Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4532. 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 16-Nov-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_o ptfreq_321G_(ii).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81298 -2.52103 -0.31671 C 0.5005 -2.58251 -0.01389 C 1.36531 -1.38285 -0.30375 C 0.09492 -0.0009 0.38642 C -0.95545 0.13703 -0.60472 C -1.07603 -1.65779 -1.47883 H 2.15901 -1.22432 0.28968 H 0.98883 -3.46594 0.34103 H -0.07722 -0.51312 1.26651 H 0.66198 0.81942 0.41429 H -0.79433 0.6279 -1.49648 H -1.8427 0.22228 -0.16309 H -1.98879 -1.60861 -1.88686 H -1.57011 -3.14415 0.11154 H 1.56811 -0.8878 -1.17944 H -0.464 -1.63138 -2.24502 Add virtual bond connecting atoms C3 and C4 Dist= 3.78D+00. Add virtual bond connecting atoms C6 and C5 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3493 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4714 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.507 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.0 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0036 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0262 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4507 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0327 calculate D2E/DX2 analytically ! ! R11 R(4,10) 0.9976 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.0 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0306 calculate D2E/DX2 analytically ! ! R14 R(5,12) 0.9947 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.001 calculate D2E/DX2 analytically ! ! R16 R(6,16) 0.981 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.2104 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 124.9206 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 122.0913 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 118.6317 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.801 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.3325 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 96.844 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.765 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 131.4199 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 100.9032 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 94.9722 calculate D2E/DX2 analytically ! ! A12 A(7,3,15) 105.7881 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 106.8478 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 93.2817 calculate D2E/DX2 analytically ! ! A15 A(3,4,10) 102.5188 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 120.5758 calculate D2E/DX2 analytically ! ! A17 A(5,4,10) 110.6374 calculate D2E/DX2 analytically ! ! A18 A(9,4,10) 118.6047 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 104.8878 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 121.5503 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 110.5254 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 93.364 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 102.5426 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 118.8664 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 99.8184 calculate D2E/DX2 analytically ! ! A26 A(1,6,13) 120.9159 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 121.4089 calculate D2E/DX2 analytically ! ! A28 A(5,6,13) 100.8966 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 106.2351 calculate D2E/DX2 analytically ! ! A30 A(13,6,16) 104.4311 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.8677 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -143.4086 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -159.0963 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,8) 26.6274 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -78.5974 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 172.3002 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 37.3868 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,5) 111.0429 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,13) 1.9405 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,16) -132.9729 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 43.7559 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 149.9255 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -59.0882 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -141.597 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) -35.4274 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 115.5589 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -75.1877 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 48.1606 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,10) 168.4229 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) 164.7505 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,9) -71.9012 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,10) 48.3611 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) 57.5996 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,9) -179.052 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,10) -58.7897 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) 29.242 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -74.3193 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,12) 139.0868 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) -75.1404 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,11) -178.7017 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,12) 34.7044 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) 140.1006 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) 36.5393 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,12) -110.0546 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 36.1809 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,13) 160.535 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,16) -90.7785 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) 160.0974 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,13) -75.5486 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,16) 33.1379 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,1) -79.3385 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,13) 45.0156 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,16) 153.7021 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812984 -2.521034 -0.316710 2 6 0 0.500499 -2.582506 -0.013890 3 6 0 1.365309 -1.382851 -0.303746 4 6 0 0.094922 -0.000900 0.386420 5 6 0 -0.955448 0.137029 -0.604716 6 6 0 -1.076032 -1.657791 -1.478834 7 1 0 2.159009 -1.224321 0.289677 8 1 0 0.988829 -3.465944 0.341032 9 1 0 -0.077223 -0.513120 1.266514 10 1 0 0.661982 0.819418 0.414294 11 1 0 -0.794332 0.627902 -1.496476 12 1 0 -1.842701 0.222276 -0.163088 13 1 0 -1.988792 -1.608612 -1.886855 14 1 0 -1.570109 -3.144145 0.111536 15 1 0 1.568112 -0.887805 -1.179438 16 1 0 -0.463995 -1.631376 -2.245018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349339 0.000000 3 C 2.457761 1.507012 0.000000 4 C 2.769433 2.643753 2.000000 0.000000 5 C 2.677413 3.140816 2.790436 1.450742 0.000000 6 C 1.471365 2.342351 2.723338 2.756010 2.000000 7 H 3.298775 2.165058 1.003615 2.401370 3.514692 8 H 2.138226 1.070000 2.212861 3.578779 4.201913 9 H 2.660763 2.501111 2.302835 1.032748 2.166905 10 H 3.724044 3.432565 2.420793 0.997625 2.029807 11 H 3.362736 3.765815 3.182732 2.175193 1.030607 12 H 2.934223 3.657820 3.589923 2.026364 0.994746 13 H 2.163422 3.263899 3.715804 3.477698 2.399780 14 H 1.070000 2.149090 3.448376 3.567615 3.414224 15 H 3.013528 2.317393 1.026175 2.325682 2.783693 16 H 2.152128 2.610139 2.678928 3.145681 2.461580 6 7 8 9 10 6 C 0.000000 7 H 3.712280 0.000000 8 H 3.293172 2.529196 0.000000 9 H 3.137647 2.541801 3.272943 0.000000 10 H 3.569480 2.536433 4.298433 1.745955 0.000000 11 H 2.303054 3.917053 4.828631 3.074133 2.410098 12 H 2.419425 4.279174 4.677036 2.387778 2.638823 13 H 1.001015 4.699919 4.156849 3.846810 4.268164 14 H 2.232182 4.198069 2.589283 3.238052 4.558917 15 H 2.770201 1.618858 3.048639 2.971565 2.505127 16 H 0.980982 3.670222 3.487692 3.705530 3.787632 11 12 13 14 15 11 H 0.000000 12 H 1.743999 0.000000 13 H 2.565371 2.518902 0.000000 14 H 4.173233 3.388586 2.554745 0.000000 15 H 2.824716 3.728122 3.697509 4.075060 0.000000 16 H 2.402868 3.109870 1.566463 3.010864 2.412015 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970084 0.903009 -0.488841 2 6 0 1.460499 -0.315911 -0.181524 3 6 0 0.580317 -1.279414 0.572151 4 6 0 -1.089171 -0.948779 -0.478322 5 6 0 -1.609133 0.335490 -0.048272 6 6 0 0.001669 1.381024 0.510453 7 1 0 0.715291 -2.260640 0.410225 8 1 0 2.472029 -0.613699 -0.363266 9 1 0 -0.607012 -1.042802 -1.386756 10 1 0 -1.685508 -1.688901 -0.175243 11 1 0 -2.075236 0.450566 0.863680 12 1 0 -1.944105 0.854869 -0.827732 13 1 0 -0.356778 2.314934 0.473602 14 1 0 1.346284 1.536861 -1.264473 15 1 0 0.124356 -1.207809 1.488670 16 1 0 0.125090 1.204113 1.467425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6030820 3.9076400 2.6175462 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0150251849 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.195264096256 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0090 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.56D-02 Max=7.83D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.48D-03 Max=2.29D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.26D-04 Max=4.03D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.14D-05 Max=5.59D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.16D-05 Max=7.17D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.54D-06 Max=8.39D-06 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=1.99D-07 Max=1.32D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 18 RMS=2.62D-08 Max=2.44D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=4.25D-09 Max=2.74D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.38015 -1.17857 -1.09743 -0.93070 -0.83637 Alpha occ. eigenvalues -- -0.71874 -0.61039 -0.59584 -0.52492 -0.51662 Alpha occ. eigenvalues -- -0.50083 -0.48074 -0.46565 -0.45822 -0.41085 Alpha occ. eigenvalues -- -0.34201 -0.32342 Alpha virt. eigenvalues -- 0.02872 0.04552 0.09572 0.15520 0.16881 Alpha virt. eigenvalues -- 0.17123 0.17214 0.18137 0.19015 0.19391 Alpha virt. eigenvalues -- 0.19735 0.20390 0.20632 0.20726 0.21300 Alpha virt. eigenvalues -- 0.21478 0.22490 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.147832 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158426 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.164820 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.192344 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169830 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165213 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.919296 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.870743 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.893470 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913533 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.901247 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908763 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.923506 0.000000 0.000000 0.000000 14 H 0.000000 0.864956 0.000000 0.000000 15 H 0.000000 0.000000 0.897289 0.000000 16 H 0.000000 0.000000 0.000000 0.908730 Mulliken charges: 1 1 C -0.147832 2 C -0.158426 3 C -0.164820 4 C -0.192344 5 C -0.169830 6 C -0.165213 7 H 0.080704 8 H 0.129257 9 H 0.106530 10 H 0.086467 11 H 0.098753 12 H 0.091237 13 H 0.076494 14 H 0.135044 15 H 0.102711 16 H 0.091270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012789 2 C -0.029169 3 C 0.018594 4 C 0.000653 5 C 0.020160 6 C 0.002551 APT charges: 1 1 C -0.147832 2 C -0.158426 3 C -0.164820 4 C -0.192344 5 C -0.169830 6 C -0.165213 7 H 0.080704 8 H 0.129257 9 H 0.106530 10 H 0.086467 11 H 0.098753 12 H 0.091237 13 H 0.076494 14 H 0.135044 15 H 0.102711 16 H 0.091270 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012789 2 C -0.029169 3 C 0.018594 4 C 0.000653 5 C 0.020160 6 C 0.002551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2203 Y= -0.0259 Z= 0.1730 Tot= 0.2813 N-N= 1.440150251849D+02 E-N=-2.432788823086D+02 KE=-2.161776781969D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 53.709 -1.816 44.961 6.002 -3.271 26.785 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 0.019852935 0.007787522 -0.049395811 2 6 0.032448873 0.043704998 -0.020979085 3 6 -0.123857725 -0.012910641 0.038297252 4 6 0.016100566 -0.074475559 -0.072178568 5 6 0.056714498 -0.100428589 -0.018523065 6 6 -0.017093154 0.045800885 0.147309437 7 1 0.065815306 -0.000112956 0.057659249 8 1 0.006978119 -0.009587628 0.023072279 9 1 -0.018499459 -0.019689634 0.049209449 10 1 0.058509662 0.070735936 0.009706367 11 1 0.013037345 0.036162701 -0.042399451 12 1 -0.089123857 0.007211428 0.031533133 13 1 -0.090965699 0.000669169 -0.021378760 14 1 -0.012720435 -0.010048703 0.004639941 15 1 -0.002357863 0.011085630 -0.064565364 16 1 0.085160889 0.004095440 -0.072007002 ------------------------------------------------------------------- Cartesian Forces: Max 0.147309437 RMS 0.052053188 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.109482584 RMS 0.027450424 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02803 -0.00044 0.00248 0.00900 0.01030 Eigenvalues --- 0.01631 0.01858 0.02716 0.03521 0.03625 Eigenvalues --- 0.03754 0.04433 0.04571 0.04844 0.04955 Eigenvalues --- 0.05307 0.05615 0.05765 0.06359 0.07099 Eigenvalues --- 0.07383 0.08366 0.08784 0.10191 0.10548 Eigenvalues --- 0.12168 0.16537 0.18954 0.34546 0.40267 Eigenvalues --- 0.41029 0.43076 0.45361 0.47839 0.48104 Eigenvalues --- 0.49212 0.53658 0.55240 0.56030 0.57990 Eigenvalues --- 0.60449 0.76169 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D13 D16 1 0.57705 0.50333 -0.22884 0.21732 0.21327 D30 D10 D28 D7 D32 1 0.16482 -0.14613 -0.14511 -0.14027 -0.13630 RFO step: Lambda0=5.006583921D-02 Lambda=-1.15532548D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.343 Iteration 1 RMS(Cart)= 0.03478761 RMS(Int)= 0.00253750 Iteration 2 RMS(Cart)= 0.00313140 RMS(Int)= 0.00075136 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00075135 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54988 0.01453 0.00000 0.01469 0.01485 2.56473 R2 2.78048 -0.01978 0.00000 -0.03588 -0.03536 2.74512 R3 2.02201 0.01671 0.00000 0.01272 0.01272 2.03472 R4 2.84784 -0.04370 0.00000 -0.07314 -0.07356 2.77428 R5 2.02201 0.01875 0.00000 0.01551 0.01551 2.03752 R6 3.77945 -0.04696 0.00000 0.22326 0.22291 4.00236 R7 1.89656 0.08612 0.00000 0.04126 0.04126 1.93782 R8 1.93919 0.05998 0.00000 0.02871 0.02871 1.96790 R9 2.74150 0.01958 0.00000 -0.02392 -0.02418 2.71733 R10 1.95161 0.05478 0.00000 0.02507 0.02507 1.97668 R11 1.88524 0.09169 0.00000 0.04133 0.04133 1.92657 R12 3.77945 -0.05652 0.00000 0.00661 0.00699 3.78644 R13 1.94757 0.05595 0.00000 0.03126 0.03126 1.97883 R14 1.87980 0.09411 0.00000 0.04717 0.04717 1.92697 R15 1.89164 0.09169 0.00000 0.04520 0.04520 1.93685 R16 1.85379 0.10948 0.00000 0.05218 0.05218 1.90597 A1 1.95844 0.01420 0.00000 0.02674 0.02716 1.98560 A2 2.18027 -0.00512 0.00000 -0.01685 -0.01733 2.16295 A3 2.13090 -0.00739 0.00000 -0.00499 -0.00539 2.12551 A4 2.07051 -0.00268 0.00000 0.01279 0.01235 2.08287 A5 2.16074 0.00325 0.00000 -0.01641 -0.01620 2.14454 A6 2.04784 -0.00031 0.00000 0.00419 0.00439 2.05222 A7 1.69025 0.00673 0.00000 -0.01700 -0.01750 1.67274 A8 2.05539 -0.00337 0.00000 0.01704 0.01593 2.07132 A9 2.29371 -0.01390 0.00000 0.00732 0.00430 2.29801 A10 1.76109 -0.00124 0.00000 -0.02605 -0.02544 1.73565 A11 1.65758 0.00481 0.00000 -0.06380 -0.06362 1.59396 A12 1.84635 0.01225 0.00000 0.02334 0.02103 1.86738 A13 1.86485 0.00664 0.00000 -0.00427 -0.00481 1.86004 A14 1.62807 0.00037 0.00000 -0.06180 -0.06104 1.56703 A15 1.78929 -0.00267 0.00000 -0.04991 -0.04935 1.73994 A16 2.10444 -0.00849 0.00000 0.01682 0.01475 2.11919 A17 1.93099 0.00686 0.00000 0.04114 0.04009 1.97108 A18 2.07004 -0.00142 0.00000 0.01299 0.00876 2.07880 A19 1.83064 0.00130 0.00000 0.01434 0.01392 1.84456 A20 2.12145 -0.00397 0.00000 -0.00300 -0.00310 2.11836 A21 1.92903 0.00417 0.00000 0.02017 0.02049 1.94952 A22 1.62951 0.00192 0.00000 -0.00457 -0.00421 1.62530 A23 1.78971 -0.00109 0.00000 -0.02883 -0.02900 1.76071 A24 2.07461 -0.00171 0.00000 -0.00732 -0.00765 2.06696 A25 1.74216 0.00616 0.00000 0.00268 0.00301 1.74517 A26 2.11038 -0.00132 0.00000 0.00133 0.00109 2.11147 A27 2.11899 -0.01007 0.00000 0.00068 0.00056 2.11954 A28 1.76098 0.00321 0.00000 -0.00821 -0.00841 1.75257 A29 1.85415 -0.01003 0.00000 -0.02688 -0.02697 1.82718 A30 1.82267 0.01170 0.00000 0.01956 0.01943 1.84210 D1 0.53874 -0.01175 0.00000 -0.03954 -0.03967 0.49907 D2 -2.50295 -0.01479 0.00000 -0.04675 -0.04679 -2.54975 D3 -2.77675 -0.00159 0.00000 -0.00839 -0.00863 -2.78538 D4 0.46474 -0.00463 0.00000 -0.01560 -0.01575 0.44898 D5 -1.37178 0.01523 0.00000 -0.01164 -0.01171 -1.38350 D6 3.00721 0.00753 0.00000 -0.00394 -0.00389 3.00332 D7 0.65252 0.00225 0.00000 -0.04340 -0.04331 0.60921 D8 1.93806 0.00523 0.00000 -0.04029 -0.04054 1.89752 D9 0.03387 -0.00247 0.00000 -0.03259 -0.03272 0.00115 D10 -2.32081 -0.00775 0.00000 -0.07206 -0.07214 -2.39296 D11 0.76368 0.00296 0.00000 0.01042 0.01020 0.77388 D12 2.61669 0.00450 0.00000 -0.02507 -0.02554 2.59116 D13 -1.03128 -0.00541 0.00000 0.11146 0.11185 -0.91943 D14 -2.47133 0.00602 0.00000 0.01593 0.01572 -2.45561 D15 -0.61832 0.00756 0.00000 -0.01956 -0.02001 -0.63833 D16 2.01688 -0.00235 0.00000 0.11696 0.11738 2.13426 D17 -1.31227 0.00848 0.00000 0.03606 0.03583 -1.27645 D18 0.84056 0.00126 0.00000 0.02833 0.02755 0.86811 D19 2.93953 -0.00064 0.00000 0.01414 0.01472 2.95426 D20 2.87544 0.01037 0.00000 0.02968 0.02992 2.90535 D21 -1.25491 0.00314 0.00000 0.02194 0.02164 -1.23327 D22 0.84406 0.00125 0.00000 0.00776 0.00881 0.85287 D23 1.00530 -0.00316 0.00000 0.02415 0.02435 1.02965 D24 -3.12505 -0.01038 0.00000 0.01641 0.01608 -3.10897 D25 -1.02607 -0.01227 0.00000 0.00223 0.00324 -1.02283 D26 0.51037 -0.00478 0.00000 -0.04964 -0.04933 0.46103 D27 -1.29712 -0.00641 0.00000 -0.05266 -0.05244 -1.34956 D28 2.42752 -0.00364 0.00000 -0.06719 -0.06704 2.36049 D29 -1.31145 -0.00587 0.00000 0.02279 0.02355 -1.28789 D30 -3.11893 -0.00750 0.00000 0.01977 0.02045 -3.09849 D31 0.60571 -0.00473 0.00000 0.00525 0.00585 0.61156 D32 2.44522 -0.00125 0.00000 -0.09084 -0.09121 2.35401 D33 0.63773 -0.00288 0.00000 -0.09386 -0.09432 0.54341 D34 -1.92082 -0.00010 0.00000 -0.10839 -0.10891 -2.02973 D35 0.63148 -0.00560 0.00000 0.01258 0.01280 0.64428 D36 2.80186 -0.00375 0.00000 0.01216 0.01216 2.81402 D37 -1.58438 0.00710 0.00000 0.02220 0.02218 -1.56221 D38 2.79423 -0.00880 0.00000 0.01132 0.01146 2.80569 D39 -1.31857 -0.00696 0.00000 0.01090 0.01081 -1.30776 D40 0.57837 0.00390 0.00000 0.02094 0.02084 0.59920 D41 -1.38472 -0.01024 0.00000 -0.00341 -0.00302 -1.38774 D42 0.78567 -0.00839 0.00000 -0.00383 -0.00367 0.78200 D43 2.68261 0.00246 0.00000 0.00621 0.00635 2.68896 Item Value Threshold Converged? Maximum Force 0.109483 0.000450 NO RMS Force 0.027450 0.000300 NO Maximum Displacement 0.123901 0.001800 NO RMS Displacement 0.036276 0.001200 NO Predicted change in Energy=-1.878086D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796531 -2.510903 -0.339595 2 6 0 0.519135 -2.585899 -0.014971 3 6 0 1.398943 -1.448416 -0.310521 4 6 0 0.065709 0.042189 0.386846 5 6 0 -0.985180 0.141810 -0.589577 6 6 0 -1.070459 -1.651864 -1.478548 7 1 0 2.194213 -1.266947 0.310897 8 1 0 0.974652 -3.480231 0.378993 9 1 0 -0.064191 -0.495060 1.274898 10 1 0 0.690714 0.847613 0.381403 11 1 0 -0.841723 0.647561 -1.495204 12 1 0 -1.904761 0.183134 -0.150871 13 1 0 -2.006584 -1.608612 -1.893629 14 1 0 -1.560766 -3.126947 0.102879 15 1 0 1.571845 -0.916954 -1.189215 16 1 0 -0.427972 -1.584254 -2.253083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357196 0.000000 3 C 2.439227 1.468087 0.000000 4 C 2.790959 2.697017 2.117956 0.000000 5 C 2.671136 3.167575 2.879363 1.437947 0.000000 6 C 1.452652 2.353994 2.739274 2.764125 2.003699 7 H 3.303803 2.156783 1.025449 2.500028 3.592212 8 H 2.143142 1.078208 2.187173 3.637813 4.230633 9 H 2.684499 2.525003 2.358644 1.046014 2.174877 10 H 3.743176 3.460572 2.500419 1.019495 2.061451 11 H 3.363535 3.807662 3.288948 2.175320 1.047150 12 H 2.919182 3.682565 3.688076 2.047378 1.019706 13 H 2.166421 3.296013 3.758924 3.495727 2.409937 14 H 1.076730 2.152349 3.427570 3.573441 3.390511 15 H 2.978545 2.296176 1.041369 2.381673 2.831770 16 H 2.157765 2.628583 2.670134 3.139787 2.461103 6 7 8 9 10 6 C 0.000000 7 H 3.742774 0.000000 8 H 3.312984 2.527962 0.000000 9 H 3.151545 2.574004 3.285284 0.000000 10 H 3.578902 2.595543 4.337149 1.780726 0.000000 11 H 2.310834 4.017991 4.883697 3.095739 2.431057 12 H 2.413712 4.372363 4.689565 2.424967 2.731546 13 H 1.024936 4.756403 4.189933 3.879749 4.299329 14 H 2.217472 4.195561 2.574761 3.246566 4.576447 15 H 2.757821 1.661376 3.063708 2.987717 2.521295 16 H 1.008595 3.681104 3.534106 3.710165 3.755789 11 12 13 14 15 11 H 0.000000 12 H 1.775661 0.000000 13 H 2.570206 2.501585 0.000000 14 H 4.161466 3.337567 2.547575 0.000000 15 H 2.892516 3.791456 3.712108 4.045593 0.000000 16 H 2.393025 3.118310 1.619202 3.035404 2.361434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853117 0.993694 -0.480687 2 6 0 1.491453 -0.171783 -0.204694 3 6 0 0.796085 -1.206805 0.570208 4 6 0 -1.043739 -1.053553 -0.467723 5 6 0 -1.652608 0.178113 -0.043498 6 6 0 -0.138877 1.367325 0.512563 7 1 0 1.013558 -2.191243 0.382767 8 1 0 2.524820 -0.347175 -0.457526 9 1 0 -0.531950 -1.123915 -1.377265 10 1 0 -1.517375 -1.878118 -0.100120 11 1 0 -2.131787 0.258183 0.884133 12 1 0 -2.030259 0.703126 -0.831877 13 1 0 -0.600064 2.282039 0.479422 14 1 0 1.136021 1.659648 -1.278069 15 1 0 0.308076 -1.172630 1.489517 16 1 0 -0.003633 1.168140 1.492001 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5972759 3.8051368 2.5705816 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.3721446457 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998550 -0.000593 -0.008990 -0.053075 Ang= -6.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.176170483839 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0082 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 0.015907539 0.001586422 -0.043770006 2 6 0.026400618 0.031158709 -0.018456165 3 6 -0.090477165 -0.002638786 0.031685578 4 6 0.011739807 -0.054239795 -0.056881423 5 6 0.045243871 -0.078942249 -0.012048170 6 6 -0.018229986 0.037490036 0.109830918 7 1 0.048398316 -0.001373960 0.042736473 8 1 0.003389507 -0.005530850 0.021765425 9 1 -0.013581740 -0.013422938 0.037443888 10 1 0.047042939 0.048246173 0.005057746 11 1 0.008517616 0.029303198 -0.029725823 12 1 -0.066227205 0.001014036 0.020433053 13 1 -0.066964894 -0.000789492 -0.013776113 14 1 -0.009529061 -0.007225020 0.003816154 15 1 -0.006115750 0.008465839 -0.048446466 16 1 0.064485590 0.006898678 -0.049665070 ------------------------------------------------------------------- Cartesian Forces: Max 0.109830918 RMS 0.039135673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079680012 RMS 0.020536470 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03466 0.00243 0.00246 0.00920 0.01031 Eigenvalues --- 0.01632 0.01858 0.02717 0.03518 0.03620 Eigenvalues --- 0.03751 0.04441 0.04568 0.04846 0.04966 Eigenvalues --- 0.05294 0.05610 0.05766 0.06364 0.07095 Eigenvalues --- 0.07373 0.08375 0.08777 0.10185 0.10545 Eigenvalues --- 0.12149 0.16516 0.18900 0.34569 0.40250 Eigenvalues --- 0.41006 0.43022 0.45166 0.47838 0.48101 Eigenvalues --- 0.49174 0.53657 0.55126 0.56026 0.57924 Eigenvalues --- 0.60335 0.76083 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D13 D16 1 0.57674 0.50339 -0.23375 0.22170 0.21718 D30 D10 D28 D32 D7 1 0.15982 -0.14716 -0.14651 -0.14070 -0.13936 RFO step: Lambda0=3.524855341D-02 Lambda=-7.89223655D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.483 Iteration 1 RMS(Cart)= 0.03592110 RMS(Int)= 0.00146584 Iteration 2 RMS(Cart)= 0.00135749 RMS(Int)= 0.00069761 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00069761 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56473 0.01211 0.00000 0.02185 0.02226 2.58699 R2 2.74512 -0.01590 0.00000 -0.05702 -0.05664 2.68847 R3 2.03472 0.01247 0.00000 0.01594 0.01594 2.05067 R4 2.77428 -0.03138 0.00000 -0.07569 -0.07584 2.69844 R5 2.03752 0.01397 0.00000 0.01712 0.01712 2.05464 R6 4.00236 -0.04031 0.00000 0.11849 0.11784 4.12020 R7 1.93782 0.06319 0.00000 0.04929 0.04929 1.98711 R8 1.96790 0.04418 0.00000 0.03606 0.03606 2.00397 R9 2.71733 0.01255 0.00000 -0.03678 -0.03710 2.68023 R10 1.97668 0.04037 0.00000 0.03314 0.03314 2.00982 R11 1.92657 0.06693 0.00000 0.05004 0.05004 1.97661 R12 3.78644 -0.04691 0.00000 0.14606 0.14653 3.93297 R13 1.97883 0.04103 0.00000 0.03252 0.03252 2.01135 R14 1.92697 0.06856 0.00000 0.05082 0.05082 1.97778 R15 1.93685 0.06671 0.00000 0.04781 0.04781 1.98466 R16 1.90597 0.07968 0.00000 0.05686 0.05686 1.96283 A1 1.98560 0.01136 0.00000 0.03911 0.03877 2.02437 A2 2.16295 -0.00427 0.00000 -0.02701 -0.02752 2.13543 A3 2.12551 -0.00578 0.00000 -0.00567 -0.00599 2.11952 A4 2.08287 -0.00221 0.00000 0.01399 0.01371 2.09657 A5 2.14454 0.00206 0.00000 -0.02132 -0.02124 2.12330 A6 2.05222 0.00040 0.00000 0.00877 0.00880 2.06102 A7 1.67274 0.00527 0.00000 -0.00134 -0.00184 1.67090 A8 2.07132 -0.00221 0.00000 0.00951 0.00964 2.08096 A9 2.29801 -0.01144 0.00000 -0.01904 -0.02020 2.27781 A10 1.73565 -0.00015 0.00000 -0.00909 -0.00882 1.72683 A11 1.59396 0.00316 0.00000 -0.04537 -0.04592 1.54804 A12 1.86738 0.01068 0.00000 0.02759 0.02702 1.89440 A13 1.86004 0.00537 0.00000 0.00665 0.00579 1.86583 A14 1.56703 0.00066 0.00000 -0.03421 -0.03360 1.53343 A15 1.73994 -0.00270 0.00000 -0.05506 -0.05458 1.68537 A16 2.11919 -0.00692 0.00000 0.00131 0.00037 2.11957 A17 1.97108 0.00628 0.00000 0.04315 0.04301 2.01409 A18 2.07880 -0.00138 0.00000 -0.00515 -0.00763 2.07117 A19 1.84456 0.00206 0.00000 0.00874 0.00858 1.85314 A20 2.11836 -0.00395 0.00000 0.00692 0.00643 2.12479 A21 1.94952 0.00401 0.00000 0.04244 0.04174 1.99126 A22 1.62530 0.00185 0.00000 -0.03661 -0.03629 1.58901 A23 1.76071 -0.00172 0.00000 -0.05880 -0.05863 1.70208 A24 2.06696 -0.00154 0.00000 -0.00205 -0.00489 2.06207 A25 1.74517 0.00554 0.00000 -0.02133 -0.02145 1.72372 A26 2.11147 -0.00141 0.00000 0.01461 0.01353 2.12500 A27 2.11954 -0.00828 0.00000 0.01279 0.01027 2.12982 A28 1.75257 0.00302 0.00000 -0.02354 -0.02371 1.72885 A29 1.82718 -0.00937 0.00000 -0.05870 -0.05821 1.76897 A30 1.84210 0.01006 0.00000 0.04118 0.03944 1.88154 D1 0.49907 -0.01100 0.00000 -0.04022 -0.04081 0.45826 D2 -2.54975 -0.01424 0.00000 -0.05949 -0.05955 -2.60930 D3 -2.78538 -0.00127 0.00000 0.00989 0.00884 -2.77654 D4 0.44898 -0.00451 0.00000 -0.00938 -0.00990 0.43908 D5 -1.38350 0.01405 0.00000 0.03015 0.02962 -1.35388 D6 3.00332 0.00704 0.00000 0.06820 0.06861 3.07192 D7 0.60921 0.00251 0.00000 -0.05392 -0.05451 0.55470 D8 1.89752 0.00446 0.00000 -0.01668 -0.01751 1.88001 D9 0.00115 -0.00255 0.00000 0.02137 0.02147 0.02262 D10 -2.39296 -0.00708 0.00000 -0.10075 -0.10164 -2.49460 D11 0.77388 0.00240 0.00000 0.04076 0.04073 0.81461 D12 2.59116 0.00480 0.00000 0.03169 0.03165 2.62281 D13 -0.91943 -0.00425 0.00000 0.10752 0.10748 -0.81195 D14 -2.45561 0.00557 0.00000 0.05740 0.05720 -2.39841 D15 -0.63833 0.00797 0.00000 0.04833 0.04813 -0.59021 D16 2.13426 -0.00108 0.00000 0.12416 0.12395 2.25822 D17 -1.27645 0.00757 0.00000 0.02529 0.02576 -1.25069 D18 0.86811 0.00147 0.00000 0.01589 0.01557 0.88368 D19 2.95426 -0.00006 0.00000 -0.00109 -0.00031 2.95394 D20 2.90535 0.00856 0.00000 0.01774 0.01811 2.92347 D21 -1.23327 0.00246 0.00000 0.00834 0.00793 -1.22534 D22 0.85287 0.00093 0.00000 -0.00863 -0.00796 0.84492 D23 1.02965 -0.00286 0.00000 -0.00137 -0.00102 1.02863 D24 -3.10897 -0.00896 0.00000 -0.01077 -0.01121 -3.12018 D25 -1.02283 -0.01049 0.00000 -0.02774 -0.02709 -1.04992 D26 0.46103 -0.00395 0.00000 -0.03960 -0.03921 0.42182 D27 -1.34956 -0.00597 0.00000 -0.00293 -0.00257 -1.35212 D28 2.36049 -0.00315 0.00000 -0.08494 -0.08509 2.27539 D29 -1.28789 -0.00553 0.00000 -0.00212 -0.00158 -1.28948 D30 -3.09849 -0.00755 0.00000 0.03455 0.03506 -3.06342 D31 0.61156 -0.00472 0.00000 -0.04747 -0.04746 0.56409 D32 2.35401 -0.00135 0.00000 -0.08116 -0.08117 2.27284 D33 0.54341 -0.00337 0.00000 -0.04450 -0.04453 0.49889 D34 -2.02973 -0.00054 0.00000 -0.12651 -0.12705 -2.15678 D35 0.64428 -0.00422 0.00000 0.00131 0.00135 0.64562 D36 2.81402 -0.00281 0.00000 0.00168 0.00134 2.81536 D37 -1.56221 0.00633 0.00000 0.02100 0.02041 -1.54180 D38 2.80569 -0.00723 0.00000 -0.00279 -0.00312 2.80256 D39 -1.30776 -0.00581 0.00000 -0.00242 -0.00314 -1.31089 D40 0.59920 0.00332 0.00000 0.01690 0.01594 0.61514 D41 -1.38774 -0.00865 0.00000 -0.02430 -0.02333 -1.41108 D42 0.78200 -0.00724 0.00000 -0.02393 -0.02335 0.75866 D43 2.68896 0.00190 0.00000 -0.00461 -0.00427 2.68469 Item Value Threshold Converged? Maximum Force 0.079680 0.000450 NO RMS Force 0.020536 0.000300 NO Maximum Displacement 0.121190 0.001800 NO RMS Displacement 0.035524 0.001200 NO Predicted change in Energy=-1.677875D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.783100 -2.514342 -0.386245 2 6 0 0.533260 -2.573383 -0.015017 3 6 0 1.409790 -1.484617 -0.307133 4 6 0 0.057742 0.076938 0.390927 5 6 0 -0.993727 0.165995 -0.556753 6 6 0 -1.079037 -1.685284 -1.503875 7 1 0 2.222947 -1.294369 0.331852 8 1 0 0.957565 -3.463452 0.443124 9 1 0 -0.052936 -0.477159 1.291963 10 1 0 0.753082 0.857869 0.364260 11 1 0 -0.865303 0.659767 -1.490863 12 1 0 -1.951477 0.148449 -0.135122 13 1 0 -2.048078 -1.621869 -1.903797 14 1 0 -1.546287 -3.128194 0.080997 15 1 0 1.547353 -0.931942 -1.201665 16 1 0 -0.404747 -1.548187 -2.281953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368978 0.000000 3 C 2.423914 1.427953 0.000000 4 C 2.832975 2.723070 2.180316 0.000000 5 C 2.694001 3.182665 2.926384 1.418315 0.000000 6 C 1.422678 2.367472 2.768885 2.826300 2.081238 7 H 3.322698 2.147380 1.051533 2.563609 3.642701 8 H 2.149088 1.087267 2.164065 3.653323 4.240304 9 H 2.738547 2.538893 2.389905 1.063550 2.171747 10 H 3.780863 3.459142 2.523742 1.045975 2.092438 11 H 3.361831 3.819341 3.343000 2.175508 1.064361 12 H 2.918669 3.687372 3.740937 2.078173 1.046597 13 H 2.167866 3.337091 3.811171 3.547701 2.474397 14 H 1.085165 2.154426 3.404465 3.597476 3.400548 15 H 2.932561 2.265138 1.060453 2.402734 2.842264 16 H 2.161091 2.658925 2.682629 3.162154 2.502325 6 7 8 9 10 6 C 0.000000 7 H 3.798133 0.000000 8 H 3.331731 2.513662 0.000000 9 H 3.213901 2.601786 3.264902 0.000000 10 H 3.648866 2.606469 4.326875 1.814552 0.000000 11 H 2.354807 4.083899 4.905516 3.113946 2.469797 12 H 2.448921 4.441352 4.673620 2.456097 2.840299 13 H 1.050237 4.831878 4.234779 3.937491 4.374892 14 H 2.193657 4.199163 2.552021 3.274831 4.610427 15 H 2.748961 1.714483 3.075991 2.997655 2.507271 16 H 1.038686 3.714993 3.598635 3.747499 3.759271 11 12 13 14 15 11 H 0.000000 12 H 1.810870 0.000000 13 H 2.602947 2.504310 0.000000 14 H 4.157299 3.308667 2.541696 0.000000 15 H 2.904838 3.813997 3.727749 4.004917 0.000000 16 H 2.390188 3.143220 1.687888 3.063179 2.314622 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.855631 0.992787 -0.466204 2 6 0 1.481028 -0.200115 -0.221325 3 6 0 0.835518 -1.198662 0.569415 4 6 0 -1.091840 -1.064510 -0.441065 5 6 0 -1.675754 0.168546 -0.053463 6 6 0 -0.098779 1.407014 0.504120 7 1 0 1.045295 -2.212827 0.387252 8 1 0 2.497036 -0.391395 -0.557908 9 1 0 -0.570801 -1.166222 -1.362646 10 1 0 -1.514213 -1.917123 -0.006651 11 1 0 -2.137060 0.295294 0.897324 12 1 0 -2.026640 0.745192 -0.853290 13 1 0 -0.586284 2.334956 0.438839 14 1 0 1.129658 1.631805 -1.299361 15 1 0 0.327372 -1.120735 1.496926 16 1 0 0.000814 1.170694 1.510649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5303398 3.7426428 2.5145789 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6886743964 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.006110 -0.006373 0.002848 Ang= 1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.157233802142 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0073 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 0.003592449 -0.001366366 -0.041556079 2 6 0.026786616 0.020257057 -0.013118256 3 6 -0.052080337 -0.001710345 0.022526437 4 6 -0.002708746 -0.027923203 -0.042113035 5 6 0.036429038 -0.044575585 0.003901726 6 6 -0.015399832 0.013625033 0.068216627 7 1 0.031810408 -0.003686625 0.025339273 8 1 -0.000320582 -0.000692541 0.019565459 9 1 -0.009333119 -0.005865101 0.024744536 10 1 0.034009804 0.024957173 0.000955593 11 1 0.004687592 0.020171408 -0.017555936 12 1 -0.042107304 -0.005590387 0.009049712 13 1 -0.042302367 0.000065629 -0.005660989 14 1 -0.006004991 -0.003634852 0.003509758 15 1 -0.009300271 0.006172165 -0.030046331 16 1 0.042241641 0.009796542 -0.027758496 ------------------------------------------------------------------- Cartesian Forces: Max 0.068216627 RMS 0.024991797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049509182 RMS 0.013090238 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06899 0.00242 0.00275 0.01007 0.01131 Eigenvalues --- 0.01682 0.01916 0.02705 0.03509 0.03610 Eigenvalues --- 0.03745 0.04454 0.04563 0.04848 0.05000 Eigenvalues --- 0.05304 0.05601 0.05774 0.06396 0.07094 Eigenvalues --- 0.07369 0.08393 0.08903 0.10148 0.10529 Eigenvalues --- 0.12088 0.16465 0.18793 0.34488 0.40151 Eigenvalues --- 0.40783 0.42732 0.44481 0.47830 0.48101 Eigenvalues --- 0.49020 0.53660 0.55032 0.56028 0.57990 Eigenvalues --- 0.60212 0.75765 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D13 D16 1 0.60161 0.50487 -0.22692 0.19504 0.19111 D10 D30 D28 D7 R9 1 -0.14648 0.14298 -0.13909 -0.13875 -0.13401 RFO step: Lambda0=5.143635223D-03 Lambda=-4.64126876D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.819 Iteration 1 RMS(Cart)= 0.04739869 RMS(Int)= 0.00225758 Iteration 2 RMS(Cart)= 0.00241045 RMS(Int)= 0.00069091 Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.00069089 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58699 0.01622 0.00000 0.04118 0.04165 2.62865 R2 2.68847 -0.01579 0.00000 -0.07338 -0.07348 2.61499 R3 2.05067 0.00779 0.00000 0.01821 0.01821 2.06887 R4 2.69844 -0.02115 0.00000 -0.07998 -0.07974 2.61870 R5 2.05464 0.00869 0.00000 0.01841 0.01841 2.07305 R6 4.12020 -0.02348 0.00000 0.00260 0.00160 4.12180 R7 1.98711 0.03933 0.00000 0.05896 0.05896 2.04607 R8 2.00397 0.02736 0.00000 0.04553 0.04553 2.04950 R9 2.68023 -0.00091 0.00000 -0.05523 -0.05534 2.62488 R10 2.00982 0.02499 0.00000 0.04320 0.04320 2.05302 R11 1.97661 0.04122 0.00000 0.06130 0.06130 2.03791 R12 3.93297 -0.02644 0.00000 0.07592 0.07662 4.00959 R13 2.01135 0.02533 0.00000 0.04179 0.04179 2.05314 R14 1.97778 0.04227 0.00000 0.06161 0.06161 2.03939 R15 1.98466 0.04119 0.00000 0.05733 0.05733 2.04200 R16 1.96283 0.04951 0.00000 0.06993 0.06993 2.03276 A1 2.02437 0.00768 0.00000 0.04933 0.04764 2.07201 A2 2.13543 -0.00319 0.00000 -0.03621 -0.03700 2.09843 A3 2.11952 -0.00375 0.00000 -0.00605 -0.00681 2.11271 A4 2.09657 -0.00190 0.00000 0.01316 0.01262 2.10920 A5 2.12330 0.00100 0.00000 -0.02906 -0.02921 2.09409 A6 2.06102 0.00110 0.00000 0.01870 0.01852 2.07954 A7 1.67090 0.00366 0.00000 0.01674 0.01596 1.68686 A8 2.08096 -0.00126 0.00000 0.00762 0.00740 2.08836 A9 2.27781 -0.00849 0.00000 -0.05985 -0.05992 2.21788 A10 1.72683 0.00136 0.00000 0.02363 0.02424 1.75108 A11 1.54804 0.00085 0.00000 -0.02664 -0.02710 1.52094 A12 1.89440 0.00810 0.00000 0.04830 0.04843 1.94283 A13 1.86583 0.00426 0.00000 0.01306 0.01154 1.87737 A14 1.53343 0.00079 0.00000 0.00567 0.00632 1.53975 A15 1.68537 -0.00360 0.00000 -0.06134 -0.06032 1.62505 A16 2.11957 -0.00489 0.00000 -0.01725 -0.01750 2.10207 A17 2.01409 0.00526 0.00000 0.05442 0.05470 2.06879 A18 2.07117 -0.00127 0.00000 -0.02271 -0.02331 2.04786 A19 1.85314 0.00325 0.00000 0.02760 0.02716 1.88030 A20 2.12479 -0.00334 0.00000 -0.01306 -0.01272 2.11207 A21 1.99126 0.00392 0.00000 0.05522 0.05514 2.04640 A22 1.58901 0.00083 0.00000 -0.01158 -0.01146 1.57756 A23 1.70208 -0.00331 0.00000 -0.06991 -0.06968 1.63240 A24 2.06207 -0.00117 0.00000 -0.01969 -0.02122 2.04086 A25 1.72372 0.00325 0.00000 -0.00343 -0.00458 1.71914 A26 2.12500 -0.00100 0.00000 0.00406 0.00402 2.12902 A27 2.12982 -0.00531 0.00000 -0.00568 -0.00848 2.12133 A28 1.72885 0.00269 0.00000 -0.00130 -0.00147 1.72738 A29 1.76897 -0.00866 0.00000 -0.08811 -0.08776 1.68121 A30 1.88154 0.00770 0.00000 0.05294 0.05188 1.93342 D1 0.45826 -0.00912 0.00000 -0.07577 -0.07687 0.38139 D2 -2.60930 -0.01250 0.00000 -0.12185 -0.12199 -2.73129 D3 -2.77654 -0.00038 0.00000 0.00926 0.00736 -2.76918 D4 0.43908 -0.00375 0.00000 -0.03682 -0.03775 0.40133 D5 -1.35388 0.01196 0.00000 0.08616 0.08556 -1.26831 D6 3.07192 0.00676 0.00000 0.08874 0.08917 -3.12209 D7 0.55470 0.00152 0.00000 -0.02775 -0.02788 0.52682 D8 1.88001 0.00327 0.00000 0.00376 0.00233 1.88233 D9 0.02262 -0.00193 0.00000 0.00634 0.00593 0.02856 D10 -2.49460 -0.00716 0.00000 -0.11015 -0.11112 -2.60571 D11 0.81461 0.00156 0.00000 0.04690 0.04572 0.86033 D12 2.62281 0.00505 0.00000 0.08642 0.08598 2.70879 D13 -0.81195 -0.00146 0.00000 0.07662 0.07628 -0.73568 D14 -2.39841 0.00482 0.00000 0.08936 0.08847 -2.30993 D15 -0.59021 0.00831 0.00000 0.12888 0.12873 -0.46148 D16 2.25822 0.00179 0.00000 0.11907 0.11902 2.37724 D17 -1.25069 0.00585 0.00000 0.04609 0.04657 -1.20412 D18 0.88368 0.00158 0.00000 0.03171 0.03199 0.91567 D19 2.95394 0.00032 0.00000 0.00823 0.00870 2.96265 D20 2.92347 0.00597 0.00000 0.02916 0.02906 2.95253 D21 -1.22534 0.00171 0.00000 0.01478 0.01448 -1.21086 D22 0.84492 0.00045 0.00000 -0.00870 -0.00881 0.83611 D23 1.02863 -0.00240 0.00000 -0.01622 -0.01609 1.01254 D24 -3.12018 -0.00666 0.00000 -0.03060 -0.03068 3.13233 D25 -1.04992 -0.00792 0.00000 -0.05408 -0.05396 -1.10388 D26 0.42182 -0.00292 0.00000 -0.04026 -0.04076 0.38106 D27 -1.35212 -0.00479 0.00000 -0.03934 -0.03950 -1.39162 D28 2.27539 -0.00334 0.00000 -0.08354 -0.08384 2.19155 D29 -1.28948 -0.00479 0.00000 -0.04910 -0.04905 -1.33853 D30 -3.06342 -0.00666 0.00000 -0.04818 -0.04779 -3.11121 D31 0.56409 -0.00521 0.00000 -0.09239 -0.09213 0.47196 D32 2.27284 -0.00236 0.00000 -0.08138 -0.08185 2.19099 D33 0.49889 -0.00423 0.00000 -0.08046 -0.08059 0.41830 D34 -2.15678 -0.00278 0.00000 -0.12466 -0.12493 -2.28171 D35 0.64562 -0.00242 0.00000 -0.00655 -0.00688 0.63874 D36 2.81536 -0.00171 0.00000 -0.00368 -0.00443 2.81092 D37 -1.54180 0.00499 0.00000 0.02995 0.02885 -1.51294 D38 2.80256 -0.00497 0.00000 -0.01869 -0.01889 2.78367 D39 -1.31089 -0.00426 0.00000 -0.01581 -0.01644 -1.32733 D40 0.61514 0.00243 0.00000 0.01781 0.01685 0.63199 D41 -1.41108 -0.00633 0.00000 -0.04697 -0.04614 -1.45722 D42 0.75866 -0.00562 0.00000 -0.04410 -0.04369 0.71497 D43 2.68469 0.00107 0.00000 -0.01047 -0.01040 2.67429 Item Value Threshold Converged? Maximum Force 0.049509 0.000450 NO RMS Force 0.013090 0.000300 NO Maximum Displacement 0.166759 0.001800 NO RMS Displacement 0.047052 0.001200 NO Predicted change in Energy=-2.478509D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770184 -2.527599 -0.456705 2 6 0 0.548633 -2.549167 -0.014902 3 6 0 1.405731 -1.494211 -0.284680 4 6 0 0.066796 0.094913 0.378191 5 6 0 -0.984632 0.161981 -0.527016 6 6 0 -1.101292 -1.708528 -1.521778 7 1 0 2.255044 -1.315051 0.362528 8 1 0 0.929602 -3.420877 0.531369 9 1 0 -0.048287 -0.439875 1.316831 10 1 0 0.838576 0.846447 0.327867 11 1 0 -0.870857 0.670284 -1.480487 12 1 0 -1.984953 0.087981 -0.128835 13 1 0 -2.112357 -1.637395 -1.896392 14 1 0 -1.524345 -3.155730 0.028349 15 1 0 1.500176 -0.950901 -1.218561 16 1 0 -0.390606 -1.476053 -2.295080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391019 0.000000 3 C 2.414972 1.385759 0.000000 4 C 2.876657 2.716219 2.181161 0.000000 5 C 2.699031 3.156498 2.918138 1.389028 0.000000 6 C 1.383795 2.387384 2.803838 2.868225 2.121783 7 H 3.360569 2.139470 1.082733 2.603205 3.669934 8 H 2.159516 1.097009 2.145850 3.623352 4.197778 9 H 2.832871 2.564944 2.406373 1.086410 2.153774 10 H 3.819404 3.425164 2.485067 1.078416 2.126830 11 H 3.359274 3.811529 3.361227 2.159845 1.086473 12 H 2.902485 3.658769 3.744911 2.113480 1.079198 13 H 2.160229 3.384110 3.872346 3.594903 2.526798 14 H 1.094799 2.160331 3.382895 3.636042 3.406894 15 H 2.867217 2.215554 1.084546 2.387032 2.809093 16 H 2.151616 2.689415 2.696083 3.134251 2.482352 6 7 8 9 10 6 C 0.000000 7 H 3.869164 0.000000 8 H 3.357392 2.493954 0.000000 9 H 3.282682 2.642340 3.234129 0.000000 10 H 3.702995 2.584504 4.273143 1.849108 0.000000 11 H 2.390304 4.136366 4.901716 3.119946 2.494662 12 H 2.438974 4.493052 4.608968 2.473713 2.959081 13 H 1.080578 4.927557 4.281162 4.002404 4.452505 14 H 2.162467 4.217056 2.518966 3.348851 4.657309 15 H 2.726458 1.789490 3.080356 3.014481 2.461628 16 H 1.075693 3.753434 3.676153 3.773162 3.712781 11 12 13 14 15 11 H 0.000000 12 H 1.845874 0.000000 13 H 2.653240 2.473340 0.000000 14 H 4.164375 3.280020 2.521057 0.000000 15 H 2.884206 3.796433 3.739134 3.945096 0.000000 16 H 2.345414 3.111393 1.774658 3.083019 2.238243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.881034 0.999415 -0.422537 2 6 0 1.459229 -0.249594 -0.221038 3 6 0 0.825935 -1.209350 0.552354 4 6 0 -1.125958 -1.061405 -0.409774 5 6 0 -1.665305 0.174325 -0.075898 6 6 0 -0.063682 1.448717 0.483294 7 1 0 1.043577 -2.257448 0.389774 8 1 0 2.441312 -0.475445 -0.654548 9 1 0 -0.628382 -1.204880 -1.364824 10 1 0 -1.503623 -1.939950 0.088732 11 1 0 -2.140108 0.335920 0.887882 12 1 0 -1.977810 0.812762 -0.887937 13 1 0 -0.558935 2.402199 0.368207 14 1 0 1.178965 1.613081 -1.278829 15 1 0 0.312532 -1.054928 1.495122 16 1 0 -0.035043 1.156045 1.518010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4677755 3.7831983 2.4846054 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4230482079 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.004376 -0.000655 0.008299 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.131305759308 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0061 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 0.001329101 -0.009531823 -0.021450357 2 6 0.011940579 0.000742453 -0.005614305 3 6 -0.008563981 0.003189390 0.008016691 4 6 -0.005676421 -0.005101997 -0.014353430 5 6 0.015857734 -0.009108959 0.006444446 6 6 -0.012104264 0.001104257 0.016549932 7 1 0.013017185 -0.004167950 0.007156892 8 1 -0.003589902 0.003673114 0.014312318 9 1 -0.004200651 0.002100831 0.010692998 10 1 0.016146531 0.004080295 -0.001853290 11 1 0.000609074 0.009825410 -0.004875231 12 1 -0.015814179 -0.007677838 -0.000081246 13 1 -0.016028898 -0.000027677 0.000332333 14 1 -0.002028948 -0.000771889 0.002630809 15 1 -0.008026097 0.003202240 -0.010136610 16 1 0.017133138 0.008470143 -0.007771950 ------------------------------------------------------------------- Cartesian Forces: Max 0.021450357 RMS 0.009270258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018737174 RMS 0.005171848 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07763 0.00251 0.00361 0.01008 0.01280 Eigenvalues --- 0.01703 0.02239 0.02670 0.03507 0.03616 Eigenvalues --- 0.03734 0.04402 0.04553 0.04844 0.04986 Eigenvalues --- 0.05287 0.05593 0.05736 0.06435 0.07109 Eigenvalues --- 0.07262 0.08350 0.09003 0.10044 0.10494 Eigenvalues --- 0.11964 0.16334 0.18673 0.34682 0.40170 Eigenvalues --- 0.40801 0.42719 0.44219 0.47829 0.48085 Eigenvalues --- 0.48996 0.53625 0.54655 0.56020 0.57568 Eigenvalues --- 0.59837 0.75404 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D16 D13 1 -0.59618 -0.50604 0.23651 -0.19521 -0.19242 D10 D28 D7 R9 D32 1 0.15957 0.14234 0.14072 0.13695 0.13458 RFO step: Lambda0=1.316502098D-04 Lambda=-1.72197267D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05228471 RMS(Int)= 0.00234013 Iteration 2 RMS(Cart)= 0.00254020 RMS(Int)= 0.00061095 Iteration 3 RMS(Cart)= 0.00000609 RMS(Int)= 0.00061093 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62865 0.01125 0.00000 0.01570 0.01558 2.64422 R2 2.61499 -0.00039 0.00000 0.00258 0.00226 2.61726 R3 2.06887 0.00301 0.00000 0.00821 0.00821 2.07708 R4 2.61870 -0.00064 0.00000 0.01147 0.01168 2.63038 R5 2.07305 0.00296 0.00000 0.00601 0.00601 2.07905 R6 4.12180 -0.00418 0.00000 -0.12127 -0.12109 4.00071 R7 2.04607 0.01380 0.00000 0.02833 0.02833 2.07440 R8 2.04950 0.00963 0.00000 0.02452 0.02452 2.07401 R9 2.62488 -0.00009 0.00000 -0.00468 -0.00451 2.62037 R10 2.05302 0.00865 0.00000 0.02304 0.02304 2.07605 R11 2.03791 0.01449 0.00000 0.03341 0.03341 2.07132 R12 4.00959 -0.00403 0.00000 -0.06519 -0.06534 3.94425 R13 2.05314 0.00894 0.00000 0.02353 0.02353 2.07667 R14 2.03939 0.01515 0.00000 0.03351 0.03351 2.07289 R15 2.04200 0.01488 0.00000 0.03038 0.03038 2.07238 R16 2.03276 0.01874 0.00000 0.03988 0.03988 2.07264 A1 2.07201 0.00355 0.00000 0.02558 0.02340 2.09541 A2 2.09843 -0.00231 0.00000 -0.01478 -0.01527 2.08316 A3 2.11271 -0.00120 0.00000 -0.01013 -0.01060 2.10211 A4 2.10920 -0.00131 0.00000 -0.00220 -0.00395 2.10524 A5 2.09409 -0.00002 0.00000 -0.00824 -0.00874 2.08534 A6 2.07954 0.00140 0.00000 0.01243 0.01189 2.09144 A7 1.68686 0.00179 0.00000 0.02164 0.02153 1.70839 A8 2.08836 -0.00032 0.00000 -0.00191 -0.00360 2.08476 A9 2.21788 -0.00439 0.00000 -0.06623 -0.06722 2.15067 A10 1.75108 0.00151 0.00000 0.04089 0.04124 1.79232 A11 1.52094 -0.00077 0.00000 0.01735 0.01863 1.53957 A12 1.94283 0.00395 0.00000 0.04532 0.04353 1.98636 A13 1.87737 0.00213 0.00000 0.00806 0.00787 1.88523 A14 1.53975 0.00093 0.00000 0.06198 0.06212 1.60187 A15 1.62505 -0.00336 0.00000 -0.03812 -0.03755 1.58750 A16 2.10207 -0.00210 0.00000 -0.01907 -0.01995 2.08212 A17 2.06879 0.00323 0.00000 0.02585 0.02571 2.09450 A18 2.04786 -0.00118 0.00000 -0.02048 -0.02000 2.02786 A19 1.88030 0.00282 0.00000 0.02956 0.02884 1.90914 A20 2.11207 -0.00150 0.00000 -0.02690 -0.02743 2.08464 A21 2.04640 0.00268 0.00000 0.03382 0.03391 2.08031 A22 1.57756 -0.00012 0.00000 0.03394 0.03447 1.61202 A23 1.63240 -0.00359 0.00000 -0.04292 -0.04255 1.58986 A24 2.04086 -0.00097 0.00000 -0.01807 -0.01776 2.02310 A25 1.71914 0.00148 0.00000 0.02558 0.02461 1.74375 A26 2.12902 -0.00063 0.00000 -0.02166 -0.02196 2.10706 A27 2.12133 -0.00183 0.00000 -0.01452 -0.01465 2.10668 A28 1.72738 0.00153 0.00000 0.03028 0.03127 1.75865 A29 1.68121 -0.00665 0.00000 -0.07483 -0.07478 1.60643 A30 1.93342 0.00405 0.00000 0.04380 0.04436 1.97778 D1 0.38139 -0.00622 0.00000 -0.10279 -0.10295 0.27844 D2 -2.73129 -0.00915 0.00000 -0.18391 -0.18369 -2.91498 D3 -2.76918 -0.00011 0.00000 -0.01830 -0.01836 -2.78754 D4 0.40133 -0.00304 0.00000 -0.09941 -0.09911 0.30222 D5 -1.26831 0.00763 0.00000 0.10205 0.10245 -1.16587 D6 -3.12209 0.00494 0.00000 0.05447 0.05508 -3.06702 D7 0.52682 0.00004 0.00000 0.02426 0.02443 0.55126 D8 1.88233 0.00148 0.00000 0.01685 0.01695 1.89928 D9 0.02856 -0.00121 0.00000 -0.03073 -0.03042 -0.00186 D10 -2.60571 -0.00612 0.00000 -0.06093 -0.06106 -2.66677 D11 0.86033 0.00100 0.00000 0.04628 0.04529 0.90563 D12 2.70879 0.00382 0.00000 0.10773 0.10701 2.81580 D13 -0.73568 0.00121 0.00000 0.01698 0.01747 -0.71821 D14 -2.30993 0.00388 0.00000 0.12639 0.12598 -2.18395 D15 -0.46148 0.00670 0.00000 0.18785 0.18770 -0.27378 D16 2.37724 0.00409 0.00000 0.09709 0.09815 2.47539 D17 -1.20412 0.00311 0.00000 0.03457 0.03446 -1.16965 D18 0.91567 0.00155 0.00000 0.03743 0.03809 0.95376 D19 2.96265 0.00043 0.00000 0.01998 0.01986 2.98251 D20 2.95253 0.00255 0.00000 0.02012 0.01983 2.97236 D21 -1.21086 0.00099 0.00000 0.02298 0.02346 -1.18741 D22 0.83611 -0.00012 0.00000 0.00553 0.00523 0.84134 D23 1.01254 -0.00135 0.00000 -0.02971 -0.03012 0.98242 D24 3.13233 -0.00291 0.00000 -0.02684 -0.02650 3.10583 D25 -1.10388 -0.00403 0.00000 -0.04430 -0.04473 -1.14861 D26 0.38106 -0.00177 0.00000 -0.02891 -0.02988 0.35118 D27 -1.39162 -0.00286 0.00000 -0.07933 -0.07941 -1.47103 D28 2.19155 -0.00318 0.00000 -0.04761 -0.04802 2.14353 D29 -1.33853 -0.00342 0.00000 -0.10250 -0.10285 -1.44138 D30 -3.11121 -0.00452 0.00000 -0.15293 -0.15238 3.01960 D31 0.47196 -0.00484 0.00000 -0.12121 -0.12099 0.35097 D32 2.19099 -0.00306 0.00000 -0.05871 -0.05938 2.13161 D33 0.41830 -0.00415 0.00000 -0.10913 -0.10891 0.30939 D34 -2.28171 -0.00448 0.00000 -0.07741 -0.07752 -2.35923 D35 0.63874 -0.00110 0.00000 0.00073 -0.00031 0.63843 D36 2.81092 -0.00089 0.00000 -0.00579 -0.00590 2.80502 D37 -1.51294 0.00213 0.00000 0.02871 0.02798 -1.48496 D38 2.78367 -0.00215 0.00000 -0.00867 -0.00871 2.77496 D39 -1.32733 -0.00193 0.00000 -0.01519 -0.01431 -1.34164 D40 0.63199 0.00108 0.00000 0.01931 0.01958 0.65157 D41 -1.45722 -0.00327 0.00000 -0.02600 -0.02654 -1.48375 D42 0.71497 -0.00305 0.00000 -0.03252 -0.03213 0.68284 D43 2.67429 -0.00004 0.00000 0.00198 0.00176 2.67605 Item Value Threshold Converged? Maximum Force 0.018737 0.000450 NO RMS Force 0.005172 0.000300 NO Maximum Displacement 0.208484 0.001800 NO RMS Displacement 0.052167 0.001200 NO Predicted change in Energy=-1.109567D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.758479 -2.559766 -0.511050 2 6 0 0.546344 -2.543834 -0.005955 3 6 0 1.393807 -1.470410 -0.264924 4 6 0 0.096704 0.081237 0.361143 5 6 0 -0.972821 0.127907 -0.520171 6 6 0 -1.118714 -1.693149 -1.529583 7 1 0 2.277643 -1.315806 0.367473 8 1 0 0.886310 -3.365652 0.641694 9 1 0 -0.039162 -0.383637 1.347224 10 1 0 0.906271 0.815707 0.280024 11 1 0 -0.875529 0.691998 -1.458241 12 1 0 -1.992300 0.017617 -0.130621 13 1 0 -2.154812 -1.647300 -1.886032 14 1 0 -1.508974 -3.213311 -0.044409 15 1 0 1.456853 -0.976346 -1.242920 16 1 0 -0.386098 -1.379036 -2.282952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399263 0.000000 3 C 2.424790 1.391939 0.000000 4 C 2.909803 2.688481 2.117084 0.000000 5 C 2.696221 3.116164 2.867175 1.386642 0.000000 6 C 1.384992 2.411955 2.821655 2.863657 2.087209 7 H 3.396656 2.155202 1.097723 2.590032 3.665752 8 H 2.164163 1.100187 2.161354 3.547284 4.124470 9 H 2.950616 2.615408 2.415263 1.098600 2.149549 10 H 3.845908 3.390848 2.400207 1.096096 2.155079 11 H 3.388929 3.821187 3.354087 2.151377 1.098927 12 H 2.882697 3.608502 3.701078 2.147048 1.096928 13 H 2.161692 3.410968 3.905377 3.620353 2.532595 14 H 1.099144 2.161946 3.393003 3.687373 3.417243 15 H 2.819671 2.194567 1.097519 2.354040 2.764969 16 H 2.161580 2.722300 2.692368 3.058878 2.392179 6 7 8 9 10 6 C 0.000000 7 H 3.908510 0.000000 8 H 3.395855 2.492563 0.000000 9 H 3.340101 2.682617 3.201044 0.000000 10 H 3.697243 2.536071 4.197019 1.863112 0.000000 11 H 2.398574 4.160169 4.896767 3.118836 2.492324 12 H 2.376335 4.500948 4.508810 2.481890 3.034352 13 H 1.096657 4.983455 4.311676 4.065312 4.486472 14 H 2.160772 4.255425 2.496264 3.479087 4.708679 15 H 2.688779 1.839101 3.096138 3.049296 2.415358 16 H 1.096795 3.758227 3.757555 3.780127 3.613304 11 12 13 14 15 11 H 0.000000 12 H 1.861328 0.000000 13 H 2.700350 2.424836 0.000000 14 H 4.201382 3.268017 2.502213 0.000000 15 H 2.875717 3.757902 3.729329 3.903405 0.000000 16 H 2.282296 3.027054 1.832447 3.104270 2.154135 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936684 1.002414 -0.371285 2 6 0 1.446325 -0.291102 -0.213110 3 6 0 0.760193 -1.235727 0.544785 4 6 0 -1.126388 -1.049411 -0.397628 5 6 0 -1.627369 0.210936 -0.108980 6 6 0 -0.061312 1.462699 0.471535 7 1 0 0.990017 -2.301349 0.415848 8 1 0 2.372986 -0.575358 -0.733598 9 1 0 -0.689219 -1.240447 -1.387229 10 1 0 -1.503122 -1.925853 0.142139 11 1 0 -2.167896 0.374459 0.833745 12 1 0 -1.888075 0.884945 -0.934205 13 1 0 -0.517342 2.447588 0.314421 14 1 0 1.284203 1.619433 -1.211902 15 1 0 0.268980 -1.000538 1.497646 16 1 0 -0.119325 1.118266 1.511228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4240661 3.8745650 2.4889459 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4389752934 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999900 0.000709 0.008055 0.011609 Ang= 1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.118557815647 A.U. after 14 cycles NFock= 13 Conv=0.48D-08 -V/T= 1.0055 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 0.014381711 -0.009151016 -0.003606678 2 6 -0.005462668 -0.000506574 -0.007065539 3 6 -0.007362350 0.006625713 0.004646808 4 6 0.010826377 -0.008540578 0.000363600 5 6 -0.002761356 -0.008338962 -0.007485761 6 6 -0.005492145 0.012638704 0.005438912 7 1 0.002128455 -0.002260813 -0.000030271 8 1 -0.003312668 0.004606956 0.007617463 9 1 -0.001377791 0.004327885 0.003122020 10 1 0.003290388 -0.000326101 -0.000772482 11 1 -0.001257382 0.004326962 0.000901437 12 1 -0.002584607 -0.002169359 -0.000648911 13 1 -0.002681087 -0.000395244 0.001207523 14 1 0.000206310 -0.001193968 -0.000181109 15 1 -0.002145811 -0.000709689 -0.002287525 16 1 0.003604624 0.001066085 -0.001219486 ------------------------------------------------------------------- Cartesian Forces: Max 0.014381711 RMS 0.005117825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008277510 RMS 0.002343858 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08565 0.00250 0.00374 0.00993 0.01138 Eigenvalues --- 0.01658 0.02053 0.02745 0.03541 0.03630 Eigenvalues --- 0.03739 0.04228 0.04548 0.04846 0.04941 Eigenvalues --- 0.05283 0.05596 0.05716 0.06360 0.07099 Eigenvalues --- 0.07159 0.08312 0.08891 0.09844 0.10372 Eigenvalues --- 0.11878 0.16174 0.18604 0.34611 0.40163 Eigenvalues --- 0.40786 0.42688 0.44224 0.47828 0.48078 Eigenvalues --- 0.48978 0.53606 0.54560 0.56011 0.57294 Eigenvalues --- 0.59779 0.75246 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D13 D30 1 0.59971 0.52723 -0.20701 0.17587 0.16621 D16 D7 R9 D10 D28 1 0.15624 -0.15012 -0.14318 -0.14256 -0.12221 RFO step: Lambda0=1.544927201D-03 Lambda=-7.43754152D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05931127 RMS(Int)= 0.00282709 Iteration 2 RMS(Cart)= 0.00319637 RMS(Int)= 0.00049777 Iteration 3 RMS(Cart)= 0.00000980 RMS(Int)= 0.00049770 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64422 -0.00828 0.00000 -0.00489 -0.00487 2.63935 R2 2.61726 0.00440 0.00000 -0.00322 -0.00300 2.61425 R3 2.07708 0.00049 0.00000 0.00471 0.00471 2.08179 R4 2.63038 -0.00156 0.00000 -0.01881 -0.01899 2.61139 R5 2.07905 0.00002 0.00000 0.00309 0.00309 2.08215 R6 4.00071 -0.00783 0.00000 0.01563 0.01562 4.01632 R7 2.07440 0.00138 0.00000 0.01328 0.01328 2.08767 R8 2.07401 0.00160 0.00000 0.01039 0.01039 2.08440 R9 2.62037 0.00720 0.00000 -0.00461 -0.00469 2.61568 R10 2.07605 0.00114 0.00000 0.00708 0.00708 2.08313 R11 2.07132 0.00227 0.00000 0.01616 0.01616 2.08748 R12 3.94425 -0.00688 0.00000 0.10762 0.10765 4.05191 R13 2.07667 0.00134 0.00000 0.00669 0.00669 2.08336 R14 2.07289 0.00239 0.00000 0.01523 0.01523 2.08812 R15 2.07238 0.00212 0.00000 0.01387 0.01387 2.08625 R16 2.07264 0.00355 0.00000 0.02056 0.02056 2.09320 A1 2.09541 0.00133 0.00000 0.01885 0.01664 2.11206 A2 2.08316 -0.00109 0.00000 -0.01208 -0.01222 2.07093 A3 2.10211 -0.00043 0.00000 -0.01179 -0.01192 2.09020 A4 2.10524 0.00036 0.00000 0.00519 0.00269 2.10793 A5 2.08534 -0.00030 0.00000 -0.00841 -0.00816 2.07718 A6 2.09144 -0.00012 0.00000 0.00014 0.00036 2.09180 A7 1.70839 0.00161 0.00000 0.00516 0.00433 1.71272 A8 2.08476 -0.00007 0.00000 0.00716 0.00775 2.09251 A9 2.15067 -0.00193 0.00000 -0.02076 -0.02123 2.12944 A10 1.79232 -0.00087 0.00000 -0.00868 -0.00837 1.78395 A11 1.53957 0.00136 0.00000 0.00664 0.00705 1.54662 A12 1.98636 0.00115 0.00000 0.01164 0.01160 1.99796 A13 1.88523 -0.00044 0.00000 0.00055 -0.00027 1.88496 A14 1.60187 0.00117 0.00000 0.02238 0.02283 1.62471 A15 1.58750 0.00015 0.00000 -0.03711 -0.03679 1.55071 A16 2.08212 -0.00055 0.00000 0.00280 0.00232 2.08444 A17 2.09450 0.00083 0.00000 0.01403 0.01432 2.10882 A18 2.02786 -0.00066 0.00000 -0.01186 -0.01170 2.01616 A19 1.90914 -0.00076 0.00000 0.00566 0.00453 1.91367 A20 2.08464 0.00009 0.00000 0.00744 0.00755 2.09220 A21 2.08031 0.00028 0.00000 0.01942 0.01907 2.09938 A22 1.61202 0.00074 0.00000 -0.01299 -0.01235 1.59967 A23 1.58986 0.00050 0.00000 -0.03719 -0.03668 1.55318 A24 2.02310 -0.00061 0.00000 -0.00798 -0.00869 2.01441 A25 1.74375 0.00188 0.00000 0.00323 0.00243 1.74618 A26 2.10706 -0.00033 0.00000 -0.00902 -0.00897 2.09809 A27 2.10668 -0.00115 0.00000 0.01373 0.01316 2.11984 A28 1.75865 0.00012 0.00000 -0.01454 -0.01416 1.74450 A29 1.60643 -0.00200 0.00000 -0.04169 -0.04137 1.56506 A30 1.97778 0.00141 0.00000 0.01908 0.01827 1.99605 D1 0.27844 -0.00426 0.00000 -0.13225 -0.13242 0.14603 D2 -2.91498 -0.00567 0.00000 -0.20095 -0.20091 -3.11589 D3 -2.78754 -0.00130 0.00000 -0.05607 -0.05616 -2.84370 D4 0.30222 -0.00271 0.00000 -0.12477 -0.12465 0.17758 D5 -1.16587 0.00327 0.00000 0.08160 0.08189 -1.08398 D6 -3.06702 0.00196 0.00000 0.10071 0.10094 -2.96607 D7 0.55126 0.00176 0.00000 0.03753 0.03732 0.58858 D8 1.89928 0.00025 0.00000 0.00459 0.00480 1.90408 D9 -0.00186 -0.00106 0.00000 0.02370 0.02385 0.02199 D10 -2.66677 -0.00126 0.00000 -0.03947 -0.03977 -2.70654 D11 0.90563 0.00231 0.00000 0.09787 0.09769 1.00331 D12 2.81580 0.00229 0.00000 0.09328 0.09315 2.90895 D13 -0.71821 -0.00007 0.00000 0.09003 0.09018 -0.62803 D14 -2.18395 0.00373 0.00000 0.16706 0.16699 -2.01696 D15 -0.27378 0.00371 0.00000 0.16247 0.16246 -0.11132 D16 2.47539 0.00135 0.00000 0.15922 0.15949 2.63488 D17 -1.16965 0.00119 0.00000 0.02656 0.02746 -1.14219 D18 0.95376 0.00096 0.00000 0.03869 0.03926 0.99302 D19 2.98251 0.00034 0.00000 0.02598 0.02626 3.00877 D20 2.97236 0.00096 0.00000 0.01973 0.02023 2.99260 D21 -1.18741 0.00073 0.00000 0.03187 0.03203 -1.15538 D22 0.84134 0.00011 0.00000 0.01916 0.01904 0.86038 D23 0.98242 -0.00048 0.00000 0.00680 0.00729 0.98970 D24 3.10583 -0.00071 0.00000 0.01894 0.01909 3.12492 D25 -1.14861 -0.00133 0.00000 0.00623 0.00609 -1.14252 D26 0.35118 -0.00178 0.00000 -0.06395 -0.06363 0.28755 D27 -1.47103 -0.00224 0.00000 -0.05523 -0.05500 -1.52603 D28 2.14353 -0.00152 0.00000 -0.09710 -0.09727 2.04626 D29 -1.44138 -0.00269 0.00000 -0.09325 -0.09285 -1.53423 D30 3.01960 -0.00315 0.00000 -0.08452 -0.08422 2.93537 D31 0.35097 -0.00242 0.00000 -0.12640 -0.12649 0.22448 D32 2.13161 -0.00151 0.00000 -0.10326 -0.10314 2.02847 D33 0.30939 -0.00197 0.00000 -0.09454 -0.09451 0.21489 D34 -2.35923 -0.00125 0.00000 -0.13641 -0.13677 -2.49600 D35 0.63843 -0.00101 0.00000 0.03195 0.03159 0.67002 D36 2.80502 -0.00067 0.00000 0.01845 0.01809 2.82311 D37 -1.48496 0.00034 0.00000 0.02685 0.02676 -1.45819 D38 2.77496 -0.00079 0.00000 0.03587 0.03560 2.81056 D39 -1.34164 -0.00045 0.00000 0.02238 0.02210 -1.31954 D40 0.65157 0.00056 0.00000 0.03078 0.03077 0.68234 D41 -1.48375 -0.00134 0.00000 0.02529 0.02524 -1.45851 D42 0.68284 -0.00100 0.00000 0.01180 0.01174 0.69457 D43 2.67605 0.00001 0.00000 0.02020 0.02041 2.69646 Item Value Threshold Converged? Maximum Force 0.008278 0.000450 NO RMS Force 0.002344 0.000300 NO Maximum Displacement 0.252173 0.001800 NO RMS Displacement 0.059163 0.001200 NO Predicted change in Energy=-4.069632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.736124 -2.599045 -0.575073 2 6 0 0.532440 -2.537847 0.006071 3 6 0 1.385370 -1.485503 -0.267238 4 6 0 0.118884 0.099922 0.364852 5 6 0 -0.976070 0.135921 -0.481124 6 6 0 -1.109945 -1.708811 -1.565803 7 1 0 2.284180 -1.329198 0.355800 8 1 0 0.804234 -3.278576 0.775139 9 1 0 0.005841 -0.315363 1.379706 10 1 0 0.963105 0.799093 0.228099 11 1 0 -0.929076 0.718977 -1.415613 12 1 0 -1.991874 -0.045415 -0.085835 13 1 0 -2.161120 -1.658164 -1.899373 14 1 0 -1.487459 -3.273033 -0.133671 15 1 0 1.432544 -1.014805 -1.263666 16 1 0 -0.377884 -1.321933 -2.301570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396685 0.000000 3 C 2.415673 1.381888 0.000000 4 C 2.983106 2.693989 2.125347 0.000000 5 C 2.747079 3.108375 2.872484 1.384158 0.000000 6 C 1.383403 2.419817 2.821832 2.917013 2.144176 7 H 3.406065 2.156789 1.104748 2.594413 3.671001 8 H 2.158133 1.101824 2.153922 3.471641 4.050490 9 H 3.096268 2.665260 2.446376 1.102347 2.151858 10 H 3.883273 3.371933 2.375510 1.104649 2.168684 11 H 3.428267 3.842410 3.396345 2.156735 1.102467 12 H 2.887437 3.548637 3.675941 2.163224 1.104986 13 H 2.160935 3.414649 3.907847 3.662785 2.575755 14 H 1.101634 2.154070 3.386185 3.769044 3.464566 15 H 2.772563 2.177631 1.103019 2.370736 2.781720 16 H 2.177187 2.762670 2.697096 3.062394 2.407736 6 7 8 9 10 6 C 0.000000 7 H 3.918769 0.000000 8 H 3.407088 2.483176 0.000000 9 H 3.444226 2.695752 3.127869 0.000000 10 H 3.715535 2.508221 4.117266 1.866699 0.000000 11 H 2.439145 4.202136 4.876904 3.123738 2.507699 12 H 2.394785 4.486400 4.360370 2.492297 3.089279 13 H 1.103995 4.995470 4.309533 4.153455 4.508329 14 H 2.154138 4.271222 2.465324 3.642536 4.766377 15 H 2.652769 1.856555 3.110653 3.084172 2.394987 16 H 1.107674 3.761417 3.833014 3.835651 3.563177 11 12 13 14 15 11 H 0.000000 12 H 1.866051 0.000000 13 H 2.720801 2.432802 0.000000 14 H 4.229813 3.267147 2.485825 0.000000 15 H 2.933656 3.748819 3.705734 3.860428 0.000000 16 H 2.292171 3.023896 1.858695 3.120534 2.109319 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.148051 0.816375 -0.342572 2 6 0 1.347566 -0.562027 -0.238027 3 6 0 0.523792 -1.337540 0.555440 4 6 0 -1.328369 -0.846694 -0.364162 5 6 0 -1.573099 0.497479 -0.142352 6 6 0 0.237906 1.468470 0.469962 7 1 0 0.546561 -2.438117 0.462268 8 1 0 2.098363 -1.043891 -0.884656 9 1 0 -0.990315 -1.178650 -1.359498 10 1 0 -1.815644 -1.620563 0.255466 11 1 0 -2.092548 0.816807 0.776145 12 1 0 -1.638943 1.199687 -0.992977 13 1 0 -0.032156 2.519969 0.269409 14 1 0 1.619121 1.356390 -1.179277 15 1 0 0.116336 -0.968210 1.511591 16 1 0 0.054146 1.140191 1.511790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3855368 3.8236279 2.4561596 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0627474924 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995428 0.007179 -0.001756 0.095225 Ang= 10.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114186012181 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0053 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 -0.002381883 0.001473541 -0.007775713 2 6 0.003654853 -0.000474057 -0.000941863 3 6 0.004223016 0.000112924 0.001371379 4 6 -0.001685826 0.001641164 -0.001592754 5 6 0.001304513 0.000451879 0.002629876 6 6 -0.001959362 0.000211339 -0.000117047 7 1 -0.002691741 -0.001361268 -0.002513521 8 1 -0.002072827 0.002789225 0.002886527 9 1 0.000282927 0.002804662 -0.000893507 10 1 -0.001991355 -0.003554448 -0.000947570 11 1 -0.000764914 0.000181150 0.002569166 12 1 0.004005557 -0.001770903 -0.002079110 13 1 0.003467496 -0.000682785 0.001079905 14 1 0.000457904 -0.000541139 -0.000486410 15 1 -0.001040527 -0.000392101 0.001988889 16 1 -0.002807830 -0.000889183 0.004821752 ------------------------------------------------------------------- Cartesian Forces: Max 0.007775713 RMS 0.002361122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005369086 RMS 0.001510689 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08697 0.00175 0.00403 0.00947 0.01131 Eigenvalues --- 0.01596 0.02090 0.02700 0.03510 0.03624 Eigenvalues --- 0.03727 0.04185 0.04542 0.04845 0.04932 Eigenvalues --- 0.05263 0.05590 0.05689 0.06325 0.07060 Eigenvalues --- 0.07146 0.08258 0.08862 0.09602 0.10223 Eigenvalues --- 0.11741 0.15886 0.18411 0.34559 0.40146 Eigenvalues --- 0.40776 0.42661 0.44182 0.47827 0.48079 Eigenvalues --- 0.48971 0.53609 0.54573 0.56012 0.57320 Eigenvalues --- 0.59781 0.75033 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D13 D16 1 -0.59900 -0.52509 0.21399 -0.17775 -0.16258 D30 D7 D10 R9 D28 1 -0.15998 0.15001 0.14733 0.14655 0.12557 RFO step: Lambda0=3.416728575D-05 Lambda=-3.28147682D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06423964 RMS(Int)= 0.00238764 Iteration 2 RMS(Cart)= 0.00261337 RMS(Int)= 0.00052549 Iteration 3 RMS(Cart)= 0.00000224 RMS(Int)= 0.00052548 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052548 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63935 0.00295 0.00000 0.00078 0.00060 2.63995 R2 2.61425 -0.00504 0.00000 -0.00785 -0.00797 2.60628 R3 2.08179 -0.00018 0.00000 0.00106 0.00106 2.08285 R4 2.61139 -0.00109 0.00000 -0.01271 -0.01277 2.59862 R5 2.08215 -0.00037 0.00000 0.00046 0.00046 2.08260 R6 4.01632 0.00027 0.00000 0.07522 0.07533 4.09165 R7 2.08767 -0.00380 0.00000 -0.00792 -0.00792 2.07975 R8 2.08440 -0.00201 0.00000 -0.00423 -0.00423 2.08017 R9 2.61568 -0.00470 0.00000 -0.00852 -0.00834 2.60734 R10 2.08313 -0.00191 0.00000 -0.00578 -0.00578 2.07735 R11 2.08748 -0.00365 0.00000 -0.00531 -0.00531 2.08217 R12 4.05191 -0.00049 0.00000 -0.12333 -0.12332 3.92859 R13 2.08336 -0.00211 0.00000 -0.00038 -0.00038 2.08298 R14 2.08812 -0.00414 0.00000 -0.00279 -0.00279 2.08533 R15 2.08625 -0.00366 0.00000 -0.00243 -0.00243 2.08382 R16 2.09320 -0.00537 0.00000 -0.00286 -0.00286 2.09034 A1 2.11206 0.00056 0.00000 0.01002 0.00975 2.12181 A2 2.07093 -0.00040 0.00000 -0.00860 -0.00861 2.06232 A3 2.09020 -0.00030 0.00000 -0.00319 -0.00306 2.08714 A4 2.10793 -0.00009 0.00000 0.00484 0.00398 2.11191 A5 2.07718 -0.00018 0.00000 -0.01169 -0.01221 2.06497 A6 2.09180 0.00019 0.00000 0.00011 -0.00040 2.09140 A7 1.71272 -0.00061 0.00000 -0.01164 -0.01289 1.69983 A8 2.09251 0.00059 0.00000 0.01234 0.01212 2.10463 A9 2.12944 -0.00076 0.00000 -0.00653 -0.00644 2.12300 A10 1.78395 0.00028 0.00000 -0.01047 -0.00940 1.77455 A11 1.54662 0.00024 0.00000 -0.00671 -0.00680 1.53981 A12 1.99796 0.00019 0.00000 0.00468 0.00451 2.00247 A13 1.88496 0.00045 0.00000 0.00568 0.00411 1.88907 A14 1.62471 0.00022 0.00000 -0.01052 -0.01002 1.61469 A15 1.55071 -0.00063 0.00000 -0.02047 -0.01968 1.53103 A16 2.08444 -0.00015 0.00000 0.01399 0.01431 2.09874 A17 2.10882 0.00024 0.00000 0.00215 0.00193 2.11075 A18 2.01616 -0.00012 0.00000 -0.00696 -0.00726 2.00890 A19 1.91367 0.00101 0.00000 0.02263 0.02121 1.93488 A20 2.09220 -0.00022 0.00000 -0.01295 -0.01387 2.07832 A21 2.09938 0.00028 0.00000 -0.00281 -0.00272 2.09665 A22 1.59967 -0.00007 0.00000 0.03333 0.03393 1.63360 A23 1.55318 -0.00119 0.00000 -0.00931 -0.00848 1.54469 A24 2.01441 0.00001 0.00000 -0.00383 -0.00414 2.01027 A25 1.74618 0.00020 0.00000 0.03022 0.02924 1.77542 A26 2.09809 -0.00028 0.00000 -0.01395 -0.01531 2.08278 A27 2.11984 -0.00001 0.00000 -0.00407 -0.00376 2.11608 A28 1.74450 0.00100 0.00000 0.04131 0.04236 1.78686 A29 1.56506 -0.00169 0.00000 -0.03124 -0.03128 1.53379 A30 1.99605 0.00049 0.00000 0.00175 0.00191 1.99797 D1 0.14603 -0.00186 0.00000 -0.10888 -0.10883 0.03719 D2 -3.11589 -0.00266 0.00000 -0.17327 -0.17354 2.99375 D3 -2.84370 -0.00082 0.00000 -0.09525 -0.09471 -2.93840 D4 0.17758 -0.00162 0.00000 -0.15964 -0.15942 0.01816 D5 -1.08398 0.00181 0.00000 0.04096 0.04203 -1.04195 D6 -2.96607 0.00057 0.00000 -0.02428 -0.02329 -2.98936 D7 0.58858 -0.00009 0.00000 0.02172 0.02206 0.61063 D8 1.90408 0.00075 0.00000 0.02673 0.02725 1.93134 D9 0.02199 -0.00049 0.00000 -0.03851 -0.03807 -0.01608 D10 -2.70654 -0.00115 0.00000 0.00749 0.00728 -2.69927 D11 1.00331 0.00034 0.00000 0.02364 0.02254 1.02585 D12 2.90895 0.00048 0.00000 0.00769 0.00680 2.91575 D13 -0.62803 0.00058 0.00000 0.04022 0.03981 -0.58822 D14 -2.01696 0.00117 0.00000 0.08937 0.08902 -1.92794 D15 -0.11132 0.00131 0.00000 0.07341 0.07328 -0.03804 D16 2.63488 0.00141 0.00000 0.10595 0.10629 2.74118 D17 -1.14219 0.00089 0.00000 0.08026 0.07987 -1.06232 D18 0.99302 0.00094 0.00000 0.09257 0.09230 1.08532 D19 3.00877 0.00079 0.00000 0.08454 0.08434 3.09311 D20 2.99260 0.00039 0.00000 0.07442 0.07420 3.06680 D21 -1.15538 0.00043 0.00000 0.08673 0.08663 -1.06874 D22 0.86038 0.00028 0.00000 0.07870 0.07867 0.93905 D23 0.98970 0.00012 0.00000 0.07191 0.07172 1.06142 D24 3.12492 0.00017 0.00000 0.08422 0.08414 -3.07412 D25 -1.14252 0.00002 0.00000 0.07618 0.07618 -1.06633 D26 0.28755 -0.00018 0.00000 -0.08891 -0.08928 0.19827 D27 -1.52603 -0.00067 0.00000 -0.13974 -0.13944 -1.66547 D28 2.04626 -0.00086 0.00000 -0.08691 -0.08718 1.95908 D29 -1.53423 -0.00068 0.00000 -0.08632 -0.08645 -1.62068 D30 2.93537 -0.00117 0.00000 -0.13714 -0.13661 2.79876 D31 0.22448 -0.00136 0.00000 -0.08431 -0.08436 0.14012 D32 2.02847 -0.00055 0.00000 -0.10965 -0.11017 1.91831 D33 0.21489 -0.00104 0.00000 -0.16047 -0.16032 0.05456 D34 -2.49600 -0.00124 0.00000 -0.10764 -0.10807 -2.60407 D35 0.67002 0.00002 0.00000 0.05814 0.05782 0.72784 D36 2.82311 0.00011 0.00000 0.06667 0.06727 2.89038 D37 -1.45819 0.00036 0.00000 0.06558 0.06559 -1.39261 D38 2.81056 0.00001 0.00000 0.06467 0.06460 2.87515 D39 -1.31954 0.00010 0.00000 0.07320 0.07405 -1.24549 D40 0.68234 0.00035 0.00000 0.07211 0.07236 0.75470 D41 -1.45851 -0.00001 0.00000 0.06043 0.06002 -1.39849 D42 0.69457 0.00009 0.00000 0.06896 0.06948 0.76405 D43 2.69646 0.00033 0.00000 0.06786 0.06779 2.76425 Item Value Threshold Converged? Maximum Force 0.005369 0.000450 NO RMS Force 0.001511 0.000300 NO Maximum Displacement 0.217757 0.001800 NO RMS Displacement 0.064093 0.001200 NO Predicted change in Energy=-2.204218D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725274 -2.599492 -0.612249 2 6 0 0.522392 -2.543016 0.013655 3 6 0 1.405834 -1.524908 -0.258312 4 6 0 0.127047 0.119096 0.333367 5 6 0 -0.997012 0.101286 -0.466552 6 6 0 -1.102940 -1.666604 -1.555243 7 1 0 2.287152 -1.362605 0.380563 8 1 0 0.715526 -3.225734 0.856948 9 1 0 0.072548 -0.233934 1.372998 10 1 0 0.968551 0.795334 0.112867 11 1 0 -1.024722 0.738088 -1.365834 12 1 0 -1.982123 -0.140990 -0.032281 13 1 0 -2.143606 -1.657737 -1.919807 14 1 0 -1.470132 -3.313216 -0.224151 15 1 0 1.471526 -1.069069 -1.258117 16 1 0 -0.367726 -1.230280 -2.257153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397002 0.000000 3 C 2.412804 1.375129 0.000000 4 C 3.001893 2.710232 2.165209 0.000000 5 C 2.718322 3.087316 2.908873 1.379745 0.000000 6 C 1.379185 2.423065 2.827730 2.875489 2.078919 7 H 3.404449 2.154616 1.100556 2.619871 3.694092 8 H 2.150958 1.102065 2.147822 3.436326 3.969068 9 H 3.189606 2.716989 2.470918 1.099288 2.154130 10 H 3.862600 3.369492 2.390086 1.101838 2.163531 11 H 3.434676 3.881005 3.500766 2.144063 1.102267 12 H 2.821394 3.470509 3.666684 2.156372 1.103510 13 H 2.146690 3.410211 3.921318 3.659207 2.553585 14 H 1.102195 2.149398 3.386797 3.826561 3.455637 15 H 2.754137 2.165820 1.100779 2.398371 2.844290 16 H 2.169859 2.769865 2.688435 2.962501 2.318474 6 7 8 9 10 6 C 0.000000 7 H 3.915671 0.000000 8 H 3.399466 2.483587 0.000000 9 H 3.465387 2.676434 3.103320 0.000000 10 H 3.624197 2.543043 4.097153 1.857457 0.000000 11 H 2.413408 4.293172 4.866325 3.106450 2.482534 12 H 2.328063 4.459764 4.193291 2.491008 3.099072 13 H 1.102711 5.001042 4.282945 4.216767 4.453633 14 H 2.148945 4.276417 2.439985 3.796409 4.789670 15 H 2.659550 1.853828 3.113879 3.094730 2.368243 16 H 1.106162 3.744787 3.853945 3.790058 3.392012 11 12 13 14 15 11 H 0.000000 12 H 1.862192 0.000000 13 H 2.701623 2.426800 0.000000 14 H 4.232599 3.219001 2.463620 0.000000 15 H 3.083614 3.780436 3.722035 3.841696 0.000000 16 H 2.258444 2.956838 1.857491 3.112397 2.099264 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.054056 0.945635 -0.305236 2 6 0 1.399355 -0.407164 -0.257085 3 6 0 0.707045 -1.286907 0.541500 4 6 0 -1.248412 -0.980253 -0.336156 5 6 0 -1.593610 0.345127 -0.169123 6 6 0 0.038996 1.459948 0.474051 7 1 0 0.837005 -2.373188 0.421795 8 1 0 2.117830 -0.790005 -0.999901 9 1 0 -0.918424 -1.346997 -1.318520 10 1 0 -1.628738 -1.755281 0.348484 11 1 0 -2.217200 0.631704 0.693433 12 1 0 -1.667904 1.012744 -1.044624 13 1 0 -0.300343 2.495402 0.304768 14 1 0 1.502238 1.569094 -1.095973 15 1 0 0.283426 -0.977623 1.509283 16 1 0 -0.152465 1.075828 1.493555 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4018601 3.8462219 2.4567937 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2453961687 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998476 -0.003326 -0.000033 -0.055087 Ang= -6.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112726278444 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0053 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 -0.001647696 -0.004024050 -0.000144801 2 6 -0.001037726 -0.001174227 0.002829448 3 6 0.003999392 0.004416734 0.000794047 4 6 0.003736750 0.000033673 -0.000081088 5 6 -0.003697733 0.004185506 0.003562999 6 6 0.000048255 -0.000387877 -0.008054685 7 1 -0.000930312 -0.000947103 -0.000970782 8 1 -0.000016597 0.000066776 0.000262432 9 1 0.000271320 -0.000081630 -0.000419194 10 1 -0.001336162 -0.001289625 -0.000566528 11 1 -0.000820024 -0.000971151 0.000262763 12 1 0.001610100 0.000818858 -0.000046628 13 1 0.001795115 0.001156989 0.000707724 14 1 -0.000052023 -0.000026754 -0.000082049 15 1 -0.000284750 0.000384861 0.000695734 16 1 -0.001637910 -0.002160980 0.001250607 ------------------------------------------------------------------- Cartesian Forces: Max 0.008054685 RMS 0.002115752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005070410 RMS 0.001088755 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08673 -0.00025 0.00778 0.01004 0.01088 Eigenvalues --- 0.01596 0.02072 0.02817 0.03529 0.03629 Eigenvalues --- 0.03723 0.04186 0.04548 0.04878 0.04942 Eigenvalues --- 0.05261 0.05585 0.05698 0.06331 0.07057 Eigenvalues --- 0.07144 0.08303 0.08837 0.09564 0.10061 Eigenvalues --- 0.11675 0.15611 0.18239 0.34538 0.40166 Eigenvalues --- 0.40788 0.42666 0.44150 0.47828 0.48079 Eigenvalues --- 0.48967 0.53608 0.54569 0.56011 0.57308 Eigenvalues --- 0.59785 0.74883 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D13 D16 1 0.59204 0.52990 -0.21964 0.18020 0.16857 D30 D7 R9 D10 D28 1 0.15268 -0.14882 -0.14766 -0.14627 -0.12865 RFO step: Lambda0=3.503160062D-05 Lambda=-3.34354815D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.07044177 RMS(Int)= 0.00288529 Iteration 2 RMS(Cart)= 0.00355255 RMS(Int)= 0.00102862 Iteration 3 RMS(Cart)= 0.00000556 RMS(Int)= 0.00102861 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00102861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63995 0.00303 0.00000 0.00707 0.00824 2.64819 R2 2.60628 0.00352 0.00000 -0.00125 -0.00047 2.60581 R3 2.08285 0.00002 0.00000 0.00033 0.00033 2.08317 R4 2.59862 0.00394 0.00000 0.02866 0.02910 2.62771 R5 2.08260 0.00016 0.00000 -0.00097 -0.00097 2.08163 R6 4.09165 -0.00118 0.00000 -0.20334 -0.20350 3.88815 R7 2.07975 -0.00145 0.00000 -0.00094 -0.00094 2.07881 R8 2.08017 -0.00049 0.00000 0.00073 0.00073 2.08090 R9 2.60734 0.00186 0.00000 0.00373 0.00255 2.60989 R10 2.07735 -0.00038 0.00000 0.00266 0.00266 2.08001 R11 2.08217 -0.00170 0.00000 -0.00033 -0.00033 2.08184 R12 3.92859 0.00507 0.00000 0.15982 0.15920 4.08779 R13 2.08298 -0.00075 0.00000 -0.00709 -0.00709 2.07589 R14 2.08533 -0.00164 0.00000 -0.00776 -0.00776 2.07758 R15 2.08382 -0.00192 0.00000 -0.00831 -0.00831 2.07551 R16 2.09034 -0.00273 0.00000 -0.00879 -0.00879 2.08155 A1 2.12181 -0.00024 0.00000 -0.01084 -0.01171 2.11010 A2 2.06232 0.00006 0.00000 0.00198 0.00239 2.06471 A3 2.08714 0.00009 0.00000 0.00889 0.00938 2.09651 A4 2.11191 0.00026 0.00000 0.00428 0.00304 2.11495 A5 2.06497 0.00003 0.00000 0.00463 0.00534 2.07031 A6 2.09140 -0.00025 0.00000 -0.00854 -0.00801 2.08339 A7 1.69983 -0.00030 0.00000 0.03593 0.03495 1.73478 A8 2.10463 0.00007 0.00000 -0.02480 -0.02498 2.07965 A9 2.12300 -0.00011 0.00000 -0.00776 -0.01199 2.11101 A10 1.77455 0.00040 0.00000 -0.00212 -0.00162 1.77293 A11 1.53981 -0.00011 0.00000 0.07167 0.07253 1.61235 A12 2.00247 0.00005 0.00000 -0.00339 -0.00520 1.99727 A13 1.88907 0.00167 0.00000 0.04339 0.04053 1.92961 A14 1.61469 -0.00080 0.00000 0.02797 0.02965 1.64434 A15 1.53103 -0.00087 0.00000 0.00909 0.01074 1.54178 A16 2.09874 -0.00015 0.00000 -0.01674 -0.01886 2.07988 A17 2.11075 -0.00014 0.00000 -0.01685 -0.01710 2.09365 A18 2.00890 0.00027 0.00000 0.00296 0.00176 2.01066 A19 1.93488 -0.00060 0.00000 -0.02183 -0.02536 1.90953 A20 2.07832 0.00024 0.00000 0.03387 0.03344 2.11177 A21 2.09665 0.00005 0.00000 -0.00719 -0.00783 2.08882 A22 1.63360 -0.00040 0.00000 -0.05128 -0.04907 1.58453 A23 1.54469 0.00084 0.00000 0.01470 0.01625 1.56094 A24 2.01027 -0.00022 0.00000 -0.00024 -0.00068 2.00958 A25 1.77542 -0.00097 0.00000 -0.04480 -0.04556 1.72986 A26 2.08278 0.00018 0.00000 0.02689 0.02657 2.10936 A27 2.11608 0.00017 0.00000 -0.00453 -0.00583 2.11025 A28 1.78686 -0.00010 0.00000 -0.01642 -0.01564 1.77121 A29 1.53379 0.00084 0.00000 -0.00054 -0.00039 1.53340 A30 1.99797 -0.00022 0.00000 0.00459 0.00413 2.00210 D1 0.03719 -0.00016 0.00000 -0.03159 -0.03116 0.00603 D2 2.99375 0.00003 0.00000 -0.03028 -0.02973 2.96402 D3 -2.93840 0.00040 0.00000 -0.03265 -0.03248 -2.97088 D4 0.01816 0.00058 0.00000 -0.03134 -0.03105 -0.01289 D5 -1.04195 0.00054 0.00000 0.03119 0.03089 -1.01106 D6 -2.98936 0.00125 0.00000 0.07017 0.07045 -2.91891 D7 0.61063 0.00098 0.00000 0.00135 0.00103 0.61166 D8 1.93134 -0.00003 0.00000 0.03159 0.03154 1.96287 D9 -0.01608 0.00068 0.00000 0.07057 0.07110 0.05502 D10 -2.69927 0.00041 0.00000 0.00175 0.00168 -2.69759 D11 1.02585 0.00033 0.00000 0.04733 0.04788 1.07373 D12 2.91575 0.00063 0.00000 0.06044 0.06013 2.97588 D13 -0.58822 0.00066 0.00000 -0.05875 -0.05773 -0.64595 D14 -1.92794 0.00011 0.00000 0.04459 0.04503 -1.88291 D15 -0.03804 0.00042 0.00000 0.05771 0.05728 0.01924 D16 2.74118 0.00044 0.00000 -0.06149 -0.06058 2.68060 D17 -1.06232 0.00031 0.00000 0.08456 0.08507 -0.97725 D18 1.08532 0.00026 0.00000 0.08975 0.09008 1.17540 D19 3.09311 0.00052 0.00000 0.09233 0.09206 -3.09802 D20 3.06680 0.00022 0.00000 0.09954 0.10031 -3.11608 D21 -1.06874 0.00017 0.00000 0.10473 0.10532 -0.96343 D22 0.93905 0.00043 0.00000 0.10731 0.10729 1.04634 D23 1.06142 0.00018 0.00000 0.08785 0.08913 1.15055 D24 -3.07412 0.00012 0.00000 0.09304 0.09413 -2.97999 D25 -1.06633 0.00039 0.00000 0.09562 0.09611 -0.97022 D26 0.19827 -0.00045 0.00000 -0.11595 -0.11618 0.08209 D27 -1.66547 0.00034 0.00000 -0.05446 -0.05391 -1.71938 D28 1.95908 0.00024 0.00000 -0.11553 -0.11628 1.84280 D29 -1.62068 -0.00051 0.00000 -0.17266 -0.17189 -1.79257 D30 2.79876 0.00027 0.00000 -0.11116 -0.10962 2.68915 D31 0.14012 0.00018 0.00000 -0.17223 -0.17199 -0.03186 D32 1.91831 -0.00050 0.00000 -0.08337 -0.08403 1.83428 D33 0.05456 0.00029 0.00000 -0.02187 -0.02175 0.03281 D34 -2.60407 0.00019 0.00000 -0.08294 -0.08413 -2.68820 D35 0.72784 0.00085 0.00000 0.11283 0.11114 0.83898 D36 2.89038 0.00062 0.00000 0.11775 0.11699 3.00737 D37 -1.39261 0.00058 0.00000 0.12135 0.12025 -1.27236 D38 2.87515 0.00073 0.00000 0.11824 0.11805 2.99320 D39 -1.24549 0.00050 0.00000 0.12315 0.12390 -1.12159 D40 0.75470 0.00046 0.00000 0.12675 0.12716 0.88186 D41 -1.39849 0.00055 0.00000 0.11881 0.11800 -1.28048 D42 0.76405 0.00032 0.00000 0.12372 0.12386 0.88791 D43 2.76425 0.00028 0.00000 0.12732 0.12712 2.89136 Item Value Threshold Converged? Maximum Force 0.005070 0.000450 NO RMS Force 0.001089 0.000300 NO Maximum Displacement 0.243596 0.001800 NO RMS Displacement 0.070563 0.001200 NO Predicted change in Energy=-2.283141D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741168 -2.620447 -0.654701 2 6 0 0.477986 -2.521387 0.029165 3 6 0 1.366234 -1.483298 -0.229586 4 6 0 0.183466 0.112450 0.307105 5 6 0 -1.000806 0.098941 -0.403344 6 6 0 -1.093529 -1.692638 -1.612030 7 1 0 2.235903 -1.345219 0.429762 8 1 0 0.649773 -3.175258 0.898855 9 1 0 0.171130 -0.151754 1.375547 10 1 0 1.002320 0.781854 -0.001174 11 1 0 -1.132365 0.725973 -1.295679 12 1 0 -1.932155 -0.203238 0.096625 13 1 0 -2.120760 -1.643353 -1.997589 14 1 0 -1.479206 -3.359819 -0.302789 15 1 0 1.503485 -1.096836 -1.251533 16 1 0 -0.333263 -1.239752 -2.267934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401364 0.000000 3 C 2.432071 1.390526 0.000000 4 C 3.041175 2.664787 2.057521 0.000000 5 C 2.743294 3.039738 2.852464 1.381094 0.000000 6 C 1.378936 2.418678 2.829383 2.927822 2.163163 7 H 3.415438 2.152701 1.100060 2.520385 3.640872 8 H 2.157793 1.101553 2.156252 3.372928 3.891082 9 H 3.323949 2.742638 2.403692 1.100693 2.144932 10 H 3.878466 3.344734 2.305542 1.101662 2.154211 11 H 3.429637 3.859247 3.501489 2.162576 1.098516 12 H 2.797470 3.344719 3.553074 2.149375 1.099405 13 H 2.159013 3.410595 3.912873 3.701880 2.613714 14 H 1.102368 2.154939 3.409284 3.897833 3.493136 15 H 2.777780 2.172828 1.101166 2.373642 2.901858 16 H 2.162227 2.752703 2.665045 2.954028 2.390482 6 7 8 9 10 6 C 0.000000 7 H 3.921063 0.000000 8 H 3.397324 2.466759 0.000000 9 H 3.591560 2.565571 3.098050 0.000000 10 H 3.620850 2.496372 4.073461 1.859533 0.000000 11 H 2.439521 4.314187 4.817842 3.099185 2.497147 12 H 2.416838 4.334490 4.017815 2.462133 3.096952 13 H 1.098311 4.996142 4.290918 4.342312 4.429552 14 H 2.154612 4.289205 2.451645 3.978957 4.837603 15 H 2.688759 1.850644 3.110118 3.093526 2.311719 16 H 1.101508 3.726835 3.839414 3.835766 3.317962 11 12 13 14 15 11 H 0.000000 12 H 1.855156 0.000000 13 H 2.661448 2.548575 0.000000 14 H 4.218984 3.213830 2.496036 0.000000 15 H 3.205041 3.797324 3.740379 3.862338 0.000000 16 H 2.334077 3.036767 1.852329 3.109609 2.104077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.394393 0.393006 -0.296362 2 6 0 1.046365 -0.964347 -0.279293 3 6 0 0.016934 -1.433436 0.529280 4 6 0 -1.550388 -0.366125 -0.269309 5 6 0 -1.282795 0.988331 -0.233803 6 6 0 0.728910 1.304697 0.495737 7 1 0 -0.333973 -2.468438 0.403714 8 1 0 1.479732 -1.629810 -1.042687 9 1 0 -1.523297 -0.893162 -1.235240 10 1 0 -2.204605 -0.817810 0.493344 11 1 0 -1.688590 1.624401 0.564623 12 1 0 -1.017603 1.515351 -1.161497 13 1 0 0.851824 2.384483 0.336863 14 1 0 2.100349 0.741849 -1.067821 15 1 0 -0.149761 -1.014662 1.533972 16 1 0 0.365414 1.025040 1.497227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3818958 3.8648530 2.4612835 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2312301301 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973398 0.006979 -0.000882 0.229011 Ang= 26.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112250847803 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0052 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 0.007028991 -0.001556334 0.006066974 2 6 -0.002963681 0.001262190 -0.004253749 3 6 -0.004133358 -0.004809244 0.002268422 4 6 0.006994664 0.000453435 0.000320730 5 6 -0.005855825 -0.005669245 -0.004346265 6 6 0.000271522 0.007284920 -0.000680717 7 1 0.000062128 0.000182964 0.000021809 8 1 -0.000238649 -0.000100789 -0.000489237 9 1 0.000821333 -0.000444342 0.000102395 10 1 -0.001110592 0.002733486 0.000866895 11 1 0.000933807 -0.000408973 -0.000495645 12 1 -0.000448189 0.000259502 -0.000165737 13 1 0.000150969 -0.000861904 0.000272172 14 1 0.000008461 0.000887487 0.000086073 15 1 -0.000849262 0.000365775 -0.000037076 16 1 -0.000672322 0.000421071 0.000462955 ------------------------------------------------------------------- Cartesian Forces: Max 0.007284920 RMS 0.002762202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006943068 RMS 0.001401823 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08665 0.00014 0.00940 0.01082 0.01346 Eigenvalues --- 0.01615 0.02078 0.02815 0.03524 0.03653 Eigenvalues --- 0.03725 0.04185 0.04536 0.04887 0.05003 Eigenvalues --- 0.05266 0.05619 0.05696 0.06357 0.07033 Eigenvalues --- 0.07163 0.08358 0.08833 0.09569 0.10069 Eigenvalues --- 0.11640 0.15615 0.18163 0.34621 0.40162 Eigenvalues --- 0.40793 0.42674 0.44108 0.47828 0.48079 Eigenvalues --- 0.48958 0.53610 0.54576 0.56015 0.57340 Eigenvalues --- 0.59783 0.74595 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D13 D16 1 0.56953 0.55360 -0.20671 0.18506 0.17404 D30 D7 R9 D10 A11 1 0.16629 -0.14763 -0.14698 -0.14595 -0.12570 RFO step: Lambda0=2.347824229D-04 Lambda=-1.69183368D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05853702 RMS(Int)= 0.00186614 Iteration 2 RMS(Cart)= 0.00216849 RMS(Int)= 0.00073150 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00073149 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00073149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64819 -0.00694 0.00000 -0.00810 -0.00784 2.64035 R2 2.60581 0.00335 0.00000 0.01385 0.01423 2.62004 R3 2.08317 -0.00057 0.00000 -0.00254 -0.00254 2.08063 R4 2.62771 -0.00370 0.00000 -0.02018 -0.02029 2.60742 R5 2.08163 -0.00036 0.00000 -0.00011 -0.00011 2.08153 R6 3.88815 -0.00007 0.00000 0.13902 0.13888 4.02703 R7 2.07881 0.00009 0.00000 -0.00247 -0.00247 2.07634 R8 2.08090 0.00006 0.00000 -0.00153 -0.00153 2.07937 R9 2.60989 0.00505 0.00000 0.01011 0.00986 2.61975 R10 2.08001 0.00020 0.00000 -0.00291 -0.00291 2.07710 R11 2.08184 0.00059 0.00000 -0.00309 -0.00309 2.07875 R12 4.08779 -0.00566 0.00000 -0.10020 -0.10024 3.98755 R13 2.07589 0.00006 0.00000 0.00242 0.00242 2.07832 R14 2.07758 0.00023 0.00000 0.00001 0.00001 2.07758 R15 2.07551 -0.00028 0.00000 0.00031 0.00031 2.07582 R16 2.08155 -0.00057 0.00000 -0.00217 -0.00217 2.07937 A1 2.11010 0.00078 0.00000 0.00100 0.00156 2.11166 A2 2.06471 -0.00005 0.00000 0.00748 0.00699 2.07170 A3 2.09651 -0.00067 0.00000 -0.01163 -0.01201 2.08450 A4 2.11495 -0.00049 0.00000 -0.00998 -0.00986 2.10509 A5 2.07031 -0.00004 0.00000 0.00524 0.00495 2.07526 A6 2.08339 0.00058 0.00000 0.00843 0.00830 2.09169 A7 1.73478 0.00200 0.00000 -0.00431 -0.00505 1.72973 A8 2.07965 0.00015 0.00000 0.01176 0.01142 2.09107 A9 2.11101 -0.00057 0.00000 0.01272 0.01184 2.12285 A10 1.77293 -0.00094 0.00000 -0.00209 -0.00103 1.77190 A11 1.61235 -0.00104 0.00000 -0.05654 -0.05679 1.55555 A12 1.99727 0.00034 0.00000 0.00384 0.00296 2.00023 A13 1.92961 -0.00247 0.00000 -0.01553 -0.01833 1.91128 A14 1.64434 -0.00038 0.00000 -0.05926 -0.05751 1.58684 A15 1.54178 0.00337 0.00000 0.04491 0.04592 1.58770 A16 2.07988 0.00080 0.00000 0.02248 0.02163 2.10151 A17 2.09365 -0.00069 0.00000 -0.00673 -0.00665 2.08701 A18 2.01066 -0.00030 0.00000 -0.00198 -0.00144 2.00922 A19 1.90953 0.00002 0.00000 0.00955 0.00663 1.91616 A20 2.11177 -0.00013 0.00000 -0.01857 -0.01877 2.09300 A21 2.08882 0.00008 0.00000 0.00408 0.00440 2.09323 A22 1.58453 -0.00054 0.00000 -0.00073 0.00088 1.58541 A23 1.56094 0.00035 0.00000 0.01818 0.01892 1.57986 A24 2.00958 0.00012 0.00000 0.00421 0.00397 2.01355 A25 1.72986 0.00034 0.00000 -0.00387 -0.00532 1.72454 A26 2.10936 -0.00028 0.00000 -0.01686 -0.01705 2.09231 A27 2.11025 0.00013 0.00000 0.00922 0.00961 2.11986 A28 1.77121 -0.00020 0.00000 0.01418 0.01529 1.78651 A29 1.53340 0.00000 0.00000 0.01449 0.01444 1.54783 A30 2.00210 0.00011 0.00000 -0.00050 -0.00078 2.00132 D1 0.00603 0.00007 0.00000 -0.02701 -0.02732 -0.02129 D2 2.96402 0.00049 0.00000 -0.00301 -0.00387 2.96015 D3 -2.97088 -0.00029 0.00000 -0.00424 -0.00373 -2.97461 D4 -0.01289 0.00012 0.00000 0.01976 0.01972 0.00683 D5 -1.01106 -0.00097 0.00000 -0.04481 -0.04365 -1.05471 D6 -2.91891 -0.00085 0.00000 -0.05312 -0.05228 -2.97119 D7 0.61166 -0.00074 0.00000 -0.02828 -0.02795 0.58371 D8 1.96287 -0.00054 0.00000 -0.06618 -0.06561 1.89726 D9 0.05502 -0.00042 0.00000 -0.07449 -0.07424 -0.01922 D10 -2.69759 -0.00031 0.00000 -0.04964 -0.04992 -2.74751 D11 1.07373 0.00031 0.00000 -0.01160 -0.01305 1.06067 D12 2.97588 0.00053 0.00000 -0.01259 -0.01341 2.96246 D13 -0.64595 0.00044 0.00000 0.05537 0.05514 -0.59081 D14 -1.88291 -0.00004 0.00000 -0.03543 -0.03635 -1.91926 D15 0.01924 0.00017 0.00000 -0.03642 -0.03672 -0.01747 D16 2.68060 0.00008 0.00000 0.03154 0.03184 2.71244 D17 -0.97725 0.00060 0.00000 0.09308 0.09230 -0.88495 D18 1.17540 0.00048 0.00000 0.08356 0.08413 1.25953 D19 -3.09802 0.00040 0.00000 0.08447 0.08401 -3.01401 D20 -3.11608 0.00004 0.00000 0.08267 0.08217 -3.03391 D21 -0.96343 -0.00008 0.00000 0.07315 0.07399 -0.88944 D22 1.04634 -0.00015 0.00000 0.07406 0.07387 1.12021 D23 1.15055 0.00008 0.00000 0.09298 0.09243 1.24297 D24 -2.97999 -0.00003 0.00000 0.08346 0.08426 -2.89573 D25 -0.97022 -0.00011 0.00000 0.08437 0.08414 -0.88609 D26 0.08209 -0.00186 0.00000 -0.12737 -0.12689 -0.04480 D27 -1.71938 -0.00112 0.00000 -0.12379 -0.12313 -1.84251 D28 1.84280 -0.00137 0.00000 -0.09668 -0.09675 1.74605 D29 -1.79257 -0.00010 0.00000 -0.05346 -0.05269 -1.84526 D30 2.68915 0.00064 0.00000 -0.04988 -0.04893 2.64022 D31 -0.03186 0.00039 0.00000 -0.02277 -0.02255 -0.05441 D32 1.83428 0.00040 0.00000 -0.08455 -0.08473 1.74955 D33 0.03281 0.00114 0.00000 -0.08097 -0.08097 -0.04816 D34 -2.68820 0.00089 0.00000 -0.05386 -0.05459 -2.74279 D35 0.83898 0.00001 0.00000 0.11264 0.11338 0.95236 D36 3.00737 -0.00024 0.00000 0.09788 0.09821 3.10558 D37 -1.27236 -0.00014 0.00000 0.10111 0.10156 -1.17080 D38 2.99320 -0.00036 0.00000 0.09448 0.09494 3.08814 D39 -1.12159 -0.00061 0.00000 0.07973 0.07977 -1.04182 D40 0.88186 -0.00051 0.00000 0.08295 0.08312 0.96499 D41 -1.28048 -0.00023 0.00000 0.09889 0.09921 -1.18127 D42 0.88791 -0.00048 0.00000 0.08413 0.08404 0.97195 D43 2.89136 -0.00038 0.00000 0.08736 0.08739 2.97876 Item Value Threshold Converged? Maximum Force 0.006943 0.000450 NO RMS Force 0.001402 0.000300 NO Maximum Displacement 0.195014 0.001800 NO RMS Displacement 0.058792 0.001200 NO Predicted change in Energy=-9.636040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.737845 -2.603488 -0.657186 2 6 0 0.468115 -2.539713 0.045525 3 6 0 1.381818 -1.539498 -0.216255 4 6 0 0.180974 0.151170 0.274485 5 6 0 -1.034808 0.062800 -0.385766 6 6 0 -1.057504 -1.652665 -1.614288 7 1 0 2.243104 -1.398121 0.451171 8 1 0 0.614632 -3.202758 0.912818 9 1 0 0.251265 -0.087451 1.345120 10 1 0 0.955676 0.834572 -0.103476 11 1 0 -1.235562 0.707121 -1.254158 12 1 0 -1.925078 -0.296725 0.149829 13 1 0 -2.069684 -1.623559 -2.040069 14 1 0 -1.510222 -3.311389 -0.318710 15 1 0 1.514824 -1.129965 -1.228862 16 1 0 -0.282662 -1.184110 -2.239478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397215 0.000000 3 C 2.412358 1.379788 0.000000 4 C 3.049653 2.715829 2.131011 0.000000 5 C 2.696470 3.036093 2.904509 1.386314 0.000000 6 C 1.386467 2.422673 2.813822 2.890521 2.110118 7 H 3.401092 2.149039 1.098753 2.585323 3.685031 8 H 2.157135 1.101496 2.151701 3.441564 3.882118 9 H 3.364226 2.783804 2.413397 1.099154 2.161602 10 H 3.872321 3.412582 2.414648 1.100025 2.153450 11 H 3.400622 3.890196 3.602113 2.156944 1.099799 12 H 2.716975 3.281653 3.551628 2.156758 1.099410 13 H 2.155556 3.410200 3.904643 3.684059 2.579049 14 H 1.101024 2.154522 3.393227 3.898889 3.408176 15 H 2.751837 2.169574 1.100355 2.383383 2.938387 16 H 2.173815 2.760899 2.643904 2.884084 2.357277 6 7 8 9 10 6 C 0.000000 7 H 3.901913 0.000000 8 H 3.403688 2.474218 0.000000 9 H 3.594560 2.546453 3.166080 0.000000 10 H 3.538614 2.636289 4.177224 1.856004 0.000000 11 H 2.393739 4.409229 4.837991 3.098104 2.478273 12 H 2.388172 4.321761 3.934121 2.491783 3.105276 13 H 1.098474 4.985704 4.291732 4.382458 4.352655 14 H 2.152868 4.282611 2.458346 4.032981 4.828661 15 H 2.653044 1.850624 3.113457 3.051033 2.332069 16 H 1.100357 3.696605 3.849292 3.786434 3.189211 11 12 13 14 15 11 H 0.000000 12 H 1.858580 0.000000 13 H 2.597208 2.564577 0.000000 14 H 4.135084 3.078933 2.474842 0.000000 15 H 3.307589 3.798421 3.708152 3.838996 0.000000 16 H 2.335729 3.032123 1.851034 3.117943 2.062822 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.229954 0.735975 -0.285993 2 6 0 1.272079 -0.660520 -0.301360 3 6 0 0.437511 -1.397652 0.513469 4 6 0 -1.442071 -0.733207 -0.239454 5 6 0 -1.465173 0.652597 -0.269121 6 6 0 0.334575 1.414256 0.526732 7 1 0 0.358084 -2.484586 0.373744 8 1 0 1.867630 -1.166680 -1.077514 9 1 0 -1.294121 -1.307100 -1.165142 10 1 0 -1.973174 -1.268068 0.561738 11 1 0 -2.049754 1.207641 0.479043 12 1 0 -1.283890 1.184178 -1.214245 13 1 0 0.202859 2.498567 0.410259 14 1 0 1.789121 1.290314 -1.055600 15 1 0 0.144228 -1.041513 1.512434 16 1 0 0.037767 1.018558 1.509643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3820600 3.8566072 2.4647389 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2391372010 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991561 -0.003630 0.000172 -0.129592 Ang= -14.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111889547906 A.U. after 13 cycles NFock= 12 Conv=0.90D-08 -V/T= 1.0052 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 -0.001896291 0.002949112 -0.002560910 2 6 -0.001363899 -0.001518810 -0.001778923 3 6 0.002474790 0.003079479 0.001979431 4 6 -0.002254878 -0.000145236 -0.002626533 5 6 0.002535438 -0.000395829 0.002382446 6 6 0.001096570 -0.002741332 0.003173847 7 1 0.000275292 0.000376030 0.000120704 8 1 -0.000480457 0.000115666 0.000021994 9 1 -0.000148165 -0.001154152 -0.000452434 10 1 0.000338398 -0.000233340 0.000058885 11 1 0.000189976 -0.000536048 -0.000596261 12 1 -0.000397130 0.001112177 0.000677508 13 1 -0.000324647 0.000265628 0.000325247 14 1 0.000118403 -0.000647782 -0.000160464 15 1 -0.000320753 0.000255383 0.000121614 16 1 0.000157353 -0.000780947 -0.000686151 ------------------------------------------------------------------- Cartesian Forces: Max 0.003173847 RMS 0.001410782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004076003 RMS 0.000781083 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08663 0.00107 0.00961 0.01095 0.01387 Eigenvalues --- 0.01605 0.02089 0.02809 0.03525 0.03657 Eigenvalues --- 0.03724 0.04176 0.04514 0.04888 0.05056 Eigenvalues --- 0.05267 0.05645 0.05723 0.06348 0.07052 Eigenvalues --- 0.07215 0.08451 0.08847 0.09487 0.10128 Eigenvalues --- 0.11543 0.15519 0.17995 0.34656 0.40186 Eigenvalues --- 0.40812 0.42750 0.44090 0.47831 0.48079 Eigenvalues --- 0.48959 0.53612 0.54574 0.56016 0.57334 Eigenvalues --- 0.59782 0.74260 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D13 D16 1 0.56982 0.55258 -0.20607 0.18764 0.17693 D30 R9 D7 D10 A11 1 0.16717 -0.14851 -0.14629 -0.14479 -0.12430 RFO step: Lambda0=1.198188167D-07 Lambda=-4.25606646D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01647244 RMS(Int)= 0.00015265 Iteration 2 RMS(Cart)= 0.00016506 RMS(Int)= 0.00004113 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64035 0.00043 0.00000 0.00221 0.00220 2.64255 R2 2.62004 -0.00408 0.00000 -0.01129 -0.01128 2.60876 R3 2.08063 0.00028 0.00000 0.00139 0.00139 2.08202 R4 2.60742 0.00256 0.00000 0.00566 0.00564 2.61306 R5 2.08153 -0.00012 0.00000 0.00061 0.00061 2.08213 R6 4.02703 -0.00177 0.00000 -0.01912 -0.01910 4.00793 R7 2.07634 0.00034 0.00000 0.00035 0.00035 2.07669 R8 2.07937 -0.00006 0.00000 0.00034 0.00034 2.07971 R9 2.61975 -0.00291 0.00000 -0.00674 -0.00673 2.61302 R10 2.07710 -0.00020 0.00000 0.00056 0.00056 2.07766 R11 2.07875 0.00007 0.00000 0.00058 0.00058 2.07932 R12 3.98755 0.00062 0.00000 0.01523 0.01522 4.00277 R13 2.07832 0.00012 0.00000 0.00054 0.00054 2.07886 R14 2.07758 0.00029 0.00000 0.00058 0.00058 2.07816 R15 2.07582 0.00018 0.00000 0.00070 0.00070 2.07651 R16 2.07937 0.00017 0.00000 0.00065 0.00065 2.08003 A1 2.11166 -0.00002 0.00000 0.00294 0.00289 2.11455 A2 2.07170 -0.00031 0.00000 -0.00767 -0.00770 2.06400 A3 2.08450 0.00032 0.00000 0.00691 0.00691 2.09141 A4 2.10509 0.00082 0.00000 0.01445 0.01434 2.11943 A5 2.07526 -0.00083 0.00000 -0.01176 -0.01179 2.06346 A6 2.09169 -0.00007 0.00000 -0.00556 -0.00559 2.08610 A7 1.72973 -0.00091 0.00000 0.00196 0.00186 1.73159 A8 2.09107 0.00082 0.00000 0.00106 0.00107 2.09213 A9 2.12285 -0.00052 0.00000 -0.00275 -0.00275 2.12010 A10 1.77190 0.00050 0.00000 0.00245 0.00251 1.77441 A11 1.55555 -0.00024 0.00000 -0.00686 -0.00686 1.54870 A12 2.00023 -0.00007 0.00000 0.00249 0.00249 2.00273 A13 1.91128 0.00113 0.00000 0.00829 0.00819 1.91947 A14 1.58684 -0.00022 0.00000 -0.00389 -0.00382 1.58301 A15 1.58770 -0.00128 0.00000 -0.01078 -0.01075 1.57695 A16 2.10151 -0.00080 0.00000 -0.00355 -0.00353 2.09798 A17 2.08701 0.00076 0.00000 0.00412 0.00415 2.09115 A18 2.00922 0.00017 0.00000 0.00200 0.00195 2.01117 A19 1.91616 0.00013 0.00000 0.00459 0.00445 1.92061 A20 2.09300 0.00003 0.00000 0.00403 0.00403 2.09703 A21 2.09323 -0.00016 0.00000 -0.00184 -0.00183 2.09140 A22 1.58541 -0.00012 0.00000 -0.01078 -0.01070 1.57471 A23 1.57986 0.00025 0.00000 0.00540 0.00545 1.58531 A24 2.01355 0.00001 0.00000 -0.00217 -0.00217 2.01139 A25 1.72454 0.00020 0.00000 0.00189 0.00181 1.72635 A26 2.09231 -0.00011 0.00000 0.00461 0.00460 2.09691 A27 2.11986 -0.00009 0.00000 -0.00249 -0.00248 2.11738 A28 1.78651 -0.00007 0.00000 -0.01019 -0.01010 1.77641 A29 1.54783 0.00025 0.00000 0.00578 0.00577 1.55360 A30 2.00132 0.00004 0.00000 -0.00138 -0.00137 1.99994 D1 -0.02129 0.00050 0.00000 0.01875 0.01872 -0.00257 D2 2.96015 -0.00010 0.00000 -0.00225 -0.00229 2.95786 D3 -2.97461 0.00053 0.00000 0.00475 0.00482 -2.96979 D4 0.00683 -0.00007 0.00000 -0.01625 -0.01618 -0.00936 D5 -1.05471 0.00047 0.00000 0.00784 0.00793 -1.04678 D6 -2.97119 0.00046 0.00000 0.01722 0.01726 -2.95393 D7 0.58371 0.00087 0.00000 0.01540 0.01541 0.59912 D8 1.89726 0.00037 0.00000 0.02039 0.02048 1.91774 D9 -0.01922 0.00036 0.00000 0.02977 0.02981 0.01059 D10 -2.74751 0.00078 0.00000 0.02795 0.02796 -2.71954 D11 1.06067 -0.00099 0.00000 -0.01913 -0.01921 1.04146 D12 2.96246 -0.00068 0.00000 -0.01448 -0.01454 2.94792 D13 -0.59081 -0.00002 0.00000 -0.01160 -0.01163 -0.60244 D14 -1.91926 -0.00031 0.00000 0.00261 0.00259 -1.91667 D15 -0.01747 -0.00001 0.00000 0.00726 0.00726 -0.01021 D16 2.71244 0.00065 0.00000 0.01014 0.01017 2.72261 D17 -0.88495 0.00118 0.00000 0.00274 0.00273 -0.88222 D18 1.25953 0.00049 0.00000 -0.00075 -0.00076 1.25877 D19 -3.01401 0.00062 0.00000 0.00087 0.00089 -3.01312 D20 -3.03391 0.00045 0.00000 0.00012 0.00011 -3.03381 D21 -0.88944 -0.00023 0.00000 -0.00337 -0.00338 -0.89282 D22 1.12021 -0.00010 0.00000 -0.00174 -0.00173 1.11849 D23 1.24297 0.00053 0.00000 -0.00113 -0.00114 1.24183 D24 -2.89573 -0.00015 0.00000 -0.00462 -0.00463 -2.90036 D25 -0.88609 -0.00002 0.00000 -0.00299 -0.00297 -0.88906 D26 -0.04480 0.00062 0.00000 0.02021 0.02023 -0.02457 D27 -1.84251 0.00066 0.00000 0.02865 0.02868 -1.81383 D28 1.74605 0.00094 0.00000 0.02915 0.02915 1.77519 D29 -1.84526 0.00051 0.00000 0.02121 0.02124 -1.82402 D30 2.64022 0.00056 0.00000 0.02966 0.02969 2.66991 D31 -0.05441 0.00084 0.00000 0.03016 0.03016 -0.02425 D32 1.74955 0.00014 0.00000 0.01425 0.01425 1.76379 D33 -0.04816 0.00019 0.00000 0.02269 0.02270 -0.02546 D34 -2.74279 0.00046 0.00000 0.02320 0.02317 -2.71962 D35 0.95236 0.00005 0.00000 -0.02529 -0.02525 0.92711 D36 3.10558 -0.00002 0.00000 -0.02300 -0.02297 3.08261 D37 -1.17080 0.00008 0.00000 -0.02387 -0.02385 -1.19465 D38 3.08814 0.00006 0.00000 -0.02446 -0.02444 3.06370 D39 -1.04182 0.00000 0.00000 -0.02217 -0.02216 -1.06398 D40 0.96499 0.00010 0.00000 -0.02304 -0.02304 0.94195 D41 -1.18127 0.00008 0.00000 -0.02671 -0.02670 -1.20798 D42 0.97195 0.00001 0.00000 -0.02442 -0.02442 0.94753 D43 2.97876 0.00011 0.00000 -0.02529 -0.02531 2.95345 Item Value Threshold Converged? Maximum Force 0.004076 0.000450 NO RMS Force 0.000781 0.000300 NO Maximum Displacement 0.054232 0.001800 NO RMS Displacement 0.016451 0.001200 NO Predicted change in Energy=-2.163778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.739547 -2.604313 -0.660722 2 6 0 0.473238 -2.537413 0.032195 3 6 0 1.387436 -1.528618 -0.209946 4 6 0 0.181235 0.146692 0.276523 5 6 0 -1.027420 0.068254 -0.390565 6 6 0 -1.071134 -1.661200 -1.612751 7 1 0 2.242410 -1.390820 0.466583 8 1 0 0.615675 -3.202736 0.898832 9 1 0 0.240403 -0.104069 1.345358 10 1 0 0.965280 0.826178 -0.089950 11 1 0 -1.214591 0.700534 -1.271119 12 1 0 -1.927047 -0.268027 0.145123 13 1 0 -2.091192 -1.622729 -2.019520 14 1 0 -1.497886 -3.325627 -0.316488 15 1 0 1.524295 -1.106816 -1.217187 16 1 0 -0.304110 -1.203069 -2.255664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398377 0.000000 3 C 2.425774 1.382772 0.000000 4 C 3.048655 2.710974 2.120905 0.000000 5 C 2.701568 3.036478 2.900716 1.382753 0.000000 6 C 1.380497 2.420472 2.833727 2.899355 2.118174 7 H 3.411078 2.152519 1.098935 2.578470 3.681764 8 H 2.151034 1.101818 2.151203 3.434337 3.880938 9 H 3.351996 2.774846 2.400832 1.099450 2.156501 10 H 3.873046 3.401583 2.395346 1.100331 2.153060 11 H 3.394152 3.877073 3.586887 2.156448 1.100084 12 H 2.741856 3.305182 3.563841 2.152698 1.099716 13 H 2.153319 3.409176 3.922279 3.683285 2.577698 14 H 1.101757 2.151323 3.400835 3.902321 3.427135 15 H 2.770764 2.170780 1.100537 2.367754 2.928368 16 H 2.167240 2.760261 2.674373 2.910220 2.370238 6 7 8 9 10 6 C 0.000000 7 H 3.921264 0.000000 8 H 3.395543 2.473084 0.000000 9 H 3.590988 2.536929 3.153086 0.000000 10 H 3.557099 2.618371 4.163179 1.857663 0.000000 11 H 2.390623 4.398207 4.826394 3.100055 2.482496 12 H 2.400758 4.329939 3.955506 2.482999 3.101305 13 H 1.098844 5.001459 4.282561 4.366356 4.366051 14 H 2.152379 4.283281 2.441157 4.020176 4.832804 15 H 2.683294 1.852411 3.113841 3.036530 2.306432 16 H 1.100703 3.732377 3.846494 3.804162 3.227926 11 12 13 14 15 11 H 0.000000 12 H 1.857805 0.000000 13 H 2.593469 2.558875 0.000000 14 H 4.147475 3.121888 2.480361 0.000000 15 H 3.281908 3.804105 3.739204 3.855899 0.000000 16 H 2.328521 3.044996 1.850822 3.112998 2.104937 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.267222 0.675564 -0.284661 2 6 0 1.236753 -0.722472 -0.289640 3 6 0 0.355160 -1.427423 0.509043 4 6 0 -1.473105 -0.659808 -0.243586 5 6 0 -1.433836 0.722282 -0.260644 6 6 0 0.413702 1.405686 0.517959 7 1 0 0.222232 -2.507572 0.356504 8 1 0 1.807452 -1.253398 -1.068372 9 1 0 -1.343709 -1.228389 -1.175661 10 1 0 -2.027167 -1.181594 0.551073 11 1 0 -1.974536 1.299891 0.503683 12 1 0 -1.249797 1.252644 -1.206276 13 1 0 0.325218 2.492751 0.384103 14 1 0 1.867681 1.186973 -1.053933 15 1 0 0.068294 -1.064411 1.507598 16 1 0 0.108957 1.040132 1.510455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3658397 3.8671574 2.4557838 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2018030259 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999672 -0.000190 0.000168 0.025604 Ang= -2.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111689868810 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0052 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 0.001593820 -0.000785829 0.000855385 2 6 0.000506024 0.000915884 -0.000305883 3 6 -0.001464355 -0.001142861 0.000314397 4 6 0.000071888 0.000654886 -0.000493162 5 6 -0.000399384 0.000340411 0.000788401 6 6 -0.000201413 0.000637231 -0.001003061 7 1 0.000044099 0.000023719 -0.000092737 8 1 0.000167178 -0.000168497 -0.000028051 9 1 -0.000106160 -0.000386009 -0.000086821 10 1 0.000070195 0.000071677 0.000179076 11 1 0.000292012 -0.000281586 -0.000244960 12 1 -0.000241468 0.000286351 0.000042885 13 1 -0.000143007 -0.000082746 0.000165785 14 1 -0.000205269 0.000133894 -0.000055213 15 1 -0.000186438 -0.000289270 -0.000115531 16 1 0.000202279 0.000072746 0.000079491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001593820 RMS 0.000512374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001649850 RMS 0.000298932 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08678 -0.00201 0.01004 0.01083 0.01382 Eigenvalues --- 0.01615 0.01979 0.02782 0.03521 0.03655 Eigenvalues --- 0.03769 0.04218 0.04495 0.04885 0.05117 Eigenvalues --- 0.05269 0.05628 0.05750 0.06328 0.07009 Eigenvalues --- 0.07182 0.08456 0.08923 0.09608 0.10088 Eigenvalues --- 0.11559 0.15685 0.18171 0.34963 0.40225 Eigenvalues --- 0.40830 0.42898 0.44113 0.47832 0.48079 Eigenvalues --- 0.48964 0.53614 0.54575 0.56016 0.57354 Eigenvalues --- 0.59789 0.74359 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D13 D16 1 0.57052 0.55214 -0.20160 0.18502 0.17823 D30 R9 D7 D10 A11 1 0.17316 -0.14929 -0.14369 -0.13914 -0.12610 RFO step: Lambda0=1.016712738D-06 Lambda=-2.12040239D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07847499 RMS(Int)= 0.00348877 Iteration 2 RMS(Cart)= 0.00410376 RMS(Int)= 0.00090459 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00090458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64255 -0.00092 0.00000 -0.01120 -0.01080 2.63175 R2 2.60876 0.00098 0.00000 0.02043 0.02006 2.62882 R3 2.08202 0.00004 0.00000 0.00010 0.00010 2.08212 R4 2.61306 -0.00165 0.00000 -0.02290 -0.02211 2.59095 R5 2.08213 0.00010 0.00000 0.00188 0.00188 2.08401 R6 4.00793 0.00034 0.00000 -0.00937 -0.00939 3.99854 R7 2.07669 -0.00002 0.00000 0.00161 0.00161 2.07830 R8 2.07971 -0.00003 0.00000 0.00113 0.00113 2.08084 R9 2.61302 -0.00018 0.00000 0.00310 0.00276 2.61578 R10 2.07766 0.00000 0.00000 0.00083 0.00083 2.07849 R11 2.07932 0.00003 0.00000 0.00064 0.00064 2.07996 R12 4.00277 0.00030 0.00000 0.02956 0.02927 4.03204 R13 2.07886 -0.00002 0.00000 0.00070 0.00070 2.07956 R14 2.07816 0.00013 0.00000 -0.00037 -0.00037 2.07779 R15 2.07651 0.00007 0.00000 0.00086 0.00086 2.07737 R16 2.08003 0.00012 0.00000 0.00178 0.00178 2.08181 A1 2.11455 -0.00002 0.00000 0.00211 0.00126 2.11581 A2 2.06400 0.00025 0.00000 0.01951 0.01975 2.08375 A3 2.09141 -0.00023 0.00000 -0.01874 -0.01837 2.07304 A4 2.11943 -0.00039 0.00000 -0.01964 -0.01932 2.10011 A5 2.06346 0.00026 0.00000 0.00953 0.00926 2.07272 A6 2.08610 0.00015 0.00000 0.00932 0.00914 2.09524 A7 1.73159 0.00079 0.00000 0.01490 0.01308 1.74467 A8 2.09213 -0.00019 0.00000 -0.00261 -0.00289 2.08924 A9 2.12010 -0.00007 0.00000 -0.01197 -0.01193 2.10817 A10 1.77441 -0.00025 0.00000 -0.00456 -0.00314 1.77127 A11 1.54870 -0.00023 0.00000 0.02570 0.02587 1.57457 A12 2.00273 0.00012 0.00000 0.00028 0.00000 2.00272 A13 1.91947 -0.00003 0.00000 -0.00511 -0.00878 1.91069 A14 1.58301 -0.00021 0.00000 0.02354 0.02442 1.60743 A15 1.57695 0.00014 0.00000 -0.02280 -0.02061 1.55634 A16 2.09798 0.00005 0.00000 -0.00762 -0.00690 2.09108 A17 2.09115 -0.00003 0.00000 0.00640 0.00605 2.09720 A18 2.01117 0.00002 0.00000 0.00342 0.00340 2.01457 A19 1.92061 -0.00058 0.00000 -0.00872 -0.01266 1.90795 A20 2.09703 0.00002 0.00000 -0.01513 -0.01476 2.08227 A21 2.09140 0.00008 0.00000 0.01926 0.01938 2.11078 A22 1.57471 -0.00009 0.00000 -0.00195 -0.00119 1.57352 A23 1.58531 0.00052 0.00000 -0.00117 0.00120 1.58651 A24 2.01139 -0.00002 0.00000 0.00108 0.00089 2.01228 A25 1.72635 0.00035 0.00000 0.04111 0.03953 1.76587 A26 2.09691 -0.00003 0.00000 -0.01534 -0.01480 2.08211 A27 2.11738 -0.00014 0.00000 -0.00132 -0.00142 2.11596 A28 1.77641 -0.00020 0.00000 -0.01673 -0.01519 1.76122 A29 1.55360 -0.00013 0.00000 -0.01621 -0.01635 1.53725 A30 1.99994 0.00015 0.00000 0.01297 0.01270 2.01264 D1 -0.00257 -0.00014 0.00000 0.02060 0.02101 0.01844 D2 2.95786 -0.00004 0.00000 0.01673 0.01634 2.97420 D3 -2.96979 -0.00006 0.00000 0.00362 0.00440 -2.96539 D4 -0.00936 0.00005 0.00000 -0.00024 -0.00027 -0.00963 D5 -1.04678 -0.00005 0.00000 0.02059 0.02221 -1.02457 D6 -2.95393 -0.00004 0.00000 0.01901 0.02004 -2.93389 D7 0.59912 -0.00002 0.00000 0.02662 0.02704 0.62616 D8 1.91774 -0.00009 0.00000 0.04163 0.04247 1.96020 D9 0.01059 -0.00008 0.00000 0.04006 0.04030 0.05089 D10 -2.71954 -0.00006 0.00000 0.04766 0.04729 -2.67225 D11 1.04146 0.00002 0.00000 0.00856 0.00704 1.04851 D12 2.94792 0.00018 0.00000 0.01196 0.01084 2.95876 D13 -0.60244 -0.00018 0.00000 -0.02888 -0.02919 -0.63163 D14 -1.91667 -0.00010 0.00000 0.01250 0.01182 -1.90485 D15 -0.01021 0.00006 0.00000 0.01590 0.01561 0.00540 D16 2.72261 -0.00030 0.00000 -0.02494 -0.02442 2.69819 D17 -0.88222 -0.00012 0.00000 -0.13378 -0.13446 -1.01669 D18 1.25877 -0.00016 0.00000 -0.13302 -0.13350 1.12527 D19 -3.01312 -0.00014 0.00000 -0.12969 -0.13045 3.13962 D20 -3.03381 -0.00012 0.00000 -0.13474 -0.13495 3.11443 D21 -0.89282 -0.00016 0.00000 -0.13399 -0.13399 -1.02681 D22 1.11849 -0.00014 0.00000 -0.13065 -0.13093 0.98755 D23 1.24183 -0.00018 0.00000 -0.14029 -0.14042 1.10141 D24 -2.90036 -0.00022 0.00000 -0.13954 -0.13946 -3.03982 D25 -0.88906 -0.00020 0.00000 -0.13620 -0.13641 -1.02547 D26 -0.02457 -0.00042 0.00000 0.14833 0.14703 0.12246 D27 -1.81383 0.00007 0.00000 0.16429 0.16407 -1.64975 D28 1.77519 -0.00012 0.00000 0.15078 0.14965 1.92484 D29 -1.82402 -0.00017 0.00000 0.12595 0.12572 -1.69830 D30 2.66991 0.00033 0.00000 0.14190 0.14275 2.81267 D31 -0.02425 0.00014 0.00000 0.12840 0.12833 0.10408 D32 1.76379 -0.00028 0.00000 0.11947 0.11833 1.88213 D33 -0.02546 0.00022 0.00000 0.13543 0.13537 0.10991 D34 -2.71962 0.00002 0.00000 0.12192 0.12095 -2.59867 D35 0.92711 -0.00003 0.00000 -0.13752 -0.13787 0.78924 D36 3.08261 0.00001 0.00000 -0.14488 -0.14494 2.93768 D37 -1.19465 0.00012 0.00000 -0.13650 -0.13640 -1.33105 D38 3.06370 -0.00018 0.00000 -0.15693 -0.15727 2.90643 D39 -1.06398 -0.00015 0.00000 -0.16429 -0.16434 -1.22831 D40 0.94195 -0.00004 0.00000 -0.15591 -0.15580 0.78615 D41 -1.20798 -0.00019 0.00000 -0.15590 -0.15639 -1.36436 D42 0.94753 -0.00016 0.00000 -0.16326 -0.16345 0.78408 D43 2.95345 -0.00005 0.00000 -0.15488 -0.15491 2.79854 Item Value Threshold Converged? Maximum Force 0.001650 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.286007 0.001800 NO RMS Displacement 0.078403 0.001200 NO Predicted change in Energy=-9.412285D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.716582 -2.623969 -0.631591 2 6 0 0.508931 -2.544874 0.025198 3 6 0 1.369929 -1.510799 -0.237890 4 6 0 0.154711 0.128637 0.321292 5 6 0 -1.009510 0.116634 -0.427369 6 6 0 -1.088866 -1.677015 -1.580207 7 1 0 2.250974 -1.358849 0.402585 8 1 0 0.697821 -3.217160 0.878747 9 1 0 0.132229 -0.194546 1.372388 10 1 0 0.977335 0.809159 0.053614 11 1 0 -1.063243 0.715122 -1.349285 12 1 0 -1.977920 -0.118555 0.037182 13 1 0 -2.129155 -1.650750 -1.934552 14 1 0 -1.464951 -3.358463 -0.293290 15 1 0 1.463244 -1.099992 -1.255251 16 1 0 -0.347901 -1.228361 -2.260871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392663 0.000000 3 C 2.397431 1.371074 0.000000 4 C 3.040391 2.713080 2.115937 0.000000 5 C 2.763769 3.097435 2.888974 1.384213 0.000000 6 C 1.391111 2.425584 2.806263 2.902165 2.133662 7 H 3.387689 2.140979 1.099790 2.571681 3.673776 8 H 2.152564 1.102812 2.147155 3.435125 3.966750 9 H 3.261672 2.735118 2.420211 1.099889 2.153956 10 H 3.889116 3.386701 2.370930 1.100669 2.158353 11 H 3.432898 3.871499 3.479978 2.149001 1.100457 12 H 2.883631 3.474420 3.636220 2.165626 1.099518 13 H 2.154118 3.405815 3.891251 3.670299 2.578537 14 H 1.101810 2.158604 3.384298 3.893698 3.507379 15 H 2.731867 2.153589 1.101133 2.388991 2.877513 16 H 2.176741 2.773712 2.668925 2.960005 2.368221 6 7 8 9 10 6 C 0.000000 7 H 3.897079 0.000000 8 H 3.407456 2.468266 0.000000 9 H 3.522302 2.604841 3.114446 0.000000 10 H 3.622101 2.538542 4.119493 1.860321 0.000000 11 H 2.403394 4.284208 4.850600 3.108722 2.478089 12 H 2.415609 4.422147 4.179614 2.498255 3.097491 13 H 1.099296 4.973223 4.284867 4.262656 4.433309 14 H 2.150550 4.276774 2.463985 3.916100 4.842951 15 H 2.636629 1.853631 3.101971 3.081546 2.365184 16 H 1.101645 3.723597 3.860836 3.807870 3.356274 11 12 13 14 15 11 H 0.000000 12 H 1.858479 0.000000 13 H 2.660086 2.501645 0.000000 14 H 4.227362 3.296870 2.459917 0.000000 15 H 3.112333 3.804630 3.697312 3.821045 0.000000 16 H 2.262704 3.028148 1.859507 3.107493 2.075570 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.224179 0.755860 -0.300589 2 6 0 1.309742 -0.633764 -0.266921 3 6 0 0.462125 -1.360503 0.528842 4 6 0 -1.399210 -0.780942 -0.293795 5 6 0 -1.533320 0.594122 -0.208594 6 6 0 0.299658 1.440651 0.481403 7 1 0 0.417843 -2.454180 0.421842 8 1 0 1.939813 -1.144805 -1.013943 9 1 0 -1.163089 -1.248403 -1.260999 10 1 0 -1.905850 -1.432181 0.434679 11 1 0 -2.062527 1.031430 0.651467 12 1 0 -1.503772 1.221949 -1.110758 13 1 0 0.120314 2.508417 0.291232 14 1 0 1.791452 1.314231 -1.062434 15 1 0 0.149686 -0.980705 1.514047 16 1 0 0.037084 1.091700 1.492793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4245077 3.8057580 2.4419421 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1248719156 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999093 0.002186 -0.000173 -0.042530 Ang= 4.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112587404559 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0053 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 -0.009142922 0.004808634 -0.010220105 2 6 -0.007393451 -0.008403940 0.005005185 3 6 0.013072414 0.009050978 -0.001519084 4 6 -0.001370642 -0.001080317 -0.000718657 5 6 0.002778404 -0.001865371 -0.000988070 6 6 0.001631618 -0.005179428 0.006786750 7 1 0.000149858 0.000955140 -0.000165473 8 1 -0.000329321 0.000045510 -0.000385873 9 1 0.000020191 0.000950293 0.000101617 10 1 -0.000111933 -0.000632990 -0.000327735 11 1 -0.001044283 0.001089223 0.000617803 12 1 0.001270177 -0.001610080 -0.000109179 13 1 0.000833629 0.000141233 -0.000709793 14 1 0.000620977 0.000255995 0.001292838 15 1 -0.000030157 0.001942133 0.000482897 16 1 -0.000954558 -0.000467014 0.000856878 ------------------------------------------------------------------- Cartesian Forces: Max 0.013072414 RMS 0.003890835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014753582 RMS 0.002205455 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08691 0.00092 0.01031 0.01130 0.01362 Eigenvalues --- 0.01599 0.02011 0.02544 0.03534 0.03668 Eigenvalues --- 0.03772 0.04193 0.04490 0.04880 0.05122 Eigenvalues --- 0.05274 0.05640 0.05730 0.06321 0.07021 Eigenvalues --- 0.07181 0.08470 0.08990 0.09812 0.10059 Eigenvalues --- 0.11726 0.15739 0.18429 0.36270 0.40331 Eigenvalues --- 0.40827 0.43432 0.44378 0.47840 0.48081 Eigenvalues --- 0.49012 0.53620 0.54582 0.56020 0.57482 Eigenvalues --- 0.59828 0.74926 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D13 D30 1 0.57412 0.54941 -0.20015 0.18202 0.17648 D16 R9 D7 D10 A11 1 0.17603 -0.14775 -0.14252 -0.13798 -0.12860 RFO step: Lambda0=2.446241879D-06 Lambda=-1.63529679D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02570439 RMS(Int)= 0.00039465 Iteration 2 RMS(Cart)= 0.00043828 RMS(Int)= 0.00011653 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00011653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63175 0.00578 0.00000 0.00908 0.00904 2.64079 R2 2.62882 -0.00860 0.00000 -0.02116 -0.02128 2.60754 R3 2.08212 -0.00020 0.00000 0.00014 0.00014 2.08226 R4 2.59095 0.01475 0.00000 0.03111 0.03119 2.62215 R5 2.08401 -0.00038 0.00000 -0.00246 -0.00246 2.08155 R6 3.99854 -0.00169 0.00000 -0.00123 -0.00115 3.99739 R7 2.07830 0.00016 0.00000 -0.00166 -0.00166 2.07664 R8 2.08084 0.00028 0.00000 -0.00054 -0.00054 2.08030 R9 2.61578 -0.00108 0.00000 -0.00104 -0.00100 2.61478 R10 2.07849 -0.00018 0.00000 -0.00023 -0.00023 2.07826 R11 2.07996 -0.00040 0.00000 -0.00040 -0.00040 2.07956 R12 4.03204 -0.00099 0.00000 -0.02403 -0.02410 4.00794 R13 2.07956 0.00013 0.00000 0.00016 0.00016 2.07972 R14 2.07779 -0.00082 0.00000 0.00040 0.00040 2.07819 R15 2.07737 -0.00056 0.00000 0.00014 0.00014 2.07751 R16 2.08181 -0.00136 0.00000 -0.00063 -0.00063 2.08117 A1 2.11581 0.00070 0.00000 0.00110 0.00095 2.11676 A2 2.08375 -0.00165 0.00000 -0.01915 -0.01915 2.06460 A3 2.07304 0.00089 0.00000 0.01547 0.01546 2.08849 A4 2.10011 0.00080 0.00000 0.01314 0.01323 2.11334 A5 2.07272 -0.00068 0.00000 -0.00203 -0.00210 2.07062 A6 2.09524 -0.00013 0.00000 -0.00915 -0.00924 2.08599 A7 1.74467 -0.00445 0.00000 -0.02317 -0.02316 1.72151 A8 2.08924 0.00209 0.00000 0.00757 0.00738 2.09662 A9 2.10817 -0.00010 0.00000 0.00738 0.00687 2.11504 A10 1.77127 0.00133 0.00000 0.00817 0.00829 1.77956 A11 1.57457 0.00047 0.00000 -0.02225 -0.02218 1.55239 A12 2.00272 -0.00083 0.00000 0.00121 0.00109 2.00381 A13 1.91069 0.00031 0.00000 -0.00176 -0.00176 1.90893 A14 1.60743 0.00121 0.00000 -0.00393 -0.00402 1.60341 A15 1.55634 -0.00136 0.00000 0.00801 0.00811 1.56444 A16 2.09108 -0.00094 0.00000 0.00202 0.00209 2.09317 A17 2.09720 0.00090 0.00000 -0.00127 -0.00135 2.09585 A18 2.01457 -0.00003 0.00000 -0.00179 -0.00178 2.01279 A19 1.90795 0.00319 0.00000 0.01882 0.01864 1.92659 A20 2.08227 -0.00058 0.00000 0.00521 0.00502 2.08728 A21 2.11078 0.00011 0.00000 -0.01132 -0.01124 2.09954 A22 1.57352 0.00053 0.00000 0.00863 0.00843 1.58195 A23 1.58651 -0.00318 0.00000 -0.01439 -0.01415 1.57236 A24 2.01228 0.00020 0.00000 0.00054 0.00055 2.01283 A25 1.76587 -0.00086 0.00000 -0.02057 -0.02063 1.74525 A26 2.08211 -0.00044 0.00000 0.00855 0.00862 2.09073 A27 2.11596 0.00086 0.00000 0.00162 0.00162 2.11758 A28 1.76122 0.00092 0.00000 0.01027 0.01044 1.77166 A29 1.53725 -0.00015 0.00000 0.00775 0.00770 1.54495 A30 2.01264 -0.00033 0.00000 -0.00909 -0.00915 2.00349 D1 0.01844 0.00026 0.00000 -0.00729 -0.00711 0.01133 D2 2.97420 0.00018 0.00000 0.00366 0.00380 2.97801 D3 -2.96539 0.00068 0.00000 0.01047 0.01047 -2.95492 D4 -0.00963 0.00060 0.00000 0.02143 0.02139 0.01176 D5 -1.02457 0.00086 0.00000 -0.00632 -0.00608 -1.03066 D6 -2.93389 0.00049 0.00000 -0.00862 -0.00846 -2.94235 D7 0.62616 0.00036 0.00000 -0.00949 -0.00939 0.61677 D8 1.96020 0.00022 0.00000 -0.02702 -0.02697 1.93323 D9 0.05089 -0.00015 0.00000 -0.02933 -0.02935 0.02154 D10 -2.67225 -0.00028 0.00000 -0.03020 -0.03027 -2.70252 D11 1.04851 -0.00049 0.00000 0.00437 0.00428 1.05279 D12 2.95876 -0.00103 0.00000 0.00178 0.00165 2.96042 D13 -0.63163 0.00173 0.00000 0.04338 0.04341 -0.58822 D14 -1.90485 -0.00036 0.00000 -0.00752 -0.00752 -1.91237 D15 0.00540 -0.00090 0.00000 -0.01011 -0.01015 -0.00475 D16 2.69819 0.00187 0.00000 0.03148 0.03161 2.72980 D17 -1.01669 0.00160 0.00000 0.03436 0.03406 -0.98262 D18 1.12527 0.00120 0.00000 0.03435 0.03411 1.15937 D19 3.13962 0.00112 0.00000 0.03283 0.03257 -3.11099 D20 3.11443 0.00050 0.00000 0.03171 0.03163 -3.13712 D21 -1.02681 0.00009 0.00000 0.03170 0.03168 -0.99513 D22 0.98755 0.00001 0.00000 0.03017 0.03014 1.01769 D23 1.10141 0.00111 0.00000 0.03469 0.03479 1.13620 D24 -3.03982 0.00070 0.00000 0.03468 0.03483 -3.00499 D25 -1.02547 0.00062 0.00000 0.03315 0.03330 -0.99217 D26 0.12246 0.00266 0.00000 -0.02822 -0.02837 0.09409 D27 -1.64975 0.00022 0.00000 -0.05352 -0.05361 -1.70336 D28 1.92484 0.00090 0.00000 -0.03902 -0.03913 1.88571 D29 -1.69830 0.00140 0.00000 -0.02310 -0.02316 -1.72147 D30 2.81267 -0.00104 0.00000 -0.04839 -0.04840 2.76426 D31 0.10408 -0.00035 0.00000 -0.03389 -0.03393 0.07015 D32 1.88213 0.00159 0.00000 -0.01997 -0.02004 1.86209 D33 0.10991 -0.00085 0.00000 -0.04527 -0.04528 0.06463 D34 -2.59867 -0.00016 0.00000 -0.03077 -0.03080 -2.62948 D35 0.78924 0.00089 0.00000 0.03595 0.03586 0.82510 D36 2.93768 0.00043 0.00000 0.04153 0.04144 2.97912 D37 -1.33105 0.00011 0.00000 0.03435 0.03431 -1.29674 D38 2.90643 0.00117 0.00000 0.04922 0.04925 2.95568 D39 -1.22831 0.00071 0.00000 0.05479 0.05482 -1.17349 D40 0.78615 0.00039 0.00000 0.04761 0.04769 0.83384 D41 -1.36436 0.00134 0.00000 0.04977 0.04974 -1.31463 D42 0.78408 0.00089 0.00000 0.05534 0.05532 0.83939 D43 2.79854 0.00057 0.00000 0.04816 0.04818 2.84672 Item Value Threshold Converged? Maximum Force 0.014754 0.000450 NO RMS Force 0.002205 0.000300 NO Maximum Displacement 0.123053 0.001800 NO RMS Displacement 0.025731 0.001200 NO Predicted change in Energy=-8.611322D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734107 -2.611028 -0.641697 2 6 0 0.490607 -2.536300 0.027147 3 6 0 1.387802 -1.510377 -0.233437 4 6 0 0.165033 0.127171 0.312352 5 6 0 -1.006776 0.090039 -0.422536 6 6 0 -1.089100 -1.676719 -1.593028 7 1 0 2.263949 -1.366135 0.413993 8 1 0 0.666022 -3.206158 0.883796 9 1 0 0.160768 -0.181507 1.367903 10 1 0 0.973537 0.816992 0.026916 11 1 0 -1.100415 0.708868 -1.327781 12 1 0 -1.956080 -0.183672 0.060483 13 1 0 -2.122228 -1.643836 -1.967441 14 1 0 -1.484413 -3.331644 -0.278514 15 1 0 1.482050 -1.077892 -1.241378 16 1 0 -0.339605 -1.231580 -2.266076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397448 0.000000 3 C 2.424996 1.387581 0.000000 4 C 3.035852 2.698410 2.115328 0.000000 5 C 2.723627 3.056474 2.886364 1.383682 0.000000 6 C 1.379849 2.420604 2.830407 2.908151 2.120911 7 H 3.413587 2.159554 1.098911 2.577933 3.676665 8 H 2.154453 1.101511 2.155191 3.418862 3.920417 9 H 3.277479 2.729738 2.415740 1.099767 2.154662 10 H 3.887726 3.387889 2.378244 1.100457 2.156874 11 H 3.409781 3.859832 3.509111 2.151689 1.100539 12 H 2.806838 3.394445 3.609444 2.158514 1.099729 13 H 2.149404 3.406139 3.917256 3.683136 2.576293 14 H 1.101884 2.150978 3.401274 3.877266 3.457859 15 H 2.760702 2.172342 1.100850 2.366598 2.868592 16 H 2.167283 2.765939 2.682030 2.957897 2.364410 6 7 8 9 10 6 C 0.000000 7 H 3.920144 0.000000 8 H 3.399161 2.481888 0.000000 9 H 3.544706 2.595507 3.104538 0.000000 10 H 3.619017 2.565353 4.124869 1.858989 0.000000 11 H 2.400315 4.319532 4.831025 3.106455 2.479551 12 H 2.390595 4.396798 4.085179 2.488051 3.095983 13 H 1.099373 4.998690 4.283076 4.298255 4.429097 14 H 2.150115 4.288707 2.447669 3.916717 4.831768 15 H 2.663280 1.853296 3.116373 3.059026 2.336181 16 H 1.101310 3.738899 3.851225 3.815603 3.343471 11 12 13 14 15 11 H 0.000000 12 H 1.859050 0.000000 13 H 2.643574 2.504429 0.000000 14 H 4.192154 3.201112 2.471432 0.000000 15 H 3.141512 3.783545 3.719984 3.847910 0.000000 16 H 2.285731 3.020593 1.853883 3.109864 2.095722 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.267487 0.673601 -0.295633 2 6 0 1.243765 -0.723508 -0.276002 3 6 0 0.349954 -1.413610 0.530374 4 6 0 -1.454119 -0.671462 -0.287643 5 6 0 -1.454818 0.710529 -0.219245 6 6 0 0.413735 1.415849 0.494404 7 1 0 0.224417 -2.498846 0.411589 8 1 0 1.828363 -1.272096 -1.031398 9 1 0 -1.267015 -1.173215 -1.248228 10 1 0 -2.021936 -1.260467 0.448333 11 1 0 -1.975234 1.213372 0.609912 12 1 0 -1.334692 1.311223 -1.132557 13 1 0 0.317777 2.498268 0.327728 14 1 0 1.863008 1.174930 -1.075488 15 1 0 0.044315 -1.017854 1.511104 16 1 0 0.124976 1.076293 1.501481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3734475 3.8592408 2.4544855 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1864148357 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999217 -0.001536 0.000783 0.039523 Ang= -4.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111852825705 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0052 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 0.001852128 -0.001517375 0.002675417 2 6 0.003760364 0.003925136 -0.001676556 3 6 -0.004829144 -0.003269821 0.001330102 4 6 0.000426905 -0.000950429 -0.000380943 5 6 -0.000018589 0.000027477 -0.000273203 6 6 -0.000731681 0.002379013 -0.001942696 7 1 -0.000451438 -0.000275048 0.000025411 8 1 -0.000111086 0.000036494 -0.000105899 9 1 -0.000070353 0.000633210 0.000066624 10 1 -0.000033755 -0.000267625 -0.000165594 11 1 -0.000517152 0.000397115 0.000422386 12 1 0.000436533 -0.000439196 0.000028086 13 1 0.000272404 0.000145265 -0.000295399 14 1 -0.000094904 -0.000060051 0.000058425 15 1 0.000293717 -0.000517141 0.000030959 16 1 -0.000183947 -0.000247023 0.000202880 ------------------------------------------------------------------- Cartesian Forces: Max 0.004829144 RMS 0.001405334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005842750 RMS 0.000747738 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08667 -0.00603 0.00999 0.01119 0.01248 Eigenvalues --- 0.01645 0.01970 0.02617 0.03519 0.03660 Eigenvalues --- 0.03755 0.04201 0.04433 0.04898 0.05111 Eigenvalues --- 0.05282 0.05650 0.05729 0.06267 0.07022 Eigenvalues --- 0.07212 0.08498 0.09008 0.09784 0.10124 Eigenvalues --- 0.11700 0.15693 0.18429 0.37432 0.40438 Eigenvalues --- 0.40833 0.43915 0.44701 0.47842 0.48084 Eigenvalues --- 0.49016 0.53623 0.54631 0.56020 0.57494 Eigenvalues --- 0.59842 0.74871 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D13 D30 1 0.57495 0.54924 -0.20099 0.17810 0.17701 D16 R9 D7 D10 A11 1 0.17303 -0.15042 -0.14242 -0.13642 -0.12549 RFO step: Lambda0=2.362848190D-06 Lambda=-6.29049642D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07632147 RMS(Int)= 0.00343946 Iteration 2 RMS(Cart)= 0.00400772 RMS(Int)= 0.00092324 Iteration 3 RMS(Cart)= 0.00000456 RMS(Int)= 0.00092323 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64079 -0.00098 0.00000 0.00107 0.00194 2.64274 R2 2.60754 0.00260 0.00000 0.02706 0.02750 2.63504 R3 2.08226 0.00012 0.00000 -0.00135 -0.00135 2.08091 R4 2.62215 -0.00584 0.00000 -0.07400 -0.07354 2.54861 R5 2.08155 -0.00012 0.00000 0.00347 0.00347 2.08502 R6 3.99739 -0.00047 0.00000 0.06974 0.06939 4.06678 R7 2.07664 -0.00038 0.00000 -0.00133 -0.00133 2.07531 R8 2.08030 -0.00021 0.00000 -0.00104 -0.00104 2.07927 R9 2.61478 -0.00033 0.00000 -0.00641 -0.00729 2.60749 R10 2.07826 -0.00011 0.00000 -0.00217 -0.00217 2.07609 R11 2.07956 -0.00015 0.00000 -0.00263 -0.00263 2.07694 R12 4.00794 -0.00048 0.00000 -0.06585 -0.06609 3.94185 R13 2.07972 -0.00008 0.00000 -0.00075 -0.00075 2.07897 R14 2.07819 -0.00026 0.00000 0.00106 0.00106 2.07925 R15 2.07751 -0.00015 0.00000 -0.00142 -0.00142 2.07610 R16 2.08117 -0.00035 0.00000 -0.00236 -0.00236 2.07882 A1 2.11676 -0.00016 0.00000 -0.01198 -0.01246 2.10430 A2 2.06460 0.00011 0.00000 0.00250 0.00241 2.06701 A3 2.08849 0.00005 0.00000 0.00439 0.00438 2.09287 A4 2.11334 0.00036 0.00000 0.01647 0.01617 2.12951 A5 2.07062 -0.00031 0.00000 -0.02647 -0.02640 2.04422 A6 2.08599 -0.00006 0.00000 0.01036 0.01053 2.09652 A7 1.72151 0.00074 0.00000 0.00757 0.00598 1.72750 A8 2.09662 -0.00048 0.00000 0.00400 0.00428 2.10089 A9 2.11504 0.00013 0.00000 0.01241 0.01212 2.12716 A10 1.77956 -0.00027 0.00000 -0.00887 -0.00779 1.77177 A11 1.55239 0.00008 0.00000 -0.03408 -0.03389 1.51851 A12 2.00381 0.00014 0.00000 -0.00309 -0.00361 2.00020 A13 1.90893 0.00021 0.00000 0.01672 0.01204 1.92097 A14 1.60341 -0.00034 0.00000 -0.04183 -0.03986 1.56355 A15 1.56444 0.00031 0.00000 0.01174 0.01347 1.57791 A16 2.09317 0.00015 0.00000 0.00337 0.00361 2.09679 A17 2.09585 -0.00022 0.00000 0.00470 0.00494 2.10079 A18 2.01279 -0.00002 0.00000 -0.00322 -0.00337 2.00942 A19 1.92659 -0.00057 0.00000 -0.00827 -0.01278 1.91382 A20 2.08728 0.00040 0.00000 0.01591 0.01639 2.10367 A21 2.09954 -0.00035 0.00000 -0.02516 -0.02505 2.07448 A22 1.58195 -0.00001 0.00000 0.02172 0.02355 1.60550 A23 1.57236 0.00058 0.00000 0.02445 0.02623 1.59858 A24 2.01283 -0.00004 0.00000 -0.00685 -0.00766 2.00518 A25 1.74525 -0.00052 0.00000 -0.01502 -0.01655 1.72870 A26 2.09073 0.00043 0.00000 0.00811 0.00852 2.09925 A27 2.11758 -0.00026 0.00000 -0.00608 -0.00619 2.11139 A28 1.77166 0.00009 0.00000 0.01432 0.01533 1.78699 A29 1.54495 0.00036 0.00000 0.03127 0.03142 1.57637 A30 2.00349 -0.00015 0.00000 -0.01416 -0.01469 1.98880 D1 0.01133 -0.00006 0.00000 -0.01825 -0.01825 -0.00693 D2 2.97801 -0.00010 0.00000 -0.01492 -0.01540 2.96261 D3 -2.95492 -0.00009 0.00000 0.01440 0.01480 -2.94012 D4 0.01176 -0.00013 0.00000 0.01773 0.01765 0.02941 D5 -1.03066 -0.00016 0.00000 -0.04017 -0.03923 -1.06988 D6 -2.94235 -0.00009 0.00000 -0.05069 -0.05003 -2.99238 D7 0.61677 -0.00012 0.00000 -0.01363 -0.01352 0.60325 D8 1.93323 -0.00013 0.00000 -0.07348 -0.07299 1.86024 D9 0.02154 -0.00006 0.00000 -0.08400 -0.08380 -0.06226 D10 -2.70252 -0.00009 0.00000 -0.04694 -0.04729 -2.74982 D11 1.05279 0.00006 0.00000 -0.02722 -0.02825 1.02454 D12 2.96042 0.00005 0.00000 -0.03146 -0.03212 2.92830 D13 -0.58822 -0.00052 0.00000 0.00607 0.00601 -0.58221 D14 -1.91237 0.00012 0.00000 -0.02696 -0.02758 -1.93995 D15 -0.00475 0.00011 0.00000 -0.03120 -0.03145 -0.03620 D16 2.72980 -0.00046 0.00000 0.00633 0.00668 2.73648 D17 -0.98262 -0.00031 0.00000 0.12617 0.12655 -0.85607 D18 1.15937 -0.00025 0.00000 0.11592 0.11616 1.27553 D19 -3.11099 -0.00025 0.00000 0.11274 0.11273 -2.99826 D20 -3.13712 0.00003 0.00000 0.12206 0.12238 -3.01474 D21 -0.99513 0.00010 0.00000 0.11180 0.11200 -0.88313 D22 1.01769 0.00009 0.00000 0.10862 0.10856 1.12626 D23 1.13620 -0.00011 0.00000 0.13362 0.13373 1.26993 D24 -3.00499 -0.00005 0.00000 0.12336 0.12334 -2.88165 D25 -0.99217 -0.00005 0.00000 0.12018 0.11991 -0.87226 D26 0.09409 -0.00082 0.00000 -0.15784 -0.15779 -0.06370 D27 -1.70336 -0.00063 0.00000 -0.18781 -0.18733 -1.89069 D28 1.88571 -0.00066 0.00000 -0.14541 -0.14602 1.73969 D29 -1.72147 -0.00061 0.00000 -0.11823 -0.11756 -1.83903 D30 2.76426 -0.00042 0.00000 -0.14819 -0.14710 2.61717 D31 0.07015 -0.00044 0.00000 -0.10579 -0.10579 -0.03564 D32 1.86209 -0.00039 0.00000 -0.12990 -0.13033 1.73176 D33 0.06463 -0.00020 0.00000 -0.15986 -0.15987 -0.09523 D34 -2.62948 -0.00023 0.00000 -0.11746 -0.11856 -2.74804 D35 0.82510 -0.00043 0.00000 0.13168 0.13123 0.95633 D36 2.97912 -0.00012 0.00000 0.13995 0.13961 3.11873 D37 -1.29674 -0.00019 0.00000 0.13308 0.13305 -1.16368 D38 2.95568 -0.00013 0.00000 0.15674 0.15640 3.11208 D39 -1.17349 0.00018 0.00000 0.16501 0.16478 -1.00870 D40 0.83384 0.00011 0.00000 0.15814 0.15822 0.99207 D41 -1.31463 -0.00017 0.00000 0.15036 0.15022 -1.16441 D42 0.83939 0.00014 0.00000 0.15863 0.15860 0.99799 D43 2.84672 0.00007 0.00000 0.15175 0.15204 2.99876 Item Value Threshold Converged? Maximum Force 0.005843 0.000450 NO RMS Force 0.000748 0.000300 NO Maximum Displacement 0.323006 0.001800 NO RMS Displacement 0.076360 0.001200 NO Predicted change in Energy=-2.720944D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730461 -2.596923 -0.653704 2 6 0 0.487084 -2.533417 0.031342 3 6 0 1.390702 -1.560617 -0.205377 4 6 0 0.170512 0.150826 0.256582 5 6 0 -1.041976 0.057599 -0.395417 6 6 0 -1.056178 -1.637191 -1.611400 7 1 0 2.240193 -1.414300 0.475076 8 1 0 0.615522 -3.210739 0.892800 9 1 0 0.242835 -0.095930 1.324686 10 1 0 0.954584 0.821758 -0.121611 11 1 0 -1.271342 0.716693 -1.245886 12 1 0 -1.919785 -0.298848 0.164076 13 1 0 -2.065128 -1.607610 -2.045125 14 1 0 -1.502755 -3.290949 -0.287015 15 1 0 1.524536 -1.122815 -1.205916 16 1 0 -0.281299 -1.191316 -2.252411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398477 0.000000 3 C 2.402969 1.348667 0.000000 4 C 3.031584 2.712216 2.152047 0.000000 5 C 2.685189 3.038669 2.927910 1.379826 0.000000 6 C 1.394402 2.425588 2.823116 2.862015 2.085936 7 H 3.390801 2.126667 1.098208 2.604024 3.700929 8 H 2.140121 1.103345 2.128333 3.450062 3.884435 9 H 3.334111 2.770151 2.409149 1.098620 2.152455 10 H 3.848360 3.391039 2.423411 1.099067 2.155263 11 H 3.409293 3.909807 3.654487 2.157906 1.100141 12 H 2.713744 3.286934 3.562005 2.140118 1.100289 13 H 2.167055 3.417985 3.915309 3.658967 2.557596 14 H 1.101168 2.152827 3.372359 3.865376 3.381840 15 H 2.750080 2.144041 1.100300 2.365258 2.938923 16 H 2.175624 2.758111 2.668767 2.881063 2.363651 6 7 8 9 10 6 C 0.000000 7 H 3.907572 0.000000 8 H 3.397300 2.457894 0.000000 9 H 3.561392 2.539562 3.166615 0.000000 10 H 3.508427 2.647410 4.171932 1.854862 0.000000 11 H 2.391791 4.453506 4.853757 3.092075 2.495953 12 H 2.385224 4.318145 3.929113 2.462746 3.098286 13 H 1.098624 4.992452 4.288043 4.355168 4.326707 14 H 2.165258 4.255849 2.426004 3.981558 4.793770 15 H 2.662533 1.850099 3.096827 3.016819 2.298244 16 H 1.100062 3.721133 3.843789 3.777593 3.181223 11 12 13 14 15 11 H 0.000000 12 H 1.854669 0.000000 13 H 2.582879 2.571877 0.000000 14 H 4.127248 3.054515 2.498168 0.000000 15 H 3.346986 3.797255 3.718196 3.835319 0.000000 16 H 2.373557 3.052957 1.843452 3.124611 2.088273 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.061958 0.948651 -0.287510 2 6 0 1.373522 -0.414677 -0.285472 3 6 0 0.719497 -1.296331 0.498005 4 6 0 -1.279364 -0.976361 -0.232393 5 6 0 -1.560932 0.374038 -0.264995 6 6 0 0.044579 1.444770 0.526837 7 1 0 0.840534 -2.376292 0.339589 8 1 0 2.061563 -0.774629 -1.069312 9 1 0 -1.017750 -1.507754 -1.157674 10 1 0 -1.682583 -1.608757 0.570999 11 1 0 -2.262158 0.816349 0.458161 12 1 0 -1.485040 0.909363 -1.223277 13 1 0 -0.291373 2.485460 0.421602 14 1 0 1.490706 1.583237 -1.078741 15 1 0 0.338628 -1.019050 1.492346 16 1 0 -0.148086 1.011531 1.519470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987802 3.8741892 2.4682195 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4042816951 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993019 -0.001667 -0.001492 -0.117932 Ang= -13.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113358024560 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0053 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 -0.007077047 0.010437408 -0.011346140 2 6 -0.024003634 -0.027501399 0.008272226 3 6 0.025766676 0.025604796 -0.006676689 4 6 0.000980933 0.003317788 0.001103915 5 6 -0.002523151 0.001744235 0.002709652 6 6 0.002975541 -0.012250816 0.007154924 7 1 0.001748527 0.000576578 0.000194635 8 1 0.000337100 -0.000362138 0.001081682 9 1 0.000457329 -0.001214589 0.000203721 10 1 0.000318482 0.000047543 -0.000365060 11 1 0.001204459 -0.001454789 -0.001512249 12 1 -0.001445826 0.000325305 -0.000122631 13 1 -0.000755949 -0.000087263 0.001652436 14 1 0.000252641 -0.000353768 -0.001564720 15 1 0.000768026 0.000940815 -0.000918616 16 1 0.000995892 0.000230293 0.000132916 ------------------------------------------------------------------- Cartesian Forces: Max 0.027501399 RMS 0.008312971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036551770 RMS 0.004387910 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08624 -0.00409 0.00275 0.01100 0.01166 Eigenvalues --- 0.01634 0.02024 0.02616 0.03443 0.03665 Eigenvalues --- 0.03789 0.04186 0.04505 0.04908 0.05081 Eigenvalues --- 0.05287 0.05640 0.05747 0.06377 0.07052 Eigenvalues --- 0.07216 0.08570 0.08978 0.09714 0.10267 Eigenvalues --- 0.11544 0.15847 0.18240 0.39629 0.40705 Eigenvalues --- 0.41468 0.44151 0.47833 0.47912 0.48880 Eigenvalues --- 0.49382 0.53632 0.55244 0.56019 0.57485 Eigenvalues --- 0.59942 0.74784 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D13 D30 1 0.57908 0.54694 -0.20331 0.17922 0.17703 D16 R9 D7 D10 A11 1 0.17245 -0.14996 -0.14414 -0.13655 -0.11916 RFO step: Lambda0=6.289134398D-07 Lambda=-5.43980960D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.665 Iteration 1 RMS(Cart)= 0.04989945 RMS(Int)= 0.00168678 Iteration 2 RMS(Cart)= 0.00166222 RMS(Int)= 0.00091587 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00091587 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64274 0.00351 0.00000 -0.00281 -0.00210 2.64064 R2 2.63504 -0.01267 0.00000 -0.01498 -0.01443 2.62061 R3 2.08091 -0.00048 0.00000 -0.00015 -0.00015 2.08076 R4 2.54861 0.03655 0.00000 0.08546 0.08566 2.63427 R5 2.08502 0.00111 0.00000 -0.00020 -0.00020 2.08482 R6 4.06678 0.00106 0.00000 0.16148 0.16126 4.22804 R7 2.07531 0.00155 0.00000 -0.00611 -0.00611 2.06920 R8 2.07927 0.00130 0.00000 -0.00350 -0.00350 2.07577 R9 2.60749 0.00365 0.00000 0.00077 0.00007 2.60757 R10 2.07609 0.00050 0.00000 -0.00283 -0.00283 2.07327 R11 2.07694 0.00038 0.00000 -0.00656 -0.00656 2.07038 R12 3.94185 0.00318 0.00000 -0.16034 -0.16063 3.78122 R13 2.07897 0.00005 0.00000 0.00491 0.00491 2.08388 R14 2.07925 0.00099 0.00000 0.00391 0.00391 2.08316 R15 2.07610 0.00004 0.00000 0.00352 0.00352 2.07962 R16 2.07882 0.00072 0.00000 0.00147 0.00147 2.08029 A1 2.10430 0.00242 0.00000 0.00720 0.00705 2.11135 A2 2.06701 -0.00058 0.00000 -0.00097 -0.00112 2.06589 A3 2.09287 -0.00181 0.00000 -0.01197 -0.01201 2.08086 A4 2.12951 -0.00383 0.00000 -0.00049 -0.00090 2.12862 A5 2.04422 0.00227 0.00000 0.00271 0.00292 2.04713 A6 2.09652 0.00148 0.00000 -0.00557 -0.00556 2.09097 A7 1.72750 -0.00353 0.00000 -0.01727 -0.01778 1.70972 A8 2.10089 0.00209 0.00000 0.00908 0.00902 2.10991 A9 2.12716 -0.00100 0.00000 0.00156 -0.00093 2.12623 A10 1.77177 0.00143 0.00000 0.00466 0.00448 1.77625 A11 1.51851 0.00117 0.00000 -0.06823 -0.06769 1.45081 A12 2.00020 -0.00078 0.00000 0.01744 0.01644 2.01664 A13 1.92097 0.00005 0.00000 0.01085 0.00960 1.93057 A14 1.56355 0.00159 0.00000 -0.08921 -0.08854 1.47501 A15 1.57791 -0.00226 0.00000 -0.03744 -0.03644 1.54147 A16 2.09679 -0.00092 0.00000 0.00336 0.00107 2.09786 A17 2.10079 0.00112 0.00000 0.02894 0.02820 2.12899 A18 2.00942 0.00005 0.00000 0.01443 0.01021 2.01963 A19 1.91382 0.00214 0.00000 -0.00221 -0.00323 1.91058 A20 2.10367 -0.00193 0.00000 -0.00981 -0.01027 2.09340 A21 2.07448 0.00204 0.00000 -0.00971 -0.01130 2.06319 A22 1.60550 0.00006 0.00000 0.03059 0.03122 1.63671 A23 1.59858 -0.00271 0.00000 0.06934 0.06988 1.66847 A24 2.00518 0.00005 0.00000 -0.02645 -0.02925 1.97593 A25 1.72870 0.00283 0.00000 0.03783 0.03841 1.76711 A26 2.09925 -0.00240 0.00000 -0.01700 -0.01757 2.08168 A27 2.11139 0.00132 0.00000 -0.00743 -0.01078 2.10061 A28 1.78699 -0.00067 0.00000 -0.00820 -0.00814 1.77885 A29 1.57637 -0.00193 0.00000 0.06292 0.06276 1.63913 A30 1.98880 0.00100 0.00000 -0.01532 -0.01630 1.97251 D1 -0.00693 0.00021 0.00000 0.05203 0.05246 0.04553 D2 2.96261 -0.00011 0.00000 0.02940 0.02998 2.99259 D3 -2.94012 0.00026 0.00000 0.08457 0.08469 -2.85543 D4 0.02941 -0.00006 0.00000 0.06194 0.06222 0.09163 D5 -1.06988 0.00099 0.00000 -0.06990 -0.07020 -1.14008 D6 -2.99238 0.00080 0.00000 -0.07912 -0.07916 -3.07154 D7 0.60325 0.00075 0.00000 0.02660 0.02592 0.62917 D8 1.86024 0.00110 0.00000 -0.10157 -0.10139 1.75885 D9 -0.06226 0.00091 0.00000 -0.11079 -0.11035 -0.17261 D10 -2.74982 0.00086 0.00000 -0.00507 -0.00527 -2.75509 D11 1.02454 -0.00047 0.00000 -0.10582 -0.10488 0.91966 D12 2.92830 -0.00033 0.00000 -0.10844 -0.10821 2.82008 D13 -0.58221 0.00054 0.00000 -0.01396 -0.01343 -0.59563 D14 -1.93995 -0.00020 0.00000 -0.08334 -0.08268 -2.02264 D15 -0.03620 -0.00006 0.00000 -0.08597 -0.08602 -0.12222 D16 2.73648 0.00081 0.00000 0.00851 0.00877 2.74525 D17 -0.85607 0.00185 0.00000 0.07160 0.07166 -0.78441 D18 1.27553 0.00153 0.00000 0.03958 0.03877 1.31430 D19 -2.99826 0.00160 0.00000 0.05379 0.05457 -2.94369 D20 -3.01474 0.00037 0.00000 0.06640 0.06678 -2.94796 D21 -0.88313 0.00006 0.00000 0.03438 0.03388 -0.84925 D22 1.12626 0.00013 0.00000 0.04859 0.04969 1.17595 D23 1.26993 0.00088 0.00000 0.06208 0.06265 1.33258 D24 -2.88165 0.00057 0.00000 0.03006 0.02976 -2.85189 D25 -0.87226 0.00064 0.00000 0.04427 0.04556 -0.82670 D26 -0.06370 0.00347 0.00000 -0.03951 -0.03947 -0.10316 D27 -1.89069 0.00289 0.00000 -0.07178 -0.07149 -1.96218 D28 1.73969 0.00250 0.00000 0.04059 0.03999 1.77968 D29 -1.83903 0.00189 0.00000 0.06373 0.06422 -1.77481 D30 2.61717 0.00132 0.00000 0.03147 0.03220 2.64936 D31 -0.03564 0.00093 0.00000 0.14383 0.14367 0.10804 D32 1.73176 0.00122 0.00000 -0.06475 -0.06486 1.66690 D33 -0.09523 0.00064 0.00000 -0.09702 -0.09688 -0.19212 D34 -2.74804 0.00025 0.00000 0.01535 0.01459 -2.73344 D35 0.95633 0.00300 0.00000 0.04719 0.04745 1.00379 D36 3.11873 0.00124 0.00000 0.04013 0.04001 -3.12444 D37 -1.16368 0.00173 0.00000 0.03885 0.03797 -1.12571 D38 3.11208 0.00151 0.00000 0.04961 0.04953 -3.12157 D39 -1.00870 -0.00026 0.00000 0.04256 0.04209 -0.96662 D40 0.99207 0.00023 0.00000 0.04128 0.04005 1.03212 D41 -1.16441 0.00142 0.00000 0.02810 0.02882 -1.13559 D42 0.99799 -0.00035 0.00000 0.02105 0.02137 1.01936 D43 2.99876 0.00014 0.00000 0.01977 0.01933 3.01810 Item Value Threshold Converged? Maximum Force 0.036552 0.000450 NO RMS Force 0.004388 0.000300 NO Maximum Displacement 0.172209 0.001800 NO RMS Displacement 0.049776 0.001200 NO Predicted change in Energy=-2.954371D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731024 -2.578387 -0.643481 2 6 0 0.501734 -2.584286 0.014474 3 6 0 1.451457 -1.584330 -0.188837 4 6 0 0.136559 0.179349 0.219033 5 6 0 -1.079298 0.036379 -0.417583 6 6 0 -1.039046 -1.596620 -1.573196 7 1 0 2.264508 -1.427227 0.527570 8 1 0 0.629704 -3.301868 0.842625 9 1 0 0.246981 -0.114555 1.270275 10 1 0 0.928901 0.821774 -0.180734 11 1 0 -1.346970 0.708014 -1.250227 12 1 0 -1.948265 -0.278486 0.183212 13 1 0 -2.042088 -1.579704 -2.025626 14 1 0 -1.536009 -3.219612 -0.252042 15 1 0 1.579203 -1.096605 -1.164745 16 1 0 -0.259305 -1.197617 -2.240018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397366 0.000000 3 C 2.440917 1.393994 0.000000 4 C 3.016910 2.795153 2.237382 0.000000 5 C 2.647513 3.090990 3.013925 1.379866 0.000000 6 C 1.386765 2.422846 2.849422 2.783559 2.000936 7 H 3.416100 2.170121 1.094976 2.684110 3.770477 8 H 2.140915 1.103238 2.165439 3.570845 3.956350 9 H 3.269469 2.782357 2.395832 1.097125 2.151898 10 H 3.811900 3.438288 2.462208 1.095595 2.169288 11 H 3.398230 3.982012 3.769959 2.153851 1.102741 12 H 2.730319 3.368632 3.660841 2.134804 1.102360 13 H 2.150949 3.412070 3.946983 3.588770 2.474770 14 H 1.101088 2.151062 3.406332 3.817373 3.292031 15 H 2.793661 2.182817 1.098449 2.371524 2.984884 16 H 2.162863 2.754045 2.698814 2.845993 2.348702 6 7 8 9 10 6 C 0.000000 7 H 3.918594 0.000000 8 H 3.395408 2.507214 0.000000 9 H 3.454810 2.518955 3.238568 0.000000 10 H 3.414732 2.709897 4.259249 1.856651 0.000000 11 H 2.347438 4.556599 4.936236 3.093580 2.517211 12 H 2.376789 4.380142 4.027603 2.455134 3.101792 13 H 1.100487 5.008875 4.281493 4.271939 4.242346 14 H 2.150937 4.273684 2.428040 3.890744 4.734308 15 H 2.696678 1.855500 3.129579 2.944242 2.251966 16 H 1.100841 3.752585 3.836783 3.708303 3.119363 11 12 13 14 15 11 H 0.000000 12 H 1.841056 0.000000 13 H 2.513581 2.565334 0.000000 14 H 4.056891 3.001603 2.467998 0.000000 15 H 3.438961 3.863850 3.753432 3.878754 0.000000 16 H 2.407100 3.093450 1.835830 3.109741 2.132259 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760850 1.186585 -0.267395 2 6 0 1.479207 -0.011899 -0.282581 3 6 0 1.086025 -1.117450 0.470004 4 6 0 -1.031267 -1.240233 -0.242652 5 6 0 -1.611607 0.011549 -0.259303 6 6 0 -0.351805 1.341436 0.545709 7 1 0 1.459484 -2.119446 0.234412 8 1 0 2.262228 -0.122626 -1.051836 9 1 0 -0.588669 -1.655511 -1.156619 10 1 0 -1.225958 -1.959478 0.560536 11 1 0 -2.427294 0.249474 0.443608 12 1 0 -1.708530 0.528170 -1.228275 13 1 0 -0.935854 2.272298 0.486928 14 1 0 0.946999 1.918270 -1.068881 15 1 0 0.609649 -1.008686 1.453786 16 1 0 -0.380473 0.877609 1.543653 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4430937 3.7861417 2.4379086 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1146131125 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991432 -0.014068 -0.001170 -0.129858 Ang= -15.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114544723660 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0054 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 0.004597261 0.001496004 0.003061454 2 6 0.008430434 0.012584506 0.000977105 3 6 -0.020680242 -0.005555754 0.000594559 4 6 0.010554130 -0.008713957 0.002857088 5 6 -0.005797001 0.001879601 -0.001535091 6 6 -0.002066752 0.000847555 -0.003557780 7 1 0.001458913 -0.002390258 -0.000217574 8 1 0.001504490 0.001556822 0.000150922 9 1 -0.000347713 0.001840473 0.001737225 10 1 -0.000584652 0.001924938 -0.000784187 11 1 0.001969117 -0.000751095 -0.001877162 12 1 -0.001004539 -0.001730698 -0.000011565 13 1 -0.001785196 0.000953160 0.001544952 14 1 0.000979686 -0.003035470 -0.002116076 15 1 0.000628304 -0.001905403 -0.000586494 16 1 0.002143761 0.000999575 -0.000237375 ------------------------------------------------------------------- Cartesian Forces: Max 0.020680242 RMS 0.004658268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018506469 RMS 0.002495976 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08644 -0.00096 0.00814 0.01129 0.01165 Eigenvalues --- 0.01643 0.02029 0.02670 0.03516 0.03675 Eigenvalues --- 0.03785 0.04186 0.04517 0.04906 0.05106 Eigenvalues --- 0.05277 0.05655 0.05770 0.06368 0.07068 Eigenvalues --- 0.07223 0.08620 0.08929 0.09632 0.10201 Eigenvalues --- 0.11484 0.15910 0.18147 0.39867 0.40726 Eigenvalues --- 0.41739 0.44162 0.47834 0.48008 0.48929 Eigenvalues --- 0.51687 0.53651 0.55761 0.56043 0.57824 Eigenvalues --- 0.60137 0.74979 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D13 D16 1 0.60288 0.52027 -0.20352 0.18171 0.17284 D30 R9 D7 D10 D28 1 0.17162 -0.14990 -0.14447 -0.13178 -0.11051 RFO step: Lambda0=1.390959565D-04 Lambda=-4.64867931D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.645 Iteration 1 RMS(Cart)= 0.06813813 RMS(Int)= 0.00242917 Iteration 2 RMS(Cart)= 0.00282043 RMS(Int)= 0.00103695 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00103694 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00103694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64064 -0.00250 0.00000 -0.00206 -0.00115 2.63949 R2 2.62061 0.00223 0.00000 -0.00708 -0.00623 2.61437 R3 2.08076 0.00030 0.00000 0.00069 0.00069 2.08144 R4 2.63427 -0.01851 0.00000 0.00895 0.00905 2.64332 R5 2.08482 -0.00072 0.00000 -0.00222 -0.00222 2.08260 R6 4.22804 -0.00542 0.00000 -0.17537 -0.17567 4.05237 R7 2.06920 0.00060 0.00000 0.00361 0.00361 2.07282 R8 2.07577 -0.00025 0.00000 0.00321 0.00321 2.07898 R9 2.60757 0.00534 0.00000 0.00387 0.00295 2.61052 R10 2.07327 0.00114 0.00000 0.00374 0.00374 2.07701 R11 2.07038 0.00099 0.00000 0.00604 0.00604 2.07641 R12 3.78122 -0.00196 0.00000 0.16151 0.16118 3.94240 R13 2.08388 0.00048 0.00000 -0.00471 -0.00471 2.07917 R14 2.08316 0.00128 0.00000 -0.00372 -0.00372 2.07944 R15 2.07962 0.00101 0.00000 -0.00250 -0.00250 2.07712 R16 2.08029 0.00202 0.00000 -0.00113 -0.00113 2.07916 A1 2.11135 -0.00072 0.00000 0.00261 0.00297 2.11432 A2 2.06589 0.00002 0.00000 0.00482 0.00417 2.07006 A3 2.08086 0.00095 0.00000 0.00128 0.00077 2.08163 A4 2.12862 0.00047 0.00000 -0.01158 -0.01176 2.11686 A5 2.04713 0.00197 0.00000 0.00733 0.00741 2.05454 A6 2.09097 -0.00213 0.00000 0.00317 0.00320 2.09417 A7 1.70972 0.00340 0.00000 0.00813 0.00687 1.71659 A8 2.10991 -0.00180 0.00000 -0.00307 -0.00319 2.10673 A9 2.12623 0.00042 0.00000 -0.01149 -0.01377 2.11246 A10 1.77625 -0.00078 0.00000 -0.00451 -0.00377 1.77248 A11 1.45081 0.00097 0.00000 0.07905 0.07965 1.53046 A12 2.01664 0.00047 0.00000 -0.00696 -0.00825 2.00839 A13 1.93057 -0.00252 0.00000 0.00171 -0.00190 1.92867 A14 1.47501 0.00117 0.00000 0.09470 0.09648 1.57149 A15 1.54147 0.00271 0.00000 0.01346 0.01515 1.55663 A16 2.09786 0.00100 0.00000 -0.00868 -0.01125 2.08660 A17 2.12899 -0.00166 0.00000 -0.01480 -0.01540 2.11360 A18 2.01963 0.00036 0.00000 -0.00762 -0.01083 2.00880 A19 1.91058 -0.00137 0.00000 0.00875 0.00519 1.91577 A20 2.09340 0.00021 0.00000 0.00812 0.00768 2.10107 A21 2.06319 0.00032 0.00000 0.01729 0.01645 2.07963 A22 1.63671 -0.00103 0.00000 -0.02943 -0.02749 1.60922 A23 1.66847 0.00072 0.00000 -0.07407 -0.07254 1.59593 A24 1.97593 0.00049 0.00000 0.02774 0.02488 2.00081 A25 1.76711 -0.00086 0.00000 -0.01625 -0.01668 1.75042 A26 2.08168 0.00110 0.00000 0.00682 0.00623 2.08792 A27 2.10061 -0.00096 0.00000 0.01713 0.01540 2.11601 A28 1.77885 -0.00058 0.00000 -0.00069 0.00006 1.77891 A29 1.63913 -0.00028 0.00000 -0.06388 -0.06387 1.57526 A30 1.97251 0.00075 0.00000 0.01856 0.01745 1.98995 D1 0.04553 -0.00130 0.00000 -0.02702 -0.02669 0.01885 D2 2.99259 0.00027 0.00000 -0.03284 -0.03281 2.95978 D3 -2.85543 -0.00263 0.00000 -0.06825 -0.06780 -2.92323 D4 0.09163 -0.00106 0.00000 -0.07407 -0.07392 0.01771 D5 -1.14008 -0.00004 0.00000 0.07316 0.07406 -1.06602 D6 -3.07154 0.00078 0.00000 0.08205 0.08264 -2.98890 D7 0.62917 -0.00124 0.00000 -0.00851 -0.00868 0.62048 D8 1.75885 0.00118 0.00000 0.11522 0.11591 1.87476 D9 -0.17261 0.00200 0.00000 0.12411 0.12449 -0.04812 D10 -2.75509 -0.00002 0.00000 0.03355 0.03316 -2.72192 D11 0.91966 0.00293 0.00000 0.09192 0.09140 1.01107 D12 2.82008 0.00366 0.00000 0.09087 0.09035 2.91044 D13 -0.59563 -0.00034 0.00000 -0.00526 -0.00489 -0.60052 D14 -2.02264 0.00087 0.00000 0.09749 0.09726 -1.92538 D15 -0.12222 0.00159 0.00000 0.09644 0.09621 -0.02601 D16 2.74525 -0.00241 0.00000 0.00031 0.00097 2.74622 D17 -0.78441 -0.00168 0.00000 -0.12641 -0.12674 -0.91115 D18 1.31430 -0.00043 0.00000 -0.09962 -0.09976 1.21454 D19 -2.94369 -0.00049 0.00000 -0.11647 -0.11612 -3.05981 D20 -2.94796 -0.00068 0.00000 -0.12454 -0.12454 -3.07250 D21 -0.84925 0.00056 0.00000 -0.09776 -0.09755 -0.94680 D22 1.17595 0.00050 0.00000 -0.11460 -0.11391 1.06203 D23 1.33258 -0.00136 0.00000 -0.13134 -0.13124 1.20134 D24 -2.85189 -0.00011 0.00000 -0.10455 -0.10426 -2.95615 D25 -0.82670 -0.00017 0.00000 -0.12140 -0.12062 -0.94732 D26 -0.10316 -0.00153 0.00000 0.12395 0.12436 0.02119 D27 -1.96218 0.00063 0.00000 0.15090 0.15163 -1.81055 D28 1.77968 -0.00138 0.00000 0.04607 0.04545 1.82513 D29 -1.77481 -0.00185 0.00000 0.00956 0.01067 -1.76414 D30 2.64936 0.00032 0.00000 0.03650 0.03794 2.68730 D31 0.10804 -0.00169 0.00000 -0.06832 -0.06824 0.03980 D32 1.66690 -0.00071 0.00000 0.13491 0.13455 1.80145 D33 -0.19212 0.00146 0.00000 0.16186 0.16182 -0.03030 D34 -2.73344 -0.00055 0.00000 0.05703 0.05564 -2.67780 D35 1.00379 -0.00095 0.00000 -0.11030 -0.10977 0.89402 D36 -3.12444 -0.00030 0.00000 -0.10937 -0.10929 3.04945 D37 -1.12571 0.00030 0.00000 -0.10707 -0.10718 -1.23290 D38 -3.12157 -0.00163 0.00000 -0.11235 -0.11246 3.04916 D39 -0.96662 -0.00098 0.00000 -0.11142 -0.11199 -1.07860 D40 1.03212 -0.00038 0.00000 -0.10912 -0.10988 0.92224 D41 -1.13559 -0.00119 0.00000 -0.09685 -0.09608 -1.23167 D42 1.01936 -0.00054 0.00000 -0.09592 -0.09561 0.92375 D43 3.01810 0.00007 0.00000 -0.09362 -0.09350 2.92460 Item Value Threshold Converged? Maximum Force 0.018506 0.000450 NO RMS Force 0.002496 0.000300 NO Maximum Displacement 0.267817 0.001800 NO RMS Displacement 0.068087 0.001200 NO Predicted change in Energy=-3.095608D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733645 -2.602688 -0.645014 2 6 0 0.491146 -2.554470 0.024685 3 6 0 1.413050 -1.531318 -0.219961 4 6 0 0.163108 0.139278 0.275323 5 6 0 -1.030422 0.072683 -0.417058 6 6 0 -1.069527 -1.651157 -1.591454 7 1 0 2.266302 -1.373919 0.451119 8 1 0 0.631560 -3.228219 0.885435 9 1 0 0.192255 -0.152022 1.334721 10 1 0 0.967647 0.815989 -0.044238 11 1 0 -1.205248 0.721387 -1.288358 12 1 0 -1.942580 -0.235944 0.115459 13 1 0 -2.090416 -1.625855 -1.998038 14 1 0 -1.508533 -3.294064 -0.277938 15 1 0 1.522703 -1.094719 -1.223794 16 1 0 -0.310354 -1.218740 -2.260188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396759 0.000000 3 C 2.436556 1.398784 0.000000 4 C 3.028129 2.725199 2.144424 0.000000 5 C 2.701416 3.067937 2.929543 1.381427 0.000000 6 C 1.383465 2.421483 2.838757 2.865293 2.086231 7 H 3.422144 2.174103 1.096888 2.596940 3.703347 8 H 2.144143 1.102063 2.170737 3.454232 3.918497 9 H 3.283657 2.752686 2.410359 1.099104 2.148060 10 H 3.865576 3.404672 2.395645 1.098790 2.164204 11 H 3.418447 3.915747 3.615472 2.157857 1.100247 12 H 2.764294 3.362562 3.612583 2.144825 1.100390 13 H 2.150744 3.408547 3.929983 3.655439 2.551101 14 H 1.101452 2.153439 3.412665 3.858539 3.403370 15 H 2.774899 2.180294 1.100147 2.370358 2.920975 16 H 2.168704 2.765361 2.688932 2.914996 2.362922 6 7 8 9 10 6 C 0.000000 7 H 3.921317 0.000000 8 H 3.393494 2.509868 0.000000 9 H 3.521647 2.564265 3.139718 0.000000 10 H 3.553979 2.593758 4.163275 1.854671 0.000000 11 H 2.395674 4.412227 4.868123 3.097806 2.505645 12 H 2.382981 4.372911 4.021538 2.459912 3.098627 13 H 1.099165 5.004282 4.276814 4.300006 4.373978 14 H 2.148765 4.297425 2.436755 3.919920 4.804021 15 H 2.676650 1.853707 3.129665 3.033936 2.313060 16 H 1.100243 3.743585 3.849695 3.783368 3.268615 11 12 13 14 15 11 H 0.000000 12 H 1.852254 0.000000 13 H 2.607051 2.533885 0.000000 14 H 4.151719 3.113720 2.465816 0.000000 15 H 3.277823 3.813041 3.733120 3.862661 0.000000 16 H 2.347208 3.045283 1.844745 3.109970 2.109406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.098842 0.914522 -0.285323 2 6 0 1.378742 -0.453904 -0.283237 3 6 0 0.648908 -1.343434 0.512171 4 6 0 -1.305063 -0.926801 -0.266910 5 6 0 -1.558487 0.430856 -0.237176 6 6 0 0.102997 1.442333 0.516975 7 1 0 0.722388 -2.426308 0.353588 8 1 0 2.055043 -0.839942 -1.063068 9 1 0 -1.029372 -1.406145 -1.216780 10 1 0 -1.732765 -1.600679 0.488271 11 1 0 -2.219960 0.856756 0.531984 12 1 0 -1.516750 1.004643 -1.175197 13 1 0 -0.195096 2.492993 0.392802 14 1 0 1.548182 1.543504 -1.069970 15 1 0 0.270658 -1.041553 1.500159 16 1 0 -0.097960 1.035307 1.519213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3668879 3.8521752 2.4503266 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1214905927 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988938 0.009980 0.001773 0.147980 Ang= 17.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112319969905 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 1.0053 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 0.003926005 0.001046908 0.002210939 2 6 0.008494320 0.013010867 -0.001628845 3 6 -0.017212498 -0.009349188 0.002341289 4 6 0.006380230 -0.003110721 0.002199626 5 6 -0.003910229 -0.001631350 -0.001966029 6 6 -0.000834661 0.002248240 -0.002100838 7 1 -0.000031945 -0.001611313 0.000272230 8 1 0.001869832 0.000685551 -0.000569837 9 1 0.000219147 0.000323006 0.000787983 10 1 -0.000550141 0.000843574 -0.000867380 11 1 0.001007449 -0.000429833 -0.000782892 12 1 -0.000799057 -0.000167039 0.000106738 13 1 -0.000815983 0.000642117 0.000622287 14 1 0.000629223 -0.001305225 -0.000431489 15 1 0.000463027 -0.001357771 -0.000126263 16 1 0.001165281 0.000162176 -0.000067519 ------------------------------------------------------------------- Cartesian Forces: Max 0.017212498 RMS 0.003981876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018887166 RMS 0.002292262 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08716 -0.00263 0.00746 0.01153 0.01189 Eigenvalues --- 0.01654 0.02000 0.02735 0.03465 0.03715 Eigenvalues --- 0.03784 0.04204 0.04535 0.04915 0.05097 Eigenvalues --- 0.05287 0.05645 0.05753 0.06385 0.07119 Eigenvalues --- 0.07234 0.08621 0.08994 0.09810 0.10208 Eigenvalues --- 0.11684 0.16022 0.18414 0.40027 0.40733 Eigenvalues --- 0.41937 0.44286 0.47839 0.48022 0.48955 Eigenvalues --- 0.52411 0.53663 0.55995 0.56227 0.58207 Eigenvalues --- 0.60267 0.75491 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D13 D16 1 0.59472 0.52842 -0.20314 0.18551 0.17655 D30 R9 D7 D10 D28 1 0.17240 -0.14938 -0.14779 -0.13584 -0.11652 RFO step: Lambda0=6.334594265D-05 Lambda=-2.68301189D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08520914 RMS(Int)= 0.00409704 Iteration 2 RMS(Cart)= 0.00488845 RMS(Int)= 0.00096172 Iteration 3 RMS(Cart)= 0.00000705 RMS(Int)= 0.00096169 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63949 -0.00248 0.00000 0.00049 0.00141 2.64090 R2 2.61437 0.00161 0.00000 -0.01246 -0.01212 2.60226 R3 2.08144 0.00023 0.00000 0.00187 0.00187 2.08331 R4 2.64332 -0.01889 0.00000 -0.06066 -0.06003 2.58329 R5 2.08260 -0.00063 0.00000 0.00018 0.00018 2.08278 R6 4.05237 -0.00311 0.00000 0.01802 0.01800 4.07038 R7 2.07282 -0.00009 0.00000 0.00164 0.00164 2.07446 R8 2.07898 -0.00038 0.00000 0.00018 0.00018 2.07915 R9 2.61052 0.00330 0.00000 0.00613 0.00520 2.61572 R10 2.07701 0.00068 0.00000 -0.00056 -0.00056 2.07644 R11 2.07641 0.00037 0.00000 -0.00193 -0.00193 2.07448 R12 3.94240 -0.00260 0.00000 -0.00314 -0.00376 3.93865 R13 2.07917 0.00021 0.00000 0.00277 0.00277 2.08193 R14 2.07944 0.00076 0.00000 0.00031 0.00031 2.07975 R15 2.07712 0.00054 0.00000 0.00146 0.00146 2.07858 R16 2.07916 0.00091 0.00000 0.00046 0.00046 2.07962 A1 2.11432 -0.00039 0.00000 0.01110 0.00964 2.12396 A2 2.07006 -0.00033 0.00000 -0.02307 -0.02246 2.04760 A3 2.08163 0.00086 0.00000 0.01224 0.01304 2.09467 A4 2.11686 0.00063 0.00000 -0.00101 -0.00254 2.11431 A5 2.05454 0.00169 0.00000 0.03018 0.03055 2.08509 A6 2.09417 -0.00209 0.00000 -0.02083 -0.02068 2.07350 A7 1.71659 0.00285 0.00000 -0.00183 -0.00353 1.71306 A8 2.10673 -0.00162 0.00000 -0.01099 -0.01031 2.09641 A9 2.11246 0.00024 0.00000 0.00857 0.00816 2.12062 A10 1.77248 -0.00089 0.00000 0.00240 0.00301 1.77549 A11 1.53046 0.00035 0.00000 0.00314 0.00376 1.53422 A12 2.00839 0.00057 0.00000 0.00175 0.00165 2.01004 A13 1.92867 -0.00192 0.00000 -0.03642 -0.04035 1.88832 A14 1.57149 0.00001 0.00000 0.00595 0.00743 1.57891 A15 1.55663 0.00214 0.00000 -0.01904 -0.01765 1.53898 A16 2.08660 0.00097 0.00000 0.00809 0.00764 2.09424 A17 2.11360 -0.00119 0.00000 -0.00442 -0.00491 2.10869 A18 2.00880 0.00019 0.00000 0.01840 0.01803 2.02683 A19 1.91577 -0.00133 0.00000 0.02764 0.02290 1.93867 A20 2.10107 0.00033 0.00000 -0.02810 -0.02719 2.07388 A21 2.07963 -0.00011 0.00000 0.02163 0.02141 2.10104 A22 1.60922 -0.00071 0.00000 0.00145 0.00340 1.61262 A23 1.59593 0.00144 0.00000 -0.00917 -0.00738 1.58855 A24 2.00081 0.00012 0.00000 -0.00375 -0.00406 1.99675 A25 1.75042 -0.00095 0.00000 0.00825 0.00642 1.75684 A26 2.08792 0.00116 0.00000 0.00262 0.00338 2.09130 A27 2.11601 -0.00110 0.00000 -0.00606 -0.00656 2.10945 A28 1.77891 -0.00054 0.00000 -0.02496 -0.02384 1.75507 A29 1.57526 0.00062 0.00000 0.01107 0.01137 1.58663 A30 1.98995 0.00030 0.00000 0.00563 0.00559 1.99554 D1 0.01885 -0.00043 0.00000 0.05413 0.05406 0.07291 D2 2.95978 0.00063 0.00000 0.09875 0.09922 3.05900 D3 -2.92323 -0.00131 0.00000 0.05130 0.05147 -2.87176 D4 0.01771 -0.00026 0.00000 0.09591 0.09662 0.11433 D5 -1.06602 -0.00070 0.00000 0.00054 0.00147 -1.06455 D6 -2.98890 0.00013 0.00000 0.02436 0.02486 -2.96404 D7 0.62048 -0.00084 0.00000 0.01747 0.01740 0.63788 D8 1.87476 0.00006 0.00000 -0.00056 0.00016 1.87492 D9 -0.04812 0.00090 0.00000 0.02325 0.02355 -0.02457 D10 -2.72192 -0.00007 0.00000 0.01637 0.01608 -2.70584 D11 1.01107 0.00183 0.00000 -0.00319 -0.00366 1.00740 D12 2.91044 0.00209 0.00000 -0.00544 -0.00602 2.90442 D13 -0.60052 -0.00036 0.00000 -0.00724 -0.00733 -0.60786 D14 -1.92538 0.00031 0.00000 -0.05463 -0.05432 -1.97970 D15 -0.02601 0.00058 0.00000 -0.05688 -0.05668 -0.08269 D16 2.74622 -0.00188 0.00000 -0.05869 -0.05799 2.68823 D17 -0.91115 -0.00115 0.00000 -0.12819 -0.12708 -1.03823 D18 1.21454 -0.00053 0.00000 -0.12521 -0.12473 1.08981 D19 -3.05981 -0.00035 0.00000 -0.10678 -0.10676 3.11662 D20 -3.07250 -0.00013 0.00000 -0.11658 -0.11579 3.09489 D21 -0.94680 0.00049 0.00000 -0.11359 -0.11344 -1.06025 D22 1.06203 0.00067 0.00000 -0.09517 -0.09547 0.96656 D23 1.20134 -0.00074 0.00000 -0.11914 -0.11843 1.08291 D24 -2.95615 -0.00012 0.00000 -0.11615 -0.11608 -3.07223 D25 -0.94732 0.00006 0.00000 -0.09773 -0.09811 -1.04543 D26 0.02119 -0.00193 0.00000 0.15305 0.15215 0.17334 D27 -1.81055 -0.00027 0.00000 0.14663 0.14672 -1.66383 D28 1.82513 -0.00106 0.00000 0.17065 0.16963 1.99475 D29 -1.76414 -0.00117 0.00000 0.16558 0.16580 -1.59834 D30 2.68730 0.00050 0.00000 0.15916 0.16036 2.84767 D31 0.03980 -0.00029 0.00000 0.18318 0.18327 0.22307 D32 1.80145 -0.00115 0.00000 0.10117 0.10040 1.90185 D33 -0.03030 0.00051 0.00000 0.09475 0.09497 0.06468 D34 -2.67780 -0.00028 0.00000 0.11877 0.11788 -2.55992 D35 0.89402 -0.00095 0.00000 -0.14276 -0.14378 0.75024 D36 3.04945 -0.00024 0.00000 -0.14576 -0.14622 2.90322 D37 -1.23290 0.00016 0.00000 -0.13993 -0.14041 -1.37331 D38 3.04916 -0.00129 0.00000 -0.16516 -0.16564 2.88351 D39 -1.07860 -0.00058 0.00000 -0.16816 -0.16809 -1.24669 D40 0.92224 -0.00019 0.00000 -0.16233 -0.16228 0.75996 D41 -1.23167 -0.00113 0.00000 -0.16934 -0.16997 -1.40164 D42 0.92375 -0.00042 0.00000 -0.17235 -0.17242 0.75134 D43 2.92460 -0.00002 0.00000 -0.16651 -0.16661 2.75799 Item Value Threshold Converged? Maximum Force 0.018887 0.000450 NO RMS Force 0.002292 0.000300 NO Maximum Displacement 0.323957 0.001800 NO RMS Displacement 0.085126 0.001200 NO Predicted change in Energy=-1.588707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725639 -2.590940 -0.616295 2 6 0 0.523542 -2.539074 0.008110 3 6 0 1.397932 -1.518887 -0.243680 4 6 0 0.127453 0.121785 0.333882 5 6 0 -1.004859 0.092390 -0.461708 6 6 0 -1.096220 -1.669986 -1.570649 7 1 0 2.268759 -1.366591 0.407119 8 1 0 0.752622 -3.246083 0.821997 9 1 0 0.085748 -0.261072 1.362988 10 1 0 0.958895 0.800709 0.103965 11 1 0 -1.033817 0.718481 -1.367764 12 1 0 -1.991287 -0.112180 -0.018611 13 1 0 -2.138370 -1.634093 -1.920641 14 1 0 -1.477340 -3.274283 -0.188090 15 1 0 1.472060 -1.057943 -1.239956 16 1 0 -0.362435 -1.276013 -2.289969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397506 0.000000 3 C 2.407840 1.367018 0.000000 4 C 2.998247 2.709831 2.153950 0.000000 5 C 2.702244 3.079178 2.901233 1.384181 0.000000 6 C 1.377054 2.423101 2.829218 2.887050 2.084242 7 H 3.393056 2.140025 1.097758 2.608797 3.687826 8 H 2.164059 1.102158 2.129624 3.460005 3.985228 9 H 3.162941 2.686383 2.425965 1.098807 2.154964 10 H 3.854830 3.369402 2.386239 1.097768 2.162876 11 H 3.407630 3.863943 3.490384 2.144806 1.101711 12 H 2.846637 3.494981 3.676451 2.160567 1.100556 13 H 2.147716 3.409522 3.915470 3.646908 2.528651 14 H 1.102439 2.140691 3.369228 3.792241 3.410658 15 H 2.751166 2.156642 1.100241 2.382581 2.839730 16 H 2.159197 2.767931 2.710199 3.013043 2.372293 6 7 8 9 10 6 C 0.000000 7 H 3.914932 0.000000 8 H 3.409847 2.450161 0.000000 9 H 3.462414 2.627051 3.106072 0.000000 10 H 3.623832 2.550458 4.115173 1.864109 0.000000 11 H 2.397880 4.290074 4.868694 3.109655 2.478638 12 H 2.374179 4.461254 4.249354 2.499012 3.090625 13 H 1.099936 4.991273 4.298652 4.196916 4.429485 14 H 2.151858 4.245801 2.448225 3.732094 4.756690 15 H 2.660830 1.855491 3.091472 3.054862 2.350330 16 H 1.100489 3.769041 3.848228 3.817730 3.433600 11 12 13 14 15 11 H 0.000000 12 H 1.851205 0.000000 13 H 2.657125 2.440404 0.000000 14 H 4.186944 3.208077 2.475664 0.000000 15 H 3.074318 3.792219 3.718936 3.836345 0.000000 16 H 2.297656 3.027661 1.848937 3.107087 2.124960 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.016733 0.973684 -0.312370 2 6 0 1.407788 -0.366725 -0.254031 3 6 0 0.740952 -1.264096 0.532602 4 6 0 -1.220660 -1.022169 -0.323582 5 6 0 -1.596953 0.301528 -0.174629 6 6 0 0.003003 1.466652 0.478587 7 1 0 0.909342 -2.341189 0.403807 8 1 0 2.169009 -0.740549 -0.957986 9 1 0 -0.851418 -1.382380 -1.293781 10 1 0 -1.580863 -1.790990 0.372307 11 1 0 -2.216064 0.583454 0.691966 12 1 0 -1.730510 0.944939 -1.057470 13 1 0 -0.393730 2.475725 0.293561 14 1 0 1.412796 1.580586 -1.143138 15 1 0 0.310111 -0.970445 1.501454 16 1 0 -0.133850 1.107602 1.509815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3982807 3.8664319 2.4615587 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3389834796 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999257 0.003922 -0.001426 -0.038311 Ang= 4.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113210754496 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0053 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 -0.000904166 -0.006503708 0.005316259 2 6 -0.006111434 -0.010441076 0.002874077 3 6 0.010152954 0.011743510 -0.003747193 4 6 -0.001554005 -0.004809146 -0.002443052 5 6 0.001452061 0.006057284 0.002297991 6 6 -0.002543575 0.001819875 -0.004684089 7 1 0.001561562 0.000066051 -0.000400178 8 1 -0.003128999 -0.000044630 0.001431362 9 1 -0.000300203 0.002584026 0.000955841 10 1 0.000419497 0.000229702 -0.000285938 11 1 -0.000406396 0.000134289 -0.000180184 12 1 0.000907486 -0.002520405 0.000329822 13 1 -0.000145731 -0.000068714 -0.000140660 14 1 -0.000487239 -0.000848980 -0.001651463 15 1 0.000234556 0.001253630 0.000082266 16 1 0.000853632 0.001348293 0.000245139 ------------------------------------------------------------------- Cartesian Forces: Max 0.011743510 RMS 0.003612073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016777086 RMS 0.002122693 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08647 0.00183 0.00594 0.01178 0.01244 Eigenvalues --- 0.01649 0.02020 0.02628 0.03420 0.03687 Eigenvalues --- 0.03781 0.04176 0.04501 0.04888 0.05108 Eigenvalues --- 0.05287 0.05651 0.05757 0.06413 0.07105 Eigenvalues --- 0.07224 0.08629 0.08999 0.09917 0.10449 Eigenvalues --- 0.11870 0.16147 0.18594 0.40180 0.40761 Eigenvalues --- 0.42455 0.44498 0.47841 0.48022 0.48979 Eigenvalues --- 0.52584 0.53665 0.55974 0.56187 0.58439 Eigenvalues --- 0.60342 0.76120 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D13 D16 1 0.57699 0.54496 -0.20649 0.19000 0.18124 D30 R9 D7 D10 A11 1 0.16908 -0.14715 -0.14368 -0.13725 -0.12207 RFO step: Lambda0=3.710866143D-06 Lambda=-2.39005430D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05301208 RMS(Int)= 0.00158804 Iteration 2 RMS(Cart)= 0.00175893 RMS(Int)= 0.00038379 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00038379 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64090 0.00156 0.00000 -0.00099 -0.00062 2.64028 R2 2.60226 0.00651 0.00000 0.00334 0.00355 2.60580 R3 2.08331 0.00022 0.00000 -0.00100 -0.00100 2.08231 R4 2.58329 0.01678 0.00000 0.02323 0.02341 2.60670 R5 2.08278 0.00044 0.00000 -0.00063 -0.00063 2.08215 R6 4.07038 0.00024 0.00000 -0.06001 -0.06004 4.01033 R7 2.07446 0.00101 0.00000 0.00288 0.00288 2.07734 R8 2.07915 0.00047 0.00000 0.00124 0.00124 2.08040 R9 2.61572 -0.00130 0.00000 -0.00063 -0.00100 2.61472 R10 2.07644 0.00001 0.00000 0.00159 0.00159 2.07804 R11 2.07448 0.00052 0.00000 0.00552 0.00552 2.08000 R12 3.93865 0.00237 0.00000 0.06624 0.06602 4.00467 R13 2.08193 0.00024 0.00000 -0.00249 -0.00249 2.07945 R14 2.07975 -0.00021 0.00000 -0.00018 -0.00018 2.07957 R15 2.07858 0.00018 0.00000 -0.00019 -0.00019 2.07839 R16 2.07962 0.00089 0.00000 0.00301 0.00301 2.08264 A1 2.12396 -0.00118 0.00000 -0.00467 -0.00546 2.11849 A2 2.04760 0.00170 0.00000 0.01496 0.01519 2.06279 A3 2.09467 -0.00059 0.00000 -0.00537 -0.00515 2.08952 A4 2.11431 -0.00063 0.00000 0.00029 -0.00052 2.11379 A5 2.08509 -0.00239 0.00000 -0.01580 -0.01550 2.06959 A6 2.07350 0.00295 0.00000 0.01184 0.01202 2.08552 A7 1.71306 -0.00127 0.00000 0.00905 0.00863 1.72168 A8 2.09641 0.00064 0.00000 0.00248 0.00274 2.09915 A9 2.12062 0.00014 0.00000 -0.00607 -0.00660 2.11402 A10 1.77549 0.00092 0.00000 0.00228 0.00225 1.77774 A11 1.53422 -0.00007 0.00000 0.01791 0.01828 1.55250 A12 2.01004 -0.00063 0.00000 -0.00708 -0.00727 2.00277 A13 1.88832 0.00157 0.00000 0.01944 0.01850 1.90682 A14 1.57891 0.00079 0.00000 0.02666 0.02698 1.60589 A15 1.53898 -0.00111 0.00000 0.02125 0.02180 1.56078 A16 2.09424 -0.00018 0.00000 -0.00047 -0.00163 2.09261 A17 2.10869 -0.00011 0.00000 -0.00936 -0.00979 2.09890 A18 2.02683 -0.00017 0.00000 -0.01422 -0.01521 2.01162 A19 1.93867 0.00098 0.00000 -0.01122 -0.01246 1.92621 A20 2.07388 -0.00039 0.00000 0.01610 0.01601 2.08989 A21 2.10104 0.00027 0.00000 -0.00364 -0.00443 2.09661 A22 1.61262 -0.00011 0.00000 -0.02117 -0.02050 1.59211 A23 1.58855 -0.00149 0.00000 -0.02309 -0.02266 1.56589 A24 1.99675 0.00042 0.00000 0.01567 0.01493 2.01167 A25 1.75684 0.00084 0.00000 -0.00858 -0.00895 1.74789 A26 2.09130 -0.00112 0.00000 0.00021 0.00047 2.09177 A27 2.10945 0.00110 0.00000 0.00932 0.00849 2.11794 A28 1.75507 0.00078 0.00000 0.01844 0.01860 1.77367 A29 1.58663 -0.00207 0.00000 -0.04092 -0.04066 1.54597 A30 1.99554 0.00023 0.00000 0.00408 0.00413 1.99967 D1 0.07291 -0.00097 0.00000 -0.06080 -0.06069 0.01221 D2 3.05900 -0.00123 0.00000 -0.08736 -0.08693 2.97207 D3 -2.87176 -0.00054 0.00000 -0.08852 -0.08871 -2.96047 D4 0.11433 -0.00080 0.00000 -0.11508 -0.11494 -0.00061 D5 -1.06455 0.00157 0.00000 0.03329 0.03337 -1.03118 D6 -2.96404 0.00050 0.00000 0.01649 0.01653 -2.94751 D7 0.63788 -0.00007 0.00000 -0.01851 -0.01868 0.61920 D8 1.87492 0.00138 0.00000 0.06398 0.06405 1.93897 D9 -0.02457 0.00031 0.00000 0.04718 0.04721 0.02263 D10 -2.70584 -0.00026 0.00000 0.01218 0.01200 -2.69384 D11 1.00740 -0.00046 0.00000 0.04348 0.04363 1.05103 D12 2.90442 0.00003 0.00000 0.05308 0.05308 2.95749 D13 -0.60786 0.00039 0.00000 0.01768 0.01785 -0.59001 D14 -1.97970 0.00026 0.00000 0.07227 0.07251 -1.90719 D15 -0.08269 0.00075 0.00000 0.08187 0.08196 -0.00073 D16 2.68823 0.00111 0.00000 0.04646 0.04672 2.73495 D17 -1.03823 0.00012 0.00000 0.04934 0.04986 -0.98837 D18 1.08981 0.00057 0.00000 0.06346 0.06373 1.15354 D19 3.11662 0.00038 0.00000 0.04825 0.04847 -3.11809 D20 3.09489 -0.00041 0.00000 0.04290 0.04323 3.13813 D21 -1.06025 0.00004 0.00000 0.05702 0.05710 -1.00315 D22 0.96656 -0.00015 0.00000 0.04181 0.04184 1.00840 D23 1.08291 0.00019 0.00000 0.04621 0.04654 1.12945 D24 -3.07223 0.00064 0.00000 0.06033 0.06041 -3.01183 D25 -1.04543 0.00045 0.00000 0.04512 0.04515 -1.00028 D26 0.17334 0.00110 0.00000 -0.07266 -0.07273 0.10061 D27 -1.66383 0.00080 0.00000 -0.04710 -0.04692 -1.71076 D28 1.99475 0.00003 0.00000 -0.11216 -0.11244 1.88231 D29 -1.59834 -0.00082 0.00000 -0.11825 -0.11802 -1.71636 D30 2.84767 -0.00113 0.00000 -0.09270 -0.09221 2.75546 D31 0.22307 -0.00190 0.00000 -0.15775 -0.15773 0.06534 D32 1.90185 0.00071 0.00000 -0.03754 -0.03779 1.86406 D33 0.06468 0.00040 0.00000 -0.01199 -0.01198 0.05270 D34 -2.55992 -0.00037 0.00000 -0.07704 -0.07750 -2.63742 D35 0.75024 0.00121 0.00000 0.06590 0.06553 0.81577 D36 2.90322 0.00057 0.00000 0.06957 0.06935 2.97257 D37 -1.37331 0.00045 0.00000 0.06695 0.06646 -1.30684 D38 2.88351 0.00102 0.00000 0.07030 0.07017 2.95368 D39 -1.24669 0.00037 0.00000 0.07397 0.07399 -1.17271 D40 0.75996 0.00025 0.00000 0.07134 0.07111 0.83107 D41 -1.40164 0.00135 0.00000 0.08393 0.08381 -1.31783 D42 0.75134 0.00071 0.00000 0.08759 0.08763 0.83897 D43 2.75799 0.00059 0.00000 0.08497 0.08475 2.84274 Item Value Threshold Converged? Maximum Force 0.016777 0.000450 NO RMS Force 0.002123 0.000300 NO Maximum Displacement 0.168500 0.001800 NO RMS Displacement 0.053000 0.001200 NO Predicted change in Energy=-1.461504D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731657 -2.608493 -0.640007 2 6 0 0.494673 -2.535272 0.025468 3 6 0 1.387064 -1.516106 -0.234734 4 6 0 0.162489 0.127977 0.313939 5 6 0 -1.006030 0.093547 -0.426243 6 6 0 -1.089890 -1.675472 -1.590055 7 1 0 2.264562 -1.369556 0.410979 8 1 0 0.668414 -3.202032 0.885271 9 1 0 0.152352 -0.181863 1.368988 10 1 0 0.976596 0.813668 0.033625 11 1 0 -1.100336 0.718655 -1.326918 12 1 0 -1.956298 -0.184039 0.054335 13 1 0 -2.123340 -1.645175 -1.965154 14 1 0 -1.478284 -3.333179 -0.277256 15 1 0 1.479716 -1.084527 -1.243265 16 1 0 -0.342988 -1.231914 -2.268274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397176 0.000000 3 C 2.417961 1.379408 0.000000 4 C 3.032784 2.699344 2.122177 0.000000 5 C 2.724334 3.060529 2.890425 1.383651 0.000000 6 C 1.378931 2.420745 2.828002 2.906212 2.119178 7 H 3.408352 2.154070 1.099283 2.582776 3.679454 8 H 2.153825 1.101824 2.147840 3.416334 3.922330 9 H 3.272012 2.731439 2.424179 1.099651 2.154194 10 H 3.883696 3.383447 2.380830 1.100690 2.158902 11 H 3.417263 3.867950 3.517696 2.153146 1.100395 12 H 2.803539 3.396525 3.610545 2.157314 1.100463 13 H 2.149599 3.407174 3.915858 3.682844 2.576777 14 H 1.101912 2.149618 3.393197 3.875726 3.462321 15 H 2.752555 2.164406 1.100900 2.372790 2.869549 16 H 2.167322 2.767972 2.684982 2.961863 2.364223 6 7 8 9 10 6 C 0.000000 7 H 3.917916 0.000000 8 H 3.398420 2.476007 0.000000 9 H 3.539769 2.605730 3.101890 0.000000 10 H 3.619740 2.562756 4.116567 1.858401 0.000000 11 H 2.408567 4.324748 4.836739 3.106133 2.484703 12 H 2.383076 4.398670 4.085076 2.484898 3.098018 13 H 1.099835 4.997564 4.282828 4.293780 4.432902 14 H 2.149949 4.282333 2.444787 3.911507 4.829019 15 H 2.659389 1.853037 3.110097 3.066033 2.342375 16 H 1.102083 3.741210 3.853459 3.818067 3.350290 11 12 13 14 15 11 H 0.000000 12 H 1.858867 0.000000 13 H 2.653596 2.498230 0.000000 14 H 4.202617 3.202426 2.472742 0.000000 15 H 3.148830 3.781644 3.717184 3.839189 0.000000 16 H 2.294438 3.015845 1.852652 3.109399 2.096334 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.241049 0.714206 -0.297307 2 6 0 1.267809 -0.682516 -0.273796 3 6 0 0.405277 -1.398488 0.530063 4 6 0 -1.431235 -0.719878 -0.288684 5 6 0 -1.481491 0.660848 -0.214115 6 6 0 0.363613 1.428931 0.490553 7 1 0 0.315375 -2.487943 0.414188 8 1 0 1.866717 -1.211066 -1.032717 9 1 0 -1.227421 -1.209726 -1.251877 10 1 0 -1.973212 -1.335079 0.445691 11 1 0 -2.024891 1.143507 0.612097 12 1 0 -1.379266 1.267364 -1.126642 13 1 0 0.232598 2.508116 0.323731 14 1 0 1.822580 1.232932 -1.076381 15 1 0 0.087849 -1.011518 1.510611 16 1 0 0.089540 1.084794 1.501018 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3799458 3.8575670 2.4541021 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2079932783 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992697 0.002020 0.001274 0.120609 Ang= 13.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111842851864 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0052 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 -0.000133754 -0.002619426 0.001500192 2 6 -0.000114797 -0.001058656 0.001261588 3 6 0.001825221 0.001667812 -0.000432034 4 6 -0.000967817 0.000302185 -0.001064741 5 6 0.000497452 0.000838175 0.001793949 6 6 -0.000662219 0.001550723 -0.003624176 7 1 -0.000428954 -0.000098448 -0.000040408 8 1 -0.000284805 -0.000388146 -0.000092490 9 1 0.000151720 0.000184878 -0.000079847 10 1 -0.000282677 -0.000510182 -0.000301719 11 1 -0.000211417 -0.000153402 0.000126472 12 1 0.000617997 -0.000206685 -0.000135548 13 1 0.000404219 0.000189840 0.000048298 14 1 -0.000363914 0.000184719 0.000199474 15 1 0.000300269 0.000221555 0.000063162 16 1 -0.000346525 -0.000104942 0.000777828 ------------------------------------------------------------------- Cartesian Forces: Max 0.003624176 RMS 0.000948772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002982605 RMS 0.000503280 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 12 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08816 0.00169 0.01116 0.01209 0.01332 Eigenvalues --- 0.01613 0.01993 0.02496 0.03384 0.03701 Eigenvalues --- 0.03786 0.04173 0.04541 0.04865 0.05098 Eigenvalues --- 0.05290 0.05624 0.05723 0.06426 0.07088 Eigenvalues --- 0.07225 0.08614 0.09027 0.10072 0.10413 Eigenvalues --- 0.11829 0.16046 0.18505 0.40298 0.40796 Eigenvalues --- 0.42914 0.45073 0.47843 0.48032 0.49014 Eigenvalues --- 0.52822 0.53668 0.55987 0.56309 0.58886 Eigenvalues --- 0.60435 0.76171 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D16 D13 1 0.56707 0.55783 -0.21424 0.18618 0.18613 D30 R9 D7 D10 A11 1 0.15852 -0.15203 -0.14229 -0.12896 -0.12318 RFO step: Lambda0=1.004861781D-06 Lambda=-3.14394885D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03913425 RMS(Int)= 0.00082960 Iteration 2 RMS(Cart)= 0.00104630 RMS(Int)= 0.00027985 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00027985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64028 0.00107 0.00000 0.00028 0.00050 2.64078 R2 2.60580 0.00298 0.00000 0.00426 0.00434 2.61014 R3 2.08231 0.00019 0.00000 0.00021 0.00021 2.08252 R4 2.60670 0.00236 0.00000 0.00327 0.00343 2.61013 R5 2.08215 0.00012 0.00000 -0.00009 -0.00009 2.08206 R6 4.01033 0.00012 0.00000 -0.00436 -0.00442 4.00591 R7 2.07734 -0.00038 0.00000 -0.00117 -0.00117 2.07617 R8 2.08040 0.00005 0.00000 -0.00037 -0.00037 2.08003 R9 2.61472 -0.00124 0.00000 -0.00108 -0.00130 2.61342 R10 2.07804 -0.00013 0.00000 -0.00016 -0.00016 2.07787 R11 2.08000 -0.00045 0.00000 -0.00112 -0.00112 2.07888 R12 4.00467 0.00074 0.00000 0.00143 0.00134 4.00601 R13 2.07945 -0.00017 0.00000 -0.00026 -0.00026 2.07919 R14 2.07957 -0.00054 0.00000 -0.00218 -0.00218 2.07740 R15 2.07839 -0.00039 0.00000 -0.00200 -0.00200 2.07639 R16 2.08264 -0.00076 0.00000 -0.00321 -0.00321 2.07942 A1 2.11849 -0.00029 0.00000 -0.00093 -0.00121 2.11728 A2 2.06279 0.00030 0.00000 0.00188 0.00198 2.06478 A3 2.08952 -0.00005 0.00000 -0.00187 -0.00173 2.08779 A4 2.11379 -0.00020 0.00000 0.00036 0.00017 2.11396 A5 2.06959 -0.00038 0.00000 -0.00210 -0.00203 2.06756 A6 2.08552 0.00056 0.00000 0.00219 0.00228 2.08780 A7 1.72168 -0.00020 0.00000 0.00979 0.00923 1.73092 A8 2.09915 -0.00009 0.00000 -0.00439 -0.00427 2.09488 A9 2.11402 0.00021 0.00000 0.00207 0.00203 2.11605 A10 1.77774 0.00017 0.00000 -0.00357 -0.00321 1.77453 A11 1.55250 -0.00008 0.00000 -0.00114 -0.00109 1.55141 A12 2.00277 -0.00006 0.00000 0.00032 0.00028 2.00305 A13 1.90682 0.00073 0.00000 0.01208 0.01076 1.91758 A14 1.60589 -0.00038 0.00000 -0.01858 -0.01806 1.58783 A15 1.56078 -0.00035 0.00000 0.01082 0.01140 1.57218 A16 2.09261 0.00004 0.00000 0.00231 0.00242 2.09503 A17 2.09890 -0.00013 0.00000 -0.00430 -0.00429 2.09461 A18 2.01162 0.00007 0.00000 -0.00011 -0.00012 2.01150 A19 1.92621 0.00026 0.00000 -0.00474 -0.00610 1.92011 A20 2.08989 -0.00006 0.00000 0.00185 0.00190 2.09180 A21 2.09661 0.00007 0.00000 0.00035 0.00036 2.09697 A22 1.59211 -0.00026 0.00000 -0.01830 -0.01782 1.57429 A23 1.56589 -0.00008 0.00000 0.01557 0.01618 1.58207 A24 2.01167 0.00002 0.00000 0.00118 0.00120 2.01288 A25 1.74789 -0.00033 0.00000 -0.01167 -0.01222 1.73567 A26 2.09177 -0.00003 0.00000 0.00101 0.00114 2.09291 A27 2.11794 0.00017 0.00000 -0.00089 -0.00098 2.11696 A28 1.77367 0.00016 0.00000 0.00004 0.00039 1.77406 A29 1.54597 -0.00018 0.00000 0.00259 0.00263 1.54860 A30 1.99967 0.00001 0.00000 0.00386 0.00383 2.00349 D1 0.01221 -0.00012 0.00000 -0.01489 -0.01487 -0.00266 D2 2.97207 -0.00013 0.00000 -0.01185 -0.01198 2.96009 D3 -2.96047 0.00020 0.00000 -0.00850 -0.00834 -2.96881 D4 -0.00061 0.00020 0.00000 -0.00546 -0.00545 -0.00606 D5 -1.03118 0.00031 0.00000 -0.00778 -0.00746 -1.03863 D6 -2.94751 0.00035 0.00000 -0.00037 -0.00016 -2.94767 D7 0.61920 -0.00007 0.00000 -0.01220 -0.01216 0.60704 D8 1.93897 0.00001 0.00000 -0.01391 -0.01372 1.92524 D9 0.02263 0.00005 0.00000 -0.00650 -0.00643 0.01620 D10 -2.69384 -0.00037 0.00000 -0.01833 -0.01843 -2.71227 D11 1.05103 -0.00026 0.00000 -0.00318 -0.00349 1.04755 D12 2.95749 -0.00022 0.00000 -0.00254 -0.00277 2.95473 D13 -0.59001 -0.00008 0.00000 -0.00827 -0.00831 -0.59832 D14 -1.90719 -0.00015 0.00000 -0.00582 -0.00597 -1.91316 D15 -0.00073 -0.00012 0.00000 -0.00518 -0.00525 -0.00598 D16 2.73495 0.00002 0.00000 -0.01090 -0.01079 2.72416 D17 -0.98837 -0.00008 0.00000 0.06999 0.07014 -0.91823 D18 1.15354 -0.00001 0.00000 0.06759 0.06765 1.22119 D19 -3.11809 0.00004 0.00000 0.06774 0.06770 -3.05039 D20 3.13813 0.00003 0.00000 0.07238 0.07250 -3.07256 D21 -1.00315 0.00010 0.00000 0.06998 0.07001 -0.93314 D22 1.00840 0.00016 0.00000 0.07014 0.07005 1.07846 D23 1.12945 0.00010 0.00000 0.07259 0.07270 1.20214 D24 -3.01183 0.00017 0.00000 0.07020 0.07021 -2.94162 D25 -1.00028 0.00023 0.00000 0.07035 0.07025 -0.93002 D26 0.10061 -0.00020 0.00000 -0.08558 -0.08566 0.01495 D27 -1.71076 -0.00002 0.00000 -0.06018 -0.06007 -1.77083 D28 1.88231 -0.00010 0.00000 -0.06896 -0.06918 1.81313 D29 -1.71636 -0.00025 0.00000 -0.07157 -0.07144 -1.78780 D30 2.75546 -0.00006 0.00000 -0.04618 -0.04585 2.70961 D31 0.06534 -0.00014 0.00000 -0.05495 -0.05496 0.01038 D32 1.86406 -0.00021 0.00000 -0.06608 -0.06628 1.79778 D33 0.05270 -0.00002 0.00000 -0.04069 -0.04069 0.01200 D34 -2.63742 -0.00010 0.00000 -0.04946 -0.04980 -2.68722 D35 0.81577 0.00035 0.00000 0.07490 0.07469 0.89046 D36 2.97257 0.00026 0.00000 0.07174 0.07164 3.04421 D37 -1.30684 0.00024 0.00000 0.07625 0.07615 -1.23070 D38 2.95368 0.00023 0.00000 0.06739 0.06737 3.02105 D39 -1.17271 0.00014 0.00000 0.06423 0.06432 -1.10838 D40 0.83107 0.00012 0.00000 0.06874 0.06884 0.89990 D41 -1.31783 0.00025 0.00000 0.06882 0.06865 -1.24918 D42 0.83897 0.00016 0.00000 0.06566 0.06561 0.90457 D43 2.84274 0.00014 0.00000 0.07017 0.07012 2.91285 Item Value Threshold Converged? Maximum Force 0.002983 0.000450 NO RMS Force 0.000503 0.000300 NO Maximum Displacement 0.155630 0.001800 NO RMS Displacement 0.039114 0.001200 NO Predicted change in Energy=-1.764830D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734175 -2.607376 -0.654832 2 6 0 0.480930 -2.538041 0.031866 3 6 0 1.385324 -1.524437 -0.218036 4 6 0 0.175284 0.140718 0.288686 5 6 0 -1.022056 0.078770 -0.400606 6 6 0 -1.076588 -1.665017 -1.604831 7 1 0 2.248869 -1.382006 0.446090 8 1 0 0.634463 -3.204072 0.896011 9 1 0 0.212343 -0.132426 1.353139 10 1 0 0.969805 0.822697 -0.048731 11 1 0 -1.173271 0.704411 -1.292949 12 1 0 -1.940806 -0.233979 0.115698 13 1 0 -2.101980 -1.630958 -1.998175 14 1 0 -1.489824 -3.330671 -0.307997 15 1 0 1.505540 -1.102698 -1.227608 16 1 0 -0.316813 -1.208696 -2.257026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397441 0.000000 3 C 2.419881 1.381221 0.000000 4 C 3.044563 2.708344 2.119836 0.000000 5 C 2.713463 3.048556 2.898116 1.382962 0.000000 6 C 1.381226 2.422150 2.829130 2.900565 2.119888 7 H 3.407655 2.152581 1.098663 2.577444 3.680992 8 H 2.152749 1.101779 2.150829 3.430351 3.899015 9 H 3.324638 2.757695 2.404614 1.099564 2.154986 10 H 3.877668 3.397065 2.389635 1.100095 2.155169 11 H 3.401165 3.873629 3.559439 2.153582 1.100258 12 H 2.771766 3.343731 3.583266 2.155959 1.099310 13 H 2.151477 3.408121 3.916827 3.681644 2.577136 14 H 1.102024 2.151195 3.396624 3.896045 3.442626 15 H 2.758342 2.167097 1.100705 2.369559 2.910075 16 H 2.167377 2.764520 2.674779 2.922965 2.366692 6 7 8 9 10 6 C 0.000000 7 H 3.917274 0.000000 8 H 3.398617 2.475613 0.000000 9 H 3.572081 2.555704 3.134032 0.000000 10 H 3.577415 2.596452 4.149682 1.857754 0.000000 11 H 2.391821 4.369030 4.830702 3.101935 2.480895 12 H 2.398951 4.356661 4.007786 2.485482 3.100848 13 H 1.098776 4.996628 4.282420 4.339699 4.388236 14 H 2.151034 4.282963 2.445048 3.985664 4.833990 15 H 2.669435 1.852516 3.111961 3.045331 2.320324 16 H 1.100384 3.730897 3.850726 3.804162 3.264737 11 12 13 14 15 11 H 0.000000 12 H 1.858486 0.000000 13 H 2.610324 2.538895 0.000000 14 H 4.165600 3.157912 2.473957 0.000000 15 H 3.232017 3.799532 3.726531 3.844705 0.000000 16 H 2.307150 3.035992 1.852601 3.110860 2.095687 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.253902 0.699058 -0.287333 2 6 0 1.255254 -0.698381 -0.285693 3 6 0 0.385784 -1.412163 0.515749 4 6 0 -1.452938 -0.694310 -0.257230 5 6 0 -1.459240 0.688600 -0.246983 6 6 0 0.382674 1.416956 0.508512 7 1 0 0.276308 -2.496718 0.378579 8 1 0 1.840527 -1.223813 -1.057246 9 1 0 -1.290242 -1.236997 -1.199600 10 1 0 -1.998532 -1.252813 0.517761 11 1 0 -2.001401 1.227941 0.544054 12 1 0 -1.311524 1.248328 -1.181525 13 1 0 0.270628 2.499873 0.360039 14 1 0 1.843851 1.221232 -1.057885 15 1 0 0.088926 -1.040640 1.508421 16 1 0 0.088840 1.055044 1.505271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758849 3.8593783 2.4541489 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2063306888 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.000417 -0.000028 0.008776 Ang= -1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111663094683 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0052 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 -0.000437055 -0.000715910 0.000326882 2 6 0.000094245 0.000009409 0.000016207 3 6 0.000396231 0.000112926 -0.000080264 4 6 -0.000592276 0.000190792 -0.000034292 5 6 0.000597017 0.000412081 0.000197031 6 6 -0.000021510 -0.000218135 -0.000269116 7 1 0.000092471 0.000084684 0.000103852 8 1 -0.000040601 -0.000182586 -0.000092604 9 1 -0.000042317 0.000019276 0.000039033 10 1 0.000092256 -0.000045268 -0.000121984 11 1 -0.000197829 0.000082781 0.000051058 12 1 -0.000030818 -0.000091317 0.000141538 13 1 -0.000073797 0.000065212 -0.000168673 14 1 -0.000078438 0.000128829 0.000063081 15 1 0.000069604 0.000038707 -0.000035934 16 1 0.000172817 0.000108520 -0.000135817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000715910 RMS 0.000222647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499569 RMS 0.000128078 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08932 0.00173 0.01101 0.01194 0.01358 Eigenvalues --- 0.01672 0.02031 0.02587 0.03406 0.03691 Eigenvalues --- 0.03785 0.04201 0.04535 0.04865 0.05113 Eigenvalues --- 0.05292 0.05614 0.05721 0.06423 0.07085 Eigenvalues --- 0.07235 0.08659 0.09037 0.10071 0.10451 Eigenvalues --- 0.11758 0.16073 0.18414 0.40317 0.40804 Eigenvalues --- 0.42988 0.45224 0.47847 0.48038 0.49038 Eigenvalues --- 0.52973 0.53671 0.56006 0.56481 0.59073 Eigenvalues --- 0.60581 0.76086 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D13 D16 1 0.57501 0.54967 -0.21231 0.18490 0.18223 D30 R9 D7 D10 D28 1 0.16508 -0.15239 -0.14148 -0.12259 -0.12218 RFO step: Lambda0=1.582428499D-06 Lambda=-1.69614945D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00715231 RMS(Int)= 0.00002879 Iteration 2 RMS(Cart)= 0.00003503 RMS(Int)= 0.00000819 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64078 0.00032 0.00000 0.00024 0.00024 2.64102 R2 2.61014 0.00045 0.00000 0.00116 0.00116 2.61130 R3 2.08252 -0.00001 0.00000 -0.00024 -0.00024 2.08228 R4 2.61013 0.00050 0.00000 0.00126 0.00126 2.61139 R5 2.08206 0.00003 0.00000 0.00008 0.00008 2.08215 R6 4.00591 0.00026 0.00000 -0.00088 -0.00089 4.00502 R7 2.07617 0.00015 0.00000 0.00017 0.00017 2.07635 R8 2.08003 0.00006 0.00000 0.00004 0.00004 2.08008 R9 2.61342 -0.00035 0.00000 0.00010 0.00009 2.61351 R10 2.07787 0.00003 0.00000 0.00010 0.00010 2.07798 R11 2.07888 0.00008 0.00000 0.00004 0.00004 2.07891 R12 4.00601 0.00048 0.00000 -0.00111 -0.00111 4.00490 R13 2.07919 0.00003 0.00000 -0.00009 -0.00009 2.07909 R14 2.07740 0.00012 0.00000 0.00028 0.00028 2.07767 R15 2.07639 0.00013 0.00000 0.00001 0.00001 2.07639 R16 2.07942 0.00024 0.00000 0.00019 0.00019 2.07962 A1 2.11728 -0.00024 0.00000 -0.00177 -0.00178 2.11551 A2 2.06478 0.00016 0.00000 0.00126 0.00126 2.06603 A3 2.08779 0.00007 0.00000 0.00022 0.00022 2.08802 A4 2.11396 0.00014 0.00000 0.00100 0.00099 2.11495 A5 2.06756 -0.00021 0.00000 -0.00123 -0.00123 2.06633 A6 2.08780 0.00006 0.00000 0.00053 0.00054 2.08833 A7 1.73092 -0.00005 0.00000 0.00193 0.00191 1.73283 A8 2.09488 0.00003 0.00000 -0.00041 -0.00041 2.09447 A9 2.11605 0.00002 0.00000 -0.00011 -0.00011 2.11594 A10 1.77453 0.00003 0.00000 -0.00055 -0.00054 1.77399 A11 1.55141 -0.00002 0.00000 0.00016 0.00016 1.55158 A12 2.00305 -0.00003 0.00000 -0.00011 -0.00011 2.00294 A13 1.91758 0.00011 0.00000 0.00190 0.00186 1.91944 A14 1.58783 0.00001 0.00000 -0.00240 -0.00238 1.58545 A15 1.57218 -0.00012 0.00000 0.00137 0.00138 1.57356 A16 2.09503 -0.00003 0.00000 -0.00049 -0.00049 2.09455 A17 2.09461 0.00000 0.00000 -0.00048 -0.00048 2.09413 A18 2.01150 0.00003 0.00000 0.00061 0.00061 2.01212 A19 1.92011 0.00007 0.00000 -0.00166 -0.00170 1.91841 A20 2.09180 0.00003 0.00000 0.00228 0.00228 2.09408 A21 2.09697 -0.00004 0.00000 -0.00218 -0.00217 2.09480 A22 1.57429 0.00002 0.00000 -0.00020 -0.00018 1.57411 A23 1.58207 -0.00004 0.00000 0.00334 0.00335 1.58543 A24 2.01288 -0.00001 0.00000 -0.00072 -0.00072 2.01215 A25 1.73567 0.00002 0.00000 -0.00192 -0.00194 1.73374 A26 2.09291 -0.00001 0.00000 0.00127 0.00128 2.09419 A27 2.11696 0.00006 0.00000 -0.00064 -0.00064 2.11632 A28 1.77406 0.00002 0.00000 0.00006 0.00007 1.77413 A29 1.54860 -0.00003 0.00000 0.00226 0.00226 1.55086 A30 2.00349 -0.00004 0.00000 -0.00079 -0.00079 2.00270 D1 -0.00266 0.00008 0.00000 0.00152 0.00152 -0.00114 D2 2.96009 0.00006 0.00000 0.00345 0.00344 2.96353 D3 -2.96881 0.00013 0.00000 0.00339 0.00340 -2.96541 D4 -0.00606 0.00012 0.00000 0.00532 0.00532 -0.00074 D5 -1.03863 0.00005 0.00000 -0.00404 -0.00403 -1.04266 D6 -2.94767 0.00002 0.00000 -0.00331 -0.00331 -2.95098 D7 0.60704 0.00003 0.00000 -0.00269 -0.00269 0.60436 D8 1.92524 0.00000 0.00000 -0.00584 -0.00583 1.91941 D9 0.01620 -0.00003 0.00000 -0.00511 -0.00511 0.01110 D10 -2.71227 -0.00002 0.00000 -0.00448 -0.00449 -2.71675 D11 1.04755 -0.00010 0.00000 -0.00362 -0.00362 1.04392 D12 2.95473 -0.00010 0.00000 -0.00315 -0.00316 2.95157 D13 -0.59832 -0.00005 0.00000 -0.00498 -0.00498 -0.60331 D14 -1.91316 -0.00006 0.00000 -0.00539 -0.00539 -1.91855 D15 -0.00598 -0.00005 0.00000 -0.00493 -0.00493 -0.01091 D16 2.72416 -0.00001 0.00000 -0.00675 -0.00675 2.71741 D17 -0.91823 0.00001 0.00000 0.01255 0.01256 -0.90567 D18 1.22119 0.00000 0.00000 0.01144 0.01144 1.23263 D19 -3.05039 0.00003 0.00000 0.01206 0.01206 -3.03834 D20 -3.07256 -0.00001 0.00000 0.01250 0.01250 -3.06006 D21 -0.93314 -0.00002 0.00000 0.01138 0.01138 -0.92176 D22 1.07846 0.00001 0.00000 0.01200 0.01200 1.09046 D23 1.20214 0.00002 0.00000 0.01261 0.01262 1.21476 D24 -2.94162 0.00001 0.00000 0.01150 0.01150 -2.93012 D25 -0.93002 0.00004 0.00000 0.01212 0.01212 -0.91791 D26 0.01495 0.00008 0.00000 -0.01418 -0.01418 0.00077 D27 -1.77083 -0.00001 0.00000 -0.01396 -0.01395 -1.78478 D28 1.81313 0.00006 0.00000 -0.01219 -0.01220 1.80093 D29 -1.78780 0.00001 0.00000 -0.01219 -0.01219 -1.79999 D30 2.70961 -0.00008 0.00000 -0.01197 -0.01196 2.69764 D31 0.01038 -0.00001 0.00000 -0.01021 -0.01021 0.00017 D32 1.79778 0.00000 0.00000 -0.01143 -0.01143 1.78635 D33 0.01200 -0.00009 0.00000 -0.01121 -0.01121 0.00080 D34 -2.68722 -0.00002 0.00000 -0.00944 -0.00945 -2.69668 D35 0.89046 0.00005 0.00000 0.01351 0.01350 0.90396 D36 3.04421 0.00005 0.00000 0.01421 0.01421 3.05842 D37 -1.23070 0.00000 0.00000 0.01390 0.01389 -1.21680 D38 3.02105 0.00011 0.00000 0.01552 0.01552 3.03657 D39 -1.10838 0.00011 0.00000 0.01622 0.01622 -1.09216 D40 0.89990 0.00006 0.00000 0.01591 0.01591 0.91581 D41 -1.24918 0.00010 0.00000 0.01483 0.01482 -1.23435 D42 0.90457 0.00010 0.00000 0.01553 0.01553 0.92010 D43 2.91285 0.00005 0.00000 0.01521 0.01521 2.92807 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.029081 0.001800 NO RMS Displacement 0.007153 0.001200 NO Predicted change in Energy=-7.728037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735548 -2.607118 -0.656041 2 6 0 0.478885 -2.538883 0.032215 3 6 0 1.385258 -1.525448 -0.214885 4 6 0 0.177084 0.142892 0.283788 5 6 0 -1.024829 0.076229 -0.397151 6 6 0 -1.073711 -1.663187 -1.606893 7 1 0 2.246115 -1.383318 0.452937 8 1 0 0.630614 -3.207606 0.894656 9 1 0 0.220778 -0.123606 1.349730 10 1 0 0.968557 0.823641 -0.063201 11 1 0 -1.188660 0.703500 -1.286055 12 1 0 -1.937061 -0.243054 0.126966 13 1 0 -2.096963 -1.627453 -2.005632 14 1 0 -1.493926 -3.327644 -0.309800 15 1 0 1.510911 -1.105752 -1.224672 16 1 0 -0.310460 -1.206973 -2.255263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397569 0.000000 3 C 2.421248 1.381890 0.000000 4 C 3.046101 2.710404 2.119367 0.000000 5 C 2.711283 3.047019 2.899502 1.383010 0.000000 6 C 1.381839 2.421585 2.828990 2.898462 2.119300 7 H 3.408494 2.153007 1.098754 2.576590 3.681304 8 H 2.152125 1.101824 2.151795 3.435794 3.897798 9 H 3.332492 2.763337 2.401915 1.099619 2.154777 10 H 3.876279 3.399331 2.390579 1.100114 2.154933 11 H 3.400355 3.877059 3.569407 2.154982 1.100209 12 H 2.765055 3.334157 3.577597 2.154798 1.099458 13 H 2.152810 3.408595 3.917019 3.680605 2.576667 14 H 1.101897 2.151999 3.398031 3.897337 3.437155 15 H 2.761163 2.167650 1.100728 2.369316 2.917507 16 H 2.167630 2.762174 2.672083 2.916610 2.368440 6 7 8 9 10 6 C 0.000000 7 H 3.916946 0.000000 8 H 3.398190 2.476486 0.000000 9 H 3.575979 2.548157 3.144219 0.000000 10 H 3.569056 2.601773 4.157240 1.858178 0.000000 11 H 2.391100 4.379107 4.833426 3.101287 2.482618 12 H 2.401753 4.348036 3.996357 2.483080 3.101067 13 H 1.098779 4.996647 4.283483 4.346485 4.379305 14 H 2.151615 4.283698 2.445156 3.995010 4.832991 15 H 2.671535 1.852549 3.111955 3.042466 2.316402 16 H 1.100485 3.728474 3.848395 3.801562 3.250294 11 12 13 14 15 11 H 0.000000 12 H 1.858144 0.000000 13 H 2.603103 2.547568 0.000000 14 H 4.158892 3.146717 2.475914 0.000000 15 H 3.250360 3.802589 3.728113 3.847446 0.000000 16 H 2.315276 3.041379 1.852218 3.111698 2.095175 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.252760 0.702296 -0.286533 2 6 0 1.256775 -0.695268 -0.286957 3 6 0 0.388157 -1.413402 0.512672 4 6 0 -1.453408 -0.695635 -0.252290 5 6 0 -1.458261 0.687367 -0.251933 6 6 0 0.379451 1.415574 0.512242 7 1 0 0.279721 -2.497545 0.370767 8 1 0 1.845532 -1.217265 -1.058254 9 1 0 -1.295728 -1.244796 -1.191822 10 1 0 -1.996605 -1.247550 0.529104 11 1 0 -2.004757 1.235054 0.530270 12 1 0 -1.304646 1.238267 -1.190931 13 1 0 0.265188 2.499081 0.369861 14 1 0 1.839213 1.227883 -1.057253 15 1 0 0.093266 -1.046943 1.507835 16 1 0 0.085974 1.048220 1.507224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3753243 3.8591964 2.4543207 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2009588512 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000289 0.000065 -0.000689 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654960256 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0052 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 -0.000006869 -0.000043510 0.000093962 2 6 -0.000007808 0.000052957 -0.000123260 3 6 -0.000153660 -0.000108883 -0.000012262 4 6 -0.000176049 0.000042034 -0.000033985 5 6 0.000240217 0.000016522 0.000022864 6 6 0.000000587 -0.000129974 0.000118059 7 1 0.000063475 0.000017034 0.000042202 8 1 0.000009494 -0.000011411 -0.000008782 9 1 -0.000007737 0.000011727 0.000013196 10 1 0.000051079 0.000040131 -0.000018317 11 1 -0.000011623 0.000005808 0.000000103 12 1 -0.000084283 -0.000017619 0.000065346 13 1 -0.000077705 0.000010220 -0.000032777 14 1 0.000012462 0.000016626 -0.000009351 15 1 0.000012244 0.000026862 -0.000009195 16 1 0.000136177 0.000071477 -0.000107803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240217 RMS 0.000072863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187592 RMS 0.000038814 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08977 0.00174 0.01164 0.01191 0.01417 Eigenvalues --- 0.01679 0.02030 0.02623 0.03407 0.03695 Eigenvalues --- 0.03790 0.04218 0.04529 0.04867 0.05109 Eigenvalues --- 0.05293 0.05612 0.05719 0.06421 0.07085 Eigenvalues --- 0.07236 0.08666 0.09043 0.10084 0.10459 Eigenvalues --- 0.11753 0.16108 0.18415 0.40320 0.40808 Eigenvalues --- 0.43034 0.45257 0.47849 0.48042 0.49065 Eigenvalues --- 0.53082 0.53676 0.56016 0.56632 0.59181 Eigenvalues --- 0.60787 0.76149 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D13 D16 1 0.57440 0.55013 -0.21108 0.18337 0.18028 D30 R9 D7 D28 A11 1 0.16837 -0.15259 -0.14052 -0.12324 -0.12145 RFO step: Lambda0=5.669743210D-08 Lambda=-4.82081128D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060870 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64102 -0.00010 0.00000 -0.00017 -0.00017 2.64085 R2 2.61130 -0.00002 0.00000 0.00005 0.00005 2.61135 R3 2.08228 -0.00002 0.00000 -0.00008 -0.00008 2.08220 R4 2.61139 -0.00007 0.00000 -0.00005 -0.00005 2.61134 R5 2.08215 0.00000 0.00000 0.00002 0.00002 2.08217 R6 4.00502 0.00004 0.00000 -0.00024 -0.00024 4.00478 R7 2.07635 0.00008 0.00000 0.00017 0.00017 2.07652 R8 2.08008 0.00002 0.00000 0.00006 0.00006 2.08013 R9 2.61351 -0.00015 0.00000 -0.00019 -0.00019 2.61332 R10 2.07798 0.00001 0.00000 0.00003 0.00003 2.07801 R11 2.07891 0.00007 0.00000 0.00012 0.00012 2.07904 R12 4.00490 0.00006 0.00000 -0.00028 -0.00028 4.00462 R13 2.07909 0.00000 0.00000 0.00002 0.00002 2.07911 R14 2.07767 0.00011 0.00000 0.00022 0.00022 2.07790 R15 2.07639 0.00008 0.00000 0.00013 0.00013 2.07652 R16 2.07962 0.00019 0.00000 0.00032 0.00032 2.07994 A1 2.11551 -0.00006 0.00000 -0.00033 -0.00033 2.11518 A2 2.06603 0.00003 0.00000 0.00024 0.00024 2.06628 A3 2.08802 0.00003 0.00000 0.00011 0.00011 2.08812 A4 2.11495 0.00002 0.00000 0.00010 0.00010 2.11505 A5 2.06633 -0.00001 0.00000 0.00005 0.00005 2.06638 A6 2.08833 -0.00001 0.00000 -0.00014 -0.00014 2.08820 A7 1.73283 0.00006 0.00000 0.00069 0.00069 1.73352 A8 2.09447 -0.00001 0.00000 -0.00016 -0.00016 2.09431 A9 2.11594 0.00001 0.00000 0.00023 0.00023 2.11617 A10 1.77399 -0.00002 0.00000 -0.00004 -0.00004 1.77395 A11 1.55158 -0.00003 0.00000 -0.00026 -0.00026 1.55132 A12 2.00294 0.00000 0.00000 -0.00023 -0.00023 2.00271 A13 1.91944 -0.00006 0.00000 -0.00024 -0.00024 1.91920 A14 1.58545 0.00004 0.00000 0.00007 0.00007 1.58553 A15 1.57356 0.00002 0.00000 0.00030 0.00030 1.57386 A16 2.09455 0.00000 0.00000 -0.00002 -0.00002 2.09453 A17 2.09413 0.00001 0.00000 0.00004 0.00004 2.09417 A18 2.01212 0.00000 0.00000 -0.00008 -0.00008 2.01204 A19 1.91841 0.00003 0.00000 0.00016 0.00016 1.91857 A20 2.09408 0.00000 0.00000 0.00012 0.00012 2.09420 A21 2.09480 0.00000 0.00000 -0.00014 -0.00014 2.09466 A22 1.57411 -0.00001 0.00000 -0.00013 -0.00013 1.57399 A23 1.58543 0.00000 0.00000 0.00038 0.00038 1.58581 A24 2.01215 0.00000 0.00000 -0.00017 -0.00017 2.01198 A25 1.73374 0.00004 0.00000 0.00002 0.00002 1.73376 A26 2.09419 -0.00001 0.00000 0.00013 0.00013 2.09432 A27 2.11632 0.00000 0.00000 -0.00014 -0.00014 2.11618 A28 1.77413 -0.00001 0.00000 -0.00010 -0.00010 1.77403 A29 1.55086 -0.00002 0.00000 0.00021 0.00021 1.55107 A30 2.00270 0.00000 0.00000 -0.00005 -0.00005 2.00265 D1 -0.00114 0.00003 0.00000 0.00068 0.00068 -0.00045 D2 2.96353 0.00003 0.00000 0.00075 0.00075 2.96429 D3 -2.96541 0.00002 0.00000 0.00052 0.00052 -2.96489 D4 -0.00074 0.00002 0.00000 0.00059 0.00059 -0.00015 D5 -1.04266 0.00000 0.00000 -0.00036 -0.00036 -1.04303 D6 -2.95098 0.00000 0.00000 -0.00030 -0.00030 -2.95128 D7 0.60436 0.00001 0.00000 -0.00013 -0.00013 0.60422 D8 1.91941 0.00001 0.00000 -0.00019 -0.00019 1.91922 D9 0.01110 0.00001 0.00000 -0.00013 -0.00013 0.01097 D10 -2.71675 0.00002 0.00000 0.00004 0.00004 -2.71671 D11 1.04392 -0.00001 0.00000 -0.00070 -0.00070 1.04322 D12 2.95157 0.00000 0.00000 -0.00034 -0.00034 2.95122 D13 -0.60331 -0.00001 0.00000 -0.00088 -0.00088 -0.60418 D14 -1.91855 0.00000 0.00000 -0.00079 -0.00079 -1.91934 D15 -0.01091 0.00001 0.00000 -0.00044 -0.00044 -0.01134 D16 2.71741 0.00000 0.00000 -0.00097 -0.00097 2.71644 D17 -0.90567 0.00000 0.00000 0.00115 0.00115 -0.90452 D18 1.23263 0.00000 0.00000 0.00111 0.00111 1.23374 D19 -3.03834 0.00000 0.00000 0.00104 0.00104 -3.03730 D20 -3.06006 0.00000 0.00000 0.00110 0.00110 -3.05896 D21 -0.92176 0.00000 0.00000 0.00105 0.00105 -0.92071 D22 1.09046 -0.00001 0.00000 0.00098 0.00098 1.09144 D23 1.21476 0.00001 0.00000 0.00139 0.00139 1.21615 D24 -2.93012 0.00001 0.00000 0.00135 0.00135 -2.92877 D25 -0.91791 0.00001 0.00000 0.00128 0.00128 -0.91663 D26 0.00077 0.00001 0.00000 -0.00112 -0.00112 -0.00034 D27 -1.78478 0.00000 0.00000 -0.00112 -0.00112 -1.78590 D28 1.80093 0.00002 0.00000 -0.00059 -0.00059 1.80034 D29 -1.79999 0.00000 0.00000 -0.00104 -0.00104 -1.80103 D30 2.69764 -0.00001 0.00000 -0.00104 -0.00104 2.69660 D31 0.00017 0.00001 0.00000 -0.00051 -0.00051 -0.00034 D32 1.78635 -0.00001 0.00000 -0.00088 -0.00088 1.78547 D33 0.00080 -0.00001 0.00000 -0.00088 -0.00088 -0.00009 D34 -2.69668 0.00000 0.00000 -0.00036 -0.00036 -2.69703 D35 0.90396 0.00001 0.00000 0.00104 0.00104 0.90500 D36 3.05842 0.00001 0.00000 0.00115 0.00115 3.05957 D37 -1.21680 0.00001 0.00000 0.00114 0.00114 -1.21566 D38 3.03657 0.00001 0.00000 0.00115 0.00115 3.03772 D39 -1.09216 0.00001 0.00000 0.00126 0.00126 -1.09090 D40 0.91581 0.00001 0.00000 0.00125 0.00125 0.91705 D41 -1.23435 0.00001 0.00000 0.00098 0.00098 -1.23338 D42 0.92010 0.00001 0.00000 0.00110 0.00110 0.92120 D43 2.92807 0.00001 0.00000 0.00108 0.00108 2.92915 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002333 0.001800 NO RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-2.126862D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735761 -2.607279 -0.656054 2 6 0 0.478678 -2.539165 0.032019 3 6 0 1.384880 -1.525489 -0.214572 4 6 0 0.177252 0.143287 0.283419 5 6 0 -1.024838 0.075980 -0.396943 6 6 0 -1.073516 -1.663131 -1.606875 7 1 0 2.245614 -1.383555 0.453599 8 1 0 0.630742 -3.208350 0.894058 9 1 0 0.221374 -0.122371 1.349571 10 1 0 0.968543 0.823970 -0.064324 11 1 0 -1.189562 0.703207 -1.285724 12 1 0 -1.936757 -0.243487 0.127851 13 1 0 -2.096678 -1.627060 -2.006005 14 1 0 -1.494271 -3.327683 -0.309989 15 1 0 1.511156 -1.105588 -1.224228 16 1 0 -0.309811 -1.207065 -2.255101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397479 0.000000 3 C 2.421217 1.381864 0.000000 4 C 3.046607 2.711016 2.119239 0.000000 5 C 2.711196 3.046892 2.899087 1.382911 0.000000 6 C 1.381866 2.421305 2.828633 2.898410 2.119154 7 H 3.408434 2.152957 1.098845 2.576495 3.680967 8 H 2.152084 1.101837 2.151698 3.436860 3.898007 9 H 3.333678 2.764605 2.401880 1.099637 2.154692 10 H 3.876630 3.399989 2.390788 1.100180 2.154922 11 H 3.400256 3.877170 3.569623 2.154971 1.100218 12 H 2.764852 3.333714 3.576878 2.154723 1.099575 13 H 2.152973 3.408510 3.916733 3.680537 2.576484 14 H 1.101854 2.152036 3.398017 3.897917 3.436983 15 H 2.761617 2.167789 1.100758 2.368963 2.917493 16 H 2.167714 2.761725 2.671541 2.916293 2.368590 6 7 8 9 10 6 C 0.000000 7 H 3.916675 0.000000 8 H 3.398068 2.476226 0.000000 9 H 3.576486 2.547724 3.146163 0.000000 10 H 3.568633 2.602368 4.158391 1.858204 0.000000 11 H 2.390850 4.379527 4.833761 3.101145 2.482704 12 H 2.402050 4.347194 3.996191 2.482902 3.101155 13 H 1.098848 4.996443 4.283652 4.347108 4.378727 14 H 2.151669 4.283625 2.445333 3.996449 4.833428 15 H 2.671667 1.852511 3.111892 3.042152 2.315815 16 H 1.100654 3.728055 3.847985 3.801628 3.249430 11 12 13 14 15 11 H 0.000000 12 H 1.858151 0.000000 13 H 2.602270 2.548174 0.000000 14 H 4.158484 3.146389 2.476183 0.000000 15 H 3.251061 3.802557 3.728213 3.847873 0.000000 16 H 2.315771 3.042022 1.852388 3.111821 2.094974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.253858 0.700732 -0.286513 2 6 0 1.256093 -0.696745 -0.286805 3 6 0 0.386113 -1.413807 0.512259 4 6 0 -1.454697 -0.693668 -0.251935 5 6 0 -1.457097 0.689241 -0.252247 6 6 0 0.381290 1.414822 0.512395 7 1 0 0.276344 -2.497854 0.369947 8 1 0 1.844737 -1.219613 -1.057617 9 1 0 -1.298493 -1.243556 -1.191309 10 1 0 -1.998594 -1.244310 0.529963 11 1 0 -2.002981 1.238390 0.529371 12 1 0 -1.302500 1.239342 -1.191690 13 1 0 0.268245 2.498583 0.370444 14 1 0 1.840978 1.225717 -1.057073 15 1 0 0.091498 -1.047566 1.507617 16 1 0 0.087411 1.047404 1.507422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761762 3.8587804 2.4542773 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2011191034 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000027 0.000678 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654689535 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0052 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 -0.000008474 -0.000016971 0.000036468 2 6 -0.000012434 -0.000009989 -0.000036490 3 6 -0.000034592 0.000000787 -0.000006421 4 6 0.000005497 0.000005451 0.000029267 5 6 0.000025242 -0.000018051 -0.000044287 6 6 -0.000010965 -0.000023762 0.000044477 7 1 0.000026558 0.000009396 0.000012606 8 1 -0.000001607 -0.000003682 0.000000282 9 1 -0.000001639 0.000006096 0.000004872 10 1 0.000020358 0.000019019 -0.000003504 11 1 -0.000002162 0.000002013 -0.000003334 12 1 -0.000030899 -0.000003317 0.000027722 13 1 -0.000029599 0.000003331 -0.000009166 14 1 0.000003861 -0.000001615 -0.000004693 15 1 -0.000004639 0.000005569 -0.000000410 16 1 0.000055494 0.000025725 -0.000047388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055494 RMS 0.000021234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077074 RMS 0.000013335 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09015 0.00356 0.01166 0.01193 0.01427 Eigenvalues --- 0.01669 0.02026 0.02633 0.03399 0.03682 Eigenvalues --- 0.03787 0.04226 0.04511 0.04875 0.05086 Eigenvalues --- 0.05293 0.05593 0.05709 0.06418 0.07083 Eigenvalues --- 0.07226 0.08642 0.09048 0.10101 0.10463 Eigenvalues --- 0.11748 0.16134 0.18251 0.40322 0.40810 Eigenvalues --- 0.43057 0.45257 0.47850 0.48043 0.49057 Eigenvalues --- 0.53151 0.53679 0.56021 0.56652 0.59222 Eigenvalues --- 0.60954 0.76218 Eigenvectors required to have negative eigenvalues: R12 R6 D34 D13 D16 1 0.57305 0.55067 -0.20868 0.18297 0.17983 D30 R9 D7 D28 A11 1 0.17304 -0.15316 -0.13941 -0.12190 -0.12039 RFO step: Lambda0=7.865157067D-10 Lambda=-6.86559231D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022337 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64085 -0.00002 0.00000 -0.00002 -0.00002 2.64083 R2 2.61135 0.00001 0.00000 0.00002 0.00002 2.61137 R3 2.08220 0.00000 0.00000 -0.00002 -0.00002 2.08218 R4 2.61134 0.00001 0.00000 0.00001 0.00001 2.61136 R5 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R6 4.00478 0.00000 0.00000 0.00008 0.00008 4.00486 R7 2.07652 0.00003 0.00000 0.00007 0.00007 2.07659 R8 2.08013 0.00000 0.00000 0.00002 0.00002 2.08015 R9 2.61332 0.00002 0.00000 0.00003 0.00003 2.61336 R10 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R11 2.07904 0.00003 0.00000 0.00006 0.00006 2.07910 R12 4.00462 0.00000 0.00000 0.00012 0.00012 4.00474 R13 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R14 2.07790 0.00004 0.00000 0.00010 0.00010 2.07800 R15 2.07652 0.00003 0.00000 0.00007 0.00007 2.07659 R16 2.07994 0.00008 0.00000 0.00017 0.00017 2.08011 A1 2.11518 -0.00002 0.00000 -0.00010 -0.00010 2.11508 A2 2.06628 0.00001 0.00000 0.00005 0.00005 2.06633 A3 2.08812 0.00001 0.00000 0.00008 0.00008 2.08820 A4 2.11505 0.00001 0.00000 0.00005 0.00005 2.11511 A5 2.06638 0.00000 0.00000 -0.00004 -0.00004 2.06634 A6 2.08820 0.00000 0.00000 -0.00002 -0.00002 2.08818 A7 1.73352 0.00002 0.00000 0.00028 0.00028 1.73380 A8 2.09431 0.00000 0.00000 0.00005 0.00005 2.09436 A9 2.11617 0.00000 0.00000 -0.00001 -0.00001 2.11616 A10 1.77395 -0.00001 0.00000 -0.00002 -0.00002 1.77394 A11 1.55132 -0.00001 0.00000 -0.00026 -0.00026 1.55106 A12 2.00271 0.00000 0.00000 -0.00005 -0.00005 2.00266 A13 1.91920 -0.00003 0.00000 -0.00022 -0.00022 1.91898 A14 1.58553 0.00002 0.00000 0.00006 0.00006 1.58559 A15 1.57386 0.00001 0.00000 0.00009 0.00009 1.57396 A16 2.09453 0.00000 0.00000 0.00004 0.00004 2.09458 A17 2.09417 0.00000 0.00000 0.00000 0.00000 2.09417 A18 2.01204 0.00000 0.00000 -0.00002 -0.00002 2.01202 A19 1.91857 0.00001 0.00000 0.00017 0.00017 1.91874 A20 2.09420 0.00000 0.00000 0.00004 0.00004 2.09424 A21 2.09466 0.00000 0.00000 -0.00010 -0.00010 2.09457 A22 1.57399 -0.00001 0.00000 -0.00012 -0.00012 1.57386 A23 1.58581 0.00000 0.00000 0.00007 0.00007 1.58588 A24 2.01198 0.00000 0.00000 0.00000 0.00000 2.01198 A25 1.73376 0.00001 0.00000 -0.00005 -0.00005 1.73371 A26 2.09432 0.00000 0.00000 0.00006 0.00006 2.09438 A27 2.11618 0.00000 0.00000 -0.00004 -0.00004 2.11615 A28 1.77403 0.00000 0.00000 -0.00012 -0.00011 1.77391 A29 1.55107 0.00000 0.00000 0.00011 0.00011 1.55117 A30 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 D1 -0.00045 0.00001 0.00000 0.00032 0.00032 -0.00014 D2 2.96429 0.00001 0.00000 0.00032 0.00032 2.96460 D3 -2.96489 0.00001 0.00000 0.00012 0.00012 -2.96477 D4 -0.00015 0.00000 0.00000 0.00012 0.00012 -0.00003 D5 -1.04303 0.00000 0.00000 -0.00013 -0.00013 -1.04316 D6 -2.95128 0.00000 0.00000 0.00002 0.00002 -2.95126 D7 0.60422 0.00000 0.00000 -0.00005 -0.00005 0.60418 D8 1.91922 0.00001 0.00000 0.00006 0.00006 1.91929 D9 0.01097 0.00000 0.00000 0.00021 0.00021 0.01118 D10 -2.71671 0.00001 0.00000 0.00015 0.00015 -2.71656 D11 1.04322 0.00000 0.00000 -0.00022 -0.00022 1.04300 D12 2.95122 0.00000 0.00000 -0.00004 -0.00004 2.95119 D13 -0.60418 0.00000 0.00000 -0.00008 -0.00008 -0.60426 D14 -1.91934 0.00000 0.00000 -0.00022 -0.00022 -1.91956 D15 -0.01134 0.00001 0.00000 -0.00003 -0.00003 -0.01137 D16 2.71644 0.00000 0.00000 -0.00007 -0.00007 2.71636 D17 -0.90452 0.00000 0.00000 0.00038 0.00038 -0.90414 D18 1.23374 0.00000 0.00000 0.00040 0.00040 1.23414 D19 -3.03730 0.00000 0.00000 0.00039 0.00039 -3.03692 D20 -3.05896 0.00000 0.00000 0.00023 0.00023 -3.05873 D21 -0.92071 0.00000 0.00000 0.00026 0.00026 -0.92045 D22 1.09144 -0.00001 0.00000 0.00024 0.00024 1.09168 D23 1.21615 0.00000 0.00000 0.00034 0.00034 1.21650 D24 -2.92877 0.00000 0.00000 0.00037 0.00037 -2.92841 D25 -0.91663 0.00000 0.00000 0.00035 0.00035 -0.91628 D26 -0.00034 0.00000 0.00000 -0.00035 -0.00035 -0.00069 D27 -1.78590 0.00000 0.00000 -0.00033 -0.00033 -1.78623 D28 1.80034 0.00001 0.00000 -0.00019 -0.00019 1.80015 D29 -1.80103 0.00000 0.00000 -0.00030 -0.00030 -1.80133 D30 2.69660 0.00000 0.00000 -0.00028 -0.00028 2.69632 D31 -0.00034 0.00001 0.00000 -0.00015 -0.00015 -0.00049 D32 1.78547 0.00000 0.00000 -0.00038 -0.00038 1.78509 D33 -0.00009 0.00000 0.00000 -0.00036 -0.00036 -0.00044 D34 -2.69703 0.00000 0.00000 -0.00022 -0.00022 -2.69725 D35 0.90500 0.00000 0.00000 0.00033 0.00033 0.90532 D36 3.05957 0.00000 0.00000 0.00033 0.00033 3.05990 D37 -1.21566 0.00000 0.00000 0.00035 0.00035 -1.21532 D38 3.03772 0.00000 0.00000 0.00036 0.00036 3.03808 D39 -1.09090 0.00000 0.00000 0.00037 0.00037 -1.09053 D40 0.91705 0.00000 0.00000 0.00038 0.00038 0.91744 D41 -1.23338 0.00000 0.00000 0.00036 0.00036 -1.23302 D42 0.92120 0.00000 0.00000 0.00036 0.00036 0.92156 D43 2.92915 0.00000 0.00000 0.00038 0.00038 2.92953 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001020 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-3.393511D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3819 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1019 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3819 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1018 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1192 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0988 -DE/DX = 0.0 ! ! R8 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3829 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0996 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1002 -DE/DX = 0.0 ! ! R12 R(5,6) 2.1192 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1002 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0996 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0988 -DE/DX = 0.0 ! ! R16 R(6,16) 1.1007 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 121.1907 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.3891 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.6407 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1835 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3947 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6449 -DE/DX = 0.0 ! ! A7 A(2,3,4) 99.3235 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.9949 -DE/DX = 0.0 ! ! A9 A(2,3,15) 121.2474 -DE/DX = 0.0 ! ! A10 A(4,3,7) 101.64 -DE/DX = 0.0 ! ! A11 A(4,3,15) 88.8842 -DE/DX = 0.0 ! ! A12 A(7,3,15) 114.7468 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.9621 -DE/DX = 0.0 ! ! A14 A(3,4,9) 90.844 -DE/DX = 0.0 ! ! A15 A(3,4,10) 90.1757 -DE/DX = 0.0 ! ! A16 A(5,4,9) 120.0077 -DE/DX = 0.0 ! ! A17 A(5,4,10) 119.987 -DE/DX = 0.0 ! ! A18 A(9,4,10) 115.2814 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9259 -DE/DX = 0.0 ! ! A20 A(4,5,11) 119.9886 -DE/DX = 0.0 ! ! A21 A(4,5,12) 120.0154 -DE/DX = 0.0 ! ! A22 A(6,5,11) 90.1827 -DE/DX = 0.0 ! ! A23 A(6,5,12) 90.8602 -DE/DX = 0.0 ! ! A24 A(11,5,12) 115.2782 -DE/DX = 0.0 ! ! A25 A(1,6,5) 99.3371 -DE/DX = 0.0 ! ! A26 A(1,6,13) 119.9959 -DE/DX = 0.0 ! ! A27 A(1,6,16) 121.2484 -DE/DX = 0.0 ! ! A28 A(5,6,13) 101.6442 -DE/DX = 0.0 ! ! A29 A(5,6,16) 88.8696 -DE/DX = 0.0 ! ! A30 A(13,6,16) 114.7431 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.026 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.8412 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -169.8755 -DE/DX = 0.0 ! ! D4 D(14,1,2,8) -0.0083 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -59.761 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -169.0959 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 34.6195 -DE/DX = 0.0 ! ! D8 D(14,1,6,5) 109.9634 -DE/DX = 0.0 ! ! D9 D(14,1,6,13) 0.6285 -DE/DX = 0.0 ! ! D10 D(14,1,6,16) -155.656 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 59.7722 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 169.0926 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -34.6171 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -109.9703 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -0.6498 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 155.6404 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -51.8251 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 70.6881 -DE/DX = 0.0 ! ! D19 D(2,3,4,10) -174.0245 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -175.2658 -DE/DX = 0.0 ! ! D21 D(7,3,4,9) -52.7526 -DE/DX = 0.0 ! ! D22 D(7,3,4,10) 62.5348 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) 69.6805 -DE/DX = 0.0 ! ! D24 D(15,3,4,9) -167.8063 -DE/DX = 0.0 ! ! D25 D(15,3,4,10) -52.5189 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -0.0196 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -102.3244 -DE/DX = 0.0 ! ! D28 D(3,4,5,12) 103.1519 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -103.1912 -DE/DX = 0.0 ! ! D30 D(9,4,5,11) 154.504 -DE/DX = 0.0 ! ! D31 D(9,4,5,12) -0.0197 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) 102.2999 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) -0.005 -DE/DX = 0.0 ! ! D34 D(10,4,5,12) -154.5286 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 51.8525 -DE/DX = 0.0 ! ! D36 D(4,5,6,13) 175.3005 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) -69.6524 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 174.0483 -DE/DX = 0.0 ! ! D39 D(11,5,6,13) -62.5037 -DE/DX = 0.0 ! ! D40 D(11,5,6,16) 52.5434 -DE/DX = 0.0 ! ! D41 D(12,5,6,1) -70.6672 -DE/DX = 0.0 ! ! D42 D(12,5,6,13) 52.7808 -DE/DX = 0.0 ! ! D43 D(12,5,6,16) 167.8278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735761 -2.607279 -0.656054 2 6 0 0.478678 -2.539165 0.032019 3 6 0 1.384880 -1.525489 -0.214572 4 6 0 0.177252 0.143287 0.283419 5 6 0 -1.024838 0.075980 -0.396943 6 6 0 -1.073516 -1.663131 -1.606875 7 1 0 2.245614 -1.383555 0.453599 8 1 0 0.630742 -3.208350 0.894058 9 1 0 0.221374 -0.122371 1.349571 10 1 0 0.968543 0.823970 -0.064324 11 1 0 -1.189562 0.703207 -1.285724 12 1 0 -1.936757 -0.243487 0.127851 13 1 0 -2.096678 -1.627060 -2.006005 14 1 0 -1.494271 -3.327683 -0.309989 15 1 0 1.511156 -1.105588 -1.224228 16 1 0 -0.309811 -1.207065 -2.255101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397479 0.000000 3 C 2.421217 1.381864 0.000000 4 C 3.046607 2.711016 2.119239 0.000000 5 C 2.711196 3.046892 2.899087 1.382911 0.000000 6 C 1.381866 2.421305 2.828633 2.898410 2.119154 7 H 3.408434 2.152957 1.098845 2.576495 3.680967 8 H 2.152084 1.101837 2.151698 3.436860 3.898007 9 H 3.333678 2.764605 2.401880 1.099637 2.154692 10 H 3.876630 3.399989 2.390788 1.100180 2.154922 11 H 3.400256 3.877170 3.569623 2.154971 1.100218 12 H 2.764852 3.333714 3.576878 2.154723 1.099575 13 H 2.152973 3.408510 3.916733 3.680537 2.576484 14 H 1.101854 2.152036 3.398017 3.897917 3.436983 15 H 2.761617 2.167789 1.100758 2.368963 2.917493 16 H 2.167714 2.761725 2.671541 2.916293 2.368590 6 7 8 9 10 6 C 0.000000 7 H 3.916675 0.000000 8 H 3.398068 2.476226 0.000000 9 H 3.576486 2.547724 3.146163 0.000000 10 H 3.568633 2.602368 4.158391 1.858204 0.000000 11 H 2.390850 4.379527 4.833761 3.101145 2.482704 12 H 2.402050 4.347194 3.996191 2.482902 3.101155 13 H 1.098848 4.996443 4.283652 4.347108 4.378727 14 H 2.151669 4.283625 2.445333 3.996449 4.833428 15 H 2.671667 1.852511 3.111892 3.042152 2.315815 16 H 1.100654 3.728055 3.847985 3.801628 3.249430 11 12 13 14 15 11 H 0.000000 12 H 1.858151 0.000000 13 H 2.602270 2.548174 0.000000 14 H 4.158484 3.146389 2.476183 0.000000 15 H 3.251061 3.802557 3.728213 3.847873 0.000000 16 H 2.315771 3.042022 1.852388 3.111821 2.094974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.253858 0.700732 -0.286513 2 6 0 1.256093 -0.696745 -0.286805 3 6 0 0.386113 -1.413807 0.512259 4 6 0 -1.454697 -0.693668 -0.251935 5 6 0 -1.457097 0.689241 -0.252247 6 6 0 0.381290 1.414822 0.512395 7 1 0 0.276344 -2.497854 0.369947 8 1 0 1.844737 -1.219613 -1.057617 9 1 0 -1.298493 -1.243556 -1.191309 10 1 0 -1.998594 -1.244310 0.529963 11 1 0 -2.002981 1.238390 0.529371 12 1 0 -1.302500 1.239342 -1.191690 13 1 0 0.268245 2.498583 0.370444 14 1 0 1.840978 1.225717 -1.057073 15 1 0 0.091498 -1.047566 1.507617 16 1 0 0.087411 1.047404 1.507422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761762 3.8587804 2.4542773 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36477 -1.17079 -1.10555 -0.89142 -0.80927 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32395 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16980 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165151 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165114 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169120 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212153 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212124 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169110 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897618 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878534 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891999 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895383 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895381 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891992 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897621 0.000000 0.000000 0.000000 14 H 0.000000 0.878555 0.000000 0.000000 15 H 0.000000 0.000000 0.890061 0.000000 16 H 0.000000 0.000000 0.000000 0.890084 Mulliken charges: 1 1 C -0.165151 2 C -0.165114 3 C -0.169120 4 C -0.212153 5 C -0.212124 6 C -0.169110 7 H 0.102382 8 H 0.121466 9 H 0.108001 10 H 0.104617 11 H 0.104619 12 H 0.108008 13 H 0.102379 14 H 0.121445 15 H 0.109939 16 H 0.109916 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043706 2 C -0.043648 3 C 0.043201 4 C 0.000465 5 C 0.000503 6 C 0.043184 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0010 Z= 0.1266 Tot= 0.5604 N-N= 1.422011191034D+02 E-N=-2.403695210976D+02 KE=-2.140102094461D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RAM1|ZDO|C6H10|VR813|16-Nov-2015|0| |# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-0.7357609989,-2.6072789294,-0.656 0542346|C,0.4786780137,-2.539164972,0.0320191407|C,1.3848798366,-1.525 4893949,-0.2145715139|C,0.1772520537,0.1432872396,0.2834187787|C,-1.02 4837653,0.0759804284,-0.3969432254|C,-1.0735164447,-1.6631310094,-1.60 68748842|H,2.2456137809,-1.3835549749,0.4535985928|H,0.6307421238,-3.2 083504895,0.8940583445|H,0.2213744899,-0.1223713444,1.3495708729|H,0.9 685431343,0.8239696491,-0.0643241778|H,-1.1895619769,0.703207473,-1.28 57240757|H,-1.9367569925,-0.243487242,0.1278505897|H,-2.0966782215,-1. 6270599105,-2.006005286|H,-1.4942714749,-3.3276832109,-0.309989122|H,1 .5111556245,-1.1055884695,-1.2242279203|H,-0.309810535,-1.2070651829,- 2.2551011894||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=3.4 75e-009|RMSF=2.123e-005|Dipole=-0.0006904,0.2195497,-0.0203988|PG=C01 [X(C6H10)]||@ CONFIDENCE IS WHAT YOU FEEL BEFORE YOU FULLY COMPREHEND THE SITUATION. Job cpu time: 0 days 0 hours 1 minutes 10.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 16 15:29:44 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7357609989,-2.6072789294,-0.6560542346 C,0,0.4786780137,-2.539164972,0.0320191407 C,0,1.3848798366,-1.5254893949,-0.2145715139 C,0,0.1772520537,0.1432872396,0.2834187787 C,0,-1.024837653,0.0759804284,-0.3969432254 C,0,-1.0735164447,-1.6631310094,-1.6068748842 H,0,2.2456137809,-1.3835549749,0.4535985928 H,0,0.6307421238,-3.2083504895,0.8940583445 H,0,0.2213744899,-0.1223713444,1.3495708729 H,0,0.9685431343,0.8239696491,-0.0643241778 H,0,-1.1895619769,0.703207473,-1.2857240757 H,0,-1.9367569925,-0.243487242,0.1278505897 H,0,-2.0966782215,-1.6270599105,-2.006005286 H,0,-1.4942714749,-3.3276832109,-0.309989122 H,0,1.5111556245,-1.1055884695,-1.2242279203 H,0,-0.309810535,-1.2070651829,-2.2551011894 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3819 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1019 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3819 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1192 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0988 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3829 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0996 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1002 calculate D2E/DX2 analytically ! ! R12 R(5,6) 2.1192 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1002 calculate D2E/DX2 analytically ! ! R14 R(5,12) 1.0996 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.0988 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.1007 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.1907 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 118.3891 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 119.6407 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.1835 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.3947 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 119.6449 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 99.3235 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 119.9949 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 121.2474 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 101.64 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 88.8842 calculate D2E/DX2 analytically ! ! A12 A(7,3,15) 114.7468 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 109.9621 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 90.844 calculate D2E/DX2 analytically ! ! A15 A(3,4,10) 90.1757 calculate D2E/DX2 analytically ! ! A16 A(5,4,9) 120.0077 calculate D2E/DX2 analytically ! ! A17 A(5,4,10) 119.987 calculate D2E/DX2 analytically ! ! A18 A(9,4,10) 115.2814 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.9259 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 119.9886 calculate D2E/DX2 analytically ! ! A21 A(4,5,12) 120.0154 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 90.1827 calculate D2E/DX2 analytically ! ! A23 A(6,5,12) 90.8602 calculate D2E/DX2 analytically ! ! A24 A(11,5,12) 115.2782 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 99.3371 calculate D2E/DX2 analytically ! ! A26 A(1,6,13) 119.9959 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 121.2484 calculate D2E/DX2 analytically ! ! A28 A(5,6,13) 101.6442 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 88.8696 calculate D2E/DX2 analytically ! ! A30 A(13,6,16) 114.7431 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.026 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.8412 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -169.8755 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,8) -0.0083 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -59.761 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -169.0959 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 34.6195 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,5) 109.9634 calculate D2E/DX2 analytically ! ! D9 D(14,1,6,13) 0.6285 calculate D2E/DX2 analytically ! ! D10 D(14,1,6,16) -155.656 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 59.7722 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 169.0926 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -34.6171 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -109.9703 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) -0.6498 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 155.6404 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -51.8251 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) 70.6881 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,10) -174.0245 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,5) -175.2658 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,9) -52.7526 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,10) 62.5348 calculate D2E/DX2 analytically ! ! D23 D(15,3,4,5) 69.6805 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,9) -167.8063 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,10) -52.5189 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -0.0196 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -102.3244 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,12) 103.1519 calculate D2E/DX2 analytically ! ! D29 D(9,4,5,6) -103.1912 calculate D2E/DX2 analytically ! ! D30 D(9,4,5,11) 154.504 calculate D2E/DX2 analytically ! ! D31 D(9,4,5,12) -0.0197 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,6) 102.2999 calculate D2E/DX2 analytically ! ! D33 D(10,4,5,11) -0.005 calculate D2E/DX2 analytically ! ! D34 D(10,4,5,12) -154.5286 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 51.8525 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,13) 175.3005 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,16) -69.6524 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) 174.0483 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,13) -62.5037 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,16) 52.5434 calculate D2E/DX2 analytically ! ! D41 D(12,5,6,1) -70.6672 calculate D2E/DX2 analytically ! ! D42 D(12,5,6,13) 52.7808 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,16) 167.8278 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735761 -2.607279 -0.656054 2 6 0 0.478678 -2.539165 0.032019 3 6 0 1.384880 -1.525489 -0.214572 4 6 0 0.177252 0.143287 0.283419 5 6 0 -1.024838 0.075980 -0.396943 6 6 0 -1.073516 -1.663131 -1.606875 7 1 0 2.245614 -1.383555 0.453599 8 1 0 0.630742 -3.208350 0.894058 9 1 0 0.221374 -0.122371 1.349571 10 1 0 0.968543 0.823970 -0.064324 11 1 0 -1.189562 0.703207 -1.285724 12 1 0 -1.936757 -0.243487 0.127851 13 1 0 -2.096678 -1.627060 -2.006005 14 1 0 -1.494271 -3.327683 -0.309989 15 1 0 1.511156 -1.105588 -1.224228 16 1 0 -0.309811 -1.207065 -2.255101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397479 0.000000 3 C 2.421217 1.381864 0.000000 4 C 3.046607 2.711016 2.119239 0.000000 5 C 2.711196 3.046892 2.899087 1.382911 0.000000 6 C 1.381866 2.421305 2.828633 2.898410 2.119154 7 H 3.408434 2.152957 1.098845 2.576495 3.680967 8 H 2.152084 1.101837 2.151698 3.436860 3.898007 9 H 3.333678 2.764605 2.401880 1.099637 2.154692 10 H 3.876630 3.399989 2.390788 1.100180 2.154922 11 H 3.400256 3.877170 3.569623 2.154971 1.100218 12 H 2.764852 3.333714 3.576878 2.154723 1.099575 13 H 2.152973 3.408510 3.916733 3.680537 2.576484 14 H 1.101854 2.152036 3.398017 3.897917 3.436983 15 H 2.761617 2.167789 1.100758 2.368963 2.917493 16 H 2.167714 2.761725 2.671541 2.916293 2.368590 6 7 8 9 10 6 C 0.000000 7 H 3.916675 0.000000 8 H 3.398068 2.476226 0.000000 9 H 3.576486 2.547724 3.146163 0.000000 10 H 3.568633 2.602368 4.158391 1.858204 0.000000 11 H 2.390850 4.379527 4.833761 3.101145 2.482704 12 H 2.402050 4.347194 3.996191 2.482902 3.101155 13 H 1.098848 4.996443 4.283652 4.347108 4.378727 14 H 2.151669 4.283625 2.445333 3.996449 4.833428 15 H 2.671667 1.852511 3.111892 3.042152 2.315815 16 H 1.100654 3.728055 3.847985 3.801628 3.249430 11 12 13 14 15 11 H 0.000000 12 H 1.858151 0.000000 13 H 2.602270 2.548174 0.000000 14 H 4.158484 3.146389 2.476183 0.000000 15 H 3.251061 3.802557 3.728213 3.847873 0.000000 16 H 2.315771 3.042022 1.852388 3.111821 2.094974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.253858 0.700732 -0.286513 2 6 0 1.256093 -0.696745 -0.286805 3 6 0 0.386113 -1.413807 0.512259 4 6 0 -1.454697 -0.693668 -0.251935 5 6 0 -1.457097 0.689241 -0.252247 6 6 0 0.381290 1.414822 0.512395 7 1 0 0.276344 -2.497854 0.369947 8 1 0 1.844737 -1.219613 -1.057617 9 1 0 -1.298493 -1.243556 -1.191309 10 1 0 -1.998594 -1.244310 0.529963 11 1 0 -2.002981 1.238390 0.529371 12 1 0 -1.302500 1.239342 -1.191690 13 1 0 0.268245 2.498583 0.370444 14 1 0 1.840978 1.225717 -1.057073 15 1 0 0.091498 -1.047566 1.507617 16 1 0 0.087411 1.047404 1.507422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761762 3.8587804 2.4542773 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2011191034 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vr813\3rd year comp lab\Exercise DA\DA_butaethene_TS_optfreq_321G_(ii).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654689535 A.U. after 2 cycles NFock= 1 Conv=0.38D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.28D-07 Max=1.65D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=4.48D-08 Max=3.26D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.02D-09 Max=3.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36477 -1.17079 -1.10555 -0.89142 -0.80927 Alpha occ. eigenvalues -- -0.68410 -0.61839 -0.58400 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46891 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32395 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10687 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16980 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165151 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165114 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169120 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212153 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.212124 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.169110 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897618 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878534 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891999 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895383 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.895381 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891992 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897621 0.000000 0.000000 0.000000 14 H 0.000000 0.878555 0.000000 0.000000 15 H 0.000000 0.000000 0.890061 0.000000 16 H 0.000000 0.000000 0.000000 0.890084 Mulliken charges: 1 1 C -0.165151 2 C -0.165114 3 C -0.169120 4 C -0.212153 5 C -0.212124 6 C -0.169110 7 H 0.102382 8 H 0.121466 9 H 0.108001 10 H 0.104617 11 H 0.104619 12 H 0.108008 13 H 0.102379 14 H 0.121445 15 H 0.109939 16 H 0.109916 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043706 2 C -0.043648 3 C 0.043201 4 C 0.000465 5 C 0.000503 6 C 0.043184 APT charges: 1 1 C -0.168990 2 C -0.168915 3 C -0.032800 4 C -0.129109 5 C -0.129094 6 C -0.032752 7 H 0.067323 8 H 0.101526 9 H 0.052420 10 H 0.064613 11 H 0.064644 12 H 0.052449 13 H 0.067336 14 H 0.101507 15 H 0.044924 16 H 0.044880 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067483 2 C -0.067389 3 C 0.079447 4 C -0.012077 5 C -0.012001 6 C 0.079464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5460 Y= -0.0010 Z= 0.1266 Tot= 0.5604 N-N= 1.422011191034D+02 E-N=-2.403695210991D+02 KE=-2.140102094432D+01 Exact polarizability: 66.758 -0.018 74.361 -8.391 -0.014 41.026 Approx polarizability: 55.344 -0.019 63.271 -7.299 -0.012 28.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -956.4045 -5.3595 -3.8118 -2.7075 -0.0032 0.0145 Low frequencies --- 0.0406 147.0010 246.5864 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3292979 1.4071403 1.2374746 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -956.4045 147.0009 246.5864 Red. masses -- 6.2241 1.9523 4.8575 Frc consts -- 3.3544 0.0249 0.1740 IR Inten -- 5.6335 0.2691 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 -0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 2 6 0.03 0.09 -0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 3 6 -0.31 0.09 -0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 4 6 0.29 -0.13 0.12 -0.06 0.02 0.17 0.02 0.23 -0.03 5 6 0.29 0.13 0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 6 6 -0.31 -0.09 -0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 7 1 -0.08 0.05 -0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 8 1 0.12 -0.05 0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 9 1 -0.22 0.06 -0.09 -0.21 -0.23 0.29 0.19 0.27 -0.02 10 1 -0.21 0.06 -0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 11 1 -0.21 -0.06 -0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 12 1 -0.22 -0.06 -0.09 0.22 -0.23 -0.29 -0.20 0.27 0.02 13 1 -0.08 -0.05 -0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 14 1 0.12 0.05 0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 15 1 0.27 -0.08 0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 16 1 0.27 0.08 0.16 -0.10 -0.12 0.02 -0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.3862 389.4846 422.0876 Red. masses -- 2.8217 2.8249 2.0642 Frc consts -- 0.1233 0.2525 0.2167 IR Inten -- 0.4657 0.0430 2.4994 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 -0.03 0.12 2 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 -0.03 -0.12 3 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 0.04 0.00 0.05 4 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 0.02 0.02 5 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 0.02 -0.02 6 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 -0.04 0.00 -0.05 7 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 -0.09 0.01 0.07 8 1 0.38 0.02 0.23 0.11 -0.12 0.04 -0.39 0.00 -0.35 9 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 0.20 0.05 0.02 10 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 0.17 -0.04 0.02 11 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 -0.17 -0.04 -0.02 12 1 -0.25 0.00 0.06 -0.05 0.01 0.00 -0.20 0.05 -0.02 13 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 0.09 0.01 -0.07 14 1 0.38 -0.02 0.23 0.11 0.12 0.04 0.39 0.01 0.35 15 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 0.28 0.02 0.12 16 1 -0.12 0.12 -0.14 0.02 -0.47 -0.02 -0.28 0.02 -0.12 7 8 9 A A A Frequencies -- 505.9758 629.5151 685.3664 Red. masses -- 3.5551 2.0817 1.0990 Frc consts -- 0.5362 0.4860 0.3041 IR Inten -- 0.8486 0.5532 1.3002 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 2 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 3 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 -0.01 4 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 5 6 0.26 -0.04 0.11 0.01 0.00 0.01 -0.02 0.00 0.05 6 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 -0.01 7 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 8 1 -0.25 0.06 -0.25 -0.24 0.03 0.06 0.03 0.00 0.00 9 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 0.48 0.11 0.06 10 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 11 1 0.24 -0.03 0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 12 1 0.24 -0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 13 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 14 1 0.25 0.07 0.25 0.24 0.03 -0.06 0.03 0.00 0.00 15 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 16 1 -0.02 0.18 0.02 0.09 -0.48 -0.19 -0.01 0.03 -0.01 10 11 12 A A A Frequencies -- 729.3403 816.6031 876.2688 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3585 0.4921 0.4628 IR Inten -- 20.2349 0.3670 0.3668 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 -0.01 0.00 0.00 2 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 -0.01 0.00 0.00 3 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 4 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02 5 6 0.02 0.00 0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 6 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 7 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 0.01 0.00 0.02 8 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03 9 1 -0.01 -0.01 0.02 -0.04 0.02 -0.04 -0.09 0.42 -0.26 10 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 0.23 -0.42 -0.13 11 1 0.00 -0.02 0.02 0.04 -0.03 0.04 0.23 0.42 -0.13 12 1 -0.01 0.01 0.02 0.04 0.02 0.03 -0.09 -0.42 -0.26 13 1 0.35 0.11 0.30 0.44 0.13 0.30 0.01 0.00 0.02 14 1 0.31 0.03 0.26 0.04 -0.01 0.07 0.03 0.00 0.03 15 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 0.03 0.01 0.01 16 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 0.04 -0.01 0.01 13 14 15 A A A Frequencies -- 916.1015 923.1420 938.4026 Red. masses -- 1.2153 1.1520 1.0718 Frc consts -- 0.6009 0.5784 0.5561 IR Inten -- 2.2801 29.2531 0.9518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 2 6 -0.01 -0.03 0.02 0.05 0.01 0.05 0.01 0.00 -0.01 3 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 4 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 5 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.02 0.00 -0.05 6 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 7 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 8 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 9 1 0.27 0.00 0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 10 1 0.29 -0.05 0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 11 1 0.28 0.05 0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 12 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 13 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 0.01 0.01 0.03 14 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 15 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.02 16 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 0.06 0.00 0.02 16 17 18 A A A Frequencies -- 984.3429 992.3663 1046.2645 Red. masses -- 1.4586 1.2846 1.0830 Frc consts -- 0.8327 0.7454 0.6985 IR Inten -- 4.6424 2.4861 1.3739 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 2 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 3 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.02 5 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.02 6 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 7 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 8 1 0.49 -0.04 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 9 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 10 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.06 -0.17 11 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 12 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 13 1 0.15 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 14 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 15 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 16 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.4167 1100.5232 1101.0240 Red. masses -- 1.5755 1.2076 1.3595 Frc consts -- 1.0997 0.8617 0.9710 IR Inten -- 0.1026 35.0964 0.1922 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.08 0.00 0.01 -0.02 0.02 0.04 -0.02 2 6 -0.02 0.06 0.08 0.00 -0.01 -0.03 -0.02 0.04 0.02 3 6 -0.04 -0.09 -0.05 0.06 -0.01 0.04 0.06 -0.06 0.03 4 6 -0.04 0.01 -0.01 0.04 0.00 0.02 0.08 -0.01 0.03 5 6 0.04 0.01 0.01 0.05 0.01 0.02 -0.07 -0.01 -0.02 6 6 0.04 -0.09 0.05 0.06 0.02 0.04 -0.05 -0.06 -0.02 7 1 -0.21 -0.11 0.36 -0.24 0.04 -0.12 -0.40 0.00 0.01 8 1 -0.01 0.21 -0.02 0.01 -0.06 0.01 0.00 0.13 -0.04 9 1 0.20 -0.01 0.04 -0.33 0.10 -0.11 -0.33 0.05 -0.08 10 1 0.12 -0.04 0.06 -0.29 0.08 -0.15 -0.30 0.10 -0.14 11 1 -0.12 -0.04 -0.06 -0.33 -0.10 -0.16 0.25 0.09 0.12 12 1 -0.20 -0.02 -0.04 -0.37 -0.11 -0.12 0.28 0.03 0.07 13 1 0.21 -0.11 -0.36 -0.29 -0.04 -0.12 0.36 0.00 -0.02 14 1 0.01 0.21 0.02 0.01 0.04 0.00 0.00 0.14 0.04 15 1 0.37 0.23 -0.02 -0.32 0.04 -0.10 -0.26 0.19 -0.15 16 1 -0.37 0.22 0.02 -0.35 -0.06 -0.11 0.22 0.18 0.14 22 23 24 A A A Frequencies -- 1170.5916 1208.3221 1268.0211 Red. masses -- 1.4780 1.1968 1.1692 Frc consts -- 1.1933 1.0295 1.1076 IR Inten -- 0.0810 0.2403 0.4080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 2 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 3 6 0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 4 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 6 6 -0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 7 1 -0.01 0.00 -0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 8 1 -0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 9 1 -0.03 0.45 -0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 10 1 0.13 -0.47 -0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 11 1 -0.12 -0.47 0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 12 1 0.03 0.45 0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 13 1 0.01 0.00 0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 14 1 0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 15 1 -0.07 0.03 -0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 16 1 0.07 0.03 0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.6596 1370.7990 1392.9992 Red. masses -- 1.1966 1.2482 1.1026 Frc consts -- 1.2918 1.3819 1.2606 IR Inten -- 0.0220 0.4076 0.7247 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 2 6 -0.04 0.02 0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 3 6 0.02 0.02 -0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 4 6 0.01 0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 5 6 0.01 -0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 6 6 0.02 -0.02 -0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 7 1 0.10 0.03 -0.11 0.08 0.04 -0.22 -0.22 -0.03 0.40 8 1 -0.09 -0.13 0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 9 1 0.07 0.38 -0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.09 10 1 -0.08 0.39 0.16 -0.02 -0.25 -0.17 0.02 -0.16 -0.11 11 1 -0.08 -0.39 0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 12 1 0.07 -0.38 -0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 13 1 0.10 -0.03 -0.11 0.08 -0.04 -0.22 0.22 -0.02 -0.40 14 1 -0.09 0.13 0.10 -0.14 0.18 0.13 0.04 -0.13 -0.03 15 1 0.16 0.19 -0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 16 1 0.16 -0.19 -0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.5490 1484.0131 1540.5816 Red. masses -- 1.1157 1.8392 3.7970 Frc consts -- 1.2802 2.3864 5.3096 IR Inten -- 0.2997 0.9721 3.6777 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 -0.01 0.20 0.01 2 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 -0.01 -0.20 0.01 3 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 -0.06 0.04 -0.01 4 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 0.06 0.28 0.02 5 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 0.06 -0.28 0.02 6 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 -0.06 -0.04 -0.01 7 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 0.21 0.00 -0.09 8 1 0.02 0.06 -0.02 0.09 0.07 -0.12 0.12 0.05 -0.06 9 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 -0.28 -0.12 0.18 10 1 0.03 -0.36 -0.27 0.05 0.04 0.10 -0.08 -0.11 -0.33 11 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 -0.08 0.11 -0.33 12 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 -0.28 0.12 0.18 13 1 -0.10 0.01 0.17 0.20 0.03 -0.43 0.21 0.00 -0.09 14 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 0.12 -0.05 -0.06 15 1 0.08 0.17 -0.04 0.02 0.42 -0.07 0.19 -0.02 0.08 16 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 0.19 0.02 0.08 31 32 33 A A A Frequencies -- 1689.7127 1720.4518 3144.8527 Red. masses -- 6.6533 8.8688 1.0978 Frc consts -- 11.1921 15.4668 6.3972 IR Inten -- 3.8891 0.0622 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 0.21 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 2 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 3 6 -0.19 -0.19 0.20 0.09 0.15 -0.12 0.00 0.01 0.01 4 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 0.02 0.00 -0.06 5 6 0.01 0.01 0.01 0.02 0.31 0.01 -0.02 0.00 0.06 6 6 0.20 -0.19 -0.20 0.09 -0.15 -0.12 0.00 0.01 -0.01 7 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 -0.01 -0.09 -0.01 8 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 -0.05 0.04 0.06 9 1 0.01 -0.01 0.01 0.03 0.03 -0.18 -0.06 0.24 0.38 10 1 0.05 -0.02 0.02 -0.13 0.03 0.14 -0.24 -0.26 0.34 11 1 -0.05 -0.03 -0.02 -0.13 -0.03 0.14 0.25 -0.26 -0.35 12 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.18 0.06 0.24 -0.37 13 1 -0.04 -0.16 0.16 0.08 -0.10 -0.03 0.01 -0.08 0.01 14 1 0.05 -0.36 0.01 0.07 0.00 0.01 0.05 0.04 -0.06 15 1 -0.07 0.21 0.09 0.12 -0.18 0.01 0.05 -0.06 -0.17 16 1 0.06 0.21 -0.09 0.12 0.18 0.01 -0.05 -0.05 0.15 34 35 36 A A A Frequencies -- 3149.5084 3150.9621 3174.3660 Red. masses -- 1.0937 1.0913 1.1085 Frc consts -- 6.3920 6.3836 6.5812 IR Inten -- 2.9982 0.8535 7.6105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 2 6 -0.01 0.01 0.02 0.01 -0.01 -0.02 0.00 0.00 0.00 3 6 0.01 -0.04 -0.05 -0.01 0.03 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.01 0.06 5 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 0.01 0.06 6 6 0.01 0.03 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 7 1 0.04 0.34 0.02 -0.03 -0.23 -0.02 -0.01 -0.06 -0.01 8 1 0.16 -0.15 -0.21 -0.17 0.15 0.22 -0.02 0.02 0.03 9 1 0.00 0.00 0.00 0.02 -0.08 -0.12 0.05 -0.22 -0.33 10 1 0.01 0.01 -0.02 0.08 0.09 -0.11 0.28 0.30 -0.40 11 1 0.04 -0.04 -0.06 -0.08 0.08 0.10 0.29 -0.30 -0.40 12 1 0.01 0.03 -0.04 -0.02 -0.07 0.11 0.05 0.21 -0.32 13 1 0.04 -0.27 0.02 0.04 -0.32 0.02 0.00 0.04 -0.01 14 1 0.11 0.11 -0.15 0.21 0.19 -0.27 -0.05 -0.04 0.06 15 1 -0.18 0.20 0.58 0.11 -0.13 -0.38 0.00 -0.01 -0.02 16 1 -0.14 -0.16 0.46 -0.16 -0.18 0.52 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 3174.6812 3183.5043 3187.4139 Red. masses -- 1.0853 1.0860 1.0507 Frc consts -- 6.4447 6.4846 6.2893 IR Inten -- 12.3308 42.1441 18.3187 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.03 0.03 0.02 -0.04 0.00 0.00 0.00 2 6 -0.03 0.02 0.03 0.03 -0.02 -0.04 0.00 0.00 0.00 3 6 -0.01 0.02 0.02 0.00 -0.02 -0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.02 6 6 0.01 0.03 -0.02 0.00 0.02 -0.02 0.00 0.00 0.00 7 1 -0.03 -0.21 -0.02 0.01 0.09 0.00 -0.01 -0.07 -0.01 8 1 0.33 -0.29 -0.43 -0.35 0.31 0.45 -0.04 0.04 0.05 9 1 0.00 -0.01 -0.01 0.01 -0.02 -0.04 -0.09 0.28 0.50 10 1 -0.01 -0.01 0.01 -0.05 -0.05 0.07 0.19 0.19 -0.29 11 1 -0.01 0.01 0.02 -0.05 0.05 0.07 0.19 -0.18 -0.28 12 1 0.00 -0.02 0.04 0.01 0.02 -0.04 -0.09 -0.28 0.49 13 1 0.03 -0.22 0.02 0.01 -0.10 0.00 -0.01 0.07 -0.01 14 1 -0.33 -0.28 0.42 -0.35 -0.31 0.45 -0.04 -0.04 0.06 15 1 0.08 -0.08 -0.26 -0.07 0.07 0.22 -0.02 0.03 0.06 16 1 -0.08 -0.08 0.26 -0.07 -0.07 0.22 -0.02 -0.02 0.06 40 41 42 A A A Frequencies -- 3196.1634 3198.1697 3198.8009 Red. masses -- 1.0516 1.0548 1.0506 Frc consts -- 6.3294 6.3566 6.3339 IR Inten -- 1.7025 4.8155 40.8591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 -0.01 -0.02 0.01 4 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 5 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.01 -0.03 0.00 6 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 0.01 -0.03 -0.02 7 1 0.05 0.47 0.07 0.07 0.63 0.09 0.03 0.32 0.05 8 1 0.01 -0.01 -0.01 -0.02 0.02 0.03 0.02 -0.02 -0.03 9 1 0.05 -0.17 -0.29 -0.02 0.05 0.09 -0.06 0.18 0.32 10 1 -0.14 -0.14 0.22 0.06 0.06 -0.09 0.17 0.17 -0.26 11 1 0.15 -0.15 -0.22 0.02 -0.02 -0.02 -0.18 0.18 0.27 12 1 -0.05 -0.17 0.31 0.00 0.00 0.01 0.06 0.19 -0.34 13 1 -0.05 0.43 -0.06 0.06 -0.58 0.08 -0.05 0.44 -0.06 14 1 -0.02 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 15 1 0.07 -0.11 -0.25 0.09 -0.13 -0.30 0.06 -0.08 -0.19 16 1 -0.07 -0.10 0.24 0.08 0.12 -0.28 -0.07 -0.10 0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.40141 467.69730 735.34527 X 0.99964 -0.00069 -0.02694 Y 0.00069 1.00000 -0.00005 Z 0.02694 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21002 0.18519 0.11779 Rotational constants (GHZ): 4.37618 3.85878 2.45428 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.2 (Joules/Mol) 88.86836 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.50 354.78 391.90 560.38 607.29 (Kelvin) 727.99 905.73 986.09 1049.36 1174.91 1260.75 1318.06 1328.19 1350.15 1416.25 1427.79 1505.34 1565.99 1583.41 1584.13 1684.22 1738.50 1824.40 1947.61 1972.27 2004.21 2007.88 2135.16 2216.55 2431.12 2475.34 4524.74 4531.43 4533.53 4567.20 4567.65 4580.35 4585.97 4598.56 4601.45 4602.36 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112359 Sum of electronic and zero-point Energies= 0.253275 Sum of electronic and thermal Energies= 0.259454 Sum of electronic and thermal Enthalpies= 0.260398 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.888 76.576 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.927 10.994 Vibration 1 0.617 1.906 2.711 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208197D-51 -51.681526 -119.001111 Total V=0 0.287976D+14 13.459356 30.991314 Vib (Bot) 0.528375D-64 -64.277058 -148.003395 Vib (Bot) 1 0.138056D+01 0.140054 0.322486 Vib (Bot) 2 0.792767D+00 -0.100854 -0.232226 Vib (Bot) 3 0.708647D+00 -0.149570 -0.344398 Vib (Bot) 4 0.461115D+00 -0.336190 -0.774107 Vib (Bot) 5 0.415338D+00 -0.381599 -0.878663 Vib (Bot) 6 0.323097D+00 -0.490667 -1.129802 Vib (V=0) 0.730844D+01 0.863825 1.989030 Vib (V=0) 1 0.196831D+01 0.294093 0.677175 Vib (V=0) 2 0.143727D+01 0.157539 0.362747 Vib (V=0) 3 0.136728D+01 0.135859 0.312826 Vib (V=0) 4 0.118017D+01 0.071944 0.165656 Vib (V=0) 5 0.115000D+01 0.060699 0.139766 Vib (V=0) 6 0.109531D+01 0.039536 0.091036 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134814D+06 5.129735 11.811650 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008474 -0.000016971 0.000036468 2 6 -0.000012434 -0.000009990 -0.000036491 3 6 -0.000034592 0.000000787 -0.000006421 4 6 0.000005497 0.000005451 0.000029267 5 6 0.000025242 -0.000018050 -0.000044287 6 6 -0.000010965 -0.000023763 0.000044477 7 1 0.000026558 0.000009396 0.000012606 8 1 -0.000001607 -0.000003682 0.000000282 9 1 -0.000001639 0.000006096 0.000004872 10 1 0.000020358 0.000019019 -0.000003504 11 1 -0.000002162 0.000002014 -0.000003333 12 1 -0.000030899 -0.000003318 0.000027722 13 1 -0.000029599 0.000003332 -0.000009166 14 1 0.000003861 -0.000001614 -0.000004692 15 1 -0.000004638 0.000005569 -0.000000410 16 1 0.000055494 0.000025725 -0.000047389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055494 RMS 0.000021235 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077074 RMS 0.000013335 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09595 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03323 0.03446 0.03590 0.04541 0.04690 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06489 Eigenvalues --- 0.06679 0.06759 0.08097 0.10016 0.11567 Eigenvalues --- 0.11661 0.13407 0.15900 0.34588 0.34612 Eigenvalues --- 0.34663 0.34686 0.35458 0.36051 0.36509 Eigenvalues --- 0.36927 0.37154 0.37442 0.46856 0.60910 Eigenvalues --- 0.61216 0.72706 Eigenvectors required to have negative eigenvalues: R12 R6 D30 D34 R9 1 0.57801 0.57796 0.17508 -0.17502 -0.15643 D7 D13 D10 D16 R1 1 -0.15251 0.15250 -0.14059 0.14055 0.13473 Angle between quadratic step and forces= 65.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026011 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64085 -0.00002 0.00000 0.00000 0.00000 2.64085 R2 2.61135 0.00001 0.00000 -0.00001 -0.00001 2.61134 R3 2.08220 0.00000 0.00000 -0.00002 -0.00002 2.08218 R4 2.61134 0.00001 0.00000 -0.00001 -0.00001 2.61134 R5 2.08217 0.00000 0.00000 0.00001 0.00001 2.08218 R6 4.00478 0.00000 0.00000 0.00005 0.00005 4.00483 R7 2.07652 0.00003 0.00000 0.00008 0.00008 2.07659 R8 2.08013 0.00000 0.00000 0.00001 0.00001 2.08015 R9 2.61332 0.00002 0.00000 0.00001 0.00001 2.61333 R10 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R11 2.07904 0.00003 0.00000 0.00007 0.00007 2.07911 R12 4.00462 0.00000 0.00000 0.00021 0.00021 4.00483 R13 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R14 2.07790 0.00004 0.00000 0.00012 0.00012 2.07801 R15 2.07652 0.00003 0.00000 0.00007 0.00007 2.07659 R16 2.07994 0.00008 0.00000 0.00021 0.00021 2.08015 A1 2.11518 -0.00002 0.00000 -0.00011 -0.00011 2.11507 A2 2.06628 0.00001 0.00000 0.00007 0.00007 2.06635 A3 2.08812 0.00001 0.00000 0.00008 0.00008 2.08820 A4 2.11505 0.00001 0.00000 0.00001 0.00001 2.11507 A5 2.06638 0.00000 0.00000 -0.00003 -0.00003 2.06635 A6 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A7 1.73352 0.00002 0.00000 0.00027 0.00027 1.73379 A8 2.09431 0.00000 0.00000 0.00007 0.00007 2.09438 A9 2.11617 0.00000 0.00000 -0.00002 -0.00002 2.11615 A10 1.77395 -0.00001 0.00000 -0.00003 -0.00003 1.77392 A11 1.55132 -0.00001 0.00000 -0.00025 -0.00025 1.55107 A12 2.00271 0.00000 0.00000 -0.00006 -0.00006 2.00265 A13 1.91920 -0.00003 0.00000 -0.00036 -0.00036 1.91884 A14 1.58553 0.00002 0.00000 0.00025 0.00025 1.58578 A15 1.57386 0.00001 0.00000 0.00001 0.00001 1.57387 A16 2.09453 0.00000 0.00000 0.00002 0.00002 2.09455 A17 2.09417 0.00000 0.00000 0.00007 0.00007 2.09424 A18 2.01204 0.00000 0.00000 -0.00005 -0.00005 2.01199 A19 1.91857 0.00001 0.00000 0.00027 0.00027 1.91884 A20 2.09420 0.00000 0.00000 0.00004 0.00004 2.09424 A21 2.09466 0.00000 0.00000 -0.00011 -0.00011 2.09455 A22 1.57399 -0.00001 0.00000 -0.00011 -0.00011 1.57387 A23 1.58581 0.00000 0.00000 -0.00003 -0.00003 1.58578 A24 2.01198 0.00000 0.00000 0.00001 0.00001 2.01199 A25 1.73376 0.00001 0.00000 0.00003 0.00003 1.73379 A26 2.09432 0.00000 0.00000 0.00006 0.00006 2.09438 A27 2.11618 0.00000 0.00000 -0.00003 -0.00004 2.11615 A28 1.77403 0.00000 0.00000 -0.00010 -0.00010 1.77392 A29 1.55107 0.00000 0.00000 0.00001 0.00001 1.55107 A30 2.00265 0.00000 0.00000 0.00000 0.00000 2.00265 D1 -0.00045 0.00001 0.00000 0.00045 0.00045 0.00000 D2 2.96429 0.00001 0.00000 0.00038 0.00038 2.96467 D3 -2.96489 0.00001 0.00000 0.00022 0.00022 -2.96467 D4 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D5 -1.04303 0.00000 0.00000 -0.00006 -0.00006 -1.04308 D6 -2.95128 0.00000 0.00000 0.00003 0.00003 -2.95126 D7 0.60422 0.00000 0.00000 -0.00004 -0.00004 0.60419 D8 1.91922 0.00001 0.00000 0.00018 0.00018 1.91940 D9 0.01097 0.00000 0.00000 0.00026 0.00026 0.01123 D10 -2.71671 0.00001 0.00000 0.00020 0.00020 -2.71651 D11 1.04322 0.00000 0.00000 -0.00014 -0.00014 1.04308 D12 2.95122 0.00000 0.00000 0.00003 0.00003 2.95126 D13 -0.60418 0.00000 0.00000 -0.00001 -0.00001 -0.60419 D14 -1.91934 0.00000 0.00000 -0.00006 -0.00006 -1.91940 D15 -0.01134 0.00001 0.00000 0.00011 0.00011 -0.01123 D16 2.71644 0.00000 0.00000 0.00007 0.00007 2.71651 D17 -0.90452 0.00000 0.00000 -0.00023 -0.00023 -0.90475 D18 1.23374 0.00000 0.00000 -0.00018 -0.00018 1.23356 D19 -3.03730 0.00000 0.00000 -0.00023 -0.00023 -3.03753 D20 -3.05896 0.00000 0.00000 -0.00039 -0.00039 -3.05936 D21 -0.92071 0.00000 0.00000 -0.00035 -0.00035 -0.92105 D22 1.09144 -0.00001 0.00000 -0.00039 -0.00039 1.09105 D23 1.21615 0.00000 0.00000 -0.00027 -0.00027 1.21588 D24 -2.92877 0.00000 0.00000 -0.00022 -0.00022 -2.92900 D25 -0.91663 0.00000 0.00000 -0.00027 -0.00027 -0.91690 D26 -0.00034 0.00000 0.00000 0.00034 0.00034 0.00000 D27 -1.78590 0.00000 0.00000 0.00028 0.00028 -1.78562 D28 1.80034 0.00001 0.00000 0.00043 0.00043 1.80077 D29 -1.80103 0.00000 0.00000 0.00025 0.00025 -1.80077 D30 2.69660 0.00000 0.00000 0.00019 0.00019 2.69679 D31 -0.00034 0.00001 0.00000 0.00034 0.00034 0.00000 D32 1.78547 0.00000 0.00000 0.00015 0.00015 1.78562 D33 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D34 -2.69703 0.00000 0.00000 0.00024 0.00024 -2.69679 D35 0.90500 0.00000 0.00000 -0.00025 -0.00025 0.90475 D36 3.05957 0.00000 0.00000 -0.00021 -0.00021 3.05936 D37 -1.21566 0.00000 0.00000 -0.00022 -0.00022 -1.21588 D38 3.03772 0.00000 0.00000 -0.00019 -0.00019 3.03753 D39 -1.09090 0.00000 0.00000 -0.00015 -0.00015 -1.09105 D40 0.91705 0.00000 0.00000 -0.00016 -0.00016 0.91690 D41 -1.23338 0.00000 0.00000 -0.00018 -0.00018 -1.23356 D42 0.92120 0.00000 0.00000 -0.00015 -0.00015 0.92105 D43 2.92915 0.00000 0.00000 -0.00015 -0.00015 2.92900 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000794 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-4.464126D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3975 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3819 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1019 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3819 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1018 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1192 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0988 -DE/DX = 0.0 ! ! R8 R(3,15) 1.1008 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3829 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0996 -DE/DX = 0.0 ! ! R11 R(4,10) 1.1002 -DE/DX = 0.0 ! ! R12 R(5,6) 2.1192 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1002 -DE/DX = 0.0 ! ! R14 R(5,12) 1.0996 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0988 -DE/DX = 0.0 ! ! R16 R(6,16) 1.1007 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 121.1907 -DE/DX = 0.0 ! ! A2 A(2,1,14) 118.3891 -DE/DX = 0.0 ! ! A3 A(6,1,14) 119.6407 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.1835 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3947 -DE/DX = 0.0 ! ! A6 A(3,2,8) 119.6449 -DE/DX = 0.0 ! ! A7 A(2,3,4) 99.3235 -DE/DX = 0.0 ! ! A8 A(2,3,7) 119.9949 -DE/DX = 0.0 ! ! A9 A(2,3,15) 121.2474 -DE/DX = 0.0 ! ! A10 A(4,3,7) 101.64 -DE/DX = 0.0 ! ! A11 A(4,3,15) 88.8842 -DE/DX = 0.0 ! ! A12 A(7,3,15) 114.7468 -DE/DX = 0.0 ! ! A13 A(3,4,5) 109.9621 -DE/DX = 0.0 ! ! A14 A(3,4,9) 90.844 -DE/DX = 0.0 ! ! A15 A(3,4,10) 90.1757 -DE/DX = 0.0 ! ! A16 A(5,4,9) 120.0077 -DE/DX = 0.0 ! ! A17 A(5,4,10) 119.987 -DE/DX = 0.0 ! ! A18 A(9,4,10) 115.2814 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9259 -DE/DX = 0.0 ! ! A20 A(4,5,11) 119.9886 -DE/DX = 0.0 ! ! A21 A(4,5,12) 120.0154 -DE/DX = 0.0 ! ! A22 A(6,5,11) 90.1827 -DE/DX = 0.0 ! ! A23 A(6,5,12) 90.8602 -DE/DX = 0.0 ! ! A24 A(11,5,12) 115.2782 -DE/DX = 0.0 ! ! A25 A(1,6,5) 99.3371 -DE/DX = 0.0 ! ! A26 A(1,6,13) 119.9959 -DE/DX = 0.0 ! ! A27 A(1,6,16) 121.2484 -DE/DX = 0.0 ! ! A28 A(5,6,13) 101.6442 -DE/DX = 0.0 ! ! A29 A(5,6,16) 88.8696 -DE/DX = 0.0 ! ! A30 A(13,6,16) 114.7431 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.026 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.8412 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -169.8755 -DE/DX = 0.0 ! ! D4 D(14,1,2,8) -0.0083 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -59.761 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -169.0959 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 34.6195 -DE/DX = 0.0 ! ! D8 D(14,1,6,5) 109.9634 -DE/DX = 0.0 ! ! D9 D(14,1,6,13) 0.6285 -DE/DX = 0.0 ! ! D10 D(14,1,6,16) -155.656 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 59.7722 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 169.0926 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -34.6171 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -109.9703 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) -0.6498 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 155.6404 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -51.8251 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) 70.6881 -DE/DX = 0.0 ! ! D19 D(2,3,4,10) -174.0245 -DE/DX = 0.0 ! ! D20 D(7,3,4,5) -175.2658 -DE/DX = 0.0 ! ! D21 D(7,3,4,9) -52.7526 -DE/DX = 0.0 ! ! D22 D(7,3,4,10) 62.5348 -DE/DX = 0.0 ! ! D23 D(15,3,4,5) 69.6805 -DE/DX = 0.0 ! ! D24 D(15,3,4,9) -167.8063 -DE/DX = 0.0 ! ! D25 D(15,3,4,10) -52.5189 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -0.0196 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -102.3244 -DE/DX = 0.0 ! ! D28 D(3,4,5,12) 103.1519 -DE/DX = 0.0 ! ! D29 D(9,4,5,6) -103.1912 -DE/DX = 0.0 ! ! D30 D(9,4,5,11) 154.504 -DE/DX = 0.0 ! ! D31 D(9,4,5,12) -0.0197 -DE/DX = 0.0 ! ! D32 D(10,4,5,6) 102.2999 -DE/DX = 0.0 ! ! D33 D(10,4,5,11) -0.005 -DE/DX = 0.0 ! ! D34 D(10,4,5,12) -154.5286 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 51.8525 -DE/DX = 0.0 ! ! D36 D(4,5,6,13) 175.3005 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) -69.6524 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 174.0483 -DE/DX = 0.0 ! ! D39 D(11,5,6,13) -62.5037 -DE/DX = 0.0 ! ! D40 D(11,5,6,16) 52.5434 -DE/DX = 0.0 ! ! D41 D(12,5,6,1) -70.6672 -DE/DX = 0.0 ! ! D42 D(12,5,6,13) 52.7808 -DE/DX = 0.0 ! ! D43 D(12,5,6,16) 167.8278 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RAM1|ZDO|C6H10|VR813|16-Nov-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-0.7357609989,-2.6072789294,-0.6560542346|C,0.47 86780137,-2.539164972,0.0320191407|C,1.3848798366,-1.5254893949,-0.214 5715139|C,0.1772520537,0.1432872396,0.2834187787|C,-1.024837653,0.0759 804284,-0.3969432254|C,-1.0735164447,-1.6631310094,-1.6068748842|H,2.2 456137809,-1.3835549749,0.4535985928|H,0.6307421238,-3.2083504895,0.89 40583445|H,0.2213744899,-0.1223713444,1.3495708729|H,0.9685431343,0.82 39696491,-0.0643241778|H,-1.1895619769,0.703207473,-1.2857240757|H,-1. 9367569925,-0.243487242,0.1278505897|H,-2.0966782215,-1.6270599105,-2. 006005286|H,-1.4942714749,-3.3276832109,-0.309989122|H,1.5111556245,-1 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 16 15:29:49 2015.