Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5004. 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 12-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fht14\Labs\Year3\Transition States\Method1\At2\butadie ne_optMO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc pm6 geom=connectivity integral=grid=ultrafine pop=full gf print ---------------------------------------------------------------------- 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=1,24=100,25=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=3,28=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=3,19=2,28=1/1; 99/9=1/99; --------------- butadiene_optMO --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.80805 2.79887 0. H -4.07646 3.2659 0.92452 H -4.07372 3.26113 -0.9277 C -3.13278 1.62389 0. H -3.66594 0.69619 0. C -1.59278 1.62389 0. H -1.05961 0.69619 0. C -0.91053 2.79484 0. H -0.63935 3.26027 -0.92452 H -0.64212 3.25551 0.9277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.54 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3552 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.07 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.8865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.2269 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.8865 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.2269 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 119.8865 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 119.8865 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 120.2269 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 119.8865 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 120.2269 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 119.8865 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 119.8865 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 90.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -90.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -90.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 90.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -90.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 90.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 90.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -90.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.808050 2.798871 0.000000 2 1 0 -4.076458 3.265902 0.924521 3 1 0 -4.073716 3.261131 -0.927705 4 6 0 -3.132775 1.623894 0.000000 5 1 0 -3.665939 0.696189 0.000000 6 6 0 -1.592775 1.623894 0.000000 7 1 0 -1.059611 0.696189 0.000000 8 6 0 -0.910532 2.794838 0.000000 9 1 0 -0.639353 3.260266 -0.924521 10 1 0 -0.642123 3.255512 0.927705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 2.761646 2.757870 1.070000 0.000000 6 C 2.507591 3.117629 3.113881 1.540000 2.271265 7 H 3.460518 4.069340 4.065021 2.271265 2.606327 8 C 2.897521 3.331626 3.329235 2.511867 3.463611 9 H 3.332906 3.902906 3.434365 3.122436 4.073015 10 H 3.330503 3.434352 3.901078 3.118680 4.068689 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 2.757870 1.070000 0.000000 10 H 2.103938 2.754100 1.070000 1.852234 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 1.447531 -0.548834 0.000000 2 1 0 1.716122 -1.015760 0.924521 3 1 0 1.713378 -1.010990 -0.927705 4 6 0 0.771798 0.625880 0.000000 5 1 0 1.304599 1.553793 0.000000 6 6 0 -0.768202 0.625279 0.000000 7 1 0 -1.301728 1.552775 0.000000 8 6 0 -1.449988 -0.545932 0.000000 9 1 0 -1.720985 -1.011466 -0.924521 10 1 0 -1.718217 -1.006711 0.927705 --------------------------------------------------------------------- Rotational constants (GHZ): 17.4204832 6.0617970 4.7918402 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.735436927673 -1.037145061187 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.243000399900 -1.919507833320 1.747091135054 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 3.237815647859 -1.910494521767 -1.753108230931 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.458486519489 1.182741805920 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.465335358195 2.936243315309 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.451691503302 1.181605467127 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.459909435047 2.934320152300 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.740080567741 -1.031662163552 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -3.252190705826 -1.911393913664 -1.747091135054 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -3.246959521795 -1.902407488710 1.753108230931 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4594176310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.224210998135 A.U. after 16 cycles NFock= 15 Conv=0.35D-08 -V/T= 1.0173 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=2.84D-02 Max=1.40D-01 NDo= 30 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=5.50D-03 Max=4.51D-02 NDo= 33 LinEq1: Iter= 2 NonCon= 30 RMS=2.43D-03 Max=1.77D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 30 RMS=6.91D-04 Max=3.86D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 30 RMS=1.31D-04 Max=7.04D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 30 RMS=2.73D-05 Max=1.17D-04 NDo= 33 LinEq1: Iter= 6 NonCon= 30 RMS=4.18D-06 Max=2.05D-05 NDo= 33 LinEq1: Iter= 7 NonCon= 30 RMS=6.06D-07 Max=2.50D-06 NDo= 33 LinEq1: Iter= 8 NonCon= 30 RMS=1.55D-07 Max=1.13D-06 NDo= 33 LinEq1: Iter= 9 NonCon= 18 RMS=3.01D-08 Max=9.01D-08 NDo= 33 LinEq1: Iter= 10 NonCon= 0 RMS=3.77D-09 Max=1.81D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.01559 -0.93200 -0.78660 -0.68062 -0.56904 Alpha occ. eigenvalues -- -0.55854 -0.53030 -0.51305 -0.48528 -0.32026 Alpha occ. eigenvalues -- -0.26366 Alpha virt. eigenvalues -- -0.05590 0.01415 0.15914 0.19781 0.21162 Alpha virt. eigenvalues -- 0.22073 0.22621 0.23261 0.23496 0.24050 Alpha virt. eigenvalues -- 0.24430 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.01559 -0.93200 -0.78660 -0.68062 -0.56904 1 1 C 1S 0.38338 -0.47286 0.35833 -0.24075 0.05483 2 1PX -0.09596 0.01894 0.09561 -0.10019 0.29567 3 1PY 0.11959 -0.09811 -0.14498 0.30290 -0.12963 4 1PZ -0.00022 0.00031 -0.00016 -0.00008 0.00116 5 2 H 1S 0.14531 -0.19747 0.22138 -0.21665 0.12230 6 3 H 1S 0.14581 -0.19791 0.22107 -0.21570 0.12020 7 4 C 1S 0.49129 -0.33070 -0.31061 0.32249 -0.03198 8 1PX -0.04261 -0.20333 0.18323 0.16632 0.27794 9 1PY -0.10501 0.11301 -0.25244 0.16264 0.42328 10 1PZ -0.00006 0.00014 -0.00006 0.00005 0.00024 11 5 H 1S 0.18179 -0.15537 -0.22539 0.29669 0.32820 12 6 C 1S 0.49158 0.33039 -0.31026 -0.32240 -0.03253 13 1PX 0.04209 -0.20501 -0.18359 0.16524 -0.27765 14 1PY -0.10439 -0.11236 -0.25191 -0.16254 0.42238 15 1PZ 0.00006 0.00014 0.00006 0.00005 -0.00021 16 7 H 1S 0.18228 0.15595 -0.22480 -0.29627 0.32732 17 8 C 1S 0.38287 0.47344 0.35739 0.24199 0.05390 18 1PX 0.09639 0.01940 -0.09579 -0.10236 -0.29510 19 1PY 0.11921 0.09807 -0.14418 -0.30313 -0.12579 20 1PZ 0.00022 0.00031 0.00016 -0.00008 -0.00110 21 9 H 1S 0.14508 0.19774 0.22076 0.21760 0.12080 22 10 H 1S 0.14558 0.19818 0.22045 0.21665 0.11878 6 7 8 9 10 O O O O O Eigenvalues -- -0.55854 -0.53030 -0.51305 -0.48528 -0.32026 1 1 C 1S 0.00028 -0.00030 -0.00373 0.03817 0.00006 2 1PX 0.00060 0.00040 -0.02140 -0.27428 0.00026 3 1PY -0.00064 0.00356 0.41507 0.29972 -0.00013 4 1PZ 0.50395 -0.52972 0.00496 0.00119 -0.17105 5 2 H 1S 0.29128 -0.31597 -0.14190 -0.13272 -0.16056 6 3 H 1S -0.29143 0.31455 -0.14675 -0.13294 0.16111 7 4 C 1S 0.00051 -0.00073 -0.02577 0.00291 -0.00032 8 1PX 0.00032 0.00511 0.50780 -0.01450 -0.00010 9 1PY 0.00074 -0.00005 -0.15324 -0.44738 0.00047 10 1PZ 0.27770 -0.14033 0.00145 0.00105 0.64745 11 5 H 1S 0.00086 0.00121 0.05565 -0.31080 0.00016 12 6 C 1S -0.00050 -0.00074 -0.02671 -0.00357 0.00032 13 1PX 0.00035 -0.00510 -0.50751 -0.01638 -0.00011 14 1PY -0.00080 -0.00006 -0.15399 0.44869 -0.00047 15 1PZ 0.27753 0.14076 -0.00145 0.00105 0.64722 16 7 H 1S -0.00090 0.00120 0.05465 0.31196 -0.00015 17 8 C 1S -0.00029 -0.00030 -0.00398 -0.03815 -0.00006 18 1PX 0.00064 -0.00036 0.02522 -0.27858 0.00029 19 1PY 0.00065 0.00358 0.41559 -0.29665 0.00011 20 1PZ 0.50301 0.53067 -0.00497 0.00119 -0.17104 21 9 H 1S -0.29071 -0.31649 -0.14258 0.13264 0.16045 22 10 H 1S 0.29082 0.31505 -0.14744 0.13285 -0.16100 11 12 13 14 15 O V V V V Eigenvalues -- -0.26366 -0.05590 0.01415 0.15914 0.19781 1 1 C 1S 0.00192 0.00751 -0.00019 0.01402 0.12313 2 1PX 0.57127 0.57020 -0.00007 -0.12347 -0.24832 3 1PY 0.35061 0.30898 0.00004 -0.15161 0.31929 4 1PZ 0.00008 -0.00005 0.03400 -0.00011 0.00198 5 2 H 1S -0.00956 0.00353 0.12362 -0.06786 0.11349 6 3 H 1S -0.00957 0.00349 -0.12386 -0.06775 0.11563 7 4 C 1S -0.12265 0.06569 0.00022 -0.31498 -0.09193 8 1PX 0.15007 -0.21328 0.00024 0.58840 -0.04385 9 1PY -0.04580 -0.02914 -0.00031 -0.05431 0.43975 10 1PZ -0.00014 -0.00004 -0.68414 -0.00001 -0.00056 11 5 H 1S -0.10275 -0.16935 -0.00002 0.06911 -0.29414 12 6 C 1S 0.12329 0.06599 0.00022 0.31685 -0.09097 13 1PX 0.15022 0.21336 -0.00025 0.58674 0.04761 14 1PY 0.04609 -0.03028 -0.00031 0.05098 0.44418 15 1PZ -0.00011 0.00008 0.68434 -0.00002 0.00056 16 7 H 1S 0.10295 -0.17037 -0.00002 -0.06823 -0.29719 17 8 C 1S -0.00231 0.00819 -0.00019 -0.01582 0.12389 18 1PX 0.56928 -0.56766 0.00005 -0.12433 0.25138 19 1PY -0.35434 0.31279 0.00006 0.14974 0.32115 20 1PZ 0.00008 0.00004 -0.03409 -0.00010 -0.00199 21 9 H 1S 0.00974 0.00344 0.12373 0.06781 0.11481 22 10 H 1S 0.00973 0.00339 -0.12398 0.06769 0.11696 16 17 18 19 20 V V V V V Eigenvalues -- 0.21162 0.22073 0.22621 0.23261 0.23496 1 1 C 1S -0.17588 0.10244 0.15858 0.00043 0.00042 2 1PX 0.21969 0.14831 -0.06637 0.00228 -0.00213 3 1PY -0.37662 -0.12631 0.23045 -0.00380 0.00489 4 1PZ -0.00381 -0.00096 0.00559 0.47087 -0.46174 5 2 H 1S -0.07759 -0.17106 -0.01633 -0.37895 0.36524 6 3 H 1S -0.08273 -0.17192 -0.00795 0.37537 -0.36213 7 4 C 1S 0.39989 -0.11853 -0.38164 0.00265 -0.00458 8 1PX 0.15634 -0.19317 -0.28277 0.00061 -0.00322 9 1PY -0.21339 -0.37514 -0.06741 -0.00096 -0.00012 10 1PZ 0.00062 0.00008 -0.00147 -0.06343 0.10916 11 5 H 1S -0.20612 0.45473 0.42287 -0.00138 0.00429 12 6 C 1S -0.39467 0.11532 -0.38669 -0.00257 -0.00466 13 1PX 0.15354 -0.19055 0.28820 0.00056 0.00327 14 1PY 0.21189 0.37251 -0.07033 0.00096 -0.00014 15 1PZ 0.00061 0.00009 0.00147 -0.06122 -0.11039 16 7 H 1S 0.20189 -0.44914 0.43036 0.00131 0.00437 17 8 C 1S 0.17374 -0.09916 0.15906 -0.00041 0.00039 18 1PX 0.22003 0.14778 0.06930 0.00225 0.00222 19 1PY 0.37076 0.12440 0.23424 0.00368 0.00499 20 1PZ -0.00376 -0.00096 -0.00566 0.46124 0.47131 21 9 H 1S 0.07692 0.16783 -0.01467 0.37134 0.37301 22 10 H 1S 0.08200 0.16870 -0.00619 -0.36786 -0.36977 21 22 V V Eigenvalues -- 0.24050 0.24430 1 1 C 1S 0.42793 -0.41649 2 1PX 0.05465 -0.04575 3 1PY -0.15107 0.08531 4 1PZ -0.00237 0.00192 5 2 H 1S -0.36182 0.32318 6 3 H 1S -0.36455 0.32541 7 4 C 1S -0.00873 -0.01914 8 1PX -0.02229 0.04342 9 1PY 0.15117 -0.26513 10 1PZ 0.00029 -0.00010 11 5 H 1S -0.08823 0.17365 12 6 C 1S -0.00879 0.01674 13 1PX 0.02407 0.04566 14 1PY 0.14618 0.26506 15 1PZ -0.00029 -0.00010 16 7 H 1S -0.08405 -0.17121 17 8 C 1S 0.42443 0.42129 18 1PX -0.05618 -0.04653 19 1PY -0.15095 -0.08578 20 1PZ 0.00233 0.00196 21 9 H 1S -0.35981 -0.32687 22 10 H 1S -0.36249 -0.32914 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12283 2 1PX 0.03910 1.03642 3 1PY -0.05835 0.02666 1.07711 4 1PZ 0.00022 0.00004 0.00010 1.12773 5 2 H 1S 0.56577 0.19067 -0.36028 0.68160 0.83862 6 3 H 1S 0.56502 0.18935 -0.35788 -0.68381 -0.00188 7 4 C 1S 0.30801 -0.39038 0.37046 0.00067 -0.00196 8 1PX 0.23701 0.32422 0.52339 0.00042 -0.00119 9 1PY -0.43338 0.39353 -0.41280 -0.00081 0.00957 10 1PZ 0.00018 -0.00011 0.00015 0.20709 0.04181 11 5 H 1S -0.00660 0.10148 0.02181 -0.00008 0.03447 12 6 C 1S -0.00581 0.04817 0.01798 -0.00003 0.01299 13 1PX -0.01231 -0.04591 -0.05021 -0.00001 0.02137 14 1PY 0.00584 0.06306 0.03560 0.00004 -0.00031 15 1PZ 0.00016 0.00001 -0.00012 -0.09084 -0.13506 16 7 H 1S 0.03353 0.12502 0.11841 0.00007 -0.00123 17 8 C 1S -0.01154 0.01463 -0.00011 0.00001 0.00219 18 1PX -0.01543 0.61208 0.31466 -0.00006 0.00653 19 1PY 0.00038 -0.32028 -0.18123 -0.00001 -0.00169 20 1PZ -0.00001 -0.00005 0.00001 0.00324 0.01348 21 9 H 1S 0.00219 -0.00635 -0.00156 -0.01346 -0.01873 22 10 H 1S 0.00214 -0.00638 -0.00155 0.01350 0.02525 6 7 8 9 10 6 3 H 1S 0.83880 7 4 C 1S -0.00171 1.13588 8 1PX -0.00093 0.00521 0.92453 9 1PY 0.00911 0.07324 0.00348 1.03774 10 1PZ -0.04228 -0.00006 0.00009 -0.00004 1.03201 11 5 H 1S 0.03434 0.61228 0.28093 0.68530 0.00003 12 6 C 1S 0.01302 0.22250 -0.40531 -0.00425 0.00025 13 1PX 0.02120 0.40455 -0.55680 0.01265 -0.00022 14 1PY -0.00040 -0.00438 -0.01257 0.06991 -0.00035 15 1PZ 0.13541 -0.00027 -0.00019 0.00035 0.95272 16 7 H 1S -0.00119 -0.02268 -0.00056 -0.01412 -0.00006 17 8 C 1S 0.00214 -0.00576 0.01263 0.00607 -0.00016 18 1PX 0.00656 -0.04833 -0.04475 -0.06124 0.00002 19 1PY -0.00168 0.01814 0.05073 0.03535 0.00012 20 1PZ -0.01353 0.00003 -0.00001 -0.00004 -0.09105 21 9 H 1S 0.02525 0.01304 -0.02153 -0.00029 0.13508 22 10 H 1S -0.01885 0.01307 -0.02136 -0.00038 -0.13544 11 12 13 14 15 11 5 H 1S 0.82796 12 6 C 1S -0.02283 1.13600 13 1PX 0.00038 -0.00436 0.92465 14 1PY -0.01421 0.07315 -0.00302 1.03792 15 1PZ 0.00007 0.00006 0.00008 0.00005 1.03148 16 7 H 1S -0.05079 0.61173 -0.28050 0.68558 -0.00001 17 8 C 1S 0.03369 0.30786 -0.23847 -0.43274 -0.00018 18 1PX -0.12326 0.39324 0.31993 -0.39752 -0.00003 19 1PY 0.11890 0.36766 -0.52617 -0.40887 -0.00020 20 1PZ -0.00007 -0.00067 0.00043 0.00081 0.20722 21 9 H 1S -0.00133 -0.00193 0.00120 0.00955 -0.04201 22 10 H 1S -0.00129 -0.00168 0.00094 0.00909 0.04249 16 17 18 19 20 16 7 H 1S 0.82781 17 8 C 1S -0.00625 1.12279 18 1PX -0.10212 -0.03922 1.03745 19 1PY 0.02352 -0.05822 -0.02649 1.07722 20 1PZ 0.00007 -0.00023 0.00003 -0.00009 1.12782 21 9 H 1S 0.03435 0.56576 -0.19256 -0.35930 -0.68156 22 10 H 1S 0.03421 0.56501 -0.19126 -0.35689 0.68377 21 22 21 9 H 1S 0.83853 22 10 H 1S -0.00177 0.83870 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12283 2 1PX 0.00000 1.03642 3 1PY 0.00000 0.00000 1.07711 4 1PZ 0.00000 0.00000 0.00000 1.12773 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83862 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.83880 7 4 C 1S 0.00000 1.13588 8 1PX 0.00000 0.00000 0.92453 9 1PY 0.00000 0.00000 0.00000 1.03774 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.03201 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.82796 12 6 C 1S 0.00000 1.13600 13 1PX 0.00000 0.00000 0.92465 14 1PY 0.00000 0.00000 0.00000 1.03792 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.03148 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.82781 17 8 C 1S 0.00000 1.12279 18 1PX 0.00000 0.00000 1.03745 19 1PY 0.00000 0.00000 0.00000 1.07722 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.12782 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.83853 22 10 H 1S 0.00000 0.83870 Gross orbital populations: 1 1 1 C 1S 1.12283 2 1PX 1.03642 3 1PY 1.07711 4 1PZ 1.12773 5 2 H 1S 0.83862 6 3 H 1S 0.83880 7 4 C 1S 1.13588 8 1PX 0.92453 9 1PY 1.03774 10 1PZ 1.03201 11 5 H 1S 0.82796 12 6 C 1S 1.13600 13 1PX 0.92465 14 1PY 1.03792 15 1PZ 1.03148 16 7 H 1S 0.82781 17 8 C 1S 1.12279 18 1PX 1.03745 19 1PY 1.07722 20 1PZ 1.12782 21 9 H 1S 0.83853 22 10 H 1S 0.83870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.364090 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.838624 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.838800 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.130155 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.827962 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130050 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.827811 0.000000 0.000000 0.000000 8 C 0.000000 4.365280 0.000000 0.000000 9 H 0.000000 0.000000 0.838526 0.000000 10 H 0.000000 0.000000 0.000000 0.838702 Mulliken charges: 1 1 C -0.364090 2 H 0.161376 3 H 0.161200 4 C -0.130155 5 H 0.172038 6 C -0.130050 7 H 0.172189 8 C -0.365280 9 H 0.161474 10 H 0.161298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041514 4 C 0.041883 6 C 0.042139 8 C -0.042508 APT charges: 1 1 C -0.364090 2 H 0.161376 3 H 0.161200 4 C -0.130155 5 H 0.172038 6 C -0.130050 7 H 0.172189 8 C -0.365280 9 H 0.161474 10 H 0.161298 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041514 4 C 0.041883 6 C 0.042139 8 C -0.042508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= 0.4552 Z= 0.0000 Tot= 0.4552 N-N= 7.045941763096D+01 E-N=-1.141881882746D+02 KE=-1.297231984208D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.015593 -1.002802 2 O -0.932002 -0.920353 3 O -0.786603 -0.780555 4 O -0.680616 -0.678426 5 O -0.569038 -0.534281 6 O -0.558540 -0.539745 7 O -0.530305 -0.521899 8 O -0.513048 -0.444660 9 O -0.485281 -0.442607 10 O -0.320264 -0.329448 11 O -0.263663 -0.291383 12 V -0.055899 -0.284275 13 V 0.014150 -0.250985 14 V 0.159139 -0.160369 15 V 0.197806 -0.149883 16 V 0.211624 -0.153453 17 V 0.220731 -0.190789 18 V 0.226214 -0.183518 19 V 0.232610 -0.189708 20 V 0.234964 -0.185610 21 V 0.240497 -0.219155 22 V 0.244304 -0.202630 Total kinetic energy from orbitals=-1.297231984208D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 149.495 -0.121 20.548 -0.012 0.000 10.547 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 -0.019763205 0.012549425 -0.000160628 2 1 -0.001068453 0.007327970 0.000776725 3 1 -0.001267912 0.007653093 -0.000874430 4 6 0.101741436 -0.016725611 0.000258075 5 1 0.011322696 -0.010631264 0.000006441 6 6 -0.101506829 -0.016860218 -0.000261680 7 1 -0.011410772 -0.010952957 -0.000002891 8 6 0.019521915 0.012686786 0.000160666 9 1 0.001112015 0.007316150 -0.000767071 10 1 0.001319109 0.007636627 0.000864794 ------------------------------------------------------------------- Cartesian Forces: Max 0.101741436 RMS 0.027708742 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.090964561 RMS 0.019625217 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 --- 0.00805 0.01343 0.02173 0.02522 0.02670 Eigenvalues --- 0.04072 0.04490 0.07464 0.07864 0.07999 Eigenvalues --- 0.08079 0.09425 0.09491 0.15260 0.25584 Eigenvalues --- 0.26402 0.27226 0.27230 0.27277 0.27279 Eigenvalues --- 0.28646 0.33322 0.68442 0.69167 RFO step: Lambda=-6.10834797D-02 EMin= 8.05253536D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.492 Iteration 1 RMS(Cart)= 0.06229748 RMS(Int)= 0.01112946 Iteration 2 RMS(Cart)= 0.01721507 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00414 0.00000 0.00019 0.00019 2.02220 R2 2.02201 0.00438 0.00000 0.00030 0.00030 2.02231 R3 2.56096 0.03488 0.00000 0.05409 0.05409 2.61505 R4 2.02201 0.00358 0.00000 0.02665 0.02665 2.04866 R5 2.91018 -0.09096 0.00000 -0.26204 -0.26204 2.64814 R6 2.02201 0.00381 0.00000 0.02677 0.02677 2.04877 R7 2.56096 0.03493 0.00000 0.05402 0.05402 2.61498 R8 2.02201 0.00413 0.00000 0.00032 0.00032 2.02233 R9 2.02201 0.00437 0.00000 0.00042 0.00042 2.02243 A1 2.09241 -0.00770 0.00000 -0.01405 -0.01405 2.07836 A2 2.09836 0.00354 0.00000 0.00614 0.00614 2.10449 A3 2.09241 0.00416 0.00000 0.00792 0.00792 2.10033 A4 2.09836 0.00738 0.00000 -0.05012 -0.05012 2.04824 A5 2.09241 0.01581 0.00000 0.06494 0.06494 2.15735 A6 2.09241 -0.02318 0.00000 -0.01482 -0.01482 2.07759 A7 2.09241 -0.02318 0.00000 -0.01456 -0.01456 2.07785 A8 2.09836 0.01531 0.00000 0.06298 0.06298 2.16134 A9 2.09241 0.00786 0.00000 -0.04842 -0.04842 2.04400 A10 2.09836 0.00354 0.00000 0.00611 0.00611 2.10446 A11 2.09241 0.00416 0.00000 0.00789 0.00789 2.10030 A12 2.09241 -0.00770 0.00000 -0.01399 -0.01399 2.07842 D1 1.57080 0.00238 0.00000 -0.00092 -0.00092 1.56987 D2 -1.57080 0.00238 0.00000 -0.00096 -0.00096 -1.57175 D3 -1.57080 -0.00238 0.00000 0.00095 0.00095 -1.56985 D4 1.57080 -0.00238 0.00000 0.00091 0.00091 1.57171 D5 3.14159 0.00001 0.00000 0.00007 0.00007 -3.14152 D6 0.00000 0.00002 0.00000 0.00011 0.00011 0.00011 D7 0.00000 0.00001 0.00000 0.00004 0.00004 0.00004 D8 3.14159 0.00001 0.00000 0.00007 0.00007 -3.14152 D9 -1.57080 0.00238 0.00000 -0.00104 -0.00104 -1.57184 D10 1.57080 -0.00237 0.00000 0.00102 0.00102 1.57182 D11 1.57080 0.00238 0.00000 -0.00101 -0.00101 1.56979 D12 -1.57080 -0.00237 0.00000 0.00105 0.00105 -1.56974 Item Value Threshold Converged? Maximum Force 0.090965 0.000450 NO RMS Force 0.019625 0.000300 NO Maximum Displacement 0.144424 0.001800 NO RMS Displacement 0.061764 0.001200 NO Predicted change in Energy=-2.540258D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.828303 2.799550 -0.000290 2 1 0 -4.130287 3.252638 0.920924 3 1 0 -4.127863 3.249383 -0.923953 4 6 0 -3.062883 1.646683 -0.000109 5 1 0 -3.589513 0.699087 -0.000171 6 6 0 -1.661547 1.646046 0.000109 7 1 0 -1.135503 0.698054 0.000174 8 6 0 -0.890515 2.795122 0.000289 9 1 0 -0.586248 3.246686 -0.920999 10 1 0 -0.588672 3.243437 0.924024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070102 0.000000 3 H 1.070159 1.844881 0.000000 4 C 1.383824 2.136994 2.134553 0.000000 5 H 2.113992 2.767937 2.765357 1.084102 0.000000 6 C 2.454670 3.086052 3.083390 1.401336 2.147972 7 H 3.415766 4.042575 4.039494 2.148183 2.454010 8 C 2.937791 3.398972 3.397204 2.457253 3.417302 9 H 3.399788 3.994112 3.541617 3.088975 4.044476 10 H 3.398029 3.541628 3.992609 3.086318 4.041398 6 7 8 9 10 6 C 0.000000 7 H 1.084164 0.000000 8 C 1.383787 2.111330 0.000000 9 H 2.136997 2.765098 1.070168 0.000000 10 H 2.134558 2.762516 1.070225 1.845028 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 1.468236 -0.541020 0.000135 2 1 0 1.770388 -0.993818 0.921437 3 1 0 1.768493 -0.990568 -0.923440 4 6 0 0.701712 0.611113 0.000093 5 1 0 1.227434 1.559212 0.000181 6 6 0 -0.699624 0.610407 -0.000094 7 1 0 -1.226576 1.557895 -0.000182 8 6 0 -1.469554 -0.539407 -0.000134 9 1 0 -1.773123 -0.991264 -0.921510 10 1 0 -1.771235 -0.988009 0.923514 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9030528 6.1130224 4.8575354 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7326443020 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\fht14\Labs\Year3\Transition States\Method1\At2\butadiene_optMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000095 -0.000275 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.202046229251 A.U. after 27 cycles NFock= 26 Conv=0.34D-08 -V/T= 1.0155 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 -0.013690578 0.006353238 -0.000152701 2 1 -0.001051969 0.004241717 0.000194050 3 1 -0.001152968 0.004472222 -0.000220852 4 6 0.036181294 -0.007960482 0.000159106 5 1 0.003387859 -0.006997848 0.000030675 6 6 -0.035954074 -0.008075433 -0.000208193 7 1 -0.003485888 -0.007200214 0.000021067 8 6 0.013521155 0.006489742 0.000150412 9 1 0.001030082 0.004251888 -0.000168860 10 1 0.001215086 0.004425170 0.000195296 ------------------------------------------------------------------- Cartesian Forces: Max 0.036181294 RMS 0.010627692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023673588 RMS 0.008044561 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.22D-02 DEPred=-2.54D-02 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0004D-01 Trust test= 8.73D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00805 0.01342 0.02173 0.02670 0.03229 Eigenvalues --- 0.04072 0.04866 0.07464 0.07863 0.08003 Eigenvalues --- 0.08079 0.09425 0.09491 0.19835 0.25584 Eigenvalues --- 0.26402 0.27226 0.27277 0.27279 0.28102 Eigenvalues --- 0.29241 0.37603 0.67049 0.69167 RFO step: Lambda=-3.82458861D-03 EMin= 8.05238984D-03 Quartic linear search produced a step of 0.29076. Iteration 1 RMS(Cart)= 0.06614320 RMS(Int)= 0.00349443 Iteration 2 RMS(Cart)= 0.00366021 RMS(Int)= 0.00032391 Iteration 3 RMS(Cart)= 0.00000698 RMS(Int)= 0.00032387 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02220 0.00226 0.00006 0.00832 0.00837 2.03057 R2 2.02231 0.00239 0.00009 0.00834 0.00843 2.03073 R3 2.61505 0.02134 0.01573 0.00004 0.01577 2.63082 R4 2.04866 0.00447 0.00775 0.00212 0.00987 2.05852 R5 2.64814 -0.02367 -0.07619 0.06870 -0.00749 2.64065 R6 2.04877 0.00460 0.00778 0.00221 0.00999 2.05876 R7 2.61498 0.02138 0.01571 -0.00002 0.01569 2.63067 R8 2.02233 0.00223 0.00009 0.00805 0.00814 2.03046 R9 2.02243 0.00236 0.00012 0.00808 0.00820 2.03063 A1 2.07836 -0.00478 -0.00409 -0.04246 -0.04730 2.03106 A2 2.10449 0.00218 0.00178 0.01986 0.02089 2.12538 A3 2.10033 0.00261 0.00230 0.02272 0.02427 2.12460 A4 2.04824 0.00109 -0.01457 0.10103 0.08645 2.13469 A5 2.15735 0.01085 0.01888 0.01168 0.03057 2.18792 A6 2.07759 -0.01194 -0.00431 -0.11271 -0.11702 1.96057 A7 2.07785 -0.01196 -0.00423 -0.11359 -0.11782 1.96003 A8 2.16134 0.01052 0.01831 0.00959 0.02790 2.18924 A9 2.04400 0.00144 -0.01408 0.10400 0.08992 2.13392 A10 2.10446 0.00218 0.00178 0.01999 0.02100 2.12546 A11 2.10030 0.00261 0.00229 0.02282 0.02435 2.12465 A12 2.07842 -0.00479 -0.00407 -0.04267 -0.04751 2.03091 D1 1.56987 0.00128 -0.00027 0.03762 0.03733 1.60720 D2 -1.57175 0.00128 -0.00028 0.03779 0.03749 -1.53426 D3 -1.56985 -0.00132 0.00028 -0.03779 -0.03750 -1.60735 D4 1.57171 -0.00133 0.00027 -0.03762 -0.03733 1.53438 D5 -3.14152 0.00001 0.00002 -0.00020 -0.00018 3.14149 D6 0.00011 0.00001 0.00003 -0.00024 -0.00020 -0.00010 D7 0.00004 0.00001 0.00001 -0.00003 -0.00002 0.00002 D8 -3.14152 0.00001 0.00002 -0.00006 -0.00005 -3.14157 D9 -1.57184 0.00132 -0.00030 0.03815 0.03782 -1.53402 D10 1.57182 -0.00128 0.00030 -0.03769 -0.03737 1.53445 D11 1.56979 0.00133 -0.00029 0.03811 0.03780 1.60759 D12 -1.56974 -0.00127 0.00031 -0.03772 -0.03739 -1.60714 Item Value Threshold Converged? Maximum Force 0.023674 0.000450 NO RMS Force 0.008045 0.000300 NO Maximum Displacement 0.217216 0.001800 NO RMS Displacement 0.067049 0.001200 NO Predicted change in Energy=-3.105308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.864431 2.793312 -0.000904 2 1 0 -4.164683 3.274388 0.911803 3 1 0 -4.163229 3.273874 -0.914459 4 6 0 -3.060091 1.657014 -0.000454 5 1 0 -3.475165 0.649869 -0.000639 6 6 0 -1.662718 1.655415 0.000420 7 1 0 -1.250448 0.646983 0.000737 8 6 0 -0.854333 2.788739 0.000872 9 1 0 -0.552494 3.268894 -0.911730 10 1 0 -0.553741 3.268198 0.914354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074532 0.000000 3 H 1.074618 1.826263 0.000000 4 C 1.392170 2.160610 2.160221 0.000000 5 H 2.178504 2.862881 2.862500 1.089324 0.000000 6 C 2.478377 3.116331 3.115922 1.397374 2.072700 7 H 3.382253 4.028158 4.027708 2.072431 2.224719 8 C 3.010102 3.467574 3.467273 2.479148 3.382828 9 H 3.467666 4.046382 3.610739 3.117150 4.028819 10 H 3.467546 3.610948 4.046356 3.116822 4.028347 6 7 8 9 10 6 C 0.000000 7 H 1.089450 0.000000 8 C 1.392088 2.178078 0.000000 9 H 2.160539 2.862543 1.074475 0.000000 10 H 2.160133 2.861969 1.074564 1.826085 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 1.504842 -0.532989 0.000062 2 1 0 1.805168 -1.013639 0.912969 3 1 0 1.804857 -1.013172 -0.913294 4 6 0 0.698976 0.602228 -0.000021 5 1 0 1.112697 1.609930 0.000029 6 6 0 -0.698398 0.601951 -0.000021 7 1 0 -1.112021 1.609828 0.000012 8 6 0 -1.505260 -0.532458 -0.000046 9 1 0 -1.805882 -1.013041 -0.912824 10 1 0 -1.805779 -1.012298 0.913261 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9080227 5.9403598 4.7420350 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4662203653 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\fht14\Labs\Year3\Transition States\Method1\At2\butadiene_optMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000062 -0.000200 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.200019170112 A.U. after 25 cycles NFock= 24 Conv=0.37D-08 -V/T= 1.0154 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 -0.003592964 -0.000601900 -0.000063383 2 1 -0.000061024 -0.000090624 -0.000435406 3 1 0.000203017 0.000117434 0.000466138 4 6 0.020545219 0.000956726 -0.000123054 5 1 -0.005645215 -0.000333505 0.000170244 6 6 -0.020506341 0.000811388 -0.000225495 7 1 0.005639627 -0.000345824 0.000174796 8 6 0.003536927 -0.000551675 0.000065001 9 1 -0.000204836 0.000102656 0.000406858 10 1 0.000085590 -0.000064676 -0.000435698 ------------------------------------------------------------------- Cartesian Forces: Max 0.020545219 RMS 0.005583330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011448977 RMS 0.002857083 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.03D-03 DEPred=-3.11D-03 R= 6.53D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 8.4853D-01 7.5703D-01 Trust test= 6.53D-01 RLast= 2.52D-01 DXMaxT set to 7.57D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00805 0.01342 0.02170 0.02665 0.03678 Eigenvalues --- 0.04067 0.05351 0.07464 0.07863 0.07891 Eigenvalues --- 0.08079 0.09425 0.09490 0.20479 0.25587 Eigenvalues --- 0.26402 0.27226 0.27277 0.27279 0.28135 Eigenvalues --- 0.29900 0.37116 0.66043 0.69167 RFO step: Lambda=-4.02552829D-03 EMin= 8.04923551D-03 Quartic linear search produced a step of -0.22924. Iteration 1 RMS(Cart)= 0.05137856 RMS(Int)= 0.00260568 Iteration 2 RMS(Cart)= 0.00288272 RMS(Int)= 0.00003014 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00002999 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03057 -0.00039 -0.00192 -0.00271 -0.00463 2.02594 R2 2.03073 -0.00040 -0.00193 -0.00285 -0.00478 2.02595 R3 2.63082 0.00152 -0.00362 0.03985 0.03624 2.66706 R4 2.05852 0.00246 -0.00226 0.03178 0.02952 2.08804 R5 2.64065 -0.01145 0.00172 -0.13564 -0.13393 2.50673 R6 2.05876 0.00245 -0.00229 0.03162 0.02933 2.08809 R7 2.63067 0.00157 -0.00360 0.03994 0.03635 2.66701 R8 2.03046 -0.00036 -0.00187 -0.00245 -0.00432 2.02614 R9 2.03063 -0.00038 -0.00188 -0.00268 -0.00455 2.02608 A1 2.03106 -0.00029 0.01084 -0.00826 0.00265 2.03371 A2 2.12538 0.00012 -0.00479 0.00357 -0.00115 2.12423 A3 2.12460 0.00016 -0.00556 0.00527 -0.00022 2.12438 A4 2.13469 -0.00621 -0.01982 -0.11443 -0.13425 2.00045 A5 2.18792 0.00193 -0.00701 0.04315 0.03615 2.22407 A6 1.96057 0.00427 0.02683 0.07127 0.09810 2.05867 A7 1.96003 0.00433 0.02701 0.07196 0.09897 2.05900 A8 2.18924 0.00182 -0.00640 0.04059 0.03420 2.22344 A9 2.13392 -0.00615 -0.02061 -0.11256 -0.13317 2.00075 A10 2.12546 0.00009 -0.00481 0.00328 -0.00147 2.12400 A11 2.12465 0.00019 -0.00558 0.00537 -0.00014 2.12451 A12 2.03091 -0.00028 0.01089 -0.00805 0.00291 2.03382 D1 1.60720 -0.00008 -0.00856 -0.00539 -0.01395 1.59325 D2 -1.53426 -0.00008 -0.00860 -0.00529 -0.01389 -1.54815 D3 -1.60735 -0.00021 0.00860 0.00403 0.01262 -1.59472 D4 1.53438 -0.00021 0.00856 0.00413 0.01268 1.54706 D5 3.14149 0.00000 0.00004 0.00000 0.00003 3.14151 D6 -0.00010 0.00000 0.00005 0.00032 0.00037 0.00028 D7 0.00002 0.00000 0.00000 0.00010 0.00010 0.00011 D8 -3.14157 0.00001 0.00001 0.00042 0.00044 -3.14112 D9 -1.53402 0.00020 -0.00867 -0.00456 -0.01322 -1.54723 D10 1.53445 0.00008 0.00857 0.00525 0.01383 1.54828 D11 1.60759 0.00020 -0.00866 -0.00421 -0.01288 1.59470 D12 -1.60714 0.00009 0.00857 0.00560 0.01416 -1.59297 Item Value Threshold Converged? Maximum Force 0.011449 0.000450 NO RMS Force 0.002857 0.000300 NO Maximum Displacement 0.130824 0.001800 NO RMS Displacement 0.052217 0.001200 NO Predicted change in Energy=-2.369313D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.880166 2.789457 -0.001176 2 1 0 -4.206050 3.250157 0.910368 3 1 0 -4.204155 3.250645 -0.913157 4 6 0 -3.024309 1.667226 -0.000479 5 1 0 -3.543940 0.692092 -0.000508 6 6 0 -1.697807 1.664930 0.000389 7 1 0 -1.181220 0.688150 0.000926 8 6 0 -0.838792 2.784716 0.001122 9 1 0 -0.512365 3.244910 -0.910611 10 1 0 -0.512528 3.244403 0.913126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072080 0.000000 3 H 1.072088 1.823526 0.000000 4 C 1.411345 2.175275 2.175370 0.000000 5 H 2.124144 2.794956 2.795533 1.104944 0.000000 6 C 2.455047 3.103592 3.103359 1.326504 2.086772 7 H 3.420498 4.067009 4.066948 2.087000 2.362724 8 C 3.041379 3.518776 3.518333 2.454642 3.420073 9 H 3.518038 4.118167 3.691796 3.102787 4.066400 10 H 3.519078 3.693527 4.118672 3.103418 4.066752 6 7 8 9 10 6 C 0.000000 7 H 1.104972 0.000000 8 C 1.411322 2.124346 0.000000 9 H 2.175208 2.795583 1.072189 0.000000 10 H 2.175480 2.795298 1.072153 1.823738 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 1.520813 -0.526673 0.000038 2 1 0 1.846783 -0.986718 0.911882 3 1 0 1.846235 -0.987444 -0.911644 4 6 0 0.663107 0.594145 -0.000042 5 1 0 1.181130 1.570134 0.000185 6 6 0 -0.663397 0.594255 -0.000153 7 1 0 -1.181594 1.570183 -0.000124 8 6 0 -1.520565 -0.526945 0.000092 9 1 0 -1.845561 -0.987794 -0.911822 10 1 0 -1.846744 -0.987052 0.911915 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4628532 5.8789092 4.7393709 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5368231456 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\fht14\Labs\Year3\Transition States\Method1\At2\butadiene_optMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 0.000018 -0.000144 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.200885260597 A.U. after 20 cycles NFock= 19 Conv=0.28D-08 -V/T= 1.0154 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 0.001356084 -0.000444252 -0.000018165 2 1 0.000049109 -0.000413969 0.000120903 3 1 0.000361580 -0.000188526 -0.000115343 4 6 -0.049675342 0.001457528 -0.000211710 5 1 0.001192849 -0.000370275 0.000189504 6 6 0.049651391 0.001325270 -0.000105848 7 1 -0.001221217 -0.000334991 0.000192359 8 6 -0.001270508 -0.000413018 -0.000064894 9 1 -0.000366412 -0.000182476 -0.000068881 10 1 -0.000077533 -0.000435290 0.000082075 ------------------------------------------------------------------- Cartesian Forces: Max 0.049675342 RMS 0.012838278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046715734 RMS 0.008161050 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 1 2 4 3 DE= 8.66D-04 DEPred=-2.37D-03 R=-3.66D-01 Trust test=-3.66D-01 RLast= 2.85D-01 DXMaxT set to 3.79D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55702. Iteration 1 RMS(Cart)= 0.02957284 RMS(Int)= 0.00082367 Iteration 2 RMS(Cart)= 0.00089152 RMS(Int)= 0.00001016 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00001015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02594 -0.00009 0.00258 0.00000 0.00258 2.02852 R2 2.02595 -0.00009 0.00266 0.00000 0.00266 2.02862 R3 2.66706 -0.00190 -0.02018 0.00000 -0.02018 2.64687 R4 2.08804 -0.00023 -0.01644 0.00000 -0.01644 2.07160 R5 2.50673 0.04672 0.07460 0.00000 0.07460 2.58133 R6 2.08809 -0.00027 -0.01634 0.00000 -0.01634 2.07176 R7 2.66701 -0.00186 -0.02025 0.00000 -0.02025 2.64677 R8 2.02614 -0.00013 0.00241 0.00000 0.00241 2.02855 R9 2.02608 -0.00014 0.00254 0.00000 0.00254 2.02861 A1 2.03371 0.00050 -0.00148 0.00000 -0.00145 2.03226 A2 2.12423 -0.00024 0.00064 0.00000 0.00067 2.12489 A3 2.12438 -0.00026 0.00012 0.00000 0.00015 2.12452 A4 2.00045 0.00153 0.07478 0.00000 0.07478 2.07522 A5 2.22407 -0.00051 -0.02013 0.00000 -0.02013 2.20393 A6 2.05867 -0.00103 -0.05464 0.00000 -0.05464 2.00403 A7 2.05900 -0.00107 -0.05513 0.00000 -0.05513 2.00387 A8 2.22344 -0.00045 -0.01905 0.00000 -0.01905 2.20439 A9 2.00075 0.00151 0.07418 0.00000 0.07418 2.07493 A10 2.12400 -0.00022 0.00082 0.00000 0.00084 2.12484 A11 2.12451 -0.00027 0.00008 0.00000 0.00010 2.12461 A12 2.03382 0.00049 -0.00162 0.00000 -0.00160 2.03223 D1 1.59325 -0.00018 0.00777 0.00000 0.00777 1.60102 D2 -1.54815 -0.00017 0.00774 0.00000 0.00774 -1.54041 D3 -1.59472 -0.00016 -0.00703 0.00000 -0.00703 -1.60175 D4 1.54706 -0.00015 -0.00706 0.00000 -0.00706 1.54000 D5 3.14151 -0.00002 -0.00001 0.00000 -0.00001 3.14150 D6 0.00028 -0.00001 -0.00021 0.00000 -0.00021 0.00007 D7 0.00011 0.00000 -0.00005 0.00000 -0.00005 0.00006 D8 -3.14112 0.00001 -0.00025 0.00000 -0.00025 -3.14137 D9 -1.54723 0.00016 0.00736 0.00000 0.00736 -1.53987 D10 1.54828 0.00016 -0.00770 0.00000 -0.00771 1.54057 D11 1.59470 0.00017 0.00717 0.00000 0.00718 1.60188 D12 -1.59297 0.00017 -0.00789 0.00000 -0.00789 -1.60086 Item Value Threshold Converged? Maximum Force 0.046716 0.000450 NO RMS Force 0.008161 0.000300 NO Maximum Displacement 0.072460 0.001800 NO RMS Displacement 0.029312 0.001200 NO Predicted change in Energy=-1.280701D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.871395 2.791923 -0.001024 2 1 0 -4.183149 3.264136 0.911177 3 1 0 -4.181491 3.264064 -0.913887 4 6 0 -3.044237 1.661583 -0.000466 5 1 0 -3.505838 0.667262 -0.000581 6 6 0 -1.678258 1.659670 0.000406 7 1 0 -1.219564 0.663914 0.000817 8 6 0 -0.847457 2.787266 0.000982 9 1 0 -0.534586 3.258734 -0.911242 10 1 0 -0.535358 3.258134 0.913818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073446 0.000000 3 H 1.073497 1.825065 0.000000 4 C 1.400664 2.167116 2.166941 0.000000 5 H 2.155879 2.834397 2.834433 1.096243 0.000000 6 C 2.468167 3.110996 3.110657 1.365980 2.079645 7 H 3.400093 4.046325 4.046045 2.079610 2.286278 8 C 3.023942 3.490373 3.490001 2.468401 3.400207 9 H 3.490087 4.078389 3.646910 3.111069 4.046402 10 H 3.490478 3.647797 4.078582 3.111168 4.046294 6 7 8 9 10 6 C 0.000000 7 H 1.096326 0.000000 8 C 1.400608 2.155710 0.000000 9 H 2.167047 2.834455 1.073463 0.000000 10 H 2.166941 2.834023 1.073496 1.825060 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 1.511918 -0.530375 0.000050 2 1 0 1.823760 -1.002061 0.912493 3 1 0 1.823333 -1.002115 -0.912572 4 6 0 0.683077 0.598732 -0.000029 5 1 0 1.143197 1.593739 0.000099 6 6 0 -0.682904 0.598610 -0.000079 7 1 0 -1.143081 1.593681 -0.000046 8 6 0 -1.512024 -0.530223 0.000014 9 1 0 -1.823577 -1.002218 -0.912388 10 1 0 -1.824037 -1.001493 0.912672 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1383812 5.9137042 4.7405561 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4908961321 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\fht14\Labs\Year3\Transition States\Method1\At2\butadiene_optMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000008 -0.000069 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000032 -0.000011 0.000075 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.199003197471 A.U. after 18 cycles NFock= 17 Conv=0.45D-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 -0.001499913 -0.000559292 -0.000043854 2 1 -0.000039300 -0.000256983 -0.000195692 3 1 0.000285283 -0.000014529 0.000215743 4 6 -0.005990095 0.000942664 -0.000183738 5 1 -0.002671546 -0.000080682 0.000203668 6 6 0.006000638 0.000833622 -0.000201601 7 1 0.002658033 -0.000073772 0.000207506 8 6 0.001503832 -0.000518052 0.000008399 9 1 -0.000288034 -0.000020110 0.000201806 10 1 0.000041101 -0.000252865 -0.000212236 ------------------------------------------------------------------- Cartesian Forces: Max 0.006000638 RMS 0.001764548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009915604 RMS 0.001975885 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 1 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00805 0.01342 0.02173 0.02669 0.03842 Eigenvalues --- 0.04069 0.07464 0.07746 0.07863 0.08079 Eigenvalues --- 0.08371 0.09425 0.09490 0.22112 0.25591 Eigenvalues --- 0.26402 0.27226 0.27276 0.27279 0.28291 Eigenvalues --- 0.30222 0.49366 0.65511 0.69167 RFO step: Lambda=-3.54498788D-04 EMin= 8.05204181D-03 Quartic linear search produced a step of 0.00002. Iteration 1 RMS(Cart)= 0.01332078 RMS(Int)= 0.00010162 Iteration 2 RMS(Cart)= 0.00009493 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02852 -0.00027 0.00000 -0.00075 -0.00075 2.02777 R2 2.02862 -0.00027 0.00000 -0.00082 -0.00082 2.02780 R3 2.64687 0.00007 0.00000 0.00154 0.00154 2.64842 R4 2.07160 0.00120 0.00000 0.00464 0.00464 2.07624 R5 2.58133 0.00992 0.00000 0.01234 0.01234 2.59367 R6 2.07176 0.00118 0.00000 0.00449 0.00449 2.07625 R7 2.64677 0.00011 0.00000 0.00163 0.00163 2.64839 R8 2.02855 -0.00026 0.00000 -0.00070 -0.00070 2.02785 R9 2.02861 -0.00028 0.00000 -0.00081 -0.00081 2.02780 A1 2.03226 0.00006 0.00000 -0.00119 -0.00119 2.03107 A2 2.12489 -0.00004 0.00000 0.00035 0.00035 2.12524 A3 2.12452 -0.00003 0.00000 0.00073 0.00073 2.12525 A4 2.07522 -0.00296 0.00000 -0.02302 -0.02302 2.05220 A5 2.20393 0.00096 0.00000 0.00328 0.00328 2.20722 A6 2.00403 0.00199 0.00000 0.01974 0.01974 2.02376 A7 2.00387 0.00200 0.00000 0.01995 0.01995 2.02382 A8 2.20439 0.00093 0.00000 0.00264 0.00264 2.20703 A9 2.07493 -0.00293 0.00000 -0.02259 -0.02259 2.05233 A10 2.12484 -0.00005 0.00000 0.00027 0.00027 2.12511 A11 2.12461 -0.00001 0.00000 0.00075 0.00075 2.12536 A12 2.03223 0.00006 0.00000 -0.00114 -0.00114 2.03109 D1 1.60102 -0.00016 0.00000 0.00027 0.00027 1.60130 D2 -1.54041 -0.00015 0.00000 0.00073 0.00073 -1.53968 D3 -1.60175 -0.00020 0.00000 -0.00206 -0.00205 -1.60381 D4 1.54000 -0.00019 0.00000 -0.00160 -0.00160 1.53839 D5 3.14150 -0.00001 0.00000 -0.00047 -0.00047 3.14103 D6 0.00007 0.00000 0.00000 -0.00008 -0.00008 -0.00001 D7 0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00004 D8 -3.14137 0.00001 0.00000 0.00037 0.00037 -3.14100 D9 -1.53987 0.00019 0.00000 0.00153 0.00154 -1.53834 D10 1.54057 0.00014 0.00000 -0.00082 -0.00081 1.53975 D11 1.60188 0.00020 0.00000 0.00193 0.00193 1.60381 D12 -1.60086 0.00016 0.00000 -0.00042 -0.00042 -1.60128 Item Value Threshold Converged? Maximum Force 0.009916 0.000450 NO RMS Force 0.001976 0.000300 NO Maximum Displacement 0.045353 0.001800 NO RMS Displacement 0.013326 0.001200 NO Predicted change in Energy=-1.776175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.878504 2.789843 -0.001160 2 1 0 -4.191326 3.261487 0.910504 3 1 0 -4.189089 3.262308 -0.913179 4 6 0 -3.047380 1.661401 -0.000633 5 1 0 -3.529789 0.674275 -0.000442 6 6 0 -1.674870 1.659205 0.000347 7 1 0 -1.195564 0.670565 0.001186 8 6 0 -0.840356 2.785128 0.001000 9 1 0 -0.527158 3.256584 -0.910679 10 1 0 -0.527296 3.255889 0.913056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073050 0.000000 3 H 1.073063 1.823684 0.000000 4 C 1.401481 2.167732 2.167751 0.000000 5 H 2.144115 2.821545 2.822353 1.098697 0.000000 6 C 2.476761 3.119013 3.118615 1.372512 2.100194 7 H 3.418993 4.063783 4.063790 2.100234 2.334229 8 C 3.038152 3.504728 3.503917 2.476634 3.418881 9 H 3.503797 4.091804 3.661936 3.118383 4.063575 10 H 3.504795 3.664036 4.091932 3.118982 4.063764 6 7 8 9 10 6 C 0.000000 7 H 1.098702 0.000000 8 C 1.401469 2.144190 0.000000 9 H 2.167678 2.822368 1.073090 0.000000 10 H 2.167802 2.821701 1.073066 1.823735 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 1.519112 -0.528960 0.000084 2 1 0 1.832032 -0.999950 0.912052 3 1 0 1.831088 -1.001094 -0.911631 4 6 0 0.686207 0.598169 -0.000178 5 1 0 1.167058 1.586054 0.000182 6 6 0 -0.686305 0.598198 -0.000170 7 1 0 -1.167171 1.586081 0.000155 8 6 0 -1.519040 -0.529040 0.000091 9 1 0 -1.830848 -1.001150 -0.911727 10 1 0 -1.832004 -1.000136 0.912008 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2119032 5.8557338 4.7077239 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4003321087 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\fht14\Labs\Year3\Transition States\Method1\At2\butadiene_optMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000063 0.000003 -0.000041 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.198848318261 A.U. after 21 cycles NFock= 20 Conv=0.14D-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 0.000320768 -0.000262125 -0.000060155 2 1 -0.000484789 -0.000517874 0.000023840 3 1 0.000604814 0.000268282 -0.000012065 4 6 0.000837506 0.000261375 -0.000625375 5 1 0.000366856 0.000238341 0.000676177 6 6 -0.000851041 0.000267225 -0.000621030 7 1 -0.000370090 0.000248445 0.000677048 8 6 -0.000297929 -0.000249439 -0.000073023 9 1 -0.000602185 0.000272154 -0.000001148 10 1 0.000476089 -0.000526385 0.000015731 ------------------------------------------------------------------- Cartesian Forces: Max 0.000851041 RMS 0.000442033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001645173 RMS 0.000457897 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 6 DE= -1.55D-04 DEPred=-1.78D-04 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 6.3658D-01 1.3635D-01 Trust test= 8.72D-01 RLast= 4.54D-02 DXMaxT set to 3.79D-01 ITU= 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00805 0.01342 0.02173 0.02668 0.03813 Eigenvalues --- 0.04068 0.07464 0.07581 0.07863 0.08079 Eigenvalues --- 0.08488 0.09427 0.09490 0.21706 0.25867 Eigenvalues --- 0.26402 0.27226 0.27276 0.27280 0.28294 Eigenvalues --- 0.30511 0.49685 0.69166 0.71160 RFO step: Lambda=-1.23094539D-05 EMin= 8.05245680D-03 Quartic linear search produced a step of -0.10873. Iteration 1 RMS(Cart)= 0.00170203 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02777 -0.00007 0.00008 -0.00030 -0.00022 2.02755 R2 2.02780 -0.00005 0.00009 -0.00022 -0.00013 2.02766 R3 2.64842 -0.00067 -0.00017 -0.00058 -0.00075 2.64767 R4 2.07624 -0.00038 -0.00050 -0.00030 -0.00080 2.07544 R5 2.59367 -0.00165 -0.00134 -0.00079 -0.00213 2.59154 R6 2.07625 -0.00038 -0.00049 -0.00033 -0.00082 2.07543 R7 2.64839 -0.00066 -0.00018 -0.00055 -0.00073 2.64766 R8 2.02785 -0.00006 0.00008 -0.00026 -0.00018 2.02766 R9 2.02780 -0.00008 0.00009 -0.00035 -0.00026 2.02754 A1 2.03107 0.00017 0.00013 0.00173 0.00186 2.03292 A2 2.12524 -0.00006 -0.00004 -0.00071 -0.00075 2.12449 A3 2.12525 -0.00011 -0.00008 -0.00097 -0.00105 2.12420 A4 2.05220 0.00019 0.00250 -0.00196 0.00054 2.05275 A5 2.20722 0.00009 -0.00036 0.00102 0.00066 2.20788 A6 2.02376 -0.00028 -0.00215 0.00094 -0.00120 2.02256 A7 2.02382 -0.00029 -0.00217 0.00091 -0.00126 2.02256 A8 2.20703 0.00011 -0.00029 0.00112 0.00083 2.20786 A9 2.05233 0.00018 0.00246 -0.00202 0.00043 2.05277 A10 2.12511 -0.00010 -0.00003 -0.00093 -0.00096 2.12415 A11 2.12536 -0.00007 -0.00008 -0.00075 -0.00083 2.12453 A12 2.03109 0.00017 0.00012 0.00171 0.00184 2.03293 D1 1.60130 -0.00062 -0.00003 -0.00350 -0.00353 1.59777 D2 -1.53968 -0.00057 -0.00008 -0.00181 -0.00189 -1.54157 D3 -1.60381 -0.00058 0.00022 -0.00253 -0.00231 -1.60611 D4 1.53839 -0.00054 0.00017 -0.00084 -0.00066 1.53773 D5 3.14103 -0.00004 0.00005 -0.00161 -0.00156 3.13947 D6 -0.00001 0.00000 0.00001 -0.00012 -0.00011 -0.00012 D7 0.00004 0.00000 0.00000 0.00006 0.00006 0.00010 D8 -3.14100 0.00004 -0.00004 0.00155 0.00151 -3.13949 D9 -1.53834 0.00054 -0.00017 0.00091 0.00074 -1.53760 D10 1.53975 0.00057 0.00009 0.00172 0.00181 1.54156 D11 1.60381 0.00058 -0.00021 0.00242 0.00221 1.60602 D12 -1.60128 0.00062 0.00005 0.00323 0.00327 -1.59800 Item Value Threshold Converged? Maximum Force 0.001645 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.003756 0.001800 NO RMS Displacement 0.001702 0.001200 NO Predicted change in Energy=-8.470281D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.878523 2.790007 -0.001322 2 1 0 -4.192636 3.259572 0.910832 3 1 0 -4.188324 3.262065 -0.913735 4 6 0 -3.046842 1.662468 -0.001078 5 1 0 -3.527836 0.675124 0.000436 6 6 0 -1.675460 1.660332 -0.000064 7 1 0 -1.197551 0.671498 0.002057 8 6 0 -0.840292 2.785289 0.000789 9 1 0 -0.527806 3.256313 -0.911244 10 1 0 -0.526063 3.254019 0.913328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072932 0.000000 3 H 1.072992 1.824574 0.000000 4 C 1.401085 2.166833 2.166711 0.000000 5 H 2.143762 2.819601 2.822094 1.098274 0.000000 6 C 2.475814 3.118248 3.116862 1.371384 2.098078 7 H 3.416973 4.061346 4.061334 2.098072 2.330288 8 C 3.038235 3.505900 3.503282 2.475802 3.416971 9 H 3.503242 4.092792 3.660523 3.116775 4.061265 10 H 3.505835 3.666578 4.092722 3.118252 4.061368 6 7 8 9 10 6 C 0.000000 7 H 1.098269 0.000000 8 C 1.401083 2.143770 0.000000 9 H 2.166683 2.822047 1.072994 0.000000 10 H 2.166849 2.819703 1.072928 1.824574 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 1.519117 -0.528741 0.000281 2 1 0 1.833324 -0.997355 0.912891 3 1 0 1.830285 -1.000778 -0.911677 4 6 0 0.685684 0.597504 -0.000624 5 1 0 1.165141 1.585595 0.000724 6 6 0 -0.685700 0.597508 -0.000564 7 1 0 -1.165147 1.585599 0.000724 8 6 0 -1.519119 -0.528745 0.000279 9 1 0 -1.830238 -1.000716 -0.911733 10 1 0 -1.833253 -0.997502 0.912837 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2366737 5.8569184 4.7104219 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4144457049 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\fht14\Labs\Year3\Transition States\Method1\At2\butadiene_optMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000204 -0.000004 0.000013 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.198824807027 A.U. after 19 cycles NFock= 18 Conv=0.83D-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 0.000131661 -0.000152679 -0.000213041 2 1 -0.001628870 -0.001177291 0.000021587 3 1 0.001617104 0.001190192 0.000019958 4 6 -0.000310828 0.000132513 -0.001839524 5 1 0.000083129 0.000007430 0.002014584 6 6 0.000311711 0.000129588 -0.001852529 7 1 -0.000084172 0.000006415 0.002019285 8 6 -0.000137022 -0.000147425 -0.000213320 9 1 -0.001610019 0.001195584 0.000017919 10 1 0.001627307 -0.001184327 0.000025082 ------------------------------------------------------------------- Cartesian Forces: Max 0.002019285 RMS 0.001024874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001798643 RMS 0.000856158 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 4 3 5 6 7 DE= -2.35D-05 DEPred=-8.47D-06 R= 2.78D+00 TightC=F SS= 1.41D+00 RLast= 8.23D-03 DXNew= 6.3658D-01 2.4695D-02 Trust test= 2.78D+00 RLast= 8.23D-03 DXMaxT set to 3.79D-01 ITU= 1 1 0 -1 1 1 0 Eigenvalues --- -0.94665 0.00805 0.01342 0.02173 0.02300 Eigenvalues --- 0.02991 0.04068 0.04287 0.07464 0.07731 Eigenvalues --- 0.07865 0.08079 0.09432 0.09489 0.18300 Eigenvalues --- 0.22612 0.26403 0.27227 0.27272 0.27277 Eigenvalues --- 0.28352 0.36989 0.51616 0.69167 Use linear search instead of GDIIS. RFO step: Lambda=-9.46671724D-01 EMin=-9.46650554D-01 I= 1 Eig= -9.47D-01 Dot1= -2.69D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.69D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.84D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13241023 RMS(Int)= 0.00908324 Iteration 2 RMS(Cart)= 0.00946186 RMS(Int)= 0.00011427 Iteration 3 RMS(Cart)= 0.00004814 RMS(Int)= 0.00010123 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02755 -0.00002 0.00000 0.00356 0.00356 2.03111 R2 2.02766 0.00004 0.00000 0.01014 0.01014 2.03780 R3 2.64767 -0.00018 0.00000 0.04253 0.04253 2.69019 R4 2.07544 -0.00004 0.00000 0.04605 0.04605 2.12149 R5 2.59154 0.00011 0.00000 0.20936 0.20936 2.80090 R6 2.07543 -0.00004 0.00000 0.04728 0.04728 2.12271 R7 2.64766 -0.00018 0.00000 0.04151 0.04151 2.68918 R8 2.02766 0.00004 0.00000 0.01139 0.01139 2.03906 R9 2.02754 -0.00002 0.00000 0.00519 0.00519 2.03273 A1 2.03292 -0.00001 0.00000 -0.02778 -0.02779 2.00514 A2 2.12449 0.00007 0.00000 0.02016 0.02015 2.14465 A3 2.12420 -0.00006 0.00000 0.00725 0.00725 2.13145 A4 2.05275 0.00006 0.00000 -0.03361 -0.03365 2.01910 A5 2.20788 0.00003 0.00000 -0.00120 -0.00124 2.20664 A6 2.02256 -0.00009 0.00000 0.03478 0.03474 2.05730 A7 2.02256 -0.00009 0.00000 0.03615 0.03611 2.05867 A8 2.20786 0.00003 0.00000 -0.00424 -0.00428 2.20358 A9 2.05277 0.00006 0.00000 -0.03194 -0.03197 2.02079 A10 2.12415 -0.00006 0.00000 0.00517 0.00517 2.12932 A11 2.12453 0.00006 0.00000 0.02194 0.02194 2.14647 A12 2.03293 -0.00001 0.00000 -0.02746 -0.02746 2.00547 D1 1.59777 -0.00179 0.00000 -0.19758 -0.19744 1.40033 D2 -1.54157 -0.00167 0.00000 -0.18101 -0.18115 -1.72272 D3 -1.60611 -0.00179 0.00000 -0.20588 -0.20574 -1.81185 D4 1.53773 -0.00167 0.00000 -0.18931 -0.18945 1.34828 D5 3.13947 -0.00012 0.00000 -0.01645 -0.01674 3.12274 D6 -0.00012 0.00000 0.00000 0.00028 0.00028 0.00016 D7 0.00010 0.00000 0.00000 -0.00005 -0.00006 0.00005 D8 -3.13949 0.00012 0.00000 0.01668 0.01696 -3.12253 D9 -1.53760 0.00167 0.00000 0.18899 0.18914 -1.34846 D10 1.54156 0.00167 0.00000 0.18126 0.18141 1.72297 D11 1.60602 0.00179 0.00000 0.20591 0.20577 1.81179 D12 -1.59800 0.00180 0.00000 0.19818 0.19804 -1.39996 Item Value Threshold Converged? Maximum Force 0.001799 0.000450 NO RMS Force 0.000856 0.000300 NO Maximum Displacement 0.392717 0.001800 NO RMS Displacement 0.133892 0.001200 NO Predicted change in Energy=-1.730827D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.944228 2.793174 -0.015215 2 1 0 -4.400453 3.201604 0.868118 3 1 0 -4.120400 3.355465 -0.918349 4 6 0 -3.101642 1.645995 0.010038 5 1 0 -3.628982 0.655700 0.049525 6 6 0 -1.619476 1.642374 0.011384 7 1 0 -1.095401 0.649655 0.051772 8 6 0 -0.775071 2.787582 -0.012196 9 1 0 -0.597422 3.348516 -0.916676 10 1 0 -0.318258 3.196621 0.871596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074818 0.000000 3 H 1.078359 1.814819 0.000000 4 C 1.423589 2.200711 2.195918 0.000000 5 H 2.161566 2.783324 2.909811 1.122645 0.000000 6 C 2.594131 3.301367 3.170757 1.482171 2.238994 7 H 3.565806 4.254672 4.172908 2.240411 2.533589 8 C 3.169163 3.753633 3.512098 2.591650 3.562799 9 H 3.510291 4.203584 3.522985 3.166780 4.168352 10 H 3.754578 4.082199 4.205403 3.300599 4.253584 6 7 8 9 10 6 C 0.000000 7 H 1.123289 0.000000 8 C 1.423052 2.162737 0.000000 9 H 2.194723 2.910279 1.079023 0.000000 10 H 2.202003 2.786234 1.075676 1.816293 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 1.585324 -0.535535 0.013869 2 1 0 2.041634 -0.898569 0.916766 3 1 0 1.763594 -1.141568 -0.860088 4 6 0 0.740160 0.609564 -0.018558 5 1 0 1.265253 1.601795 -0.027853 6 6 0 -0.742011 0.609878 -0.018613 7 1 0 -1.268336 1.602184 -0.027993 8 6 0 -1.583838 -0.537005 0.014000 9 1 0 -1.759390 -1.142554 -0.861661 10 1 0 -2.040564 -0.902700 0.916634 --------------------------------------------------------------------- Rotational constants (GHZ): 17.7642866 5.3463006 4.3351077 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 69.1542750512 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\fht14\Labs\Year3\Transition States\Method1\At2\butadiene_optMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 0.021050 0.000047 -0.000306 Ang= 2.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Rare condition: small coef for last iteration: 0.000D+00 SCF Done: E(RPM6) = 0.186368871206 A.U. after 23 cycles NFock= 22 Conv=0.66D-09 -V/T= 1.0145 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 0.034202089 -0.037847461 -0.003506827 2 1 -0.015473893 -0.015049628 -0.003954159 3 1 0.018267823 0.009958916 0.005607608 4 6 0.010844295 0.028874532 -0.018447504 5 1 0.014136335 0.013734737 0.020344385 6 6 -0.010933031 0.028803634 -0.018321055 7 1 -0.014324036 0.014105897 0.020259997 8 6 -0.033679780 -0.037282374 -0.003551574 9 1 -0.018247527 0.009961568 0.005872811 10 1 0.015207725 -0.015259821 -0.004303682 ------------------------------------------------------------------- Cartesian Forces: Max 0.037847461 RMS 0.019356456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061977282 RMS 0.020455482 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 ITU= 0 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -2.17341 0.00056 0.00805 0.01343 0.02173 Eigenvalues --- 0.02743 0.03798 0.04068 0.07426 0.07464 Eigenvalues --- 0.07864 0.08079 0.09376 0.09489 0.09860 Eigenvalues --- 0.21237 0.26402 0.27227 0.27272 0.27277 Eigenvalues --- 0.28167 0.31830 0.43983 0.69166 RFO step: Lambda=-2.17971353D+00 EMin=-2.17341432D+00 I= 1 Eig= -2.17D+00 Dot1= -7.03D-02 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 7.03D-02. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.21D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.379) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.14099182 RMS(Int)= 0.02942918 Iteration 2 RMS(Cart)= 0.05408154 RMS(Int)= 0.00007042 Iteration 3 RMS(Cart)= 0.00001757 RMS(Int)= 0.00006948 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03111 -0.00240 0.00000 -0.01189 -0.01189 2.01922 R2 2.03780 -0.00249 0.00000 -0.01270 -0.01270 2.02510 R3 2.69019 -0.05647 0.00000 -0.27423 -0.27423 2.41596 R4 2.12149 -0.01804 0.00000 -0.10416 -0.10416 2.01733 R5 2.80090 -0.06198 0.00000 -0.33239 -0.33239 2.46851 R6 2.12271 -0.01842 0.00000 -0.10656 -0.10656 2.01615 R7 2.68918 -0.05602 0.00000 -0.27186 -0.27186 2.41732 R8 2.03906 -0.00275 0.00000 -0.01443 -0.01443 2.02463 R9 2.03273 -0.00288 0.00000 -0.01493 -0.01493 2.01780 A1 2.00514 0.00254 0.00000 0.02017 0.02017 2.02530 A2 2.14465 -0.00132 0.00000 -0.01021 -0.01021 2.13444 A3 2.13145 -0.00123 0.00000 -0.00982 -0.00982 2.12163 A4 2.01910 0.00786 0.00000 0.05026 0.05025 2.06935 A5 2.20664 -0.00282 0.00000 -0.00803 -0.00804 2.19860 A6 2.05730 -0.00507 0.00000 -0.04236 -0.04237 2.01493 A7 2.05867 -0.00525 0.00000 -0.04373 -0.04374 2.01493 A8 2.20358 -0.00250 0.00000 -0.00536 -0.00537 2.19821 A9 2.02079 0.00773 0.00000 0.04897 0.04895 2.06975 A10 2.12932 -0.00103 0.00000 -0.00800 -0.00800 2.12132 A11 2.14647 -0.00145 0.00000 -0.01158 -0.01158 2.13488 A12 2.00547 0.00247 0.00000 0.01968 0.01968 2.02515 D1 1.40033 -0.01925 0.00000 -0.09776 -0.09786 1.30247 D2 -1.72272 -0.01768 0.00000 -0.08891 -0.08881 -1.81154 D3 -1.81185 -0.01926 0.00000 -0.09441 -0.09451 -1.90637 D4 1.34828 -0.01769 0.00000 -0.08557 -0.08547 1.26282 D5 3.12274 -0.00144 0.00000 -0.00792 -0.00772 3.11502 D6 0.00016 -0.00002 0.00000 -0.00016 -0.00016 0.00001 D7 0.00005 0.00003 0.00000 0.00022 0.00021 0.00026 D8 -3.12253 0.00146 0.00000 0.00798 0.00778 -3.11475 D9 -1.34846 0.01777 0.00000 0.08621 0.08611 -1.26235 D10 1.72297 0.01767 0.00000 0.08875 0.08865 1.81162 D11 1.81179 0.01930 0.00000 0.09469 0.09479 1.90658 D12 -1.39996 0.01919 0.00000 0.09723 0.09733 -1.30264 Item Value Threshold Converged? Maximum Force 0.061977 0.000450 NO RMS Force 0.020455 0.000300 NO Maximum Displacement 0.478725 0.001800 NO RMS Displacement 0.191550 0.001200 NO Predicted change in Energy=-4.615194D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.763351 2.745494 -0.021240 2 1 0 -4.273015 3.110519 0.844062 3 1 0 -3.867069 3.333301 -0.911257 4 6 0 -3.014219 1.710071 0.013320 5 1 0 -3.474615 0.748621 0.070440 6 6 0 -1.707945 1.707823 0.014351 7 1 0 -1.251228 0.745342 0.071910 8 6 0 -0.955181 2.741536 -0.019044 9 1 0 -0.848836 3.328932 -0.908720 10 1 0 -0.445873 3.105048 0.846176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068526 0.000000 3 H 1.071636 1.815370 0.000000 4 C 1.278473 2.058143 2.053550 0.000000 5 H 2.019722 2.610459 2.792547 1.067527 0.000000 6 C 2.302764 3.039006 2.856702 1.306277 2.011054 7 H 3.212483 3.914265 3.808775 2.010540 2.223390 8 C 2.808174 3.448060 3.102471 2.303173 3.213607 9 H 3.102002 3.852914 3.018237 2.856528 3.809393 10 H 3.447804 3.827146 3.852954 3.039081 3.915073 6 7 8 9 10 6 C 0.000000 7 H 1.066898 0.000000 8 C 1.279192 2.020075 0.000000 9 H 2.053807 2.792577 1.071386 0.000000 10 H 2.058397 2.610803 1.067774 1.814432 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 1.403853 -0.483472 0.020588 2 1 0 1.913362 -0.777505 0.912604 3 1 0 1.509020 -1.140343 -0.819570 4 6 0 0.653310 0.550358 -0.028141 5 1 0 1.112376 1.513940 -0.047706 6 6 0 -0.652966 0.550861 -0.028121 7 1 0 -1.111014 1.514226 -0.047912 8 6 0 -1.404321 -0.483265 0.020681 9 1 0 -1.509218 -1.139993 -0.819303 10 1 0 -1.913785 -0.777218 0.911848 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7162351 6.7316450 5.4137235 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 72.8358888969 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\fht14\Labs\Year3\Transition States\Method1\At2\butadiene_optMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 0.013431 -0.000030 0.000405 Ang= 1.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.207058467316 A.U. after 17 cycles NFock= 16 Conv=0.17D-08 -V/T= 1.0156 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 -0.086889001 0.104534049 -0.005567501 2 1 -0.025550737 -0.005320357 -0.000702611 3 1 0.013243958 0.021987144 0.001146307 4 6 -0.075414814 -0.096423957 -0.020927577 5 1 -0.012664010 -0.024402816 0.025914344 6 6 0.075755991 -0.095578203 -0.020873570 7 1 0.012715716 -0.024672871 0.025939823 8 6 0.086306545 0.103137244 -0.005571437 9 1 -0.013182271 0.022057703 0.001017371 10 1 0.025678622 -0.005317936 -0.000375149 ------------------------------------------------------------------- Cartesian Forces: Max 0.104534049 RMS 0.049301696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.187275020 RMS 0.052170648 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 0 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56705. Iteration 1 RMS(Cart)= 0.10829775 RMS(Int)= 0.00073768 Iteration 2 RMS(Cart)= 0.00084717 RMS(Int)= 0.00001713 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00001712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01922 0.00980 0.00674 0.00000 0.00674 2.02596 R2 2.02510 0.00983 0.00720 0.00000 0.00720 2.03230 R3 2.41596 0.15642 0.15550 0.00000 0.15550 2.57147 R4 2.01733 0.02883 0.05906 0.00000 0.05906 2.07640 R5 2.46851 0.18728 0.18848 0.00000 0.18848 2.65699 R6 2.01615 0.02910 0.06043 0.00000 0.06043 2.07657 R7 2.41732 0.15514 0.15416 0.00000 0.15416 2.57148 R8 2.02463 0.00994 0.00818 0.00000 0.00818 2.03281 R9 2.01780 0.01013 0.00847 0.00000 0.00847 2.02627 A1 2.02530 -0.00819 -0.01144 0.00000 -0.01144 2.01387 A2 2.13444 0.00483 0.00579 0.00000 0.00579 2.14023 A3 2.12163 0.00340 0.00557 0.00000 0.00557 2.12720 A4 2.06935 -0.00879 -0.02849 0.00000 -0.02849 2.04086 A5 2.19860 0.01589 0.00456 0.00000 0.00456 2.20316 A6 2.01493 -0.00714 0.02403 0.00000 0.02403 2.03896 A7 2.01493 -0.00705 0.02480 0.00000 0.02480 2.03973 A8 2.19821 0.01585 0.00304 0.00000 0.00305 2.20126 A9 2.06975 -0.00883 -0.02776 0.00000 -0.02776 2.04199 A10 2.12132 0.00338 0.00454 0.00000 0.00454 2.12586 A11 2.13488 0.00479 0.00657 0.00000 0.00657 2.14145 A12 2.02515 -0.00813 -0.01116 0.00000 -0.01116 2.01399 D1 1.30247 -0.02097 0.05549 0.00000 0.05552 1.35799 D2 -1.81154 -0.01929 0.05036 0.00000 0.05034 -1.76120 D3 -1.90637 -0.02050 0.05359 0.00000 0.05362 -1.85275 D4 1.26282 -0.01882 0.04846 0.00000 0.04844 1.31125 D5 3.11502 -0.00167 0.00438 0.00000 0.00433 3.11935 D6 0.00001 0.00000 0.00009 0.00000 0.00009 0.00009 D7 0.00026 0.00000 -0.00012 0.00000 -0.00012 0.00014 D8 -3.11475 0.00167 -0.00441 0.00000 -0.00436 -3.11911 D9 -1.26235 0.01881 -0.04883 0.00000 -0.04881 -1.31115 D10 1.81162 0.01927 -0.05027 0.00000 -0.05025 1.76138 D11 1.90658 0.02048 -0.05375 0.00000 -0.05377 1.85280 D12 -1.30264 0.02095 -0.05519 0.00000 -0.05521 -1.35785 Item Value Threshold Converged? Maximum Force 0.187275 0.000450 NO RMS Force 0.052171 0.000300 NO Maximum Displacement 0.270825 0.001800 NO RMS Displacement 0.108482 0.001200 NO Predicted change in Energy=-2.500050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865722 2.772688 -0.017907 2 1 0 -4.345134 3.162001 0.858440 3 1 0 -4.010384 3.346407 -0.915966 4 6 0 -3.063800 1.673720 0.011468 5 1 0 -3.561752 0.695382 0.058595 6 6 0 -1.657786 1.670724 0.012682 7 1 0 -1.163293 0.690564 0.060514 8 6 0 -0.853223 2.767806 -0.015242 9 1 0 -0.706618 3.340571 -0.913914 10 1 0 -0.373621 3.156822 0.861331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072094 0.000000 3 H 1.075448 1.815097 0.000000 4 C 1.360762 2.138729 2.134019 0.000000 5 H 2.100821 2.708809 2.859890 1.098782 0.000000 6 C 2.467842 3.187641 3.033977 1.406018 2.139740 7 H 3.412406 4.107165 4.014093 2.140311 2.398465 8 C 3.012504 3.621071 3.333729 2.466656 3.411235 9 H 3.332456 4.051164 3.303772 3.031672 4.011807 10 H 3.621518 3.971518 4.052255 3.187307 4.106976 6 7 8 9 10 6 C 0.000000 7 H 1.098875 0.000000 8 C 1.360768 2.101623 0.000000 9 H 2.133469 2.860175 1.075716 0.000000 10 H 2.139573 2.710594 1.072255 1.815529 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 1.506564 -0.513112 0.016732 2 1 0 1.985945 -0.846437 0.915884 3 1 0 1.653074 -1.141114 -0.843929 4 6 0 0.702566 0.584024 -0.022669 5 1 0 1.198648 1.564355 -0.035902 6 6 0 -0.703452 0.584392 -0.022693 7 1 0 -1.199817 1.564683 -0.036078 8 6 0 -1.505940 -0.513852 0.016839 9 1 0 -1.650698 -1.141499 -0.844712 10 1 0 -1.985573 -0.848706 0.915481 --------------------------------------------------------------------- Rotational constants (GHZ): 18.9551087 5.8898618 4.7598156 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6674711654 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\fht14\Labs\Year3\Transition States\Method1\At2\butadiene_optMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005479 -0.000010 0.000164 Ang= 0.63 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007953 0.000020 -0.000241 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.170236221591 A.U. after 14 cycles NFock= 13 Conv=0.66D-08 -V/T= 1.0131 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 -0.005805398 0.008951077 -0.003663949 2 1 -0.019582970 -0.011204017 -0.002757653 3 1 0.016231562 0.014751756 0.003967489 4 6 -0.012639138 -0.011413910 -0.020109390 5 1 0.003442283 -0.001147360 0.022546219 6 6 0.012639854 -0.011356258 -0.020019240 7 1 -0.003538076 -0.001026062 0.022502199 8 6 0.005974769 0.008972339 -0.003702666 9 1 -0.016189677 0.014784903 0.004052054 10 1 0.019466790 -0.011312469 -0.002815063 ------------------------------------------------------------------- Cartesian Forces: Max 0.022546219 RMS 0.012527180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020129945 RMS 0.010875725 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 0 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.00805 0.01343 0.02173 0.02743 Eigenvalues --- 0.03796 0.04068 0.07422 0.07464 0.07863 Eigenvalues --- 0.08079 0.09330 0.09488 0.09617 0.21110 Eigenvalues --- 0.26402 0.27226 0.27271 0.27277 0.28140 Eigenvalues --- 0.30205 0.41542 0.62759 0.69167 RFO step: Lambda=-5.23264674D-02 EMin= 4.68097161D-04 Quartic linear search produced a step of -0.00189. Iteration 1 RMS(Cart)= 0.11869927 RMS(Int)= 0.06857544 Iteration 2 RMS(Cart)= 0.07626005 RMS(Int)= 0.00431936 Iteration 3 RMS(Cart)= 0.00454753 RMS(Int)= 0.00008360 Iteration 4 RMS(Cart)= 0.00001289 RMS(Int)= 0.00008268 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02596 0.00243 0.00001 0.00440 0.00441 2.03037 R2 2.03230 0.00237 0.00001 0.01145 0.01147 2.04377 R3 2.57147 0.01554 0.00022 -0.07144 -0.07122 2.50025 R4 2.07640 0.00043 0.00009 0.01603 0.01612 2.09252 R5 2.65699 0.01835 0.00027 0.15128 0.15155 2.80854 R6 2.07657 0.00030 0.00009 0.01650 0.01658 2.09316 R7 2.57148 0.01555 0.00022 -0.07168 -0.07145 2.50003 R8 2.03281 0.00228 0.00001 0.01224 0.01225 2.04506 R9 2.02627 0.00230 0.00001 0.00507 0.00508 2.03135 A1 2.01387 -0.00180 -0.00002 -0.04238 -0.04242 1.97145 A2 2.14023 0.00119 0.00001 0.02774 0.02773 2.16796 A3 2.12720 0.00062 0.00001 0.01394 0.01393 2.14113 A4 2.04086 0.00195 -0.00004 -0.01412 -0.01424 2.02661 A5 2.20316 0.00368 0.00001 -0.00388 -0.00396 2.19920 A6 2.03896 -0.00566 0.00003 0.01752 0.01746 2.05642 A7 2.03973 -0.00574 0.00004 0.01848 0.01842 2.05815 A8 2.20126 0.00387 0.00000 -0.00660 -0.00668 2.19458 A9 2.04199 0.00185 -0.00004 -0.01235 -0.01248 2.02951 A10 2.12586 0.00073 0.00001 0.01175 0.01174 2.13760 A11 2.14145 0.00109 0.00001 0.02972 0.02972 2.17117 A12 2.01399 -0.00181 -0.00002 -0.04216 -0.04219 1.97179 D1 1.35799 -0.02013 0.00008 -0.34187 -0.34169 1.01630 D2 -1.76120 -0.01845 0.00007 -0.31611 -0.31614 -2.07734 D3 -1.85275 -0.01989 0.00008 -0.35645 -0.35627 -2.20901 D4 1.31125 -0.01821 0.00007 -0.33068 -0.33072 0.98053 D5 3.11935 -0.00158 0.00001 -0.02593 -0.02613 3.09322 D6 0.00009 -0.00001 0.00000 0.00020 0.00020 0.00030 D7 0.00014 0.00002 0.00000 0.00017 0.00017 0.00031 D8 -3.11911 0.00159 -0.00001 0.02631 0.02650 -3.09261 D9 -1.31115 0.01825 -0.00007 0.33064 0.33068 -0.98048 D10 1.76138 0.01843 -0.00007 0.31640 0.31643 2.07781 D11 1.85280 0.01991 -0.00008 0.35646 0.35628 2.20908 D12 -1.35785 0.02008 -0.00008 0.34222 0.34203 -1.01582 Item Value Threshold Converged? Maximum Force 0.020130 0.000450 NO RMS Force 0.010876 0.000300 NO Maximum Displacement 0.447571 0.001800 NO RMS Displacement 0.189525 0.001200 NO Predicted change in Energy=-5.097046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.877789 2.751390 -0.044021 2 1 0 -4.581687 3.041547 0.714090 3 1 0 -3.808083 3.467731 -0.851284 4 6 0 -3.103280 1.681278 0.030299 5 1 0 -3.623162 0.710266 0.144314 6 6 0 -1.617070 1.676853 0.032056 7 1 0 -1.101401 0.703312 0.146922 8 6 0 -0.841050 2.745854 -0.040352 9 1 0 -0.911035 3.460959 -0.849598 10 1 0 -0.136777 3.037496 0.717574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074428 0.000000 3 H 1.081516 1.797357 0.000000 4 C 1.323076 2.122166 2.113138 0.000000 5 H 2.065549 2.584238 2.937520 1.107312 0.000000 6 C 2.504250 3.334143 2.964468 1.486217 2.229640 7 H 3.455346 4.231006 3.995567 2.231040 2.521772 8 C 3.036747 3.827399 3.159431 2.501200 3.452226 9 H 3.155007 4.011821 2.897056 2.957604 3.988710 10 H 3.828454 4.444913 4.015583 3.333439 4.230781 6 7 8 9 10 6 C 0.000000 7 H 1.107651 0.000000 8 C 1.322957 2.067566 0.000000 9 H 2.111596 2.938351 1.082199 0.000000 10 H 2.124278 2.589317 1.074945 1.798562 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 1.519126 -0.496604 0.028871 2 1 0 2.222814 -0.679803 0.819855 3 1 0 1.452109 -1.315688 -0.674185 4 6 0 0.741953 0.571754 -0.042842 5 1 0 1.259358 1.550586 -0.060715 6 6 0 -0.744264 0.572589 -0.042974 7 1 0 -1.262413 1.551404 -0.061235 8 6 0 -1.517620 -0.498360 0.029153 9 1 0 -1.444946 -1.316131 -0.675915 10 1 0 -2.222094 -0.686644 0.818946 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8924673 5.7229903 4.6345307 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5125278560 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\fht14\Labs\Year3\Transition States\Method1\At2\butadiene_optMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999554 0.029868 0.000055 -0.000238 Ang= 3.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.123138086777 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0094 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 -0.011729548 0.031465132 -0.006943061 2 1 -0.017585247 -0.010898450 -0.008043556 3 1 0.013011935 0.012129135 0.009354941 4 6 0.030636808 -0.034808147 -0.013611335 5 1 0.011577975 0.001775987 0.019284620 6 6 -0.030762396 -0.034518890 -0.013547501 7 1 -0.011734524 0.002135982 0.019149616 8 6 0.012213164 0.031686397 -0.007012008 9 1 -0.012893668 0.012110366 0.009590022 10 1 0.017265501 -0.011077513 -0.008221737 ------------------------------------------------------------------- Cartesian Forces: Max 0.034808147 RMS 0.018113634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036475773 RMS 0.013873411 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 10 11 DE= -4.71D-02 DEPred=-5.10D-02 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 9.74D-01 DXNew= 6.3658D-01 2.9216D+00 Trust test= 9.24D-01 RLast= 9.74D-01 DXMaxT set to 6.37D-01 ITU= 1 0 0 0 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00778 0.00806 0.01342 0.02173 0.02648 Eigenvalues --- 0.03640 0.04066 0.04404 0.07463 0.07511 Eigenvalues --- 0.07863 0.08078 0.09428 0.09489 0.20212 Eigenvalues --- 0.26392 0.26624 0.27232 0.27277 0.27294 Eigenvalues --- 0.28429 0.36347 0.60834 0.69166 RFO step: Lambda=-3.81058036D-02 EMin= 7.77539775D-03 Quartic linear search produced a step of 0.89520. Iteration 1 RMS(Cart)= 0.16566085 RMS(Int)= 0.11098582 Iteration 2 RMS(Cart)= 0.11067000 RMS(Int)= 0.01993236 Iteration 3 RMS(Cart)= 0.02150483 RMS(Int)= 0.00090341 Iteration 4 RMS(Cart)= 0.00056090 RMS(Int)= 0.00073600 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00073600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03037 0.00290 0.00395 0.01952 0.02347 2.05384 R2 2.04377 0.00189 0.01026 0.00939 0.01966 2.06342 R3 2.50025 0.03630 -0.06375 0.17845 0.11470 2.61495 R4 2.09252 -0.00501 0.01443 -0.02955 -0.01512 2.07740 R5 2.80854 -0.02591 0.13567 0.01534 0.15101 2.95955 R6 2.09316 -0.00535 0.01485 -0.03043 -0.01558 2.07757 R7 2.50003 0.03648 -0.06397 0.17873 0.11477 2.61480 R8 2.04506 0.00167 0.01097 0.00502 0.01599 2.06105 R9 2.03135 0.00251 0.00455 0.01689 0.02144 2.05279 A1 1.97145 -0.00074 -0.03797 0.07822 0.03975 2.01120 A2 2.16796 0.00000 0.02482 -0.04371 -0.01938 2.14857 A3 2.14113 0.00083 0.01247 -0.02985 -0.01787 2.12326 A4 2.02661 0.01012 -0.01275 0.15163 0.13857 2.16518 A5 2.19920 -0.00013 -0.00355 0.03355 0.02982 2.22902 A6 2.05642 -0.01001 0.01563 -0.18554 -0.17003 1.88639 A7 2.05815 -0.01023 0.01649 -0.19218 -0.17580 1.88235 A8 2.19458 0.00039 -0.00598 0.05000 0.04385 2.23843 A9 2.02951 0.00981 -0.01117 0.14197 0.13055 2.16006 A10 2.13760 0.00115 0.01051 -0.02067 -0.01057 2.12703 A11 2.17117 -0.00028 0.02660 -0.05160 -0.02541 2.14576 A12 1.97179 -0.00080 -0.03777 0.07653 0.03835 2.01015 D1 1.01630 -0.01889 -0.30588 -0.16085 -0.46775 0.54854 D2 -2.07734 -0.01810 -0.28301 -0.14694 -0.42893 -2.50628 D3 -2.20901 -0.01757 -0.31893 -0.08377 -0.40371 -2.61272 D4 0.98053 -0.01678 -0.29606 -0.06986 -0.36489 0.61564 D5 3.09322 -0.00025 -0.02339 -0.00393 -0.02516 3.06806 D6 0.00030 -0.00002 0.00018 -0.00193 -0.00155 -0.00125 D7 0.00031 0.00005 0.00015 0.00180 0.00175 0.00207 D8 -3.09261 0.00028 0.02373 0.00380 0.02537 -3.06724 D9 -0.98048 0.01689 0.29602 0.07372 0.36889 -0.61158 D10 2.07781 0.01807 0.28327 0.14466 0.42709 2.50490 D11 2.20908 0.01761 0.31894 0.08394 0.40372 2.61280 D12 -1.01582 0.01878 0.30619 0.15488 0.46191 -0.55391 Item Value Threshold Converged? Maximum Force 0.036476 0.000450 NO RMS Force 0.013873 0.000300 NO Maximum Displacement 0.671345 0.001800 NO RMS Displacement 0.264184 0.001200 NO Predicted change in Energy=-6.081296D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.993908 2.781264 -0.074886 2 1 0 -4.936947 2.869193 0.458202 3 1 0 -3.745270 3.624054 -0.723089 4 6 0 -3.145845 1.696607 0.063421 5 1 0 -3.485562 0.672359 0.273157 6 6 0 -1.579720 1.698944 0.063719 7 1 0 -1.241225 0.673843 0.271760 8 6 0 -0.724620 2.777958 -0.074591 9 1 0 -0.964756 3.624046 -0.719580 10 1 0 0.216521 2.858419 0.461887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086847 0.000000 3 H 1.091917 1.839935 0.000000 4 C 1.383771 2.176891 2.166324 0.000000 5 H 2.197051 2.639477 3.126094 1.099310 0.000000 6 C 2.649327 3.577159 3.002452 1.566126 2.174850 7 H 3.484057 4.302636 3.995461 2.171872 2.244338 8 C 3.269290 4.246868 3.203240 2.655315 3.489596 9 H 3.209622 4.211326 2.780515 3.014176 4.006550 10 H 4.245209 5.153481 4.205491 3.579677 4.303475 6 7 8 9 10 6 C 0.000000 7 H 1.099405 0.000000 8 C 1.383690 2.194115 0.000000 9 H 2.167430 3.124562 1.090660 0.000000 10 H 2.174719 2.633162 1.086292 1.837788 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 1.633190 -0.516708 0.033606 2 1 0 2.576182 -0.495584 0.573565 3 1 0 1.384611 -1.472666 -0.431835 4 6 0 0.785110 0.573581 -0.049173 5 1 0 1.124805 1.619090 -0.049730 6 6 0 -0.781014 0.571318 -0.048544 7 1 0 -1.119532 1.617307 -0.050991 8 6 0 -1.636098 -0.513480 0.032953 9 1 0 -1.395902 -1.472012 -0.428634 10 1 0 -2.577286 -0.484399 0.574571 --------------------------------------------------------------------- Rotational constants (GHZ): 19.8333348 5.0650992 4.1077313 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 69.0486169294 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\fht14\Labs\Year3\Transition States\Method1\At2\butadiene_optMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 0.023579 -0.000100 0.001036 Ang= 2.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873998737907E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0068 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 0.041471335 -0.042005571 0.002152535 2 1 0.000757736 -0.007036324 -0.012047407 3 1 0.003169591 -0.000764668 0.013808761 4 6 0.022224841 0.038970614 -0.012438605 5 1 -0.003395313 0.011481478 0.008507448 6 6 -0.021669318 0.037346403 -0.012677630 7 1 0.003542819 0.011244600 0.008734444 8 6 -0.042313498 -0.041726429 0.002604401 9 1 -0.003429794 -0.000500731 0.013340774 10 1 -0.000358399 -0.007009373 -0.011984722 ------------------------------------------------------------------- Cartesian Forces: Max 0.042313498 RMS 0.020355280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.067281154 RMS 0.021324013 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 11 12 DE= -3.57D-02 DEPred=-6.08D-02 R= 5.88D-01 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 1.0706D+00 3.7346D+00 Trust test= 5.88D-01 RLast= 1.24D+00 DXMaxT set to 1.07D+00 ITU= 1 1 0 0 0 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00804 0.00889 0.01341 0.02166 0.02751 Eigenvalues --- 0.03788 0.04072 0.07461 0.07509 0.07857 Eigenvalues --- 0.07971 0.08076 0.09423 0.09489 0.20895 Eigenvalues --- 0.26402 0.27226 0.27265 0.27277 0.28347 Eigenvalues --- 0.29238 0.50313 0.60689 0.69166 RFO step: Lambda=-4.74326926D-02 EMin= 8.04199145D-03 Quartic linear search produced a step of 0.04568. Iteration 1 RMS(Cart)= 0.15241398 RMS(Int)= 0.01652140 Iteration 2 RMS(Cart)= 0.01933720 RMS(Int)= 0.00032826 Iteration 3 RMS(Cart)= 0.00032485 RMS(Int)= 0.00015959 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05384 -0.00714 0.00107 -0.01636 -0.01528 2.03856 R2 2.06342 -0.00807 0.00090 -0.01640 -0.01551 2.04792 R3 2.61495 -0.06725 0.00524 -0.13273 -0.12749 2.48746 R4 2.07740 -0.00803 -0.00069 -0.00341 -0.00410 2.07330 R5 2.95955 -0.06423 0.00690 -0.10945 -0.10255 2.85700 R6 2.07757 -0.00774 -0.00071 -0.00349 -0.00421 2.07337 R7 2.61480 -0.06728 0.00524 -0.13228 -0.12703 2.48776 R8 2.06105 -0.00752 0.00073 -0.01377 -0.01304 2.04801 R9 2.05279 -0.00675 0.00098 -0.01521 -0.01423 2.03857 A1 2.01120 0.00047 0.00182 -0.04062 -0.03883 1.97238 A2 2.14857 -0.00169 -0.00089 0.01670 0.01579 2.16436 A3 2.12326 0.00122 -0.00082 0.02378 0.02294 2.14619 A4 2.16518 -0.00158 0.00633 -0.07340 -0.06711 2.09807 A5 2.22902 -0.01127 0.00136 -0.02921 -0.02786 2.20116 A6 1.88639 0.01290 -0.00777 0.10344 0.09567 1.98206 A7 1.88235 0.01347 -0.00803 0.10833 0.10030 1.98264 A8 2.23843 -0.01236 0.00200 -0.03937 -0.03738 2.20105 A9 2.16006 -0.00107 0.00596 -0.06831 -0.06237 2.09769 A10 2.12703 0.00088 -0.00048 0.01914 0.01863 2.14566 A11 2.14576 -0.00144 -0.00116 0.02043 0.01925 2.16501 A12 2.01015 0.00057 0.00175 -0.03968 -0.03794 1.97220 D1 0.54854 -0.00956 -0.02136 -0.19191 -0.21352 0.33502 D2 -2.50628 -0.01103 -0.01959 -0.21050 -0.22984 -2.73612 D3 -2.61272 -0.00951 -0.01844 -0.20130 -0.21999 -2.83271 D4 0.61564 -0.01099 -0.01667 -0.21989 -0.23631 0.37933 D5 3.06806 0.00080 -0.00115 0.00903 0.00835 3.07641 D6 -0.00125 0.00004 -0.00007 0.00093 0.00093 -0.00031 D7 0.00207 -0.00008 0.00008 -0.00084 -0.00084 0.00123 D8 -3.06724 -0.00084 0.00116 -0.00894 -0.00825 -3.07549 D9 -0.61158 0.01075 0.01685 0.21741 0.23407 -0.37751 D10 2.50490 0.01106 0.01951 0.21107 0.23040 2.73529 D11 2.61280 0.00947 0.01844 0.20144 0.22006 2.83286 D12 -0.55391 0.00978 0.02110 0.19511 0.21639 -0.33752 Item Value Threshold Converged? Maximum Force 0.067281 0.000450 NO RMS Force 0.021324 0.000300 NO Maximum Displacement 0.379613 0.001800 NO RMS Displacement 0.164314 0.001200 NO Predicted change in Energy=-3.384198D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.891070 2.751913 -0.089180 2 1 0 -4.910665 2.815546 0.257372 3 1 0 -3.554493 3.655701 -0.583461 4 6 0 -3.117135 1.702150 0.088808 5 1 0 -3.557602 0.724679 0.321740 6 6 0 -1.605279 1.699531 0.089893 7 1 0 -1.167938 0.720466 0.322200 8 6 0 -0.827473 2.746760 -0.087347 9 1 0 -1.161337 3.651937 -0.581030 10 1 0 0.191659 2.808002 0.261005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078759 0.000000 3 H 1.083711 1.803348 0.000000 4 C 1.316305 2.117738 2.111774 0.000000 5 H 2.095169 2.491314 3.067619 1.097141 0.000000 6 C 2.522779 3.492723 2.842436 1.511858 2.194460 7 H 3.422201 4.289705 3.889919 2.194890 2.389668 8 C 3.063601 4.098294 2.917008 2.522853 3.421954 9 H 2.916059 3.931911 2.393160 2.841742 3.889205 10 H 4.098103 5.102330 3.932603 3.492946 4.289625 6 7 8 9 10 6 C 0.000000 7 H 1.097179 0.000000 8 C 1.316467 2.095116 0.000000 9 H 2.111661 3.067473 1.083759 0.000000 10 H 2.118247 2.491998 1.078763 1.803287 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 1.531741 -0.497597 0.020519 2 1 0 2.551214 -0.482284 0.372882 3 1 0 1.196989 -1.488048 -0.264749 4 6 0 0.755946 0.564341 -0.035039 5 1 0 1.194636 1.569861 -0.020871 6 6 0 -0.755913 0.564466 -0.034963 7 1 0 -1.195032 1.569856 -0.021993 8 6 0 -1.531861 -0.497574 0.020348 9 1 0 -1.196171 -1.488067 -0.263851 10 1 0 -2.551116 -0.483133 0.373391 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1125377 5.6551361 4.4965682 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.5131374876 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\fht14\Labs\Year3\Transition States\Method1\At2\butadiene_optMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001763 0.000029 -0.000667 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.589202232740E-01 A.U. after 14 cycles NFock= 13 Conv=0.15D-08 -V/T= 1.0045 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 -0.008208556 0.022106518 -0.005251703 2 1 -0.003826164 -0.003303495 -0.007013883 3 1 0.001135400 0.003400552 0.006454086 4 6 0.037159100 -0.023836627 0.000011460 5 1 0.003086494 0.001568931 0.005849634 6 6 -0.036980354 -0.023568984 -0.000226165 7 1 -0.003140232 0.001593508 0.005883696 8 6 0.008059346 0.022039834 -0.005063592 9 1 -0.001096987 0.003381153 0.006413827 10 1 0.003811953 -0.003381388 -0.007057360 ------------------------------------------------------------------- Cartesian Forces: Max 0.037159100 RMS 0.013396651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029346369 RMS 0.008769838 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 12 13 DE= -2.85D-02 DEPred=-3.38D-02 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 6.96D-01 DXNew= 1.8005D+00 2.0870D+00 Trust test= 8.42D-01 RLast= 6.96D-01 DXMaxT set to 1.80D+00 ITU= 1 1 1 0 0 0 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00805 0.01342 0.01356 0.02171 0.02764 Eigenvalues --- 0.03797 0.04071 0.07462 0.07484 0.07860 Eigenvalues --- 0.08076 0.08178 0.09416 0.09489 0.21029 Eigenvalues --- 0.26402 0.27226 0.27266 0.27277 0.28203 Eigenvalues --- 0.29543 0.39201 0.69166 0.74984 RFO step: Lambda=-1.30037309D-02 EMin= 8.04964417D-03 Quartic linear search produced a step of 0.18500. Iteration 1 RMS(Cart)= 0.11420239 RMS(Int)= 0.01807428 Iteration 2 RMS(Cart)= 0.02267279 RMS(Int)= 0.00051429 Iteration 3 RMS(Cart)= 0.00052408 RMS(Int)= 0.00016523 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00016522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03856 0.00117 -0.00283 0.00464 0.00181 2.04037 R2 2.04792 0.00024 -0.00287 -0.00175 -0.00461 2.04330 R3 2.48746 0.02490 -0.02359 0.05437 0.03078 2.51824 R4 2.07330 -0.00140 -0.00076 -0.00213 -0.00289 2.07041 R5 2.85700 -0.02935 -0.01897 -0.02427 -0.04324 2.81376 R6 2.07337 -0.00143 -0.00078 -0.00262 -0.00340 2.06997 R7 2.48776 0.02467 -0.02350 0.05410 0.03060 2.51836 R8 2.04801 0.00024 -0.00241 -0.00212 -0.00453 2.04348 R9 2.03857 0.00113 -0.00263 0.00423 0.00160 2.04017 A1 1.97238 -0.00076 -0.00718 0.00445 -0.00284 1.96954 A2 2.16436 -0.00099 0.00292 -0.01293 -0.01012 2.15424 A3 2.14619 0.00177 0.00424 0.00907 0.01321 2.15940 A4 2.09807 0.00417 -0.01241 -0.00879 -0.02137 2.07670 A5 2.20116 -0.00343 -0.00515 0.00672 0.00141 2.20257 A6 1.98206 -0.00068 0.01770 0.00382 0.02137 2.00343 A7 1.98264 -0.00073 0.01855 0.00306 0.02149 2.00414 A8 2.20105 -0.00343 -0.00691 0.00641 -0.00064 2.20042 A9 2.09769 0.00422 -0.01154 -0.00789 -0.01957 2.07812 A10 2.14566 0.00181 0.00345 0.00971 0.01303 2.15869 A11 2.16501 -0.00104 0.00356 -0.01347 -0.01004 2.15497 A12 1.97220 -0.00075 -0.00702 0.00447 -0.00268 1.96953 D1 0.33502 -0.00666 -0.03950 -0.17744 -0.21716 0.11786 D2 -2.73612 -0.00783 -0.04252 -0.21026 -0.25256 -2.98868 D3 -2.83271 -0.00565 -0.04070 -0.14741 -0.18833 -3.02104 D4 0.37933 -0.00683 -0.04372 -0.18023 -0.22372 0.15561 D5 3.07641 0.00128 0.00154 0.02919 0.03116 3.10756 D6 -0.00031 0.00002 0.00017 0.00119 0.00140 0.00108 D7 0.00123 -0.00002 -0.00015 -0.00129 -0.00148 -0.00025 D8 -3.07549 -0.00127 -0.00153 -0.02929 -0.03124 -3.10673 D9 -0.37751 0.00677 0.04330 0.17859 0.22171 -0.15581 D10 2.73529 0.00787 0.04262 0.21088 0.25332 2.98861 D11 2.83286 0.00563 0.04071 0.14849 0.18938 3.02225 D12 -0.33752 0.00673 0.04003 0.18078 0.22100 -0.11652 Item Value Threshold Converged? Maximum Force 0.029346 0.000450 NO RMS Force 0.008770 0.000300 NO Maximum Displacement 0.407173 0.001800 NO RMS Displacement 0.131820 0.001200 NO Predicted change in Energy=-1.017260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.889658 2.755244 -0.100701 2 1 0 -4.959740 2.742255 0.042625 3 1 0 -3.524811 3.710275 -0.452764 4 6 0 -3.105246 1.702977 0.130032 5 1 0 -3.566990 0.740215 0.375491 6 6 0 -1.616273 1.699491 0.130847 7 1 0 -1.158709 0.735155 0.376917 8 6 0 -0.828966 2.750035 -0.098260 9 1 0 -1.191856 3.706136 -0.449724 10 1 0 0.240917 2.734902 0.045538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079716 0.000000 3 H 1.081270 1.800415 0.000000 4 C 1.332594 2.127649 2.131884 0.000000 5 H 2.095523 2.461447 3.083673 1.095614 0.000000 6 C 2.517242 3.503415 2.833085 1.488977 2.187547 7 H 3.430300 4.311385 3.890777 2.187838 2.408287 8 C 3.060698 4.133184 2.883629 2.515929 3.429373 9 H 2.881692 3.920258 2.332961 2.830163 3.888307 10 H 4.133213 5.200663 3.921781 3.502686 4.311358 6 7 8 9 10 6 C 0.000000 7 H 1.095381 0.000000 8 C 1.332661 2.096250 0.000000 9 H 2.131622 3.084017 1.081362 0.000000 10 H 2.128029 2.463281 1.079609 1.800394 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 1.530627 -0.503800 0.009834 2 1 0 2.600571 -0.455014 0.146311 3 1 0 1.167894 -1.515807 -0.105975 4 6 0 0.744008 0.571556 -0.015610 5 1 0 1.203706 1.566010 -0.005172 6 6 0 -0.744969 0.572073 -0.016079 7 1 0 -1.204581 1.566311 -0.005689 8 6 0 -1.530071 -0.504456 0.010077 9 1 0 -1.165067 -1.515863 -0.104684 10 1 0 -2.600092 -0.457875 0.145880 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0538756 5.6862951 4.4828710 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.4833365770 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\fht14\Labs\Year3\Transition States\Method1\At2\butadiene_optMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001214 0.000000 -0.000131 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.489140377780E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002129395 0.004007721 -0.002162474 2 1 -0.000579733 -0.001373450 -0.002625976 3 1 0.000461834 0.000953357 0.002829917 4 6 0.013199986 -0.003510853 -0.000216235 5 1 0.003102067 -0.000255759 0.002194964 6 6 -0.013328013 -0.003027138 -0.000201692 7 1 -0.003062313 -0.000267731 0.002139426 8 6 -0.002103900 0.003937049 -0.002178641 9 1 -0.000424520 0.000938557 0.002825824 10 1 0.000605198 -0.001401752 -0.002605113 ------------------------------------------------------------------- Cartesian Forces: Max 0.013328013 RMS 0.004034617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018313925 RMS 0.003813415 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= -1.00D-02 DEPred=-1.02D-02 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 6.35D-01 DXNew= 3.0281D+00 1.9035D+00 Trust test= 9.84D-01 RLast= 6.35D-01 DXMaxT set to 1.90D+00 ITU= 1 1 1 1 0 0 0 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00805 0.01342 0.01750 0.02172 0.02764 Eigenvalues --- 0.03818 0.04072 0.07463 0.07502 0.07864 Eigenvalues --- 0.08078 0.08458 0.09364 0.09489 0.21012 Eigenvalues --- 0.26402 0.27225 0.27266 0.27277 0.27624 Eigenvalues --- 0.29673 0.32193 0.69166 0.71717 RFO step: Lambda=-1.44703251D-03 EMin= 8.05129648D-03 Quartic linear search produced a step of 0.55928. Iteration 1 RMS(Cart)= 0.09204254 RMS(Int)= 0.00574260 Iteration 2 RMS(Cart)= 0.00627098 RMS(Int)= 0.00011810 Iteration 3 RMS(Cart)= 0.00002241 RMS(Int)= 0.00011616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04037 0.00024 0.00101 0.00084 0.00185 2.04222 R2 2.04330 0.00008 -0.00258 0.00135 -0.00123 2.04207 R3 2.51824 0.00199 0.01722 -0.01868 -0.00146 2.51678 R4 2.07041 -0.00059 -0.00161 0.00016 -0.00145 2.06896 R5 2.81376 -0.01831 -0.02418 -0.02246 -0.04664 2.76712 R6 2.06997 -0.00056 -0.00190 0.00123 -0.00067 2.06930 R7 2.51836 0.00194 0.01712 -0.01878 -0.00167 2.51670 R8 2.04348 0.00005 -0.00253 0.00107 -0.00147 2.04201 R9 2.04017 0.00027 0.00089 0.00116 0.00205 2.04222 A1 1.96954 0.00039 -0.00159 0.00432 0.00268 1.97222 A2 2.15424 -0.00065 -0.00566 -0.00238 -0.00809 2.14614 A3 2.15940 0.00026 0.00739 -0.00191 0.00542 2.16482 A4 2.07670 0.00511 -0.01195 0.04460 0.03244 2.10915 A5 2.20257 -0.00385 0.00079 -0.01778 -0.01720 2.18537 A6 2.00343 -0.00125 0.01195 -0.02653 -0.01478 1.98866 A7 2.00414 -0.00135 0.01202 -0.02811 -0.01631 1.98782 A8 2.20042 -0.00356 -0.00036 -0.01246 -0.01304 2.18738 A9 2.07812 0.00493 -0.01094 0.04103 0.02986 2.10798 A10 2.15869 0.00032 0.00729 -0.00133 0.00588 2.16457 A11 2.15497 -0.00071 -0.00561 -0.00288 -0.00857 2.14640 A12 1.96953 0.00039 -0.00150 0.00425 0.00268 1.97221 D1 0.11786 -0.00224 -0.12145 -0.00788 -0.12925 -0.01140 D2 -2.98868 -0.00281 -0.14125 -0.01816 -0.15949 3.13502 D3 -3.02104 -0.00228 -0.10533 -0.02519 -0.13044 3.13171 D4 0.15561 -0.00285 -0.12512 -0.03547 -0.16067 -0.00506 D5 3.10756 0.00069 0.01743 0.01332 0.03055 3.13812 D6 0.00108 -0.00002 0.00078 -0.00303 -0.00221 -0.00113 D7 -0.00025 0.00002 -0.00083 0.00217 0.00131 0.00106 D8 -3.10673 -0.00069 -0.01747 -0.01418 -0.03146 -3.13819 D9 -0.15581 0.00286 0.12399 0.03608 0.16019 0.00438 D10 2.98861 0.00282 0.14168 0.01835 0.16014 -3.13443 D11 3.02225 0.00225 0.10592 0.02041 0.12622 -3.13472 D12 -0.11652 0.00221 0.12360 0.00268 0.12617 0.00965 Item Value Threshold Converged? Maximum Force 0.018314 0.000450 NO RMS Force 0.003813 0.000300 NO Maximum Displacement 0.283870 0.001800 NO RMS Displacement 0.092297 0.001200 NO Predicted change in Energy=-2.159156D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.860507 2.757451 -0.111336 2 1 0 -4.940392 2.715829 -0.107593 3 1 0 -3.476573 3.737032 -0.357819 4 6 0 -3.093697 1.702855 0.159921 5 1 0 -3.539038 0.735140 0.412675 6 6 0 -1.629401 1.701632 0.161304 7 1 0 -1.186916 0.732392 0.414007 8 6 0 -0.858164 2.753108 -0.109296 9 1 0 -1.238207 3.733517 -0.358358 10 1 0 0.221562 2.707728 -0.103507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080694 0.000000 3 H 1.080619 1.802286 0.000000 4 C 1.331822 2.123196 2.133664 0.000000 5 H 2.113686 2.481451 3.099825 1.094845 0.000000 6 C 2.483328 3.473264 2.797211 1.464298 2.154996 7 H 3.394840 4.277228 3.855660 2.154571 2.352125 8 C 3.002347 4.082399 2.808191 2.484576 3.395841 9 H 2.808947 3.847694 2.238369 2.799115 3.857277 10 H 4.082379 5.161962 3.847122 3.474206 4.277810 6 7 8 9 10 6 C 0.000000 7 H 1.095025 0.000000 8 C 1.331778 2.113107 0.000000 9 H 2.133457 3.099344 1.080586 0.000000 10 H 2.123303 2.480642 1.080695 1.802254 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 1.500849 -0.510003 0.000053 2 1 0 2.580681 -0.467322 -0.006355 3 1 0 1.118262 -1.520614 0.005527 4 6 0 0.732588 0.577896 -0.000507 5 1 0 1.176594 1.578661 0.003071 6 6 0 -0.731709 0.577472 0.000057 7 1 0 -1.175531 1.578518 0.002920 8 6 0 -1.501497 -0.509293 -0.000019 9 1 0 -1.120107 -1.520330 0.003409 10 1 0 -2.581281 -0.465343 -0.006077 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7529759 5.8977951 4.5926294 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7762618728 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\fht14\Labs\Year3\Transition States\Method1\At2\butadiene_optMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 0.000000 0.000295 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469859601541E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003714640 0.003098398 -0.000964115 2 1 -0.000168253 0.000185625 0.000156950 3 1 0.000200678 0.000029638 -0.000182276 4 6 -0.000170099 -0.003274536 0.001353504 5 1 -0.000921763 0.000119993 -0.000369646 6 6 0.000332397 -0.003723733 0.001270999 7 1 0.000911293 0.000143762 -0.000271174 8 6 0.003573352 0.003170399 -0.001049173 9 1 -0.000194695 0.000081025 -0.000124768 10 1 0.000151728 0.000169429 0.000179699 ------------------------------------------------------------------- Cartesian Forces: Max 0.003723733 RMS 0.001619218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004947334 RMS 0.001527062 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= -1.93D-03 DEPred=-2.16D-03 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 3.2013D+00 1.2563D+00 Trust test= 8.93D-01 RLast= 4.19D-01 DXMaxT set to 1.90D+00 ITU= 1 1 1 1 1 0 0 0 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00805 0.01342 0.01727 0.02172 0.02760 Eigenvalues --- 0.03818 0.04072 0.07464 0.07488 0.07866 Eigenvalues --- 0.08079 0.08493 0.09409 0.09489 0.21046 Eigenvalues --- 0.26402 0.27225 0.27264 0.27277 0.27859 Eigenvalues --- 0.29673 0.35359 0.69166 0.72414 RFO step: Lambda=-1.05084964D-04 EMin= 8.05104249D-03 Quartic linear search produced a step of -0.10448. Iteration 1 RMS(Cart)= 0.00674914 RMS(Int)= 0.00002805 Iteration 2 RMS(Cart)= 0.00002031 RMS(Int)= 0.00002040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04222 0.00016 -0.00019 -0.00054 -0.00073 2.04148 R2 2.04207 0.00014 0.00013 0.00015 0.00028 2.04235 R3 2.51678 0.00495 0.00015 0.00706 0.00721 2.52399 R4 2.06896 0.00018 0.00015 -0.00048 -0.00033 2.06862 R5 2.76712 0.00477 0.00487 0.00408 0.00895 2.77607 R6 2.06930 0.00018 0.00007 -0.00089 -0.00082 2.06847 R7 2.51670 0.00495 0.00017 0.00717 0.00735 2.52404 R8 2.04201 0.00017 0.00015 0.00024 0.00040 2.04241 R9 2.04222 0.00015 -0.00021 -0.00043 -0.00065 2.04157 A1 1.97222 0.00001 -0.00028 0.00334 0.00306 1.97528 A2 2.14614 0.00031 0.00085 0.00100 0.00185 2.14799 A3 2.16482 -0.00032 -0.00057 -0.00434 -0.00491 2.15991 A4 2.10915 -0.00129 -0.00339 -0.00567 -0.00905 2.10010 A5 2.18537 0.00065 0.00180 0.00105 0.00285 2.18822 A6 1.98866 0.00063 0.00154 0.00466 0.00621 1.99486 A7 1.98782 0.00076 0.00170 0.00613 0.00785 1.99567 A8 2.18738 0.00037 0.00136 -0.00174 -0.00036 2.18702 A9 2.10798 -0.00113 -0.00312 -0.00438 -0.00748 2.10050 A10 2.16457 -0.00028 -0.00061 -0.00384 -0.00445 2.16012 A11 2.14640 0.00027 0.00089 0.00038 0.00127 2.14767 A12 1.97221 0.00001 -0.00028 0.00347 0.00318 1.97539 D1 -0.01140 0.00024 0.01351 -0.00355 0.00992 -0.00148 D2 3.13502 0.00010 0.01666 -0.01302 0.00367 3.13869 D3 3.13171 0.00022 0.01363 -0.00376 0.00983 3.14154 D4 -0.00506 0.00007 0.01679 -0.01323 0.00358 -0.00148 D5 3.13812 0.00010 -0.00319 0.00740 0.00427 -3.14080 D6 -0.00113 0.00003 0.00023 0.00262 0.00286 0.00173 D7 0.00106 -0.00003 -0.00014 -0.00147 -0.00161 -0.00055 D8 -3.13819 -0.00010 0.00329 -0.00625 -0.00302 -3.14121 D9 0.00438 -0.00005 -0.01674 0.01436 -0.00240 0.00197 D10 -3.13443 -0.00015 -0.01673 0.01229 -0.00446 -3.13890 D11 -3.13472 -0.00012 -0.01319 0.00926 -0.00391 -3.13863 D12 0.00965 -0.00022 -0.01318 0.00719 -0.00597 0.00369 Item Value Threshold Converged? Maximum Force 0.004947 0.000450 NO RMS Force 0.001527 0.000300 NO Maximum Displacement 0.018053 0.001800 NO RMS Displacement 0.006750 0.001200 NO Predicted change in Energy=-7.946000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.866597 2.758058 -0.111309 2 1 0 -4.946113 2.717542 -0.103210 3 1 0 -3.479522 3.735228 -0.363037 4 6 0 -3.095560 1.702201 0.161814 5 1 0 -3.548012 0.736923 0.410463 6 6 0 -1.626528 1.699203 0.162151 7 1 0 -1.177362 0.732646 0.411434 8 6 0 -0.852358 2.753303 -0.109027 9 1 0 -1.236347 3.732245 -0.358713 10 1 0 0.227066 2.709336 -0.100566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080307 0.000000 3 H 1.080767 1.803908 0.000000 4 C 1.335637 2.127369 2.134501 0.000000 5 H 2.111569 2.478184 3.097229 1.094669 0.000000 6 C 2.492762 3.482395 2.802643 1.469035 2.163272 7 H 3.406983 4.290472 3.862026 2.163754 2.370654 8 C 3.014243 4.093915 2.816148 2.492012 3.406201 9 H 2.815753 3.854513 2.243182 2.801554 3.861008 10 H 4.093967 5.173186 3.854885 3.481811 4.289846 6 7 8 9 10 6 C 0.000000 7 H 1.094589 0.000000 8 C 1.335666 2.111767 0.000000 9 H 2.134667 3.097451 1.080795 0.000000 10 H 2.127252 2.478279 1.080352 1.804040 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 1.507339 -0.510250 -0.000164 2 1 0 2.586777 -0.466968 -0.002179 3 1 0 1.122160 -1.520049 -0.000091 4 6 0 0.734256 0.578909 0.000565 5 1 0 1.184836 1.576545 0.000494 6 6 0 -0.734779 0.579138 -0.000205 7 1 0 -1.185818 1.576478 -0.000196 8 6 0 -1.506904 -0.510736 0.000145 9 1 0 -1.121020 -1.520293 0.002821 10 1 0 -2.586409 -0.468076 -0.002893 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7148976 5.8550115 4.5647887 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6874438202 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\fht14\Labs\Year3\Transition States\Method1\At2\butadiene_optMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000236 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469161399771E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000581713 -0.000301933 -0.000006975 2 1 0.000033602 -0.000005816 0.000078445 3 1 -0.000060645 0.000013609 0.000006250 4 6 0.000133575 0.000178644 -0.000095778 5 1 0.000067145 0.000004367 0.000012419 6 6 -0.000207757 0.000491871 0.000032167 7 1 -0.000097230 -0.000023210 -0.000086832 8 6 -0.000470692 -0.000349031 0.000029608 9 1 0.000063431 -0.000029011 -0.000041607 10 1 -0.000043141 0.000020511 0.000072303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000581713 RMS 0.000197185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000755613 RMS 0.000209583 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 14 15 16 DE= -6.98D-05 DEPred=-7.95D-05 R= 8.79D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 3.2013D+00 8.6894D-02 Trust test= 8.79D-01 RLast= 2.90D-02 DXMaxT set to 1.90D+00 ITU= 1 1 1 1 1 1 0 0 0 1 1 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00807 0.01345 0.01735 0.02173 0.02751 Eigenvalues --- 0.03818 0.04076 0.07440 0.07547 0.07887 Eigenvalues --- 0.08080 0.08430 0.09469 0.09503 0.20896 Eigenvalues --- 0.26402 0.27224 0.27266 0.27277 0.27933 Eigenvalues --- 0.29693 0.37543 0.69166 0.77016 RFO step: Lambda=-2.29720474D-06 EMin= 8.07232150D-03 Quartic linear search produced a step of -0.10470. Iteration 1 RMS(Cart)= 0.00217945 RMS(Int)= 0.00000369 Iteration 2 RMS(Cart)= 0.00000384 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04148 -0.00003 0.00008 0.00000 0.00008 2.04156 R2 2.04235 -0.00001 -0.00003 -0.00010 -0.00012 2.04223 R3 2.52399 -0.00057 -0.00075 0.00025 -0.00051 2.52348 R4 2.06862 -0.00003 0.00003 -0.00020 -0.00017 2.06845 R5 2.77607 -0.00076 -0.00094 -0.00085 -0.00178 2.77429 R6 2.06847 -0.00004 0.00009 -0.00002 0.00007 2.06854 R7 2.52404 -0.00056 -0.00077 0.00016 -0.00060 2.52344 R8 2.04241 -0.00004 -0.00004 -0.00017 -0.00022 2.04219 R9 2.04157 -0.00004 0.00007 -0.00015 -0.00008 2.04149 A1 1.97528 -0.00002 -0.00032 -0.00019 -0.00051 1.97476 A2 2.14799 -0.00008 -0.00019 -0.00044 -0.00063 2.14736 A3 2.15991 0.00010 0.00051 0.00063 0.00114 2.16106 A4 2.10010 0.00022 0.00095 -0.00028 0.00067 2.10076 A5 2.18822 -0.00031 -0.00030 -0.00124 -0.00153 2.18669 A6 1.99486 0.00009 -0.00065 0.00152 0.00087 1.99573 A7 1.99567 -0.00003 -0.00082 0.00034 -0.00048 1.99518 A8 2.18702 -0.00013 0.00004 0.00032 0.00036 2.18738 A9 2.10050 0.00016 0.00078 -0.00066 0.00012 2.10062 A10 2.16012 0.00007 0.00047 0.00029 0.00076 2.16088 A11 2.14767 -0.00004 -0.00013 0.00008 -0.00005 2.14762 A12 1.97539 -0.00004 -0.00033 -0.00038 -0.00071 1.97468 D1 -0.00148 0.00004 -0.00104 0.00155 0.00051 -0.00097 D2 3.13869 0.00008 -0.00038 0.00362 0.00323 -3.14126 D3 3.14154 -0.00003 -0.00103 -0.00018 -0.00121 3.14033 D4 -0.00148 0.00001 -0.00038 0.00189 0.00152 0.00004 D5 -3.14080 0.00000 -0.00045 -0.00052 -0.00097 3.14142 D6 0.00173 -0.00003 -0.00030 -0.00257 -0.00287 -0.00113 D7 -0.00055 0.00003 0.00017 0.00144 0.00161 0.00106 D8 -3.14121 0.00001 0.00032 -0.00061 -0.00029 -3.14150 D9 0.00197 -0.00003 0.00025 -0.00270 -0.00245 -0.00047 D10 -3.13890 -0.00005 0.00047 -0.00341 -0.00294 3.14135 D11 -3.13863 -0.00005 0.00041 -0.00487 -0.00446 3.14010 D12 0.00369 -0.00008 0.00062 -0.00557 -0.00495 -0.00126 Item Value Threshold Converged? Maximum Force 0.000756 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.007255 0.001800 NO RMS Displacement 0.002180 0.001200 NO Predicted change in Energy=-2.121155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865177 2.757941 -0.111235 2 1 0 -4.944750 2.718218 -0.101439 3 1 0 -3.478322 3.735327 -0.362179 4 6 0 -3.095331 1.701279 0.160821 5 1 0 -3.548029 0.736295 0.409764 6 6 0 -1.627241 1.699457 0.162274 7 1 0 -1.177961 0.732811 0.411160 8 6 0 -0.853501 2.753362 -0.109314 9 1 0 -1.236911 3.731492 -0.362552 10 1 0 0.225890 2.710504 -0.097300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080348 0.000000 3 H 1.080701 1.803582 0.000000 4 C 1.335369 2.126804 2.134845 0.000000 5 H 2.111652 2.477938 3.097572 1.094579 0.000000 6 C 2.490692 3.480414 2.801128 1.468091 2.162951 7 H 3.405169 4.288741 3.860676 2.162616 2.370071 8 C 3.011679 4.091407 2.813873 2.491114 3.405654 9 H 2.814026 3.852658 2.241414 2.801679 3.861210 10 H 4.091366 5.170648 3.852481 3.480757 4.289182 6 7 8 9 10 6 C 0.000000 7 H 1.094624 0.000000 8 C 1.335346 2.111586 0.000000 9 H 2.134705 3.097450 1.080681 0.000000 10 H 2.126897 2.478024 1.080309 1.803486 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 1.505710 -0.510709 0.000092 2 1 0 2.585219 -0.468142 -0.000020 3 1 0 1.120404 -1.520389 0.000819 4 6 0 0.734190 0.579230 -0.000304 5 1 0 1.185357 1.576502 0.000144 6 6 0 -0.733901 0.579103 0.000223 7 1 0 -1.184713 1.576586 -0.000060 8 6 0 -1.505970 -0.510419 -0.000062 9 1 0 -1.121010 -1.520209 -0.001148 10 1 0 -2.585429 -0.467576 0.000567 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7087170 5.8637055 4.5697688 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7012328663 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\fht14\Labs\Year3\Transition States\Method1\At2\butadiene_optMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000150 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469144070725E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031767 -0.000049684 0.000019312 2 1 -0.000007255 0.000007792 -0.000005353 3 1 0.000005276 -0.000001979 -0.000023528 4 6 -0.000185693 0.000154944 0.000064445 5 1 0.000028533 -0.000041240 -0.000040341 6 6 0.000218835 -0.000060776 -0.000083524 7 1 -0.000002382 -0.000011906 0.000054596 8 6 -0.000100145 -0.000017163 -0.000002511 9 1 -0.000005993 0.000032961 0.000021713 10 1 0.000017058 -0.000012949 -0.000004811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218835 RMS 0.000069631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127444 RMS 0.000037639 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 DE= -1.73D-06 DEPred=-2.12D-06 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 9.81D-03 DXNew= 3.2013D+00 2.9426D-02 Trust test= 8.17D-01 RLast= 9.81D-03 DXMaxT set to 1.90D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 1 0 -1 1 1 0 Eigenvalues --- 0.00864 0.01400 0.01821 0.02230 0.02743 Eigenvalues --- 0.03778 0.04151 0.07394 0.07599 0.08005 Eigenvalues --- 0.08157 0.08846 0.09395 0.09616 0.20381 Eigenvalues --- 0.26403 0.27234 0.27252 0.27282 0.28149 Eigenvalues --- 0.29295 0.38573 0.69166 0.73242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.40075347D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84524 0.15476 Iteration 1 RMS(Cart)= 0.00103881 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04156 0.00001 -0.00001 0.00003 0.00001 2.04158 R2 2.04223 0.00001 0.00002 0.00002 0.00004 2.04227 R3 2.52348 -0.00005 0.00008 -0.00032 -0.00024 2.52324 R4 2.06845 0.00002 0.00003 0.00003 0.00006 2.06851 R5 2.77429 0.00013 0.00028 0.00011 0.00039 2.77468 R6 2.06854 0.00002 -0.00001 -0.00004 -0.00005 2.06849 R7 2.52344 -0.00005 0.00009 -0.00028 -0.00018 2.52325 R8 2.04219 0.00003 0.00003 0.00005 0.00008 2.04227 R9 2.04149 0.00002 0.00001 0.00010 0.00012 2.04160 A1 1.97476 0.00000 0.00008 -0.00027 -0.00019 1.97457 A2 2.14736 0.00001 0.00010 0.00009 0.00019 2.14755 A3 2.16106 -0.00001 -0.00018 0.00018 0.00000 2.16106 A4 2.10076 0.00004 -0.00010 0.00060 0.00050 2.10127 A5 2.18669 0.00001 0.00024 -0.00008 0.00016 2.18685 A6 1.99573 -0.00004 -0.00013 -0.00052 -0.00066 1.99507 A7 1.99518 0.00003 0.00007 -0.00003 0.00004 1.99522 A8 2.18738 -0.00009 -0.00006 -0.00063 -0.00069 2.18669 A9 2.10062 0.00006 -0.00002 0.00067 0.00065 2.10127 A10 2.16088 0.00001 -0.00012 0.00040 0.00028 2.16116 A11 2.14762 -0.00002 0.00001 -0.00020 -0.00019 2.14743 A12 1.97468 0.00000 0.00011 -0.00020 -0.00009 1.97459 D1 -0.00097 0.00002 -0.00008 0.00202 0.00194 0.00097 D2 -3.14126 -0.00002 -0.00050 0.00048 -0.00002 -3.14128 D3 3.14033 0.00004 0.00019 0.00201 0.00220 -3.14065 D4 0.00004 0.00000 -0.00023 0.00047 0.00024 0.00028 D5 3.14142 0.00000 0.00015 0.00045 0.00060 -3.14117 D6 -0.00113 0.00003 0.00044 0.00187 0.00231 0.00118 D7 0.00106 -0.00003 -0.00025 -0.00101 -0.00126 -0.00020 D8 -3.14150 -0.00001 0.00004 0.00041 0.00045 -3.14104 D9 -0.00047 0.00001 0.00038 0.00006 0.00043 -0.00004 D10 3.14135 -0.00001 0.00045 -0.00055 -0.00010 3.14125 D11 3.14010 0.00004 0.00069 0.00155 0.00224 -3.14084 D12 -0.00126 0.00002 0.00077 0.00094 0.00171 0.00045 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.003515 0.001800 NO RMS Displacement 0.001039 0.001200 YES Predicted change in Energy=-2.919376D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865010 2.757959 -0.111425 2 1 0 -4.944603 2.718740 -0.100904 3 1 0 -3.478052 3.734901 -0.364020 4 6 0 -3.095344 1.701511 0.161341 5 1 0 -3.547652 0.736243 0.410026 6 6 0 -1.627049 1.699056 0.161840 7 1 0 -1.177993 0.732405 0.411004 8 6 0 -0.853838 2.753368 -0.109194 9 1 0 -1.237418 3.731929 -0.360692 10 1 0 0.225625 2.710572 -0.097976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080356 0.000000 3 H 1.080720 1.803493 0.000000 4 C 1.335241 2.126802 2.134747 0.000000 5 H 2.111863 2.478470 3.097732 1.094609 0.000000 6 C 2.490867 3.480654 2.801322 1.468297 2.162711 7 H 3.405270 4.288931 3.860819 2.162807 2.369662 8 C 3.011176 4.090919 2.813333 2.490771 3.405145 9 H 2.813360 3.851917 2.240639 2.801251 3.860741 10 H 4.090932 5.170235 3.851916 3.480558 4.288783 6 7 8 9 10 6 C 0.000000 7 H 1.094600 0.000000 8 C 1.335248 2.111866 0.000000 9 H 2.134813 3.097772 1.080725 0.000000 10 H 2.126751 2.478377 1.080370 1.803520 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 1.505622 -0.510572 -0.000125 2 1 0 2.585144 -0.468147 0.000554 3 1 0 1.120366 -1.520291 -0.001079 4 6 0 0.734117 0.579222 0.000227 5 1 0 1.184744 1.576771 0.000323 6 6 0 -0.734180 0.579249 -0.000279 7 1 0 -1.184918 1.576737 -0.000294 8 6 0 -1.505554 -0.510646 0.000117 9 1 0 -1.120272 -1.520360 0.000828 10 1 0 -2.585091 -0.468224 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7043765 5.8650288 4.5703610 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7022600316 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\fht14\Labs\Year3\Transition States\Method1\At2\butadiene_optMO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000068 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142512061E-01 A.U. after 9 cycles NFock= 8 Conv=0.65D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043234 0.000054033 -0.000004311 2 1 -0.000005379 -0.000007531 -0.000010033 3 1 0.000007713 0.000006607 0.000013779 4 6 0.000004380 -0.000085789 -0.000044304 5 1 -0.000018395 0.000012477 0.000030691 6 6 -0.000012518 -0.000010964 0.000061262 7 1 0.000009531 -0.000004284 -0.000028347 8 6 0.000064528 0.000042896 0.000001756 9 1 -0.000009609 -0.000009007 -0.000013354 10 1 0.000002984 0.000001562 -0.000007139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085789 RMS 0.000030237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065712 RMS 0.000022028 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 DE= -1.56D-07 DEPred=-2.92D-07 R= 5.34D-01 Trust test= 5.34D-01 RLast= 5.13D-03 DXMaxT set to 1.90D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 1 0 -1 1 1 0 Eigenvalues --- 0.00950 0.01710 0.01808 0.02369 0.02726 Eigenvalues --- 0.03830 0.04267 0.07469 0.07669 0.08019 Eigenvalues --- 0.08191 0.08943 0.09456 0.09771 0.19216 Eigenvalues --- 0.26406 0.27243 0.27256 0.27315 0.28063 Eigenvalues --- 0.28853 0.38796 0.69167 0.75548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-3.38866162D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.63108 0.31265 0.05627 Iteration 1 RMS(Cart)= 0.00043752 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04158 0.00001 -0.00001 0.00002 0.00001 2.04159 R2 2.04227 0.00001 -0.00001 0.00002 0.00002 2.04228 R3 2.52324 0.00007 0.00012 -0.00005 0.00007 2.52331 R4 2.06851 0.00000 -0.00001 0.00000 -0.00001 2.06850 R5 2.77468 0.00005 -0.00004 0.00018 0.00014 2.77482 R6 2.06849 0.00000 0.00001 -0.00001 0.00000 2.06850 R7 2.52325 0.00007 0.00010 -0.00004 0.00006 2.52332 R8 2.04227 0.00000 -0.00002 0.00003 0.00001 2.04229 R9 2.04160 0.00000 -0.00004 0.00003 -0.00001 2.04159 A1 1.97457 0.00001 0.00010 0.00000 0.00009 1.97467 A2 2.14755 0.00000 -0.00003 -0.00001 -0.00004 2.14751 A3 2.16106 -0.00001 -0.00007 0.00001 -0.00005 2.16101 A4 2.10127 -0.00001 -0.00022 0.00017 -0.00006 2.10121 A5 2.18685 -0.00001 0.00003 -0.00008 -0.00005 2.18679 A6 1.99507 0.00002 0.00019 -0.00008 0.00011 1.99518 A7 1.99522 0.00000 0.00001 -0.00001 0.00001 1.99523 A8 2.18669 0.00002 0.00023 -0.00019 0.00004 2.18673 A9 2.10127 -0.00002 -0.00025 0.00020 -0.00005 2.10122 A10 2.16116 -0.00002 -0.00015 -0.00002 -0.00016 2.16100 A11 2.14743 0.00001 0.00007 0.00001 0.00008 2.14751 A12 1.97459 0.00001 0.00007 0.00001 0.00008 1.97467 D1 0.00097 -0.00002 -0.00074 -0.00032 -0.00107 -0.00009 D2 -3.14128 0.00000 -0.00017 -0.00017 -0.00034 3.14157 D3 -3.14065 -0.00002 -0.00074 -0.00030 -0.00104 3.14149 D4 0.00028 0.00000 -0.00017 -0.00014 -0.00031 -0.00004 D5 -3.14117 0.00000 -0.00017 0.00005 -0.00012 -3.14128 D6 0.00118 -0.00002 -0.00069 -0.00027 -0.00096 0.00022 D7 -0.00020 0.00002 0.00037 0.00020 0.00057 0.00037 D8 -3.14104 0.00000 -0.00015 -0.00012 -0.00027 -3.14131 D9 -0.00004 0.00000 -0.00002 0.00008 0.00006 0.00002 D10 3.14125 0.00002 0.00020 0.00015 0.00035 -3.14158 D11 -3.14084 -0.00002 -0.00058 -0.00025 -0.00083 3.14151 D12 0.00045 -0.00001 -0.00035 -0.00019 -0.00054 -0.00009 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001704 0.001800 YES RMS Displacement 0.000438 0.001200 YES Predicted change in Energy=-6.315824D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3352 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0946 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4683 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0946 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3352 -DE/DX = 0.0001 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1348 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0455 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.8197 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3936 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2971 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3093 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.318 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2879 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3941 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8254 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0387 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1359 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0558 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0179 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0538 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0158 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -179.9755 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.0673 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0115 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -179.9686 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.0023 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -180.0194 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.043 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0259 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.865010 2.757959 -0.111425 2 1 0 -4.944603 2.718740 -0.100904 3 1 0 -3.478052 3.734901 -0.364020 4 6 0 -3.095344 1.701511 0.161341 5 1 0 -3.547652 0.736243 0.410026 6 6 0 -1.627049 1.699056 0.161840 7 1 0 -1.177993 0.732405 0.411004 8 6 0 -0.853838 2.753368 -0.109194 9 1 0 -1.237418 3.731929 -0.360692 10 1 0 0.225625 2.710572 -0.097976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080356 0.000000 3 H 1.080720 1.803493 0.000000 4 C 1.335241 2.126802 2.134747 0.000000 5 H 2.111863 2.478470 3.097732 1.094609 0.000000 6 C 2.490867 3.480654 2.801322 1.468297 2.162711 7 H 3.405270 4.288931 3.860819 2.162807 2.369662 8 C 3.011176 4.090919 2.813333 2.490771 3.405145 9 H 2.813360 3.851917 2.240639 2.801251 3.860741 10 H 4.090932 5.170235 3.851916 3.480558 4.288783 6 7 8 9 10 6 C 0.000000 7 H 1.094600 0.000000 8 C 1.335248 2.111866 0.000000 9 H 2.134813 3.097772 1.080725 0.000000 10 H 2.126751 2.478377 1.080370 1.803520 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 1.505622 -0.510572 -0.000125 2 1 0 2.585144 -0.468147 0.000554 3 1 0 1.120366 -1.520291 -0.001079 4 6 0 0.734117 0.579222 0.000227 5 1 0 1.184744 1.576771 0.000323 6 6 0 -0.734180 0.579249 -0.000279 7 1 0 -1.184918 1.576737 -0.000294 8 6 0 -1.505554 -0.510646 0.000117 9 1 0 -1.120272 -1.520360 0.000828 10 1 0 -2.585091 -0.468224 0.000026 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7043765 5.8650288 4.5703610 ********************************************************************** 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 -- -1.03449 -0.94039 -0.80969 -0.67670 -0.62061 Alpha occ. eigenvalues -- -0.55082 -0.52089 -0.45603 -0.43937 -0.43743 Alpha occ. eigenvalues -- -0.35169 Alpha virt. eigenvalues -- 0.01104 0.07397 0.16136 0.18990 0.21342 Alpha virt. eigenvalues -- 0.21559 0.21592 0.23006 0.23271 0.23404 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03449 -0.94039 -0.80969 -0.67670 -0.62061 1 1 C 1S 0.37188 0.47546 0.36565 0.23637 -0.05421 2 1PX -0.11232 -0.02030 0.09066 0.13521 -0.36357 3 1PY 0.10745 0.10579 -0.14000 -0.32952 -0.13856 4 1PZ 0.00002 0.00004 -0.00002 -0.00014 -0.00021 5 2 H 1S 0.12401 0.21220 0.21789 0.19471 -0.26265 6 3 H 1S 0.15105 0.16815 0.23398 0.26253 0.14128 7 4 C 1S 0.50461 0.32706 -0.29116 -0.30668 0.01057 8 1PX -0.05711 0.22299 0.22197 -0.16544 -0.30700 9 1PY -0.09624 -0.10781 -0.24415 -0.13903 -0.30651 10 1PZ -0.00008 -0.00004 0.00003 -0.00009 -0.00015 11 5 H 1S 0.17940 0.14403 -0.20642 -0.26389 -0.26160 12 6 C 1S 0.50461 -0.32706 -0.29113 0.30669 0.01063 13 1PX 0.05711 0.22296 -0.22198 -0.16551 0.30697 14 1PY -0.09625 0.10781 -0.24414 0.13909 -0.30648 15 1PZ 0.00009 -0.00005 -0.00002 -0.00009 0.00007 16 7 H 1S 0.17940 -0.14404 -0.20639 0.26396 -0.26156 17 8 C 1S 0.37189 -0.47542 0.36568 -0.23636 -0.05424 18 1PX 0.11230 -0.02028 -0.09066 0.13511 0.36363 19 1PY 0.10747 -0.10581 -0.14000 0.32956 -0.13843 20 1PZ -0.00002 0.00002 0.00004 -0.00017 0.00007 21 9 H 1S 0.15105 -0.16812 0.23399 -0.26257 0.14121 22 10 H 1S 0.12402 -0.21219 0.21790 -0.19465 -0.26271 6 7 8 9 10 O O O O O Eigenvalues -- -0.55082 -0.52089 -0.45603 -0.43937 -0.43743 1 1 C 1S -0.01539 -0.04076 -0.03630 -0.00188 0.00001 2 1PX -0.11870 0.49602 -0.11058 0.32816 -0.00299 3 1PY 0.44652 0.03483 -0.39244 0.12073 -0.00167 4 1PZ 0.00029 0.00041 -0.00087 0.00372 0.43714 5 2 H 1S -0.08495 0.33752 -0.11951 0.27506 -0.00231 6 3 H 1S -0.28168 -0.15356 0.28815 -0.20871 0.00197 7 4 C 1S 0.01052 -0.04938 0.08359 0.05108 -0.00019 8 1PX 0.29691 0.01395 -0.00476 -0.42187 0.00303 9 1PY -0.31282 0.28816 0.35707 -0.15001 0.00126 10 1PZ 0.00006 0.00034 -0.00052 0.00418 0.55577 11 5 H 1S -0.11679 0.16713 0.31675 -0.23590 0.00203 12 6 C 1S 0.01049 0.04938 -0.08357 0.05114 -0.00060 13 1PX -0.29690 0.01394 -0.00431 0.42188 -0.00331 14 1PY -0.31275 -0.28830 -0.35720 -0.14956 0.00097 15 1PZ -0.00005 0.00027 -0.00046 0.00418 0.55577 16 7 H 1S -0.11674 -0.16722 -0.31698 -0.23555 0.00153 17 8 C 1S -0.01541 0.04078 0.03630 -0.00195 -0.00002 18 1PX 0.11850 0.49598 -0.11096 -0.32817 0.00216 19 1PY 0.44656 -0.03461 0.39254 0.12033 -0.00022 20 1PZ -0.00029 0.00018 -0.00069 0.00307 0.43714 21 9 H 1S -0.28175 0.15341 -0.28835 -0.20846 0.00120 22 10 H 1S -0.08482 -0.33748 0.11981 0.27502 -0.00186 11 12 13 14 15 O V V V V Eigenvalues -- -0.35169 0.01104 0.07397 0.16136 0.18990 1 1 C 1S -0.00004 -0.00002 -0.00003 0.01005 0.09270 2 1PX -0.00036 -0.00029 0.00028 0.14131 -0.02289 3 1PY -0.00049 -0.00041 0.00026 0.00656 0.32193 4 1PZ 0.56535 0.55577 -0.42473 0.00014 0.00027 5 2 H 1S -0.00007 0.00004 -0.00006 -0.22260 -0.08038 6 3 H 1S 0.00011 -0.00005 0.00008 0.09299 0.24197 7 4 C 1S 0.00008 -0.00009 0.00009 -0.27630 0.02237 8 1PX 0.00000 0.00014 -0.00005 0.58435 -0.01561 9 1PY 0.00000 0.00011 -0.00014 0.02513 0.40265 10 1PZ 0.42472 -0.43714 0.56535 0.00016 0.00007 11 5 H 1S 0.00014 0.00015 -0.00007 -0.05709 -0.39917 12 6 C 1S 0.00004 0.00008 0.00015 0.27627 0.02238 13 1PX -0.00005 0.00007 0.00009 0.58438 0.01531 14 1PY -0.00001 -0.00010 -0.00013 -0.02491 0.40263 15 1PZ -0.42472 -0.43716 -0.56533 0.00020 -0.00007 16 7 H 1S 0.00009 -0.00011 -0.00006 0.05692 -0.39926 17 8 C 1S 0.00000 -0.00002 -0.00008 -0.00996 0.09266 18 1PX 0.00007 -0.00006 -0.00009 0.14137 0.02273 19 1PY -0.00036 0.00033 0.00019 -0.00641 0.32188 20 1PZ -0.56534 0.55580 0.42471 -0.00002 -0.00019 21 9 H 1S 0.00005 0.00005 0.00006 -0.09293 0.24201 22 10 H 1S -0.00002 0.00001 0.00003 0.22258 -0.08050 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21559 0.21592 0.23006 0.23271 1 1 C 1S -0.12965 -0.16625 -0.12001 0.42459 -0.19127 2 1PX 0.16547 0.16276 0.45052 0.05191 -0.37591 3 1PY 0.08818 -0.42867 -0.09070 -0.17535 -0.07559 4 1PZ 0.00022 -0.00025 0.00022 -0.00008 -0.00025 5 2 H 1S -0.06453 0.00284 -0.33814 -0.32329 0.46065 6 3 H 1S 0.26155 -0.21428 0.18098 -0.39231 -0.05581 7 4 C 1S 0.34700 0.29889 0.25994 -0.01777 -0.04043 8 1PX 0.00523 0.15382 0.16138 -0.03842 0.23904 9 1PY 0.22301 -0.31427 -0.16576 0.14120 0.13315 10 1PZ -0.00008 -0.00007 -0.00015 0.00007 0.00012 11 5 H 1S -0.45290 -0.01988 -0.10173 -0.07553 -0.15819 12 6 C 1S -0.34724 -0.30298 0.25486 -0.01776 0.04046 13 1PX 0.00539 0.15634 -0.15874 0.03875 0.23897 14 1PY -0.22279 0.31698 -0.16101 0.14111 -0.13331 15 1PZ -0.00009 -0.00009 0.00013 -0.00008 0.00006 16 7 H 1S 0.45295 0.02141 -0.10093 -0.07534 0.15827 17 8 C 1S 0.12976 0.16812 -0.11723 0.42501 0.19061 18 1PX 0.16586 0.16993 -0.44780 -0.05246 -0.37569 19 1PY -0.08803 0.43014 -0.08389 -0.17524 0.07577 20 1PZ 0.00015 -0.00022 -0.00005 0.00013 -0.00006 21 9 H 1S -0.26166 0.21142 0.18422 -0.39232 0.05631 22 10 H 1S 0.06481 0.00261 -0.33816 -0.32405 -0.46000 21 22 V V Eigenvalues -- 0.23404 0.24474 1 1 C 1S 0.14725 -0.36583 2 1PX 0.14205 0.08196 3 1PY 0.30620 0.16439 4 1PZ 0.00026 0.00013 5 2 H 1S -0.24426 0.15241 6 3 H 1S 0.18385 0.41312 7 4 C 1S -0.30115 -0.02290 8 1PX -0.24438 0.00028 9 1PY -0.09046 -0.30124 10 1PZ 0.00000 -0.00006 11 5 H 1S 0.33504 0.21767 12 6 C 1S -0.30114 0.02298 13 1PX 0.24445 0.00020 14 1PY -0.09040 0.30119 15 1PZ -0.00004 -0.00005 16 7 H 1S 0.33504 -0.21771 17 8 C 1S 0.14733 0.36568 18 1PX -0.14215 0.08193 19 1PY 0.30623 -0.16437 20 1PZ -0.00015 0.00012 21 9 H 1S 0.18384 -0.41301 22 10 H 1S -0.24438 -0.15234 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12015 2 1PX 0.03681 1.10353 3 1PY -0.05116 0.05241 1.07862 4 1PZ -0.00004 0.00006 0.00002 1.02144 5 2 H 1S 0.55663 0.80865 0.06287 0.00046 0.85174 6 3 H 1S 0.55319 -0.31626 -0.74846 -0.00063 -0.00069 7 4 C 1S 0.32471 -0.30648 0.41103 0.00026 -0.01490 8 1PX 0.27862 -0.10998 0.33484 -0.00011 0.00205 9 1PY -0.42435 0.34971 -0.37433 -0.00043 0.01064 10 1PZ -0.00014 -0.00033 -0.00071 0.96615 0.00003 11 5 H 1S -0.00909 0.00393 -0.02500 -0.00009 -0.02251 12 6 C 1S -0.00325 0.02089 0.00644 0.00000 0.05298 13 1PX -0.01264 0.03207 -0.01329 -0.00002 0.07933 14 1PY 0.01100 0.00253 0.00860 0.00004 -0.00772 15 1PZ 0.00000 0.00001 -0.00004 0.00570 0.00001 16 7 H 1S 0.03979 -0.03297 0.04039 0.00008 -0.01326 17 8 C 1S -0.01940 0.01240 0.00787 -0.00002 0.00667 18 1PX -0.01240 0.00432 0.00364 0.00001 0.00198 19 1PY 0.00787 -0.00363 -0.02158 -0.00019 -0.00506 20 1PZ 0.00003 0.00012 0.00022 -0.25702 -0.00001 21 9 H 1S 0.00204 -0.01234 0.00035 0.00001 -0.00268 22 10 H 1S 0.00667 -0.00198 -0.00506 0.00000 0.00713 6 7 8 9 10 6 3 H 1S 0.84847 7 4 C 1S 0.00424 1.10536 8 1PX -0.01018 0.01492 0.98045 9 1PY 0.01694 0.06265 0.03419 1.04933 10 1PZ -0.00002 0.00009 0.00002 0.00005 0.97857 11 5 H 1S 0.08905 0.56169 0.33140 0.73533 0.00025 12 6 C 1S -0.02033 0.26358 -0.47550 -0.02937 -0.00022 13 1PX -0.02743 0.47551 -0.67120 -0.02871 -0.00032 14 1PY 0.00067 -0.02936 0.02868 0.08300 0.00002 15 1PZ 0.00001 0.00017 -0.00023 -0.00002 0.25702 16 7 H 1S 0.00663 -0.02342 0.02469 0.00522 0.00001 17 8 C 1S 0.00204 -0.00325 0.01263 0.01100 0.00000 18 1PX 0.01234 -0.02088 0.03206 -0.00253 0.00003 19 1PY 0.00035 0.00644 0.01329 0.00861 0.00004 20 1PZ -0.00002 0.00000 -0.00005 -0.00005 0.00571 21 9 H 1S 0.03308 -0.02033 0.02742 0.00067 0.00000 22 10 H 1S -0.00268 0.05298 -0.07933 -0.00772 -0.00003 11 12 13 14 15 11 5 H 1S 0.86235 12 6 C 1S -0.02341 1.10537 13 1PX -0.02468 -0.01492 0.98046 14 1PY 0.00522 0.06267 -0.03418 1.04932 15 1PZ 0.00001 -0.00008 0.00000 -0.00004 0.97857 16 7 H 1S -0.01268 0.56172 -0.33144 0.73528 -0.00016 17 8 C 1S 0.03979 0.32469 -0.27859 -0.42438 0.00009 18 1PX 0.03297 0.30644 -0.10993 -0.34970 0.00000 19 1PY 0.04039 0.41105 -0.33482 -0.37440 0.00060 20 1PZ -0.00010 -0.00029 0.00002 0.00041 0.96615 21 9 H 1S 0.00664 0.00424 0.01018 0.01695 0.00002 22 10 H 1S -0.01326 -0.01489 -0.00206 0.01064 0.00000 16 17 18 19 20 16 7 H 1S 0.86234 17 8 C 1S -0.00909 1.12016 18 1PX -0.00393 -0.03679 1.10354 19 1PY -0.02500 -0.05117 -0.05240 1.07860 20 1PZ 0.00008 0.00002 0.00005 -0.00001 1.02142 21 9 H 1S 0.08905 0.55321 0.31629 -0.74843 0.00044 22 10 H 1S -0.02250 0.55661 -0.80867 0.06284 -0.00011 21 22 21 9 H 1S 0.84847 22 10 H 1S -0.00070 0.85174 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12015 2 1PX 0.00000 1.10353 3 1PY 0.00000 0.00000 1.07862 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84847 7 4 C 1S 0.00000 1.10536 8 1PX 0.00000 0.00000 0.98045 9 1PY 0.00000 0.00000 0.00000 1.04933 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86235 12 6 C 1S 0.00000 1.10537 13 1PX 0.00000 0.00000 0.98046 14 1PY 0.00000 0.00000 0.00000 1.04932 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86234 17 8 C 1S 0.00000 1.12016 18 1PX 0.00000 0.00000 1.10354 19 1PY 0.00000 0.00000 0.00000 1.07860 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02142 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84847 22 10 H 1S 0.00000 0.85174 Gross orbital populations: 1 1 1 C 1S 1.12015 2 1PX 1.10353 3 1PY 1.07862 4 1PZ 1.02144 5 2 H 1S 0.85174 6 3 H 1S 0.84847 7 4 C 1S 1.10536 8 1PX 0.98045 9 1PY 1.04933 10 1PZ 0.97857 11 5 H 1S 0.86235 12 6 C 1S 1.10537 13 1PX 0.98046 14 1PY 1.04932 15 1PZ 0.97857 16 7 H 1S 0.86234 17 8 C 1S 1.12016 18 1PX 1.10354 19 1PY 1.07860 20 1PZ 1.02142 21 9 H 1S 0.84847 22 10 H 1S 0.85174 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323737 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851737 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848475 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113709 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862346 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113715 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862337 0.000000 0.000000 0.000000 8 C 0.000000 4.323731 0.000000 0.000000 9 H 0.000000 0.000000 0.848469 0.000000 10 H 0.000000 0.000000 0.000000 0.851745 Mulliken charges: 1 1 C -0.323737 2 H 0.148263 3 H 0.151525 4 C -0.113709 5 H 0.137654 6 C -0.113715 7 H 0.137663 8 C -0.323731 9 H 0.151531 10 H 0.148255 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023949 4 C 0.023945 6 C 0.023949 8 C -0.023945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0724 Z= 0.0003 Tot= 0.0725 N-N= 7.070226003162D+01 E-N=-1.145192311901D+02 KE=-1.311523834550D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034494 -1.014487 2 O -0.940386 -0.918042 3 O -0.809687 -0.795606 4 O -0.676703 -0.666240 5 O -0.620611 -0.584016 6 O -0.550823 -0.482140 7 O -0.520885 -0.489627 8 O -0.456032 -0.443504 9 O -0.439373 -0.426595 10 O -0.437429 -0.402463 11 O -0.351689 -0.334899 12 V 0.011040 -0.246700 13 V 0.073968 -0.204902 14 V 0.161364 -0.165053 15 V 0.189899 -0.192070 16 V 0.213424 -0.227068 17 V 0.215587 -0.130202 18 V 0.215919 -0.165454 19 V 0.230055 -0.221615 20 V 0.232714 -0.178877 21 V 0.234042 -0.179211 22 V 0.244739 -0.191803 Total kinetic energy from orbitals=-1.311523834550D+01 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C4H6|FHT14|12-Feb-2018|0| |# opt=calcfc pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||butadiene_optMO||0,1|C,-3.8650100411,2.7579594511,-0.111424615 3|H,-4.9446027858,2.718739554,-0.1009042339|H,-3.4780520431,3.73490148 35,-0.3640199943|C,-3.0953436999,1.7015114706,0.1613412184|H,-3.547651 6093,0.7362431272,0.4100257873|C,-1.6270488874,1.6990560361,0.16183963 2|H,-1.1779931348,0.7324047208,0.4110044576|C,-0.8538384487,2.75336837 41,-0.1091942305|H,-1.2374175682,3.7319293277,-0.3606918445|H,0.225625 3883,2.710572415,-0.0979761767||Version=EM64W-G09RevD.01|State=1-A|HF= 0.0469143|RMSD=6.514e-009|RMSF=3.024e-005|Dipole=0.0000048,-0.0275713, 0.0072327|PG=C01 [X(C4H6)]||@ THE IRISH PIG 'TWAS AN EVENING IN NOVEMBER, AS I VERY WELL REMEMBER I WAS STROLLING DOWN THE STREET IN DRUNKEN PRIDE, BUT MY KNEES WERE ALL A'FLUTTER SO I LANDED IN THE GUTTER, AND A PIG CAME UP AND LAY DOWN BY MY SIDE. YES, I LAY THERE IN THE GUTTER THINKING THOUGHTS I COULD NOT UTTER WHEN A COLLEEN PASSING BY DID SOFTLY SAY, 'YE CAN TELL A MAN THAT BOOZES BY THE COMPANY THAT HE CHOOSES.' - AT THAT, THE PIG GOT UP AND WALKED AWAY! -- THE ECONOMIST, AUGUST 23, 1986 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 10:31:35 2018.