0.00274 -0.07339 -0.07613 1.17896 D8 0.26804 0.00015 -0.00072 0.00438 0.00364 0.27169 D9 -2.83674 -0.00265 0.00056 0.01774 0.01846 -2.81828 D10 -2.59133 0.00339 -0.00003 0.00370 0.00351 -2.58782 D11 0.32798 -0.00338 0.00070 0.01137 0.01223 0.34021 D12 0.57340 0.00266 0.00011 -0.00267 -0.00272 0.57067 Item Value Threshold Converged? Maximum Force 0.007510 0.000450 NO RMS Force 0.001820 0.000300 NO Maximum Displacement 0.143852 0.001800 NO RMS Displacement 0.044042 0.001200 NO Predicted change in Energy=-4.632375D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.568148 -0.911224 0.453198 2 6 0 0.547511 -0.580049 -0.185609 3 1 0 -1.262441 -0.188196 0.864035 4 1 0 -0.876805 -1.933934 0.623734 5 1 0 1.247563 -1.305579 -0.577284 6 6 0 -1.044243 3.020281 -0.205782 7 6 0 -0.938614 2.365662 0.901330 8 1 0 -1.193442 4.086622 -0.310941 9 1 0 -1.013771 2.595691 -1.202057 10 1 0 0.859689 0.445422 -0.360710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327572 0.000000 3 H 1.083327 2.128668 0.000000 4 H 1.081799 2.125257 1.803901 0.000000 5 H 2.124669 1.081608 3.102590 2.519963 0.000000 6 C 4.014679 3.936555 3.389166 5.025971 4.909527 7 C 3.328069 3.473790 2.574577 4.308991 4.521469 8 H 5.094444 4.982414 4.433893 6.100900 5.924971 9 H 3.903447 3.681860 3.475716 4.885670 4.552349 10 H 2.131116 1.086143 2.530792 3.105781 1.806476 6 7 8 9 10 6 C 0.000000 7 C 1.290496 0.000000 8 H 1.081851 2.120435 0.000000 9 H 1.083406 2.117262 1.746209 0.000000 10 H 3.206066 2.917869 4.180449 2.973444 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.727121 0.598588 0.204379 2 6 0 1.696628 -0.677446 -0.160663 3 1 0 0.850229 1.233540 0.243035 4 1 0 2.633391 1.116111 0.489219 5 1 0 2.577642 -1.302417 -0.216349 6 6 0 -2.196495 -0.251008 0.237090 7 6 0 -1.526578 0.574151 -0.494828 8 1 0 -3.265293 -0.415885 0.207269 9 1 0 -1.788614 -0.895962 1.006138 10 1 0 0.788583 -1.201101 -0.445174 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4708446 2.6435906 2.4460761 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.2847273586 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.011272 0.000057 -0.001105 Ang= -1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175710920344 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000303340 0.000481004 -0.000436931 2 6 0.000400473 0.001722757 0.000240140 3 1 0.000154754 -0.000190097 -0.000144390 4 1 0.000130907 0.000020533 0.000198568 5 1 -0.000208836 0.000086872 -0.000453929 6 6 -0.000771291 -0.000176617 -0.001005231 7 6 0.000160191 -0.000115732 0.000651105 8 1 0.000316609 0.000032181 0.000042872 9 1 0.000281970 0.000235089 0.000238905 10 1 -0.000768117 -0.002095989 0.000668890 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095989 RMS 0.000630356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006954117 RMS 0.001660346 Search for a local minimum. Step number 26 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 DE= -2.77D-05 DEPred=-4.63D-05 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 2.39D-01 DXNew= 1.9810D+00 7.1721D-01 Trust test= 5.97D-01 RLast= 2.39D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 0 1 1 1 0 0 0 0 1 0 ITU= 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.01636 0.03481 0.04025 0.04406 Eigenvalues --- 0.06039 0.06505 0.06627 0.06969 0.07622 Eigenvalues --- 0.08752 0.10108 0.13316 0.21781 0.25619 Eigenvalues --- 0.25985 0.26582 0.28861 0.30204 0.34473 Eigenvalues --- 0.85155 0.94367 5.79131 40.08183 RFO step: Lambda=-2.06370630D-05 EMin= 5.39318158D-04 Quartic linear search produced a step of -0.28114. Iteration 1 RMS(Cart)= 0.01011263 RMS(Int)= 0.00005585 Iteration 2 RMS(Cart)= 0.00006670 RMS(Int)= 0.00002774 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002774 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50875 -0.00076 0.00000 -0.00049 -0.00049 2.50826 R2 2.04719 -0.00028 -0.00037 -0.00001 -0.00038 2.04681 R3 2.04430 -0.00003 -0.00009 0.00008 -0.00001 2.04430 R4 2.04394 -0.00003 -0.00006 0.00009 0.00003 2.04397 R5 6.56451 -0.00128 -0.03807 0.07313 0.03506 6.59957 R6 2.43868 0.00068 0.00024 0.00009 0.00033 2.43902 R7 2.04440 -0.00002 0.00004 0.00001 0.00004 2.04445 R8 2.04734 -0.00030 -0.00055 -0.00060 -0.00116 2.04618 R9 5.51397 0.00062 -0.04541 0.08413 0.03872 5.55269 A1 2.15865 0.00001 -0.00009 -0.00031 -0.00039 2.15826 A2 2.15491 -0.00001 -0.00009 0.00039 0.00030 2.15521 A3 1.96960 0.00000 0.00016 -0.00008 0.00008 1.96969 A4 2.15416 0.00011 -0.00056 0.00127 0.00072 2.15487 A5 1.26763 -0.00020 0.00506 -0.00845 -0.00339 1.26424 A6 2.85431 0.00009 -0.00471 0.00762 0.00290 2.85721 A7 2.20765 -0.00012 -0.00110 0.00035 -0.00076 2.20689 A8 2.19914 0.00015 0.00145 -0.00122 0.00023 2.19937 A9 1.87630 -0.00003 -0.00038 0.00097 0.00059 1.87689 A10 1.76882 -0.00252 0.00091 -0.00562 -0.00467 1.76416 A11 0.29414 -0.00695 0.00032 -0.00308 -0.00287 0.29127 A12 1.58401 0.00208 0.00588 -0.01038 -0.00454 1.57947 D1 3.11998 0.00004 -0.00142 0.00192 0.00051 3.12050 D2 0.04901 0.00004 0.00011 -0.00102 -0.00092 0.04809 D3 -0.01477 0.00020 0.00047 0.00110 0.00157 -0.01319 D4 -3.08573 0.00020 0.00199 -0.00185 0.00014 -3.08560 D5 -2.17201 0.00011 0.02020 -0.03614 -0.01595 -2.18796 D6 -3.07929 -0.00043 -0.00223 -0.00551 -0.00774 -3.08702 D7 1.17896 0.00017 0.02140 -0.03970 -0.01830 1.16067 D8 0.27169 -0.00037 -0.00102 -0.00907 -0.01008 0.26160 D9 -2.81828 0.00290 -0.00519 0.01231 0.00707 -2.81122 D10 -2.58782 -0.00238 -0.00099 0.00427 0.00333 -2.58449 D11 0.34021 0.00239 -0.00344 0.00294 -0.00055 0.33966 D12 0.57067 -0.00289 0.00077 -0.00510 -0.00429 0.56639 Item Value Threshold Converged? Maximum Force 0.006954 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.034712 0.001800 NO RMS Displacement 0.010110 0.001200 NO Predicted change in Energy=-1.426957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.564991 -0.915462 0.454645 2 6 0 0.547619 -0.584783 -0.189184 3 1 0 -1.258414 -0.191950 0.865566 4 1 0 -0.871350 -1.937959 0.630494 5 1 0 1.247476 -1.309991 -0.581844 6 6 0 -1.048582 3.027201 -0.206121 7 6 0 -0.956983 2.371884 0.902033 8 1 0 -1.189404 4.094655 -0.311786 9 1 0 -1.006015 2.603568 -1.201694 10 1 0 0.857942 0.437534 -0.362196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327315 0.000000 3 H 1.083126 2.128043 0.000000 4 H 1.081794 2.125189 1.803781 0.000000 5 H 2.124852 1.081623 3.102337 2.520621 0.000000 6 C 4.026794 3.948996 3.399335 5.038269 4.921817 7 C 3.340727 3.492343 2.581750 4.319238 4.540675 8 H 5.106719 4.992937 4.445886 6.114040 5.934771 9 H 3.914273 3.688433 3.485999 4.899032 4.558330 10 H 2.126632 1.082296 2.526383 3.101427 1.803835 6 7 8 9 10 6 C 0.000000 7 C 1.290672 0.000000 8 H 1.081875 2.120216 0.000000 9 H 1.082794 2.117014 1.746112 0.000000 10 H 3.219561 2.938357 4.191504 2.978388 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.732493 0.598233 0.203483 2 6 0 1.703908 -0.677776 -0.160862 3 1 0 0.854342 1.231033 0.243184 4 1 0 2.638179 1.118194 0.485712 5 1 0 2.585572 -1.301768 -0.217528 6 6 0 -2.202579 -0.255783 0.233919 7 6 0 -1.536427 0.583745 -0.485294 8 1 0 -3.269942 -0.428503 0.197051 9 1 0 -1.791996 -0.911062 0.991860 10 1 0 0.799477 -1.198412 -0.447755 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4551843 2.6274736 2.4281613 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.2407138358 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002988 -0.000111 -0.000356 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175692061939 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085854 0.000092144 -0.000179795 2 6 0.000400789 0.000354933 0.000726140 3 1 0.000069292 -0.000109637 -0.000053526 4 1 0.000039026 0.000002385 0.000070576 5 1 -0.000253242 -0.000006477 -0.000506700 6 6 -0.000281813 -0.000130785 -0.000506060 7 6 -0.000013171 -0.000071380 0.000419484 8 1 0.000155001 0.000017369 0.000023453 9 1 0.000133873 0.000114409 -0.000018037 10 1 -0.000163902 -0.000262961 0.000024463 ------------------------------------------------------------------- Cartesian Forces: Max 0.000726140 RMS 0.000251388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001006549 RMS 0.000269947 Search for a local minimum. Step number 27 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 25 26 27 DE= -1.89D-05 DEPred=-1.43D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 1.9810D+00 1.8091D-01 Trust test= 1.32D+00 RLast= 6.03D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 0 1 1 1 0 0 0 0 1 ITU= 0 0 0 0 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.01637 0.03238 0.04027 0.04331 Eigenvalues --- 0.05883 0.06438 0.06573 0.07053 0.07779 Eigenvalues --- 0.08621 0.10349 0.13268 0.21756 0.25128 Eigenvalues --- 0.25972 0.26567 0.28387 0.30001 0.33833 Eigenvalues --- 0.84365 0.94381 5.72699 39.74791 RFO step: Lambda=-6.68815593D-06 EMin= 3.46453581D-04 Quartic linear search produced a step of 0.33117. Iteration 1 RMS(Cart)= 0.01902895 RMS(Int)= 0.00016693 Iteration 2 RMS(Cart)= 0.00022835 RMS(Int)= 0.00001619 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50826 -0.00009 -0.00016 0.00009 -0.00007 2.50819 R2 2.04681 -0.00014 -0.00013 -0.00014 -0.00026 2.04655 R3 2.04430 0.00000 0.00000 0.00004 0.00004 2.04433 R4 2.04397 0.00002 0.00001 0.00015 0.00016 2.04413 R5 6.59957 -0.00023 0.01161 0.04862 0.06023 6.65980 R6 2.43902 0.00043 0.00011 0.00035 0.00046 2.43948 R7 2.04445 -0.00001 0.00001 0.00014 0.00016 2.04460 R8 2.04618 -0.00002 -0.00038 0.00018 -0.00020 2.04598 R9 5.55269 0.00006 0.01282 0.05724 0.07007 5.62275 A1 2.15826 0.00003 -0.00013 0.00018 0.00005 2.15831 A2 2.15521 -0.00001 0.00010 -0.00011 -0.00001 2.15520 A3 1.96969 -0.00002 0.00003 -0.00007 -0.00005 1.96964 A4 2.15487 -0.00011 0.00024 -0.00073 -0.00051 2.15437 A5 1.26424 0.00004 -0.00112 -0.00587 -0.00700 1.25724 A6 2.85721 0.00008 0.00096 0.00707 0.00804 2.86525 A7 2.20689 -0.00010 -0.00025 -0.00102 -0.00128 2.20561 A8 2.19937 0.00015 0.00008 0.00155 0.00162 2.20098 A9 1.87689 -0.00005 0.00020 -0.00049 -0.00030 1.87659 A10 1.76416 -0.00057 -0.00154 -0.00373 -0.00533 1.75883 A11 0.29127 -0.00101 -0.00095 -0.00156 -0.00247 0.28880 A12 1.57947 0.00008 -0.00150 -0.00835 -0.00980 1.56967 D1 3.12050 0.00005 0.00017 0.00148 0.00162 3.12212 D2 0.04809 -0.00004 -0.00031 -0.00168 -0.00197 0.04612 D3 -0.01319 0.00011 0.00052 0.00262 0.00312 -0.01007 D4 -3.08560 0.00002 0.00004 -0.00054 -0.00047 -3.08607 D5 -2.18796 0.00004 -0.00528 -0.02585 -0.03113 -2.21908 D6 -3.08702 0.00009 -0.00256 0.00004 -0.00251 -3.08954 D7 1.16067 -0.00016 -0.00606 -0.03023 -0.03631 1.12436 D8 0.26160 -0.00011 -0.00334 -0.00435 -0.00769 0.25391 D9 -2.81122 0.00052 0.00234 0.00871 0.01106 -2.80016 D10 -2.58449 -0.00026 0.00110 0.00275 0.00385 -2.58064 D11 0.33966 0.00027 -0.00018 0.00290 0.00272 0.34237 D12 0.56639 -0.00051 -0.00142 -0.00307 -0.00449 0.56190 Item Value Threshold Converged? Maximum Force 0.001007 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.065503 0.001800 NO RMS Displacement 0.019027 0.001200 NO Predicted change in Energy=-5.101784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.559311 -0.923522 0.458504 2 6 0 0.549224 -0.594618 -0.193141 3 1 0 -1.252158 -0.199000 0.868247 4 1 0 -0.861820 -1.945535 0.643710 5 1 0 1.247666 -1.321323 -0.585787 6 6 0 -1.055527 3.040211 -0.206419 7 6 0 -0.991645 2.380026 0.901073 8 1 0 -1.182730 4.109715 -0.309439 9 1 0 -0.992076 2.622015 -1.203063 10 1 0 0.855677 0.426727 -0.373773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327278 0.000000 3 H 1.082986 2.127918 0.000000 4 H 1.081815 2.125168 1.803654 0.000000 5 H 2.124607 1.081708 3.102087 2.520165 0.000000 6 C 4.049634 3.973334 3.418488 5.061414 4.946878 7 C 3.360983 3.524214 2.592358 4.335155 4.574412 8 H 5.129510 5.014374 4.467303 6.138203 5.956456 9 H 3.939407 3.707058 3.509430 4.928495 4.576832 10 H 2.125570 1.081521 2.525295 3.100435 1.803964 6 7 8 9 10 6 C 0.000000 7 C 1.290916 0.000000 8 H 1.081958 2.119830 0.000000 9 H 1.082688 2.118006 1.745899 0.000000 10 H 3.242068 2.975433 4.209946 2.986838 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.742008 0.598215 0.200775 2 6 0 1.717807 -0.678610 -0.160888 3 1 0 0.861411 1.227277 0.241874 4 1 0 2.646509 1.122996 0.477914 5 1 0 2.602162 -1.298942 -0.217414 6 6 0 -2.214750 -0.263718 0.226731 7 6 0 -1.551984 0.600021 -0.466925 8 1 0 -3.279899 -0.446619 0.175364 9 1 0 -1.803714 -0.937461 0.967902 10 1 0 0.815050 -1.202705 -0.443806 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4334884 2.5985459 2.3956786 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.1475183174 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004631 -0.000068 -0.000536 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175685826048 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000089896 -0.000002552 -0.000010103 2 6 0.000272275 0.000052440 0.000674753 3 1 0.000024892 -0.000030596 -0.000027963 4 1 -0.000002249 0.000003302 0.000002598 5 1 -0.000211462 0.000052277 -0.000454427 6 6 0.000258323 -0.000175271 -0.000130356 7 6 -0.000200862 -0.000002972 0.000000135 8 1 -0.000021505 -0.000006456 0.000011223 9 1 -0.000032502 0.000046301 0.000026692 10 1 0.000002986 0.000063527 -0.000092552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000674753 RMS 0.000179688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308485 RMS 0.000088995 Search for a local minimum. Step number 28 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 DE= -6.24D-06 DEPred=-5.10D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.9810D+00 3.1917D-01 Trust test= 1.22D+00 RLast= 1.06D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 0 1 1 1 0 0 0 0 ITU= 1 0 0 0 0 0 0 0 Eigenvalues --- 0.00030 0.01635 0.02921 0.03889 0.04551 Eigenvalues --- 0.05615 0.06494 0.06751 0.07019 0.07933 Eigenvalues --- 0.08581 0.10342 0.13082 0.22136 0.24807 Eigenvalues --- 0.25978 0.26776 0.27945 0.29902 0.33559 Eigenvalues --- 0.84915 0.94677 5.56067 39.69179 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 RFO step: Lambda=-5.46695248D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43624 -0.43624 Iteration 1 RMS(Cart)= 0.01220593 RMS(Int)= 0.00007032 Iteration 2 RMS(Cart)= 0.00009713 RMS(Int)= 0.00001363 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50819 0.00005 -0.00003 -0.00005 -0.00008 2.50812 R2 2.04655 -0.00005 -0.00012 -0.00014 -0.00026 2.04629 R3 2.04433 0.00000 0.00002 0.00004 0.00005 2.04439 R4 2.04413 -0.00001 0.00007 0.00000 0.00007 2.04420 R5 6.65980 -0.00012 0.02627 0.01078 0.03706 6.69686 R6 2.43948 0.00000 0.00020 -0.00016 0.00004 2.43951 R7 2.04460 0.00000 0.00007 0.00018 0.00025 2.04486 R8 2.04598 -0.00004 -0.00009 -0.00028 -0.00037 2.04562 R9 5.62275 0.00000 0.03057 0.01274 0.04330 5.66606 A1 2.15831 0.00000 0.00002 -0.00001 0.00001 2.15832 A2 2.15520 0.00001 0.00000 0.00009 0.00009 2.15529 A3 1.96964 0.00000 -0.00002 -0.00009 -0.00011 1.96953 A4 2.15437 -0.00003 -0.00022 0.00030 0.00007 2.15443 A5 1.25724 0.00001 -0.00305 -0.00091 -0.00397 1.25327 A6 2.86525 0.00003 0.00351 0.00076 0.00427 2.86951 A7 2.20561 -0.00004 -0.00056 -0.00066 -0.00123 2.20438 A8 2.20098 0.00006 0.00070 0.00127 0.00197 2.20295 A9 1.87659 -0.00002 -0.00013 -0.00060 -0.00074 1.87585 A10 1.75883 -0.00017 -0.00232 -0.00135 -0.00372 1.75511 A11 0.28880 0.00018 -0.00108 -0.00022 -0.00126 0.28754 A12 1.56967 -0.00031 -0.00428 -0.00292 -0.00716 1.56251 D1 3.12212 0.00005 0.00071 0.00034 0.00103 3.12315 D2 0.04612 -0.00003 -0.00086 -0.00045 -0.00129 0.04484 D3 -0.01007 0.00004 0.00136 0.00066 0.00200 -0.00807 D4 -3.08607 -0.00003 -0.00021 -0.00013 -0.00032 -3.08639 D5 -2.21908 0.00000 -0.01358 -0.00731 -0.02088 -2.23997 D6 -3.08954 0.00014 -0.00110 0.00084 -0.00025 -3.08978 D7 1.12436 -0.00020 -0.01584 -0.00924 -0.02509 1.09927 D8 0.25391 -0.00006 -0.00336 -0.00110 -0.00445 0.24946 D9 -2.80016 -0.00007 0.00482 0.00134 0.00617 -2.79399 D10 -2.58064 0.00003 0.00168 -0.00036 0.00132 -2.57932 D11 0.34237 -0.00003 0.00118 0.00238 0.00357 0.34594 D12 0.56190 0.00007 -0.00196 0.00068 -0.00128 0.56062 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.042416 0.001800 NO RMS Displacement 0.012205 0.001200 NO Predicted change in Energy=-1.540869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.555859 -0.928886 0.461260 2 6 0 0.549912 -0.600640 -0.195311 3 1 0 -1.248641 -0.204058 0.870209 4 1 0 -0.855506 -1.950667 0.652466 5 1 0 1.248026 -1.327661 -0.588061 6 6 0 -1.059027 3.048098 -0.206743 7 6 0 -1.014091 2.384851 0.899872 8 1 0 -1.177891 4.118913 -0.307473 9 1 0 -0.983151 2.634158 -1.204084 10 1 0 0.853527 0.420588 -0.382222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327238 0.000000 3 H 1.082849 2.127770 0.000000 4 H 1.081843 2.125205 1.803499 0.000000 5 H 2.124640 1.081746 3.101996 2.520296 0.000000 6 C 4.063965 3.987745 3.431079 5.076151 4.961366 7 C 3.373901 3.543824 2.599682 4.345465 4.594982 8 H 5.143749 5.027134 4.481074 6.153472 5.969001 9 H 3.956164 3.719116 3.525429 4.948099 4.588424 10 H 2.125773 1.081677 2.525446 3.100681 1.803988 6 7 8 9 10 6 C 0.000000 7 C 1.290935 0.000000 8 H 1.082091 2.119313 0.000000 9 H 1.082494 2.118902 1.745375 0.000000 10 H 3.254606 2.998347 4.220172 2.991444 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.748298 0.598287 0.198603 2 6 0 1.726047 -0.679231 -0.160582 3 1 0 0.866554 1.225450 0.240499 4 1 0 2.652372 1.125871 0.471894 5 1 0 2.611488 -1.298082 -0.217068 6 6 0 -2.222037 -0.268724 0.221806 7 6 0 -1.561701 0.610273 -0.454828 8 1 0 -3.285866 -0.457146 0.161092 9 1 0 -1.811808 -0.953368 0.953085 10 1 0 0.823617 -1.206349 -0.439493 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4176145 2.5810943 2.3758209 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.0896327173 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002730 -0.000054 -0.000273 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175683635484 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039551 -0.000033139 0.000085462 2 6 0.000281212 0.000121782 0.000475790 3 1 -0.000024022 0.000038205 -0.000012471 4 1 -0.000003661 0.000008709 -0.000030023 5 1 -0.000199399 0.000057352 -0.000390028 6 6 0.000408385 -0.000057898 -0.000017515 7 6 -0.000245025 -0.000066592 -0.000108879 8 1 -0.000077013 -0.000015326 0.000008129 9 1 -0.000077470 -0.000038396 0.000020300 10 1 -0.000023457 -0.000014697 -0.000030764 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475790 RMS 0.000162399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000264590 RMS 0.000088822 Search for a local minimum. Step number 29 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 DE= -2.19D-06 DEPred=-1.54D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 1.9810D+00 2.0128D-01 Trust test= 1.42D+00 RLast= 6.71D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 1 1 1 0 0 0 ITU= 0 1 0 0 0 0 0 0 0 Eigenvalues --- 0.00026 0.01673 0.02354 0.03797 0.04710 Eigenvalues --- 0.05432 0.06484 0.06907 0.07283 0.07865 Eigenvalues --- 0.08469 0.09874 0.12828 0.22023 0.24446 Eigenvalues --- 0.26028 0.26796 0.27445 0.29914 0.33592 Eigenvalues --- 0.85550 0.95302 5.49858 39.27043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 RFO step: Lambda=-4.25688778D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72075 -0.73454 0.01379 Iteration 1 RMS(Cart)= 0.00931426 RMS(Int)= 0.00004375 Iteration 2 RMS(Cart)= 0.00006013 RMS(Int)= 0.00000915 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50812 0.00007 -0.00005 0.00007 0.00002 2.50814 R2 2.04629 0.00004 -0.00018 -0.00015 -0.00034 2.04595 R3 2.04439 -0.00001 0.00004 -0.00004 0.00000 2.04438 R4 2.04420 -0.00003 0.00005 0.00001 0.00006 2.04426 R5 6.69686 -0.00020 0.02588 0.00036 0.02624 6.72309 R6 2.43951 -0.00008 0.00002 -0.00002 0.00000 2.43951 R7 2.04486 -0.00001 0.00018 0.00007 0.00025 2.04510 R8 2.04562 -0.00001 -0.00026 -0.00020 -0.00046 2.04516 R9 5.66606 0.00001 0.03024 -0.00006 0.03019 5.69624 A1 2.15832 -0.00002 0.00001 0.00004 0.00005 2.15837 A2 2.15529 0.00000 0.00006 -0.00006 0.00001 2.15530 A3 1.96953 0.00002 -0.00008 0.00001 -0.00007 1.96947 A4 2.15443 0.00002 0.00006 -0.00047 -0.00042 2.15401 A5 1.25327 -0.00008 -0.00277 0.00047 -0.00231 1.25096 A6 2.86951 0.00007 0.00296 0.00008 0.00305 2.87256 A7 2.20438 0.00001 -0.00087 -0.00046 -0.00133 2.20305 A8 2.20295 -0.00004 0.00140 0.00070 0.00210 2.20505 A9 1.87585 0.00003 -0.00053 -0.00024 -0.00077 1.87508 A10 1.75511 -0.00026 -0.00261 -0.00073 -0.00336 1.75175 A11 0.28754 -0.00013 -0.00087 -0.00016 -0.00100 0.28654 A12 1.56251 -0.00019 -0.00502 -0.00101 -0.00600 1.55651 D1 3.12315 0.00005 0.00072 0.00001 0.00072 3.12387 D2 0.04484 -0.00001 -0.00090 -0.00043 -0.00132 0.04352 D3 -0.00807 0.00001 0.00140 0.00023 0.00162 -0.00646 D4 -3.08639 -0.00005 -0.00022 -0.00021 -0.00042 -3.08681 D5 -2.23997 -0.00003 -0.01462 -0.00235 -0.01697 -2.25694 D6 -3.08978 0.00007 -0.00014 -0.00046 -0.00060 -3.09038 D7 1.09927 -0.00016 -0.01758 -0.00363 -0.02122 1.07805 D8 0.24946 -0.00006 -0.00310 -0.00174 -0.00485 0.24461 D9 -2.79399 -0.00001 0.00429 -0.00019 0.00411 -2.78989 D10 -2.57932 -0.00012 0.00090 -0.00066 0.00023 -2.57909 D11 0.34594 0.00012 0.00253 0.00150 0.00403 0.34997 D12 0.56062 0.00001 -0.00086 0.00102 0.00015 0.56077 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.032732 0.001800 NO RMS Displacement 0.009314 0.001200 NO Predicted change in Energy=-1.074738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.553315 -0.933143 0.463578 2 6 0 0.549965 -0.604443 -0.196966 3 1 0 -1.246325 -0.208770 0.872474 4 1 0 -0.849969 -1.954988 0.659054 5 1 0 1.247869 -1.331487 -0.590131 6 6 0 -1.060840 3.053711 -0.207288 7 6 0 -1.031412 2.388282 0.898539 8 1 0 -1.173502 4.125521 -0.305946 9 1 0 -0.976019 2.643374 -1.205134 10 1 0 0.850846 0.416640 -0.388267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327248 0.000000 3 H 1.082670 2.127655 0.000000 4 H 1.081841 2.125219 1.803309 0.000000 5 H 2.124439 1.081777 3.101726 2.519948 0.000000 6 C 4.074634 3.997110 3.441522 5.087443 4.970580 7 C 3.383731 3.557708 2.606060 4.353650 4.609549 8 H 5.154307 5.035352 4.492221 6.165102 5.976850 9 H 3.969225 3.727377 3.538961 4.963468 4.596022 10 H 2.125846 1.081544 2.525615 3.100689 1.803975 6 7 8 9 10 6 C 0.000000 7 C 1.290935 0.000000 8 H 1.082221 2.118719 0.000000 9 H 1.082251 2.119806 1.744792 0.000000 10 H 3.262122 3.014322 4.226175 2.993835 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.753399 0.598240 0.196710 2 6 0 1.731254 -0.679916 -0.160242 3 1 0 0.871537 1.224895 0.239131 4 1 0 2.657752 1.127046 0.466691 5 1 0 2.617157 -1.298180 -0.216513 6 6 0 -2.227035 -0.272592 0.217811 7 6 0 -1.568838 0.618357 -0.445138 8 1 0 -3.289922 -0.464585 0.149905 9 1 0 -1.818022 -0.965248 0.941831 10 1 0 0.828820 -1.208467 -0.435891 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4038248 2.5689754 2.3616241 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.0487560390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002076 -0.000065 -0.000118 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175682008877 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047245 -0.000044601 0.000141651 2 6 0.000213084 0.000025724 0.000378985 3 1 -0.000084843 0.000116506 0.000008658 4 1 -0.000012931 0.000001167 -0.000057946 5 1 -0.000164397 0.000074845 -0.000359102 6 6 0.000396301 0.000066177 0.000081342 7 6 -0.000234893 -0.000135273 -0.000181363 8 1 -0.000080131 -0.000010473 0.000004337 9 1 -0.000068639 -0.000128135 -0.000005819 10 1 -0.000010796 0.000034063 -0.000010743 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396301 RMS 0.000153129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000227783 RMS 0.000096744 Search for a local minimum. Step number 30 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 DE= -1.63D-06 DEPred=-1.07D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 4.97D-02 DXNew= 1.9810D+00 1.4911D-01 Trust test= 1.51D+00 RLast= 4.97D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 1 1 1 0 0 ITU= 0 0 1 0 0 0 0 0 0 0 Eigenvalues --- 0.00025 0.01361 0.01824 0.03680 0.04375 Eigenvalues --- 0.05527 0.06418 0.06650 0.06971 0.07714 Eigenvalues --- 0.08371 0.10108 0.12706 0.21878 0.24448 Eigenvalues --- 0.26053 0.26537 0.27399 0.31074 0.34327 Eigenvalues --- 0.85722 0.94408 5.41460 38.80795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 RFO step: Lambda=-4.16109365D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.79072 -2.17853 0.16364 0.22417 Iteration 1 RMS(Cart)= 0.00935283 RMS(Int)= 0.00004494 Iteration 2 RMS(Cart)= 0.00006263 RMS(Int)= 0.00000637 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50814 0.00007 0.00008 -0.00003 0.00005 2.50819 R2 2.04595 0.00014 -0.00044 0.00006 -0.00039 2.04556 R3 2.04438 -0.00001 -0.00003 0.00003 -0.00001 2.04438 R4 2.04426 -0.00003 0.00004 -0.00003 0.00001 2.04428 R5 6.72309 -0.00018 0.01911 -0.00009 0.01902 6.74211 R6 2.43951 -0.00011 -0.00012 0.00001 -0.00011 2.43940 R7 2.04510 0.00000 0.00031 -0.00001 0.00030 2.04540 R8 2.04516 0.00005 -0.00063 -0.00012 -0.00075 2.04441 R9 5.69624 -0.00002 0.02156 -0.00128 0.02028 5.71652 A1 2.15837 -0.00004 0.00008 0.00005 0.00013 2.15850 A2 2.15530 0.00000 -0.00002 -0.00014 -0.00015 2.15515 A3 1.96947 0.00004 -0.00007 0.00008 0.00001 1.96948 A4 2.15401 0.00010 -0.00067 0.00018 -0.00048 2.15354 A5 1.25096 -0.00017 -0.00102 0.00060 -0.00042 1.25055 A6 2.87256 0.00008 0.00200 -0.00073 0.00127 2.87383 A7 2.20305 0.00006 -0.00162 -0.00003 -0.00164 2.20141 A8 2.20505 -0.00014 0.00263 -0.00018 0.00246 2.20751 A9 1.87508 0.00008 -0.00102 0.00020 -0.00082 1.87426 A10 1.75175 -0.00022 -0.00339 -0.00031 -0.00368 1.74807 A11 0.28654 -0.00001 -0.00076 -0.00007 -0.00084 0.28569 A12 1.55651 -0.00023 -0.00578 -0.00083 -0.00663 1.54987 D1 3.12387 0.00005 0.00053 -0.00040 0.00014 3.12401 D2 0.04352 0.00001 -0.00142 -0.00062 -0.00205 0.04146 D3 -0.00646 -0.00003 0.00142 -0.00026 0.00117 -0.00529 D4 -3.08681 -0.00007 -0.00053 -0.00048 -0.00102 -3.08783 D5 -2.25694 -0.00005 -0.01531 -0.00329 -0.01860 -2.27554 D6 -3.09038 0.00003 -0.00041 -0.00045 -0.00086 -3.09125 D7 1.07805 -0.00015 -0.02013 -0.00455 -0.02467 1.05339 D8 0.24461 -0.00006 -0.00523 -0.00170 -0.00693 0.23768 D9 -2.78989 -0.00006 0.00249 0.00051 0.00300 -2.78688 D10 -2.57909 -0.00008 -0.00096 -0.00009 -0.00106 -2.58014 D11 0.34997 0.00008 0.00523 0.00066 0.00589 0.35587 D12 0.56077 0.00006 0.00178 0.00005 0.00183 0.56261 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.031473 0.001800 NO RMS Displacement 0.009345 0.001200 NO Predicted change in Energy=-9.255656D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551242 -0.937818 0.466494 2 6 0 0.548623 -0.606389 -0.198422 3 1 0 -1.245166 -0.215410 0.876772 4 1 0 -0.843182 -1.960395 0.665194 5 1 0 1.247204 -1.332062 -0.592935 6 6 0 -1.060721 3.058256 -0.208471 7 6 0 -1.048066 2.390504 0.896205 8 1 0 -1.167573 4.131054 -0.304558 9 1 0 -0.967931 2.651905 -1.206810 10 1 0 0.845355 0.415052 -0.393555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327275 0.000000 3 H 1.082466 2.127577 0.000000 4 H 1.081838 2.125155 1.803144 0.000000 5 H 2.124200 1.081784 3.101428 2.519405 0.000000 6 C 4.084576 4.002464 3.453790 5.098772 4.974859 7 C 3.392523 3.567772 2.613430 4.361842 4.619881 8 H 5.164092 5.039838 4.504810 6.176682 5.979962 9 H 3.982422 3.732728 3.555231 4.979284 4.599527 10 H 2.126129 1.081420 2.526162 3.100783 1.803785 6 7 8 9 10 6 C 0.000000 7 C 1.290876 0.000000 8 H 1.082379 2.117930 0.000000 9 H 1.081856 2.120712 1.744075 0.000000 10 H 3.264033 3.025052 4.227111 2.992140 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.759101 0.597870 0.194474 2 6 0 1.733592 -0.681014 -0.159737 3 1 0 0.878883 1.226450 0.237298 4 1 0 2.665284 1.125452 0.460675 5 1 0 2.618370 -1.300888 -0.216138 6 6 0 -2.230818 -0.276167 0.213450 7 6 0 -1.574430 0.626786 -0.434772 8 1 0 -3.293002 -0.470287 0.138435 9 1 0 -1.824051 -0.976494 0.930733 10 1 0 0.829841 -1.209080 -0.431492 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3916017 2.5601439 2.3500967 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.0169398201 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002061 -0.000112 0.000145 Ang= -0.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175679402734 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175239 -0.000047580 0.000182414 2 6 0.000144399 -0.000072535 0.000293253 3 1 -0.000157687 0.000204013 0.000018653 4 1 -0.000027450 -0.000007199 -0.000075318 5 1 -0.000128626 0.000074426 -0.000345960 6 6 0.000192098 0.000255563 0.000155317 7 6 -0.000161971 -0.000255024 -0.000165716 8 1 -0.000021783 0.000006354 -0.000001308 9 1 0.000006745 -0.000242767 -0.000091902 10 1 -0.000020963 0.000084749 0.000030566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345960 RMS 0.000154382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303604 RMS 0.000124748 Search for a local minimum. Step number 31 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 DE= -2.61D-06 DEPred=-9.26D-07 R= 2.82D+00 TightC=F SS= 1.41D+00 RLast= 4.36D-02 DXNew= 1.9810D+00 1.3082D-01 Trust test= 2.82D+00 RLast= 4.36D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 1 1 1 0 ITU= 0 0 0 1 0 0 0 0 0 0 0 Eigenvalues --- 0.00027 0.00509 0.01840 0.03508 0.04111 Eigenvalues --- 0.05747 0.06078 0.06546 0.06947 0.07720 Eigenvalues --- 0.08255 0.11461 0.12651 0.21784 0.24577 Eigenvalues --- 0.25955 0.26442 0.27423 0.32076 0.38391 Eigenvalues --- 0.85274 0.94001 5.34142 38.45768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-5.33978185D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.17678 -0.95439 -0.48779 0.26443 0.00097 Iteration 1 RMS(Cart)= 0.01187605 RMS(Int)= 0.00007076 Iteration 2 RMS(Cart)= 0.00009581 RMS(Int)= 0.00000795 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50819 0.00003 0.00009 0.00001 0.00010 2.50829 R2 2.04556 0.00024 -0.00046 0.00003 -0.00043 2.04514 R3 2.04438 0.00000 -0.00002 -0.00001 -0.00003 2.04435 R4 2.04428 -0.00001 0.00001 0.00002 0.00003 2.04431 R5 6.74211 -0.00015 0.01832 -0.00392 0.01440 6.75651 R6 2.43940 -0.00004 -0.00014 -0.00002 -0.00016 2.43924 R7 2.04540 0.00001 0.00034 0.00000 0.00034 2.04574 R8 2.04441 0.00018 -0.00088 0.00004 -0.00085 2.04356 R9 5.71652 -0.00008 0.01901 -0.00660 0.01241 5.72893 A1 2.15850 -0.00006 0.00016 -0.00006 0.00010 2.15860 A2 2.15515 0.00002 -0.00020 0.00007 -0.00013 2.15502 A3 1.96948 0.00005 0.00003 -0.00001 0.00002 1.96950 A4 2.15354 0.00019 -0.00067 -0.00003 -0.00071 2.15283 A5 1.25055 -0.00030 0.00006 0.00144 0.00150 1.25205 A6 2.87383 0.00012 0.00103 -0.00132 -0.00030 2.87353 A7 2.20141 0.00013 -0.00190 0.00001 -0.00189 2.19952 A8 2.20751 -0.00026 0.00284 -0.00003 0.00281 2.21032 A9 1.87426 0.00013 -0.00094 0.00001 -0.00093 1.87333 A10 1.74807 -0.00020 -0.00408 -0.00023 -0.00434 1.74373 A11 0.28569 0.00005 -0.00088 0.00002 -0.00084 0.28486 A12 1.54987 -0.00024 -0.00723 -0.00091 -0.00812 1.54176 D1 3.12401 0.00007 0.00005 0.00011 0.00016 3.12417 D2 0.04146 0.00004 -0.00237 -0.00026 -0.00264 0.03883 D3 -0.00529 -0.00005 0.00121 -0.00003 0.00118 -0.00411 D4 -3.08783 -0.00008 -0.00121 -0.00041 -0.00162 -3.08945 D5 -2.27554 -0.00008 -0.02009 -0.00361 -0.02371 -2.29925 D6 -3.09125 -0.00001 -0.00108 -0.00031 -0.00139 -3.09264 D7 1.05339 -0.00013 -0.02705 -0.00573 -0.03279 1.02060 D8 0.23768 -0.00006 -0.00804 -0.00243 -0.01047 0.22721 D9 -2.78688 -0.00003 0.00280 0.00070 0.00351 -2.78337 D10 -2.58014 -0.00001 -0.00155 0.00007 -0.00149 -2.58163 D11 0.35587 0.00001 0.00688 0.00063 0.00752 0.36339 D12 0.56261 0.00003 0.00254 0.00000 0.00253 0.56513 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.036015 0.001800 NO RMS Displacement 0.011854 0.001200 NO Predicted change in Energy=-2.053122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.549152 -0.943801 0.470645 2 6 0 0.545534 -0.606698 -0.200044 3 1 0 -1.245068 -0.225219 0.883663 4 1 0 -0.833662 -1.967851 0.672422 5 1 0 1.245795 -1.329319 -0.597219 6 6 0 -1.059054 3.062505 -0.210445 7 6 0 -1.067124 2.391578 0.892247 8 1 0 -1.158689 4.136492 -0.302988 9 1 0 -0.956790 2.661147 -1.209392 10 1 0 0.835509 0.415862 -0.398974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327328 0.000000 3 H 1.082240 2.127488 0.000000 4 H 1.081822 2.125115 1.802954 0.000000 5 H 2.123862 1.081801 3.101039 2.518701 0.000000 6 C 4.095653 4.004730 3.469986 5.112214 4.974941 7 C 3.401588 3.575392 2.622854 4.371207 4.627437 8 H 5.174883 5.041113 4.521075 6.190320 5.978561 9 H 3.998042 3.735582 3.577022 4.998400 4.598907 10 H 2.126548 1.081336 2.526845 3.100985 1.803688 6 7 8 9 10 6 C 0.000000 7 C 1.290790 0.000000 8 H 1.082561 2.117001 0.000000 9 H 1.081407 2.121728 1.743265 0.000000 10 H 3.260312 3.031620 4.222455 2.985032 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.766474 0.597069 0.191346 2 6 0 1.733304 -0.682798 -0.158855 3 1 0 0.889886 1.230269 0.234877 4 1 0 2.676335 1.120887 0.452315 5 1 0 2.615129 -1.306862 -0.215625 6 6 0 -2.234175 -0.279806 0.207995 7 6 0 -1.579167 0.636993 -0.421754 8 1 0 -3.295591 -0.475495 0.124099 9 1 0 -1.830765 -0.989548 0.917199 10 1 0 0.826395 -1.207995 -0.425262 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3808308 2.5531791 2.3392959 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 63.9888883651 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002395 -0.000175 0.000455 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175676133559 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000333481 -0.000022821 0.000203527 2 6 0.000057606 -0.000190694 0.000216350 3 1 -0.000240409 0.000302818 0.000033234 4 1 -0.000039895 -0.000020591 -0.000093142 5 1 -0.000084384 0.000087004 -0.000337414 6 6 -0.000081230 0.000483255 0.000202725 7 6 -0.000068039 -0.000406755 -0.000112608 8 1 0.000059555 0.000027071 -0.000005991 9 1 0.000106257 -0.000370256 -0.000188619 10 1 -0.000042941 0.000110969 0.000081937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000483255 RMS 0.000200217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000462402 RMS 0.000174513 Search for a local minimum. Step number 32 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 DE= -3.27D-06 DEPred=-2.05D-06 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 1.9810D+00 1.4388D-01 Trust test= 1.59D+00 RLast= 4.80D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 1 1 1 ITU= 0 0 0 0 1 0 0 0 0 0 0 0 Eigenvalues --- 0.00028 0.00224 0.01832 0.03429 0.04108 Eigenvalues --- 0.05676 0.06055 0.06545 0.06979 0.07693 Eigenvalues --- 0.08275 0.12308 0.13047 0.21831 0.24525 Eigenvalues --- 0.25878 0.26490 0.27417 0.32407 0.41819 Eigenvalues --- 0.86532 0.95229 5.18939 38.32871 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-8.84292320D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.80475 -2.71426 1.15153 -0.67105 0.42903 Iteration 1 RMS(Cart)= 0.01507154 RMS(Int)= 0.00014215 Iteration 2 RMS(Cart)= 0.00011101 RMS(Int)= 0.00002604 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50829 -0.00004 0.00017 -0.00005 0.00012 2.50840 R2 2.04514 0.00037 -0.00039 0.00008 -0.00031 2.04483 R3 2.04435 0.00001 -0.00007 0.00003 -0.00004 2.04431 R4 2.04431 0.00001 0.00003 -0.00006 -0.00003 2.04428 R5 6.75651 -0.00013 -0.00086 -0.00792 -0.00877 6.74774 R6 2.43924 0.00007 -0.00021 0.00003 -0.00018 2.43906 R7 2.04574 0.00002 0.00030 0.00001 0.00031 2.04605 R8 2.04356 0.00032 -0.00080 -0.00003 -0.00083 2.04274 R9 5.72893 -0.00013 -0.00731 -0.01249 -0.01980 5.70913 A1 2.15860 -0.00009 0.00007 -0.00005 0.00002 2.15861 A2 2.15502 0.00003 -0.00013 -0.00005 -0.00018 2.15484 A3 1.96950 0.00007 0.00005 0.00010 0.00016 1.96966 A4 2.15283 0.00031 -0.00097 0.00043 -0.00053 2.15230 A5 1.25205 -0.00046 0.00423 0.00249 0.00673 1.25877 A6 2.87353 0.00016 -0.00278 -0.00279 -0.00559 2.86794 A7 2.19952 0.00020 -0.00171 -0.00006 -0.00177 2.19775 A8 2.21032 -0.00038 0.00250 0.00005 0.00255 2.21287 A9 1.87333 0.00018 -0.00080 0.00000 -0.00080 1.87253 A10 1.74373 -0.00021 -0.00370 -0.00037 -0.00405 1.73969 A11 0.28486 0.00002 -0.00044 0.00003 -0.00043 0.28443 A12 1.54176 -0.00022 -0.00700 -0.00120 -0.00822 1.53354 D1 3.12417 0.00009 -0.00010 -0.00006 -0.00010 3.12408 D2 0.03883 0.00007 -0.00266 -0.00060 -0.00333 0.03550 D3 -0.00411 -0.00007 0.00059 0.00001 0.00067 -0.00344 D4 -3.08945 -0.00010 -0.00197 -0.00053 -0.00257 -3.09202 D5 -2.29925 -0.00010 -0.02102 -0.00415 -0.02518 -2.32443 D6 -3.09264 -0.00005 -0.00177 0.00000 -0.00179 -3.09443 D7 1.02060 -0.00011 -0.03111 -0.00775 -0.03883 0.98177 D8 0.22721 -0.00006 -0.01186 -0.00360 -0.01544 0.21177 D9 -2.78337 0.00005 0.00196 0.00097 0.00293 -2.78045 D10 -2.58163 0.00005 -0.00223 0.00017 -0.00207 -2.58370 D11 0.36339 -0.00005 0.00766 0.00072 0.00839 0.37178 D12 0.56513 -0.00005 0.00348 -0.00008 0.00339 0.56853 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.033926 0.001800 NO RMS Displacement 0.015057 0.001200 NO Predicted change in Energy=-2.045731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.548372 -0.950423 0.476163 2 6 0 0.538721 -0.601586 -0.200967 3 1 0 -1.248325 -0.239430 0.895024 4 1 0 -0.821253 -1.977547 0.678260 5 1 0 1.242976 -1.317140 -0.603792 6 6 0 -1.053333 3.063207 -0.213869 7 6 0 -1.082141 2.388613 0.886127 8 1 0 -1.145670 4.138360 -0.302266 9 1 0 -0.942860 2.667004 -1.213526 10 1 0 0.817557 0.423636 -0.401240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327390 0.000000 3 H 1.082076 2.127413 0.000000 4 H 1.081800 2.125050 1.802894 0.000000 5 H 2.123608 1.081786 3.100723 2.518102 0.000000 6 C 4.103700 3.995687 3.489280 5.124349 4.961100 7 C 3.406191 3.570750 2.633307 4.378883 4.621540 8 H 5.182512 5.031354 4.539723 6.202499 5.963139 9 H 4.012038 3.728812 3.603700 5.016522 4.585091 10 H 2.126884 1.081174 2.527414 3.101079 1.803416 6 7 8 9 10 6 C 0.000000 7 C 1.290697 0.000000 8 H 1.082725 2.116112 0.000000 9 H 1.080970 2.122603 1.742532 0.000000 10 H 3.240783 3.021142 4.202765 2.965060 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.774807 0.595135 0.187738 2 6 0 1.724780 -0.685506 -0.157834 3 1 0 0.906251 1.238946 0.232524 4 1 0 2.692135 1.108820 0.442545 5 1 0 2.599097 -1.319907 -0.215837 6 6 0 -2.234092 -0.281719 0.202454 7 6 0 -1.578433 0.647286 -0.408250 8 1 0 -3.295110 -0.476441 0.109619 9 1 0 -1.835662 -1.001038 0.904116 10 1 0 0.810918 -1.201555 -0.417621 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3815788 2.5561844 2.3370182 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 63.9897528937 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002300 -0.000283 0.001184 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175669927605 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000484899 0.000010727 0.000201485 2 6 -0.000043441 -0.000331070 0.000159797 3 1 -0.000310690 0.000378235 0.000038577 4 1 -0.000051207 -0.000031524 -0.000094766 5 1 -0.000045583 0.000079506 -0.000335931 6 6 -0.000432748 0.000697365 0.000213024 7 6 0.000044035 -0.000555237 -0.000018256 8 1 0.000170439 0.000051117 -0.000006888 9 1 0.000231616 -0.000484014 -0.000289543 10 1 -0.000047320 0.000184895 0.000132501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697365 RMS 0.000275364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609347 RMS 0.000232350 Search for a local minimum. Step number 33 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 DE= -6.21D-06 DEPred=-2.05D-06 R= 3.03D+00 TightC=F SS= 1.41D+00 RLast= 5.60D-02 DXNew= 1.9810D+00 1.6806D-01 Trust test= 3.03D+00 RLast= 5.60D-02 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 1 1 ITU= 1 0 0 0 0 1 0 0 0 0 0 0 0 Eigenvalues --- 0.00029 0.00069 0.01834 0.03465 0.04186 Eigenvalues --- 0.05659 0.06154 0.06574 0.07029 0.07707 Eigenvalues --- 0.08300 0.12507 0.13973 0.22207 0.24634 Eigenvalues --- 0.25844 0.26612 0.27476 0.32595 0.44522 Eigenvalues --- 0.88483 0.99999 5.31542 38.04653 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.66841803D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.57750 -3.24308 0.69053 0.00000 -0.02495 Iteration 1 RMS(Cart)= 0.04085556 RMS(Int)= 0.00105015 Iteration 2 RMS(Cart)= 0.00077146 RMS(Int)= 0.00016430 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00016430 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50840 -0.00012 0.00024 0.00002 0.00026 2.50866 R2 2.04483 0.00046 -0.00053 -0.00003 -0.00057 2.04426 R3 2.04431 0.00003 -0.00009 -0.00001 -0.00010 2.04420 R4 2.04428 0.00004 -0.00009 0.00011 0.00001 2.04429 R5 6.74774 -0.00006 -0.03107 -0.01127 -0.04234 6.70540 R6 2.43906 0.00021 -0.00035 0.00001 -0.00034 2.43872 R7 2.04605 0.00004 0.00059 0.00003 0.00062 2.04667 R8 2.04274 0.00047 -0.00160 0.00006 -0.00153 2.04121 R9 5.70913 -0.00021 -0.05804 -0.01942 -0.07746 5.63167 A1 2.15861 -0.00013 -0.00002 -0.00008 -0.00010 2.15852 A2 2.15484 0.00005 -0.00039 0.00011 -0.00028 2.15456 A3 1.96966 0.00008 0.00039 -0.00003 0.00036 1.97002 A4 2.15230 0.00041 -0.00091 -0.00030 -0.00119 2.15111 A5 1.25877 -0.00061 0.01627 0.00433 0.02060 1.27937 A6 2.86794 0.00020 -0.01410 -0.00374 -0.01797 2.84997 A7 2.19775 0.00027 -0.00339 0.00001 -0.00339 2.19436 A8 2.21287 -0.00049 0.00481 0.00005 0.00484 2.21771 A9 1.87253 0.00023 -0.00149 -0.00006 -0.00156 1.87097 A10 1.73969 -0.00017 -0.00772 -0.00077 -0.00861 1.73108 A11 0.28443 0.00013 -0.00059 0.00010 -0.00029 0.28414 A12 1.53354 -0.00026 -0.01611 -0.00295 -0.01895 1.51459 D1 3.12408 0.00011 -0.00033 0.00036 0.00045 3.12452 D2 0.03550 0.00010 -0.00691 -0.00108 -0.00840 0.02710 D3 -0.00344 -0.00009 0.00100 0.00024 0.00166 -0.00179 D4 -3.09202 -0.00010 -0.00557 -0.00120 -0.00719 -3.09921 D5 -2.32443 -0.00012 -0.05002 -0.01283 -0.06298 -2.38741 D6 -3.09443 -0.00010 -0.00372 -0.00182 -0.00570 -3.10013 D7 0.98177 -0.00009 -0.07942 -0.01952 -0.09878 0.88298 D8 0.21177 -0.00007 -0.03313 -0.00851 -0.04150 0.17026 D9 -2.78045 0.00010 0.00539 0.00290 0.00838 -2.77207 D10 -2.58370 0.00018 -0.00436 0.00073 -0.00372 -2.58742 D11 0.37178 -0.00018 0.01687 0.00176 0.01872 0.39050 D12 0.56853 -0.00009 0.00712 -0.00041 0.00661 0.57514 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.095230 0.001800 NO RMS Displacement 0.040776 0.001200 NO Predicted change in Energy=-7.391770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.547090 -0.966649 0.490839 2 6 0 0.518613 -0.584871 -0.202594 3 1 0 -1.258017 -0.277194 0.926127 4 1 0 -0.788297 -2.001871 0.691606 5 1 0 1.233602 -1.279986 -0.621978 6 6 0 -1.037030 3.061688 -0.223292 7 6 0 -1.115959 2.377079 0.867814 8 1 0 -1.110541 4.139490 -0.300355 9 1 0 -0.905147 2.678159 -1.224420 10 1 0 0.767163 0.448851 -0.403833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327526 0.000000 3 H 1.081777 2.127226 0.000000 4 H 1.081746 2.124970 1.802817 0.000000 5 H 2.123065 1.081793 3.100062 2.516882 0.000000 6 C 4.120378 3.964574 3.538097 5.151556 4.915776 7 C 3.412659 3.548345 2.658712 4.394726 4.595002 8 H 5.197703 4.998328 4.586186 6.229297 5.913473 9 H 4.044124 3.703861 3.671987 5.058408 4.539174 10 H 2.128694 1.082061 2.529286 3.102496 1.803893 6 7 8 9 10 6 C 0.000000 7 C 1.290515 0.000000 8 H 1.083051 2.114412 0.000000 9 H 1.080159 2.124272 1.741141 0.000000 10 H 3.180349 2.980151 4.142136 2.905133 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.795505 0.589137 0.177643 2 6 0 1.697229 -0.692477 -0.154219 3 1 0 0.950526 1.262929 0.225142 4 1 0 2.733116 1.073066 0.416126 5 1 0 2.549052 -1.356593 -0.214408 6 6 0 -2.231294 -0.283948 0.188792 7 6 0 -1.571186 0.671225 -0.374529 8 1 0 -3.291169 -0.474295 0.072885 9 1 0 -1.846056 -1.027298 0.871264 10 1 0 0.763006 -1.181432 -0.397134 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4099295 2.5720616 2.3390106 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.0166808032 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.005121 -0.000736 0.003513 Ang= -0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175657006200 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000826677 0.000179051 0.000139371 2 6 -0.000117777 -0.000179495 -0.000063109 3 1 -0.000448360 0.000520851 0.000064294 4 1 -0.000065418 -0.000053191 -0.000103588 5 1 0.000027026 0.000122559 -0.000314419 6 6 -0.001068073 0.001124433 0.000168376 7 6 0.000227422 -0.000850145 0.000204459 8 1 0.000378642 0.000086216 0.000005592 9 1 0.000459847 -0.000691485 -0.000468079 10 1 -0.000219987 -0.000258794 0.000367102 ------------------------------------------------------------------- Cartesian Forces: Max 0.001124433 RMS 0.000445469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001597554 RMS 0.000513293 Search for a local minimum. Step number 34 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 DE= -1.29D-05 DEPred=-7.39D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 1.9810D+00 4.7528D-01 Trust test= 1.75D+00 RLast= 1.58D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 1 ITU= 1 1 0 0 0 0 1 0 0 0 0 0 0 0 Eigenvalues --- 0.00028 0.00047 0.01835 0.03472 0.04233 Eigenvalues --- 0.05556 0.06187 0.06566 0.07105 0.07659 Eigenvalues --- 0.08346 0.12428 0.14043 0.22800 0.24393 Eigenvalues --- 0.25830 0.26731 0.27411 0.32804 0.43961 Eigenvalues --- 0.89662 1.01526 5.83451 37.87161 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-5.02246405D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.44416 3.11792 -9.93390 9.18016 -2.80833 Iteration 1 RMS(Cart)= 0.03985612 RMS(Int)= 0.00103887 Iteration 2 RMS(Cart)= 0.00063708 RMS(Int)= 0.00032286 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00032285 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50866 -0.00038 0.00005 0.00009 0.00014 2.50880 R2 2.04426 0.00065 0.00028 -0.00011 0.00016 2.04443 R3 2.04420 0.00005 -0.00002 -0.00008 -0.00010 2.04410 R4 2.04429 0.00006 -0.00027 0.00029 0.00002 2.04432 R5 6.70540 -0.00031 -0.08840 -0.01299 -0.10139 6.60401 R6 2.43872 0.00051 -0.00005 0.00002 -0.00003 2.43869 R7 2.04667 0.00006 0.00003 0.00009 0.00011 2.04678 R8 2.04121 0.00074 -0.00033 0.00015 -0.00018 2.04103 R9 5.63167 -0.00013 -0.12709 -0.02206 -0.14915 5.48252 A1 2.15852 -0.00018 -0.00025 -0.00027 -0.00053 2.15799 A2 2.15456 0.00008 -0.00038 0.00047 0.00009 2.15465 A3 1.97002 0.00011 0.00063 -0.00019 0.00045 1.97047 A4 2.15111 0.00068 0.00076 -0.00109 -0.00024 2.15087 A5 1.27937 -0.00097 0.02240 0.00508 0.02752 1.30689 A6 2.84997 0.00029 -0.02243 -0.00368 -0.02626 2.82372 A7 2.19436 0.00038 -0.00039 -0.00026 -0.00066 2.19370 A8 2.21771 -0.00068 0.00023 0.00053 0.00076 2.21847 A9 1.87097 0.00031 0.00007 -0.00024 -0.00018 1.87079 A10 1.73108 -0.00084 -0.00093 -0.00149 -0.00234 1.72874 A11 0.28414 -0.00160 0.00131 -0.00025 0.00101 0.28514 A12 1.51459 0.00043 -0.00462 -0.00299 -0.00770 1.50689 D1 3.12452 0.00014 -0.00079 0.00110 0.00117 3.12569 D2 0.02710 0.00016 -0.00456 -0.00119 -0.00661 0.02049 D3 -0.00179 -0.00011 -0.00109 0.00070 0.00047 -0.00131 D4 -3.09921 -0.00010 -0.00486 -0.00159 -0.00731 -3.10652 D5 -2.38741 -0.00009 -0.01886 -0.01302 -0.03219 -2.41960 D6 -3.10013 -0.00025 -0.00246 -0.00354 -0.00634 -3.10647 D7 0.88298 0.00002 -0.04257 -0.02123 -0.06347 0.81951 D8 0.17026 -0.00014 -0.02618 -0.01175 -0.03762 0.13264 D9 -2.77207 0.00081 0.00021 0.00361 0.00384 -2.76823 D10 -2.58742 -0.00018 -0.00252 0.00143 -0.00110 -2.58853 D11 0.39050 0.00020 0.00682 0.00165 0.00848 0.39898 D12 0.57514 -0.00079 0.00408 -0.00053 0.00354 0.57868 Item Value Threshold Converged? Maximum Force 0.001598 0.000450 NO RMS Force 0.000513 0.000300 NO Maximum Displacement 0.095638 0.001800 NO RMS Displacement 0.039903 0.001200 NO Predicted change in Energy=-3.754104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.550155 -0.975756 0.501925 2 6 0 0.496348 -0.558192 -0.200206 3 1 0 -1.271737 -0.309668 0.955880 4 1 0 -0.763347 -2.019232 0.691042 5 1 0 1.221873 -1.229808 -0.639352 6 6 0 -1.016874 3.048199 -0.232913 7 6 0 -1.117177 2.357474 0.852548 8 1 0 -1.080452 4.127139 -0.303452 9 1 0 -0.877733 2.670461 -1.235159 10 1 0 0.716553 0.484081 -0.390401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327599 0.000000 3 H 1.081864 2.127070 0.000000 4 H 1.081692 2.125040 1.803111 0.000000 5 H 2.123003 1.081806 3.099922 2.516792 0.000000 6 C 4.117041 3.911134 3.571198 5.157211 4.845464 7 C 3.399246 3.494691 2.673615 4.393955 4.534922 8 H 5.193206 4.944623 4.616034 6.234378 5.840413 9 H 4.052119 3.658337 3.719820 5.071150 4.469388 10 H 2.128831 1.082126 2.528994 3.102612 1.804090 6 7 8 9 10 6 C 0.000000 7 C 1.290499 0.000000 8 H 1.083112 2.114095 0.000000 9 H 1.080066 2.124574 1.741001 0.000000 10 H 3.099076 2.901222 4.063086 2.834718 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.808090 0.580674 0.171929 2 6 0 1.655848 -0.697536 -0.152909 3 1 0 0.990838 1.287782 0.222191 4 1 0 2.766007 1.027492 0.401725 5 1 0 2.479850 -1.395726 -0.215016 6 6 0 -2.218270 -0.278592 0.182742 7 6 0 -1.548122 0.682896 -0.357472 8 1 0 -3.278624 -0.459125 0.055508 9 1 0 -1.844224 -1.035411 0.856430 10 1 0 0.700872 -1.149663 -0.386574 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4995442 2.6146074 2.3700425 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.1346867263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.002621 -0.000703 0.004253 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175639957904 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000867106 0.000280003 0.000061201 2 6 -0.000203719 -0.000289330 -0.000109580 3 1 -0.000444364 0.000508127 0.000087834 4 1 -0.000058910 -0.000059456 -0.000088741 5 1 0.000049259 0.000156554 -0.000281005 6 6 -0.001306254 0.001186260 0.000058533 7 6 0.000260138 -0.000876250 0.000334654 8 1 0.000467867 0.000086968 0.000020466 9 1 0.000528042 -0.000689415 -0.000478975 10 1 -0.000159166 -0.000303462 0.000395615 ------------------------------------------------------------------- Cartesian Forces: Max 0.001306254 RMS 0.000486626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001618937 RMS 0.000532625 Search for a local minimum. Step number 35 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 DE= -1.70D-05 DEPred=-3.75D-06 R= 4.54D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 1.9810D+00 6.0568D-01 Trust test= 4.54D+00 RLast= 2.02D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 0 ITU= 1 1 1 0 0 0 0 1 0 0 0 0 0 0 Eigenvalues --- 0.00026 0.00034 0.01856 0.03519 0.04260 Eigenvalues --- 0.05573 0.06217 0.06570 0.07167 0.07596 Eigenvalues --- 0.08354 0.12081 0.12972 0.22924 0.24581 Eigenvalues --- 0.25833 0.26781 0.27492 0.32586 0.35158 Eigenvalues --- 0.88350 0.97448 5.84544 36.44845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-6.57535597D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.48949 -1.74657 -4.44920 8.62275 -3.91647 Iteration 1 RMS(Cart)= 0.02846718 RMS(Int)= 0.00063753 Iteration 2 RMS(Cart)= 0.00045372 RMS(Int)= 0.00041122 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00041122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50880 -0.00048 -0.00003 -0.00021 -0.00024 2.50856 R2 2.04443 0.00065 0.00018 0.00055 0.00073 2.04515 R3 2.04410 0.00005 -0.00005 0.00015 0.00010 2.04420 R4 2.04432 0.00005 0.00030 -0.00028 0.00002 2.04433 R5 6.60401 -0.00030 -0.04245 0.02915 -0.01331 6.59070 R6 2.43869 0.00062 0.00023 0.00017 0.00040 2.43909 R7 2.04678 0.00006 -0.00010 -0.00011 -0.00021 2.04657 R8 2.04103 0.00075 0.00070 0.00004 0.00074 2.04177 R9 5.48252 -0.00007 -0.06044 0.02342 -0.03702 5.44550 A1 2.15799 -0.00019 -0.00045 -0.00030 -0.00075 2.15724 A2 2.15465 0.00008 0.00056 -0.00053 0.00002 2.15467 A3 1.97047 0.00011 -0.00010 0.00084 0.00075 1.97121 A4 2.15087 0.00075 -0.00035 0.00171 0.00127 2.15214 A5 1.30689 -0.00103 0.00990 0.00162 0.01148 1.31836 A6 2.82372 0.00028 -0.00935 -0.00286 -0.01207 2.81165 A7 2.19370 0.00038 0.00084 0.00071 0.00157 2.19527 A8 2.21847 -0.00067 -0.00109 -0.00176 -0.00284 2.21564 A9 1.87079 0.00030 0.00027 0.00109 0.00138 1.87218 A10 1.72874 -0.00084 0.00079 -0.00501 -0.00432 1.72442 A11 0.28514 -0.00162 0.00031 -0.00168 -0.00138 0.28377 A12 1.50689 0.00047 0.00032 -0.01008 -0.00965 1.49724 D1 3.12569 0.00012 0.00272 -0.00222 -0.00060 3.12510 D2 0.02049 0.00015 -0.00235 -0.00699 -0.00825 0.01224 D3 -0.00131 -0.00011 0.00175 -0.00288 -0.00223 -0.00354 D4 -3.10652 -0.00007 -0.00332 -0.00765 -0.00988 -3.11640 D5 -2.41960 -0.00008 -0.00609 -0.04339 -0.04908 -2.46868 D6 -3.10647 -0.00030 -0.00500 -0.00683 -0.01138 -3.11785 D7 0.81951 0.00005 -0.01479 -0.05717 -0.07241 0.74710 D8 0.13264 -0.00017 -0.01371 -0.02061 -0.03471 0.09792 D9 -2.76823 0.00087 0.00352 0.01047 0.01392 -2.75431 D10 -2.58853 -0.00009 0.00323 0.00145 0.00475 -2.58378 D11 0.39898 0.00013 -0.00221 0.00814 0.00586 0.40483 D12 0.57868 -0.00083 -0.00251 -0.00088 -0.00331 0.57537 Item Value Threshold Converged? Maximum Force 0.001619 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.063026 0.001800 NO RMS Displacement 0.028386 0.001200 NO Predicted change in Energy=-3.826141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546604 -0.987243 0.512550 2 6 0 0.482803 -0.550661 -0.202923 3 1 0 -1.272425 -0.333467 0.978408 4 1 0 -0.740789 -2.034706 0.700401 5 1 0 1.213975 -1.207946 -0.654240 6 6 0 -1.011281 3.051241 -0.239008 7 6 0 -1.148679 2.351271 0.836673 8 1 0 -1.055262 4.131546 -0.301417 9 1 0 -0.847640 2.678563 -1.239869 10 1 0 0.683202 0.496098 -0.390661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327473 0.000000 3 H 1.082249 2.126862 0.000000 4 H 1.081746 2.124985 1.803923 0.000000 5 H 2.123617 1.081815 3.100393 2.517874 0.000000 6 C 4.134020 3.899652 3.606460 5.179046 4.823366 7 C 3.407818 3.487650 2.691323 4.407010 4.524708 8 H 5.208001 4.929341 4.649888 6.255014 5.812409 9 H 4.074276 3.643243 3.764773 5.098133 4.438262 10 H 2.128030 1.082178 2.527252 3.102117 1.804151 6 7 8 9 10 6 C 0.000000 7 C 1.290708 0.000000 8 H 1.082999 2.115031 0.000000 9 H 1.080458 2.123622 1.742114 0.000000 10 H 3.069695 2.881632 4.030720 2.797818 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.823283 0.576548 0.162281 2 6 0 1.642469 -0.701465 -0.147839 3 1 0 1.020418 1.300714 0.209756 4 1 0 2.791573 1.005434 0.382839 5 1 0 2.450544 -1.418178 -0.208340 6 6 0 -2.221059 -0.279789 0.172516 7 6 0 -1.546483 0.698850 -0.330615 8 1 0 -3.278093 -0.462719 0.023842 9 1 0 -1.850150 -1.055768 0.826482 10 1 0 0.676452 -1.134344 -0.372639 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5451708 2.6164868 2.3633832 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.1313736390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003301 -0.000428 0.002077 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175621314163 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000607704 0.000234555 0.000072063 2 6 0.000053210 -0.000129016 -0.000003988 3 1 -0.000356817 0.000388319 0.000049715 4 1 -0.000067674 -0.000010438 -0.000058175 5 1 -0.000062483 0.000136852 -0.000295987 6 6 -0.000780572 0.000903833 0.000194937 7 6 0.000085438 -0.000690182 0.000142338 8 1 0.000301186 0.000020584 0.000005606 9 1 0.000324790 -0.000536907 -0.000398909 10 1 -0.000104783 -0.000317600 0.000292401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903833 RMS 0.000349162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001434487 RMS 0.000449804 Search for a local minimum. Step number 36 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 DE= -1.86D-05 DEPred=-3.83D-06 R= 4.87D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.9810D+00 3.1995D-01 Trust test= 4.87D+00 RLast= 1.07D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 0 1 1 1 0 0 0 0 1 0 0 0 0 0 Eigenvalues --- 0.00030 0.00043 0.01743 0.03419 0.04393 Eigenvalues --- 0.04874 0.05576 0.06318 0.06588 0.07277 Eigenvalues --- 0.07760 0.08565 0.12528 0.22021 0.24609 Eigenvalues --- 0.25806 0.26374 0.27238 0.27947 0.33237 Eigenvalues --- 0.85016 0.94059 5.07764 35.98773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-6.69282877D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.34089 -0.94339 -1.06528 0.63386 0.03392 Iteration 1 RMS(Cart)= 0.02665272 RMS(Int)= 0.00048137 Iteration 2 RMS(Cart)= 0.00041815 RMS(Int)= 0.00013060 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00013060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50856 -0.00031 -0.00044 0.00025 -0.00019 2.50837 R2 2.04515 0.00050 0.00143 0.00021 0.00164 2.04679 R3 2.04420 0.00001 0.00017 -0.00022 -0.00005 2.04415 R4 2.04433 0.00000 0.00002 -0.00009 -0.00007 2.04426 R5 6.59070 -0.00036 -0.02957 0.00951 -0.02006 6.57064 R6 2.43909 0.00036 0.00075 -0.00012 0.00064 2.43972 R7 2.04657 0.00001 -0.00066 -0.00030 -0.00096 2.04561 R8 2.04177 0.00060 0.00198 0.00064 0.00262 2.04439 R9 5.44550 0.00001 -0.05653 0.00977 -0.04676 5.39874 A1 2.15724 -0.00017 -0.00115 -0.00006 -0.00122 2.15602 A2 2.15467 0.00011 0.00026 0.00070 0.00095 2.15562 A3 1.97121 0.00007 0.00093 -0.00062 0.00031 1.97152 A4 2.15214 0.00066 0.00242 -0.00021 0.00222 2.15436 A5 1.31836 -0.00097 0.01234 -0.00089 0.01147 1.32983 A6 2.81165 0.00031 -0.01443 0.00123 -0.01314 2.79851 A7 2.19527 0.00030 0.00417 0.00094 0.00508 2.20035 A8 2.21564 -0.00052 -0.00682 -0.00100 -0.00785 2.20779 A9 1.87218 0.00022 0.00285 0.00005 0.00287 1.87505 A10 1.72442 -0.00075 -0.00084 -0.00042 -0.00118 1.72324 A11 0.28377 -0.00143 -0.00124 -0.00038 -0.00180 0.28196 A12 1.49724 0.00044 -0.00308 -0.00145 -0.00459 1.49264 D1 3.12510 0.00012 -0.00063 0.00230 0.00136 3.12645 D2 0.01224 0.00012 -0.00797 0.00042 -0.00723 0.00501 D3 -0.00354 -0.00007 -0.00393 -0.00005 -0.00429 -0.00784 D4 -3.11640 -0.00007 -0.01127 -0.00193 -0.01288 -3.12928 D5 -2.46868 -0.00002 -0.03570 -0.00917 -0.04476 -2.51344 D6 -3.11785 -0.00019 -0.01392 -0.00120 -0.01497 -3.13283 D7 0.74710 0.00001 -0.05504 -0.01375 -0.06894 0.67816 D8 0.09792 -0.00016 -0.03326 -0.00578 -0.03915 0.05877 D9 -2.75431 0.00065 0.01450 0.00277 0.01716 -2.73716 D10 -2.58378 -0.00016 0.00849 0.00076 0.00936 -2.57442 D11 0.40483 0.00021 -0.00156 0.00398 0.00230 0.40713 D12 0.57537 -0.00060 -0.00757 0.00196 -0.00549 0.56987 Item Value Threshold Converged? Maximum Force 0.001434 0.000450 NO RMS Force 0.000450 0.000300 NO Maximum Displacement 0.060953 0.001800 NO RMS Displacement 0.026587 0.001200 NO Predicted change in Energy=-1.391755D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.542465 -0.997148 0.522793 2 6 0 0.470000 -0.542685 -0.205418 3 1 0 -1.272261 -0.354478 0.999775 4 1 0 -0.721046 -2.047964 0.707212 5 1 0 1.205829 -1.185357 -0.669931 6 6 0 -1.007354 3.053945 -0.244741 7 6 0 -1.175830 2.343423 0.819952 8 1 0 -1.030544 4.134775 -0.299968 9 1 0 -0.819976 2.682344 -1.243335 10 1 0 0.650946 0.507841 -0.386425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327371 0.000000 3 H 1.083116 2.126825 0.000000 4 H 1.081719 2.125407 1.804806 0.000000 5 H 2.124745 1.081778 3.101485 2.520608 0.000000 6 C 4.149287 3.888427 3.638178 5.197852 4.801109 7 C 3.413044 3.477033 2.705606 4.416313 4.510469 8 H 5.220325 4.913166 4.679867 6.271879 5.782910 9 H 4.090829 3.625206 3.802419 5.117640 4.403611 10 H 2.125065 1.081254 2.522672 3.100089 1.804214 6 7 8 9 10 6 C 0.000000 7 C 1.291045 0.000000 8 H 1.082489 2.117610 0.000000 9 H 1.081844 2.121003 1.744659 0.000000 10 H 3.041822 2.856889 3.998692 2.761588 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.836866 0.572320 0.152355 2 6 0 1.628792 -0.705081 -0.142374 3 1 0 1.047307 1.312447 0.196514 4 1 0 2.813783 0.984160 0.367153 5 1 0 2.420326 -1.440251 -0.199316 6 6 0 -2.224106 -0.279130 0.163579 7 6 0 -1.542367 0.711486 -0.306218 8 1 0 -3.276676 -0.466064 -0.006520 9 1 0 -1.852729 -1.071862 0.799222 10 1 0 0.652877 -1.116001 -0.361105 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6103701 2.6202179 2.3597778 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.1384863478 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002539 -0.000361 0.002043 Ang= -0.38 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175606038150 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008767 0.000160645 -0.000049547 2 6 0.000182333 -0.000291940 0.000427421 3 1 -0.000049981 0.000143848 0.000014704 4 1 0.000003192 0.000018480 0.000011530 5 1 -0.000205381 0.000108756 -0.000298719 6 6 0.000199182 0.000123586 0.000203629 7 6 -0.000210264 -0.000264477 -0.000145616 8 1 -0.000009447 -0.000032742 -0.000027228 9 1 -0.000075864 -0.000118014 -0.000074897 10 1 0.000174997 0.000151856 -0.000061276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427421 RMS 0.000164625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661124 RMS 0.000212196 Search for a local minimum. Step number 37 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 DE= -1.53D-05 DEPred=-1.39D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.9810D+00 3.3138D-01 Trust test= 1.10D+00 RLast= 1.10D-01 DXMaxT set to 1.18D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 0 1 1 1 0 0 0 0 1 0 0 0 0 Eigenvalues --- 0.00025 0.00033 0.01731 0.03210 0.04357 Eigenvalues --- 0.04533 0.05543 0.06320 0.06613 0.07247 Eigenvalues --- 0.07735 0.08512 0.12509 0.21898 0.24653 Eigenvalues --- 0.25776 0.26365 0.27032 0.29433 0.33284 Eigenvalues --- 0.85258 0.93866 5.03660 35.67468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-1.02413007D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03501 0.51931 -0.55590 0.40759 -0.40600 Iteration 1 RMS(Cart)= 0.03431787 RMS(Int)= 0.00085576 Iteration 2 RMS(Cart)= 0.00073860 RMS(Int)= 0.00050340 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00050340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50837 -0.00008 -0.00003 0.00003 0.00000 2.50836 R2 2.04679 0.00013 0.00023 0.00010 0.00033 2.04712 R3 2.04415 -0.00002 0.00001 -0.00003 -0.00002 2.04414 R4 2.04426 -0.00008 0.00001 -0.00017 -0.00016 2.04410 R5 6.57064 -0.00018 -0.02511 0.00388 -0.02123 6.54941 R6 2.43972 -0.00008 0.00010 -0.00001 0.00009 2.43981 R7 2.04561 -0.00003 0.00010 -0.00011 -0.00002 2.04559 R8 2.04439 0.00010 -0.00012 0.00014 0.00003 2.04441 R9 5.39874 0.00004 -0.05337 0.00383 -0.04954 5.34920 A1 2.15602 -0.00012 -0.00050 -0.00003 -0.00052 2.15550 A2 2.15562 0.00007 -0.00007 0.00010 0.00003 2.15565 A3 1.97152 0.00005 0.00057 -0.00007 0.00050 1.97202 A4 2.15436 0.00039 0.00030 0.00065 0.00077 2.15512 A5 1.32983 -0.00060 0.01508 -0.00065 0.01424 1.34407 A6 2.79851 0.00021 -0.01440 0.00007 -0.01459 2.78392 A7 2.20035 0.00010 -0.00033 0.00048 0.00015 2.20049 A8 2.20779 -0.00014 0.00012 -0.00048 -0.00037 2.20741 A9 1.87505 0.00004 0.00023 0.00000 0.00023 1.87528 A10 1.72324 0.00015 -0.00593 0.00019 -0.00612 1.71712 A11 0.28196 0.00066 -0.00095 -0.00010 -0.00053 0.28144 A12 1.49264 -0.00040 -0.01319 -0.00051 -0.01332 1.47932 D1 3.12645 0.00004 -0.00010 0.00094 0.00210 3.12855 D2 0.00501 -0.00002 -0.00822 -0.00063 -0.01012 -0.00511 D3 -0.00784 0.00004 -0.00071 0.00058 0.00113 -0.00670 D4 -3.12928 -0.00002 -0.00884 -0.00098 -0.01108 -3.14036 D5 -2.51344 0.00001 -0.05429 -0.00545 -0.06026 -2.57370 D6 -3.13283 0.00004 -0.00914 -0.00061 -0.01030 3.14006 D7 0.67816 -0.00012 -0.08256 -0.00935 -0.09136 0.58679 D8 0.05877 -0.00009 -0.03740 -0.00452 -0.04141 0.01737 D9 -2.73716 -0.00020 0.01171 0.00206 0.01396 -2.72320 D10 -2.57442 0.00017 0.00145 0.00089 0.00216 -2.57226 D11 0.40713 -0.00011 0.01091 0.00276 0.01385 0.42099 D12 0.56987 0.00026 0.00065 0.00159 0.00205 0.57193 Item Value Threshold Converged? Maximum Force 0.000661 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.075818 0.001800 NO RMS Displacement 0.034177 0.001200 NO Predicted change in Energy=-4.122377D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.537971 -1.009330 0.535529 2 6 0 0.453812 -0.533006 -0.207028 3 1 0 -1.272477 -0.381908 1.025796 4 1 0 -0.693544 -2.064004 0.718714 5 1 0 1.193893 -1.159179 -0.686868 6 6 0 -0.998166 3.054920 -0.252099 7 6 0 -1.214110 2.334288 0.797175 8 1 0 -1.000442 4.136584 -0.294074 9 1 0 -0.784521 2.692114 -1.248665 10 1 0 0.610825 0.524216 -0.388565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327369 0.000000 3 H 1.083291 2.126678 0.000000 4 H 1.081710 2.125413 1.805245 0.000000 5 H 2.125103 1.081693 3.101669 2.521267 0.000000 6 C 4.165365 3.870851 3.676962 5.219066 4.769987 7 C 3.421316 3.465799 2.726425 4.429685 4.495016 8 H 5.232834 4.891574 4.715170 6.290247 5.745824 9 H 4.116409 3.608306 3.854982 5.147768 4.366027 10 H 2.127310 1.084125 2.523550 3.102632 1.806314 6 7 8 9 10 6 C 0.000000 7 C 1.291092 0.000000 8 H 1.082480 2.117723 0.000000 9 H 1.081858 2.120860 1.744809 0.000000 10 H 3.001989 2.830676 3.956553 2.717819 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.853423 0.566941 0.139494 2 6 0 1.611543 -0.708950 -0.135288 3 1 0 1.082255 1.326731 0.178746 4 1 0 2.841735 0.957260 0.341943 5 1 0 2.383333 -1.465152 -0.185858 6 6 0 -2.224888 -0.280137 0.150020 7 6 0 -1.539065 0.728552 -0.273197 8 1 0 -3.273163 -0.465639 -0.046124 9 1 0 -1.861428 -1.092217 0.765519 10 1 0 0.621196 -1.099421 -0.340406 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6714442 2.6260687 2.3558240 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.1436820906 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003148 -0.000451 0.002511 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175607363684 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059243 0.000330115 -0.000120341 2 6 0.000240172 0.000912819 0.000039174 3 1 -0.000004392 0.000106515 -0.000001259 4 1 0.000019066 0.000037110 0.000037685 5 1 -0.000194076 0.000146184 -0.000202109 6 6 0.000213768 0.000064140 0.000209432 7 6 -0.000222994 -0.000233538 -0.000124231 8 1 -0.000016631 -0.000037624 -0.000027038 9 1 -0.000102280 -0.000067961 -0.000087089 10 1 0.000008124 -0.001257760 0.000275776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001257760 RMS 0.000317824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003566907 RMS 0.000847341 Search for a local minimum. Step number 38 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 DE= 1.33D-06 DEPred=-4.12D-07 R=-3.22D+00 Trust test=-3.22D+00 RLast= 1.34D-01 DXMaxT set to 5.89D-01 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 0 1 1 1 0 0 0 0 1 0 0 0 Eigenvalues --- 0.00027 0.00042 0.01742 0.03168 0.04156 Eigenvalues --- 0.04684 0.05989 0.06511 0.06634 0.07506 Eigenvalues --- 0.08010 0.08623 0.12590 0.21703 0.24530 Eigenvalues --- 0.25744 0.26274 0.27002 0.29019 0.33210 Eigenvalues --- 0.85156 0.94105 6.57124 26.95790 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.01334100D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.24135 0.74446 0.32900 -0.26457 -0.05024 Iteration 1 RMS(Cart)= 0.01338676 RMS(Int)= 0.00011638 Iteration 2 RMS(Cart)= 0.00013786 RMS(Int)= 0.00008102 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50836 -0.00027 -0.00006 0.00005 -0.00002 2.50835 R2 2.04712 0.00006 -0.00004 0.00007 0.00003 2.04715 R3 2.04414 -0.00003 0.00004 -0.00002 0.00003 2.04416 R4 2.04410 -0.00013 0.00013 -0.00009 0.00004 2.04414 R5 6.54941 -0.00114 0.00711 0.00444 0.01154 6.56095 R6 2.43981 -0.00008 0.00005 0.00001 0.00006 2.43987 R7 2.04559 -0.00004 -0.00004 -0.00005 -0.00009 2.04550 R8 2.04441 0.00008 0.00017 0.00003 0.00020 2.04461 R9 5.34920 0.00069 0.01909 0.00470 0.02379 5.37300 A1 2.15550 -0.00013 0.00015 -0.00002 0.00013 2.15563 A2 2.15565 0.00008 -0.00002 -0.00001 -0.00004 2.15561 A3 1.97202 0.00005 -0.00013 0.00004 -0.00009 1.97193 A4 2.15512 0.00048 -0.00022 0.00035 0.00011 2.15523 A5 1.34407 -0.00074 -0.00597 -0.00041 -0.00640 1.33767 A6 2.78392 0.00026 0.00613 0.00009 0.00619 2.79011 A7 2.20049 0.00006 0.00028 0.00020 0.00046 2.20096 A8 2.20741 -0.00007 -0.00046 -0.00024 -0.00071 2.20671 A9 1.87528 0.00001 0.00021 0.00004 0.00024 1.87552 A10 1.71712 -0.00162 0.00318 -0.00028 0.00285 1.71997 A11 0.28144 -0.00357 0.00004 -0.00019 -0.00010 0.28134 A12 1.47932 0.00146 0.00675 -0.00088 0.00592 1.48524 D1 3.12855 0.00001 -0.00174 0.00054 -0.00099 3.12756 D2 -0.00511 -0.00001 0.00485 -0.00133 0.00332 -0.00179 D3 -0.00670 0.00005 -0.00148 0.00038 -0.00089 -0.00759 D4 -3.14036 0.00003 0.00511 -0.00149 0.00342 -3.13694 D5 -2.57370 0.00010 0.02928 -0.00709 0.02210 -2.55159 D6 3.14006 -0.00020 0.00412 -0.00192 0.00211 -3.14101 D7 0.58679 0.00007 0.04431 -0.01153 0.03286 0.61965 D8 0.01737 -0.00024 0.01915 -0.00637 0.01287 0.03024 D9 -2.72320 0.00089 -0.00626 0.00217 -0.00407 -2.72727 D10 -2.57226 -0.00093 -0.00033 0.00085 0.00051 -2.57175 D11 0.42099 0.00101 -0.00827 0.00309 -0.00517 0.41581 D12 0.57193 -0.00081 -0.00235 0.00177 -0.00059 0.57134 Item Value Threshold Converged? Maximum Force 0.003567 0.000450 NO RMS Force 0.000847 0.000300 NO Maximum Displacement 0.031469 0.001800 NO RMS Displacement 0.013482 0.001200 NO Predicted change in Energy=-3.976482D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539398 -1.004727 0.530692 2 6 0 0.460522 -0.537630 -0.206782 3 1 0 -1.271646 -0.370700 1.015845 4 1 0 -0.704567 -2.057838 0.714544 5 1 0 1.198801 -1.170410 -0.680743 6 6 0 -1.002619 3.055553 -0.249237 7 6 0 -1.200805 2.337974 0.805657 8 1 0 -1.011928 4.136932 -0.296078 9 1 0 -0.798539 2.689171 -1.246612 10 1 0 0.627477 0.516371 -0.387371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327360 0.000000 3 H 1.083307 2.126756 0.000000 4 H 1.081723 2.125395 1.805214 0.000000 5 H 2.125173 1.081714 3.101783 2.521342 0.000000 6 C 4.160378 3.879891 3.662243 5.211956 4.784477 7 C 3.418584 3.471906 2.717740 4.424671 4.502916 8 H 5.229101 4.901797 4.701844 6.284187 5.762219 9 H 4.107414 3.616452 3.834756 5.137029 4.382459 10 H 2.125600 1.082315 2.522416 3.100824 1.804912 6 7 8 9 10 6 C 0.000000 7 C 1.291124 0.000000 8 H 1.082433 2.117958 0.000000 9 H 1.081962 2.120605 1.745010 0.000000 10 H 3.020553 2.843267 3.975480 2.737312 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847118 0.569330 0.144213 2 6 0 1.619485 -0.707597 -0.137793 3 1 0 1.068023 1.320947 0.184681 4 1 0 2.830659 0.968878 0.351896 5 1 0 2.399332 -1.455376 -0.190424 6 6 0 -2.225633 -0.279981 0.155060 7 6 0 -1.540930 0.722140 -0.285321 8 1 0 -3.275255 -0.466867 -0.032093 9 1 0 -1.858663 -1.084812 0.778134 10 1 0 0.635661 -1.106123 -0.349151 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6468244 2.6220170 2.3556226 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.1368939038 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001185 0.000194 -0.001058 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175603456377 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024724 0.000206391 -0.000087890 2 6 0.000228999 0.000211349 0.000316337 3 1 0.000006777 0.000093888 -0.000002631 4 1 0.000001978 0.000036372 0.000027325 5 1 -0.000224349 0.000096263 -0.000249221 6 6 0.000274099 -0.000004404 0.000247175 7 6 -0.000229909 -0.000188421 -0.000188306 8 1 -0.000037176 -0.000041928 -0.000030944 9 1 -0.000119244 -0.000052270 -0.000063650 10 1 0.000123549 -0.000357240 0.000031805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357240 RMS 0.000164299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806995 RMS 0.000257779 Search for a local minimum. Step number 39 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 DE= -3.91D-06 DEPred=-3.98D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 5.13D-02 DXNew= 9.9050D-01 1.5384D-01 Trust test= 9.83D-01 RLast= 5.13D-02 DXMaxT set to 5.89D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 0 1 1 1 0 0 0 0 1 0 0 Eigenvalues --- 0.00029 0.00040 0.01752 0.02919 0.03966 Eigenvalues --- 0.04817 0.05569 0.06304 0.06712 0.07404 Eigenvalues --- 0.07937 0.08627 0.12379 0.20964 0.23510 Eigenvalues --- 0.25772 0.26364 0.26768 0.29017 0.32664 Eigenvalues --- 0.85492 0.94002 6.92593 17.28059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.58212815D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.72884 -0.53277 -0.27705 0.46136 -0.38038 Iteration 1 RMS(Cart)= 0.01209807 RMS(Int)= 0.00014660 Iteration 2 RMS(Cart)= 0.00013957 RMS(Int)= 0.00011169 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50835 -0.00014 -0.00009 0.00011 0.00003 2.50837 R2 2.04715 0.00005 0.00023 0.00005 0.00028 2.04743 R3 2.04416 -0.00003 0.00006 -0.00008 -0.00002 2.04414 R4 2.04414 -0.00010 0.00001 -0.00007 -0.00006 2.04409 R5 6.56095 -0.00054 0.00081 0.00466 0.00548 6.56643 R6 2.43987 -0.00016 0.00016 -0.00004 0.00012 2.43999 R7 2.04550 -0.00004 -0.00007 -0.00004 -0.00011 2.04539 R8 2.04461 0.00005 0.00022 0.00011 0.00033 2.04494 R9 5.37300 0.00029 -0.00267 0.00351 0.00084 5.37384 A1 2.15563 -0.00012 -0.00020 -0.00015 -0.00035 2.15528 A2 2.15561 0.00008 -0.00009 0.00020 0.00011 2.15572 A3 1.97193 0.00004 0.00029 -0.00005 0.00024 1.97217 A4 2.15523 0.00037 0.00053 0.00005 0.00052 2.15575 A5 1.33767 -0.00061 0.00157 0.00029 0.00179 1.33946 A6 2.79011 0.00025 -0.00188 -0.00022 -0.00217 2.78793 A7 2.20096 0.00006 0.00055 0.00011 0.00066 2.20161 A8 2.20671 -0.00006 -0.00103 0.00005 -0.00100 2.20571 A9 1.87552 0.00001 0.00052 -0.00016 0.00034 1.87586 A10 1.71997 -0.00044 -0.00067 -0.00092 -0.00171 1.71826 A11 0.28134 -0.00081 -0.00055 -0.00043 -0.00084 0.28050 A12 1.48524 0.00025 -0.00160 -0.00221 -0.00370 1.48154 D1 3.12756 0.00002 -0.00065 0.00100 0.00063 3.12819 D2 -0.00179 -0.00003 -0.00212 -0.00322 -0.00561 -0.00741 D3 -0.00759 0.00005 -0.00093 0.00074 0.00009 -0.00750 D4 -3.13694 0.00000 -0.00240 -0.00348 -0.00615 3.14009 D5 -2.55159 0.00006 -0.01075 -0.01512 -0.02598 -2.57758 D6 -3.14101 -0.00002 -0.00360 -0.00428 -0.00798 3.13419 D7 0.61965 -0.00006 -0.01593 -0.02538 -0.04119 0.57846 D8 0.03024 -0.00014 -0.00877 -0.01454 -0.02320 0.00704 D9 -2.72727 0.00018 0.00367 0.00444 0.00815 -2.71913 D10 -2.57175 -0.00025 0.00185 0.00170 0.00351 -2.56824 D11 0.41581 0.00032 0.00099 0.00635 0.00737 0.42318 D12 0.57134 -0.00010 -0.00084 0.00360 0.00273 0.57407 Item Value Threshold Converged? Maximum Force 0.000807 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.037104 0.001800 NO RMS Displacement 0.012067 0.001200 NO Predicted change in Energy=-2.158070D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.536538 -1.008925 0.535326 2 6 0 0.456661 -0.537324 -0.208362 3 1 0 -1.268745 -0.377830 1.024680 4 1 0 -0.695974 -2.062739 0.720145 5 1 0 1.194931 -1.166312 -0.687292 6 6 0 -1.001922 3.058582 -0.251545 7 6 0 -1.220439 2.335570 0.795672 8 1 0 -1.001350 4.140207 -0.291769 9 1 0 -0.786789 2.696154 -1.248232 10 1 0 0.617464 0.517314 -0.388710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327374 0.000000 3 H 1.083455 2.126700 0.000000 4 H 1.081712 2.125461 1.805471 0.000000 5 H 2.125453 1.081685 3.101975 2.521901 0.000000 6 C 4.168977 3.880705 3.675442 5.221658 4.781816 7 C 3.423616 3.474804 2.723475 4.430111 4.505149 8 H 5.235809 4.900209 4.713511 6.292357 5.756668 9 H 4.119626 3.617026 3.853283 5.150711 4.377272 10 H 2.124846 1.081963 2.521257 3.100218 1.804775 6 7 8 9 10 6 C 0.000000 7 C 1.291185 0.000000 8 H 1.082372 2.118311 0.000000 9 H 1.082138 2.120287 1.745321 0.000000 10 H 3.016500 2.843713 3.969296 2.730943 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852809 0.568506 0.138459 2 6 0 1.618029 -0.709165 -0.134225 3 1 0 1.077415 1.324378 0.174467 4 1 0 2.838604 0.964278 0.342605 5 1 0 2.393343 -1.461921 -0.182072 6 6 0 -2.228606 -0.281376 0.149093 7 6 0 -1.542459 0.728492 -0.271058 8 1 0 -3.275601 -0.469409 -0.050846 9 1 0 -1.864362 -1.093312 0.764811 10 1 0 0.631965 -1.102755 -0.342578 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6590896 2.6181409 2.3486916 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.1217967129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001052 -0.000075 0.000503 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175600200657 A.U. after 12 cycles NFock= 11 Conv=0.71D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000070409 0.000190593 -0.000097502 2 6 0.000199093 0.000108009 0.000418049 3 1 0.000049025 0.000053661 -0.000010362 4 1 -0.000008117 0.000042226 0.000021727 5 1 -0.000241969 0.000077546 -0.000236210 6 6 0.000318263 -0.000130061 0.000263743 7 6 -0.000225069 -0.000121278 -0.000246859 8 1 -0.000054804 -0.000048577 -0.000031605 9 1 -0.000149731 0.000004449 -0.000018649 10 1 0.000183717 -0.000176568 -0.000062333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418049 RMS 0.000165021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544509 RMS 0.000169664 Search for a local minimum. Step number 40 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 39 40 DE= -3.26D-06 DEPred=-2.16D-06 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 5.69D-02 DXNew= 9.9050D-01 1.7082D-01 Trust test= 1.51D+00 RLast= 5.69D-02 DXMaxT set to 5.89D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 0 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.00022 0.00034 0.01493 0.02186 0.03815 Eigenvalues --- 0.04913 0.05549 0.06305 0.06737 0.07330 Eigenvalues --- 0.08249 0.08847 0.12234 0.19205 0.23323 Eigenvalues --- 0.25794 0.26378 0.26812 0.30582 0.32548 Eigenvalues --- 0.86856 0.93845 8.19891 13.97154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.66561491D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.11533 -4.28588 -0.03301 -0.10790 0.31146 Iteration 1 RMS(Cart)= 0.04006160 RMS(Int)= 0.00111132 Iteration 2 RMS(Cart)= 0.00175664 RMS(Int)= 0.00009219 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00009218 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50837 -0.00013 0.00017 -0.00004 0.00013 2.50850 R2 2.04743 -0.00001 0.00057 0.00003 0.00060 2.04804 R3 2.04414 -0.00004 -0.00007 -0.00004 -0.00011 2.04403 R4 2.04409 -0.00011 -0.00018 -0.00016 -0.00035 2.04374 R5 6.56643 -0.00045 0.03114 -0.01432 0.01682 6.58325 R6 2.43999 -0.00025 0.00025 -0.00012 0.00013 2.44011 R7 2.04539 -0.00005 -0.00015 -0.00008 -0.00023 2.04516 R8 2.04494 -0.00001 0.00051 0.00001 0.00053 2.04547 R9 5.37384 0.00026 0.02406 -0.01476 0.00929 5.38313 A1 2.15528 -0.00011 -0.00096 -0.00003 -0.00099 2.15429 A2 2.15572 0.00009 0.00016 0.00012 0.00028 2.15600 A3 1.97217 0.00003 0.00080 -0.00009 0.00071 1.97288 A4 2.15575 0.00031 0.00127 0.00044 0.00145 2.15720 A5 1.33946 -0.00054 0.00199 0.00076 0.00248 1.34194 A6 2.78793 0.00023 -0.00294 -0.00114 -0.00435 2.78359 A7 2.20161 0.00003 0.00101 0.00018 0.00120 2.20281 A8 2.20571 -0.00001 -0.00146 -0.00028 -0.00173 2.20398 A9 1.87586 -0.00002 0.00042 0.00010 0.00053 1.87639 A10 1.71826 -0.00015 -0.00589 0.00259 -0.00345 1.71481 A11 0.28050 -0.00013 -0.00278 0.00057 -0.00206 0.27843 A12 1.48154 -0.00003 -0.01208 0.00199 -0.00994 1.47160 D1 3.12819 0.00001 0.00190 -0.00009 0.00181 3.13000 D2 -0.00741 -0.00005 -0.01936 -0.00468 -0.02404 -0.03145 D3 -0.00750 0.00005 0.00162 0.00008 0.00170 -0.00580 D4 3.14009 -0.00002 -0.01964 -0.00451 -0.02415 3.11594 D5 -2.57758 0.00006 -0.08449 -0.00494 -0.08944 -2.66701 D6 3.13419 0.00004 -0.02646 -0.00435 -0.03081 3.10338 D7 0.57846 -0.00009 -0.13506 -0.01603 -0.15109 0.42737 D8 0.00704 -0.00011 -0.07703 -0.01544 -0.09246 -0.08542 D9 -2.71913 -0.00002 0.02604 0.00365 0.02972 -2.68941 D10 -2.56824 -0.00008 0.01100 0.00378 0.01476 -2.55348 D11 0.42318 0.00016 0.02766 0.00452 0.03220 0.45538 D12 0.57407 0.00009 0.01262 0.00465 0.01724 0.59131 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.127712 0.001800 NO RMS Displacement 0.039725 0.001200 NO Predicted change in Energy=-5.823901D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526612 -1.019850 0.550587 2 6 0 0.446282 -0.538029 -0.213238 3 1 0 -1.255239 -0.395296 1.054178 4 1 0 -0.671269 -2.075092 0.739035 5 1 0 1.180988 -1.158066 -0.708624 6 6 0 -1.000673 3.067368 -0.259298 7 6 0 -1.288021 2.323506 0.756298 8 1 0 -0.967975 4.149065 -0.270674 9 1 0 -0.751340 2.723542 -1.254909 10 1 0 0.591158 0.517548 -0.393442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327443 0.000000 3 H 1.083775 2.126474 0.000000 4 H 1.081654 2.125631 1.806115 0.000000 5 H 2.126174 1.081501 3.102336 2.523392 0.000000 6 C 4.193566 3.885189 3.712151 5.248816 4.776592 7 C 3.435126 3.483704 2.735268 4.441661 4.512577 8 H 5.252329 4.896150 4.742254 6.312502 5.742429 9 H 4.162127 3.627289 3.913176 5.197030 4.370264 10 H 2.122309 1.080605 2.517553 3.098066 1.804141 6 7 8 9 10 6 C 0.000000 7 C 1.291253 0.000000 8 H 1.082251 2.118907 0.000000 9 H 1.082416 2.119672 1.745785 0.000000 10 H 3.008904 2.848632 3.953971 2.722285 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.867990 0.566812 0.117973 2 6 0 1.615430 -0.714266 -0.121105 3 1 0 1.102320 1.333686 0.132876 4 1 0 2.858923 0.954190 0.312817 5 1 0 2.378673 -1.480060 -0.146854 6 6 0 -2.238005 -0.285657 0.127950 7 6 0 -1.545566 0.746617 -0.221727 8 1 0 -3.274802 -0.473614 -0.119017 9 1 0 -1.888818 -1.119305 0.723536 10 1 0 0.624614 -1.095932 -0.321907 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6978253 2.6071871 2.3282683 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.0776420245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002703 -0.000067 0.001375 Ang= -0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175586750492 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076475 0.000108015 -0.000053761 2 6 -0.000012708 -0.000333745 0.000689681 3 1 0.000102815 -0.000026138 -0.000037819 4 1 -0.000062955 0.000042343 -0.000020332 5 1 -0.000237132 -0.000002202 -0.000199196 6 6 0.000146984 -0.000339292 0.000197467 7 6 -0.000116303 -0.000029543 -0.000270903 8 1 -0.000009520 -0.000047466 -0.000013504 9 1 -0.000121720 0.000097874 0.000064429 10 1 0.000387015 0.000530154 -0.000356063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000689681 RMS 0.000229099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002410451 RMS 0.000546017 Search for a local minimum. Step number 41 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 DE= -1.35D-05 DEPred=-5.82D-06 R= 2.31D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 9.9050D-01 6.3247D-01 Trust test= 2.31D+00 RLast= 2.11D-01 DXMaxT set to 6.32D-01 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 1 0 1 1 1 0 0 0 0 1 Eigenvalues --- 0.00013 0.00033 0.01077 0.01995 0.03692 Eigenvalues --- 0.04643 0.05040 0.06396 0.06686 0.07287 Eigenvalues --- 0.08297 0.08890 0.12167 0.18378 0.23813 Eigenvalues --- 0.25799 0.26361 0.26964 0.30802 0.32558 Eigenvalues --- 0.85843 0.93976 9.36089 13.72606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-4.55543814D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.20049 -1.36107 -1.24885 0.77879 0.63064 Iteration 1 RMS(Cart)= 0.04850487 RMS(Int)= 0.00175832 Iteration 2 RMS(Cart)= 0.00289895 RMS(Int)= 0.00023857 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00023855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023855 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50850 -0.00008 0.00018 -0.00006 0.00011 2.50862 R2 2.04804 -0.00010 0.00043 0.00005 0.00048 2.04852 R3 2.04403 -0.00004 -0.00015 0.00001 -0.00014 2.04389 R4 2.04374 -0.00007 -0.00036 -0.00001 -0.00037 2.04337 R5 6.58325 -0.00007 0.01643 0.00229 0.01872 6.60197 R6 2.44011 -0.00036 0.00000 -0.00003 -0.00004 2.44008 R7 2.04516 -0.00005 -0.00012 -0.00001 -0.00012 2.04503 R8 2.04547 -0.00012 0.00028 -0.00003 0.00025 2.04572 R9 5.38313 0.00006 0.00873 0.00868 0.01741 5.40054 A1 2.15429 -0.00008 -0.00099 0.00000 -0.00099 2.15330 A2 2.15600 0.00009 0.00035 -0.00002 0.00033 2.15633 A3 1.97288 -0.00001 0.00063 0.00002 0.00065 1.97354 A4 2.15720 0.00014 0.00103 0.00051 0.00082 2.15802 A5 1.34194 -0.00031 0.00273 -0.00259 -0.00056 1.34138 A6 2.78359 0.00016 -0.00439 0.00180 -0.00325 2.78034 A7 2.20281 -0.00003 0.00059 -0.00001 0.00058 2.20339 A8 2.20398 0.00007 -0.00069 -0.00015 -0.00084 2.20314 A9 1.87639 -0.00005 0.00009 0.00017 0.00026 1.87664 A10 1.71481 0.00099 -0.00403 0.00257 -0.00178 1.71303 A11 0.27843 0.00241 -0.00187 0.00058 -0.00092 0.27752 A12 1.47160 -0.00114 -0.01127 0.00099 -0.00996 1.46164 D1 3.13000 0.00002 0.00215 0.00016 0.00243 3.13243 D2 -0.03145 -0.00007 -0.02625 -0.00599 -0.03236 -0.06381 D3 -0.00580 0.00000 0.00257 -0.00014 0.00255 -0.00325 D4 3.11594 -0.00009 -0.02583 -0.00629 -0.03225 3.08369 D5 -2.66701 0.00006 -0.09635 -0.01448 -0.11090 -2.77792 D6 3.10338 0.00022 -0.03219 -0.00674 -0.03901 3.06437 D7 0.42737 -0.00018 -0.16346 -0.02932 -0.19270 0.23467 D8 -0.08542 -0.00002 -0.09930 -0.02158 -0.12081 -0.20623 D9 -2.68941 -0.00057 0.03130 0.00828 0.03968 -2.64973 D10 -2.55348 0.00056 0.01507 0.00667 0.02164 -2.53184 D11 0.45538 -0.00048 0.03603 0.00659 0.04272 0.49810 D12 0.59131 0.00065 0.01980 0.00498 0.02468 0.61599 Item Value Threshold Converged? Maximum Force 0.002410 0.000450 NO RMS Force 0.000546 0.000300 NO Maximum Displacement 0.154697 0.001800 NO RMS Displacement 0.048126 0.001200 NO Predicted change in Energy=-7.325671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.514098 -1.028488 0.568891 2 6 0 0.436395 -0.541189 -0.219377 3 1 0 -1.235283 -0.407251 1.087620 4 1 0 -0.645838 -2.084119 0.764086 5 1 0 1.162982 -1.156134 -0.732342 6 6 0 -1.001323 3.075730 -0.268069 7 6 0 -1.369883 2.304496 0.699735 8 1 0 -0.932310 4.155213 -0.235211 9 1 0 -0.710200 2.760599 -1.261975 10 1 0 0.566858 0.515840 -0.403445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327504 0.000000 3 H 1.084031 2.126191 0.000000 4 H 1.081579 2.125809 1.806657 0.000000 5 H 2.126523 1.081305 3.102380 2.524338 0.000000 6 C 4.216930 3.892493 3.744834 5.274065 4.775819 7 C 3.443584 3.493613 2.742652 4.448408 4.521307 8 H 5.262342 4.891809 4.760016 6.325340 5.731300 9 H 4.212803 3.647395 3.978891 5.251701 4.373800 10 H 2.121050 1.080838 2.514574 3.097345 1.805280 6 7 8 9 10 6 C 0.000000 7 C 1.291233 0.000000 8 H 1.082186 2.119139 0.000000 9 H 1.082547 2.119320 1.746003 0.000000 10 H 3.005088 2.857842 3.939650 2.721561 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.881153 0.566154 0.091248 2 6 0 1.615191 -0.719807 -0.103262 3 1 0 1.123123 1.340922 0.075491 4 1 0 2.875418 0.949574 0.276284 5 1 0 2.368868 -1.495144 -0.096601 6 6 0 -2.248033 -0.289543 0.101379 7 6 0 -1.547567 0.763103 -0.160475 8 1 0 -3.269213 -0.471606 -0.207118 9 1 0 -1.922503 -1.148517 0.674182 10 1 0 0.619849 -1.094669 -0.295578 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7292162 2.5962575 2.3080335 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.0299325665 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002157 0.000097 0.001198 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175572447101 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016278 0.000096908 0.000004059 2 6 -0.000220065 -0.000161307 0.000757271 3 1 0.000113683 -0.000086932 -0.000065760 4 1 -0.000110719 0.000035498 -0.000060645 5 1 -0.000181385 0.000016632 -0.000153508 6 6 -0.000046824 -0.000415060 0.000038052 7 6 -0.000005263 -0.000023691 -0.000170485 8 1 0.000045895 -0.000041487 0.000007211 9 1 -0.000073727 0.000142980 0.000121084 10 1 0.000494683 0.000436458 -0.000477279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000757271 RMS 0.000235890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002556385 RMS 0.000574218 Search for a local minimum. Step number 42 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 DE= -1.43D-05 DEPred=-7.33D-06 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 1.0637D+00 8.1000D-01 Trust test= 1.95D+00 RLast= 2.70D-01 DXMaxT set to 8.10D-01 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 1 0 1 1 1 0 0 0 0 Eigenvalues --- 0.00014 0.00033 0.00665 0.01950 0.03651 Eigenvalues --- 0.04622 0.05002 0.06434 0.06693 0.07270 Eigenvalues --- 0.08248 0.08891 0.12142 0.18073 0.24358 Eigenvalues --- 0.25798 0.26350 0.27240 0.32346 0.32565 Eigenvalues --- 0.85508 0.93989 9.69237 12.97125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-5.54382082D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66474 0.05550 -2.91211 2.74001 -0.54814 Iteration 1 RMS(Cart)= 0.03440027 RMS(Int)= 0.00102797 Iteration 2 RMS(Cart)= 0.00171639 RMS(Int)= 0.00023862 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00023861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50862 -0.00008 0.00010 0.00001 0.00011 2.50873 R2 2.04852 -0.00016 0.00016 0.00028 0.00044 2.04896 R3 2.04389 -0.00003 -0.00011 -0.00004 -0.00015 2.04374 R4 2.04337 -0.00006 -0.00035 -0.00007 -0.00042 2.04295 R5 6.60197 -0.00026 0.01888 -0.02703 -0.00815 6.59383 R6 2.44008 -0.00033 -0.00015 0.00011 -0.00004 2.44004 R7 2.04503 -0.00004 -0.00005 -0.00005 -0.00009 2.04494 R8 2.04572 -0.00017 -0.00008 0.00007 -0.00001 2.04571 R9 5.40054 0.00025 0.02946 -0.02607 0.00339 5.40393 A1 2.15330 -0.00004 -0.00054 -0.00025 -0.00079 2.15251 A2 2.15633 0.00008 0.00016 0.00023 0.00039 2.15673 A3 1.97354 -0.00004 0.00038 0.00003 0.00040 1.97394 A4 2.15802 0.00009 0.00051 0.00112 0.00109 2.15911 A5 1.34138 -0.00012 -0.00601 0.00182 -0.00478 1.33660 A6 2.78034 0.00002 0.00287 -0.00406 -0.00194 2.77840 A7 2.20339 -0.00005 0.00007 -0.00003 0.00003 2.20342 A8 2.20314 0.00012 -0.00001 -0.00009 -0.00010 2.20304 A9 1.87664 -0.00007 -0.00006 0.00012 0.00006 1.87670 A10 1.71303 0.00109 0.00163 0.00417 0.00584 1.71887 A11 0.27752 0.00256 -0.00030 0.00126 0.00095 0.27847 A12 1.46164 -0.00125 -0.00243 0.00287 0.00039 1.46204 D1 3.13243 0.00005 0.00100 0.00237 0.00299 3.13542 D2 -0.06381 -0.00007 -0.02471 -0.00677 -0.03109 -0.09491 D3 -0.00325 -0.00004 0.00224 0.00118 0.00304 -0.00021 D4 3.08369 -0.00016 -0.02347 -0.00796 -0.03105 3.05265 D5 -2.77792 0.00012 -0.06907 -0.00831 -0.07724 -2.85515 D6 3.06437 0.00028 -0.02947 -0.00717 -0.03651 3.02786 D7 0.23467 -0.00016 -0.12862 -0.02851 -0.15725 0.07742 D8 -0.20623 0.00000 -0.08901 -0.02737 -0.11652 -0.32276 D9 -2.64973 -0.00048 0.02769 0.00821 0.03593 -2.61380 D10 -2.53184 0.00056 0.01760 0.00841 0.02597 -2.50587 D11 0.49810 -0.00048 0.03261 0.00692 0.03956 0.53767 D12 0.61599 0.00056 0.02252 0.00712 0.02961 0.64560 Item Value Threshold Converged? Maximum Force 0.002556 0.000450 NO RMS Force 0.000574 0.000300 NO Maximum Displacement 0.098133 0.001800 NO RMS Displacement 0.034385 0.001200 NO Predicted change in Energy=-9.821055D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505788 -1.028053 0.581592 2 6 0 0.432987 -0.543407 -0.222300 3 1 0 -1.216460 -0.403964 1.111763 4 1 0 -0.637453 -2.083131 0.779371 5 1 0 1.148024 -1.159477 -0.749485 6 6 0 -1.003497 3.076756 -0.274948 7 6 0 -1.421813 2.280088 0.651098 8 1 0 -0.911337 4.152360 -0.200109 9 1 0 -0.689126 2.791108 -1.270676 10 1 0 0.561762 0.512417 -0.406392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327563 0.000000 3 H 1.084261 2.125992 0.000000 4 H 1.081500 2.126015 1.807024 0.000000 5 H 2.127000 1.081084 3.102551 2.525562 0.000000 6 C 4.222657 3.895104 3.752830 5.279205 4.774924 7 C 3.433327 3.489302 2.731029 4.435015 4.516226 8 H 5.254732 4.884457 4.751231 6.317890 5.723495 9 H 4.248589 3.671134 4.020272 5.288059 4.387925 10 H 2.118684 1.079461 2.511299 3.095322 1.804618 6 7 8 9 10 6 C 0.000000 7 C 1.291212 0.000000 8 H 1.082136 2.119089 0.000000 9 H 1.082543 2.119242 1.745995 0.000000 10 H 3.007183 2.859636 3.932144 2.739369 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.882421 0.566461 0.071907 2 6 0 1.614440 -0.723558 -0.090761 3 1 0 1.126403 1.342340 0.026404 4 1 0 2.875564 0.952160 0.257767 5 1 0 2.364066 -1.501575 -0.052102 6 6 0 -2.252527 -0.289648 0.082818 7 6 0 -1.539754 0.768285 -0.117080 8 1 0 -3.259401 -0.459851 -0.275306 9 1 0 -1.954754 -1.164550 0.646535 10 1 0 0.620643 -1.097763 -0.284602 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7697678 2.5995967 2.3053403 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 64.0314048784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\butadiene_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000753 0.000278 0.000739 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.175558339023 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 1.0138 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021235 -0.000011662 0.000078295 2 6 -0.000544312 -0.000659147 0.000868270 3 1 0.000130123 -0.000140521 -0.000074797 4 1 -0.000145919 0.000020539 -0.000095508 5 1 -0.000095435 -0.000055011 -0.000086066 6 6 -0.000276244 -0.000423862 -0.000091133 7 6 0.000087621 -0.000002192 -0.000072846 8 1 0.000113096 -0.000024856 0.000032470 9 1 0.000005105 0.000131032 0.000150052 10 1 0.000704732 0.001165678 -0.000708736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165678 RMS 0.000377413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005180356 RMS 0.001137352 Search for a local minimum. Step number 43 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 41 42 43 DE= -1.41D-05 DEPred=-9.82D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 1.3623D+00 6.8478D-01 Trust test= 1.44D+00 RLast= 2.28D-01 DXMaxT set to 8.10D-01 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 1 0 1 1 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00010 0.00038 0.00595 0.01945 0.03637 Eigenvalues --- 0.04688 0.04991 0.06448 0.06650 0.07270 Eigenvalues --- 0.08207 0.08778 0.12073 0.17559 0.24504 Eigenvalues --- 0.25798 0.26341 0.27402 0.31068 0.32591 Eigenvalues --- 0.85019 0.93955 10.28483 12.93492 RFO step: Lambda=-1.53326683D-05 EMin= 1.01847930D-04 Quartic linear search produced a step of 0.60463. Iteration 1 RMS(Cart)= 0.04467616 RMS(Int)= 0.00145211 Iteration 2 RMS(Cart)= 0.00258015 RMS(Int)= 0.00025617 Iteration 3 RMS(Cart)= 0.00000384 RMS(Int)= 0.00025616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50873 -0.00001 0.00007 -0.00014 -0.00007 2.50866 R2 2.04896 -0.00020 0.00026 -0.00010 0.00016 2.04912 R3 2.04374 -0.00002 -0.00009 0.00003 -0.00006 2.04368 R4 2.04295 0.00001 -0.00025 0.00012 -0.00013 2.04283 R5 6.59383 0.00017 -0.00492 0.04444 0.03952 6.63335 R6 2.44004 -0.00031 -0.00002 -0.00019 -0.00022 2.43982 R7 2.04494 -0.00001 -0.00006 0.00009 0.00003 2.04498 R8 2.04571 -0.00017 -0.00001 0.00009 0.00008 2.04579 R9 5.40393 0.00003 0.00205 0.06697 0.06902 5.47295 A1 2.15251 0.00000 -0.00048 0.00021 -0.00027 2.15224 A2 2.15673 0.00006 0.00024 -0.00005 0.00019 2.15692 A3 1.97394 -0.00006 0.00024 -0.00016 0.00009 1.97402 A4 2.15911 -0.00011 0.00066 0.00009 0.00012 2.15923 A5 1.33660 0.00016 -0.00289 -0.01085 -0.01442 1.32219 A6 2.77840 -0.00008 -0.00117 0.00784 0.00583 2.78423 A7 2.20342 -0.00005 0.00002 0.00011 0.00012 2.20354 A8 2.20304 0.00012 -0.00006 -0.00002 -0.00008 2.20296 A9 1.87670 -0.00007 0.00003 -0.00006 -0.00003 1.87667 A10 1.71887 0.00231 0.00353 0.00178 0.00514 1.72401 A11 0.27847 0.00518 0.00058 0.00094 0.00176 0.28023 A12 1.46204 -0.00250 0.00024 -0.00298 -0.00257 1.45947 D1 3.13542 0.00005 0.00181 -0.00024 0.00126 3.13667 D2 -0.09491 -0.00008 -0.01880 -0.01350 -0.03199 -0.12690 D3 -0.00021 -0.00008 0.00184 -0.00098 0.00055 0.00034 D4 3.05265 -0.00020 -0.01877 -0.01423 -0.03270 3.01995 D5 -2.85515 0.00009 -0.04670 -0.05125 -0.09784 -2.95299 D6 3.02786 0.00036 -0.02207 -0.01482 -0.03684 2.99102 D7 0.07742 -0.00018 -0.09508 -0.08721 -0.18234 -0.10493 D8 -0.32276 0.00008 -0.07045 -0.05078 -0.12135 -0.44410 D9 -2.61380 -0.00086 0.02172 0.02337 0.04522 -2.56858 D10 -2.50587 0.00106 0.01570 0.01443 0.03001 -2.47586 D11 0.53767 -0.00100 0.02392 0.01960 0.04365 0.58132 D12 0.64560 0.00093 0.01790 0.01067 0.02844 0.67404 Item Value Threshold Converged? Maximum Force 0.005180 0.000450 NO RMS Force 0.001137 0.000300 NO Maximum Displacement 0.132305 0.001800 NO RMS Displacement 0.045245 0.001200 NO Predicted change in Energy=-1.067455D-05 Optimization stopped. -- Number of steps exceeded, NStep= 43 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3275 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0843 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.0815 -DE/DX = 0.0 ! ! R4 R(2,5) 1.081 -DE/DX = 0.0 ! ! R5 R(2,7) 3.5102 -DE/DX = 0.0002 ! ! R6 R(6,7) 1.2911 -DE/DX = -0.0003 ! ! R7 R(6,8) 1.0822 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0826 -DE/DX = -0.0002 ! ! R9 R(7,10) 2.8962 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.314 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.5822 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 113.1033 -DE/DX = -0.0001 ! ! A4 A(1,2,5) 123.7148 -DE/DX = -0.0001 ! ! A5 A(1,2,7) 75.7557 -DE/DX = 0.0002 ! ! A6 A(5,2,7) 159.5247 -DE/DX = -0.0001 ! ! A7 A(7,6,8) 126.2534 -DE/DX = -0.0001 ! ! A8 A(7,6,9) 126.2201 -DE/DX = 0.0001 ! ! A9 A(8,6,9) 107.5252 -DE/DX = -0.0001 ! ! A10 A(2,7,6) 98.7784 -DE/DX = 0.0023 ! ! A11 A(2,7,10) 16.0557 -DE/DX = 0.0052 ! ! A12 A(6,7,10) 83.6212 -DE/DX = -0.0025 ! ! D1 D(3,1,2,5) 179.7182 -DE/DX = 0.0001 ! ! D2 D(3,1,2,7) -7.2706 -DE/DX = -0.0001 ! ! D3 D(4,1,2,5) 0.0192 -DE/DX = -0.0001 ! ! D4 D(4,1,2,7) 173.0305 -DE/DX = -0.0002 ! ! D5 D(1,2,7,6) -169.1937 -DE/DX = 0.0001 ! ! D6 D(1,2,7,10) 171.373 -DE/DX = 0.0004 ! ! D7 D(5,2,7,6) -6.0119 -DE/DX = -0.0002 ! ! D8 D(5,2,7,10) -25.4452 -DE/DX = 0.0001 ! ! D9 D(8,6,7,2) -147.1689 -DE/DX = -0.0009 ! ! D10 D(8,6,7,10) -141.8562 -DE/DX = 0.0011 ! ! D11 D(9,6,7,2) 33.307 -DE/DX = -0.001 ! ! D12 D(9,6,7,10) 38.6197 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505788 -1.028053 0.581592 2 6 0 0.432987 -0.543407 -0.222300 3 1 0 -1.216460 -0.403964 1.111763 4 1 0 -0.637453 -2.083131 0.779371 5 1 0 1.148024 -1.159477 -0.749485 6 6 0 -1.003497 3.076756 -0.274948 7 6 0 -1.421813 2.280088 0.651098 8 1 0 -0.911337 4.152360 -0.200109 9 1 0 -0.689126 2.791108 -1.270676 10 1 0 0.561762 0.512417 -0.406392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327563 0.000000 3 H 1.084261 2.125992 0.000000 4 H 1.081500 2.126015 1.807024 0.000000 5 H 2.127000 1.081084 3.102551 2.525562 0.000000 6 C 4.222657 3.895104 3.752830 5.279205 4.774924 7 C 3.433327 3.489302 2.731029 4.435015 4.516226 8 H 5.254732 4.884457 4.751231 6.317890 5.723495 9 H 4.248589 3.671134 4.020272 5.288059 4.387925 10 H 2.118684 1.079461 2.511299 3.095322 1.804618 6 7 8 9 10 6 C 0.000000 7 C 1.291212 0.000000 8 H 1.082136 2.119089 0.000000 9 H 1.082543 2.119242 1.745995 0.000000 10 H 3.007183 2.859636 3.932144 2.739369 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.882421 0.566461 0.071907 2 6 0 1.614440 -0.723558 -0.090761 3 1 0 1.126403 1.342340 0.026404 4 1 0 2.875564 0.952160 0.257767 5 1 0 2.364066 -1.501575 -0.052102 6 6 0 -2.252527 -0.289648 0.082818 7 6 0 -1.539754 0.768285 -0.117080 8 1 0 -3.259401 -0.459851 -0.275306 9 1 0 -1.954754 -1.164550 0.646535 10 1 0 0.620643 -1.097763 -0.284602 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7697678 2.5995967 2.3053403 ********************************************************************** 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 -- -0.98689 -0.94920 -0.75562 -0.67424 -0.58902 Alpha occ. eigenvalues -- -0.53864 -0.52890 -0.44213 -0.40506 -0.39515 Alpha occ. eigenvalues -- -0.39145 Alpha virt. eigenvalues -- 0.01764 0.04328 0.06488 0.20185 0.20972 Alpha virt. eigenvalues -- 0.21178 0.22419 0.23266 0.23941 0.24092 Alpha virt. eigenvalues -- 0.25207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281781 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.296520 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849142 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857073 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856075 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.865149 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 3.620005 0.000000 0.000000 0.000000 8 H 0.000000 0.757426 0.000000 0.000000 9 H 0.000000 0.000000 0.757470 0.000000 10 H 0.000000 0.000000 0.000000 0.859359 Mulliken charges: 1 1 C -0.281781 2 C -0.296520 3 H 0.150858 4 H 0.142927 5 H 0.143925 6 C -0.865149 7 C 0.379995 8 H 0.242574 9 H 0.242530 10 H 0.140641 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012004 2 C -0.011955 6 C -0.380044 7 C 0.379995 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5857 Y= -0.7749 Z= 0.1716 Tot= 0.9863 N-N= 6.403140487842D+01 E-N=-1.016895703898D+02 KE=-1.270951714466D+01 MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Error termination request processed by link 9999. Error termination via Lnk1e in C:\G09W\l9999.exe at Tue Nov 14 12:47:23 2017. Job cpu time: 0 days 0 hours 17 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1