Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5356. 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 15-Oct-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\ Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.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; ----------------------------- DA_tsberny_once_semiam1_guess ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.60293 -1.56759 1.34521 H 1.34275 -1.8729 0.59302 H 1.03341 -1.22436 2.29559 C -0.7038 -1.60995 1.1239 H -1.44363 -1.30464 1.87609 H -1.13428 -1.95318 0.17352 C 0.64107 1.27479 0.05561 H 1.21011 2.21662 0.09922 C -0.69262 1.27437 -0.03322 H -1.26232 2.21583 -0.07655 C 1.45336 0.03527 0.12108 H 2.35572 0.14078 -0.53881 H 1.82715 -0.09195 1.17404 C -1.50408 0.03431 -0.09919 H -2.40699 0.13911 0.55997 H -1.87692 -0.09315 -1.15249 Add virtual bond connecting atoms H13 and C1 Dist= 3.64D+00. Add virtual bond connecting atoms H13 and H2 Dist= 3.66D+00. Add virtual bond connecting atoms H13 and H3 Dist= 3.36D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.326 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.925 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.9349 calculate D2E/DX2 analytically ! ! R6 R(3,13) 1.7805 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0983 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0983 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1013 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.3366 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.4834 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1013 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.4834 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1229 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.1246 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.1228 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1246 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.5476 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.725 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.7274 calculate D2E/DX2 analytically ! ! A4 A(4,1,13) 129.5212 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 122.725 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 122.7274 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 114.5476 calculate D2E/DX2 analytically ! ! A8 A(8,7,9) 121.2307 calculate D2E/DX2 analytically ! ! A9 A(8,7,11) 115.4625 calculate D2E/DX2 analytically ! ! A10 A(9,7,11) 123.3015 calculate D2E/DX2 analytically ! ! A11 A(7,9,10) 121.2328 calculate D2E/DX2 analytically ! ! A12 A(7,9,14) 123.2998 calculate D2E/DX2 analytically ! ! A13 A(10,9,14) 115.4621 calculate D2E/DX2 analytically ! ! A14 A(7,11,12) 109.6088 calculate D2E/DX2 analytically ! ! A15 A(7,11,13) 108.5336 calculate D2E/DX2 analytically ! ! A16 A(12,11,13) 107.0848 calculate D2E/DX2 analytically ! ! A17 A(1,13,11) 87.6273 calculate D2E/DX2 analytically ! ! A18 A(2,13,3) 59.4802 calculate D2E/DX2 analytically ! ! A19 A(2,13,11) 74.9156 calculate D2E/DX2 analytically ! ! A20 A(3,13,11) 120.9024 calculate D2E/DX2 analytically ! ! A21 A(9,14,15) 109.6179 calculate D2E/DX2 analytically ! ! A22 A(9,14,16) 108.5275 calculate D2E/DX2 analytically ! ! A23 A(15,14,16) 107.0868 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -84.0002 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 95.9998 calculate D2E/DX2 analytically ! ! D7 D(4,1,13,11) -53.9224 calculate D2E/DX2 analytically ! ! D8 D(8,7,9,10) 0.674 calculate D2E/DX2 analytically ! ! D9 D(8,7,9,14) 179.7967 calculate D2E/DX2 analytically ! ! D10 D(11,7,9,10) 179.803 calculate D2E/DX2 analytically ! ! D11 D(11,7,9,14) -1.0742 calculate D2E/DX2 analytically ! ! D12 D(8,7,11,12) -43.5306 calculate D2E/DX2 analytically ! ! D13 D(8,7,11,13) 73.1084 calculate D2E/DX2 analytically ! ! D14 D(9,7,11,12) 137.2943 calculate D2E/DX2 analytically ! ! D15 D(9,7,11,13) -106.0667 calculate D2E/DX2 analytically ! ! D16 D(7,9,14,15) 137.3431 calculate D2E/DX2 analytically ! ! D17 D(7,9,14,16) -106.014 calculate D2E/DX2 analytically ! ! D18 D(10,9,14,15) -43.4877 calculate D2E/DX2 analytically ! ! D19 D(10,9,14,16) 73.1552 calculate D2E/DX2 analytically ! ! D20 D(7,11,13,1) 109.0613 calculate D2E/DX2 analytically ! ! D21 D(7,11,13,2) 140.0178 calculate D2E/DX2 analytically ! ! D22 D(7,11,13,3) 100.7594 calculate D2E/DX2 analytically ! ! D23 D(12,11,13,1) -132.6879 calculate D2E/DX2 analytically ! ! D24 D(12,11,13,2) -101.7314 calculate D2E/DX2 analytically ! ! D25 D(12,11,13,3) -140.9898 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 75 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 0.602925 -1.567592 1.345215 2 1 0 1.342755 -1.872900 0.593022 3 1 0 1.033405 -1.224360 2.295590 4 6 0 -0.703799 -1.609949 1.123897 5 1 0 -1.443629 -1.304640 1.876089 6 1 0 -1.134279 -1.953181 0.173522 7 6 0 0.641066 1.274793 0.055607 8 1 0 1.210113 2.216620 0.099219 9 6 0 -0.692625 1.274374 -0.033221 10 1 0 -1.262320 2.215828 -0.076553 11 6 0 1.453365 0.035268 0.121076 12 1 0 2.355722 0.140779 -0.538807 13 1 0 1.827146 -0.091955 1.174042 14 6 0 -1.504076 0.034315 -0.099195 15 1 0 -2.406994 0.139114 0.559972 16 1 0 -1.876918 -0.093153 -1.152494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098342 0.000000 3 H 1.098332 1.847982 0.000000 4 C 1.326010 2.130576 2.130592 0.000000 5 H 2.130576 3.119794 2.513588 1.098342 0.000000 6 H 2.130592 2.513588 3.119809 1.098332 1.847982 7 C 3.121489 3.269427 3.378937 3.357326 3.783330 8 H 4.030067 4.121360 4.086026 4.399506 4.753829 9 C 3.413986 3.800037 3.827036 3.107791 3.295570 10 H 4.451385 4.894123 4.767841 4.048406 4.029811 11 C 2.188817 1.968774 2.547849 2.892359 3.642526 12 H 3.088748 2.522309 3.412613 3.897473 4.728216 13 H 1.924973 1.934938 1.780515 2.951695 3.558292 14 C 3.015274 3.495866 3.709187 2.200000 2.387091 15 H 3.548107 4.255574 4.087515 2.505615 2.178225 16 H 3.816037 4.071931 4.651762 2.976379 3.290556 6 7 8 9 10 6 H 0.000000 7 C 3.685861 0.000000 8 H 4.784238 1.101251 0.000000 9 C 3.264186 1.336646 2.127388 0.000000 10 H 4.178464 2.127414 2.478673 1.101256 0.000000 11 C 3.263829 1.483421 2.194982 2.482834 3.488387 12 H 4.131850 2.139944 2.455323 3.291363 4.196395 13 H 3.638027 2.127365 2.620208 3.110238 4.053967 14 C 2.039918 2.482818 3.488358 1.483425 2.194984 15 H 2.479283 3.291630 4.196641 2.140036 2.455236 16 H 2.401986 3.109828 4.053590 2.127311 2.620452 11 12 13 14 15 11 C 0.000000 12 H 1.122865 0.000000 13 H 1.124560 1.807598 0.000000 14 C 2.965632 3.886210 3.568489 0.000000 15 H 3.886616 4.887820 4.284673 1.122830 0.000000 16 H 3.567808 4.283290 4.374113 1.124588 1.807614 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 -1.750629 0.508467 -0.158786 2 1 0 -1.770288 1.170863 0.717114 3 1 0 -1.879058 1.021172 -1.121581 4 6 0 -1.585278 -0.803608 -0.061725 5 1 0 -1.565619 -1.466003 -0.937625 6 1 0 -1.456849 -1.316312 0.901070 7 6 0 1.356105 0.811430 -0.169244 8 1 0 2.139554 1.486675 -0.547406 9 6 0 1.505539 -0.516148 -0.211990 10 1 0 2.421260 -0.974966 -0.616598 11 6 0 0.141663 1.477666 0.361604 12 1 0 0.439962 2.353134 0.998313 13 1 0 -0.449854 1.884865 -0.503805 14 6 0 0.482862 -1.467351 0.287905 15 1 0 0.374670 -2.319172 -0.435587 16 1 0 0.844642 -1.902989 1.259519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4829732 3.2946294 2.0704580 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 139.2185299689 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) = 0.272413792553 A.U. after 17 cycles NFock= 16 Conv=0.64D-08 -V/T= 1.0129 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=1.64D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.28D-03 Max=3.06D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=7.27D-04 Max=1.08D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.82D-04 Max=2.10D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=4.42D-05 Max=4.53D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.01D-05 Max=7.32D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=2.42D-06 Max=1.69D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=3.99D-07 Max=2.98D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 35 RMS=5.10D-08 Max=2.57D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.35D-09 Max=5.81D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.32533 -1.21173 -1.07871 -0.89091 -0.82570 Alpha occ. eigenvalues -- -0.65437 -0.59323 -0.58380 -0.55242 -0.50913 Alpha occ. eigenvalues -- -0.48057 -0.47299 -0.44606 -0.43580 -0.38535 Alpha occ. eigenvalues -- -0.34660 -0.26895 Alpha virt. eigenvalues -- -0.03768 0.05195 0.06662 0.14398 0.15536 Alpha virt. eigenvalues -- 0.15977 0.16544 0.17020 0.17315 0.17806 Alpha virt. eigenvalues -- 0.18173 0.18752 0.19030 0.20070 0.20410 Alpha virt. eigenvalues -- 0.21466 0.22446 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140571 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858054 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.889997 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.180823 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.886060 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865113 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.139781 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878939 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.181876 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877620 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.272767 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876942 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.939246 0.000000 0.000000 0.000000 14 C 0.000000 4.182371 0.000000 0.000000 15 H 0.000000 0.000000 0.930949 0.000000 16 H 0.000000 0.000000 0.000000 0.898890 Mulliken charges: 1 1 C -0.140571 2 H 0.141946 3 H 0.110003 4 C -0.180823 5 H 0.113940 6 H 0.134887 7 C -0.139781 8 H 0.121061 9 C -0.181876 10 H 0.122380 11 C -0.272767 12 H 0.123058 13 H 0.060754 14 C -0.182371 15 H 0.069051 16 H 0.101110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.111378 4 C 0.068004 7 C -0.018720 9 C -0.059496 11 C -0.088956 14 C -0.012210 APT charges: 1 1 C -0.140571 2 H 0.141946 3 H 0.110003 4 C -0.180823 5 H 0.113940 6 H 0.134887 7 C -0.139781 8 H 0.121061 9 C -0.181876 10 H 0.122380 11 C -0.272767 12 H 0.123058 13 H 0.060754 14 C -0.182371 15 H 0.069051 16 H 0.101110 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.111378 4 C 0.068004 7 C -0.018720 9 C -0.059496 11 C -0.088956 14 C -0.012210 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0074 Y= -0.0214 Z= -0.5345 Tot= 0.5350 N-N= 1.392185299689D+02 E-N=-2.345838089829D+02 KE=-2.118518557640D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 63.983 -3.404 97.609 9.646 5.118 25.585 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 0.078377202 0.021416296 -0.021416369 2 1 0.001378752 -0.030658782 0.000393116 3 1 -0.003402348 -0.005461029 0.007774790 4 6 -0.097941069 0.041807995 -0.048770089 5 1 0.000387527 -0.007669534 0.007018909 6 1 0.000256393 -0.024183432 0.001145403 7 6 0.002747291 -0.037384681 -0.004432888 8 1 0.001225972 0.000222547 0.001512760 9 6 -0.003563638 -0.032572306 -0.000039909 10 1 -0.001139065 0.000088739 0.000636545 11 6 0.013472861 0.060901994 0.045425238 12 1 -0.020723048 -0.027530794 -0.006957511 13 1 0.016434799 0.023714614 -0.008092475 14 6 -0.012667590 0.046139592 0.016075047 15 1 0.009071149 -0.008088403 -0.000650783 16 1 0.016084809 -0.020742818 0.010378216 ------------------------------------------------------------------- Cartesian Forces: Max 0.097941069 RMS 0.027614111 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.102341320 RMS 0.032559517 Search for a saddle point. Step number 1 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.23649 -0.02330 -0.00676 0.00521 0.00854 Eigenvalues --- 0.00985 0.01409 0.01793 0.02356 0.02835 Eigenvalues --- 0.03295 0.04410 0.05451 0.06177 0.06966 Eigenvalues --- 0.07633 0.09173 0.09516 0.09715 0.11698 Eigenvalues --- 0.11808 0.12102 0.12956 0.14295 0.19238 Eigenvalues --- 0.27693 0.29977 0.30604 0.30960 0.31888 Eigenvalues --- 0.32504 0.33954 0.34923 0.35705 0.36204 Eigenvalues --- 0.37451 0.42268 0.45309 0.51972 0.80616 Eigenvalues --- 0.95466 2.01116 Eigenvectors required to have negative eigenvalues: A17 A20 D1 D4 R3 1 0.41715 0.41576 0.33446 -0.28233 -0.23398 A19 D6 A4 R15 D7 1 0.23103 -0.22982 -0.17762 0.13516 -0.13401 RFO step: Lambda0=8.741155075D-02 Lambda=-8.91000279D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.06277366 RMS(Int)= 0.00636237 Iteration 2 RMS(Cart)= 0.02264647 RMS(Int)= 0.00123189 Iteration 3 RMS(Cart)= 0.00014189 RMS(Int)= 0.00122958 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00122958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07557 -0.00930 0.00000 0.00011 0.00132 2.07689 R2 2.07555 0.02727 0.00000 0.00311 0.00378 2.07933 R3 2.50580 0.10234 0.00000 0.01175 0.01175 2.51755 R4 3.63767 -0.02405 0.00000 0.02541 0.02555 3.66322 R5 3.65650 0.03027 0.00000 0.00216 0.00080 3.65730 R6 3.36469 0.00312 0.00000 0.02277 0.02293 3.38762 R7 2.07557 0.00241 0.00000 0.00021 0.00021 2.07577 R8 2.07555 0.00647 0.00000 0.00243 0.00243 2.07797 R9 2.08106 0.00088 0.00000 0.00795 0.00795 2.08902 R10 2.52589 -0.00952 0.00000 0.00430 0.00430 2.53020 R11 2.80326 -0.05121 0.00000 -0.03061 -0.03061 2.77265 R12 2.08107 0.00064 0.00000 0.00471 0.00471 2.08579 R13 2.80327 -0.02245 0.00000 -0.04543 -0.04543 2.75784 R14 2.12191 -0.01515 0.00000 -0.02877 -0.02877 2.09314 R15 2.12511 -0.06165 0.00000 -0.01394 -0.01394 2.11117 R16 2.12184 -0.00843 0.00000 -0.01298 -0.01298 2.10886 R17 2.12516 -0.01270 0.00000 -0.01670 -0.01670 2.10846 A1 1.99923 -0.02154 0.00000 0.00977 0.00973 2.00896 A2 2.14196 0.01045 0.00000 -0.02125 -0.02321 2.11874 A3 2.14200 0.01109 0.00000 0.01148 0.01015 2.15215 A4 2.26057 -0.03789 0.00000 -0.05266 -0.05253 2.20804 A5 2.14196 -0.00169 0.00000 0.00380 0.00378 2.14573 A6 2.14200 -0.00306 0.00000 -0.00508 -0.00511 2.13689 A7 1.99923 0.00475 0.00000 0.00128 0.00126 2.00049 A8 2.11587 0.02699 0.00000 -0.04598 -0.04668 2.06919 A9 2.01520 0.02571 0.00000 0.00077 -0.00003 2.01517 A10 2.15202 -0.05280 0.00000 0.04428 0.04353 2.19555 A11 2.11591 0.01407 0.00000 -0.01485 -0.01499 2.10092 A12 2.15199 -0.02656 0.00000 0.02709 0.02695 2.17894 A13 2.01519 0.01269 0.00000 -0.01185 -0.01199 2.00320 A14 1.91303 0.01369 0.00000 0.06794 0.07027 1.98331 A15 1.89427 0.00520 0.00000 -0.10245 -0.10106 1.79321 A16 1.86898 0.04028 0.00000 0.10476 0.10616 1.97515 A17 1.52939 -0.09846 0.00000 0.13125 0.13062 1.66000 A18 1.03812 -0.00899 0.00000 0.00087 0.00157 1.03969 A19 1.30752 -0.04144 0.00000 0.05738 0.06083 1.36835 A20 2.11014 -0.09051 0.00000 0.13941 0.13701 2.24715 A21 1.91319 0.01193 0.00000 0.04332 0.04080 1.95399 A22 1.89416 0.02862 0.00000 0.06916 0.06666 1.96082 A23 1.86902 0.00310 0.00000 0.03872 0.03433 1.90334 D1 3.14159 -0.01990 0.00000 0.05696 0.05637 -3.08522 D2 0.00000 -0.00089 0.00000 0.07071 0.07012 0.07012 D3 0.00000 0.00149 0.00000 -0.03495 -0.03552 -0.03552 D4 3.14159 0.02050 0.00000 -0.02119 -0.02177 3.11982 D5 -1.46608 0.00159 0.00000 -0.01508 -0.01391 -1.47999 D6 1.67551 0.02060 0.00000 -0.00132 -0.00016 1.67536 D7 -0.94112 0.05202 0.00000 -0.06630 -0.06548 -1.00660 D8 0.01176 0.01793 0.00000 0.05404 0.05356 0.06533 D9 3.13804 0.03450 0.00000 0.08694 0.08641 -3.05873 D10 3.13815 0.00973 0.00000 -0.02285 -0.02232 3.11584 D11 -0.01875 0.02630 0.00000 0.01005 0.01053 -0.00822 D12 -0.75975 -0.00320 0.00000 -0.03615 -0.03646 -0.79621 D13 1.27598 0.05556 0.00000 0.06884 0.06816 1.34415 D14 2.39624 0.00451 0.00000 0.03707 0.03775 2.43399 D15 -1.85121 0.06326 0.00000 0.14206 0.14237 -1.70885 D16 2.39709 -0.01382 0.00000 0.00957 0.00787 2.40496 D17 -1.85029 0.01273 0.00000 0.11914 0.12078 -1.72951 D18 -0.75900 0.00192 0.00000 0.04068 0.03903 -0.71997 D19 1.27680 0.02846 0.00000 0.15024 0.15194 1.42874 D20 1.90348 -0.03066 0.00000 -0.09163 -0.09135 1.81213 D21 2.44377 -0.00477 0.00000 -0.13254 -0.13312 2.31065 D22 1.75858 -0.04198 0.00000 -0.04569 -0.04365 1.71494 D23 -2.31584 0.01023 0.00000 -0.00849 -0.00938 -2.32522 D24 -1.77555 0.03611 0.00000 -0.04941 -0.05115 -1.82670 D25 -2.46074 -0.00109 0.00000 0.03744 0.03832 -2.42241 Item Value Threshold Converged? Maximum Force 0.102341 0.000450 NO RMS Force 0.032560 0.000300 NO Maximum Displacement 0.194438 0.001800 NO RMS Displacement 0.072081 0.001200 NO Predicted change in Energy=-3.961201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561853 -1.567337 1.360053 2 1 0 1.287278 -1.867853 0.591067 3 1 0 1.002121 -1.186065 2.293610 4 6 0 -0.748444 -1.576655 1.119499 5 1 0 -1.492471 -1.232951 1.850859 6 1 0 -1.171704 -1.942798 0.172954 7 6 0 0.668329 1.248703 0.033883 8 1 0 1.181480 2.218805 0.166627 9 6 0 -0.669616 1.233796 -0.015029 10 1 0 -1.239709 2.178477 0.013904 11 6 0 1.540266 0.068675 0.034201 12 1 0 2.447604 0.186808 -0.590022 13 1 0 1.768094 -0.069096 1.119192 14 6 0 -1.487982 0.027577 -0.086553 15 1 0 -2.381264 0.089319 0.579483 16 1 0 -1.823975 -0.196045 -1.126746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099041 0.000000 3 H 1.100333 1.856017 0.000000 4 C 1.332228 2.123252 2.143729 0.000000 5 H 2.138446 3.117239 2.534012 1.098452 0.000000 6 H 2.134337 2.495402 3.129751 1.099617 1.849902 7 C 3.114507 3.225907 3.338545 3.341925 3.758866 8 H 4.017845 4.110002 4.018627 4.363266 4.679879 9 C 3.354655 3.717125 3.739017 3.031832 3.200542 10 H 4.369081 4.805369 4.641445 3.945213 3.882800 11 C 2.322007 2.030824 2.639869 3.020460 3.767223 12 H 3.230460 2.638742 3.505643 4.030755 4.847453 13 H 1.938494 1.935362 1.792649 2.933547 3.538528 14 C 2.972919 3.428396 3.652221 2.138935 2.311389 15 H 3.466372 4.157987 4.001516 2.394408 2.038320 16 H 3.709015 3.927560 4.545965 2.847537 3.170363 6 7 8 9 10 6 H 0.000000 7 C 3.686563 0.000000 8 H 4.780842 1.105460 0.000000 9 C 3.221518 1.338922 2.104708 0.000000 10 H 4.124904 2.122613 2.426336 1.103750 0.000000 11 C 3.379358 1.467222 2.183877 2.498701 3.489976 12 H 4.268108 2.163954 2.510896 3.338242 4.234117 13 H 3.612276 2.030757 2.546760 2.987711 3.914093 14 C 2.012400 2.480994 3.462890 1.459384 2.167510 15 H 2.399541 3.307850 4.171128 2.143131 2.446960 16 H 2.272845 3.105791 4.066580 2.147768 2.698296 11 12 13 14 15 11 C 0.000000 12 H 1.107642 0.000000 13 H 1.117181 1.857050 0.000000 14 C 3.030933 3.970852 3.473499 0.000000 15 H 3.959313 4.969428 4.187309 1.115961 0.000000 16 H 3.568752 4.322156 4.238315 1.115751 1.817477 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 -1.640037 0.777026 -0.183270 2 1 0 -1.516423 1.434444 0.688746 3 1 0 -1.638664 1.288530 -1.157484 4 6 0 -1.683816 -0.548070 -0.052750 5 1 0 -1.754678 -1.230736 -0.910388 6 1 0 -1.664357 -1.045056 0.927955 7 6 0 1.466865 0.559797 -0.172335 8 1 0 2.341023 1.020432 -0.668021 9 6 0 1.335410 -0.771992 -0.214416 10 1 0 2.117805 -1.395582 -0.680526 11 6 0 0.490904 1.501194 0.388031 12 1 0 0.951263 2.327472 0.964404 13 1 0 -0.061605 1.851530 -0.517558 14 6 0 0.190911 -1.513713 0.304982 15 1 0 -0.122908 -2.333213 -0.384443 16 1 0 0.387121 -1.943272 1.315863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3682652 3.3533844 2.0816244 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 139.3892982463 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995760 0.008163 -0.001944 0.091600 Ang= 10.56 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) = 0.270180621119 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0127 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 0.062841717 0.016001548 -0.018600439 2 1 0.001728428 -0.025377018 0.001066274 3 1 -0.004277811 -0.006455179 0.005746121 4 6 -0.075034117 0.038661626 -0.041422370 5 1 0.001079920 -0.010195990 0.009956945 6 1 0.000709595 -0.025778594 0.002614707 7 6 0.001960214 -0.022407033 -0.010397667 8 1 0.002176386 -0.000026116 0.000193087 9 6 -0.000549251 -0.020956086 -0.001299518 10 1 -0.000341247 0.000278656 0.001462513 11 6 -0.005322162 0.051767417 0.046929954 12 1 -0.015181558 -0.024468233 -0.007436207 13 1 0.025221294 0.014794141 -0.005814654 14 6 -0.013030802 0.032004567 0.011016019 15 1 0.003790996 -0.001965192 -0.001684040 16 1 0.014228397 -0.015878515 0.007669276 ------------------------------------------------------------------- Cartesian Forces: Max 0.075034117 RMS 0.022640797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077229507 RMS 0.021337226 Search for a saddle point. Step number 2 out of a maximum of 75 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 --- -0.23666 -0.01342 -0.00680 0.00534 0.00876 Eigenvalues --- 0.00992 0.01402 0.01785 0.02370 0.02946 Eigenvalues --- 0.03431 0.04392 0.05418 0.06260 0.06927 Eigenvalues --- 0.07610 0.09157 0.09480 0.09668 0.11686 Eigenvalues --- 0.11799 0.12110 0.12953 0.14239 0.18818 Eigenvalues --- 0.27828 0.29964 0.30814 0.31031 0.31870 Eigenvalues --- 0.32497 0.33941 0.34934 0.35772 0.36339 Eigenvalues --- 0.37477 0.42413 0.45290 0.51952 0.80590 Eigenvalues --- 0.95457 2.04148 Eigenvectors required to have negative eigenvalues: A17 A20 D1 D4 A19 1 0.41605 0.40565 0.33089 -0.28231 0.24999 R3 D6 A4 R15 D18 1 -0.23315 -0.22092 -0.17066 0.13475 -0.13324 RFO step: Lambda0=5.274712463D-02 Lambda=-5.54991453D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.11379110 RMS(Int)= 0.01647551 Iteration 2 RMS(Cart)= 0.01830789 RMS(Int)= 0.00320512 Iteration 3 RMS(Cart)= 0.00046818 RMS(Int)= 0.00316627 Iteration 4 RMS(Cart)= 0.00000386 RMS(Int)= 0.00316627 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.00316627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07689 -0.00955 0.00000 -0.00355 -0.00393 2.07295 R2 2.07933 0.01709 0.00000 -0.00068 -0.00095 2.07838 R3 2.51755 0.07723 0.00000 -0.00519 -0.00519 2.51236 R4 3.66322 -0.00565 0.00000 0.10923 0.10923 3.77245 R5 3.65730 0.01991 0.00000 0.07798 0.07791 3.73521 R6 3.38762 -0.00071 0.00000 0.09264 0.09311 3.48073 R7 2.07577 0.00271 0.00000 -0.00294 -0.00294 2.07284 R8 2.07797 0.00606 0.00000 -0.00116 -0.00116 2.07682 R9 2.08902 0.00101 0.00000 0.00946 0.00946 2.09847 R10 2.53020 -0.00465 0.00000 0.01122 0.01122 2.54142 R11 2.77265 -0.02818 0.00000 -0.05423 -0.05423 2.71842 R12 2.08579 0.00045 0.00000 0.00735 0.00735 2.09313 R13 2.75784 -0.01533 0.00000 -0.06994 -0.06994 2.68789 R14 2.09314 -0.01086 0.00000 -0.02076 -0.02076 2.07238 R15 2.11117 -0.04282 0.00000 -0.01742 -0.01742 2.09374 R16 2.10886 -0.00415 0.00000 -0.02619 -0.02619 2.08267 R17 2.10846 -0.00825 0.00000 -0.02452 -0.02452 2.08394 A1 2.00896 -0.00923 0.00000 -0.00837 -0.00890 2.00007 A2 2.11874 0.00490 0.00000 -0.00736 -0.00813 2.11061 A3 2.15215 0.00594 0.00000 0.01180 0.01195 2.16411 A4 2.20804 -0.00480 0.00000 -0.04101 -0.04089 2.16716 A5 2.14573 -0.00363 0.00000 0.01541 0.01390 2.15963 A6 2.13689 -0.00353 0.00000 0.00419 0.00268 2.13957 A7 2.00049 0.00691 0.00000 -0.01843 -0.01995 1.98054 A8 2.06919 0.00837 0.00000 -0.05399 -0.05518 2.01401 A9 2.01517 0.00768 0.00000 0.00710 0.00563 2.02080 A10 2.19555 -0.01633 0.00000 0.03947 0.03816 2.23371 A11 2.10092 0.00388 0.00000 -0.02648 -0.02657 2.07435 A12 2.17894 -0.00729 0.00000 0.02341 0.02331 2.20225 A13 2.00320 0.00327 0.00000 0.00268 0.00257 2.00577 A14 1.98331 0.00241 0.00000 0.05146 0.04622 2.02952 A15 1.79321 0.01098 0.00000 0.07141 0.06707 1.86028 A16 1.97515 0.02640 0.00000 0.04027 0.03487 2.01001 A17 1.66000 -0.06117 0.00000 0.05210 0.05212 1.71212 A18 1.03969 -0.00480 0.00000 -0.03172 -0.03125 1.00844 A19 1.36835 -0.02739 0.00000 0.07042 0.07020 1.43855 A20 2.24715 -0.05779 0.00000 0.03101 0.03124 2.27839 A21 1.95399 0.00352 0.00000 0.08611 0.07492 2.02892 A22 1.96082 0.01897 0.00000 0.08689 0.07574 2.03656 A23 1.90334 0.00166 0.00000 0.08486 0.07003 1.97337 D1 -3.08522 -0.02150 0.00000 0.11625 0.11606 -2.96916 D2 0.07012 0.00058 0.00000 0.00736 0.00724 0.07736 D3 -0.03552 0.00029 0.00000 0.06168 0.06139 0.02587 D4 3.11982 0.02237 0.00000 -0.04722 -0.04743 3.07239 D5 -1.47999 -0.00165 0.00000 0.07568 0.07604 -1.40395 D6 1.67536 0.02043 0.00000 -0.03322 -0.03278 1.64257 D7 -1.00660 0.03618 0.00000 0.05061 0.05026 -0.95634 D8 0.06533 0.01310 0.00000 0.02376 0.02306 0.08839 D9 -3.05873 0.02321 0.00000 0.05225 0.05134 -3.00740 D10 3.11584 0.00978 0.00000 -0.07929 -0.07837 3.03747 D11 -0.00822 0.01989 0.00000 -0.05079 -0.05009 -0.05831 D12 -0.79621 -0.00210 0.00000 -0.27896 -0.28096 -1.07717 D13 1.34415 0.03876 0.00000 -0.15407 -0.15348 1.19066 D14 2.43399 0.00105 0.00000 -0.17583 -0.17642 2.25757 D15 -1.70885 0.04191 0.00000 -0.05094 -0.04894 -1.75778 D16 2.40496 -0.00567 0.00000 0.02807 0.02359 2.42855 D17 -1.72951 0.01339 0.00000 0.26971 0.27397 -1.45555 D18 -0.71997 0.00392 0.00000 0.05543 0.05118 -0.66879 D19 1.42874 0.02298 0.00000 0.29707 0.30155 1.73029 D20 1.81213 -0.00967 0.00000 -0.02395 -0.02518 1.78696 D21 2.31065 0.00669 0.00000 -0.03401 -0.03420 2.27645 D22 1.71494 -0.02574 0.00000 -0.04420 -0.04510 1.66983 D23 -2.32522 0.01490 0.00000 0.10760 0.10792 -2.21729 D24 -1.82670 0.03127 0.00000 0.09754 0.09890 -1.72780 D25 -2.42241 -0.00116 0.00000 0.08735 0.08800 -2.33442 Item Value Threshold Converged? Maximum Force 0.077230 0.000450 NO RMS Force 0.021337 0.000300 NO Maximum Displacement 0.380877 0.001800 NO RMS Displacement 0.119258 0.001200 NO Predicted change in Energy=-9.294972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599998 -1.635152 1.412906 2 1 0 1.276200 -1.928742 0.600577 3 1 0 1.103915 -1.248495 2.310790 4 6 0 -0.716683 -1.610096 1.230562 5 1 0 -1.423300 -1.179147 1.950398 6 1 0 -1.191533 -1.944797 0.297662 7 6 0 0.641237 1.250575 0.039656 8 1 0 1.111631 2.217130 0.318277 9 6 0 -0.701490 1.262960 -0.035029 10 1 0 -1.235205 2.224721 0.095462 11 6 0 1.518583 0.110761 0.018682 12 1 0 2.350164 0.151117 -0.695110 13 1 0 1.809096 -0.084129 1.069966 14 6 0 -1.542669 0.130871 -0.219238 15 1 0 -2.468710 0.109380 0.377932 16 1 0 -1.689374 -0.213598 -1.256510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096960 0.000000 3 H 1.099833 1.848579 0.000000 4 C 1.329483 2.114238 2.147609 0.000000 5 H 2.142562 3.109856 2.553724 1.096898 0.000000 6 H 2.132893 2.486308 3.131550 1.099005 1.836156 7 C 3.196081 3.290268 3.408441 3.383141 3.717095 8 H 4.037333 4.158730 3.997590 4.338509 4.541409 9 C 3.491338 3.808177 3.881979 3.139491 3.229058 10 H 4.472387 4.879913 4.737340 4.032758 3.881042 11 C 2.415755 2.134695 2.696903 3.070247 3.748342 12 H 3.270714 2.675447 3.542242 4.026864 4.796597 13 H 1.996296 1.976588 1.841921 2.955322 3.524572 14 C 3.220830 3.586101 3.912556 2.411460 2.537266 15 H 3.678523 4.269411 4.282922 2.598688 2.286009 16 H 3.793128 3.896810 4.647484 3.013613 3.359664 6 7 8 9 10 6 H 0.000000 7 C 3.692698 0.000000 8 H 4.756746 1.110464 0.000000 9 C 3.261983 1.344859 2.079104 0.000000 10 H 4.174647 2.114973 2.357402 1.107639 0.000000 11 C 3.412899 1.438524 2.166139 2.501834 3.472474 12 H 4.233447 2.160815 2.613298 3.314286 4.216599 13 H 3.614183 2.051065 2.519383 3.055930 3.943123 14 C 2.167690 2.467834 3.418583 1.422371 2.139575 15 H 2.420180 3.329944 4.155119 2.150430 2.464953 16 H 2.379148 3.042302 4.029147 2.155958 2.824801 11 12 13 14 15 11 C 0.000000 12 H 1.096655 0.000000 13 H 1.107961 1.861071 0.000000 14 C 3.070549 3.921863 3.597583 0.000000 15 H 4.003445 4.937075 4.337740 1.102101 0.000000 16 H 3.467321 4.094638 4.203398 1.102776 1.839315 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 -1.861048 0.474003 -0.147779 2 1 0 -1.820475 1.083945 0.763070 3 1 0 -1.968943 1.048842 -1.079203 4 6 0 -1.632384 -0.834949 -0.104379 5 1 0 -1.506492 -1.461283 -0.996032 6 1 0 -1.465344 -1.375738 0.837670 7 6 0 1.315619 0.822243 -0.197289 8 1 0 2.004395 1.414884 -0.835640 9 6 0 1.487084 -0.510732 -0.246519 10 1 0 2.333090 -0.919489 -0.833082 11 6 0 0.229752 1.553734 0.398670 12 1 0 0.507951 2.361418 1.086351 13 1 0 -0.443482 1.851073 -0.429535 14 6 0 0.643869 -1.488379 0.350419 15 1 0 0.443789 -2.391125 -0.249285 16 1 0 0.818152 -1.708046 1.416949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2785824 3.1131800 1.9907318 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 138.1506488255 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995054 -0.005000 -0.008031 -0.098885 Ang= -11.40 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) = 0.256229148631 A.U. after 18 cycles NFock= 17 Conv=0.36D-08 -V/T= 1.0121 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 0.016042714 0.006659931 -0.009691661 2 1 0.002148383 -0.019579197 0.000332043 3 1 -0.004212175 -0.006466419 0.005443419 4 6 -0.028785297 0.018229215 -0.015520826 5 1 0.000525207 -0.005110549 0.005969286 6 1 0.000827240 -0.012698323 0.001333296 7 6 0.019445181 -0.016875624 -0.007284479 8 1 0.002219649 -0.002715680 0.011007052 9 6 -0.028150538 -0.020954319 -0.015010335 10 1 0.000497396 -0.000433114 0.009803083 11 6 0.002190821 0.054067683 0.024743273 12 1 -0.014966191 -0.027049999 -0.011911534 13 1 0.024261038 0.015288116 -0.003289814 14 6 -0.007218764 0.037769083 -0.004525451 15 1 0.000976748 -0.001698710 0.000798589 16 1 0.014198587 -0.018432093 0.007804061 ------------------------------------------------------------------- Cartesian Forces: Max 0.054067683 RMS 0.016124596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028303768 RMS 0.010544623 Search for a saddle point. Step number 3 out of a maximum of 75 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 --- -0.26595 -0.03242 -0.00718 0.00548 0.00894 Eigenvalues --- 0.01029 0.01401 0.02060 0.02376 0.02818 Eigenvalues --- 0.03441 0.04322 0.05330 0.06230 0.06851 Eigenvalues --- 0.07609 0.09141 0.09561 0.09883 0.11674 Eigenvalues --- 0.11772 0.12083 0.12890 0.13862 0.18566 Eigenvalues --- 0.27757 0.29957 0.30833 0.31065 0.31880 Eigenvalues --- 0.32470 0.33899 0.34940 0.35757 0.36367 Eigenvalues --- 0.37476 0.42418 0.45215 0.51655 0.80380 Eigenvalues --- 0.95393 2.03818 Eigenvectors required to have negative eigenvalues: A17 A20 D1 D4 A19 1 0.40161 0.39182 0.31116 -0.26771 0.25270 R3 D6 D13 A4 R15 1 -0.23671 -0.20564 -0.16535 -0.16070 0.14615 RFO step: Lambda0=4.339420609D-03 Lambda=-6.78689488D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.777 Iteration 1 RMS(Cart)= 0.11382508 RMS(Int)= 0.04077192 Iteration 2 RMS(Cart)= 0.04354242 RMS(Int)= 0.00424188 Iteration 3 RMS(Cart)= 0.00335256 RMS(Int)= 0.00299701 Iteration 4 RMS(Cart)= 0.00002508 RMS(Int)= 0.00299693 Iteration 5 RMS(Cart)= 0.00000028 RMS(Int)= 0.00299693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07295 -0.00159 0.00000 -0.00401 -0.00230 2.07066 R2 2.07838 0.00588 0.00000 0.00201 0.00271 2.08110 R3 2.51236 0.02830 0.00000 0.01294 0.01294 2.52530 R4 3.77245 0.00459 0.00000 0.06268 0.06262 3.83507 R5 3.73521 0.01423 0.00000 0.11370 0.11247 3.84768 R6 3.48073 0.00365 0.00000 0.04156 0.04155 3.52228 R7 2.07284 0.00157 0.00000 0.00027 0.00027 2.07311 R8 2.07682 0.00238 0.00000 0.00010 0.00010 2.07692 R9 2.09847 0.00134 0.00000 0.00680 0.00680 2.10528 R10 2.54142 0.01969 0.00000 0.06006 0.06006 2.60148 R11 2.71842 -0.01966 0.00000 -0.05659 -0.05659 2.66183 R12 2.09313 0.00054 0.00000 0.00075 0.00075 2.09388 R13 2.68789 -0.01927 0.00000 -0.09849 -0.09849 2.58941 R14 2.07238 -0.00459 0.00000 -0.02234 -0.02234 2.05004 R15 2.09374 -0.01115 0.00000 0.02167 0.02167 2.11541 R16 2.08267 -0.00035 0.00000 0.00232 0.00232 2.08499 R17 2.08394 -0.00347 0.00000 -0.01866 -0.01866 2.06528 A1 2.00007 -0.00456 0.00000 -0.02064 -0.02090 1.97917 A2 2.11061 0.00473 0.00000 0.03438 0.03362 2.14423 A3 2.16411 0.00133 0.00000 -0.00418 -0.00592 2.15818 A4 2.16716 0.00189 0.00000 0.02253 0.02236 2.18952 A5 2.15963 -0.00151 0.00000 0.00356 0.00174 2.16137 A6 2.13957 -0.00197 0.00000 -0.02127 -0.02309 2.11647 A7 1.98054 0.00426 0.00000 0.02638 0.02455 2.00509 A8 2.01401 0.00766 0.00000 -0.00754 -0.00848 2.00553 A9 2.02080 0.00096 0.00000 -0.01898 -0.01987 2.00094 A10 2.23371 -0.00899 0.00000 0.01362 0.01273 2.24644 A11 2.07435 0.00209 0.00000 -0.01668 -0.01764 2.05671 A12 2.20225 -0.00638 0.00000 -0.02472 -0.02575 2.17649 A13 2.00577 0.00409 0.00000 0.03825 0.03713 2.04291 A14 2.02952 0.00687 0.00000 0.12239 0.12099 2.15052 A15 1.86028 0.00445 0.00000 -0.02419 -0.02674 1.83354 A16 2.01001 0.00813 0.00000 0.02048 0.01653 2.02654 A17 1.71212 -0.02219 0.00000 -0.02819 -0.02769 1.68443 A18 1.00844 -0.00340 0.00000 -0.03294 -0.03163 0.97681 A19 1.43855 -0.00683 0.00000 0.04665 0.04888 1.48743 A20 2.27839 -0.02285 0.00000 -0.04702 -0.04927 2.22912 A21 2.02892 0.00200 0.00000 0.02308 0.01129 2.04021 A22 2.03656 0.01599 0.00000 0.12433 0.11272 2.14928 A23 1.97337 0.00010 0.00000 0.03431 0.02123 1.99460 D1 -2.96916 -0.01213 0.00000 -0.08492 -0.08559 -3.05475 D2 0.07736 -0.00108 0.00000 0.03566 0.03496 0.11232 D3 0.02587 0.00060 0.00000 -0.00352 -0.00391 0.02196 D4 3.07239 0.01165 0.00000 0.11705 0.11664 -3.09416 D5 -1.40395 -0.00057 0.00000 -0.00682 -0.00572 -1.40966 D6 1.64257 0.01048 0.00000 0.11375 0.11483 1.75741 D7 -0.95634 0.01654 0.00000 0.07878 0.08082 -0.87552 D8 0.08839 0.00416 0.00000 0.00663 0.00732 0.09571 D9 -3.00740 0.00966 0.00000 0.09373 0.09316 -2.91424 D10 3.03747 0.00211 0.00000 -0.07955 -0.07898 2.95849 D11 -0.05831 0.00761 0.00000 0.00755 0.00686 -0.05146 D12 -1.07717 -0.01415 0.00000 -0.33650 -0.33804 -1.41521 D13 1.19066 0.00651 0.00000 -0.23184 -0.22999 0.96068 D14 2.25757 -0.01271 0.00000 -0.25112 -0.25298 2.00459 D15 -1.75778 0.00794 0.00000 -0.14646 -0.14493 -1.90271 D16 2.42855 -0.00439 0.00000 0.12788 0.12477 2.55333 D17 -1.45555 0.01877 0.00000 0.37448 0.37643 -1.07912 D18 -0.66879 0.00096 0.00000 0.21318 0.21123 -0.45756 D19 1.73029 0.02411 0.00000 0.45978 0.46288 2.19317 D20 1.78696 -0.00715 0.00000 -0.07698 -0.07522 1.71174 D21 2.27645 -0.00083 0.00000 -0.05224 -0.05484 2.22161 D22 1.66983 -0.01608 0.00000 -0.13523 -0.13290 1.53693 D23 -2.21729 0.01254 0.00000 0.08470 0.08547 -2.13182 D24 -1.72780 0.01886 0.00000 0.10944 0.10585 -1.62195 D25 -2.33442 0.00362 0.00000 0.02645 0.02779 -2.30663 Item Value Threshold Converged? Maximum Force 0.028304 0.000450 NO RMS Force 0.010545 0.000300 NO Maximum Displacement 0.473514 0.001800 NO RMS Displacement 0.146806 0.001200 NO Predicted change in Energy=-5.489364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.598159 -1.573555 1.405760 2 1 0 1.269690 -1.978522 0.640446 3 1 0 1.128130 -1.158915 2.277538 4 6 0 -0.728803 -1.527071 1.254805 5 1 0 -1.409299 -1.055065 1.974277 6 1 0 -1.221099 -1.992577 0.389426 7 6 0 0.628815 1.234602 0.085770 8 1 0 1.084919 2.128885 0.568850 9 6 0 -0.744593 1.261591 -0.004594 10 1 0 -1.266118 2.185681 0.314489 11 6 0 1.499810 0.137183 -0.059616 12 1 0 2.222053 0.054326 -0.864825 13 1 0 1.885759 -0.066267 0.971292 14 6 0 -1.526989 0.181967 -0.320610 15 1 0 -2.519008 0.126977 0.159186 16 1 0 -1.459565 -0.345882 -1.275210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095745 0.000000 3 H 1.101269 1.836264 0.000000 4 C 1.336329 2.138976 2.151678 0.000000 5 H 2.149868 3.131910 2.557596 1.097044 0.000000 6 H 2.125609 2.503446 3.127113 1.099060 1.850973 7 C 3.103073 3.323033 3.283609 3.291900 3.600409 8 H 3.826933 4.112185 3.705552 4.138373 4.281809 9 C 3.439497 3.869334 3.817600 3.059897 3.118439 10 H 4.335696 4.886426 4.557665 3.867483 3.643876 11 C 2.426299 2.240368 2.698204 3.076387 3.744474 12 H 3.231499 2.702833 3.541620 3.962473 4.741093 13 H 2.029432 2.036104 1.863910 3.008365 3.583449 14 C 3.252455 3.662342 3.949429 2.457609 2.609714 15 H 3.763308 4.361075 4.409371 2.672282 2.433770 16 H 3.595693 3.712693 4.469811 2.886208 3.326354 6 7 8 9 10 6 H 0.000000 7 C 3.732168 0.000000 8 H 4.726136 1.114064 0.000000 9 C 3.312389 1.376643 2.104317 0.000000 10 H 4.179172 2.132519 2.365439 1.108036 0.000000 11 C 3.484374 1.408580 2.129315 2.510909 3.462175 12 H 4.197410 2.198883 2.766278 3.316395 4.254503 13 H 3.701595 2.014029 2.371075 3.103919 3.928993 14 C 2.307891 2.433244 3.376935 1.370255 2.118083 15 H 2.496015 3.337815 4.142915 2.112515 2.414976 16 H 2.353611 2.951530 3.999928 2.170166 2.995559 11 12 13 14 15 11 C 0.000000 12 H 1.084833 0.000000 13 H 1.119428 1.870551 0.000000 14 C 3.038360 3.790484 3.657523 0.000000 15 H 4.024782 4.850931 4.483171 1.103327 0.000000 16 H 3.235571 3.725975 4.039325 1.092899 1.844859 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 -1.858314 0.353284 -0.158441 2 1 0 -1.974008 0.945122 0.756437 3 1 0 -1.979748 0.944140 -1.079818 4 6 0 -1.531200 -0.942341 -0.147234 5 1 0 -1.334493 -1.530567 -1.052111 6 1 0 -1.463363 -1.505400 0.794199 7 6 0 1.195007 0.900300 -0.242505 8 1 0 1.682454 1.507812 -1.039037 9 6 0 1.485072 -0.444913 -0.280055 10 1 0 2.233685 -0.792417 -1.019354 11 6 0 0.158274 1.559008 0.446977 12 1 0 0.334252 2.259308 1.256590 13 1 0 -0.552813 1.895281 -0.349511 14 6 0 0.812861 -1.407927 0.425874 15 1 0 0.708824 -2.396473 -0.052962 16 1 0 0.775005 -1.431269 1.517868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2271868 3.1752998 2.0557939 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 138.5238182742 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999364 0.002946 -0.001523 -0.035495 Ang= 4.09 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) = 0.207911735233 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 1.0098 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 -0.005065935 -0.000599148 0.000025915 2 1 -0.001062644 -0.013794842 -0.000328483 3 1 -0.004962159 -0.003516105 0.003953715 4 6 -0.002232247 -0.000334200 -0.004511443 5 1 0.001272907 -0.002092419 0.002388085 6 1 -0.000589029 -0.003999155 0.001284228 7 6 0.031698736 -0.016688639 -0.010601889 8 1 -0.002879072 -0.006818016 0.015239526 9 6 -0.023629437 -0.006019897 -0.018531706 10 1 0.002090864 -0.002588616 0.010548105 11 6 0.002984785 0.060423147 0.028497818 12 1 -0.017970757 -0.027779146 -0.013996236 13 1 0.027169928 0.014037516 -0.011010608 14 6 -0.019070156 0.026225203 -0.007780261 15 1 -0.001586936 -0.000530363 -0.003550991 16 1 0.013831152 -0.015925320 0.008374226 ------------------------------------------------------------------- Cartesian Forces: Max 0.060423147 RMS 0.015498538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029038789 RMS 0.008576557 Search for a saddle point. Step number 4 out of a maximum of 75 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 --- -0.26681 -0.01751 0.00028 0.00576 0.00931 Eigenvalues --- 0.01035 0.01373 0.02042 0.02371 0.02720 Eigenvalues --- 0.03452 0.04285 0.05305 0.06238 0.06870 Eigenvalues --- 0.07627 0.09180 0.09576 0.09907 0.11624 Eigenvalues --- 0.11728 0.12048 0.12916 0.13374 0.18034 Eigenvalues --- 0.27776 0.29964 0.30839 0.31090 0.31870 Eigenvalues --- 0.32470 0.33831 0.34953 0.35720 0.36420 Eigenvalues --- 0.37470 0.42447 0.45454 0.51623 0.80404 Eigenvalues --- 0.95494 2.03996 Eigenvectors required to have negative eigenvalues: A17 A20 D1 D4 A19 1 0.39528 0.39470 0.30546 -0.25301 0.23972 R3 D6 D13 D19 D17 1 -0.23392 -0.20109 -0.18468 0.16148 0.15625 RFO step: Lambda0=9.305832167D-04 Lambda=-5.97523449D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.511 Iteration 1 RMS(Cart)= 0.07694190 RMS(Int)= 0.00872119 Iteration 2 RMS(Cart)= 0.01338357 RMS(Int)= 0.00238669 Iteration 3 RMS(Cart)= 0.00025638 RMS(Int)= 0.00238465 Iteration 4 RMS(Cart)= 0.00000244 RMS(Int)= 0.00238465 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00238465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07066 -0.00007 0.00000 -0.00061 0.00322 2.07388 R2 2.08110 -0.00067 0.00000 0.00111 0.00374 2.08484 R3 2.52530 0.00141 0.00000 0.00950 0.00950 2.53480 R4 3.83507 0.01700 0.00000 0.08801 0.08727 3.92234 R5 3.84768 0.00913 0.00000 0.10436 0.10175 3.94943 R6 3.52228 0.00343 0.00000 0.04165 0.04159 3.56387 R7 2.07311 -0.00012 0.00000 -0.00047 -0.00047 2.07264 R8 2.07692 0.00095 0.00000 -0.00049 -0.00049 2.07643 R9 2.10528 -0.00004 0.00000 -0.00245 -0.00245 2.10283 R10 2.60148 0.02904 0.00000 0.04707 0.04707 2.64855 R11 2.66183 -0.01834 0.00000 -0.05776 -0.05776 2.60407 R12 2.09388 -0.00011 0.00000 -0.00343 -0.00343 2.09045 R13 2.58941 -0.00312 0.00000 -0.02124 -0.02124 2.56816 R14 2.05004 0.00055 0.00000 0.00840 0.00840 2.05844 R15 2.11541 -0.00067 0.00000 -0.00627 -0.00627 2.10914 R16 2.08499 -0.00009 0.00000 -0.00186 -0.00186 2.08313 R17 2.06528 0.00123 0.00000 0.00330 0.00330 2.06858 A1 1.97917 0.00292 0.00000 -0.00776 -0.00641 1.97276 A2 2.14423 -0.00063 0.00000 0.02511 0.02374 2.16797 A3 2.15818 -0.00200 0.00000 -0.01299 -0.01592 2.14226 A4 2.18952 0.01452 0.00000 0.06088 0.06156 2.25108 A5 2.16137 -0.00243 0.00000 -0.00918 -0.00927 2.15209 A6 2.11647 0.00094 0.00000 0.00482 0.00473 2.12120 A7 2.00509 0.00141 0.00000 0.00383 0.00374 2.00883 A8 2.00553 -0.00148 0.00000 0.01918 0.01917 2.02470 A9 2.00094 -0.00576 0.00000 0.00441 0.00440 2.00534 A10 2.24644 0.00790 0.00000 -0.02122 -0.02122 2.22521 A11 2.05671 -0.00469 0.00000 -0.01104 -0.01104 2.04567 A12 2.17649 0.00590 0.00000 -0.01636 -0.01636 2.16013 A13 2.04291 -0.00118 0.00000 0.02765 0.02765 2.07055 A14 2.15052 0.00107 0.00000 0.02775 0.02777 2.17828 A15 1.83354 0.01392 0.00000 0.09760 0.09599 1.92954 A16 2.02654 -0.00574 0.00000 -0.05829 -0.06115 1.96539 A17 1.68443 0.00308 0.00000 -0.11926 -0.11754 1.56689 A18 0.97681 -0.00111 0.00000 -0.02512 -0.02218 0.95463 A19 1.48743 0.00596 0.00000 -0.01141 -0.00607 1.48136 A20 2.22912 -0.00171 0.00000 -0.15802 -0.16337 2.06575 A21 2.04021 0.00423 0.00000 0.01979 0.01880 2.05901 A22 2.14928 0.00419 0.00000 0.00813 0.00715 2.15643 A23 1.99460 -0.00097 0.00000 0.00596 0.00490 1.99950 D1 -3.05475 -0.00556 0.00000 -0.06737 -0.06827 -3.12302 D2 0.11232 -0.00145 0.00000 -0.04100 -0.04190 0.07042 D3 0.02196 0.00027 0.00000 0.02046 0.01913 0.04108 D4 -3.09416 0.00438 0.00000 0.04683 0.04550 -3.04866 D5 -1.40966 0.00031 0.00000 0.01523 0.01747 -1.39220 D6 1.75741 0.00443 0.00000 0.04161 0.04384 1.80125 D7 -0.87552 0.00658 0.00000 0.13443 0.13841 -0.73711 D8 0.09571 0.00039 0.00000 -0.00184 -0.00186 0.09385 D9 -2.91424 0.00027 0.00000 -0.00616 -0.00617 -2.92040 D10 2.95849 0.00224 0.00000 0.01047 0.01047 2.96896 D11 -0.05146 0.00213 0.00000 0.00615 0.00616 -0.04529 D12 -1.41521 -0.02009 0.00000 -0.21420 -0.21601 -1.63122 D13 0.96068 -0.01110 0.00000 -0.15849 -0.15670 0.80397 D14 2.00459 -0.02250 0.00000 -0.22845 -0.23024 1.77435 D15 -1.90271 -0.01351 0.00000 -0.17274 -0.17093 -2.07364 D16 2.55333 0.00260 0.00000 0.05571 0.05554 2.60886 D17 -1.07912 0.01960 0.00000 0.13602 0.13620 -0.94292 D18 -0.45756 0.00273 0.00000 0.05404 0.05387 -0.40369 D19 2.19317 0.01973 0.00000 0.13436 0.13453 2.32770 D20 1.71174 0.00190 0.00000 0.00898 0.01069 1.72242 D21 2.22161 0.00098 0.00000 0.03411 0.02782 2.24943 D22 1.53693 -0.00692 0.00000 -0.07960 -0.07197 1.46496 D23 -2.13182 0.01278 0.00000 0.09752 0.09719 -2.03463 D24 -1.62195 0.01185 0.00000 0.12265 0.11433 -1.50762 D25 -2.30663 0.00395 0.00000 0.00894 0.01454 -2.29209 Item Value Threshold Converged? Maximum Force 0.029039 0.000450 NO RMS Force 0.008577 0.000300 NO Maximum Displacement 0.326865 0.001800 NO RMS Displacement 0.079988 0.001200 NO Predicted change in Energy=-3.336210D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.615122 -1.545300 1.380694 2 1 0 1.300409 -2.017187 0.665081 3 1 0 1.134286 -1.101294 2.246998 4 6 0 -0.719162 -1.523002 1.244957 5 1 0 -1.389273 -1.032142 1.961177 6 1 0 -1.221637 -2.045374 0.419118 7 6 0 0.623396 1.243843 0.141144 8 1 0 1.091875 2.116098 0.649034 9 6 0 -0.771827 1.283198 0.014050 10 1 0 -1.283616 2.207801 0.341017 11 6 0 1.449709 0.152606 -0.018006 12 1 0 2.049083 -0.049360 -0.904849 13 1 0 1.998284 -0.065001 0.929313 14 6 0 -1.527901 0.213189 -0.346986 15 1 0 -2.554783 0.148602 0.048617 16 1 0 -1.352107 -0.373319 -1.254375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097450 0.000000 3 H 1.103248 1.835461 0.000000 4 C 1.341356 2.158505 2.148765 0.000000 5 H 2.148928 3.143973 2.540635 1.096796 0.000000 6 H 2.132695 2.534168 3.127748 1.098801 1.852751 7 C 3.052191 3.371525 3.193008 3.267460 3.541676 8 H 3.764101 4.138574 3.592617 4.108288 4.217729 9 C 3.433911 3.951019 3.782212 3.064746 3.087611 10 H 4.332655 4.963137 4.519859 3.880027 3.623992 11 C 2.352824 2.279672 2.608064 3.017737 3.657952 12 H 3.085091 2.626317 3.446384 3.802166 4.582822 13 H 2.075612 2.089947 1.885919 3.099985 3.670919 14 C 3.266452 3.741417 3.942570 2.490522 2.626344 15 H 3.833018 4.464659 4.472622 2.755902 2.531888 16 H 3.491005 3.663667 4.355653 2.822951 3.282561 6 7 8 9 10 6 H 0.000000 7 C 3.781582 0.000000 8 H 4.766870 1.112769 0.000000 9 C 3.383164 1.401552 2.137829 0.000000 10 H 4.254344 2.146126 2.397132 1.106221 0.000000 11 C 3.486872 1.378013 2.104350 2.492887 3.438573 12 H 4.053957 2.190676 2.831962 3.252326 4.213530 13 H 3.814454 2.055383 2.378514 3.213855 4.035169 14 C 2.404541 2.434871 3.387676 1.359013 2.124030 15 H 2.593854 3.362876 4.186843 2.113631 2.437553 16 H 2.369254 2.909518 3.974067 2.165567 3.035152 11 12 13 14 15 11 C 0.000000 12 H 1.089280 0.000000 13 H 1.116109 1.834932 0.000000 14 C 2.996341 3.629732 3.760360 0.000000 15 H 4.005047 4.705727 4.642377 1.102343 0.000000 16 H 3.107310 3.434415 4.011068 1.094646 1.848410 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 -1.854548 0.244984 -0.159953 2 1 0 -2.111460 0.801018 0.750662 3 1 0 -1.974902 0.842979 -1.079231 4 6 0 -1.457781 -1.036264 -0.174672 5 1 0 -1.188324 -1.572791 -1.092547 6 1 0 -1.427059 -1.638973 0.743567 7 6 0 1.103858 0.990864 -0.245765 8 1 0 1.524074 1.656527 -1.032254 9 6 0 1.526104 -0.345096 -0.281379 10 1 0 2.304685 -0.609916 -1.021248 11 6 0 0.032260 1.513732 0.445037 12 1 0 0.104860 2.059161 1.385126 13 1 0 -0.703602 1.969381 -0.259655 14 6 0 0.938533 -1.342232 0.430939 15 1 0 0.953084 -2.359197 0.005815 16 1 0 0.788085 -1.304121 1.514527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2877669 3.1870062 2.0823144 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 138.7294743358 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999291 -0.007180 0.004365 -0.036706 Ang= -4.32 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) = 0.179076039245 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0084 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 -0.011210055 -0.005027377 0.004369258 2 1 -0.003575100 -0.010302563 -0.000091829 3 1 -0.005113078 -0.002614229 0.002369462 4 6 0.004851426 -0.002547223 -0.003969595 5 1 0.001019694 -0.000922627 0.001317491 6 1 -0.000331121 -0.001304258 0.000726358 7 6 0.007834769 -0.004769430 -0.004426097 8 1 -0.006261225 -0.005696874 0.014481071 9 6 -0.005468770 -0.001288242 -0.016030148 10 1 0.001393191 -0.003111372 0.009815309 11 6 0.025572597 0.042417250 0.014433471 12 1 -0.022910483 -0.026158759 -0.010168730 13 1 0.021806030 0.015952840 -0.010043800 14 6 -0.017710572 0.018599190 -0.009340167 15 1 -0.001238636 -0.000080376 -0.003949821 16 1 0.011341335 -0.013145949 0.010507765 ------------------------------------------------------------------- Cartesian Forces: Max 0.042417250 RMS 0.012197729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022200903 RMS 0.006643874 Search for a saddle point. Step number 5 out of a maximum of 75 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 --- -0.26186 -0.00256 0.00140 0.00892 0.00940 Eigenvalues --- 0.01048 0.01398 0.02173 0.02386 0.02763 Eigenvalues --- 0.03535 0.04493 0.05252 0.06203 0.06944 Eigenvalues --- 0.07600 0.09160 0.09576 0.09959 0.11657 Eigenvalues --- 0.11704 0.12069 0.12916 0.13254 0.17948 Eigenvalues --- 0.27647 0.29922 0.30867 0.31074 0.31875 Eigenvalues --- 0.32511 0.33842 0.34949 0.35694 0.36380 Eigenvalues --- 0.37464 0.42708 0.45581 0.51591 0.80505 Eigenvalues --- 0.95389 2.03459 Eigenvectors required to have negative eigenvalues: A20 A17 D1 D4 R3 1 0.39306 0.38347 0.30468 -0.24675 -0.23192 A19 D6 D13 D12 D19 1 0.22728 -0.20622 -0.19958 -0.17427 0.17120 RFO step: Lambda0=1.282316172D-03 Lambda=-4.32804634D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.930 Iteration 1 RMS(Cart)= 0.13766480 RMS(Int)= 0.05533471 Iteration 2 RMS(Cart)= 0.06346583 RMS(Int)= 0.00947043 Iteration 3 RMS(Cart)= 0.00986682 RMS(Int)= 0.00447671 Iteration 4 RMS(Cart)= 0.00020180 RMS(Int)= 0.00447172 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00447172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07388 -0.00117 0.00000 -0.00713 -0.00679 2.06709 R2 2.08484 -0.00134 0.00000 0.00126 0.00235 2.08718 R3 2.53480 -0.00540 0.00000 0.03200 0.03200 2.56679 R4 3.92234 0.01550 0.00000 0.13607 0.13387 4.05620 R5 3.94943 0.00871 0.00000 0.09118 0.09152 4.04095 R6 3.56387 0.00462 0.00000 0.01423 0.01551 3.57938 R7 2.07264 -0.00018 0.00000 0.00361 0.00361 2.07625 R8 2.07643 0.00023 0.00000 0.00427 0.00427 2.08071 R9 2.10283 -0.00049 0.00000 -0.00659 -0.00659 2.09623 R10 2.64855 0.01247 0.00000 0.05966 0.05966 2.70821 R11 2.60407 -0.00133 0.00000 -0.03486 -0.03486 2.56920 R12 2.09045 -0.00034 0.00000 -0.00821 -0.00821 2.08224 R13 2.56816 0.00074 0.00000 0.00529 0.00529 2.57345 R14 2.05844 0.00052 0.00000 -0.00846 -0.00846 2.04999 R15 2.10914 0.00046 0.00000 -0.02202 -0.02202 2.08712 R16 2.08313 -0.00026 0.00000 0.00273 0.00273 2.08586 R17 2.06858 0.00015 0.00000 0.01013 0.01013 2.07871 A1 1.97276 0.00270 0.00000 0.03664 0.03624 2.00900 A2 2.16797 -0.00167 0.00000 -0.02831 -0.02850 2.13947 A3 2.14226 -0.00105 0.00000 -0.00850 -0.00791 2.13435 A4 2.25108 0.00935 0.00000 0.09476 0.09665 2.34772 A5 2.15209 -0.00188 0.00000 -0.03779 -0.05619 2.09591 A6 2.12120 0.00105 0.00000 -0.02937 -0.04781 2.07339 A7 2.00883 0.00076 0.00000 0.05218 0.03216 2.04099 A8 2.02470 -0.00305 0.00000 -0.01405 -0.01440 2.01031 A9 2.00534 -0.00004 0.00000 0.04716 0.04648 2.05182 A10 2.22521 0.00349 0.00000 -0.04528 -0.04577 2.17944 A11 2.04567 -0.00342 0.00000 -0.01193 -0.01199 2.03368 A12 2.16013 0.00453 0.00000 -0.00331 -0.00338 2.15675 A13 2.07055 -0.00114 0.00000 0.01288 0.01280 2.08335 A14 2.17828 0.00260 0.00000 0.08697 0.08087 2.25915 A15 1.92954 0.00545 0.00000 -0.02163 -0.02835 1.90119 A16 1.96539 -0.00006 0.00000 0.06561 0.05809 2.02348 A17 1.56689 0.00289 0.00000 -0.04566 -0.04408 1.52281 A18 0.95463 -0.00164 0.00000 -0.00537 -0.00563 0.94899 A19 1.48136 0.00519 0.00000 -0.01729 -0.01615 1.46521 A20 2.06575 -0.00250 0.00000 -0.09104 -0.09339 1.97236 A21 2.05901 0.00378 0.00000 0.02433 0.02343 2.08244 A22 2.15643 0.00214 0.00000 -0.00855 -0.00944 2.14699 A23 1.99950 -0.00081 0.00000 0.01159 0.01065 2.01015 D1 -3.12302 -0.00224 0.00000 -0.12045 -0.11772 3.04244 D2 0.07042 -0.00052 0.00000 0.24516 0.24333 0.31375 D3 0.04108 -0.00081 0.00000 -0.11107 -0.10995 -0.06887 D4 -3.04866 0.00091 0.00000 0.25454 0.25110 -2.79756 D5 -1.39220 0.00058 0.00000 -0.08751 -0.08452 -1.47672 D6 1.80125 0.00230 0.00000 0.27810 0.27653 2.07778 D7 -0.73711 0.00674 0.00000 0.06586 0.06606 -0.67105 D8 0.09385 0.00046 0.00000 0.08465 0.08419 0.17804 D9 -2.92040 0.00080 0.00000 0.10569 0.10507 -2.81533 D10 2.96896 0.00220 0.00000 0.03527 0.03588 3.00485 D11 -0.04529 0.00253 0.00000 0.05630 0.05676 0.01147 D12 -1.63122 -0.02088 0.00000 -0.30917 -0.31135 -1.94257 D13 0.80397 -0.00914 0.00000 -0.09938 -0.09812 0.70585 D14 1.77435 -0.02220 0.00000 -0.25250 -0.25376 1.52059 D15 -2.07364 -0.01046 0.00000 -0.04271 -0.04053 -2.11417 D16 2.60886 0.00286 0.00000 0.34467 0.34448 2.95334 D17 -0.94292 0.01734 0.00000 0.42633 0.42639 -0.51654 D18 -0.40369 0.00334 0.00000 0.36770 0.36765 -0.03605 D19 2.32770 0.01782 0.00000 0.44936 0.44955 2.77726 D20 1.72242 -0.00059 0.00000 -0.11995 -0.12053 1.60189 D21 2.24943 -0.00232 0.00000 -0.13240 -0.13287 2.11656 D22 1.46496 -0.00625 0.00000 -0.17135 -0.16954 1.29542 D23 -2.03463 0.01043 0.00000 0.07732 0.07623 -1.95840 D24 -1.50762 0.00870 0.00000 0.06486 0.06389 -1.44373 D25 -2.29209 0.00477 0.00000 0.02592 0.02722 -2.26487 Item Value Threshold Converged? Maximum Force 0.022201 0.000450 NO RMS Force 0.006644 0.000300 NO Maximum Displacement 0.576492 0.001800 NO RMS Displacement 0.182667 0.001200 NO Predicted change in Energy=-3.898879D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.529535 -1.436360 1.292295 2 1 0 1.169552 -1.958130 0.574895 3 1 0 1.063080 -0.943071 2.124096 4 6 0 -0.824807 -1.423076 1.189680 5 1 0 -1.432793 -0.966045 1.982543 6 1 0 -1.316210 -2.178446 0.557006 7 6 0 0.686301 1.264806 0.205076 8 1 0 1.098571 2.077236 0.837922 9 6 0 -0.742393 1.243261 0.094599 10 1 0 -1.279973 2.118522 0.493416 11 6 0 1.504529 0.219519 -0.088678 12 1 0 1.942959 -0.066622 -1.038787 13 1 0 2.088901 -0.041993 0.811289 14 6 0 -1.449998 0.152668 -0.310905 15 1 0 -2.548353 0.149824 -0.201556 16 1 0 -1.047040 -0.598734 -1.005909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093859 0.000000 3 H 1.104490 1.855183 0.000000 4 C 1.358289 2.154463 2.160476 0.000000 5 H 2.132690 3.120561 2.499989 1.098706 0.000000 6 H 2.120876 2.495571 3.105309 1.101062 1.875010 7 C 2.915977 3.279880 2.949461 3.236913 3.553400 8 H 3.588261 4.044551 3.282950 4.009401 4.120622 9 C 3.198851 3.759670 3.486924 2.883634 2.986975 10 H 4.068134 4.756669 4.185972 3.637977 3.428616 11 C 2.366356 2.301020 2.538280 3.123800 3.784624 12 H 3.050884 2.603830 3.397967 3.803493 4.618776 13 H 2.146450 2.138378 1.894126 3.246577 3.824662 14 C 3.002302 3.478815 3.666802 2.263977 2.551807 15 H 3.771069 4.343865 4.432327 2.716645 2.694425 16 H 2.910146 3.043054 3.790528 2.355746 3.035550 6 7 8 9 10 6 H 0.000000 7 C 3.998736 0.000000 8 H 4.901113 1.109280 0.000000 9 C 3.500166 1.433121 2.153414 0.000000 10 H 4.297591 2.162916 2.403717 1.101875 0.000000 11 C 3.758153 1.359564 2.115302 2.475944 3.420306 12 H 4.198635 2.213387 2.971725 3.195539 4.184469 13 H 4.027886 2.010598 2.339358 3.190885 4.014745 14 C 2.491036 2.463101 3.393961 1.361812 2.130826 15 H 2.741246 3.445508 4.253878 2.131854 2.442856 16 H 2.238447 2.818464 3.894120 2.167226 3.112187 11 12 13 14 15 11 C 0.000000 12 H 1.084806 0.000000 13 H 1.104454 1.855986 0.000000 14 C 2.963627 3.477076 3.717663 0.000000 15 H 4.055053 4.573804 4.750449 1.103788 0.000000 16 H 2.832200 3.037156 3.666919 1.100004 1.860447 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 -1.468029 0.903563 -0.194280 2 1 0 -1.535117 1.506822 0.715723 3 1 0 -1.234436 1.467915 -1.114518 4 6 0 -1.689100 -0.436596 -0.201406 5 1 0 -1.702836 -0.987518 -1.151907 6 1 0 -2.226764 -0.889968 0.645771 7 6 0 1.415269 0.476797 -0.280211 8 1 0 1.988403 0.843947 -1.156122 9 6 0 1.150853 -0.931692 -0.271360 10 1 0 1.679241 -1.536250 -1.025976 11 6 0 0.749785 1.397358 0.466858 12 1 0 0.943713 1.733137 1.479996 13 1 0 0.286931 2.139355 -0.207698 14 6 0 0.180484 -1.510995 0.488459 15 1 0 -0.084809 -2.567874 0.312465 16 1 0 -0.149896 -1.100175 1.453904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2308061 3.4734252 2.2192963 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 140.0171894857 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975885 0.012114 0.010867 0.217678 Ang= 25.22 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) = 0.155233825455 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 -0.020728259 -0.000425912 0.001120762 2 1 -0.000651204 -0.009389117 0.000746637 3 1 -0.005194934 -0.002243832 -0.000754901 4 6 0.022765574 -0.023090814 0.020545982 5 1 -0.002312114 0.002178304 -0.004137672 6 1 -0.003725526 0.006998556 -0.003432409 7 6 -0.031758109 -0.000630696 0.000313858 8 1 -0.003741627 -0.005712768 0.009178576 9 6 0.009994125 -0.000147564 -0.015145018 10 1 0.000514429 -0.000156328 0.002892729 11 6 0.022869186 0.024027744 0.012911494 12 1 -0.021106029 -0.019487405 -0.005999364 13 1 0.030595224 0.010255204 -0.008390459 14 6 -0.003025277 0.020848919 -0.014959984 15 1 0.003401335 -0.002689777 0.001298934 16 1 0.002103207 -0.000334513 0.003810836 ------------------------------------------------------------------- Cartesian Forces: Max 0.031758109 RMS 0.012544283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039556939 RMS 0.013386576 Search for a saddle point. Step number 6 out of a maximum of 75 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 --- -0.25541 -0.00337 0.00423 0.00810 0.01021 Eigenvalues --- 0.01297 0.01696 0.02190 0.02641 0.03099 Eigenvalues --- 0.03933 0.04425 0.05176 0.06310 0.07078 Eigenvalues --- 0.07559 0.09114 0.09717 0.09849 0.11638 Eigenvalues --- 0.11653 0.12069 0.12950 0.13153 0.17722 Eigenvalues --- 0.27529 0.29835 0.30881 0.31107 0.31832 Eigenvalues --- 0.32507 0.33821 0.34951 0.35727 0.36420 Eigenvalues --- 0.37456 0.42921 0.45479 0.51544 0.80462 Eigenvalues --- 0.95580 2.03033 Eigenvectors required to have negative eigenvalues: A20 A17 D1 D19 D17 1 0.37969 0.37102 0.28191 0.24935 0.23987 D12 R3 A19 D13 D4 1 -0.23224 -0.22328 0.21981 -0.21169 -0.19639 RFO step: Lambda0=1.512332282D-02 Lambda=-4.33851081D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.07503216 RMS(Int)= 0.00666154 Iteration 2 RMS(Cart)= 0.01113437 RMS(Int)= 0.00192595 Iteration 3 RMS(Cart)= 0.00011096 RMS(Int)= 0.00192536 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00192536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06709 0.00112 0.00000 0.00571 0.00922 2.07632 R2 2.08718 -0.00903 0.00000 0.00479 0.00687 2.09405 R3 2.56679 -0.01780 0.00000 0.01097 0.01097 2.57777 R4 4.05620 0.02631 0.00000 0.06492 0.06394 4.12014 R5 4.04095 0.00271 0.00000 0.08341 0.08060 4.12155 R6 3.57938 0.00224 0.00000 0.01481 0.01593 3.59530 R7 2.07625 -0.00080 0.00000 0.00111 0.00111 2.07736 R8 2.08071 -0.00117 0.00000 -0.00159 -0.00159 2.07911 R9 2.09623 -0.00034 0.00000 -0.00645 -0.00645 2.08979 R10 2.70821 -0.01151 0.00000 -0.01193 -0.01193 2.69628 R11 2.56920 0.01942 0.00000 0.03201 0.03201 2.60121 R12 2.08224 0.00067 0.00000 -0.00129 -0.00129 2.08095 R13 2.57345 -0.01263 0.00000 0.00878 0.00878 2.58223 R14 2.04999 0.00186 0.00000 0.00651 0.00651 2.05650 R15 2.08712 0.01934 0.00000 -0.01239 -0.01239 2.07473 R16 2.08586 -0.00325 0.00000 -0.00276 -0.00276 2.08309 R17 2.07871 -0.00141 0.00000 -0.00010 -0.00010 2.07861 A1 2.00900 0.00818 0.00000 0.00117 0.00158 2.01058 A2 2.13947 -0.00381 0.00000 0.02038 0.01683 2.15630 A3 2.13435 -0.00437 0.00000 -0.02361 -0.02339 2.11096 A4 2.34772 0.02958 0.00000 0.07046 0.07013 2.41786 A5 2.09591 0.00245 0.00000 -0.00429 -0.00429 2.09162 A6 2.07339 0.00608 0.00000 0.02044 0.02044 2.09383 A7 2.04099 -0.00527 0.00000 -0.01468 -0.01468 2.02631 A8 2.01031 -0.00573 0.00000 0.05304 0.05164 2.06195 A9 2.05182 -0.01404 0.00000 -0.00801 -0.00976 2.04206 A10 2.17944 0.02354 0.00000 -0.01673 -0.01828 2.16116 A11 2.03368 -0.00390 0.00000 0.01218 0.01216 2.04583 A12 2.15675 0.00538 0.00000 -0.02366 -0.02368 2.13307 A13 2.08335 -0.00068 0.00000 0.01330 0.01328 2.09663 A14 2.25915 -0.00906 0.00000 -0.05498 -0.05546 2.20369 A15 1.90119 0.02149 0.00000 0.06826 0.06822 1.96941 A16 2.02348 -0.01516 0.00000 -0.00139 -0.00115 2.02233 A17 1.52281 0.03465 0.00000 -0.13558 -0.13405 1.38876 A18 0.94899 0.00004 0.00000 -0.01239 -0.01049 0.93850 A19 1.46521 0.02371 0.00000 -0.02480 -0.02335 1.44186 A20 1.97236 0.02358 0.00000 -0.19369 -0.19683 1.77553 A21 2.08244 0.00403 0.00000 0.00510 0.00484 2.08729 A22 2.14699 -0.00274 0.00000 -0.02085 -0.02110 2.12589 A23 2.01015 0.00023 0.00000 0.00453 0.00426 2.01441 D1 3.04244 0.00152 0.00000 -0.07209 -0.07284 2.96960 D2 0.31375 -0.00605 0.00000 -0.07271 -0.07346 0.24029 D3 -0.06887 0.00159 0.00000 0.01463 0.01318 -0.05569 D4 -2.79756 -0.00598 0.00000 0.01401 0.01256 -2.78500 D5 -1.47672 0.00547 0.00000 0.03118 0.03338 -1.44334 D6 2.07778 -0.00210 0.00000 0.03057 0.03276 2.11054 D7 -0.67105 -0.00604 0.00000 0.12711 0.12799 -0.54306 D8 0.17804 -0.01039 0.00000 -0.05018 -0.05103 0.12701 D9 -2.81533 -0.01660 0.00000 -0.06580 -0.06664 -2.88198 D10 3.00485 0.00041 0.00000 0.05368 0.05452 3.05937 D11 0.01147 -0.00581 0.00000 0.03806 0.03891 0.05038 D12 -1.94257 -0.01816 0.00000 -0.10293 -0.10305 -2.04562 D13 0.70585 -0.02697 0.00000 -0.06836 -0.06967 0.63618 D14 1.52059 -0.03074 0.00000 -0.21889 -0.21757 1.30302 D15 -2.11417 -0.03956 0.00000 -0.18431 -0.18419 -2.29836 D16 2.95334 0.00076 0.00000 0.00889 0.00885 2.96219 D17 -0.51654 0.00642 0.00000 -0.03110 -0.03106 -0.54760 D18 -0.03605 -0.00538 0.00000 -0.00695 -0.00699 -0.04304 D19 2.77726 0.00028 0.00000 -0.04694 -0.04690 2.73036 D20 1.60189 0.01253 0.00000 0.01750 0.01903 1.62092 D21 2.11656 0.00847 0.00000 0.02469 0.01732 2.13388 D22 1.29542 0.00507 0.00000 -0.04805 -0.04359 1.25184 D23 -1.95840 0.00520 0.00000 0.02631 0.02876 -1.92965 D24 -1.44373 0.00114 0.00000 0.03349 0.02704 -1.41669 D25 -2.26487 -0.00226 0.00000 -0.03925 -0.03386 -2.29873 Item Value Threshold Converged? Maximum Force 0.039557 0.000450 NO RMS Force 0.013387 0.000300 NO Maximum Displacement 0.352989 0.001800 NO RMS Displacement 0.078194 0.001200 NO Predicted change in Energy=-1.573254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542065 -1.402274 1.258122 2 1 0 1.207125 -2.007284 0.626545 3 1 0 1.045542 -0.836430 2.066994 4 6 0 -0.818427 -1.429257 1.162769 5 1 0 -1.430313 -0.927602 1.925906 6 1 0 -1.313798 -2.231448 0.595688 7 6 0 0.666619 1.254390 0.289779 8 1 0 1.123756 2.069772 0.880642 9 6 0 -0.751288 1.251960 0.130647 10 1 0 -1.301302 2.130656 0.502133 11 6 0 1.476358 0.190797 -0.038624 12 1 0 1.756165 -0.118913 -1.043652 13 1 0 2.188744 -0.064014 0.756966 14 6 0 -1.432481 0.154264 -0.314603 15 1 0 -2.533407 0.138254 -0.261445 16 1 0 -0.983499 -0.559512 -1.020886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098740 0.000000 3 H 1.108125 1.863303 0.000000 4 C 1.364096 2.173593 2.154866 0.000000 5 H 2.135772 3.132112 2.481547 1.099292 0.000000 6 H 2.137890 2.531058 3.110836 1.100220 1.866299 7 C 2.830382 3.323263 2.770128 3.188955 3.440221 8 H 3.540615 4.085817 3.139993 4.011841 4.074321 9 C 3.160525 3.834575 3.367404 2.873797 2.904225 10 H 4.055997 4.840478 4.093907 3.652751 3.375903 11 C 2.256618 2.312249 2.382105 3.055152 3.682245 12 H 2.901589 2.580107 3.270464 3.635081 4.430112 13 H 2.180286 2.181028 1.902553 3.327407 3.899971 14 C 2.965654 3.539148 3.576881 2.251051 2.488036 15 H 3.760431 4.402663 4.379557 2.725186 2.671587 16 H 2.869053 3.099823 3.705225 2.356279 3.003118 6 7 8 9 10 6 H 0.000000 7 C 4.020783 0.000000 8 H 4.952107 1.105867 0.000000 9 C 3.559047 1.426810 2.178783 0.000000 10 H 4.363126 2.164636 2.455175 1.101192 0.000000 11 C 3.748946 1.376502 2.121302 2.473283 3.430870 12 H 4.071230 2.202524 2.982145 3.089594 4.098550 13 H 4.122084 2.067200 2.387998 3.281440 4.130609 14 C 2.556235 2.445767 3.410591 1.366459 2.142520 15 H 2.799574 3.433624 4.290684 2.137762 2.463899 16 H 2.348996 2.780462 3.869039 2.159024 3.107666 11 12 13 14 15 11 C 0.000000 12 H 1.088253 0.000000 13 H 1.097900 1.852665 0.000000 14 C 2.922131 3.282317 3.782747 0.000000 15 H 4.016296 4.367884 4.834954 1.102325 0.000000 16 H 2.752944 2.774960 3.670068 1.099953 1.861678 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 -1.485324 0.779334 -0.204430 2 1 0 -1.741187 1.403553 0.662816 3 1 0 -1.200333 1.336368 -1.118998 4 6 0 -1.626772 -0.577256 -0.224773 5 1 0 -1.508447 -1.125443 -1.170253 6 1 0 -2.217406 -1.079985 0.555546 7 6 0 1.337749 0.595988 -0.292206 8 1 0 1.927682 1.062834 -1.102746 9 6 0 1.235832 -0.826969 -0.267829 10 1 0 1.852210 -1.388457 -0.987156 11 6 0 0.563561 1.432975 0.479055 12 1 0 0.673849 1.609265 1.547255 13 1 0 0.117636 2.253415 -0.098364 14 6 0 0.306936 -1.477826 0.494239 15 1 0 0.150454 -2.560100 0.355258 16 1 0 -0.046349 -1.068924 1.452302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2718670 3.5753380 2.2781759 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 140.5507117667 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998937 -0.003622 0.010178 -0.044809 Ang= -5.28 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) = 0.143173073895 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0067 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 -0.017671777 -0.002702766 0.002604602 2 1 -0.003898776 -0.006261774 0.002565394 3 1 -0.005690714 -0.005651711 0.000075834 4 6 0.019018760 -0.015184270 0.015861594 5 1 -0.001696697 0.001207845 -0.003034620 6 1 -0.001998808 0.006497229 -0.004637036 7 6 -0.015651790 -0.008718098 -0.006539165 8 1 -0.005873901 -0.004231072 0.008857247 9 6 0.014229462 -0.001386550 -0.009698406 10 1 0.000167917 -0.000957707 0.003335465 11 6 0.009951488 0.031998694 0.007770304 12 1 -0.018977902 -0.017330221 -0.001241514 13 1 0.026566813 0.010806077 -0.008490931 14 6 -0.002438746 0.016363040 -0.012784659 15 1 0.002831884 -0.002638366 0.001598379 16 1 0.001132788 -0.001810351 0.003757511 ------------------------------------------------------------------- Cartesian Forces: Max 0.031998694 RMS 0.010602028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023535047 RMS 0.008745616 Search for a saddle point. Step number 7 out of a maximum of 75 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 --- -0.24591 -0.00087 0.00765 0.00911 0.01274 Eigenvalues --- 0.01413 0.01855 0.02287 0.02651 0.03184 Eigenvalues --- 0.04388 0.04536 0.05178 0.06240 0.07013 Eigenvalues --- 0.07389 0.08983 0.09713 0.09911 0.11658 Eigenvalues --- 0.11909 0.12219 0.13056 0.13224 0.17727 Eigenvalues --- 0.27183 0.29711 0.30893 0.31048 0.31896 Eigenvalues --- 0.32500 0.33813 0.34944 0.35704 0.36297 Eigenvalues --- 0.37438 0.42832 0.45699 0.51521 0.80387 Eigenvalues --- 0.95499 2.02343 Eigenvectors required to have negative eigenvalues: A17 A20 D1 D19 D12 1 -0.35470 -0.35349 -0.27951 -0.24982 0.24830 D17 A19 D13 D14 R3 1 -0.24273 -0.22411 0.22372 0.22290 0.22166 RFO step: Lambda0=9.814529786D-03 Lambda=-2.41473959D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.409 Iteration 1 RMS(Cart)= 0.07546510 RMS(Int)= 0.00438595 Iteration 2 RMS(Cart)= 0.00887466 RMS(Int)= 0.00069703 Iteration 3 RMS(Cart)= 0.00003397 RMS(Int)= 0.00069674 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00069674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07632 -0.00194 0.00000 -0.00202 -0.00098 2.07534 R2 2.09405 -0.00695 0.00000 -0.00237 -0.00237 2.09169 R3 2.57777 -0.01571 0.00000 0.00822 0.00822 2.58599 R4 4.12014 0.01754 0.00000 0.10290 0.10253 4.22267 R5 4.12155 0.00416 0.00000 0.08363 0.08299 4.20454 R6 3.59530 0.00633 0.00000 0.10035 0.10091 3.69622 R7 2.07736 -0.00061 0.00000 0.00117 0.00117 2.07853 R8 2.07911 -0.00145 0.00000 -0.00062 -0.00062 2.07849 R9 2.08979 -0.00082 0.00000 -0.00495 -0.00495 2.08484 R10 2.69628 -0.01430 0.00000 -0.01159 -0.01159 2.68469 R11 2.60121 -0.00205 0.00000 -0.01409 -0.01409 2.58713 R12 2.08095 0.00028 0.00000 0.00191 0.00191 2.08286 R13 2.58223 -0.00791 0.00000 0.00481 0.00481 2.58704 R14 2.05650 0.00120 0.00000 0.00536 0.00536 2.06186 R15 2.07473 0.01570 0.00000 -0.00510 -0.00510 2.06963 R16 2.08309 -0.00271 0.00000 0.00114 0.00114 2.08423 R17 2.07861 -0.00078 0.00000 0.00034 0.00034 2.07895 A1 2.01058 0.00454 0.00000 0.00517 0.00427 2.01485 A2 2.15630 -0.00325 0.00000 -0.00103 -0.00241 2.15389 A3 2.11096 -0.00120 0.00000 -0.01165 -0.01204 2.09892 A4 2.41786 0.01437 0.00000 0.06317 0.06312 2.48098 A5 2.09162 0.00216 0.00000 -0.00472 -0.00472 2.08690 A6 2.09383 0.00391 0.00000 0.00827 0.00827 2.10210 A7 2.02631 -0.00334 0.00000 -0.00369 -0.00369 2.02262 A8 2.06195 -0.00452 0.00000 -0.02142 -0.02141 2.04054 A9 2.04206 -0.00190 0.00000 0.05205 0.05194 2.09400 A10 2.16116 0.00738 0.00000 -0.03392 -0.03397 2.12719 A11 2.04583 -0.00250 0.00000 -0.00359 -0.00363 2.04220 A12 2.13307 0.00355 0.00000 0.01738 0.01734 2.15040 A13 2.09663 -0.00064 0.00000 -0.01190 -0.01194 2.08469 A14 2.20369 -0.00610 0.00000 -0.04468 -0.04575 2.15794 A15 1.96941 0.01482 0.00000 0.05981 0.05923 2.02864 A16 2.02233 -0.00848 0.00000 0.00918 0.00892 2.03125 A17 1.38876 0.02212 0.00000 -0.11976 -0.11913 1.26963 A18 0.93850 -0.00203 0.00000 -0.02310 -0.02248 0.91602 A19 1.44186 0.01422 0.00000 -0.04383 -0.04544 1.39643 A20 1.77553 0.01575 0.00000 -0.17032 -0.16982 1.60570 A21 2.08729 0.00307 0.00000 -0.01038 -0.01072 2.07656 A22 2.12589 -0.00041 0.00000 -0.00032 -0.00067 2.12523 A23 2.01441 -0.00063 0.00000 -0.00456 -0.00493 2.00948 D1 2.96960 0.00210 0.00000 -0.09800 -0.09823 2.87137 D2 0.24029 -0.00464 0.00000 -0.09676 -0.09699 0.14331 D3 -0.05569 0.00090 0.00000 -0.01678 -0.01735 -0.07304 D4 -2.78500 -0.00584 0.00000 -0.01553 -0.01611 -2.80110 D5 -1.44334 0.00283 0.00000 -0.03874 -0.03794 -1.48128 D6 2.11054 -0.00391 0.00000 -0.03749 -0.03669 2.07384 D7 -0.54306 -0.00512 0.00000 0.10459 0.10529 -0.43777 D8 0.12701 -0.00676 0.00000 0.01190 0.01167 0.13868 D9 -2.88198 -0.01022 0.00000 -0.00337 -0.00364 -2.88562 D10 3.05937 -0.00156 0.00000 -0.00068 -0.00041 3.05896 D11 0.05038 -0.00502 0.00000 -0.01594 -0.01572 0.03466 D12 -2.04562 -0.01786 0.00000 -0.15515 -0.15459 -2.20021 D13 0.63618 -0.01869 0.00000 -0.08895 -0.08998 0.54621 D14 1.30302 -0.02270 0.00000 -0.13473 -0.13371 1.16931 D15 -2.29836 -0.02354 0.00000 -0.06853 -0.06909 -2.36745 D16 2.96219 -0.00079 0.00000 -0.03517 -0.03526 2.92694 D17 -0.54760 0.00556 0.00000 -0.08484 -0.08480 -0.63239 D18 -0.04304 -0.00422 0.00000 -0.05157 -0.05161 -0.09465 D19 2.73036 0.00213 0.00000 -0.10123 -0.10115 2.62921 D20 1.62092 0.00397 0.00000 0.02758 0.02836 1.64928 D21 2.13388 0.00140 0.00000 0.01391 0.01123 2.14511 D22 1.25184 0.00358 0.00000 -0.00249 -0.00254 1.24929 D23 -1.92965 0.00308 0.00000 0.06939 0.07147 -1.85817 D24 -1.41669 0.00051 0.00000 0.05572 0.05433 -1.36235 D25 -2.29873 0.00269 0.00000 0.03932 0.04057 -2.25816 Item Value Threshold Converged? Maximum Force 0.023535 0.000450 NO RMS Force 0.008746 0.000300 NO Maximum Displacement 0.235055 0.001800 NO RMS Displacement 0.080027 0.001200 NO Predicted change in Energy=-8.031050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517708 -1.337323 1.211171 2 1 0 1.197687 -2.000340 0.659688 3 1 0 0.986048 -0.738576 2.015737 4 6 0 -0.844746 -1.389380 1.094322 5 1 0 -1.473471 -0.889262 1.845578 6 1 0 -1.325053 -2.202591 0.530625 7 6 0 0.698267 1.254499 0.317240 8 1 0 1.111935 2.097662 0.896131 9 6 0 -0.713760 1.208553 0.167605 10 1 0 -1.283336 2.083348 0.521391 11 6 0 1.494047 0.186449 0.000543 12 1 0 1.631779 -0.184184 -1.016384 13 1 0 2.283265 -0.059109 0.719084 14 6 0 -1.386521 0.095989 -0.261079 15 1 0 -2.484252 0.063065 -0.159330 16 1 0 -0.967736 -0.575440 -1.025339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098224 0.000000 3 H 1.106872 1.864325 0.000000 4 C 1.368447 2.175710 2.150433 0.000000 5 H 2.137294 3.126646 2.470000 1.099909 0.000000 6 H 2.146532 2.534123 3.112890 1.099891 1.864393 7 C 2.747591 3.310690 2.634399 3.158297 3.412913 8 H 3.500211 4.105713 3.051821 4.003416 4.062941 9 C 3.014470 3.767329 3.177460 2.761379 2.791698 10 H 3.926901 4.780284 3.917453 3.546893 3.259760 11 C 2.177324 2.303117 2.274805 3.024821 3.656156 12 H 2.744610 2.509198 3.149297 3.469979 4.281418 13 H 2.234540 2.224946 1.955953 3.419777 4.008891 14 C 2.801427 3.452614 3.392562 2.082535 2.327291 15 H 3.584846 4.299430 4.173311 2.523730 2.438905 16 H 2.790876 3.091717 3.618291 2.273892 2.931965 6 7 8 9 10 6 H 0.000000 7 C 4.011337 0.000000 8 H 4.956276 1.103249 0.000000 9 C 3.484446 1.420677 2.157412 0.000000 10 H 4.286152 2.157642 2.424450 1.102201 0.000000 11 C 3.733071 1.369048 2.144952 2.438651 3.403434 12 H 3.900007 2.172511 3.022378 2.973735 4.000544 13 H 4.201188 2.097442 2.460695 3.300493 4.165315 14 C 2.431881 2.454168 3.404131 1.369005 2.138341 15 H 2.636849 3.431481 4.264521 2.133933 2.446860 16 H 2.279544 2.815451 3.893912 2.161076 3.092108 11 12 13 14 15 11 C 0.000000 12 H 1.091091 0.000000 13 H 1.095201 1.857936 0.000000 14 C 2.893839 3.123959 3.801593 0.000000 15 H 3.983421 4.211577 4.849304 1.102928 0.000000 16 H 2.773677 2.628810 3.725402 1.100133 1.859430 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 -1.036088 1.197682 -0.235225 2 1 0 -1.136404 1.940716 0.567230 3 1 0 -0.525132 1.552561 -1.150731 4 6 0 -1.680302 -0.009627 -0.229042 5 1 0 -1.746825 -0.594136 -1.158409 6 1 0 -2.441856 -0.231012 0.533050 7 6 0 1.476336 0.085905 -0.265798 8 1 0 2.228352 0.239785 -1.058232 9 6 0 0.822990 -1.175261 -0.235412 10 1 0 1.205822 -1.953828 -0.915207 11 6 0 1.024983 1.151827 0.465219 12 1 0 1.043811 1.188391 1.555535 13 1 0 0.992993 2.115831 -0.053564 14 6 0 -0.316614 -1.412158 0.485252 15 1 0 -0.879769 -2.342957 0.303814 16 1 0 -0.488823 -0.945561 1.466539 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4169652 3.7823564 2.3866512 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 141.9565116089 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982745 0.005633 0.013211 0.184409 Ang= 21.32 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) = 0.137179916108 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0064 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 0.006992969 0.003476215 -0.000999820 2 1 -0.003878730 -0.006901590 0.002916003 3 1 -0.005163015 -0.008839003 0.004909590 4 6 -0.001522375 -0.001450354 0.005363354 5 1 -0.001392243 -0.002903384 0.002820321 6 1 -0.000918591 0.001238236 -0.001114593 7 6 -0.038696365 0.007109884 0.000309895 8 1 -0.001151816 -0.002807044 0.004951495 9 6 0.027955829 0.017593497 -0.003605570 10 1 0.000059887 -0.001061720 0.003562559 11 6 0.012208005 0.001894876 0.002910235 12 1 -0.012900413 -0.013155601 0.001232875 13 1 0.023511960 0.010597250 -0.008419441 14 6 -0.007442666 -0.005204055 -0.011058188 15 1 0.001222737 -0.000544183 -0.001559263 16 1 0.001114827 0.000956977 -0.002219453 ------------------------------------------------------------------- Cartesian Forces: Max 0.038696365 RMS 0.009651226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029824414 RMS 0.009833253 Search for a saddle point. Step number 8 out of a maximum of 75 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 --- -0.24118 -0.01733 0.00716 0.00888 0.01289 Eigenvalues --- 0.01339 0.02040 0.02259 0.02790 0.03189 Eigenvalues --- 0.04370 0.04550 0.05403 0.06702 0.06787 Eigenvalues --- 0.07240 0.08829 0.09743 0.10024 0.11704 Eigenvalues --- 0.11968 0.12277 0.13250 0.13563 0.17936 Eigenvalues --- 0.26980 0.29560 0.30869 0.30981 0.31925 Eigenvalues --- 0.32527 0.33805 0.34940 0.35679 0.36210 Eigenvalues --- 0.37427 0.43445 0.46137 0.51749 0.80499 Eigenvalues --- 0.95647 2.01048 Eigenvectors required to have negative eigenvalues: A17 A20 D12 D1 D19 1 -0.33835 -0.32213 0.27500 -0.27088 -0.24165 D14 D17 D13 A19 R3 1 0.24060 -0.23582 0.23382 -0.22863 0.22460 RFO step: Lambda0=6.224840660D-03 Lambda=-4.16798334D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.08609588 RMS(Int)= 0.00630549 Iteration 2 RMS(Cart)= 0.00751419 RMS(Int)= 0.00111985 Iteration 3 RMS(Cart)= 0.00004775 RMS(Int)= 0.00111915 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00111915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07534 -0.00079 0.00000 -0.01440 -0.01418 2.06117 R2 2.09169 -0.00560 0.00000 -0.00054 -0.00091 2.09077 R3 2.58599 0.00333 0.00000 0.03290 0.03290 2.61889 R4 4.22267 0.00891 0.00000 0.01729 0.01650 4.23917 R5 4.20454 0.00256 0.00000 0.12577 0.12635 4.33089 R6 3.69622 0.00762 0.00000 0.11856 0.11886 3.81508 R7 2.07853 0.00140 0.00000 0.00149 0.00149 2.08002 R8 2.07849 0.00006 0.00000 0.00251 0.00251 2.08100 R9 2.08484 0.00002 0.00000 -0.00565 -0.00565 2.07919 R10 2.68469 -0.02158 0.00000 -0.04636 -0.04636 2.63833 R11 2.58713 0.02014 0.00000 0.05992 0.05992 2.64705 R12 2.08286 0.00027 0.00000 -0.00282 -0.00282 2.08004 R13 2.58704 0.01105 0.00000 0.06744 0.06744 2.65448 R14 2.06186 0.00169 0.00000 0.00536 0.00536 2.06722 R15 2.06963 0.01737 0.00000 -0.00805 -0.00805 2.06158 R16 2.08423 -0.00134 0.00000 0.00171 0.00171 2.08594 R17 2.07895 0.00138 0.00000 0.00648 0.00648 2.08543 A1 2.01485 0.00500 0.00000 0.02473 0.02085 2.03570 A2 2.15389 -0.00475 0.00000 -0.04814 -0.05041 2.10347 A3 2.09892 -0.00094 0.00000 0.00052 -0.00234 2.09658 A4 2.48098 0.01131 0.00000 0.01368 0.01435 2.49533 A5 2.08690 0.00008 0.00000 -0.01159 -0.01284 2.07406 A6 2.10210 0.00099 0.00000 -0.02523 -0.02647 2.07563 A7 2.02262 -0.00137 0.00000 0.00532 0.00391 2.02654 A8 2.04054 0.00036 0.00000 0.04539 0.04493 2.08547 A9 2.09400 -0.00696 0.00000 -0.00604 -0.00665 2.08735 A10 2.12719 0.00829 0.00000 -0.02734 -0.02787 2.09932 A11 2.04220 -0.00055 0.00000 0.02864 0.02864 2.07084 A12 2.15040 -0.00035 0.00000 -0.03001 -0.03001 2.12040 A13 2.08469 0.00147 0.00000 0.00155 0.00155 2.08624 A14 2.15794 -0.00511 0.00000 -0.07859 -0.07922 2.07872 A15 2.02864 0.01507 0.00000 0.04810 0.04790 2.07654 A16 2.03125 -0.01138 0.00000 0.04217 0.04239 2.07364 A17 1.26963 0.02344 0.00000 -0.10407 -0.10282 1.16681 A18 0.91602 -0.00106 0.00000 -0.02659 -0.02713 0.88890 A19 1.39643 0.01204 0.00000 -0.05222 -0.05389 1.34254 A20 1.60570 0.02307 0.00000 -0.11058 -0.11033 1.49538 A21 2.07656 0.00237 0.00000 -0.01509 -0.01764 2.05892 A22 2.12523 -0.00329 0.00000 -0.02423 -0.02677 2.09846 A23 2.00948 0.00003 0.00000 -0.00770 -0.01064 1.99884 D1 2.87137 -0.00372 0.00000 -0.14510 -0.14420 2.72717 D2 0.14331 -0.00255 0.00000 -0.05966 -0.05914 0.08417 D3 -0.07304 0.00004 0.00000 -0.00418 -0.00451 -0.07755 D4 -2.80110 0.00121 0.00000 0.08126 0.08055 -2.72056 D5 -1.48128 -0.00308 0.00000 -0.09286 -0.09286 -1.57414 D6 2.07384 -0.00192 0.00000 -0.00742 -0.00780 2.06604 D7 -0.43777 -0.01339 0.00000 0.09078 0.09073 -0.34705 D8 0.13868 -0.01040 0.00000 -0.05549 -0.05591 0.08278 D9 -2.88562 -0.01606 0.00000 -0.05759 -0.05800 -2.94362 D10 3.05896 -0.00275 0.00000 0.00524 0.00565 3.06461 D11 0.03466 -0.00841 0.00000 0.00313 0.00355 0.03821 D12 -2.20021 -0.01466 0.00000 -0.14392 -0.14327 -2.34348 D13 0.54621 -0.02096 0.00000 -0.09853 -0.09994 0.44627 D14 1.16931 -0.02352 0.00000 -0.21267 -0.21127 0.95805 D15 -2.36745 -0.02982 0.00000 -0.16729 -0.16794 -2.53539 D16 2.92694 0.00381 0.00000 0.01319 0.01255 2.93949 D17 -0.63239 0.00139 0.00000 -0.11867 -0.11802 -0.75042 D18 -0.09465 -0.00184 0.00000 0.00938 0.00873 -0.08592 D19 2.62921 -0.00426 0.00000 -0.12248 -0.12184 2.50737 D20 1.64928 0.00223 0.00000 0.03395 0.03465 1.68394 D21 2.14511 0.00211 0.00000 0.01708 0.01607 2.16117 D22 1.24929 0.00682 0.00000 0.02619 0.02437 1.27366 D23 -1.85817 -0.00271 0.00000 0.04759 0.04971 -1.80847 D24 -1.36235 -0.00282 0.00000 0.03071 0.03112 -1.33123 D25 -2.25816 0.00189 0.00000 0.03982 0.03942 -2.21874 Item Value Threshold Converged? Maximum Force 0.029824 0.000450 NO RMS Force 0.009833 0.000300 NO Maximum Displacement 0.403898 0.001800 NO RMS Displacement 0.089781 0.001200 NO Predicted change in Energy=-1.795695D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544704 -1.286616 1.199340 2 1 0 1.155232 -2.031172 0.686925 3 1 0 1.029693 -0.728873 2.022630 4 6 0 -0.837345 -1.322724 1.103228 5 1 0 -1.437169 -0.852264 1.897213 6 1 0 -1.312374 -2.160135 0.568651 7 6 0 0.670868 1.250651 0.386002 8 1 0 1.110565 2.085303 0.952214 9 6 0 -0.711110 1.203444 0.193316 10 1 0 -1.322403 2.047797 0.546806 11 6 0 1.470967 0.156197 0.033676 12 1 0 1.418045 -0.235015 -0.986532 13 1 0 2.347735 -0.074605 0.640436 14 6 0 -1.342802 0.054643 -0.311045 15 1 0 -2.444273 0.004550 -0.259138 16 1 0 -0.898474 -0.497823 -1.156741 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090722 0.000000 3 H 1.106390 1.869719 0.000000 4 C 1.385857 2.155358 2.164206 0.000000 5 H 2.145580 3.094376 2.473128 1.100697 0.000000 6 H 2.146985 2.473803 3.106098 1.101218 1.868469 7 C 2.667426 3.330995 2.593420 3.067798 3.339136 8 H 3.427989 4.125255 3.011962 3.928333 4.001658 9 C 2.964718 3.766911 3.179722 2.688011 2.767013 10 H 3.876880 4.774546 3.926870 3.450406 3.201113 11 C 2.073269 2.304562 2.221263 2.942695 3.598197 12 H 2.578105 2.468949 3.074048 3.261441 4.104781 13 H 2.243271 2.291807 2.018851 3.452059 4.063218 14 C 2.764582 3.403930 3.418870 2.037841 2.389098 15 H 3.567668 4.242126 4.220523 2.489963 2.529474 16 H 2.873339 3.157209 3.725535 2.406587 3.121291 6 7 8 9 10 6 H 0.000000 7 C 3.949693 0.000000 8 H 4.903212 1.100260 0.000000 9 C 3.437449 1.396144 2.161503 0.000000 10 H 4.208000 2.152772 2.466798 1.100712 0.000000 11 C 3.660407 1.400758 2.166806 2.425628 3.412385 12 H 3.685088 2.156230 3.039268 2.827456 3.882321 13 H 4.213192 2.152423 2.508585 3.345124 4.240669 14 C 2.383281 2.443599 3.426136 1.404692 2.170021 15 H 2.579203 3.416589 4.293457 2.155439 2.466373 16 H 2.431373 2.810703 3.893130 2.179924 3.092244 11 12 13 14 15 11 C 0.000000 12 H 1.093925 0.000000 13 H 1.090940 1.880712 0.000000 14 C 2.836625 2.857002 3.813408 0.000000 15 H 3.929102 3.937511 4.876355 1.103831 0.000000 16 H 2.731133 2.337584 3.734546 1.103561 1.856762 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 -0.995100 1.184371 -0.220586 2 1 0 -1.231799 1.887267 0.579155 3 1 0 -0.506715 1.603209 -1.120672 4 6 0 -1.620369 -0.050999 -0.279743 5 1 0 -1.684968 -0.567379 -1.249647 6 1 0 -2.416965 -0.280026 0.445283 7 6 0 1.443379 0.105784 -0.295640 8 1 0 2.213832 0.312465 -1.053437 9 6 0 0.832930 -1.149348 -0.260777 10 1 0 1.194932 -1.931478 -0.945461 11 6 0 0.950960 1.152911 0.493771 12 1 0 0.848404 1.003150 1.572532 13 1 0 0.992518 2.171773 0.106029 14 6 0 -0.308591 -1.388579 0.522077 15 1 0 -0.857561 -2.332732 0.361926 16 1 0 -0.370929 -0.991093 1.549679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4236206 3.9307778 2.4913945 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 142.5983959468 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 -0.006959 0.006598 -0.007590 Ang= -1.40 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) = 0.122182285606 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0057 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 0.027220296 0.021134839 -0.011642821 2 1 0.001601893 -0.010669781 0.002435011 3 1 -0.005488667 -0.011776895 0.008422692 4 6 -0.022961861 0.020299407 -0.023170847 5 1 -0.001178970 -0.002688704 0.001348906 6 1 -0.001177798 -0.000996947 0.002018241 7 6 -0.027176253 0.003991633 -0.004229748 8 1 -0.000977833 -0.000502931 0.001653232 9 6 0.024811215 0.007198898 -0.002286810 10 1 -0.000464454 -0.001388893 0.001820781 11 6 -0.016080288 -0.013489668 0.014968231 12 1 -0.002288409 -0.007400216 0.001095202 13 1 0.019684147 0.010901377 -0.009365189 14 6 0.001841414 -0.015520303 0.015960390 15 1 0.001869699 0.000349798 -0.001587202 16 1 0.000765868 0.000558386 0.002559930 ------------------------------------------------------------------- Cartesian Forces: Max 0.027220296 RMS 0.011605676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080860076 RMS 0.020898784 Search for a saddle point. Step number 9 out of a maximum of 75 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 --- -0.41328 -0.01239 0.00781 0.00900 0.01293 Eigenvalues --- 0.01329 0.02040 0.02259 0.02969 0.04087 Eigenvalues --- 0.04456 0.04582 0.05646 0.06640 0.07101 Eigenvalues --- 0.08724 0.09284 0.09977 0.10520 0.11785 Eigenvalues --- 0.11986 0.12498 0.13337 0.13706 0.19661 Eigenvalues --- 0.27569 0.29522 0.30912 0.31308 0.31993 Eigenvalues --- 0.32798 0.33870 0.34978 0.35725 0.37004 Eigenvalues --- 0.37496 0.45989 0.49366 0.53540 0.80483 Eigenvalues --- 0.96466 2.04642 Eigenvectors required to have negative eigenvalues: A17 A20 D1 A19 D17 1 -0.42620 -0.40149 -0.30825 -0.28282 -0.25598 D19 R3 D4 D7 D5 1 -0.23753 0.23021 0.22009 0.13581 -0.13267 RFO step: Lambda0=2.569327021D-02 Lambda=-4.05630402D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.11385598 RMS(Int)= 0.00815542 Iteration 2 RMS(Cart)= 0.01251628 RMS(Int)= 0.00181798 Iteration 3 RMS(Cart)= 0.00007656 RMS(Int)= 0.00181732 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00181732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06117 0.00781 0.00000 0.01241 0.01243 2.07360 R2 2.09077 0.00905 0.00000 -0.01262 -0.01219 2.07858 R3 2.61889 0.02619 0.00000 -0.03089 -0.03089 2.58800 R4 4.23917 -0.04492 0.00000 0.04593 0.04355 4.28272 R5 4.33089 0.01569 0.00000 0.09009 0.08944 4.42033 R6 3.81508 0.01247 0.00000 0.12741 0.13048 3.94556 R7 2.08002 0.00047 0.00000 -0.00264 -0.00264 2.07738 R8 2.08100 0.00029 0.00000 -0.00105 -0.00105 2.07995 R9 2.07919 0.00008 0.00000 0.00635 0.00635 2.08554 R10 2.63833 -0.03051 0.00000 -0.00254 -0.00254 2.63579 R11 2.64705 -0.00104 0.00000 -0.00483 -0.00483 2.64222 R12 2.08004 -0.00022 0.00000 0.00071 0.00071 2.08075 R13 2.65448 0.00386 0.00000 -0.04402 -0.04402 2.61046 R14 2.06722 0.00174 0.00000 0.00989 0.00989 2.07711 R15 2.06158 -0.00798 0.00000 0.05736 0.05736 2.11894 R16 2.08594 -0.00196 0.00000 -0.01851 -0.01851 2.06743 R17 2.08543 -0.00193 0.00000 -0.00368 -0.00368 2.08175 A1 2.03570 -0.02215 0.00000 -0.03578 -0.03712 1.99858 A2 2.10347 0.01611 0.00000 0.03061 0.02776 2.13123 A3 2.09658 0.00333 0.00000 0.01741 0.02109 2.11767 A4 2.49533 -0.06803 0.00000 -0.13543 -0.13414 2.36120 A5 2.07406 0.00048 0.00000 0.04915 0.04503 2.11910 A6 2.07563 0.00047 0.00000 0.04180 0.03769 2.11332 A7 2.02654 -0.00194 0.00000 -0.02210 -0.02645 2.00008 A8 2.08547 0.00979 0.00000 -0.04333 -0.04398 2.04149 A9 2.08735 0.01676 0.00000 -0.01583 -0.01660 2.07075 A10 2.09932 -0.02818 0.00000 0.04894 0.04824 2.14757 A11 2.07084 0.01073 0.00000 0.00857 0.00810 2.07894 A12 2.12040 -0.01998 0.00000 -0.03236 -0.03285 2.08755 A13 2.08624 0.00801 0.00000 0.01815 0.01764 2.10388 A14 2.07872 -0.00372 0.00000 0.03799 0.03826 2.11698 A15 2.07654 0.00935 0.00000 0.05648 0.05648 2.13303 A16 2.07364 0.00070 0.00000 -0.09027 -0.09046 1.98318 A17 1.16681 -0.08086 0.00000 -0.03539 -0.03380 1.13301 A18 0.88890 -0.00611 0.00000 -0.03512 -0.03467 0.85422 A19 1.34254 -0.05730 0.00000 -0.05069 -0.04877 1.29376 A20 1.49538 -0.05712 0.00000 0.00832 0.00474 1.50011 A21 2.05892 0.00114 0.00000 0.06473 0.05989 2.11881 A22 2.09846 -0.00151 0.00000 0.00329 -0.00156 2.09690 A23 1.99884 0.00034 0.00000 0.01694 0.01178 2.01062 D1 2.72717 -0.00603 0.00000 0.12894 0.12935 2.85652 D2 0.08417 -0.00333 0.00000 -0.01399 -0.01439 0.06978 D3 -0.07755 0.00751 0.00000 0.09364 0.09204 0.01449 D4 -2.72056 0.01020 0.00000 -0.04929 -0.05170 -2.77226 D5 -1.57414 -0.00618 0.00000 0.06362 0.06602 -1.50812 D6 2.06604 -0.00348 0.00000 -0.07931 -0.07772 1.98832 D7 -0.34705 0.01118 0.00000 -0.03245 -0.03418 -0.38123 D8 0.08278 0.01001 0.00000 -0.00204 -0.00221 0.08057 D9 -2.94362 0.02192 0.00000 0.05336 0.05297 -2.89065 D10 3.06461 -0.00019 0.00000 -0.07697 -0.07659 2.98802 D11 0.03821 0.01173 0.00000 -0.02158 -0.02141 0.01680 D12 -2.34348 0.00341 0.00000 -0.17075 -0.17155 -2.51503 D13 0.44627 0.02334 0.00000 -0.17594 -0.17555 0.27073 D14 0.95805 0.01426 0.00000 -0.09323 -0.09363 0.86442 D15 -2.53539 0.03419 0.00000 -0.09842 -0.09762 -2.63301 D16 2.93949 -0.00451 0.00000 -0.01883 -0.01966 2.91982 D17 -0.75042 -0.00445 0.00000 0.15505 0.15575 -0.59466 D18 -0.08592 0.00735 0.00000 0.03770 0.03700 -0.04891 D19 2.50737 0.00741 0.00000 0.21158 0.21242 2.71978 D20 1.68394 -0.01116 0.00000 0.07234 0.07255 1.75649 D21 2.16117 -0.00617 0.00000 0.07935 0.07959 2.24076 D22 1.27366 -0.00821 0.00000 0.12218 0.12302 1.39668 D23 -1.80847 0.00781 0.00000 0.09307 0.09242 -1.71605 D24 -1.33123 0.01280 0.00000 0.10009 0.09946 -1.23177 D25 -2.21874 0.01075 0.00000 0.14291 0.14289 -2.07585 Item Value Threshold Converged? Maximum Force 0.080860 0.000450 NO RMS Force 0.020899 0.000300 NO Maximum Displacement 0.463169 0.001800 NO RMS Displacement 0.119565 0.001200 NO Predicted change in Energy=-1.189656D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609674 -1.338059 1.226495 2 1 0 1.180454 -2.065719 0.635911 3 1 0 1.157139 -0.914188 2.081174 4 6 0 -0.751782 -1.227733 1.127327 5 1 0 -1.341088 -0.700636 1.891100 6 1 0 -1.332968 -1.915036 0.493847 7 6 0 0.598411 1.230177 0.369889 8 1 0 1.000317 2.041593 1.000804 9 6 0 -0.780570 1.215330 0.160952 10 1 0 -1.391770 2.039777 0.559839 11 6 0 1.428174 0.148213 0.060337 12 1 0 1.380103 -0.345891 -0.920328 13 1 0 2.377733 -0.056279 0.620534 14 6 0 -1.380240 0.083751 -0.356911 15 1 0 -2.466885 -0.042470 -0.343246 16 1 0 -0.844845 -0.539470 -1.090740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097301 0.000000 3 H 1.099937 1.848067 0.000000 4 C 1.369513 2.162694 2.156876 0.000000 5 H 2.157192 3.130036 2.514532 1.099300 0.000000 6 H 2.154886 2.521940 3.118003 1.100664 1.851256 7 C 2.707349 3.357450 2.799817 2.904833 3.131098 8 H 3.409632 4.127422 3.150942 3.711382 3.714112 9 C 3.096443 3.851816 3.460754 2.627408 2.641689 10 H 3.982460 4.845330 4.187757 3.377611 3.047079 11 C 2.058853 2.300901 2.299117 2.789965 3.426521 12 H 2.487330 2.327993 3.062954 3.084716 3.928721 13 H 2.266315 2.339137 2.087900 3.379794 3.982357 14 C 2.913498 3.487560 3.657654 2.077959 2.381249 15 H 3.688882 4.284317 4.446488 2.551277 2.587065 16 H 2.850079 3.067996 3.769535 2.324262 3.027144 6 7 8 9 10 6 H 0.000000 7 C 3.692960 0.000000 8 H 4.621271 1.103621 0.000000 9 C 3.196116 1.394799 2.135327 0.000000 10 H 3.955801 2.156932 2.432393 1.101086 0.000000 11 C 3.474023 1.398204 2.156949 2.455078 3.432142 12 H 3.438439 2.181671 3.087890 2.876645 3.945325 13 H 4.152148 2.209927 2.538297 3.435562 4.313501 14 C 2.172826 2.399498 3.368025 1.381398 2.160233 15 H 2.343714 3.394736 4.262778 2.163316 2.511411 16 H 2.154382 2.710733 3.800141 2.156429 3.110636 11 12 13 14 15 11 C 0.000000 12 H 1.099160 0.000000 13 H 1.121295 1.858331 0.000000 14 C 2.839972 2.849829 3.885533 0.000000 15 H 3.920551 3.901846 4.939574 1.094036 0.000000 16 H 2.639034 2.239846 3.680618 1.101615 1.853852 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 -1.606579 -0.317518 -0.199417 2 1 0 -2.265250 -0.226010 0.673423 3 1 0 -1.913228 0.284260 -1.067571 4 6 0 -0.699984 -1.336450 -0.323628 5 1 0 -0.238651 -1.578107 -1.291737 6 1 0 -0.644873 -2.142347 0.424003 7 6 0 0.586930 1.267380 -0.279117 8 1 0 0.728007 2.002339 -1.090234 9 6 0 1.450299 0.172062 -0.260777 10 1 0 2.270818 0.124332 -0.993484 11 6 0 -0.581030 1.330518 0.486949 12 1 0 -0.571801 1.101509 1.561947 13 1 0 -1.479374 1.916499 0.159985 14 6 0 1.149254 -0.921115 0.528271 15 1 0 1.682894 -1.869529 0.415788 16 1 0 0.638124 -0.782211 1.494194 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4595285 3.9444325 2.5130646 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 142.9434026300 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.856448 -0.007194 -0.000715 -0.516183 Ang= -62.16 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) = 0.123940826954 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0058 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 0.017603475 0.012953813 -0.010304093 2 1 -0.002803955 -0.008615912 0.002199695 3 1 -0.003665310 -0.004854393 0.006951818 4 6 -0.027913686 -0.003356537 -0.005375251 5 1 0.001568583 -0.002129475 0.003833880 6 1 0.000607128 -0.011506563 0.006904411 7 6 0.006059128 0.000142149 0.004380022 8 1 0.001085499 -0.000564191 -0.000209913 9 6 0.012806313 0.005134495 -0.003294901 10 1 0.000389137 -0.000424158 0.000302610 11 6 0.001588020 -0.001597796 0.013018733 12 1 -0.004993659 -0.002420152 0.002147281 13 1 -0.001840924 0.018059668 -0.014091996 14 6 0.003480861 -0.004200132 -0.001809765 15 1 -0.003017580 0.001582175 -0.000537477 16 1 -0.000953032 0.001797010 -0.004115054 ------------------------------------------------------------------- Cartesian Forces: Max 0.027913686 RMS 0.007693049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049288557 RMS 0.011722650 Search for a saddle point. Step number 10 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45827 -0.00092 0.00785 0.01033 0.01289 Eigenvalues --- 0.01490 0.02196 0.02464 0.03103 0.04122 Eigenvalues --- 0.04499 0.05037 0.05736 0.06769 0.07174 Eigenvalues --- 0.08930 0.09368 0.09948 0.10573 0.11691 Eigenvalues --- 0.11998 0.12486 0.13295 0.13824 0.20744 Eigenvalues --- 0.27599 0.29611 0.30925 0.31610 0.32063 Eigenvalues --- 0.32834 0.34043 0.34979 0.35959 0.36934 Eigenvalues --- 0.37524 0.46799 0.49995 0.58564 0.80559 Eigenvalues --- 0.98612 2.10968 Eigenvectors required to have negative eigenvalues: A17 A20 D1 D17 D19 1 -0.40440 -0.38898 -0.31653 -0.27754 -0.27350 A19 R3 D4 R4 D5 1 -0.27121 0.22221 0.21162 -0.15258 -0.14335 RFO step: Lambda0=1.816081367D-04 Lambda=-2.31906416D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.10196895 RMS(Int)= 0.00689753 Iteration 2 RMS(Cart)= 0.00896736 RMS(Int)= 0.00154063 Iteration 3 RMS(Cart)= 0.00004501 RMS(Int)= 0.00154017 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00154017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07360 -0.00064 0.00000 0.00806 0.00964 2.08324 R2 2.07858 -0.00118 0.00000 -0.00097 -0.00077 2.07781 R3 2.58800 0.02383 0.00000 0.03916 0.03916 2.62717 R4 4.28272 0.02945 0.00000 0.06938 0.06871 4.35143 R5 4.42033 -0.00200 0.00000 0.13341 0.13218 4.55251 R6 3.94556 -0.00193 0.00000 0.17151 0.17268 4.11824 R7 2.07738 0.00080 0.00000 0.00092 0.00092 2.07829 R8 2.07995 0.00289 0.00000 0.00148 0.00148 2.08144 R9 2.08554 -0.00014 0.00000 -0.00399 -0.00399 2.08155 R10 2.63579 -0.01119 0.00000 -0.01140 -0.01140 2.62439 R11 2.64222 -0.01027 0.00000 -0.02367 -0.02367 2.61856 R12 2.08075 -0.00042 0.00000 -0.00234 -0.00234 2.07841 R13 2.61046 0.00331 0.00000 0.01886 0.01886 2.62933 R14 2.07711 -0.00061 0.00000 0.00322 0.00322 2.08033 R15 2.11894 -0.01896 0.00000 -0.04957 -0.04957 2.06937 R16 2.06743 0.00281 0.00000 0.00460 0.00460 2.07203 R17 2.08175 0.00126 0.00000 -0.00076 -0.00076 2.08100 A1 1.99858 0.01038 0.00000 -0.00969 -0.01570 1.98287 A2 2.13123 -0.00979 0.00000 0.00022 -0.00665 2.12458 A3 2.11767 -0.00488 0.00000 -0.04022 -0.04462 2.07305 A4 2.36120 0.04929 0.00000 0.06326 0.06355 2.42474 A5 2.11910 -0.00224 0.00000 -0.01462 -0.01481 2.10429 A6 2.11332 -0.00489 0.00000 -0.00419 -0.00438 2.10894 A7 2.00008 0.00388 0.00000 0.00885 0.00865 2.00874 A8 2.04149 0.00185 0.00000 0.03491 0.03491 2.07640 A9 2.07075 -0.00449 0.00000 0.02405 0.02407 2.09483 A10 2.14757 0.00377 0.00000 -0.05974 -0.05972 2.08784 A11 2.07894 -0.00245 0.00000 0.00889 0.00822 2.08716 A12 2.08755 0.00371 0.00000 -0.01357 -0.01420 2.07335 A13 2.10388 -0.00072 0.00000 -0.00502 -0.00562 2.09826 A14 2.11698 0.00847 0.00000 0.06325 0.06316 2.18013 A15 2.13303 -0.02370 0.00000 -0.03285 -0.03316 2.09986 A16 1.98318 0.01131 0.00000 -0.01581 -0.01626 1.96692 A17 1.13301 0.02778 0.00000 -0.05887 -0.05812 1.07489 A18 0.85422 0.00312 0.00000 -0.03345 -0.03348 0.82074 A19 1.29376 0.02608 0.00000 0.00252 0.00028 1.29405 A20 1.50011 0.01321 0.00000 -0.08918 -0.08867 1.41145 A21 2.11881 -0.00249 0.00000 -0.00614 -0.00621 2.11260 A22 2.09690 0.00018 0.00000 0.00209 0.00202 2.09892 A23 2.01062 0.00057 0.00000 0.01158 0.01150 2.02212 D1 2.85652 -0.01224 0.00000 -0.02654 -0.02559 2.83093 D2 0.06978 -0.00199 0.00000 0.00543 0.00634 0.07611 D3 0.01449 0.00362 0.00000 0.17867 0.17638 0.19087 D4 -2.77226 0.01386 0.00000 0.21064 0.20831 -2.56394 D5 -1.50812 0.00115 0.00000 0.10083 0.10223 -1.40588 D6 1.98832 0.01140 0.00000 0.13280 0.13416 2.12248 D7 -0.38123 0.00995 0.00000 0.06741 0.06806 -0.31316 D8 0.08057 -0.00585 0.00000 -0.05690 -0.05697 0.02359 D9 -2.89065 -0.00930 0.00000 0.00754 0.00766 -2.88299 D10 2.98802 -0.00092 0.00000 -0.05674 -0.05686 2.93116 D11 0.01680 -0.00438 0.00000 0.00770 0.00778 0.02458 D12 -2.51503 -0.00163 0.00000 -0.17822 -0.17873 -2.69376 D13 0.27073 -0.01283 0.00000 -0.13091 -0.13036 0.14037 D14 0.86442 -0.00746 0.00000 -0.17951 -0.18006 0.68436 D15 -2.63301 -0.01866 0.00000 -0.13219 -0.13168 -2.76470 D16 2.91982 0.00297 0.00000 0.08558 0.08573 3.00555 D17 -0.59466 -0.00238 0.00000 0.11176 0.11194 -0.48273 D18 -0.04891 -0.00038 0.00000 0.14960 0.14942 0.10051 D19 2.71978 -0.00573 0.00000 0.17578 0.17563 2.89542 D20 1.75649 0.01444 0.00000 0.03749 0.03909 1.79558 D21 2.24076 0.00867 0.00000 0.00799 0.00582 2.24658 D22 1.39668 0.00546 0.00000 0.01445 0.01613 1.41281 D23 -1.71605 0.00416 0.00000 0.09681 0.09767 -1.61838 D24 -1.23177 -0.00161 0.00000 0.06731 0.06440 -1.16737 D25 -2.07585 -0.00482 0.00000 0.07378 0.07471 -2.00114 Item Value Threshold Converged? Maximum Force 0.049289 0.000450 NO RMS Force 0.011723 0.000300 NO Maximum Displacement 0.336477 0.001800 NO RMS Displacement 0.102831 0.001200 NO Predicted change in Energy=-1.513581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594745 -1.291793 1.172786 2 1 0 1.179949 -2.082782 0.675634 3 1 0 1.102993 -0.847516 2.040696 4 6 0 -0.794682 -1.273297 1.129098 5 1 0 -1.368914 -0.671733 1.848756 6 1 0 -1.355494 -2.093092 0.653059 7 6 0 0.620005 1.259929 0.405224 8 1 0 1.040618 2.027942 1.073479 9 6 0 -0.750614 1.239774 0.182359 10 1 0 -1.388966 2.000103 0.655716 11 6 0 1.391886 0.173885 0.024671 12 1 0 1.250238 -0.406714 -0.899853 13 1 0 2.370548 0.002861 0.485247 14 6 0 -1.319214 0.108510 -0.394592 15 1 0 -2.407519 -0.000665 -0.471572 16 1 0 -0.723719 -0.532052 -1.063726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102401 0.000000 3 H 1.099530 1.842606 0.000000 4 C 1.390236 2.181757 2.147898 0.000000 5 H 2.167341 3.140697 2.485571 1.099786 0.000000 6 H 2.171550 2.535565 3.085637 1.101449 1.857454 7 C 2.664783 3.400055 2.710972 2.990412 3.125844 8 H 3.351016 4.132281 3.034413 3.777512 3.700695 9 C 3.033111 3.874244 3.353513 2.685848 2.610179 10 H 3.878021 4.823865 4.029511 3.360418 2.926167 11 C 2.025294 2.358224 2.278394 2.845202 3.415314 12 H 2.347097 2.301370 2.977048 3.008206 3.805922 13 H 2.302676 2.409083 2.179280 3.473011 4.037055 14 C 2.842668 3.491842 3.565347 2.122771 2.375681 15 H 3.658485 4.303629 4.399130 2.604416 2.629250 16 H 2.705094 3.009001 3.615775 2.315806 2.986359 6 7 8 9 10 6 H 0.000000 7 C 3.899586 0.000000 8 H 4.785502 1.101510 0.000000 9 C 3.419859 1.388766 2.150306 0.000000 10 H 4.093333 2.155590 2.465397 1.099846 0.000000 11 C 3.616926 1.385680 2.158915 2.398184 3.386211 12 H 3.470626 2.208646 3.140944 2.808115 3.895890 13 H 4.278385 2.156623 2.493127 3.370956 4.260514 14 C 2.438430 2.392915 3.377612 1.391380 2.164748 15 H 2.598038 3.394668 4.288599 2.170633 2.512230 16 H 2.404856 2.678545 3.772811 2.166291 3.132226 11 12 13 14 15 11 C 0.000000 12 H 1.100865 0.000000 13 H 1.095062 1.827936 0.000000 14 C 2.744106 2.668863 3.794684 0.000000 15 H 3.835649 3.705062 4.872930 1.096473 0.000000 16 H 2.481680 1.984709 3.501420 1.101215 1.862311 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 -1.542913 0.350160 -0.193171 2 1 0 -2.214712 0.702311 0.606806 3 1 0 -1.544275 0.993905 -1.084550 4 6 0 -1.222093 -0.994634 -0.339315 5 1 0 -0.803154 -1.370181 -1.284294 6 1 0 -1.689437 -1.759328 0.301014 7 6 0 1.051699 0.947333 -0.304730 8 1 0 1.433969 1.573537 -1.126353 9 6 0 1.395606 -0.397678 -0.268065 10 1 0 2.058696 -0.809926 -1.042677 11 6 0 0.030803 1.415667 0.506778 12 1 0 -0.148948 1.091729 1.543435 13 1 0 -0.489132 2.347018 0.258960 14 6 0 0.680232 -1.249794 0.567443 15 1 0 0.833343 -2.334990 0.533391 16 1 0 0.203646 -0.860398 1.480631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4896850 3.9338683 2.5474455 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 143.1235432291 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978800 0.000442 0.003209 0.204793 Ang= 23.64 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) = 0.117841836089 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 0.002899818 0.003815713 0.000194531 2 1 -0.004735348 -0.002749978 0.000837543 3 1 -0.000782756 -0.002071691 0.006051234 4 6 -0.006667121 0.006538881 -0.010793815 5 1 0.001403534 -0.003968912 0.004163988 6 1 0.001652337 0.001542396 -0.000318901 7 6 -0.003014737 0.005894766 0.002219296 8 1 0.001110725 0.000764237 -0.002041975 9 6 -0.002981015 -0.003416464 -0.000959865 10 1 -0.000209900 0.001966704 -0.003127587 11 6 0.005533844 -0.019848373 0.009631572 12 1 -0.002240421 0.005685038 -0.002782243 13 1 0.011911390 0.010187659 -0.005051843 14 6 0.000686294 -0.007210844 0.007803283 15 1 -0.000004736 0.000367530 0.000428325 16 1 -0.004561908 0.002503339 -0.006253541 ------------------------------------------------------------------- Cartesian Forces: Max 0.019848373 RMS 0.005482179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020575608 RMS 0.005849450 Search for a saddle point. Step number 11 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45646 -0.00398 0.00858 0.01203 0.01343 Eigenvalues --- 0.01865 0.02184 0.02837 0.03172 0.04345 Eigenvalues --- 0.04510 0.05209 0.05732 0.06926 0.07186 Eigenvalues --- 0.08793 0.09293 0.09912 0.10482 0.11613 Eigenvalues --- 0.11982 0.12437 0.13334 0.13844 0.20822 Eigenvalues --- 0.27468 0.29480 0.30931 0.31743 0.32231 Eigenvalues --- 0.32832 0.34110 0.34977 0.36095 0.36991 Eigenvalues --- 0.37575 0.47014 0.49986 0.60087 0.80472 Eigenvalues --- 1.00504 2.10818 Eigenvectors required to have negative eigenvalues: A17 A20 D1 A19 D17 1 -0.40809 -0.39882 -0.31328 -0.28064 -0.25695 D19 D4 R3 R4 D7 1 -0.24358 0.23861 0.22539 -0.14319 0.13981 RFO step: Lambda0=1.715249140D-03 Lambda=-1.02623141D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.368 Iteration 1 RMS(Cart)= 0.07423195 RMS(Int)= 0.00235886 Iteration 2 RMS(Cart)= 0.00256541 RMS(Int)= 0.00032601 Iteration 3 RMS(Cart)= 0.00000722 RMS(Int)= 0.00032600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08324 -0.00043 0.00000 -0.01502 -0.01506 2.06818 R2 2.07781 0.00516 0.00000 -0.00829 -0.00805 2.06976 R3 2.62717 0.00388 0.00000 -0.00747 -0.00747 2.61970 R4 4.35143 -0.00915 0.00000 0.16227 0.16223 4.51366 R5 4.55251 0.00518 0.00000 0.09359 0.09350 4.64601 R6 4.11824 0.00616 0.00000 0.18168 0.18172 4.29997 R7 2.07829 -0.00018 0.00000 -0.00083 -0.00083 2.07747 R8 2.08144 -0.00185 0.00000 -0.00339 -0.00339 2.07805 R9 2.08155 -0.00028 0.00000 0.00000 0.00000 2.08155 R10 2.62439 0.00740 0.00000 0.00502 0.00502 2.62940 R11 2.61856 0.00515 0.00000 0.00798 0.00798 2.62653 R12 2.07841 0.00014 0.00000 0.00448 0.00448 2.08288 R13 2.62933 0.00429 0.00000 -0.01348 -0.01348 2.61585 R14 2.08033 -0.00037 0.00000 0.00350 0.00350 2.08383 R15 2.06937 0.00093 0.00000 0.00833 0.00833 2.07770 R16 2.07203 -0.00006 0.00000 0.00092 0.00092 2.07295 R17 2.08100 -0.00012 0.00000 -0.00155 -0.00155 2.07944 A1 1.98287 -0.00400 0.00000 0.01236 0.01226 1.99513 A2 2.12458 0.00047 0.00000 -0.01351 -0.01395 2.11063 A3 2.07305 0.00325 0.00000 0.00911 0.00952 2.08257 A4 2.42474 -0.01453 0.00000 0.00247 0.00227 2.42701 A5 2.10429 -0.00226 0.00000 -0.00036 -0.00041 2.10388 A6 2.10894 -0.00028 0.00000 0.00554 0.00549 2.11443 A7 2.00874 0.00144 0.00000 0.00037 0.00032 2.00906 A8 2.07640 -0.00023 0.00000 -0.00873 -0.00886 2.06754 A9 2.09483 -0.00011 0.00000 -0.00364 -0.00379 2.09104 A10 2.08784 0.00002 0.00000 0.00600 0.00586 2.09370 A11 2.08716 -0.00467 0.00000 -0.02308 -0.02309 2.06406 A12 2.07335 0.00922 0.00000 0.03227 0.03226 2.10561 A13 2.09826 -0.00465 0.00000 -0.01190 -0.01191 2.08635 A14 2.18013 -0.01034 0.00000 -0.03290 -0.03290 2.14723 A15 2.09986 0.00945 0.00000 0.00694 0.00687 2.10673 A16 1.96692 0.00172 0.00000 0.02033 0.02021 1.98713 A17 1.07489 -0.02034 0.00000 -0.05549 -0.05467 1.02023 A18 0.82074 -0.00127 0.00000 -0.02673 -0.02605 0.79469 A19 1.29405 -0.02058 0.00000 -0.10456 -0.10376 1.19029 A20 1.41145 -0.01228 0.00000 -0.03381 -0.03560 1.37585 A21 2.11260 -0.00322 0.00000 -0.00278 -0.00288 2.10972 A22 2.09892 0.00384 0.00000 0.02547 0.02538 2.12430 A23 2.02212 -0.00227 0.00000 -0.01589 -0.01599 2.00613 D1 2.83093 -0.00266 0.00000 0.10119 0.10126 2.93219 D2 0.07611 0.00037 0.00000 0.08431 0.08437 0.16048 D3 0.19087 -0.00093 0.00000 0.07944 0.07956 0.27043 D4 -2.56394 0.00209 0.00000 0.06256 0.06267 -2.50128 D5 -1.40588 -0.00698 0.00000 0.03590 0.03573 -1.37016 D6 2.12248 -0.00395 0.00000 0.01902 0.01883 2.14132 D7 -0.31316 -0.00453 0.00000 -0.06690 -0.06774 -0.38090 D8 0.02359 0.00164 0.00000 -0.01765 -0.01766 0.00593 D9 -2.88299 0.00276 0.00000 -0.00322 -0.00326 -2.88625 D10 2.93116 0.00009 0.00000 -0.04860 -0.04856 2.88260 D11 0.02458 0.00121 0.00000 -0.03417 -0.03416 -0.00957 D12 -2.69376 0.00233 0.00000 -0.05325 -0.05343 -2.74719 D13 0.14037 0.00624 0.00000 -0.07280 -0.07264 0.06772 D14 0.68436 0.00391 0.00000 -0.02130 -0.02146 0.66290 D15 -2.76470 0.00782 0.00000 -0.04085 -0.04067 -2.80537 D16 3.00555 -0.00107 0.00000 0.00156 0.00154 3.00710 D17 -0.48273 -0.00708 0.00000 0.02152 0.02153 -0.46120 D18 0.10051 0.00004 0.00000 0.01757 0.01757 0.11808 D19 2.89542 -0.00597 0.00000 0.03753 0.03755 2.93297 D20 1.79558 -0.00348 0.00000 -0.02292 -0.02265 1.77293 D21 2.24658 0.00029 0.00000 0.00029 0.00008 2.24666 D22 1.41281 -0.00047 0.00000 0.02432 0.02462 1.43743 D23 -1.61838 -0.00226 0.00000 -0.04891 -0.04887 -1.66725 D24 -1.16737 0.00151 0.00000 -0.02570 -0.02615 -1.19352 D25 -2.00114 0.00075 0.00000 -0.00166 -0.00161 -2.00275 Item Value Threshold Converged? Maximum Force 0.020576 0.000450 NO RMS Force 0.005849 0.000300 NO Maximum Displacement 0.198624 0.001800 NO RMS Displacement 0.074199 0.001200 NO Predicted change in Energy=-3.388970D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.577307 -1.268323 1.184147 2 1 0 1.112150 -2.018502 0.593421 3 1 0 1.126299 -0.909919 2.061512 4 6 0 -0.807916 -1.214139 1.181274 5 1 0 -1.344446 -0.597924 1.916790 6 1 0 -1.407199 -2.007253 0.711093 7 6 0 0.620919 1.234287 0.411794 8 1 0 1.000704 1.989920 1.117557 9 6 0 -0.749091 1.176932 0.175506 10 1 0 -1.399799 1.894995 0.700711 11 6 0 1.436558 0.176773 0.026798 12 1 0 1.284937 -0.390243 -0.906735 13 1 0 2.435940 0.049383 0.467077 14 6 0 -1.311461 0.078592 -0.451811 15 1 0 -2.400376 -0.029617 -0.528445 16 1 0 -0.732667 -0.551601 -1.143708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094432 0.000000 3 H 1.095270 1.839686 0.000000 4 C 1.386286 2.163151 2.146756 0.000000 5 H 2.163177 3.131167 2.494568 1.099349 0.000000 6 H 2.169807 2.522120 3.073498 1.099654 1.855762 7 C 2.619445 3.294682 2.752200 2.937424 3.079719 8 H 3.286312 4.044080 3.052195 3.679832 3.582657 9 C 2.959047 3.721514 3.380689 2.594658 2.556683 10 H 3.761548 4.651543 4.012542 3.201247 2.774267 11 C 2.041096 2.290313 2.327492 2.881860 3.450537 12 H 2.375616 2.220709 3.017569 3.068977 3.863816 13 H 2.388526 2.458563 2.275444 3.553755 4.100243 14 C 2.838659 3.371083 3.638217 2.142820 2.463540 15 H 3.651570 4.189521 4.463211 2.619572 2.723441 16 H 2.765616 2.927928 3.722578 2.418710 3.121388 6 7 8 9 10 6 H 0.000000 7 C 3.835417 0.000000 8 H 4.684080 1.101508 0.000000 9 C 3.295298 1.391420 2.147137 0.000000 10 H 3.902269 2.145532 2.438275 1.102214 0.000000 11 C 3.650368 1.389901 2.160376 2.408214 3.383987 12 H 3.532660 2.195117 3.137471 2.786495 3.874791 13 H 4.365663 2.168261 2.499742 3.391284 4.263070 14 C 2.390034 2.411542 3.385587 1.384246 2.153006 15 H 2.536513 3.407305 4.284297 2.162880 2.493213 16 H 2.452387 2.727852 3.818014 2.174493 3.135727 11 12 13 14 15 11 C 0.000000 12 H 1.102715 0.000000 13 H 1.099472 1.845383 0.000000 14 C 2.791114 2.677320 3.858526 0.000000 15 H 3.882391 3.722189 4.938346 1.096959 0.000000 16 H 2.570244 2.037871 3.604980 1.100394 1.852639 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 -1.558542 -0.095682 -0.158523 2 1 0 -2.181209 0.049808 0.729678 3 1 0 -1.859605 0.504842 -1.023594 4 6 0 -0.874067 -1.283902 -0.362028 5 1 0 -0.413085 -1.503414 -1.335619 6 1 0 -1.053084 -2.160207 0.277724 7 6 0 0.719756 1.183462 -0.344643 8 1 0 0.880372 1.835525 -1.217762 9 6 0 1.396854 -0.030889 -0.290431 10 1 0 2.072309 -0.289407 -1.122179 11 6 0 -0.357170 1.416146 0.502655 12 1 0 -0.385341 1.067641 1.548472 13 1 0 -1.088730 2.205311 0.277098 14 6 0 1.016258 -1.011317 0.609593 15 1 0 1.461909 -2.012994 0.572746 16 1 0 0.507931 -0.764012 1.553686 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3470744 4.0433335 2.5942864 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 143.2037887018 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990153 0.004986 -0.011544 -0.139424 Ang= 16.09 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) = 0.117712934118 A.U. after 13 cycles NFock= 12 Conv=0.32D-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 0.000703240 -0.001578028 0.000608556 2 1 -0.001319567 -0.009843095 0.000734147 3 1 0.001171511 0.001702630 0.005021031 4 6 -0.004241205 0.001970024 -0.011155787 5 1 0.000922675 -0.002689305 0.002404881 6 1 0.001093669 0.000064175 -0.000490819 7 6 0.003712077 -0.001344055 0.000920489 8 1 0.001317545 0.001203831 -0.002368589 9 6 -0.003345000 0.003526814 -0.001925071 10 1 -0.000353948 0.002439403 -0.004022563 11 6 -0.001140554 -0.004480342 0.007896831 12 1 -0.000825692 0.004110060 -0.000221609 13 1 0.004675261 0.007433338 -0.004540262 14 6 -0.000173098 -0.004618178 0.008320343 15 1 -0.000440787 0.000450458 0.000679171 16 1 -0.001756129 0.001652270 -0.001860750 ------------------------------------------------------------------- Cartesian Forces: Max 0.011155787 RMS 0.003731221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015824142 RMS 0.004966177 Search for a saddle point. Step number 12 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45767 -0.01126 0.00877 0.01200 0.01367 Eigenvalues --- 0.01915 0.02191 0.02798 0.03484 0.04386 Eigenvalues --- 0.04562 0.05303 0.06214 0.06968 0.08334 Eigenvalues --- 0.08931 0.09528 0.10083 0.10535 0.11615 Eigenvalues --- 0.12064 0.12461 0.13469 0.14488 0.21109 Eigenvalues --- 0.28513 0.29619 0.30935 0.31863 0.32382 Eigenvalues --- 0.32835 0.34286 0.34988 0.36179 0.37240 Eigenvalues --- 0.38506 0.47776 0.50377 0.60093 0.80930 Eigenvalues --- 1.00695 2.12765 Eigenvectors required to have negative eigenvalues: A17 A20 D1 A19 D17 1 -0.40356 -0.39450 -0.32104 -0.27002 -0.25737 D19 D4 R3 R4 D7 1 -0.24552 0.23693 0.22608 -0.15240 0.14007 RFO step: Lambda0=3.945287380D-04 Lambda=-1.45782628D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.416 Iteration 1 RMS(Cart)= 0.05787536 RMS(Int)= 0.00194542 Iteration 2 RMS(Cart)= 0.00341803 RMS(Int)= 0.00027755 Iteration 3 RMS(Cart)= 0.00000482 RMS(Int)= 0.00027752 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06818 0.00129 0.00000 0.00401 0.00367 2.07184 R2 2.06976 0.00660 0.00000 -0.00257 -0.00293 2.06683 R3 2.61970 0.00222 0.00000 0.00062 0.00062 2.62032 R4 4.51366 -0.00246 0.00000 0.12566 0.12537 4.63903 R5 4.64601 0.00753 0.00000 0.13514 0.13520 4.78121 R6 4.29997 0.00234 0.00000 0.20981 0.21036 4.51033 R7 2.07747 -0.00035 0.00000 -0.00016 -0.00016 2.07731 R8 2.07805 -0.00043 0.00000 -0.00309 -0.00309 2.07495 R9 2.08155 -0.00024 0.00000 0.00290 0.00290 2.08445 R10 2.62940 0.00563 0.00000 0.00035 0.00035 2.62975 R11 2.62653 0.00306 0.00000 -0.00037 -0.00037 2.62616 R12 2.08288 -0.00012 0.00000 -0.00143 -0.00143 2.08145 R13 2.61585 -0.00028 0.00000 -0.00348 -0.00348 2.61236 R14 2.08383 -0.00181 0.00000 -0.00441 -0.00441 2.07942 R15 2.07770 0.00010 0.00000 0.00860 0.00860 2.08630 R16 2.07295 0.00035 0.00000 -0.00150 -0.00150 2.07145 R17 2.07944 -0.00070 0.00000 -0.00295 -0.00295 2.07649 A1 1.99513 -0.00128 0.00000 -0.00643 -0.00688 1.98825 A2 2.11063 0.00087 0.00000 0.01780 0.01750 2.12813 A3 2.08257 -0.00003 0.00000 -0.00875 -0.00789 2.07468 A4 2.42701 -0.00661 0.00000 -0.06710 -0.06695 2.36007 A5 2.10388 -0.00094 0.00000 -0.00888 -0.00889 2.09499 A6 2.11443 -0.00098 0.00000 -0.00553 -0.00555 2.10889 A7 2.00906 0.00119 0.00000 0.01207 0.01205 2.02111 A8 2.06754 -0.00697 0.00000 -0.00681 -0.00698 2.06056 A9 2.09104 -0.00517 0.00000 -0.01493 -0.01512 2.07592 A10 2.09370 0.01291 0.00000 0.02952 0.02934 2.12305 A11 2.06406 -0.00146 0.00000 0.01157 0.01141 2.07548 A12 2.10561 0.00475 0.00000 -0.01685 -0.01698 2.08862 A13 2.08635 -0.00369 0.00000 -0.00110 -0.00122 2.08512 A14 2.14723 -0.00003 0.00000 0.01906 0.01871 2.16595 A15 2.10673 -0.01104 0.00000 -0.05037 -0.05068 2.05606 A16 1.98713 0.01001 0.00000 0.01952 0.01923 2.00636 A17 1.02023 -0.00475 0.00000 -0.00916 -0.00892 1.01131 A18 0.79469 0.00023 0.00000 -0.03234 -0.03148 0.76321 A19 1.19029 0.00316 0.00000 -0.00957 -0.00924 1.18105 A20 1.37585 -0.00727 0.00000 -0.01632 -0.01664 1.35921 A21 2.10972 -0.00176 0.00000 0.00324 0.00301 2.11273 A22 2.12430 0.00134 0.00000 0.00888 0.00865 2.13295 A23 2.00613 -0.00016 0.00000 -0.00126 -0.00151 2.00462 D1 2.93219 -0.00363 0.00000 0.02396 0.02394 2.95613 D2 0.16048 -0.00155 0.00000 0.02895 0.02893 0.18941 D3 0.27043 -0.00223 0.00000 0.01956 0.01938 0.28981 D4 -2.50128 -0.00015 0.00000 0.02455 0.02436 -2.47691 D5 -1.37016 -0.00089 0.00000 -0.00613 -0.00592 -1.37608 D6 2.14132 0.00119 0.00000 -0.00114 -0.00093 2.14039 D7 -0.38090 0.01582 0.00000 0.01204 0.01155 -0.36935 D8 0.00593 0.00301 0.00000 -0.01717 -0.01727 -0.01134 D9 -2.88625 0.00541 0.00000 0.01168 0.01167 -2.87458 D10 2.88260 0.00541 0.00000 0.01312 0.01313 2.89573 D11 -0.00957 0.00780 0.00000 0.04197 0.04207 0.03250 D12 -2.74719 0.00856 0.00000 0.01744 0.01744 -2.72976 D13 0.06772 0.00632 0.00000 -0.02385 -0.02392 0.04380 D14 0.66290 0.00636 0.00000 -0.01461 -0.01454 0.64836 D15 -2.80537 0.00412 0.00000 -0.05591 -0.05590 -2.86127 D16 3.00710 -0.00140 0.00000 -0.03303 -0.03299 2.97411 D17 -0.46120 -0.00357 0.00000 0.00679 0.00689 -0.45431 D18 0.11808 0.00069 0.00000 -0.00557 -0.00566 0.11242 D19 2.93297 -0.00148 0.00000 0.03425 0.03422 2.96718 D20 1.77293 0.01001 0.00000 0.03075 0.03093 1.80386 D21 2.24666 0.00657 0.00000 0.01814 0.01848 2.26514 D22 1.43743 0.00333 0.00000 0.04823 0.04754 1.48497 D23 -1.66725 0.00660 0.00000 -0.00561 -0.00531 -1.67256 D24 -1.19352 0.00317 0.00000 -0.01822 -0.01776 -1.21128 D25 -2.00275 -0.00007 0.00000 0.01187 0.01130 -1.99144 Item Value Threshold Converged? Maximum Force 0.015824 0.000450 NO RMS Force 0.004966 0.000300 NO Maximum Displacement 0.139033 0.001800 NO RMS Displacement 0.060185 0.001200 NO Predicted change in Energy=-3.784051D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.593339 -1.320028 1.214081 2 1 0 1.169723 -2.065746 0.653978 3 1 0 1.094536 -0.958471 2.116466 4 6 0 -0.790447 -1.261471 1.147734 5 1 0 -1.348369 -0.623841 1.848118 6 1 0 -1.365676 -2.067382 0.673115 7 6 0 0.615375 1.238799 0.392473 8 1 0 1.017878 2.000083 1.081777 9 6 0 -0.756071 1.228880 0.156685 10 1 0 -1.390171 1.968568 0.670482 11 6 0 1.427529 0.175757 0.016133 12 1 0 1.291376 -0.408074 -0.906602 13 1 0 2.436352 0.115930 0.460618 14 6 0 -1.341249 0.123270 -0.431731 15 1 0 -2.431394 0.022713 -0.486957 16 1 0 -0.780873 -0.555627 -1.089387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096371 0.000000 3 H 1.093719 1.835915 0.000000 4 C 1.386613 2.175527 2.140890 0.000000 5 H 2.157987 3.137810 2.480276 1.099267 0.000000 6 H 2.165392 2.535472 3.060325 1.098019 1.861383 7 C 2.687586 3.360908 2.833680 2.966160 3.073210 8 H 3.349757 4.091093 3.135203 3.729896 3.615436 9 C 3.071796 3.848448 3.471310 2.680524 2.577661 10 H 3.878747 4.777973 4.102706 3.319728 2.847659 11 C 2.090054 2.344706 2.410136 2.874989 3.420692 12 H 2.411682 2.279931 3.079062 3.046731 3.821425 13 H 2.454868 2.530109 2.386764 3.575135 4.098357 14 C 2.921376 3.503646 3.687346 2.171543 2.399154 15 H 3.720953 4.316415 4.491404 2.648405 2.653969 16 H 2.789037 3.020696 3.735898 2.345850 2.992597 6 7 8 9 10 6 H 0.000000 7 C 3.864474 0.000000 8 H 4.732083 1.103043 0.000000 9 C 3.391706 1.391603 2.144165 0.000000 10 H 4.036026 2.152224 2.443124 1.101457 0.000000 11 C 3.642155 1.389706 2.152110 2.428360 3.403201 12 H 3.508381 2.203806 3.134912 2.828823 3.914884 13 H 4.389467 2.140428 2.438840 3.394495 4.256593 14 C 2.453618 2.398352 3.373220 1.382404 2.149975 15 H 2.617254 3.396331 4.274155 2.162365 2.492020 16 H 2.394537 2.713923 3.805406 2.176644 3.136868 11 12 13 14 15 11 C 0.000000 12 H 1.100380 0.000000 13 H 1.104024 1.858720 0.000000 14 C 2.805257 2.727370 3.881573 0.000000 15 H 3.894587 3.771034 4.959994 1.096165 0.000000 16 H 2.575681 2.085521 3.633736 1.098833 1.849762 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 -1.619836 0.103056 -0.182020 2 1 0 -2.248422 0.365439 0.677086 3 1 0 -1.823873 0.695821 -1.078245 4 6 0 -1.064847 -1.159423 -0.326341 5 1 0 -0.588441 -1.445881 -1.274691 6 1 0 -1.378219 -1.989230 0.320856 7 6 0 0.879880 1.080247 -0.322153 8 1 0 1.133736 1.731482 -1.175471 9 6 0 1.435780 -0.194924 -0.283746 10 1 0 2.096680 -0.512779 -1.105565 11 6 0 -0.172287 1.442255 0.510420 12 1 0 -0.277951 1.105994 1.552821 13 1 0 -0.741185 2.353265 0.254912 14 6 0 0.911497 -1.144426 0.573349 15 1 0 1.223881 -2.193472 0.514205 16 1 0 0.382671 -0.871344 1.497039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3847145 3.8708548 2.5018190 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 142.4860906281 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997942 -0.002097 0.001093 0.064076 Ang= -7.35 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) = 0.116298903129 A.U. after 14 cycles NFock= 13 Conv=0.20D-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 -0.011631406 -0.002371902 -0.000285501 2 1 -0.002455063 -0.006007470 -0.000225758 3 1 0.003112633 0.005873178 0.002298458 4 6 0.006744177 -0.001592595 -0.000086036 5 1 0.000172775 -0.003989491 0.003571248 6 1 -0.000040822 0.002405586 -0.003474993 7 6 0.013513907 -0.004911837 0.000022262 8 1 0.000746321 0.000679637 -0.001769170 9 6 -0.009366332 -0.009882153 -0.001780369 10 1 0.000313292 0.003096727 -0.004042214 11 6 0.001632053 0.008571871 0.009848897 12 1 -0.002543208 0.002178699 0.001725578 13 1 0.001137282 0.002079169 -0.005430648 14 6 0.000136226 0.000906913 0.002992889 15 1 -0.000819092 0.000423535 0.000772685 16 1 -0.000652742 0.002540133 -0.004137327 ------------------------------------------------------------------- Cartesian Forces: Max 0.013513907 RMS 0.004588003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011308493 RMS 0.003503809 Search for a saddle point. Step number 13 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45865 -0.00977 0.00879 0.01213 0.01426 Eigenvalues --- 0.01913 0.02303 0.03058 0.03361 0.04472 Eigenvalues --- 0.04527 0.05419 0.06244 0.07041 0.08359 Eigenvalues --- 0.09011 0.09545 0.10176 0.10757 0.11656 Eigenvalues --- 0.12131 0.12500 0.13476 0.15208 0.21203 Eigenvalues --- 0.28728 0.29972 0.30935 0.31931 0.32633 Eigenvalues --- 0.32844 0.34460 0.35001 0.36193 0.37283 Eigenvalues --- 0.40645 0.47786 0.50730 0.62056 0.81078 Eigenvalues --- 1.00816 2.12745 Eigenvectors required to have negative eigenvalues: A17 A20 D1 A19 D17 1 -0.39474 -0.38839 -0.32530 -0.26928 -0.25727 D19 D4 R3 R4 D7 1 -0.25276 0.22851 0.22462 -0.18393 0.13944 RFO step: Lambda0=4.636663169D-05 Lambda=-1.23155480D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.04525917 RMS(Int)= 0.00107349 Iteration 2 RMS(Cart)= 0.00224723 RMS(Int)= 0.00020823 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00020823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07184 0.00106 0.00000 -0.00079 -0.00111 2.07073 R2 2.06683 0.00471 0.00000 0.00563 0.00533 2.07215 R3 2.62032 -0.00700 0.00000 -0.00867 -0.00867 2.61165 R4 4.63903 0.00635 0.00000 0.14879 0.14875 4.78778 R5 4.78121 0.00266 0.00000 0.17460 0.17460 4.95581 R6 4.51033 -0.00110 0.00000 0.16624 0.16656 4.67689 R7 2.07731 -0.00013 0.00000 0.00025 0.00025 2.07756 R8 2.07495 -0.00024 0.00000 0.00026 0.00026 2.07521 R9 2.08445 -0.00036 0.00000 -0.00235 -0.00235 2.08209 R10 2.62975 0.01131 0.00000 0.00917 0.00917 2.63892 R11 2.62616 -0.00988 0.00000 -0.02278 -0.02278 2.60338 R12 2.08145 0.00001 0.00000 0.00235 0.00235 2.08380 R13 2.61236 -0.00237 0.00000 -0.00840 -0.00840 2.60397 R14 2.07942 -0.00229 0.00000 -0.00058 -0.00058 2.07883 R15 2.08630 -0.00397 0.00000 -0.02060 -0.02060 2.06570 R16 2.07145 0.00074 0.00000 -0.00062 -0.00062 2.07083 R17 2.07649 0.00057 0.00000 0.00217 0.00217 2.07867 A1 1.98825 0.00269 0.00000 0.00584 0.00556 1.99381 A2 2.12813 -0.00304 0.00000 -0.01414 -0.01435 2.11378 A3 2.07468 0.00038 0.00000 0.00838 0.00891 2.08360 A4 2.36007 0.00676 0.00000 -0.03039 -0.03042 2.32964 A5 2.09499 -0.00114 0.00000 -0.00091 -0.00091 2.09407 A6 2.10889 0.00098 0.00000 0.00348 0.00348 2.11237 A7 2.02111 -0.00007 0.00000 -0.00324 -0.00324 2.01787 A8 2.06056 0.00090 0.00000 0.01998 0.01987 2.08044 A9 2.07592 -0.00062 0.00000 0.00930 0.00918 2.08510 A10 2.12305 0.00020 0.00000 -0.02326 -0.02338 2.09967 A11 2.07548 -0.00398 0.00000 -0.01978 -0.02006 2.05542 A12 2.08862 0.00734 0.00000 0.02634 0.02610 2.11473 A13 2.08512 -0.00237 0.00000 0.00288 0.00268 2.08781 A14 2.16595 -0.00616 0.00000 -0.02154 -0.02153 2.14441 A15 2.05606 0.00579 0.00000 0.02389 0.02389 2.07994 A16 2.00636 -0.00011 0.00000 -0.00612 -0.00613 2.00023 A17 1.01131 0.00431 0.00000 -0.02582 -0.02576 0.98555 A18 0.76321 0.00164 0.00000 -0.02712 -0.02630 0.73690 A19 1.18105 0.00202 0.00000 -0.03865 -0.03840 1.14265 A20 1.35921 0.00459 0.00000 -0.02846 -0.02850 1.33072 A21 2.11273 -0.00120 0.00000 0.00668 0.00664 2.11937 A22 2.13295 -0.00025 0.00000 -0.01004 -0.01009 2.12286 A23 2.00462 0.00051 0.00000 0.00788 0.00783 2.01245 D1 2.95613 -0.00298 0.00000 -0.00264 -0.00274 2.95339 D2 0.18941 -0.00228 0.00000 0.00014 0.00004 0.18944 D3 0.28981 -0.00380 0.00000 -0.00455 -0.00464 0.28517 D4 -2.47691 -0.00310 0.00000 -0.00177 -0.00186 -2.47877 D5 -1.37608 -0.00279 0.00000 -0.01796 -0.01777 -1.39385 D6 2.14039 -0.00210 0.00000 -0.01519 -0.01500 2.12539 D7 -0.36935 -0.00194 0.00000 -0.00554 -0.00577 -0.37511 D8 -0.01134 -0.00011 0.00000 -0.01468 -0.01484 -0.02619 D9 -2.87458 -0.00367 0.00000 -0.05289 -0.05281 -2.92739 D10 2.89573 0.00218 0.00000 0.01612 0.01604 2.91177 D11 0.03250 -0.00138 0.00000 -0.02209 -0.02193 0.01057 D12 -2.72976 0.00059 0.00000 0.00937 0.00932 -2.72044 D13 0.04380 -0.00080 0.00000 -0.00344 -0.00345 0.04035 D14 0.64836 -0.00192 0.00000 -0.02304 -0.02303 0.62533 D15 -2.86127 -0.00331 0.00000 -0.03584 -0.03579 -2.89707 D16 2.97411 0.00130 0.00000 0.00564 0.00578 2.97989 D17 -0.45431 -0.00265 0.00000 0.02622 0.02637 -0.42794 D18 0.11242 -0.00204 0.00000 -0.02919 -0.02934 0.08307 D19 2.96718 -0.00599 0.00000 -0.00861 -0.00875 2.95843 D20 1.80386 0.00288 0.00000 0.03885 0.03884 1.84270 D21 2.26514 0.00298 0.00000 0.03297 0.03345 2.29859 D22 1.48497 0.00266 0.00000 0.05624 0.05580 1.54078 D23 -1.67256 0.00020 0.00000 0.02321 0.02318 -1.64938 D24 -1.21128 0.00030 0.00000 0.01733 0.01779 -1.19349 D25 -1.99144 -0.00002 0.00000 0.04060 0.04014 -1.95130 Item Value Threshold Converged? Maximum Force 0.011308 0.000450 NO RMS Force 0.003504 0.000300 NO Maximum Displacement 0.139904 0.001800 NO RMS Displacement 0.046588 0.001200 NO Predicted change in Energy=-3.030422D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574366 -1.340503 1.216875 2 1 0 1.109063 -2.081274 0.611816 3 1 0 1.106201 -1.032505 2.124995 4 6 0 -0.803365 -1.241556 1.171445 5 1 0 -1.334263 -0.621897 1.908226 6 1 0 -1.409753 -2.008057 0.670729 7 6 0 0.623340 1.255504 0.402359 8 1 0 1.019597 2.045489 1.060279 9 6 0 -0.750256 1.198429 0.157273 10 1 0 -1.392884 1.940974 0.658879 11 6 0 1.439564 0.209280 0.032064 12 1 0 1.275770 -0.381258 -0.881496 13 1 0 2.456932 0.160898 0.428978 14 6 0 -1.322116 0.098729 -0.444733 15 1 0 -2.409982 -0.018769 -0.504709 16 1 0 -0.740353 -0.570125 -1.095998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095782 0.000000 3 H 1.096537 1.841096 0.000000 4 C 1.382027 2.162335 2.144622 0.000000 5 H 2.153423 3.127348 2.484241 1.099398 0.000000 6 H 2.163477 2.520568 3.065390 1.098156 1.859714 7 C 2.721229 3.378444 2.904413 2.976960 3.102335 8 H 3.418728 4.152024 3.258093 3.760348 3.657133 9 C 3.053451 3.797385 3.506484 2.642895 2.592391 10 H 3.866462 4.737133 4.151686 3.277004 2.851774 11 C 2.134051 2.385788 2.456323 2.904108 3.450356 12 H 2.411489 2.268883 3.080887 3.045897 3.827889 13 H 2.533583 2.622502 2.474906 3.625972 4.144165 14 C 2.903270 3.432105 3.712131 2.162752 2.460867 15 H 3.690144 4.228975 4.506278 2.624103 2.709832 16 H 2.769721 2.936076 3.741438 2.365606 3.062805 6 7 8 9 10 6 H 0.000000 7 C 3.854390 0.000000 8 H 4.741806 1.101797 0.000000 9 C 3.313627 1.396457 2.159933 0.000000 10 H 3.949085 2.144955 2.447878 1.102702 0.000000 11 C 3.666481 1.377651 2.145988 2.406118 3.378523 12 H 3.502557 2.180123 3.118528 2.771143 3.858397 13 H 4.440052 2.135633 2.452786 3.381767 4.247659 14 C 2.385473 2.416712 3.396845 1.377961 2.148682 15 H 2.517812 3.412856 4.297948 2.162055 2.495800 16 H 2.374251 2.727207 3.819476 2.167619 3.132253 11 12 13 14 15 11 C 0.000000 12 H 1.100071 0.000000 13 H 1.093124 1.845649 0.000000 14 C 2.804716 2.677716 3.879232 0.000000 15 H 3.893473 3.722651 4.958921 1.095835 0.000000 16 H 2.575274 2.036280 3.616985 1.099982 1.855068 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 -1.570218 0.447840 -0.159181 2 1 0 -2.087224 0.799091 0.740855 3 1 0 -1.697060 1.097301 -1.033541 4 6 0 -1.291478 -0.892945 -0.345191 5 1 0 -0.935868 -1.249741 -1.322388 6 1 0 -1.730101 -1.658358 0.308796 7 6 0 1.113299 0.861850 -0.339238 8 1 0 1.540058 1.437818 -1.175954 9 6 0 1.323909 -0.517537 -0.284228 10 1 0 1.895049 -0.983131 -1.104577 11 6 0 0.192387 1.458184 0.493965 12 1 0 0.016468 1.122652 1.526741 13 1 0 -0.128233 2.482611 0.287389 14 6 0 0.613644 -1.313110 0.588335 15 1 0 0.663391 -2.406483 0.534358 16 1 0 0.174255 -0.907448 1.511556 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3621924 3.8727388 2.5033086 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 142.4659504585 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993361 0.000631 -0.003440 0.114982 Ang= 13.21 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) = 0.114693823897 A.U. after 12 cycles NFock= 11 Conv=0.87D-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 -0.012754463 -0.006132367 0.004190157 2 1 -0.000721163 -0.004162890 -0.000965463 3 1 0.002652180 0.006800080 -0.001123279 4 6 0.009050913 -0.006140954 0.003538322 5 1 -0.000158615 -0.002282040 0.001368626 6 1 -0.000128376 0.001316118 -0.002746933 7 6 0.008689550 -0.003511018 -0.000015845 8 1 -0.001021601 0.000444318 -0.000333627 9 6 -0.012671149 -0.001569760 -0.001454345 10 1 -0.000483364 0.001899210 -0.003543157 11 6 0.004237194 0.006055428 0.000669880 12 1 -0.001850911 -0.000414708 0.001516488 13 1 0.005733611 0.000348578 -0.000398059 14 6 0.002210922 0.004719212 0.002525881 15 1 -0.000866803 0.000983294 0.000103179 16 1 -0.001917924 0.001647497 -0.003331828 ------------------------------------------------------------------- Cartesian Forces: Max 0.012754463 RMS 0.004226191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019806147 RMS 0.006999191 Search for a saddle point. Step number 14 out of a maximum of 75 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 --- -0.46185 -0.00304 0.00873 0.01340 0.01431 Eigenvalues --- 0.01914 0.02273 0.03103 0.03276 0.04463 Eigenvalues --- 0.04973 0.05418 0.06420 0.07139 0.08355 Eigenvalues --- 0.09191 0.09548 0.10322 0.10752 0.11816 Eigenvalues --- 0.12174 0.12524 0.13515 0.15510 0.21717 Eigenvalues --- 0.28761 0.30057 0.30936 0.31984 0.32657 Eigenvalues --- 0.32862 0.34585 0.35001 0.36194 0.37282 Eigenvalues --- 0.40960 0.47945 0.50796 0.62014 0.81128 Eigenvalues --- 1.00833 2.14725 Eigenvectors required to have negative eigenvalues: A17 A20 D1 D17 R4 1 -0.37553 -0.36879 -0.32046 -0.26749 -0.25423 A19 D19 D4 R3 D7 1 -0.25063 -0.24528 0.22630 0.22590 0.14003 RFO step: Lambda0=1.607386649D-03 Lambda=-8.15381866D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.05647333 RMS(Int)= 0.00182468 Iteration 2 RMS(Cart)= 0.00350915 RMS(Int)= 0.00024264 Iteration 3 RMS(Cart)= 0.00000688 RMS(Int)= 0.00024261 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07073 0.00086 0.00000 -0.00071 -0.00112 2.06960 R2 2.07215 0.00052 0.00000 -0.00170 -0.00198 2.07017 R3 2.61165 -0.00932 0.00000 -0.00066 -0.00066 2.61099 R4 4.78778 0.01473 0.00000 0.12761 0.12749 4.91527 R5 4.95581 0.00018 0.00000 0.19211 0.19233 5.14814 R6 4.67689 -0.00419 0.00000 0.13622 0.13641 4.81330 R7 2.07756 -0.00029 0.00000 0.00079 0.00079 2.07835 R8 2.07521 0.00040 0.00000 0.00207 0.00207 2.07729 R9 2.08209 -0.00025 0.00000 0.00196 0.00196 2.08405 R10 2.63892 0.01419 0.00000 0.00054 0.00054 2.63946 R11 2.60338 0.00547 0.00000 0.01065 0.01065 2.61403 R12 2.08380 -0.00005 0.00000 0.00016 0.00016 2.08397 R13 2.60397 -0.00532 0.00000 -0.00731 -0.00731 2.59666 R14 2.07883 -0.00076 0.00000 -0.00757 -0.00757 2.07126 R15 2.06570 0.00528 0.00000 0.00701 0.00701 2.07271 R16 2.07083 0.00075 0.00000 0.00515 0.00515 2.07598 R17 2.07867 -0.00004 0.00000 0.00057 0.00057 2.07924 A1 1.99381 0.00621 0.00000 -0.01104 -0.01173 1.98208 A2 2.11378 -0.00387 0.00000 -0.01081 -0.01099 2.10279 A3 2.08360 -0.00217 0.00000 0.00352 0.00356 2.08716 A4 2.32964 0.01775 0.00000 -0.01451 -0.01443 2.31521 A5 2.09407 0.00010 0.00000 0.00174 0.00172 2.09580 A6 2.11237 0.00012 0.00000 0.00441 0.00439 2.11676 A7 2.01787 -0.00014 0.00000 -0.00264 -0.00266 2.01521 A8 2.08044 -0.00965 0.00000 -0.01512 -0.01531 2.06513 A9 2.08510 -0.00906 0.00000 -0.01302 -0.01320 2.07190 A10 2.09967 0.01981 0.00000 0.03414 0.03396 2.13363 A11 2.05542 -0.00420 0.00000 -0.00427 -0.00462 2.05080 A12 2.11473 0.00999 0.00000 0.00164 0.00132 2.11604 A13 2.08781 -0.00476 0.00000 0.01256 0.01225 2.10006 A14 2.14441 0.00236 0.00000 0.02916 0.02922 2.17364 A15 2.07994 -0.00851 0.00000 -0.06664 -0.06659 2.01335 A16 2.00023 0.00373 0.00000 0.03581 0.03585 2.03608 A17 0.98555 0.01978 0.00000 -0.04907 -0.04875 0.93680 A18 0.73690 0.00207 0.00000 -0.03044 -0.02978 0.70712 A19 1.14265 0.01743 0.00000 -0.05130 -0.05124 1.09141 A20 1.33072 0.01560 0.00000 -0.04976 -0.04974 1.28098 A21 2.11937 -0.00244 0.00000 -0.00918 -0.00946 2.10991 A22 2.12286 0.00199 0.00000 0.01144 0.01116 2.13402 A23 2.01245 -0.00037 0.00000 -0.01244 -0.01273 1.99972 D1 2.95339 -0.00138 0.00000 -0.07175 -0.07168 2.88170 D2 0.18944 -0.00161 0.00000 -0.08201 -0.08195 0.10749 D3 0.28517 -0.00343 0.00000 -0.02458 -0.02465 0.26052 D4 -2.47877 -0.00366 0.00000 -0.03484 -0.03492 -2.51369 D5 -1.39385 0.00008 0.00000 -0.03425 -0.03425 -1.42810 D6 2.12539 -0.00015 0.00000 -0.04452 -0.04452 2.08088 D7 -0.37511 0.00308 0.00000 -0.01802 -0.01818 -0.39329 D8 -0.02619 -0.00217 0.00000 -0.00334 -0.00344 -0.02962 D9 -2.92739 -0.00629 0.00000 -0.05161 -0.05151 -2.97889 D10 2.91177 0.00284 0.00000 0.02860 0.02850 2.94027 D11 0.01057 -0.00128 0.00000 -0.01967 -0.01957 -0.00900 D12 -2.72044 0.00032 0.00000 -0.00522 -0.00522 -2.72566 D13 0.04035 -0.00655 0.00000 -0.00366 -0.00362 0.03673 D14 0.62533 -0.00465 0.00000 -0.03702 -0.03705 0.58828 D15 -2.89707 -0.01151 0.00000 -0.03546 -0.03546 -2.93253 D16 2.97989 0.00246 0.00000 0.01957 0.01965 2.99954 D17 -0.42794 -0.00137 0.00000 -0.02891 -0.02875 -0.45669 D18 0.08307 -0.00186 0.00000 -0.02727 -0.02743 0.05564 D19 2.95843 -0.00568 0.00000 -0.07575 -0.07583 2.88259 D20 1.84270 0.00777 0.00000 0.00169 0.00164 1.84433 D21 2.29859 0.00368 0.00000 -0.00342 -0.00274 2.29584 D22 1.54078 0.00551 0.00000 0.01656 0.01598 1.55676 D23 -1.64938 0.00143 0.00000 0.00401 0.00393 -1.64546 D24 -1.19349 -0.00265 0.00000 -0.00111 -0.00046 -1.19395 D25 -1.95130 -0.00082 0.00000 0.01888 0.01827 -1.93303 Item Value Threshold Converged? Maximum Force 0.019806 0.000450 NO RMS Force 0.006999 0.000300 NO Maximum Displacement 0.158672 0.001800 NO RMS Displacement 0.057845 0.001200 NO Predicted change in Energy=-2.397494D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.583967 -1.344847 1.232418 2 1 0 1.140266 -2.114288 0.686592 3 1 0 1.083835 -1.009318 2.147648 4 6 0 -0.793448 -1.280980 1.144792 5 1 0 -1.364588 -0.680862 1.868151 6 1 0 -1.367916 -2.052510 0.612735 7 6 0 0.626049 1.239401 0.389078 8 1 0 1.038963 2.052853 1.008788 9 6 0 -0.753750 1.204444 0.175030 10 1 0 -1.364798 1.981384 0.664035 11 6 0 1.456182 0.194540 0.024906 12 1 0 1.300866 -0.446486 -0.850493 13 1 0 2.476932 0.244863 0.423125 14 6 0 -1.354984 0.123227 -0.422981 15 1 0 -2.449461 0.040933 -0.469699 16 1 0 -0.816256 -0.538996 -1.117142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095188 0.000000 3 H 1.095488 1.832711 0.000000 4 C 1.381676 2.154901 2.145626 0.000000 5 H 2.154506 3.118507 2.486117 1.099814 0.000000 6 H 2.166711 2.510029 3.074945 1.099252 1.859435 7 C 2.718701 3.405902 2.891172 2.989715 3.136512 8 H 3.435316 4.180806 3.267401 3.806661 3.740155 9 C 3.066992 3.855253 3.488364 2.668210 2.606560 10 H 3.896737 4.801082 4.140195 3.346728 2.921891 11 C 2.142092 2.422462 2.468593 2.914127 3.481469 12 H 2.378974 2.273760 3.058223 3.010596 3.814525 13 H 2.601049 2.724278 2.547091 3.680270 4.207416 14 C 2.941958 3.530425 3.720031 2.178309 2.428155 15 H 3.744232 4.343746 4.520809 2.663910 2.676467 16 H 2.851395 3.092407 3.806626 2.380631 3.038547 6 7 8 9 10 6 H 0.000000 7 C 3.855204 0.000000 8 H 4.775346 1.102834 0.000000 9 C 3.343132 1.396741 2.151458 0.000000 10 H 4.034221 2.142338 2.429409 1.102788 0.000000 11 C 3.656543 1.383284 2.143694 2.434388 3.399886 12 H 3.441328 2.198665 3.126054 2.828200 3.910769 13 H 4.482938 2.101436 2.383188 3.379298 4.222846 14 C 2.409711 2.414493 3.391813 1.374091 2.152776 15 H 2.593050 3.410658 4.289854 2.155195 2.495435 16 H 2.363795 2.740737 3.831331 2.170990 3.134614 11 12 13 14 15 11 C 0.000000 12 H 1.096066 0.000000 13 H 1.096832 1.866333 0.000000 14 C 2.847515 2.749705 3.926101 0.000000 15 H 3.939832 3.800991 5.010796 1.098561 0.000000 16 H 2.646946 2.135852 3.719132 1.100285 1.850098 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 -1.608218 0.323759 -0.183549 2 1 0 -2.212004 0.648746 0.670419 3 1 0 -1.754245 0.934784 -1.081000 4 6 0 -1.232194 -0.999453 -0.312949 5 1 0 -0.845156 -1.371184 -1.272954 6 1 0 -1.608838 -1.769747 0.374904 7 6 0 1.033869 0.950764 -0.316121 8 1 0 1.448743 1.579068 -1.121947 9 6 0 1.368888 -0.405021 -0.293824 10 1 0 2.012224 -0.784032 -1.105372 11 6 0 0.056221 1.483090 0.505041 12 1 0 -0.159898 1.133596 1.521165 13 1 0 -0.260049 2.503874 0.258033 14 6 0 0.743146 -1.279753 0.561405 15 1 0 0.913200 -2.362356 0.484671 16 1 0 0.295747 -0.953069 1.512057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3193878 3.8449421 2.4583861 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 142.0619271123 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999114 -0.000846 0.001047 -0.042070 Ang= -4.82 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) = 0.113696133393 A.U. after 12 cycles NFock= 11 Conv=0.96D-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 -0.016034316 -0.009673440 0.005858158 2 1 0.000773652 -0.002408659 -0.003268989 3 1 0.002666515 0.008037080 -0.000804583 4 6 0.009571364 -0.004992281 0.005189751 5 1 0.000122780 -0.002307867 0.001197629 6 1 0.000890238 0.002205145 -0.002574697 7 6 0.012678302 -0.006725002 -0.003732873 8 1 -0.000730331 -0.000222107 0.000426473 9 6 -0.008638594 -0.002041680 -0.003194500 10 1 -0.001040370 0.000208045 -0.002107440 11 6 -0.002308806 0.016949095 0.006425546 12 1 -0.002031772 0.000244732 0.000289380 13 1 0.004702395 -0.005185904 -0.002279673 14 6 -0.001099720 0.004775436 -0.002265205 15 1 0.000468643 -0.000197423 0.001429498 16 1 0.000010020 0.001334830 -0.000588474 ------------------------------------------------------------------- Cartesian Forces: Max 0.016949095 RMS 0.005358266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020266714 RMS 0.006085944 Search for a saddle point. Step number 15 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45647 0.00119 0.00915 0.01372 0.01466 Eigenvalues --- 0.01944 0.02506 0.03104 0.03275 0.04501 Eigenvalues --- 0.05170 0.05420 0.06584 0.07254 0.08404 Eigenvalues --- 0.09344 0.09644 0.10477 0.10861 0.11857 Eigenvalues --- 0.12302 0.12551 0.13538 0.15602 0.22118 Eigenvalues --- 0.28731 0.30054 0.30937 0.31995 0.32737 Eigenvalues --- 0.32863 0.34615 0.35001 0.36197 0.37290 Eigenvalues --- 0.41231 0.47967 0.50832 0.62641 0.81152 Eigenvalues --- 1.01091 2.14590 Eigenvectors required to have negative eigenvalues: A17 A20 D1 R4 D17 1 0.36261 0.35655 0.30875 0.27590 0.26464 A19 D19 D4 R3 D7 1 0.24227 0.23219 -0.23148 -0.22491 -0.14381 RFO step: Lambda0=1.822033187D-03 Lambda=-4.02554114D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05958589 RMS(Int)= 0.00237998 Iteration 2 RMS(Cart)= 0.00370984 RMS(Int)= 0.00039707 Iteration 3 RMS(Cart)= 0.00001140 RMS(Int)= 0.00039697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039697 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06960 0.00228 0.00000 0.01664 0.01667 2.08628 R2 2.07017 0.00089 0.00000 0.00712 0.00693 2.07710 R3 2.61099 -0.01103 0.00000 -0.00376 -0.00376 2.60723 R4 4.91527 0.01562 0.00000 0.16129 0.16121 5.07648 R5 5.14814 -0.00156 0.00000 0.13996 0.13976 5.28790 R6 4.81330 -0.00378 0.00000 0.15096 0.15133 4.96464 R7 2.07835 -0.00054 0.00000 -0.00194 -0.00194 2.07640 R8 2.07729 -0.00077 0.00000 0.00157 0.00157 2.07886 R9 2.08405 -0.00020 0.00000 -0.00251 -0.00251 2.08155 R10 2.63946 0.01110 0.00000 0.00329 0.00329 2.64275 R11 2.61403 -0.00580 0.00000 -0.01504 -0.01504 2.59899 R12 2.08397 -0.00021 0.00000 -0.00407 -0.00407 2.07989 R13 2.59666 -0.00376 0.00000 0.01909 0.01909 2.61575 R14 2.07126 -0.00009 0.00000 0.00893 0.00893 2.08019 R15 2.07271 0.00305 0.00000 -0.01320 -0.01320 2.05951 R16 2.07598 -0.00051 0.00000 -0.00108 -0.00108 2.07490 R17 2.07924 -0.00043 0.00000 -0.00148 -0.00148 2.07776 A1 1.98208 0.00684 0.00000 -0.00457 -0.00500 1.97708 A2 2.10279 -0.00356 0.00000 0.00234 0.00178 2.10457 A3 2.08716 -0.00213 0.00000 0.02081 0.02094 2.10810 A4 2.31521 0.01752 0.00000 -0.03133 -0.03128 2.28393 A5 2.09580 0.00016 0.00000 -0.00339 -0.00480 2.09099 A6 2.11676 -0.00030 0.00000 -0.03193 -0.03334 2.08342 A7 2.01521 0.00026 0.00000 0.00566 0.00410 2.01931 A8 2.06513 -0.00289 0.00000 0.00311 0.00305 2.06818 A9 2.07190 -0.00307 0.00000 0.02851 0.02846 2.10036 A10 2.13363 0.00651 0.00000 -0.02852 -0.02857 2.10506 A11 2.05080 -0.00081 0.00000 0.03432 0.03418 2.08498 A12 2.11604 0.00444 0.00000 -0.00812 -0.00820 2.10784 A13 2.10006 -0.00315 0.00000 -0.03029 -0.03032 2.06974 A14 2.17364 -0.00305 0.00000 -0.03443 -0.03459 2.13905 A15 2.01335 0.00180 0.00000 0.02345 0.02319 2.03655 A16 2.03608 -0.00084 0.00000 -0.00379 -0.00415 2.03193 A17 0.93680 0.02027 0.00000 -0.03204 -0.03206 0.90475 A18 0.70712 0.00259 0.00000 -0.01822 -0.01781 0.68931 A19 1.09141 0.01646 0.00000 -0.01754 -0.01781 1.07360 A20 1.28098 0.01741 0.00000 -0.05057 -0.05027 1.23071 A21 2.10991 -0.00022 0.00000 -0.01566 -0.01622 2.09369 A22 2.13402 -0.00064 0.00000 -0.01477 -0.01533 2.11869 A23 1.99972 0.00080 0.00000 0.01505 0.01445 2.01417 D1 2.88170 0.00019 0.00000 -0.12767 -0.12758 2.75412 D2 0.10749 -0.00024 0.00000 -0.03416 -0.03446 0.07303 D3 0.26052 -0.00428 0.00000 -0.16673 -0.16682 0.09370 D4 -2.51369 -0.00472 0.00000 -0.07322 -0.07370 -2.58739 D5 -1.42810 -0.00058 0.00000 -0.16839 -0.16780 -1.59589 D6 2.08088 -0.00102 0.00000 -0.07488 -0.07468 2.00620 D7 -0.39329 -0.00114 0.00000 0.06571 0.06580 -0.32749 D8 -0.02962 -0.00240 0.00000 -0.02061 -0.02077 -0.05039 D9 -2.97889 -0.00482 0.00000 0.00646 0.00674 -2.97215 D10 2.94027 0.00097 0.00000 0.00337 0.00309 2.94336 D11 -0.00900 -0.00144 0.00000 0.03044 0.03060 0.02160 D12 -2.72566 -0.00073 0.00000 0.01839 0.01823 -2.70743 D13 0.03673 -0.00714 0.00000 -0.02598 -0.02569 0.01103 D14 0.58828 -0.00414 0.00000 -0.00326 -0.00354 0.58473 D15 -2.93253 -0.01054 0.00000 -0.04762 -0.04746 -2.97999 D16 2.99954 0.00029 0.00000 -0.04964 -0.04949 2.95005 D17 -0.45669 0.00021 0.00000 -0.10664 -0.10632 -0.56301 D18 0.05564 -0.00249 0.00000 -0.02892 -0.02924 0.02641 D19 2.88259 -0.00256 0.00000 -0.08591 -0.08606 2.79654 D20 1.84433 0.00661 0.00000 0.06064 0.06087 1.90520 D21 2.29584 0.00343 0.00000 0.04990 0.05002 2.34586 D22 1.55676 0.00613 0.00000 0.05033 0.05036 1.60712 D23 -1.64546 0.00016 0.00000 0.01231 0.01229 -1.63317 D24 -1.19395 -0.00301 0.00000 0.00157 0.00144 -1.19251 D25 -1.93303 -0.00032 0.00000 0.00200 0.00178 -1.93125 Item Value Threshold Converged? Maximum Force 0.020267 0.000450 NO RMS Force 0.006086 0.000300 NO Maximum Displacement 0.173651 0.001800 NO RMS Displacement 0.060409 0.001200 NO Predicted change in Energy=-1.503544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542401 -1.360039 1.240917 2 1 0 1.097483 -2.138487 0.688885 3 1 0 1.056366 -1.023951 2.152524 4 6 0 -0.828922 -1.260911 1.126093 5 1 0 -1.408368 -0.761622 1.914942 6 1 0 -1.376125 -2.008440 0.532832 7 6 0 0.655781 1.273434 0.386882 8 1 0 1.061185 2.116242 0.968812 9 6 0 -0.724452 1.215556 0.169241 10 1 0 -1.376058 1.979432 0.620125 11 6 0 1.464698 0.217351 0.037797 12 1 0 1.260025 -0.422702 -0.834085 13 1 0 2.500400 0.262103 0.374079 14 6 0 -1.308346 0.086029 -0.377778 15 1 0 -2.401107 -0.021025 -0.377806 16 1 0 -0.773104 -0.539608 -1.106477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104009 0.000000 3 H 1.099155 1.840141 0.000000 4 C 1.379688 2.161557 2.159635 0.000000 5 H 2.148933 3.110991 2.490016 1.098786 0.000000 6 H 2.145355 2.481935 3.083769 1.100085 1.861672 7 C 2.770814 3.453623 2.925054 3.028809 3.276756 8 H 3.525295 4.264082 3.355892 3.873294 3.908447 9 C 3.063836 3.852153 3.481395 2.656947 2.724784 10 H 3.901017 4.804205 4.157552 3.324933 3.031661 11 C 2.187759 2.471586 2.485887 2.937744 3.568833 12 H 2.387303 2.299952 3.053327 2.984726 3.846081 13 H 2.686357 2.798234 2.627173 3.737578 4.324436 14 C 2.852464 3.445904 3.636805 2.075023 2.446443 15 H 3.616277 4.226299 4.400290 2.504155 2.605899 16 H 2.813169 3.046119 3.768638 2.346862 3.095452 6 7 8 9 10 6 H 0.000000 7 C 3.862724 0.000000 8 H 4.810775 1.101508 0.000000 9 C 3.309233 1.398485 2.153845 0.000000 10 H 3.988826 2.163609 2.465857 1.100633 0.000000 11 C 3.642729 1.375325 2.152997 2.409578 3.393217 12 H 3.366349 2.175488 3.120290 2.762010 3.851481 13 H 4.495332 2.103706 2.421339 3.369080 4.246962 14 C 2.284864 2.419180 3.398492 1.384195 2.141348 15 H 2.414470 3.406602 4.285879 2.153965 2.459354 16 H 2.282199 2.749355 3.837314 2.170351 3.112920 11 12 13 14 15 11 C 0.000000 12 H 1.100790 0.000000 13 H 1.089848 1.862028 0.000000 14 C 2.807084 2.657734 3.886237 0.000000 15 H 3.895381 3.711256 4.966917 1.097992 0.000000 16 H 2.624901 2.054623 3.681116 1.099503 1.857493 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 -1.342221 0.941001 -0.200115 2 1 0 -1.757673 1.500558 0.656116 3 1 0 -1.203839 1.560156 -1.097689 4 6 0 -1.527610 -0.422199 -0.304302 5 1 0 -1.449680 -0.910566 -1.285503 6 1 0 -2.153132 -0.939932 0.437899 7 6 0 1.378672 0.430480 -0.316402 8 1 0 2.063145 0.792809 -1.099685 9 6 0 1.079207 -0.934822 -0.271311 10 1 0 1.491208 -1.605084 -1.040983 11 6 0 0.701313 1.322748 0.481446 12 1 0 0.341072 1.061990 1.488406 13 1 0 0.872524 2.381295 0.286682 14 6 0 0.078947 -1.413425 0.557189 15 1 0 -0.269027 -2.449746 0.454523 16 1 0 -0.144439 -0.934177 1.521205 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4099234 3.8243590 2.4633253 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 142.2414438114 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976069 0.005659 0.003494 0.217359 Ang= 25.12 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) = 0.113992300928 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 0.003862278 -0.003868115 0.001658823 2 1 -0.002071314 0.003236312 -0.001072357 3 1 -0.000108751 0.004993528 -0.002133150 4 6 0.003295952 -0.006294224 0.001368053 5 1 -0.000779302 0.001140073 -0.000678582 6 1 -0.001502992 -0.002580386 0.001128311 7 6 -0.005289108 0.001955768 -0.002202687 8 1 0.000077467 -0.000641476 0.000818928 9 6 -0.005426941 -0.003530434 0.000099446 10 1 0.001200344 0.002375904 -0.000718946 11 6 0.000611855 0.001547338 0.000082037 12 1 0.000370779 0.000011174 0.002267961 13 1 0.007332375 -0.005983226 0.001364355 14 6 0.000210067 0.005885501 0.002461259 15 1 -0.001153221 0.001114452 -0.001983921 16 1 -0.000629487 0.000637810 -0.002459529 ------------------------------------------------------------------- Cartesian Forces: Max 0.007332375 RMS 0.002827700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022588002 RMS 0.007037782 Search for a saddle point. Step number 16 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.44680 -0.00196 0.01008 0.01384 0.01555 Eigenvalues --- 0.01975 0.02497 0.03149 0.03214 0.04546 Eigenvalues --- 0.05158 0.05397 0.06616 0.07561 0.08485 Eigenvalues --- 0.09412 0.09567 0.10594 0.11021 0.11866 Eigenvalues --- 0.12375 0.12605 0.13560 0.15635 0.22815 Eigenvalues --- 0.28650 0.30104 0.30937 0.31985 0.32693 Eigenvalues --- 0.32867 0.34641 0.35001 0.36200 0.37296 Eigenvalues --- 0.41390 0.47997 0.50812 0.62458 0.81144 Eigenvalues --- 1.01059 2.15580 Eigenvectors required to have negative eigenvalues: A17 A20 R4 D1 D4 1 -0.35331 -0.34512 -0.31451 -0.28422 0.25092 D17 A19 R3 D19 R6 1 -0.24504 -0.24094 0.22574 -0.21946 -0.17731 RFO step: Lambda0=1.025855396D-03 Lambda=-5.01170034D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.13482553 RMS(Int)= 0.01057911 Iteration 2 RMS(Cart)= 0.01855564 RMS(Int)= 0.00118240 Iteration 3 RMS(Cart)= 0.00022197 RMS(Int)= 0.00117711 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00117711 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08628 -0.00315 0.00000 0.01360 0.01540 2.10167 R2 2.07710 -0.00149 0.00000 -0.00578 -0.00507 2.07204 R3 2.60723 -0.00171 0.00000 0.01288 0.01288 2.62011 R4 5.07648 0.01020 0.00000 0.14340 0.14323 5.21971 R5 5.28790 -0.00334 0.00000 0.00223 0.00150 5.28939 R6 4.96464 -0.00605 0.00000 0.18054 0.18045 5.14509 R7 2.07640 0.00044 0.00000 0.00176 0.00176 2.07816 R8 2.07886 0.00189 0.00000 0.00798 0.00798 2.08684 R9 2.08155 -0.00003 0.00000 0.00205 0.00205 2.08360 R10 2.64275 0.00586 0.00000 -0.01257 -0.01257 2.63018 R11 2.59899 0.01145 0.00000 0.02703 0.02703 2.62602 R12 2.07989 0.00064 0.00000 0.00365 0.00365 2.08355 R13 2.61575 -0.00479 0.00000 -0.00446 -0.00446 2.61129 R14 2.08019 -0.00187 0.00000 -0.00724 -0.00724 2.07295 R15 2.05951 0.00965 0.00000 0.04245 0.04245 2.10197 R16 2.07490 0.00104 0.00000 0.00188 0.00188 2.07679 R17 2.07776 0.00096 0.00000 0.00683 0.00683 2.08459 A1 1.97708 0.00807 0.00000 0.00583 0.00641 1.98349 A2 2.10457 -0.00459 0.00000 0.02175 0.02076 2.12533 A3 2.10810 -0.00435 0.00000 -0.00938 -0.00982 2.09828 A4 2.28393 0.01807 0.00000 0.00674 0.00686 2.29079 A5 2.09099 0.00086 0.00000 -0.00108 -0.00234 2.08865 A6 2.08342 -0.00012 0.00000 -0.02463 -0.02590 2.05751 A7 2.01931 -0.00089 0.00000 -0.01151 -0.01299 2.00633 A8 2.06818 -0.00997 0.00000 -0.02378 -0.02381 2.04437 A9 2.10036 -0.01203 0.00000 -0.00983 -0.00986 2.09050 A10 2.10506 0.02259 0.00000 0.03137 0.03134 2.13640 A11 2.08498 -0.00749 0.00000 -0.02193 -0.02350 2.06148 A12 2.10784 0.01145 0.00000 0.00430 0.00283 2.11067 A13 2.06974 -0.00293 0.00000 0.03661 0.03526 2.10500 A14 2.13905 0.00592 0.00000 0.04094 0.03971 2.17876 A15 2.03655 -0.01102 0.00000 -0.03945 -0.04004 1.99651 A16 2.03193 0.00231 0.00000 -0.02447 -0.02468 2.00725 A17 0.90475 0.01726 0.00000 -0.07537 -0.07469 0.83006 A18 0.68931 0.00173 0.00000 -0.00700 -0.00708 0.68223 A19 1.07360 0.01688 0.00000 -0.01477 -0.01776 1.05584 A20 1.23071 0.01199 0.00000 -0.12619 -0.12674 1.10397 A21 2.09369 -0.00084 0.00000 0.00603 0.00501 2.09870 A22 2.11869 0.00007 0.00000 -0.02145 -0.02248 2.09621 A23 2.01417 -0.00049 0.00000 -0.01156 -0.01270 2.00147 D1 2.75412 0.00006 0.00000 -0.14418 -0.14385 2.61027 D2 0.07303 0.00064 0.00000 -0.05102 -0.05113 0.02190 D3 0.09370 0.00003 0.00000 -0.18976 -0.18983 -0.09613 D4 -2.58739 0.00060 0.00000 -0.09660 -0.09711 -2.68450 D5 -1.59589 0.00247 0.00000 -0.22235 -0.22196 -1.81785 D6 2.00620 0.00305 0.00000 -0.12919 -0.12923 1.87697 D7 -0.32749 0.00809 0.00000 0.19234 0.19219 -0.13530 D8 -0.05039 -0.00172 0.00000 0.04518 0.04436 -0.00603 D9 -2.97215 -0.00673 0.00000 -0.05915 -0.05838 -3.03053 D10 2.94336 0.00170 0.00000 0.02707 0.02630 2.96966 D11 0.02160 -0.00331 0.00000 -0.07726 -0.07644 -0.05484 D12 -2.70743 -0.00079 0.00000 -0.00284 -0.00211 -2.70953 D13 0.01103 -0.00790 0.00000 -0.07094 -0.07171 -0.06068 D14 0.58473 -0.00452 0.00000 0.01669 0.01746 0.60220 D15 -2.97999 -0.01163 0.00000 -0.05141 -0.05214 -3.03213 D16 2.95005 0.00421 0.00000 0.06556 0.06620 3.01625 D17 -0.56301 0.00012 0.00000 -0.02195 -0.02089 -0.58390 D18 0.02641 -0.00018 0.00000 -0.03069 -0.03175 -0.00534 D19 2.79654 -0.00427 0.00000 -0.11820 -0.11884 2.67770 D20 1.90520 0.00708 0.00000 0.00030 0.00142 1.90662 D21 2.34586 0.00136 0.00000 -0.01963 -0.02422 2.32164 D22 1.60712 0.00321 0.00000 -0.06329 -0.06181 1.54531 D23 -1.63317 0.00157 0.00000 -0.04701 -0.04457 -1.67774 D24 -1.19251 -0.00415 0.00000 -0.06695 -0.07021 -1.26272 D25 -1.93125 -0.00230 0.00000 -0.11060 -0.10779 -2.03905 Item Value Threshold Converged? Maximum Force 0.022588 0.000450 NO RMS Force 0.007038 0.000300 NO Maximum Displacement 0.396743 0.001800 NO RMS Displacement 0.141670 0.001200 NO Predicted change in Energy=-2.725775D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.534227 -1.328061 1.287431 2 1 0 1.215205 -2.111893 0.888969 3 1 0 0.925973 -0.814004 2.173172 4 6 0 -0.829932 -1.351909 1.040658 5 1 0 -1.524786 -0.932365 1.782637 6 1 0 -1.232943 -2.191773 0.447611 7 6 0 0.672256 1.245137 0.366439 8 1 0 1.116164 2.091618 0.916103 9 6 0 -0.713308 1.230037 0.235360 10 1 0 -1.287150 2.054870 0.689244 11 6 0 1.465915 0.161675 0.009675 12 1 0 1.260539 -0.516738 -0.827519 13 1 0 2.541281 0.274285 0.270725 14 6 0 -1.362235 0.145014 -0.322386 15 1 0 -2.459920 0.092163 -0.313958 16 1 0 -0.879424 -0.434698 -1.127179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112157 0.000000 3 H 1.096475 1.848607 0.000000 4 C 1.386505 2.187046 2.157575 0.000000 5 H 2.154377 3.114077 2.484501 1.099714 0.000000 6 H 2.138735 2.488897 3.088159 1.104307 1.858380 7 C 2.736536 3.440564 2.751131 3.075026 3.402076 8 H 3.488659 4.204765 3.171598 3.957357 4.107307 9 C 3.034314 3.913421 3.258905 2.707129 2.780026 10 H 3.888376 4.864522 3.915405 3.455239 3.189914 11 C 2.172560 2.450535 2.433970 2.936796 3.644806 12 H 2.378821 2.343695 3.033884 2.925349 3.839752 13 H 2.762149 2.799026 2.722664 3.821305 4.502752 14 C 2.891026 3.633759 3.519009 2.093326 2.370293 15 H 3.680543 4.451004 4.297816 2.564603 2.513930 16 H 2.937150 3.356383 3.780958 2.354409 3.021787 6 7 8 9 10 6 H 0.000000 7 C 3.930486 0.000000 8 H 4.907670 1.102595 0.000000 9 C 3.467543 1.391832 2.133706 0.000000 10 H 4.253857 2.144561 2.414277 1.102567 0.000000 11 C 3.607539 1.389628 2.160699 2.437488 3.409599 12 H 3.263304 2.208125 3.140793 2.842008 3.924851 13 H 4.511928 2.108310 2.397952 3.392206 4.242938 14 C 2.463775 2.413276 3.386086 1.381833 2.162540 15 H 2.702188 3.406290 4.277761 2.155727 2.496802 16 H 2.385844 2.731382 3.813088 2.157649 3.108629 11 12 13 14 15 11 C 0.000000 12 H 1.096958 0.000000 13 H 1.112313 1.863372 0.000000 14 C 2.847626 2.751730 3.950434 0.000000 15 H 3.939765 3.804776 5.038554 1.098989 0.000000 16 H 2.673707 2.162399 3.762713 1.103116 1.853882 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 -1.299540 0.956841 -0.290412 2 1 0 -1.736933 1.690677 0.421674 3 1 0 -0.995468 1.399297 -1.246461 4 6 0 -1.580206 -0.398361 -0.206442 5 1 0 -1.585176 -1.010877 -1.119771 6 1 0 -2.275275 -0.733917 0.583353 7 6 0 1.383518 0.418769 -0.272959 8 1 0 2.107671 0.784351 -1.019730 9 6 0 1.071012 -0.937203 -0.302590 10 1 0 1.555729 -1.565490 -1.068069 11 6 0 0.684752 1.327062 0.513041 12 1 0 0.259988 1.105052 1.499754 13 1 0 0.972578 2.389543 0.353258 14 6 0 0.079280 -1.455447 0.508183 15 1 0 -0.239671 -2.500843 0.393326 16 1 0 -0.096347 -1.027762 1.509734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3591577 3.8083284 2.4247096 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 141.7938241710 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.003115 0.003427 0.006704 Ang= 0.93 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) = 0.114800623783 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 0.005908314 -0.000943137 -0.003608382 2 1 -0.007125383 0.006595966 -0.000087942 3 1 0.000141412 0.001810082 0.001289546 4 6 0.005400755 -0.006004502 0.002380851 5 1 -0.000190170 0.001164674 -0.000306257 6 1 -0.001185096 0.004833533 -0.002063961 7 6 0.005040072 -0.008446407 -0.002297159 8 1 0.002113389 -0.001114120 0.000165647 9 6 -0.003069997 0.002095062 -0.003044609 10 1 -0.001014840 -0.001816900 0.000489724 11 6 0.003571237 0.015240131 0.005758157 12 1 -0.002979703 0.001227038 0.000861786 13 1 -0.006182600 -0.009383750 0.000470253 14 6 0.000017598 -0.004031776 -0.001939809 15 1 0.000218613 -0.000732339 0.001171346 16 1 -0.000663601 -0.000493554 0.000760808 ------------------------------------------------------------------- Cartesian Forces: Max 0.015240131 RMS 0.004143053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021865963 RMS 0.005312208 Search for a saddle point. Step number 17 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45041 -0.00349 0.00995 0.01396 0.01547 Eigenvalues --- 0.02030 0.02504 0.03175 0.03210 0.04597 Eigenvalues --- 0.05066 0.05433 0.06732 0.07676 0.08445 Eigenvalues --- 0.09441 0.09505 0.10567 0.11360 0.11938 Eigenvalues --- 0.12476 0.12614 0.13592 0.15702 0.24277 Eigenvalues --- 0.28619 0.30059 0.30938 0.31968 0.32714 Eigenvalues --- 0.32898 0.34775 0.35001 0.36220 0.37303 Eigenvalues --- 0.42015 0.47973 0.50851 0.62427 0.81106 Eigenvalues --- 1.00983 2.16190 Eigenvectors required to have negative eigenvalues: A17 A20 R4 D1 A19 1 0.35499 0.34936 0.30000 0.29421 0.25111 D17 D4 D19 R3 R6 1 0.24576 -0.24094 0.22650 -0.22538 0.15846 RFO step: Lambda0=1.315153994D-04 Lambda=-4.60298137D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.698 Iteration 1 RMS(Cart)= 0.07033418 RMS(Int)= 0.00570581 Iteration 2 RMS(Cart)= 0.00783895 RMS(Int)= 0.00047003 Iteration 3 RMS(Cart)= 0.00004536 RMS(Int)= 0.00046817 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00046817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10167 -0.00779 0.00000 -0.01712 -0.01630 2.08537 R2 2.07204 0.00220 0.00000 0.00146 0.00223 2.07427 R3 2.62011 -0.00396 0.00000 -0.00127 -0.00127 2.61885 R4 5.21971 -0.00744 0.00000 0.10125 0.10165 5.32136 R5 5.28939 -0.00108 0.00000 -0.02712 -0.02766 5.26173 R6 5.14509 0.00061 0.00000 0.21614 0.21565 5.36074 R7 2.07816 0.00036 0.00000 0.00469 0.00469 2.08285 R8 2.08684 -0.00214 0.00000 -0.00157 -0.00157 2.08527 R9 2.08360 0.00008 0.00000 0.00138 0.00138 2.08498 R10 2.63018 0.00479 0.00000 0.00369 0.00369 2.63387 R11 2.62602 -0.01405 0.00000 -0.02267 -0.02267 2.60335 R12 2.08355 -0.00063 0.00000 -0.00412 -0.00412 2.07943 R13 2.61129 0.00433 0.00000 0.01700 0.01700 2.62829 R14 2.07295 -0.00086 0.00000 0.00670 0.00670 2.07965 R15 2.10197 -0.00377 0.00000 0.00120 0.00120 2.10317 R16 2.07679 -0.00017 0.00000 -0.00107 -0.00107 2.07572 R17 2.08459 -0.00059 0.00000 0.00042 0.00042 2.08501 A1 1.98349 0.00142 0.00000 0.06207 0.06286 2.04635 A2 2.12533 -0.00255 0.00000 -0.03834 -0.03864 2.08669 A3 2.09828 0.00146 0.00000 -0.01786 -0.01841 2.07987 A4 2.29079 -0.00683 0.00000 0.01784 0.01737 2.30816 A5 2.08865 -0.00109 0.00000 0.00584 0.00556 2.09422 A6 2.05751 0.00458 0.00000 0.03469 0.03441 2.09192 A7 2.00633 -0.00140 0.00000 -0.02232 -0.02264 1.98369 A8 2.04437 0.00873 0.00000 0.01328 0.01313 2.05750 A9 2.09050 0.00430 0.00000 -0.00511 -0.00523 2.08526 A10 2.13640 -0.01335 0.00000 -0.01248 -0.01261 2.12378 A11 2.06148 0.00359 0.00000 0.01739 0.01737 2.07885 A12 2.11067 -0.00419 0.00000 -0.00603 -0.00604 2.10463 A13 2.10500 0.00031 0.00000 -0.01212 -0.01213 2.09288 A14 2.17876 -0.01267 0.00000 -0.05533 -0.05527 2.12350 A15 1.99651 0.02187 0.00000 0.08613 0.08609 2.08260 A16 2.00725 -0.00616 0.00000 -0.05413 -0.05424 1.95301 A17 0.83006 -0.00684 0.00000 -0.03412 -0.03399 0.79607 A18 0.68223 -0.00058 0.00000 0.00070 -0.00069 0.68153 A19 1.05584 -0.01038 0.00000 -0.01623 -0.01748 1.03836 A20 1.10397 -0.00268 0.00000 -0.07447 -0.07461 1.02937 A21 2.09870 -0.00014 0.00000 -0.00026 -0.00031 2.09839 A22 2.09621 0.00131 0.00000 -0.00988 -0.00992 2.08629 A23 2.00147 -0.00038 0.00000 0.00399 0.00394 2.00541 D1 2.61027 0.00233 0.00000 -0.09169 -0.09188 2.51839 D2 0.02190 -0.00130 0.00000 -0.12016 -0.12044 -0.09854 D3 -0.09613 0.00107 0.00000 -0.12261 -0.12254 -0.21868 D4 -2.68450 -0.00256 0.00000 -0.15108 -0.15111 -2.83561 D5 -1.81785 -0.00068 0.00000 -0.20898 -0.20873 -2.02658 D6 1.87697 -0.00431 0.00000 -0.23746 -0.23729 1.63967 D7 -0.13530 -0.00849 0.00000 0.16213 0.16261 0.02731 D8 -0.00603 0.00045 0.00000 -0.00780 -0.00776 -0.01379 D9 -3.03053 0.00321 0.00000 0.00044 0.00054 -3.02999 D10 2.96966 -0.00123 0.00000 -0.03790 -0.03800 2.93166 D11 -0.05484 0.00152 0.00000 -0.02966 -0.02970 -0.08454 D12 -2.70953 -0.00214 0.00000 -0.00371 -0.00377 -2.71331 D13 -0.06068 0.00413 0.00000 -0.06775 -0.06752 -0.12819 D14 0.60220 -0.00076 0.00000 0.02550 0.02527 0.62747 D15 -3.03213 0.00552 0.00000 -0.03854 -0.03847 -3.07060 D16 3.01625 -0.00262 0.00000 0.00742 0.00744 3.02369 D17 -0.58390 -0.00075 0.00000 -0.00692 -0.00687 -0.59078 D18 -0.00534 0.00000 0.00000 0.01387 0.01383 0.00849 D19 2.67770 0.00186 0.00000 -0.00046 -0.00048 2.67722 D20 1.90662 -0.00392 0.00000 0.03206 0.03185 1.93847 D21 2.32164 -0.00016 0.00000 0.01691 0.01593 2.33757 D22 1.54531 -0.00176 0.00000 -0.00815 -0.00664 1.53867 D23 -1.67774 -0.00120 0.00000 -0.03078 -0.03119 -1.70893 D24 -1.26272 0.00257 0.00000 -0.04593 -0.04712 -1.30984 D25 -2.03905 0.00097 0.00000 -0.07099 -0.06969 -2.10874 Item Value Threshold Converged? Maximum Force 0.021866 0.000450 NO RMS Force 0.005312 0.000300 NO Maximum Displacement 0.200855 0.001800 NO RMS Displacement 0.076073 0.001200 NO Predicted change in Energy=-2.673367D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.500748 -1.272497 1.313059 2 1 0 1.164362 -2.049794 0.896873 3 1 0 0.856629 -0.728901 2.197760 4 6 0 -0.859773 -1.325132 1.054702 5 1 0 -1.579887 -1.010616 1.827590 6 1 0 -1.258290 -2.085485 0.361370 7 6 0 0.699605 1.242051 0.364241 8 1 0 1.146869 2.084478 0.918857 9 6 0 -0.689473 1.194192 0.260304 10 1 0 -1.289656 1.981701 0.740368 11 6 0 1.489515 0.172832 0.002740 12 1 0 1.232682 -0.472766 -0.850696 13 1 0 2.589129 0.227896 0.165445 14 6 0 -1.318987 0.092637 -0.309513 15 1 0 -2.414084 0.009689 -0.289140 16 1 0 -0.827529 -0.446925 -1.136977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103532 0.000000 3 H 1.097654 1.879299 0.000000 4 C 1.385835 2.155729 2.146651 0.000000 5 H 2.159252 3.078478 2.480525 1.102198 0.000000 6 H 2.158906 2.481386 3.112158 1.103477 1.846232 7 C 2.694949 3.366889 2.696497 3.082016 3.523064 8 H 3.441243 4.134368 3.104019 3.958600 4.223814 9 C 2.934191 3.790168 3.137269 2.647087 2.847877 10 H 3.758102 4.722251 3.752052 3.349441 3.196912 11 C 2.187138 2.417699 2.455968 2.978201 3.761896 12 H 2.420151 2.354928 3.082224 2.955577 3.920847 13 H 2.815942 2.784389 2.836780 3.885563 4.655892 14 C 2.794238 3.494624 3.419744 2.020403 2.419182 15 H 3.564729 4.295739 4.174656 2.450213 2.493482 16 H 2.906641 3.267011 3.746514 2.361301 3.110056 6 7 8 9 10 6 H 0.000000 7 C 3.860810 0.000000 8 H 4.846047 1.103326 0.000000 9 C 3.330173 1.393783 2.144400 0.000000 10 H 4.084927 2.155392 2.445215 1.100387 0.000000 11 C 3.574779 1.377632 2.147340 2.420229 3.397042 12 H 3.205449 2.168142 3.110978 2.776284 3.862393 13 H 4.493634 2.153678 2.468733 3.419350 4.295502 14 C 2.279908 2.418639 3.399525 1.390829 2.161406 15 H 2.479673 3.411844 4.294693 2.163150 2.492600 16 H 2.261741 2.727349 3.812178 2.159796 3.104224 11 12 13 14 15 11 C 0.000000 12 H 1.100506 0.000000 13 H 1.112949 1.833963 0.000000 14 C 2.826945 2.669002 3.939194 0.000000 15 H 3.917894 3.721157 5.028558 1.098423 0.000000 16 H 2.655512 2.080166 3.718230 1.103338 1.855931 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 -0.845938 1.313061 -0.311340 2 1 0 -0.969894 2.132405 0.417421 3 1 0 -0.416678 1.570132 -1.288323 4 6 0 -1.621334 0.170480 -0.193841 5 1 0 -1.972582 -0.352384 -1.098319 6 1 0 -2.288148 0.046179 0.676544 7 6 0 1.447089 -0.102660 -0.288706 8 1 0 2.237997 -0.021273 -1.053669 9 6 0 0.623496 -1.226658 -0.319583 10 1 0 0.777812 -1.981967 -1.104787 11 6 0 1.156707 0.985567 0.504586 12 1 0 0.698544 0.870165 1.498508 13 1 0 1.803699 1.889376 0.448146 14 6 0 -0.472236 -1.324724 0.531393 15 1 0 -1.180146 -2.158173 0.427664 16 1 0 -0.417308 -0.884855 1.541766 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4523300 3.8372203 2.4904416 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 142.3857975128 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982454 0.003838 -0.006455 0.186354 Ang= 21.50 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) = 0.115755572930 A.U. after 14 cycles NFock= 13 Conv=0.40D-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 0.011049668 0.000468961 -0.004403507 2 1 -0.000329839 0.003704925 0.001670811 3 1 0.001989443 -0.002130525 0.000813097 4 6 -0.005251004 0.001554483 -0.008928321 5 1 0.001349297 0.003767036 -0.001661373 6 1 0.001544985 -0.005119294 0.003534625 7 6 -0.005886937 0.005248564 0.007213027 8 1 0.000417223 -0.000082454 -0.000405942 9 6 -0.000075488 0.003561371 -0.005608219 10 1 -0.000042958 -0.000073621 0.000201973 11 6 0.008437135 -0.003863431 -0.006738636 12 1 -0.002278240 -0.001904600 0.001697210 13 1 -0.009609693 -0.004565473 0.006354219 14 6 0.001145537 -0.002232620 0.007701866 15 1 -0.001295803 0.001800991 -0.001232468 16 1 -0.001163324 -0.000134311 -0.000208363 ------------------------------------------------------------------- Cartesian Forces: Max 0.011049668 RMS 0.004247738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015008471 RMS 0.004969920 Search for a saddle point. Step number 18 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.44958 -0.00589 0.00964 0.01453 0.01546 Eigenvalues --- 0.02039 0.02552 0.03152 0.03230 0.04575 Eigenvalues --- 0.05028 0.05451 0.06770 0.07774 0.08448 Eigenvalues --- 0.09334 0.09624 0.10602 0.11351 0.11948 Eigenvalues --- 0.12477 0.12627 0.13608 0.15724 0.25092 Eigenvalues --- 0.28554 0.30045 0.30938 0.31939 0.32734 Eigenvalues --- 0.32935 0.34895 0.35001 0.36264 0.37308 Eigenvalues --- 0.43379 0.47957 0.51134 0.63037 0.81218 Eigenvalues --- 1.01132 2.15239 Eigenvectors required to have negative eigenvalues: A17 A20 D1 R4 A19 1 0.35417 0.34857 0.29846 0.29542 0.25651 D17 D4 D19 R3 D7 1 0.24563 -0.23431 0.22666 -0.22496 -0.15722 RFO step: Lambda0=2.685958379D-04 Lambda=-6.36912321D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.668 Iteration 1 RMS(Cart)= 0.07803737 RMS(Int)= 0.00668871 Iteration 2 RMS(Cart)= 0.00870193 RMS(Int)= 0.00055415 Iteration 3 RMS(Cart)= 0.00005273 RMS(Int)= 0.00055308 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00055308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08537 -0.00357 0.00000 -0.00598 -0.00484 2.08053 R2 2.07427 0.00151 0.00000 0.00113 0.00156 2.07583 R3 2.61885 0.00362 0.00000 -0.00360 -0.00360 2.61525 R4 5.32136 -0.01152 0.00000 -0.14143 -0.14104 5.18032 R5 5.26173 0.00048 0.00000 -0.00619 -0.00713 5.25461 R6 5.36074 -0.00192 0.00000 -0.23439 -0.23445 5.12628 R7 2.08285 -0.00097 0.00000 -0.00139 -0.00139 2.08146 R8 2.08527 0.00075 0.00000 -0.00257 -0.00257 2.08269 R9 2.08498 -0.00010 0.00000 -0.00102 -0.00102 2.08396 R10 2.63387 0.00126 0.00000 0.00251 0.00251 2.63638 R11 2.60335 0.01225 0.00000 -0.00079 -0.00079 2.60255 R12 2.07943 0.00006 0.00000 0.00078 0.00078 2.08021 R13 2.62829 -0.00152 0.00000 -0.00556 -0.00556 2.62272 R14 2.07965 0.00033 0.00000 -0.00251 -0.00251 2.07714 R15 2.10317 0.00024 0.00000 -0.01138 -0.01138 2.09178 R16 2.07572 0.00113 0.00000 -0.00056 -0.00056 2.07516 R17 2.08501 -0.00030 0.00000 -0.00210 -0.00210 2.08290 A1 2.04635 -0.00282 0.00000 -0.02223 -0.02166 2.02469 A2 2.08669 0.00168 0.00000 0.00351 0.00256 2.08924 A3 2.07987 0.00086 0.00000 0.00704 0.00689 2.08675 A4 2.30816 -0.01080 0.00000 0.00840 0.00792 2.31609 A5 2.09422 0.00037 0.00000 0.00000 -0.00012 2.09410 A6 2.09192 -0.00367 0.00000 0.00446 0.00435 2.09627 A7 1.98369 0.00226 0.00000 0.00847 0.00834 1.99203 A8 2.05750 -0.00601 0.00000 0.00251 0.00248 2.05998 A9 2.08526 -0.00554 0.00000 0.00415 0.00412 2.08939 A10 2.12378 0.01183 0.00000 -0.00410 -0.00413 2.11965 A11 2.07885 -0.00295 0.00000 -0.00434 -0.00438 2.07448 A12 2.10463 0.00623 0.00000 0.00179 0.00175 2.10638 A13 2.09288 -0.00355 0.00000 0.00084 0.00080 2.09367 A14 2.12350 0.00420 0.00000 0.01558 0.01514 2.13864 A15 2.08260 -0.01470 0.00000 -0.01491 -0.01531 2.06729 A16 1.95301 0.01028 0.00000 0.02536 0.02496 1.97797 A17 0.79607 -0.00354 0.00000 0.04745 0.04767 0.84374 A18 0.68153 -0.00085 0.00000 0.01155 0.01094 0.69247 A19 1.03836 0.00215 0.00000 0.01766 0.01596 1.05431 A20 1.02937 -0.00647 0.00000 0.09053 0.09060 1.11997 A21 2.09839 -0.00243 0.00000 0.00152 0.00129 2.09969 A22 2.08629 0.00181 0.00000 0.01227 0.01205 2.09834 A23 2.00541 -0.00029 0.00000 0.00176 0.00152 2.00693 D1 2.51839 0.00085 0.00000 0.11173 0.11140 2.62979 D2 -0.09854 0.00245 0.00000 0.08155 0.08118 -0.01736 D3 -0.21868 0.00227 0.00000 0.14890 0.14874 -0.06993 D4 -2.83561 0.00387 0.00000 0.11872 0.11853 -2.71708 D5 -2.02658 0.00343 0.00000 0.21499 0.21554 -1.81105 D6 1.63967 0.00502 0.00000 0.18481 0.18532 1.82499 D7 0.02731 0.01501 0.00000 -0.16886 -0.16861 -0.14130 D8 -0.01379 0.00150 0.00000 0.00608 0.00610 -0.00770 D9 -3.02999 0.00421 0.00000 0.02178 0.02177 -3.00822 D10 2.93166 0.00246 0.00000 0.02153 0.02154 2.95320 D11 -0.08454 0.00517 0.00000 0.03723 0.03722 -0.04732 D12 -2.71331 0.00238 0.00000 0.00790 0.00789 -2.70541 D13 -0.12819 0.00488 0.00000 0.06908 0.06910 -0.05910 D14 0.62747 0.00142 0.00000 -0.00759 -0.00761 0.61986 D15 -3.07060 0.00392 0.00000 0.05359 0.05360 -3.01701 D16 3.02369 0.00041 0.00000 -0.01962 -0.01967 3.00402 D17 -0.59078 -0.00182 0.00000 0.01796 0.01799 -0.57278 D18 0.00849 0.00309 0.00000 -0.00342 -0.00345 0.00504 D19 2.67722 0.00087 0.00000 0.03416 0.03421 2.71142 D20 1.93847 0.00460 0.00000 -0.03074 -0.03007 1.90840 D21 2.33757 -0.00100 0.00000 -0.00402 -0.00595 2.33162 D22 1.53867 -0.00094 0.00000 0.00837 0.00948 1.54815 D23 -1.70893 0.00597 0.00000 0.02341 0.02419 -1.68475 D24 -1.30984 0.00038 0.00000 0.05013 0.04831 -1.26153 D25 -2.10874 0.00043 0.00000 0.06252 0.06374 -2.04500 Item Value Threshold Converged? Maximum Force 0.015008 0.000450 NO RMS Force 0.004970 0.000300 NO Maximum Displacement 0.265548 0.001800 NO RMS Displacement 0.077812 0.001200 NO Predicted change in Energy=-2.966637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525085 -1.302134 1.270336 2 1 0 1.131130 -2.089007 0.795285 3 1 0 0.954779 -0.840145 2.169552 4 6 0 -0.845976 -1.285375 1.082802 5 1 0 -1.503236 -0.870094 1.863039 6 1 0 -1.326391 -2.046926 0.447273 7 6 0 0.675066 1.245966 0.380243 8 1 0 1.101069 2.085906 0.953968 9 6 0 -0.711052 1.189085 0.232644 10 1 0 -1.327425 1.974339 0.696560 11 6 0 1.480237 0.189197 0.017403 12 1 0 1.261530 -0.450190 -0.849513 13 1 0 2.557941 0.238042 0.265295 14 6 0 -1.317478 0.079590 -0.339629 15 1 0 -2.411320 -0.017302 -0.336441 16 1 0 -0.802099 -0.487592 -1.131833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100969 0.000000 3 H 1.098481 1.865306 0.000000 4 C 1.383928 2.153471 2.149878 0.000000 5 H 2.156859 3.092852 2.477234 1.101463 0.000000 6 H 2.158729 2.482397 3.102629 1.102114 1.849487 7 C 2.703252 3.391504 2.762557 3.035596 3.379555 8 H 3.451182 4.178036 3.171879 3.895269 4.043112 9 C 2.968334 3.802116 3.262572 2.619909 2.743348 10 H 3.807399 4.750266 3.911455 3.317636 3.079347 11 C 2.169384 2.432528 2.442825 2.953084 3.664640 12 H 2.400400 2.325529 3.059561 2.978750 3.895919 13 H 2.741305 2.780618 2.712712 3.817822 4.502656 14 C 2.810016 3.462157 3.507856 2.027006 2.405858 15 H 3.585386 4.256961 4.276411 2.464257 2.527762 16 H 2.862745 3.164757 3.756335 2.354355 3.099541 6 7 8 9 10 6 H 0.000000 7 C 3.854019 0.000000 8 H 4.819710 1.102787 0.000000 9 C 3.300981 1.395114 2.146713 0.000000 10 H 4.028985 2.154195 2.444646 1.100799 0.000000 11 C 3.614167 1.377213 2.149053 2.418233 3.395726 12 H 3.305837 2.175588 3.116099 2.783768 3.869286 13 H 4.510236 2.138771 2.451805 3.404682 4.277474 14 C 2.267459 2.418446 3.398245 1.387886 2.159597 15 H 2.431183 3.411049 4.292495 2.161050 2.491696 16 H 2.280346 2.733791 3.820407 2.163639 3.111285 11 12 13 14 15 11 C 0.000000 12 H 1.099177 0.000000 13 H 1.106924 1.843133 0.000000 14 C 2.822534 2.681778 3.925546 0.000000 15 H 3.913063 3.733692 5.012069 1.098129 0.000000 16 H 2.643453 2.083187 3.710576 1.102224 1.855643 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 -0.919538 1.290320 -0.260412 2 1 0 -1.120123 2.036343 0.524030 3 1 0 -0.528672 1.682278 -1.209229 4 6 0 -1.595281 0.082656 -0.247185 5 1 0 -1.795819 -0.446276 -1.192296 6 1 0 -2.318760 -0.137279 0.554602 7 6 0 1.437660 -0.032388 -0.300833 8 1 0 2.210237 0.087879 -1.078521 9 6 0 0.684678 -1.206850 -0.300881 10 1 0 0.881068 -1.963850 -1.075569 11 6 0 1.098228 1.038694 0.495586 12 1 0 0.668825 0.915919 1.499942 13 1 0 1.655787 1.986672 0.370104 14 6 0 -0.403317 -1.350708 0.548707 15 1 0 -1.068108 -2.219747 0.455373 16 1 0 -0.399011 -0.872280 1.541676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4126217 3.8974390 2.5008334 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 142.5283029346 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999639 -0.002149 0.002733 -0.026646 Ang= -3.08 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) = 0.113730050590 A.U. after 14 cycles NFock= 13 Conv=0.20D-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 0.010584264 0.001497018 -0.001964040 2 1 0.000317247 0.001788303 0.000388517 3 1 0.001147566 -0.000374806 -0.000184808 4 6 -0.007163621 0.000845063 -0.006935310 5 1 0.000991361 0.001423451 -0.000384438 6 1 0.001080373 -0.005198219 0.002996558 7 6 -0.008359388 0.005691683 0.003704616 8 1 0.000396065 -0.000275916 -0.000092564 9 6 0.001984436 0.005748989 -0.004119722 10 1 -0.000189421 -0.000126521 -0.000032264 11 6 0.007602714 -0.005376529 -0.000818789 12 1 -0.001871581 -0.000755972 0.000517409 13 1 -0.005168644 -0.004431094 0.002982482 14 6 0.001057701 -0.002818236 0.006728270 15 1 -0.001417539 0.001812554 -0.001471332 16 1 -0.000991533 0.000550233 -0.001314585 ------------------------------------------------------------------- Cartesian Forces: Max 0.010584264 RMS 0.003667269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015688921 RMS 0.004633160 Search for a saddle point. Step number 19 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.44717 -0.02166 0.00441 0.01290 0.01526 Eigenvalues --- 0.01930 0.02639 0.03055 0.03204 0.04542 Eigenvalues --- 0.05042 0.05376 0.06427 0.07711 0.08367 Eigenvalues --- 0.09217 0.09621 0.10468 0.11091 0.11871 Eigenvalues --- 0.12433 0.12628 0.13601 0.15729 0.25760 Eigenvalues --- 0.28649 0.30187 0.30938 0.31958 0.32759 Eigenvalues --- 0.32999 0.34996 0.35135 0.36357 0.37315 Eigenvalues --- 0.47580 0.48072 0.53449 0.63920 0.81731 Eigenvalues --- 1.01314 2.22751 Eigenvectors required to have negative eigenvalues: A17 A20 D1 R4 A19 1 0.35969 0.35478 0.30091 0.28994 0.25257 D17 D4 D19 R3 D7 1 0.24715 -0.23427 0.22743 -0.22442 -0.15160 RFO step: Lambda0=3.405690685D-05 Lambda=-2.27141043D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.06703066 RMS(Int)= 0.00169065 Iteration 2 RMS(Cart)= 0.00295077 RMS(Int)= 0.00057398 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00057397 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08053 -0.00197 0.00000 0.00429 0.00381 2.08434 R2 2.07583 0.00090 0.00000 0.00010 0.00006 2.07589 R3 2.61525 0.00559 0.00000 0.01320 0.01320 2.62845 R4 5.18032 -0.00258 0.00000 -0.18115 -0.18134 4.99898 R5 5.25461 -0.00125 0.00000 -0.17623 -0.17578 5.07882 R6 5.12628 -0.00359 0.00000 -0.08370 -0.08375 5.04253 R7 2.08146 -0.00033 0.00000 0.00048 0.00048 2.08194 R8 2.08269 0.00139 0.00000 -0.00072 -0.00072 2.08198 R9 2.08396 -0.00011 0.00000 -0.00080 -0.00080 2.08317 R10 2.63638 -0.00063 0.00000 -0.00740 -0.00740 2.62898 R11 2.60255 0.01341 0.00000 0.02644 0.02644 2.62899 R12 2.08021 0.00000 0.00000 -0.00038 -0.00038 2.07982 R13 2.62272 -0.00067 0.00000 0.00553 0.00553 2.62826 R14 2.07714 0.00040 0.00000 0.00426 0.00426 2.08140 R15 2.09178 0.00085 0.00000 -0.00564 -0.00564 2.08615 R16 2.07516 0.00125 0.00000 0.00194 0.00194 2.07710 R17 2.08290 0.00020 0.00000 -0.00042 -0.00042 2.08248 A1 2.02469 0.00101 0.00000 0.03242 0.03163 2.05632 A2 2.08924 -0.00060 0.00000 -0.02945 -0.02941 2.05984 A3 2.08675 -0.00145 0.00000 -0.02087 -0.02145 2.06531 A4 2.31609 0.00273 0.00000 0.02364 0.02383 2.33992 A5 2.09410 0.00003 0.00000 0.00979 0.00794 2.10204 A6 2.09627 -0.00356 0.00000 0.02382 0.02198 2.11825 A7 1.99203 0.00205 0.00000 0.01311 0.01114 2.00317 A8 2.05998 -0.00635 0.00000 0.00852 0.00822 2.06819 A9 2.08939 -0.00693 0.00000 -0.01363 -0.01386 2.07552 A10 2.11965 0.01368 0.00000 -0.00158 -0.00184 2.11781 A11 2.07448 -0.00228 0.00000 0.01561 0.01438 2.08886 A12 2.10638 0.00521 0.00000 -0.00273 -0.00382 2.10256 A13 2.09367 -0.00306 0.00000 -0.02353 -0.02451 2.06916 A14 2.13864 0.00474 0.00000 0.00051 0.00050 2.13914 A15 2.06729 -0.01569 0.00000 -0.01517 -0.01519 2.05209 A16 1.97797 0.00917 0.00000 0.00971 0.00967 1.98764 A17 0.84374 0.00376 0.00000 0.06038 0.06064 0.90438 A18 0.69247 0.00036 0.00000 0.02676 0.02689 0.71936 A19 1.05431 0.00810 0.00000 0.07142 0.07196 1.12628 A20 1.11997 -0.00058 0.00000 0.05230 0.05193 1.17190 A21 2.09969 -0.00214 0.00000 -0.00457 -0.00471 2.09498 A22 2.09834 0.00096 0.00000 0.01074 0.01060 2.10894 A23 2.00693 -0.00010 0.00000 0.00537 0.00523 2.01216 D1 2.62979 -0.00112 0.00000 0.02949 0.02997 2.65975 D2 -0.01736 0.00171 0.00000 -0.08116 -0.08108 -0.09844 D3 -0.06993 0.00126 0.00000 0.06677 0.06694 -0.00299 D4 -2.71708 0.00409 0.00000 -0.04388 -0.04411 -2.76119 D5 -1.81105 0.00179 0.00000 0.00837 0.00832 -1.80273 D6 1.82499 0.00462 0.00000 -0.10228 -0.10273 1.72226 D7 -0.14130 0.01477 0.00000 0.06134 0.06138 -0.07992 D8 -0.00770 0.00013 0.00000 -0.03238 -0.03268 -0.04037 D9 -3.00822 0.00142 0.00000 0.05578 0.05632 -2.95190 D10 2.95320 0.00189 0.00000 -0.07602 -0.07655 2.87665 D11 -0.04732 0.00318 0.00000 0.01214 0.01244 -0.03488 D12 -2.70541 0.00222 0.00000 -0.00002 0.00010 -2.70531 D13 -0.05910 0.00032 0.00000 -0.00911 -0.00894 -0.06804 D14 0.61986 0.00033 0.00000 0.04207 0.04190 0.66177 D15 -3.01701 -0.00158 0.00000 0.03298 0.03286 -2.98415 D16 3.00402 0.00135 0.00000 -0.01765 -0.01715 2.98687 D17 -0.57278 -0.00208 0.00000 0.01411 0.01466 -0.55812 D18 0.00504 0.00259 0.00000 0.06830 0.06775 0.07279 D19 2.71142 -0.00085 0.00000 0.10007 0.09956 2.81098 D20 1.90840 0.00656 0.00000 -0.00725 -0.00784 1.90056 D21 2.33162 0.00109 0.00000 -0.01458 -0.01370 2.31792 D22 1.54815 0.00143 0.00000 -0.02056 -0.02082 1.52733 D23 -1.68475 0.00440 0.00000 -0.01728 -0.01789 -1.70264 D24 -1.26153 -0.00107 0.00000 -0.02461 -0.02375 -1.28528 D25 -2.04500 -0.00073 0.00000 -0.03059 -0.03087 -2.07587 Item Value Threshold Converged? Maximum Force 0.015689 0.000450 NO RMS Force 0.004633 0.000300 NO Maximum Displacement 0.183711 0.001800 NO RMS Displacement 0.065817 0.001200 NO Predicted change in Energy=-4.060857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567801 -1.304627 1.299886 2 1 0 1.197115 -2.094360 0.856193 3 1 0 0.934520 -0.806412 2.207650 4 6 0 -0.805906 -1.369731 1.091723 5 1 0 -1.502811 -0.932871 1.824700 6 1 0 -1.249999 -2.128632 0.427893 7 6 0 0.669433 1.266077 0.351806 8 1 0 1.123373 2.072958 0.950210 9 6 0 -0.712812 1.253302 0.194754 10 1 0 -1.325434 2.017619 0.696577 11 6 0 1.447107 0.165330 0.006806 12 1 0 1.234010 -0.457764 -0.876083 13 1 0 2.512399 0.181446 0.295907 14 6 0 -1.350036 0.145424 -0.353804 15 1 0 -2.447170 0.079914 -0.341836 16 1 0 -0.849730 -0.474312 -1.115399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102985 0.000000 3 H 1.098515 1.885259 0.000000 4 C 1.390914 2.143048 2.142826 0.000000 5 H 2.168195 3.094619 2.470470 1.101717 0.000000 6 H 2.178016 2.484549 3.112542 1.101735 1.856025 7 C 2.741843 3.438807 2.794573 3.109918 3.423950 8 H 3.440787 4.169031 3.147633 3.948956 4.086145 9 C 3.066642 3.910520 3.317812 2.773720 2.839045 10 H 3.871129 4.826707 3.919934 3.449665 3.163781 11 C 2.146161 2.426964 2.459826 2.934199 3.634942 12 H 2.428137 2.383398 3.117796 2.977448 3.874292 13 H 2.645344 2.687598 2.668394 3.748416 4.438561 14 C 2.918123 3.601209 3.561774 2.163636 2.435557 15 H 3.701656 4.409484 4.326809 2.617309 2.571269 16 H 2.921030 3.271285 3.786356 2.382243 3.046468 6 7 8 9 10 6 H 0.000000 7 C 3.900520 0.000000 8 H 4.853769 1.102364 0.000000 9 C 3.432259 1.391198 2.148052 0.000000 10 H 4.155632 2.159439 2.462529 1.100596 0.000000 11 C 3.565664 1.391203 2.152640 2.425749 3.404958 12 H 3.265341 2.190453 3.122842 2.804381 3.892496 13 H 4.416958 2.139175 2.436252 3.400161 4.273292 14 C 2.406738 2.414954 3.396114 1.390814 2.146862 15 H 2.627427 3.406074 4.288401 2.161658 2.468054 16 H 2.297551 2.736695 3.827331 2.172533 3.117574 11 12 13 14 15 11 C 0.000000 12 H 1.101431 0.000000 13 H 1.103941 1.848358 0.000000 14 C 2.820363 2.704423 3.916864 0.000000 15 H 3.910785 3.758404 5.001434 1.099153 0.000000 16 H 2.635137 2.097503 3.704823 1.102001 1.859403 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 -1.404856 0.809516 -0.271735 2 1 0 -1.918283 1.412693 0.495824 3 1 0 -1.204440 1.279904 -1.244003 4 6 0 -1.555605 -0.572433 -0.225557 5 1 0 -1.477517 -1.173454 -1.145587 6 1 0 -2.091076 -1.063537 0.602638 7 6 0 1.328176 0.590269 -0.284889 8 1 0 1.931756 1.077641 -1.068066 9 6 0 1.207966 -0.795570 -0.305613 10 1 0 1.679921 -1.371507 -1.116086 11 6 0 0.508289 1.375779 0.518980 12 1 0 0.200810 1.068972 1.531143 13 1 0 0.549849 2.469740 0.376827 14 6 0 0.285080 -1.435734 0.514653 15 1 0 0.091685 -2.510645 0.390951 16 1 0 0.022990 -1.020768 1.501323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3672846 3.7429805 2.4158351 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 141.6369244366 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974914 -0.007610 0.000354 -0.222453 Ang= -25.72 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) = 0.113514391156 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 -0.017714187 -0.006385496 -0.002915664 2 1 0.002098403 0.004993939 0.000845429 3 1 0.003490833 0.000264125 -0.002153861 4 6 0.010213675 0.004119448 0.000518760 5 1 0.001894074 0.000478595 -0.001922495 6 1 0.002529229 0.000498724 0.001580419 7 6 0.012530180 -0.012002471 0.001986137 8 1 0.000093336 0.000512155 -0.000939085 9 6 -0.015378813 -0.016713860 -0.004093718 10 1 0.001182455 0.002775946 -0.001605632 11 6 0.000518393 0.014597304 -0.000178590 12 1 -0.002877020 -0.000591054 0.003870467 13 1 -0.002821811 -0.003647017 0.001367928 14 6 0.004349874 0.011053043 0.001949917 15 1 0.001245074 -0.000758555 0.000826803 16 1 -0.001353696 0.000805174 0.000863186 ------------------------------------------------------------------- Cartesian Forces: Max 0.017714187 RMS 0.006140288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014720911 RMS 0.004046986 Search for a saddle point. Step number 20 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.44730 -0.00634 0.00437 0.01492 0.01664 Eigenvalues --- 0.01929 0.02638 0.03129 0.03425 0.04533 Eigenvalues --- 0.05150 0.05656 0.06562 0.07763 0.08405 Eigenvalues --- 0.09278 0.09708 0.10464 0.11366 0.11971 Eigenvalues --- 0.12401 0.12591 0.13593 0.15702 0.25764 Eigenvalues --- 0.28672 0.30201 0.30938 0.31978 0.32747 Eigenvalues --- 0.32986 0.34996 0.35127 0.36356 0.37322 Eigenvalues --- 0.47712 0.48863 0.53419 0.64022 0.81714 Eigenvalues --- 1.01678 2.23292 Eigenvectors required to have negative eigenvalues: A17 A20 D1 R4 A19 1 0.36387 0.36017 0.29920 0.28609 0.25495 D17 D4 D19 R3 D7 1 0.24746 -0.23521 0.23206 -0.22440 -0.15075 RFO step: Lambda0=1.215836396D-07 Lambda=-8.73558764D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.03258565 RMS(Int)= 0.00364827 Iteration 2 RMS(Cart)= 0.00442193 RMS(Int)= 0.00018413 Iteration 3 RMS(Cart)= 0.00001721 RMS(Int)= 0.00018357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08434 -0.00162 0.00000 0.00898 0.00900 2.09334 R2 2.07589 0.00060 0.00000 0.00194 0.00197 2.07786 R3 2.62845 -0.01472 0.00000 -0.01229 -0.01229 2.61616 R4 4.99898 -0.00334 0.00000 -0.11645 -0.11642 4.88255 R5 5.07882 -0.00156 0.00000 -0.23153 -0.23152 4.84730 R6 5.04253 -0.00159 0.00000 -0.10464 -0.10470 4.93784 R7 2.08194 -0.00229 0.00000 -0.00535 -0.00535 2.07659 R8 2.08198 -0.00232 0.00000 -0.00513 -0.00513 2.07685 R9 2.08317 -0.00010 0.00000 0.00087 0.00087 2.08403 R10 2.62898 0.01015 0.00000 0.00713 0.00713 2.63612 R11 2.62899 -0.01308 0.00000 -0.01986 -0.01986 2.60913 R12 2.07982 0.00054 0.00000 0.00386 0.00386 2.08369 R13 2.62826 -0.01222 0.00000 -0.03145 -0.03145 2.59680 R14 2.08140 -0.00221 0.00000 -0.00051 -0.00051 2.08089 R15 2.08615 -0.00100 0.00000 -0.00316 -0.00316 2.08299 R16 2.07710 -0.00119 0.00000 -0.00524 -0.00524 2.07186 R17 2.08248 -0.00166 0.00000 -0.00375 -0.00375 2.07873 A1 2.05632 -0.00486 0.00000 -0.03120 -0.03138 2.02494 A2 2.05984 0.00361 0.00000 0.03817 0.03795 2.09778 A3 2.06531 0.00298 0.00000 0.00552 0.00533 2.07064 A4 2.33992 -0.00790 0.00000 0.01998 0.01995 2.35987 A5 2.10204 0.00048 0.00000 0.00322 0.00296 2.10500 A6 2.11825 -0.00223 0.00000 -0.00760 -0.00787 2.11038 A7 2.00317 0.00167 0.00000 0.01897 0.01869 2.02186 A8 2.06819 -0.00040 0.00000 0.00660 0.00658 2.07477 A9 2.07552 0.00002 0.00000 -0.00747 -0.00750 2.06802 A10 2.11781 0.00056 0.00000 0.00331 0.00328 2.12109 A11 2.08886 -0.00387 0.00000 -0.02461 -0.02461 2.06425 A12 2.10256 0.00436 0.00000 0.01282 0.01282 2.11539 A13 2.06916 -0.00010 0.00000 0.01132 0.01132 2.08049 A14 2.13914 -0.00435 0.00000 -0.02085 -0.02123 2.11791 A15 2.05209 0.00643 0.00000 0.04109 0.04084 2.09293 A16 1.98764 0.00007 0.00000 -0.00327 -0.00345 1.98419 A17 0.90438 -0.00698 0.00000 0.02081 0.02082 0.92519 A18 0.71936 -0.00105 0.00000 0.02012 0.02027 0.73963 A19 1.12628 -0.00527 0.00000 0.04468 0.04479 1.17107 A20 1.17190 -0.00571 0.00000 0.01641 0.01621 1.18811 A21 2.09498 0.00022 0.00000 0.01727 0.01668 2.11166 A22 2.10894 0.00068 0.00000 0.00573 0.00514 2.11408 A23 2.01216 -0.00055 0.00000 -0.00175 -0.00237 2.00979 D1 2.65975 0.00173 0.00000 0.05143 0.05154 2.71129 D2 -0.09844 0.00163 0.00000 0.00237 0.00242 -0.09602 D3 -0.00299 -0.00073 0.00000 0.03262 0.03267 0.02967 D4 -2.76119 -0.00084 0.00000 -0.01645 -0.01645 -2.77764 D5 -1.80273 0.00104 0.00000 0.00976 0.00969 -1.79304 D6 1.72226 0.00094 0.00000 -0.03930 -0.03943 1.68284 D7 -0.07992 0.00041 0.00000 0.04917 0.04899 -0.03093 D8 -0.04037 0.00098 0.00000 -0.03631 -0.03634 -0.07671 D9 -2.95190 -0.00093 0.00000 -0.03542 -0.03544 -2.98734 D10 2.87665 0.00190 0.00000 -0.02483 -0.02480 2.85185 D11 -0.03488 -0.00001 0.00000 -0.02393 -0.02390 -0.05878 D12 -2.70531 -0.00151 0.00000 0.00730 0.00744 -2.69787 D13 -0.06804 0.00355 0.00000 0.04554 0.04535 -0.02269 D14 0.66177 -0.00237 0.00000 -0.00600 -0.00581 0.65595 D15 -2.98415 0.00268 0.00000 0.03224 0.03210 -2.95205 D16 2.98687 -0.00041 0.00000 -0.01096 -0.01104 2.97583 D17 -0.55812 0.00046 0.00000 0.04972 0.04980 -0.50832 D18 0.07279 -0.00180 0.00000 -0.00540 -0.00549 0.06730 D19 2.81098 -0.00093 0.00000 0.05527 0.05536 2.86634 D20 1.90056 -0.00158 0.00000 -0.01286 -0.01286 1.88770 D21 2.31792 -0.00138 0.00000 -0.01481 -0.01515 2.30277 D22 1.52733 -0.00230 0.00000 -0.02764 -0.02776 1.49957 D23 -1.70264 0.00158 0.00000 0.01570 0.01600 -1.68664 D24 -1.28528 0.00178 0.00000 0.01375 0.01371 -1.27157 D25 -2.07587 0.00086 0.00000 0.00091 0.00110 -2.07477 Item Value Threshold Converged? Maximum Force 0.014721 0.000450 NO RMS Force 0.004047 0.000300 NO Maximum Displacement 0.114408 0.001800 NO RMS Displacement 0.032233 0.001200 NO Predicted change in Energy=-2.566968D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567620 -1.283804 1.294850 2 1 0 1.242866 -2.046486 0.859573 3 1 0 0.932154 -0.777055 2.200027 4 6 0 -0.798126 -1.359910 1.081458 5 1 0 -1.501459 -0.898300 1.788413 6 1 0 -1.223176 -2.118213 0.409030 7 6 0 0.664801 1.245357 0.356725 8 1 0 1.126844 2.057252 0.942865 9 6 0 -0.721344 1.231862 0.200625 10 1 0 -1.314216 1.994768 0.731937 11 6 0 1.440286 0.154684 0.017060 12 1 0 1.207920 -0.460680 -0.866051 13 1 0 2.501401 0.120904 0.313533 14 6 0 -1.363920 0.155488 -0.362274 15 1 0 -2.457436 0.078319 -0.344490 16 1 0 -0.862357 -0.480826 -1.106299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107748 0.000000 3 H 1.099557 1.872114 0.000000 4 C 1.384410 2.164779 2.141211 0.000000 5 H 2.161783 3.116472 2.471153 1.098885 0.000000 6 H 2.165148 2.507887 3.106738 1.099022 1.862345 7 C 2.699292 3.379829 2.749434 3.074543 3.367147 8 H 3.405771 4.106222 3.106711 3.924502 4.044528 9 C 3.031061 3.878130 3.281373 2.738438 2.768977 10 H 3.821939 4.784004 3.858040 3.412094 3.085619 11 C 2.112710 2.365154 2.427278 2.904725 3.591703 12 H 2.399377 2.343881 3.094668 2.936942 3.818170 13 H 2.583736 2.565082 2.612991 3.697214 4.385992 14 C 2.923777 3.624491 3.564685 2.168160 2.398925 15 H 3.700510 4.433599 4.323835 2.618232 2.533170 16 H 2.907769 3.278400 3.773567 2.358643 2.993676 6 7 8 9 10 6 H 0.000000 7 C 3.857564 0.000000 8 H 4.821004 1.102822 0.000000 9 C 3.393858 1.394972 2.155919 0.000000 10 H 4.126642 2.149165 2.450952 1.102640 0.000000 11 C 3.523313 1.380694 2.138954 2.422117 3.388840 12 H 3.206786 2.168115 3.101408 2.779308 3.865742 13 H 4.346865 2.153917 2.456605 3.410727 4.271459 14 C 2.405085 2.412569 3.394702 1.374170 2.140729 15 H 2.629819 3.406177 4.291913 2.154490 2.477584 16 H 2.259967 2.729901 3.820711 2.158989 3.116385 11 12 13 14 15 11 C 0.000000 12 H 1.101160 0.000000 13 H 1.102271 1.844655 0.000000 14 C 2.829747 2.692177 3.924107 0.000000 15 H 3.915199 3.741307 5.002486 1.096379 0.000000 16 H 2.639692 2.084267 3.700387 1.100015 1.853989 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 -1.446492 0.688861 -0.274437 2 1 0 -1.988014 1.288490 0.483392 3 1 0 -1.276503 1.177484 -1.244682 4 6 0 -1.485562 -0.694143 -0.225815 5 1 0 -1.321713 -1.290773 -1.133963 6 1 0 -1.974263 -1.216225 0.608721 7 6 0 1.252762 0.702927 -0.276693 8 1 0 1.822918 1.251198 -1.045157 9 6 0 1.251708 -0.691741 -0.305771 10 1 0 1.762472 -1.197088 -1.142168 11 6 0 0.373774 1.409152 0.520139 12 1 0 0.098443 1.052667 1.524960 13 1 0 0.271499 2.499353 0.393632 14 6 0 0.420141 -1.420198 0.510432 15 1 0 0.307818 -2.502982 0.380015 16 1 0 0.099358 -1.031275 1.488119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3619884 3.8392934 2.4502921 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 142.1425256665 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999063 -0.002195 0.000981 -0.043208 Ang= -4.96 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) = 0.112405277716 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 -0.010151282 -0.009814332 0.001384838 2 1 -0.003105963 0.003939231 0.001937940 3 1 0.002205776 0.000358253 -0.001084017 4 6 0.010645953 0.000361463 0.001276355 5 1 0.000476513 -0.000904225 0.000321202 6 1 0.000477193 -0.000825943 0.001300332 7 6 0.011621599 -0.002550850 0.004271943 8 1 -0.001447846 0.000670829 0.000151424 9 6 -0.009000862 -0.001396548 0.001879037 10 1 0.000439809 0.002381777 -0.002598525 11 6 0.004014988 0.007781844 -0.006457402 12 1 -0.001752397 -0.001914265 0.002033767 13 1 -0.002076563 -0.000182270 0.000936201 14 6 -0.000423270 0.001551279 -0.003897029 15 1 -0.000877432 -0.000035696 0.000493884 16 1 -0.001046214 0.000579451 -0.001949951 ------------------------------------------------------------------- Cartesian Forces: Max 0.011621599 RMS 0.004018738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016659079 RMS 0.005090166 Search for a saddle point. Step number 21 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.45095 -0.00138 0.00425 0.01519 0.01635 Eigenvalues --- 0.01946 0.02817 0.03219 0.03480 0.04496 Eigenvalues --- 0.05180 0.05783 0.06577 0.07811 0.08403 Eigenvalues --- 0.09264 0.09665 0.10494 0.11400 0.11989 Eigenvalues --- 0.12361 0.12631 0.13659 0.15712 0.25668 Eigenvalues --- 0.28675 0.30187 0.30938 0.31974 0.32751 Eigenvalues --- 0.32970 0.34998 0.35165 0.36382 0.37324 Eigenvalues --- 0.47718 0.50142 0.53537 0.64419 0.81693 Eigenvalues --- 1.01804 2.24740 Eigenvectors required to have negative eigenvalues: A17 A20 D1 A19 D17 1 0.37410 0.36620 0.31916 0.27492 0.26666 D19 D4 R4 R3 D6 1 0.25357 -0.24189 0.22988 -0.22564 -0.14168 RFO step: Lambda0=1.191246983D-03 Lambda=-3.14843587D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.03662527 RMS(Int)= 0.00065044 Iteration 2 RMS(Cart)= 0.00082561 RMS(Int)= 0.00026587 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00026587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09334 -0.00615 0.00000 -0.01833 -0.01871 2.07463 R2 2.07786 -0.00042 0.00000 0.00146 0.00120 2.07906 R3 2.61616 -0.01181 0.00000 -0.00324 -0.00324 2.61292 R4 4.88255 0.00879 0.00000 -0.15834 -0.15810 4.72445 R5 4.84730 -0.00067 0.00000 -0.20021 -0.19993 4.64737 R6 4.93784 -0.00230 0.00000 -0.10886 -0.10910 4.82874 R7 2.07659 -0.00048 0.00000 0.00001 0.00001 2.07660 R8 2.07685 -0.00041 0.00000 -0.00151 -0.00151 2.07534 R9 2.08403 -0.00003 0.00000 -0.00119 -0.00119 2.08284 R10 2.63612 0.01149 0.00000 0.00267 0.00267 2.63878 R11 2.60913 0.00095 0.00000 0.00533 0.00533 2.61447 R12 2.08369 0.00016 0.00000 -0.00046 -0.00046 2.08323 R13 2.59680 0.00165 0.00000 0.01375 0.01375 2.61055 R14 2.08089 -0.00019 0.00000 0.00051 0.00051 2.08140 R15 2.08299 0.00038 0.00000 -0.01950 -0.01950 2.06349 R16 2.07186 0.00089 0.00000 0.00174 0.00174 2.07359 R17 2.07873 0.00051 0.00000 -0.00070 -0.00070 2.07803 A1 2.02494 0.00302 0.00000 -0.01442 -0.01463 2.01031 A2 2.09778 -0.00220 0.00000 -0.00749 -0.00701 2.09078 A3 2.07064 -0.00050 0.00000 0.01606 0.01566 2.08630 A4 2.35987 0.00966 0.00000 0.01293 0.01261 2.37248 A5 2.10500 -0.00018 0.00000 -0.00150 -0.00150 2.10350 A6 2.11038 -0.00064 0.00000 0.00013 0.00013 2.11051 A7 2.02186 0.00038 0.00000 0.00140 0.00140 2.02326 A8 2.07477 -0.00461 0.00000 0.00231 0.00231 2.07708 A9 2.06802 -0.00316 0.00000 0.00816 0.00816 2.07619 A10 2.12109 0.00858 0.00000 -0.01093 -0.01093 2.11016 A11 2.06425 -0.00390 0.00000 -0.01032 -0.01052 2.05373 A12 2.11539 0.00655 0.00000 0.00475 0.00457 2.11996 A13 2.08049 -0.00166 0.00000 0.01255 0.01240 2.09288 A14 2.11791 0.00326 0.00000 0.00824 0.00792 2.12582 A15 2.09293 -0.00682 0.00000 0.00761 0.00728 2.10022 A16 1.98419 0.00179 0.00000 0.00253 0.00217 1.98637 A17 0.92519 0.01666 0.00000 0.05423 0.05428 0.97947 A18 0.73963 -0.00025 0.00000 0.01741 0.01759 0.75723 A19 1.17107 0.01309 0.00000 0.05588 0.05592 1.22699 A20 1.18811 0.01423 0.00000 0.06373 0.06409 1.25220 A21 2.11166 -0.00094 0.00000 -0.00643 -0.00643 2.10523 A22 2.11408 0.00098 0.00000 0.00416 0.00416 2.11825 A23 2.00979 -0.00043 0.00000 0.00229 0.00229 2.01208 D1 2.71129 0.00015 0.00000 -0.00403 -0.00401 2.70728 D2 -0.09602 0.00165 0.00000 -0.00440 -0.00438 -0.10040 D3 0.02967 -0.00142 0.00000 0.01370 0.01398 0.04366 D4 -2.77764 0.00008 0.00000 0.01333 0.01361 -2.76402 D5 -1.79304 -0.00049 0.00000 -0.04432 -0.04462 -1.83766 D6 1.68284 0.00101 0.00000 -0.04469 -0.04499 1.63784 D7 -0.03093 0.00070 0.00000 0.02842 0.02851 -0.00242 D8 -0.07671 -0.00187 0.00000 0.02548 0.02537 -0.05134 D9 -2.98734 -0.00650 0.00000 -0.01059 -0.01049 -2.99783 D10 2.85185 0.00215 0.00000 0.02406 0.02396 2.87581 D11 -0.05878 -0.00248 0.00000 -0.01201 -0.01190 -0.07068 D12 -2.69787 -0.00190 0.00000 0.01250 0.01244 -2.68544 D13 -0.02269 -0.00589 0.00000 0.05898 0.05904 0.03636 D14 0.65595 -0.00572 0.00000 0.01460 0.01454 0.67049 D15 -2.95205 -0.00972 0.00000 0.06108 0.06115 -2.89090 D16 2.97583 0.00178 0.00000 -0.01725 -0.01713 2.95870 D17 -0.50832 0.00036 0.00000 -0.01675 -0.01663 -0.52495 D18 0.06730 -0.00262 0.00000 -0.05068 -0.05080 0.01651 D19 2.86634 -0.00403 0.00000 -0.05018 -0.05030 2.81604 D20 1.88770 0.00265 0.00000 -0.01397 -0.01401 1.87369 D21 2.30277 -0.00063 0.00000 -0.01157 -0.01074 2.29203 D22 1.49957 0.00445 0.00000 -0.00951 -0.01028 1.48929 D23 -1.68664 -0.00046 0.00000 0.03049 0.03044 -1.65621 D24 -1.27157 -0.00375 0.00000 0.03289 0.03371 -1.23786 D25 -2.07477 0.00134 0.00000 0.03494 0.03416 -2.04061 Item Value Threshold Converged? Maximum Force 0.016659 0.000450 NO RMS Force 0.005090 0.000300 NO Maximum Displacement 0.102328 0.001800 NO RMS Displacement 0.036383 0.001200 NO Predicted change in Energy=-8.668232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.581953 -1.280657 1.304112 2 1 0 1.264749 -2.018003 0.862096 3 1 0 0.945827 -0.797674 2.223212 4 6 0 -0.778738 -1.384210 1.081300 5 1 0 -1.495369 -0.952449 1.793749 6 1 0 -1.181987 -2.138102 0.392004 7 6 0 0.664676 1.259064 0.348587 8 1 0 1.132967 2.075416 0.922259 9 6 0 -0.722948 1.250373 0.192671 10 1 0 -1.299788 2.042676 0.697443 11 6 0 1.423454 0.149454 0.021268 12 1 0 1.192829 -0.472587 -0.857953 13 1 0 2.459570 0.071340 0.356999 14 6 0 -1.378810 0.171597 -0.368112 15 1 0 -2.473215 0.101545 -0.330230 16 1 0 -0.893311 -0.464422 -1.122424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097847 0.000000 3 H 1.100192 1.855681 0.000000 4 C 1.382696 2.150717 2.149910 0.000000 5 H 2.159336 3.101876 2.483512 1.098890 0.000000 6 H 2.163016 2.494380 3.110895 1.098222 1.862490 7 C 2.714784 3.370897 2.797041 3.099550 3.412488 8 H 3.422375 4.095982 3.159454 3.955872 4.103122 9 C 3.056825 3.883471 3.332027 2.780972 2.830638 10 H 3.866980 4.805525 3.929165 3.487461 3.195451 11 C 2.097386 2.330246 2.444123 2.885384 3.588231 12 H 2.387607 2.313450 3.108097 2.911844 3.806336 13 H 2.500073 2.459283 2.555260 3.623518 4.330582 14 C 2.958034 3.646391 3.613639 2.209394 2.439408 15 H 3.730363 4.459429 4.361022 2.659161 2.564834 16 H 2.954779 3.318005 3.832332 2.390720 3.017401 6 7 8 9 10 6 H 0.000000 7 C 3.866884 0.000000 8 H 4.836726 1.102192 0.000000 9 C 3.425232 1.396383 2.158104 0.000000 10 H 4.193575 2.143563 2.443339 1.102399 0.000000 11 C 3.486930 1.383516 2.146043 2.418355 3.384900 12 H 3.158494 2.175615 3.108868 2.782553 3.867679 13 H 4.259554 2.152303 2.468951 3.397874 4.258502 14 C 2.439514 2.423237 3.405673 1.381445 2.154667 15 H 2.684197 3.412770 4.297609 2.157931 2.490187 16 H 2.275529 2.749836 3.838920 2.167722 3.124529 11 12 13 14 15 11 C 0.000000 12 H 1.101431 0.000000 13 H 1.091950 1.837552 0.000000 14 C 2.829274 2.695968 3.907557 0.000000 15 H 3.912783 3.748066 4.980519 1.097299 0.000000 16 H 2.655611 2.102853 3.703721 1.099644 1.855799 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 -1.528371 0.512717 -0.276365 2 1 0 -2.117651 1.039699 0.485413 3 1 0 -1.450968 1.026154 -1.246321 4 6 0 -1.409699 -0.863820 -0.222402 5 1 0 -1.198527 -1.441886 -1.132790 6 1 0 -1.817768 -1.432723 0.623719 7 6 0 1.163654 0.863359 -0.266177 8 1 0 1.665251 1.494301 -1.017935 9 6 0 1.348513 -0.520005 -0.311066 10 1 0 1.955476 -0.928890 -1.135501 11 6 0 0.180361 1.423383 0.529829 12 1 0 -0.053438 1.025353 1.529859 13 1 0 -0.115805 2.465011 0.389644 14 6 0 0.617549 -1.371683 0.494369 15 1 0 0.646302 -2.456516 0.331963 16 1 0 0.255081 -1.054214 1.482825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3795574 3.7726288 2.4238851 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 141.8925554050 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997920 -0.005242 -0.000087 -0.064244 Ang= -7.39 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) = 0.112483384788 A.U. after 13 cycles NFock= 12 Conv=0.99D-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 -0.014300813 -0.008367867 0.003750845 2 1 0.001390040 -0.001912226 -0.000722276 3 1 0.000631898 0.001951722 -0.001719149 4 6 0.009696172 0.002740420 0.002096365 5 1 0.000258768 0.000058665 -0.001054666 6 1 0.000197183 0.000050714 0.000357552 7 6 0.010729666 -0.008000427 0.002279842 8 1 -0.001212391 0.000166808 0.000329518 9 6 -0.011897260 -0.007461267 -0.004113329 10 1 -0.000784329 0.000490053 -0.001771223 11 6 -0.001673134 0.009677537 -0.004779615 12 1 -0.002536485 -0.000654030 0.001561560 13 1 0.006001721 0.002102852 0.000628832 14 6 0.003792440 0.009184123 0.002536729 15 1 0.000193391 -0.000171508 0.000476724 16 1 -0.000486868 0.000144429 0.000142290 ------------------------------------------------------------------- Cartesian Forces: Max 0.014300813 RMS 0.004761803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010429464 RMS 0.002806436 Search for a saddle point. Step number 22 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.45090 0.00334 0.00522 0.01517 0.01619 Eigenvalues --- 0.01993 0.02876 0.03210 0.03480 0.04490 Eigenvalues --- 0.05189 0.05776 0.06562 0.07825 0.08404 Eigenvalues --- 0.09344 0.09676 0.10484 0.11468 0.12004 Eigenvalues --- 0.12369 0.12629 0.13653 0.15693 0.25630 Eigenvalues --- 0.28918 0.30233 0.30938 0.32095 0.32763 Eigenvalues --- 0.32982 0.35000 0.35161 0.36396 0.37325 Eigenvalues --- 0.47778 0.51071 0.53558 0.64456 0.81703 Eigenvalues --- 1.01872 2.25077 Eigenvectors required to have negative eigenvalues: A17 A20 D1 A19 D17 1 0.37616 0.36893 0.31688 0.27265 0.26754 D19 D4 R4 R3 D6 1 0.25384 -0.24145 0.23200 -0.22495 -0.13996 RFO step: Lambda0=3.478045656D-04 Lambda=-1.54181627D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02574156 RMS(Int)= 0.00058074 Iteration 2 RMS(Cart)= 0.00094480 RMS(Int)= 0.00020664 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00020664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07463 0.00170 0.00000 0.00526 0.00509 2.07972 R2 2.07906 -0.00060 0.00000 -0.00039 -0.00037 2.07870 R3 2.61292 -0.01043 0.00000 -0.00168 -0.00168 2.61124 R4 4.72445 0.00432 0.00000 0.11374 0.11380 4.83825 R5 4.64737 0.00219 0.00000 0.16055 0.16086 4.80824 R6 4.82874 -0.00046 0.00000 0.05525 0.05495 4.88369 R7 2.07660 -0.00083 0.00000 0.00036 0.00036 2.07696 R8 2.07534 -0.00033 0.00000 0.00213 0.00213 2.07747 R9 2.08284 -0.00022 0.00000 0.00008 0.00008 2.08292 R10 2.63878 0.00942 0.00000 0.00239 0.00239 2.64117 R11 2.61447 -0.00474 0.00000 -0.00611 -0.00611 2.60835 R12 2.08323 -0.00005 0.00000 -0.00056 -0.00056 2.08267 R13 2.61055 -0.01009 0.00000 -0.00631 -0.00631 2.60424 R14 2.08140 -0.00035 0.00000 -0.00232 -0.00232 2.07908 R15 2.06349 0.00494 0.00000 0.01021 0.01021 2.07369 R16 2.07359 -0.00017 0.00000 0.00184 0.00184 2.07543 R17 2.07803 -0.00040 0.00000 0.00121 0.00121 2.07923 A1 2.01031 0.00002 0.00000 -0.00543 -0.00559 2.00472 A2 2.09078 0.00139 0.00000 0.00813 0.00854 2.09932 A3 2.08630 0.00024 0.00000 0.00740 0.00682 2.09311 A4 2.37248 -0.00032 0.00000 -0.02711 -0.02719 2.34529 A5 2.10350 0.00063 0.00000 -0.00335 -0.00398 2.09952 A6 2.11051 -0.00037 0.00000 -0.01125 -0.01188 2.09863 A7 2.02326 -0.00018 0.00000 -0.00390 -0.00457 2.01869 A8 2.07708 -0.00285 0.00000 -0.00754 -0.00760 2.06948 A9 2.07619 -0.00088 0.00000 0.00566 0.00562 2.08180 A10 2.11016 0.00412 0.00000 0.00541 0.00535 2.11552 A11 2.05373 -0.00021 0.00000 0.00717 0.00714 2.06086 A12 2.11996 0.00260 0.00000 -0.00448 -0.00452 2.11544 A13 2.09288 -0.00214 0.00000 -0.00001 -0.00005 2.09283 A14 2.12582 -0.00104 0.00000 -0.00367 -0.00366 2.12216 A15 2.10022 -0.00040 0.00000 -0.01001 -0.01001 2.09021 A16 1.98637 0.00154 0.00000 0.01265 0.01265 1.99901 A17 0.97947 0.00412 0.00000 -0.03215 -0.03213 0.94734 A18 0.75723 0.00010 0.00000 -0.01750 -0.01744 0.73978 A19 1.22699 0.00453 0.00000 -0.03919 -0.03922 1.18776 A20 1.25220 0.00259 0.00000 -0.03063 -0.03049 1.22171 A21 2.10523 -0.00029 0.00000 -0.00319 -0.00332 2.10191 A22 2.11825 0.00053 0.00000 0.00029 0.00017 2.11841 A23 2.01208 -0.00013 0.00000 -0.00587 -0.00601 2.00607 D1 2.70728 0.00174 0.00000 -0.01040 -0.01018 2.69710 D2 -0.10040 0.00149 0.00000 0.05555 0.05563 -0.04477 D3 0.04366 -0.00211 0.00000 -0.03258 -0.03233 0.01132 D4 -2.76402 -0.00236 0.00000 0.03337 0.03347 -2.73055 D5 -1.83766 0.00147 0.00000 0.02381 0.02355 -1.81411 D6 1.63784 0.00122 0.00000 0.08976 0.08936 1.72721 D7 -0.00242 0.00126 0.00000 -0.04133 -0.04116 -0.04358 D8 -0.05134 -0.00031 0.00000 0.01718 0.01723 -0.03411 D9 -2.99783 -0.00152 0.00000 0.00164 0.00166 -2.99617 D10 2.87581 0.00166 0.00000 0.03678 0.03676 2.91257 D11 -0.07068 0.00045 0.00000 0.02124 0.02119 -0.04950 D12 -2.68544 -0.00145 0.00000 -0.01815 -0.01813 -2.70356 D13 0.03636 -0.00082 0.00000 -0.01813 -0.01807 0.01828 D14 0.67049 -0.00318 0.00000 -0.03614 -0.03620 0.63429 D15 -2.89090 -0.00255 0.00000 -0.03612 -0.03614 -2.92704 D16 2.95870 0.00026 0.00000 0.00413 0.00410 2.96280 D17 -0.52495 0.00061 0.00000 -0.02749 -0.02748 -0.55244 D18 0.01651 -0.00120 0.00000 -0.01252 -0.01253 0.00398 D19 2.81604 -0.00085 0.00000 -0.04414 -0.04411 2.77193 D20 1.87369 0.00037 0.00000 0.00760 0.00739 1.88108 D21 2.29203 -0.00082 0.00000 0.00460 0.00490 2.29694 D22 1.48929 0.00005 0.00000 0.01338 0.01332 1.50261 D23 -1.65621 0.00041 0.00000 0.00440 0.00418 -1.65203 D24 -1.23786 -0.00078 0.00000 0.00141 0.00169 -1.23617 D25 -2.04061 0.00009 0.00000 0.01019 0.01011 -2.03050 Item Value Threshold Converged? Maximum Force 0.010429 0.000450 NO RMS Force 0.002806 0.000300 NO Maximum Displacement 0.078322 0.001800 NO RMS Displacement 0.026042 0.001200 NO Predicted change in Energy=-6.527560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571716 -1.294019 1.295079 2 1 0 1.241579 -2.046678 0.852383 3 1 0 0.955696 -0.811955 2.206217 4 6 0 -0.790048 -1.353750 1.068308 5 1 0 -1.492082 -0.912076 1.789450 6 1 0 -1.208304 -2.128599 0.410096 7 6 0 0.665134 1.251761 0.362121 8 1 0 1.120305 2.075420 0.935989 9 6 0 -0.723157 1.236389 0.201417 10 1 0 -1.310194 2.034045 0.684910 11 6 0 1.436620 0.158810 0.022346 12 1 0 1.195043 -0.468901 -0.848323 13 1 0 2.485924 0.112786 0.340190 14 6 0 -1.365500 0.151807 -0.355582 15 1 0 -2.460836 0.077809 -0.324613 16 1 0 -0.880036 -0.469489 -1.123006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100542 0.000000 3 H 1.099999 1.854491 0.000000 4 C 1.381808 2.157378 2.153137 0.000000 5 H 2.156281 3.104564 2.485023 1.099079 0.000000 6 H 2.155967 2.490835 3.105238 1.099351 1.860935 7 C 2.712956 3.384131 2.782812 3.066748 3.372394 8 H 3.432640 4.124729 3.158720 3.927616 4.059322 9 C 3.045613 3.881040 3.321669 2.732178 2.780107 10 H 3.871679 4.815796 3.943140 3.448869 3.151622 11 C 2.116276 2.364568 2.437820 2.887893 3.584237 12 H 2.379817 2.320333 3.083048 2.897761 3.791424 13 H 2.560294 2.544409 2.584337 3.662359 4.356056 14 C 2.927098 3.617924 3.588816 2.150654 2.397714 15 H 3.701579 4.427938 4.343900 2.604059 2.527373 16 H 2.938464 3.300142 3.817188 2.364714 3.008801 6 7 8 9 10 6 H 0.000000 7 C 3.865088 0.000000 8 H 4.834539 1.102234 0.000000 9 C 3.406180 1.397646 2.154512 0.000000 10 H 4.172950 2.148973 2.443784 1.102103 0.000000 11 C 3.518269 1.380282 2.146670 2.420306 3.391237 12 H 3.180298 2.169483 3.108525 2.772988 3.858984 13 H 4.321576 2.147794 2.464106 3.402931 4.268557 14 C 2.410648 2.418361 3.398186 1.378104 2.151395 15 H 2.641376 3.409026 4.290005 2.153728 2.483943 16 H 2.282719 2.748792 3.836325 2.165348 3.117896 11 12 13 14 15 11 C 0.000000 12 H 1.100203 0.000000 13 H 1.097352 1.848593 0.000000 14 C 2.827500 2.680383 3.913960 0.000000 15 H 3.913708 3.733446 4.991354 1.098270 0.000000 16 H 2.659604 2.093181 3.716137 1.100283 1.853617 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 -1.492089 0.609541 -0.274893 2 1 0 -2.059064 1.167635 0.485542 3 1 0 -1.370418 1.130658 -1.235949 4 6 0 -1.432657 -0.770138 -0.226446 5 1 0 -1.253598 -1.349871 -1.142864 6 1 0 -1.916204 -1.316654 0.595793 7 6 0 1.215793 0.775366 -0.271936 8 1 0 1.773638 1.352104 -1.027650 9 6 0 1.294282 -0.619712 -0.303715 10 1 0 1.886896 -1.087783 -1.106430 11 6 0 0.291495 1.421791 0.523668 12 1 0 0.015541 1.036039 1.516387 13 1 0 0.109347 2.495006 0.385054 14 6 0 0.491189 -1.398557 0.501028 15 1 0 0.439875 -2.485274 0.350664 16 1 0 0.165907 -1.051606 1.493218 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3780196 3.8315458 2.4455098 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 142.1227946533 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999343 0.002656 0.001895 0.036091 Ang= 4.15 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) = 0.111803634046 A.U. after 14 cycles NFock= 13 Conv=0.18D-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 -0.005316620 -0.004173808 0.001499246 2 1 -0.000393159 -0.000252701 -0.000312446 3 1 0.000165421 0.001374821 -0.001200997 4 6 0.004863954 -0.001065404 0.002824520 5 1 0.000019864 -0.000223003 0.000007583 6 1 -0.000151234 0.000088859 0.000077381 7 6 0.004291822 -0.001797270 0.002270222 8 1 -0.000618149 0.000023654 0.000321390 9 6 -0.003976808 -0.000654460 -0.001500752 10 1 -0.000307619 0.000271701 -0.000855396 11 6 0.001545961 0.004419068 -0.002224443 12 1 -0.001031173 -0.000883015 0.000614343 13 1 0.001627664 0.000157706 0.000006865 14 6 -0.000455422 0.002453195 -0.001185536 15 1 0.000033203 -0.000042094 0.000196113 16 1 -0.000297705 0.000302751 -0.000538091 ------------------------------------------------------------------- Cartesian Forces: Max 0.005316620 RMS 0.001887776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009406312 RMS 0.002812315 Search for a saddle point. Step number 23 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.42816 0.00319 0.00593 0.01459 0.01621 Eigenvalues --- 0.01980 0.02818 0.02942 0.03556 0.04505 Eigenvalues --- 0.05191 0.05801 0.06575 0.07882 0.08268 Eigenvalues --- 0.09212 0.09543 0.10396 0.11478 0.11945 Eigenvalues --- 0.12359 0.12670 0.13626 0.15734 0.25249 Eigenvalues --- 0.28950 0.30195 0.30939 0.32109 0.32784 Eigenvalues --- 0.32997 0.34999 0.35138 0.36396 0.37323 Eigenvalues --- 0.47807 0.51718 0.53506 0.64100 0.81766 Eigenvalues --- 1.02110 2.25654 Eigenvectors required to have negative eigenvalues: A20 A17 D1 A19 R4 1 0.38101 0.37874 0.32705 0.27076 0.25625 D17 R3 D4 D19 D7 1 0.24512 -0.22633 -0.20290 0.19452 -0.15982 RFO step: Lambda0=4.343260199D-04 Lambda=-5.62570486D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02073008 RMS(Int)= 0.00023982 Iteration 2 RMS(Cart)= 0.00033409 RMS(Int)= 0.00007156 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07972 -0.00066 0.00000 -0.00340 -0.00332 2.07640 R2 2.07870 -0.00084 0.00000 0.00084 0.00091 2.07961 R3 2.61124 -0.00509 0.00000 0.00121 0.00121 2.61245 R4 4.83825 0.00622 0.00000 0.03123 0.03133 4.86958 R5 4.80824 -0.00009 0.00000 0.09203 0.09192 4.90016 R6 4.88369 -0.00157 0.00000 -0.01237 -0.01242 4.87127 R7 2.07696 -0.00010 0.00000 0.00136 0.00136 2.07832 R8 2.07747 -0.00005 0.00000 0.00055 0.00055 2.07802 R9 2.08292 -0.00007 0.00000 -0.00095 -0.00095 2.08197 R10 2.64117 0.00539 0.00000 -0.00006 -0.00006 2.64111 R11 2.60835 0.00087 0.00000 0.00390 0.00390 2.61225 R12 2.08267 -0.00001 0.00000 -0.00094 -0.00094 2.08174 R13 2.60424 -0.00118 0.00000 0.00768 0.00768 2.61192 R14 2.07908 0.00024 0.00000 0.00034 0.00034 2.07942 R15 2.07369 0.00179 0.00000 0.00044 0.00044 2.07414 R16 2.07543 -0.00002 0.00000 -0.00012 -0.00012 2.07531 R17 2.07923 0.00007 0.00000 0.00025 0.00025 2.07949 A1 2.00472 0.00279 0.00000 0.00184 0.00190 2.00662 A2 2.09932 -0.00110 0.00000 -0.00534 -0.00549 2.09383 A3 2.09311 -0.00152 0.00000 -0.00173 -0.00178 2.09133 A4 2.34529 0.00727 0.00000 0.00174 0.00162 2.34691 A5 2.09952 -0.00007 0.00000 -0.00528 -0.00548 2.09404 A6 2.09863 0.00022 0.00000 -0.00074 -0.00094 2.09769 A7 2.01869 -0.00017 0.00000 -0.00692 -0.00715 2.01154 A8 2.06948 -0.00216 0.00000 -0.00303 -0.00308 2.06641 A9 2.08180 -0.00201 0.00000 0.00803 0.00800 2.08980 A10 2.11552 0.00460 0.00000 -0.00221 -0.00225 2.11327 A11 2.06086 -0.00121 0.00000 0.00771 0.00770 2.06857 A12 2.11544 0.00319 0.00000 -0.00212 -0.00212 2.11332 A13 2.09283 -0.00168 0.00000 -0.00460 -0.00461 2.08823 A14 2.12216 0.00095 0.00000 -0.00174 -0.00174 2.12042 A15 2.09021 -0.00199 0.00000 -0.00688 -0.00688 2.08333 A16 1.99901 0.00017 0.00000 0.00909 0.00909 2.00811 A17 0.94734 0.00941 0.00000 -0.01586 -0.01587 0.93147 A18 0.73978 0.00055 0.00000 -0.00596 -0.00615 0.73363 A19 1.18776 0.00754 0.00000 -0.02041 -0.02038 1.16738 A20 1.22171 0.00762 0.00000 -0.01275 -0.01282 1.20889 A21 2.10191 -0.00018 0.00000 -0.00528 -0.00539 2.09652 A22 2.11841 0.00013 0.00000 -0.00211 -0.00222 2.11619 A23 2.00607 -0.00007 0.00000 -0.00119 -0.00131 2.00476 D1 2.69710 0.00024 0.00000 -0.02520 -0.02522 2.67188 D2 -0.04477 0.00033 0.00000 0.01364 0.01357 -0.03120 D3 0.01132 -0.00091 0.00000 -0.01260 -0.01255 -0.00123 D4 -2.73055 -0.00081 0.00000 0.02624 0.02624 -2.70431 D5 -1.81411 0.00037 0.00000 0.02109 0.02115 -1.79296 D6 1.72721 0.00047 0.00000 0.05993 0.05993 1.78714 D7 -0.04358 -0.00019 0.00000 -0.03039 -0.03042 -0.07399 D8 -0.03411 -0.00152 0.00000 0.01552 0.01555 -0.01856 D9 -2.99617 -0.00321 0.00000 0.00970 0.00971 -2.98646 D10 2.91257 0.00075 0.00000 0.03282 0.03281 2.94537 D11 -0.04950 -0.00094 0.00000 0.02700 0.02697 -0.02253 D12 -2.70356 -0.00131 0.00000 -0.01146 -0.01144 -2.71500 D13 0.01828 -0.00372 0.00000 -0.00805 -0.00803 0.01026 D14 0.63429 -0.00359 0.00000 -0.02766 -0.02769 0.60660 D15 -2.92704 -0.00600 0.00000 -0.02426 -0.02428 -2.95132 D16 2.96280 0.00071 0.00000 -0.00558 -0.00561 2.95719 D17 -0.55244 0.00030 0.00000 -0.03302 -0.03301 -0.58545 D18 0.00398 -0.00107 0.00000 -0.01276 -0.01277 -0.00878 D19 2.77193 -0.00148 0.00000 -0.04019 -0.04016 2.73177 D20 1.88108 0.00129 0.00000 -0.00310 -0.00309 1.87799 D21 2.29694 0.00008 0.00000 -0.00396 -0.00404 2.29290 D22 1.50261 0.00192 0.00000 -0.00248 -0.00241 1.50020 D23 -1.65203 -0.00072 0.00000 -0.00211 -0.00210 -1.65413 D24 -1.23617 -0.00194 0.00000 -0.00297 -0.00304 -1.23921 D25 -2.03050 -0.00009 0.00000 -0.00148 -0.00142 -2.03192 Item Value Threshold Converged? Maximum Force 0.009406 0.000450 NO RMS Force 0.002812 0.000300 NO Maximum Displacement 0.054732 0.001800 NO RMS Displacement 0.020652 0.001200 NO Predicted change in Energy=-7.055916D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569123 -1.295143 1.279079 2 1 0 1.216964 -2.066876 0.840837 3 1 0 0.968244 -0.812490 2.183958 4 6 0 -0.796497 -1.338751 1.068502 5 1 0 -1.480650 -0.892733 1.805087 6 1 0 -1.234029 -2.127151 0.439058 7 6 0 0.665666 1.248838 0.379162 8 1 0 1.109191 2.072573 0.961022 9 6 0 -0.720732 1.230504 0.203390 10 1 0 -1.320377 2.029615 0.667490 11 6 0 1.444496 0.163506 0.023704 12 1 0 1.196820 -0.460885 -0.847867 13 1 0 2.496541 0.130992 0.334899 14 6 0 -1.354750 0.137049 -0.355860 15 1 0 -2.450095 0.062209 -0.329823 16 1 0 -0.868053 -0.467898 -1.135656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098784 0.000000 3 H 1.100480 1.854540 0.000000 4 C 1.382448 2.153142 2.153022 0.000000 5 H 2.154110 3.096048 2.479327 1.099798 0.000000 6 H 2.156207 2.484437 3.102098 1.099640 1.857591 7 C 2.700186 3.392790 2.756431 3.051021 3.350561 8 H 3.425543 4.142595 3.136723 3.909007 4.026507 9 C 3.033105 3.877333 3.308944 2.712053 2.766052 10 H 3.872759 4.821761 3.951585 3.432369 3.140053 11 C 2.114214 2.386227 2.417868 2.893170 3.584055 12 H 2.369365 2.330521 3.060692 2.901109 3.793877 13 H 2.576873 2.593051 2.577765 3.680003 4.362054 14 C 2.902669 3.592085 3.570518 2.125662 2.397080 15 H 3.680577 4.398950 4.332347 2.579223 2.531714 16 H 2.929293 3.287940 3.809274 2.371038 3.033765 6 7 8 9 10 6 H 0.000000 7 C 3.874239 0.000000 8 H 4.837438 1.101733 0.000000 9 C 3.404829 1.397616 2.152140 0.000000 10 H 4.163933 2.153395 2.447612 1.101608 0.000000 11 C 3.548820 1.382343 2.153029 2.420534 3.397256 12 H 3.215843 2.170456 3.114189 2.764588 3.851646 13 H 4.362019 2.145610 2.467085 3.402509 4.276008 14 C 2.402721 2.420416 3.398741 1.382166 2.151798 15 H 2.619788 3.408623 4.286766 2.154048 2.478222 16 H 2.316632 2.755748 3.841816 2.167791 3.113439 11 12 13 14 15 11 C 0.000000 12 H 1.100383 0.000000 13 H 1.097587 1.854327 0.000000 14 C 2.824986 2.666478 3.912751 0.000000 15 H 3.911915 3.720482 4.991572 1.098208 0.000000 16 H 2.662831 2.084844 3.720443 1.100416 1.852900 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 -1.442193 0.701365 -0.265651 2 1 0 -1.993804 1.275079 0.491913 3 1 0 -1.279184 1.226836 -1.218733 4 6 0 -1.465596 -0.680602 -0.237696 5 1 0 -1.322645 -1.251565 -1.166740 6 1 0 -2.010819 -1.208417 0.558137 7 6 0 1.257932 0.693856 -0.282311 8 1 0 1.852724 1.221286 -1.045105 9 6 0 1.245686 -0.703617 -0.298139 10 1 0 1.816175 -1.225765 -1.082642 11 6 0 0.388627 1.406067 0.522635 12 1 0 0.087048 1.033959 1.513307 13 1 0 0.294060 2.490876 0.385004 14 6 0 0.382183 -1.418884 0.510031 15 1 0 0.259924 -2.500537 0.364639 16 1 0 0.096692 -1.050853 1.507008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3755270 3.8626770 2.4605039 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 142.2331078106 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999451 0.000848 0.001142 0.033110 Ang= 3.80 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) = 0.111728450398 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 0.000268516 -0.000711078 0.001326498 2 1 0.000745366 -0.000517323 -0.000977553 3 1 0.000015264 0.000502995 -0.000734831 4 6 -0.000764867 0.000913923 0.000170358 5 1 -0.000005416 -0.000072822 -0.000016883 6 1 0.000075012 -0.000061499 -0.000244272 7 6 -0.000972014 0.000015981 -0.000052604 8 1 0.000081116 -0.000181043 0.000161961 9 6 -0.000393392 -0.000471686 -0.001123697 10 1 0.000072373 0.000236804 -0.000196701 11 6 -0.000452545 0.001054772 0.000910272 12 1 0.000075456 -0.000046871 0.000019317 13 1 0.001170620 -0.000860051 -0.000053732 14 6 0.000552032 0.000073587 0.001180053 15 1 -0.000302528 0.000059592 -0.000070541 16 1 -0.000164994 0.000064718 -0.000297647 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326498 RMS 0.000565990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001851238 RMS 0.000446390 Search for a saddle point. Step number 24 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.42659 0.00046 0.00712 0.01249 0.01554 Eigenvalues --- 0.01971 0.02812 0.02914 0.03565 0.04531 Eigenvalues --- 0.05204 0.05784 0.06666 0.07911 0.08225 Eigenvalues --- 0.09112 0.09598 0.10426 0.11490 0.11962 Eigenvalues --- 0.12405 0.12698 0.13644 0.15767 0.25288 Eigenvalues --- 0.28978 0.30199 0.30939 0.32121 0.32824 Eigenvalues --- 0.33001 0.34999 0.35143 0.36405 0.37324 Eigenvalues --- 0.47859 0.52047 0.53715 0.64396 0.81828 Eigenvalues --- 1.02230 2.25867 Eigenvectors required to have negative eigenvalues: A20 A17 D1 A19 R4 1 0.38435 0.38130 0.32993 0.27524 0.24328 D17 R3 D4 D19 D7 1 0.24311 -0.22751 -0.19527 0.19273 -0.15902 RFO step: Lambda0=6.255348739D-10 Lambda=-4.90006508D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11883758 RMS(Int)= 0.01283429 Iteration 2 RMS(Cart)= 0.01925685 RMS(Int)= 0.00142498 Iteration 3 RMS(Cart)= 0.00027699 RMS(Int)= 0.00139306 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00139306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07640 0.00106 0.00000 0.00589 0.00776 2.08416 R2 2.07961 -0.00029 0.00000 -0.00474 -0.00268 2.07692 R3 2.61245 0.00068 0.00000 0.00681 0.00681 2.61925 R4 4.86958 -0.00012 0.00000 0.05449 0.05518 4.92476 R5 4.90016 -0.00004 0.00000 0.19532 0.19481 5.09496 R6 4.87127 -0.00026 0.00000 -0.18906 -0.19098 4.68029 R7 2.07832 -0.00004 0.00000 0.00160 0.00160 2.07992 R8 2.07802 0.00015 0.00000 0.00569 0.00569 2.08371 R9 2.08197 -0.00002 0.00000 -0.00301 -0.00301 2.07896 R10 2.64111 0.00030 0.00000 -0.00502 -0.00502 2.63609 R11 2.61225 0.00037 0.00000 0.01283 0.01283 2.62508 R12 2.08174 0.00005 0.00000 -0.00183 -0.00183 2.07991 R13 2.61192 -0.00052 0.00000 0.02465 0.02465 2.63656 R14 2.07942 -0.00001 0.00000 0.00067 0.00067 2.08009 R15 2.07414 0.00132 0.00000 0.01149 0.01149 2.08563 R16 2.07531 0.00030 0.00000 0.00787 0.00787 2.08318 R17 2.07949 0.00010 0.00000 0.00358 0.00358 2.08307 A1 2.00662 0.00014 0.00000 0.01467 0.01559 2.02221 A2 2.09383 0.00021 0.00000 -0.00198 -0.00243 2.09140 A3 2.09133 0.00000 0.00000 0.01965 0.01606 2.10739 A4 2.34691 -0.00056 0.00000 -0.01779 -0.01822 2.32869 A5 2.09404 0.00014 0.00000 -0.01218 -0.01515 2.07889 A6 2.09769 -0.00020 0.00000 -0.02722 -0.03020 2.06749 A7 2.01154 0.00008 0.00000 -0.01423 -0.01773 1.99382 A8 2.06641 -0.00006 0.00000 -0.00051 -0.00061 2.06580 A9 2.08980 -0.00026 0.00000 0.02084 0.02076 2.11057 A10 2.11327 0.00036 0.00000 -0.01649 -0.01657 2.09669 A11 2.06857 -0.00036 0.00000 0.01283 0.01278 2.08135 A12 2.11332 0.00052 0.00000 -0.01219 -0.01224 2.10108 A13 2.08823 -0.00019 0.00000 0.00224 0.00218 2.09041 A14 2.12042 -0.00087 0.00000 0.02015 0.02017 2.14059 A15 2.08333 0.00185 0.00000 0.00504 0.00501 2.08834 A16 2.00811 -0.00092 0.00000 -0.02003 -0.02009 1.98801 A17 0.93147 -0.00021 0.00000 0.00008 0.00024 0.93171 A18 0.73363 0.00020 0.00000 0.00271 -0.00021 0.73342 A19 1.16738 -0.00023 0.00000 -0.04705 -0.04802 1.11937 A20 1.20889 -0.00011 0.00000 0.03161 0.03000 1.23889 A21 2.09652 -0.00015 0.00000 -0.02248 -0.02341 2.07311 A22 2.11619 0.00014 0.00000 0.00607 0.00515 2.12134 A23 2.00476 -0.00009 0.00000 -0.01130 -0.01234 1.99242 D1 2.67188 0.00037 0.00000 0.06525 0.06627 2.73816 D2 -0.03120 0.00032 0.00000 0.20815 0.20809 0.17689 D3 -0.00123 -0.00051 0.00000 -0.01652 -0.01544 -0.01667 D4 -2.70431 -0.00056 0.00000 0.12637 0.12638 -2.57793 D5 -1.79296 0.00001 0.00000 0.16473 0.16424 -1.62872 D6 1.78714 -0.00004 0.00000 0.30762 0.30606 2.09320 D7 -0.07399 -0.00059 0.00000 -0.18964 -0.18890 -0.26290 D8 -0.01856 0.00023 0.00000 0.13153 0.13162 0.11306 D9 -2.98646 0.00042 0.00000 0.11232 0.11236 -2.87410 D10 2.94537 0.00038 0.00000 0.15835 0.15831 3.10368 D11 -0.02253 0.00057 0.00000 0.13914 0.13905 0.11652 D12 -2.71500 0.00015 0.00000 -0.02308 -0.02311 -2.73811 D13 0.01026 0.00012 0.00000 -0.01344 -0.01327 -0.00301 D14 0.60660 -0.00002 0.00000 -0.04805 -0.04822 0.55839 D15 -2.95132 -0.00006 0.00000 -0.03840 -0.03838 -2.98970 D16 2.95719 -0.00002 0.00000 -0.04624 -0.04646 2.91073 D17 -0.58545 -0.00037 0.00000 -0.12974 -0.12957 -0.71501 D18 -0.00878 0.00019 0.00000 -0.06667 -0.06684 -0.07563 D19 2.73177 -0.00016 0.00000 -0.15017 -0.14995 2.58181 D20 1.87799 0.00007 0.00000 -0.02226 -0.02255 1.85544 D21 2.29290 0.00046 0.00000 0.00460 0.00135 2.29425 D22 1.50020 0.00019 0.00000 0.00357 0.00731 1.50751 D23 -1.65413 -0.00001 0.00000 -0.00434 -0.00476 -1.65888 D24 -1.23921 0.00039 0.00000 0.02252 0.01914 -1.22008 D25 -2.03192 0.00012 0.00000 0.02149 0.02510 -2.00682 Item Value Threshold Converged? Maximum Force 0.001851 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.320429 0.001800 NO RMS Displacement 0.119421 0.001200 NO Predicted change in Energy=-3.084629D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554777 -1.335529 1.223640 2 1 0 1.105164 -2.115545 0.671356 3 1 0 1.074622 -0.904916 2.090973 4 6 0 -0.824493 -1.255355 1.112644 5 1 0 -1.398744 -0.766932 1.914578 6 1 0 -1.359724 -2.077140 0.608622 7 6 0 0.642851 1.250826 0.442653 8 1 0 1.026083 2.048441 1.096300 9 6 0 -0.725602 1.214078 0.174512 10 1 0 -1.365568 2.035992 0.529918 11 6 0 1.460342 0.201548 0.042145 12 1 0 1.264813 -0.390734 -0.864825 13 1 0 2.510134 0.167200 0.381026 14 6 0 -1.307372 0.069098 -0.370625 15 1 0 -2.406110 -0.020319 -0.368611 16 1 0 -0.809313 -0.507353 -1.167326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102891 0.000000 3 H 1.099061 1.865977 0.000000 4 C 1.386049 2.158295 2.164850 0.000000 5 H 2.148707 3.103854 2.483484 1.100645 0.000000 6 H 2.143256 2.465985 3.081804 1.102652 1.850322 7 C 2.703133 3.405657 2.747837 2.980425 3.225837 8 H 3.419005 4.186361 3.116737 3.786815 3.804693 9 C 3.039825 3.832095 3.376946 2.643477 2.721277 10 H 3.941589 4.833196 4.127997 3.386044 3.126462 11 C 2.139762 2.427134 2.360241 2.913590 3.552229 12 H 2.399682 2.315235 3.006210 3.003856 3.867963 13 H 2.606073 2.696138 2.476701 3.698468 4.301594 14 C 2.825288 3.417414 3.561189 2.046322 2.435046 15 H 3.609971 4.219070 4.352880 2.494182 2.604836 16 H 2.874602 3.103588 3.784678 2.399583 3.148483 6 7 8 9 10 6 H 0.000000 7 C 3.887572 0.000000 8 H 4.790650 1.100141 0.000000 9 C 3.379746 1.394961 2.148082 0.000000 10 H 4.113889 2.158205 2.457832 1.100641 0.000000 11 C 3.669617 1.389131 2.170447 2.412694 3.404244 12 H 3.450102 2.188848 3.138882 2.759963 3.840991 13 H 4.479360 2.159813 2.500619 3.407139 4.305302 14 C 2.359662 2.421007 3.393329 1.395210 2.164033 15 H 2.506077 3.401489 4.266811 2.154722 2.473559 16 H 2.433347 2.791417 3.876179 2.184231 3.107839 11 12 13 14 15 11 C 0.000000 12 H 1.100738 0.000000 13 H 1.103668 1.847771 0.000000 14 C 2.801458 2.659288 3.892038 0.000000 15 H 3.894534 3.722782 4.976603 1.102372 0.000000 16 H 2.667714 2.099311 3.724399 1.102311 1.850650 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 -1.329163 0.909470 -0.203649 2 1 0 -1.773972 1.450250 0.648450 3 1 0 -1.091796 1.518790 -1.087007 4 6 0 -1.496944 -0.462021 -0.313171 5 1 0 -1.405030 -0.935415 -1.302550 6 1 0 -2.213140 -0.959325 0.361805 7 6 0 1.334383 0.468521 -0.337874 8 1 0 1.951511 0.850719 -1.164547 9 6 0 1.108471 -0.905824 -0.260060 10 1 0 1.634959 -1.577617 -0.954982 11 6 0 0.645951 1.336900 0.499780 12 1 0 0.335482 1.058123 1.518365 13 1 0 0.720053 2.426002 0.337149 14 6 0 0.095060 -1.409281 0.556114 15 1 0 -0.209015 -2.462102 0.436400 16 1 0 -0.095605 -0.996026 1.560085 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3882499 3.9104482 2.5049731 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 142.4498145224 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996614 0.003936 0.001354 0.082111 Ang= 9.43 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) = 0.112799188238 A.U. after 14 cycles NFock= 13 Conv=0.56D-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 0.016273315 0.009461012 -0.008382886 2 1 -0.001186314 0.000482243 0.002789993 3 1 -0.000990990 -0.002503246 0.001773550 4 6 -0.010121935 0.001176797 -0.008325737 5 1 -0.000414113 0.001556149 -0.000765048 6 1 -0.000708506 0.000345559 -0.000924101 7 6 -0.007788381 -0.000609970 -0.008252001 8 1 0.002026550 0.000220550 -0.001287668 9 6 0.006564270 0.000726006 -0.000164444 10 1 -0.000253127 -0.001409381 0.002184877 11 6 0.001006586 -0.007666875 0.010683745 12 1 -0.001261750 0.002669366 0.000049948 13 1 -0.003095720 0.000053845 -0.000311902 14 6 -0.001647177 -0.005679210 0.010235947 15 1 0.000768591 0.001148164 -0.001678972 16 1 0.000828702 0.000028991 0.002374699 ------------------------------------------------------------------- Cartesian Forces: Max 0.016273315 RMS 0.004896377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033719220 RMS 0.009363686 Search for a saddle point. Step number 25 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.43614 0.00566 0.00726 0.01459 0.01551 Eigenvalues --- 0.01986 0.02864 0.02993 0.03589 0.04581 Eigenvalues --- 0.05226 0.05805 0.06672 0.07874 0.08338 Eigenvalues --- 0.09205 0.09676 0.10404 0.11509 0.12004 Eigenvalues --- 0.12486 0.12772 0.13676 0.15850 0.25640 Eigenvalues --- 0.29096 0.30224 0.30939 0.32167 0.32899 Eigenvalues --- 0.33011 0.35003 0.35163 0.36409 0.37325 Eigenvalues --- 0.48020 0.52135 0.53742 0.65175 0.81979 Eigenvalues --- 1.02563 2.27166 Eigenvectors required to have negative eigenvalues: A17 A20 D1 A19 D17 1 -0.37977 -0.37533 -0.30976 -0.27627 -0.26890 R3 R4 D19 D4 D6 1 0.22821 -0.22435 -0.22355 0.22171 0.14243 RFO step: Lambda0=4.887949376D-03 Lambda=-6.58814228D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06730507 RMS(Int)= 0.00211740 Iteration 2 RMS(Cart)= 0.00389617 RMS(Int)= 0.00052690 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00052688 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08416 -0.00228 0.00000 -0.00626 -0.00588 2.07828 R2 2.07692 0.00412 0.00000 -0.00164 -0.00119 2.07574 R3 2.61925 0.01217 0.00000 -0.00495 -0.00495 2.61430 R4 4.92476 -0.02012 0.00000 -0.02344 -0.02327 4.90150 R5 5.09496 0.00316 0.00000 -0.09946 -0.09967 4.99529 R6 4.68029 0.00252 0.00000 0.09414 0.09382 4.77410 R7 2.07992 0.00035 0.00000 -0.00034 -0.00034 2.07958 R8 2.08371 0.00051 0.00000 -0.00344 -0.00344 2.08027 R9 2.07896 0.00010 0.00000 0.00352 0.00352 2.08249 R10 2.63609 -0.00850 0.00000 0.00368 0.00368 2.63977 R11 2.62508 -0.00352 0.00000 -0.01444 -0.01444 2.61063 R12 2.07991 -0.00020 0.00000 0.00107 0.00107 2.08099 R13 2.63656 -0.00056 0.00000 -0.01881 -0.01881 2.61775 R14 2.08009 -0.00125 0.00000 -0.00314 -0.00314 2.07695 R15 2.08563 -0.00490 0.00000 -0.00393 -0.00393 2.08170 R16 2.08318 -0.00086 0.00000 -0.00586 -0.00586 2.07732 R17 2.08307 -0.00136 0.00000 -0.00261 -0.00261 2.08046 A1 2.02221 -0.00824 0.00000 -0.00864 -0.00830 2.01391 A2 2.09140 0.00470 0.00000 0.00562 0.00542 2.09682 A3 2.10739 0.00278 0.00000 -0.00423 -0.00462 2.10276 A4 2.32869 -0.02392 0.00000 -0.00010 -0.00029 2.32840 A5 2.07889 0.00055 0.00000 0.01615 0.01414 2.09303 A6 2.06749 0.00093 0.00000 0.02854 0.02653 2.09402 A7 1.99382 -0.00046 0.00000 0.01305 0.01082 2.00464 A8 2.06580 0.00078 0.00000 0.00039 0.00035 2.06615 A9 2.11057 0.00047 0.00000 -0.02471 -0.02473 2.08584 A10 2.09669 -0.00212 0.00000 0.02210 0.02207 2.11877 A11 2.08135 0.00275 0.00000 -0.00882 -0.00885 2.07250 A12 2.10108 -0.00473 0.00000 0.00475 0.00471 2.10579 A13 2.09041 0.00104 0.00000 0.00201 0.00197 2.09238 A14 2.14059 -0.00487 0.00000 -0.00688 -0.00689 2.13371 A15 2.08834 0.00059 0.00000 -0.00944 -0.00944 2.07890 A16 1.98801 0.00720 0.00000 0.01807 0.01807 2.00608 A17 0.93171 -0.03372 0.00000 0.00911 0.00915 0.94087 A18 0.73342 -0.00213 0.00000 0.00121 0.00047 0.73389 A19 1.11937 -0.02354 0.00000 0.02769 0.02772 1.14709 A20 1.23889 -0.03074 0.00000 -0.00230 -0.00279 1.23610 A21 2.07311 0.00009 0.00000 0.01950 0.01891 2.09202 A22 2.12134 -0.00089 0.00000 -0.00341 -0.00400 2.11734 A23 1.99242 0.00061 0.00000 0.01036 0.00972 2.00214 D1 2.73816 -0.00077 0.00000 0.01197 0.01227 2.75043 D2 0.17689 -0.00249 0.00000 -0.09855 -0.09881 0.07808 D3 -0.01667 0.00326 0.00000 0.03545 0.03582 0.01915 D4 -2.57793 0.00155 0.00000 -0.07507 -0.07526 -2.65320 D5 -1.62872 0.00079 0.00000 -0.04517 -0.04500 -1.67372 D6 2.09320 -0.00093 0.00000 -0.15569 -0.15608 1.93712 D7 -0.26290 0.01388 0.00000 0.08117 0.08115 -0.18174 D8 0.11306 0.00588 0.00000 -0.07195 -0.07187 0.04119 D9 -2.87410 0.01272 0.00000 -0.05685 -0.05682 -2.93092 D10 3.10368 -0.00050 0.00000 -0.09055 -0.09057 3.01311 D11 0.11652 0.00634 0.00000 -0.07545 -0.07552 0.04100 D12 -2.73811 0.00533 0.00000 0.00910 0.00916 -2.72895 D13 -0.00301 0.01555 0.00000 0.01825 0.01829 0.01528 D14 0.55839 0.01185 0.00000 0.02585 0.02581 0.58419 D15 -2.98970 0.02207 0.00000 0.03500 0.03494 -2.95476 D16 2.91073 -0.00144 0.00000 0.02304 0.02291 2.93364 D17 -0.71501 -0.00170 0.00000 0.08831 0.08840 -0.62661 D18 -0.07563 0.00529 0.00000 0.03917 0.03908 -0.03655 D19 2.58181 0.00502 0.00000 0.10444 0.10457 2.68638 D20 1.85544 -0.00012 0.00000 0.01173 0.01165 1.86709 D21 2.29425 0.00166 0.00000 0.00272 0.00212 2.29637 D22 1.50751 -0.00653 0.00000 0.00067 0.00134 1.50885 D23 -1.65888 0.00670 0.00000 0.01518 0.01511 -1.64378 D24 -1.22008 0.00848 0.00000 0.00617 0.00558 -1.21450 D25 -2.00682 0.00029 0.00000 0.00413 0.00480 -2.00201 Item Value Threshold Converged? Maximum Force 0.033719 0.000450 NO RMS Force 0.009364 0.000300 NO Maximum Displacement 0.192160 0.001800 NO RMS Displacement 0.067630 0.001200 NO Predicted change in Energy=-1.180741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568919 -1.328081 1.258831 2 1 0 1.177255 -2.095941 0.759001 3 1 0 1.025291 -0.869967 2.146757 4 6 0 -0.803474 -1.307729 1.085628 5 1 0 -1.443719 -0.814020 1.832198 6 1 0 -1.296727 -2.103750 0.506935 7 6 0 0.651190 1.248953 0.398894 8 1 0 1.074415 2.060815 1.012224 9 6 0 -0.729325 1.227703 0.186581 10 1 0 -1.342009 2.041727 0.604491 11 6 0 1.452244 0.184923 0.031926 12 1 0 1.236920 -0.434513 -0.850063 13 1 0 2.499564 0.160088 0.372517 14 6 0 -1.343079 0.111457 -0.357688 15 1 0 -2.438868 0.025909 -0.339702 16 1 0 -0.846739 -0.494214 -1.131548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099778 0.000000 3 H 1.098433 1.857948 0.000000 4 C 1.383430 2.156676 2.159170 0.000000 5 H 2.154929 3.108790 2.489595 1.100467 0.000000 6 H 2.155840 2.486801 3.098871 1.100832 1.855082 7 C 2.717970 3.405105 2.772147 3.020642 3.270911 8 H 3.435252 4.165731 3.143098 3.857324 3.908712 9 C 3.060587 3.874187 3.364697 2.691134 2.717912 10 H 3.928793 4.846737 4.057173 3.426422 3.110129 11 C 2.138865 2.409689 2.401582 2.902855 3.553233 12 H 2.385817 2.313653 3.035677 2.944930 3.811086 13 H 2.593760 2.643396 2.526346 3.684166 4.316137 14 C 2.888103 3.531527 3.583938 2.094856 2.379546 15 H 3.665430 4.334252 4.357232 2.546501 2.532381 16 H 2.900575 3.199415 3.793807 2.362106 3.040140 6 7 8 9 10 6 H 0.000000 7 C 3.879003 0.000000 8 H 4.818841 1.102004 0.000000 9 C 3.394577 1.396908 2.151567 0.000000 10 H 4.146871 2.154902 2.450656 1.101210 0.000000 11 C 3.608393 1.381488 2.150048 2.422922 3.403439 12 H 3.323727 2.176471 3.117880 2.775556 3.859840 13 H 4.422087 2.145415 2.460292 3.405892 4.283930 14 C 2.378416 2.417317 3.394250 1.385254 2.156787 15 H 2.560611 3.404382 4.279217 2.154952 2.481556 16 H 2.340453 2.761281 3.848995 2.171693 3.112895 11 12 13 14 15 11 C 0.000000 12 H 1.099077 0.000000 13 H 1.101589 1.855403 0.000000 14 C 2.823300 2.682705 3.911709 0.000000 15 H 3.912051 3.739501 4.991329 1.099271 0.000000 16 H 2.664624 2.103434 3.726670 1.100930 1.852679 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 -1.463266 0.701598 -0.239439 2 1 0 -1.993277 1.228794 0.567198 3 1 0 -1.311761 1.280662 -1.160464 4 6 0 -1.441770 -0.681359 -0.268509 5 1 0 -1.253903 -1.207629 -1.216546 6 1 0 -2.016605 -1.256144 0.473798 7 6 0 1.253977 0.681101 -0.298888 8 1 0 1.829240 1.191492 -1.088183 9 6 0 1.249126 -0.715651 -0.278544 10 1 0 1.849912 -1.258264 -1.025062 11 6 0 0.408478 1.415592 0.509916 12 1 0 0.112970 1.074906 1.512202 13 1 0 0.313333 2.500003 0.341103 14 6 0 0.356481 -1.407195 0.523878 15 1 0 0.225368 -2.490316 0.389513 16 1 0 0.066563 -1.028013 1.515954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761962 3.8689816 2.4626414 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 142.2494302435 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996735 -0.002259 -0.000252 -0.080714 Ang= -9.26 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) = 0.111925466344 A.U. after 14 cycles NFock= 13 Conv=0.22D-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 0.000578870 0.002417662 -0.003045058 2 1 -0.000234059 -0.000446819 0.000548676 3 1 -0.000198302 0.000132819 0.000478818 4 6 -0.001203658 -0.000969491 0.001217715 5 1 0.000388745 -0.000840513 0.000994600 6 1 0.000431697 0.000199679 -0.000588568 7 6 -0.000642538 0.000887248 -0.001778041 8 1 0.000038220 0.000253314 -0.000364973 9 6 0.000383033 -0.001754236 -0.001306603 10 1 -0.000095741 -0.000571563 0.000789016 11 6 0.002267191 -0.000532867 0.004069508 12 1 -0.000701491 0.000344283 -0.000169759 13 1 -0.001183784 -0.000858668 -0.001075598 14 6 0.000082016 0.000981219 0.000854472 15 1 -0.000084429 0.000572438 -0.000681997 16 1 0.000174229 0.000185495 0.000057793 ------------------------------------------------------------------- Cartesian Forces: Max 0.004069508 RMS 0.001132134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004385830 RMS 0.000946630 Search for a saddle point. Step number 26 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 20 21 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.43254 0.00129 0.00689 0.01333 0.01611 Eigenvalues --- 0.02004 0.02894 0.02978 0.03513 0.04551 Eigenvalues --- 0.05083 0.05782 0.06613 0.07869 0.08300 Eigenvalues --- 0.08941 0.09649 0.10429 0.11499 0.11976 Eigenvalues --- 0.12447 0.12712 0.13672 0.15867 0.25489 Eigenvalues --- 0.29064 0.30226 0.30939 0.32143 0.32869 Eigenvalues --- 0.33005 0.35002 0.35152 0.36416 0.37328 Eigenvalues --- 0.48128 0.52084 0.53764 0.65557 0.81961 Eigenvalues --- 1.02819 2.25236 Eigenvectors required to have negative eigenvalues: A17 A20 D1 A19 D17 1 -0.38585 -0.38154 -0.30655 -0.28868 -0.26795 R3 D4 D19 R4 D6 1 0.22959 0.22567 -0.21362 -0.20407 0.14929 RFO step: Lambda0=1.554246265D-08 Lambda=-1.28889084D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.05076507 RMS(Int)= 0.00407169 Iteration 2 RMS(Cart)= 0.00566487 RMS(Int)= 0.00038679 Iteration 3 RMS(Cart)= 0.00003957 RMS(Int)= 0.00038629 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00038629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07828 -0.00010 0.00000 -0.00261 -0.00251 2.07577 R2 2.07574 0.00032 0.00000 0.00671 0.00728 2.08302 R3 2.61430 0.00015 0.00000 -0.00243 -0.00243 2.61188 R4 4.90150 0.00130 0.00000 -0.15339 -0.15329 4.74820 R5 4.99529 -0.00106 0.00000 -0.22603 -0.22554 4.76975 R6 4.77410 -0.00044 0.00000 -0.05206 -0.05295 4.72115 R7 2.07958 0.00007 0.00000 -0.00224 -0.00224 2.07735 R8 2.08027 -0.00003 0.00000 -0.00371 -0.00371 2.07656 R9 2.08249 0.00000 0.00000 -0.00258 -0.00258 2.07990 R10 2.63977 -0.00040 0.00000 0.00364 0.00364 2.64341 R11 2.61063 -0.00013 0.00000 0.00661 0.00661 2.61724 R12 2.08099 -0.00007 0.00000 0.00219 0.00219 2.08317 R13 2.61775 -0.00157 0.00000 -0.01241 -0.01241 2.60534 R14 2.07695 0.00008 0.00000 0.00537 0.00537 2.08232 R15 2.08170 -0.00180 0.00000 -0.01720 -0.01720 2.06450 R16 2.07732 0.00003 0.00000 -0.00158 -0.00158 2.07574 R17 2.08046 -0.00006 0.00000 -0.00082 -0.00082 2.07964 A1 2.01391 0.00097 0.00000 -0.00846 -0.00870 2.00521 A2 2.09682 -0.00088 0.00000 -0.00489 -0.00456 2.09226 A3 2.10276 -0.00089 0.00000 -0.00747 -0.00917 2.09359 A4 2.32840 0.00439 0.00000 0.04905 0.04896 2.37736 A5 2.09303 -0.00074 0.00000 -0.00339 -0.00354 2.08949 A6 2.09402 -0.00021 0.00000 0.00108 0.00093 2.09495 A7 2.00464 0.00067 0.00000 0.01614 0.01598 2.02061 A8 2.06615 0.00018 0.00000 0.00580 0.00574 2.07189 A9 2.08584 0.00004 0.00000 0.01437 0.01429 2.10013 A10 2.11877 -0.00018 0.00000 -0.02325 -0.02332 2.09544 A11 2.07250 -0.00053 0.00000 -0.01126 -0.01126 2.06124 A12 2.10579 0.00126 0.00000 0.01737 0.01737 2.12316 A13 2.09238 -0.00068 0.00000 -0.00660 -0.00660 2.08578 A14 2.13371 -0.00159 0.00000 -0.03643 -0.03647 2.09724 A15 2.07890 0.00141 0.00000 0.02815 0.02816 2.10705 A16 2.00608 -0.00008 0.00000 0.00990 0.00995 2.01603 A17 0.94087 0.00120 0.00000 0.02483 0.02489 0.96576 A18 0.73389 0.00040 0.00000 0.02269 0.02263 0.75653 A19 1.14709 0.00048 0.00000 0.05973 0.05978 1.20687 A20 1.23610 0.00112 0.00000 0.01055 0.00998 1.24608 A21 2.09202 -0.00021 0.00000 0.00604 0.00598 2.09800 A22 2.11734 -0.00033 0.00000 0.00080 0.00074 2.11808 A23 2.00214 0.00021 0.00000 0.00010 0.00004 2.00219 D1 2.75043 -0.00183 0.00000 -0.08231 -0.08181 2.66862 D2 0.07808 -0.00133 0.00000 -0.11987 -0.11940 -0.04132 D3 0.01915 0.00018 0.00000 -0.02188 -0.02155 -0.00240 D4 -2.65320 0.00068 0.00000 -0.05944 -0.05914 -2.71234 D5 -1.67372 -0.00076 0.00000 -0.11411 -0.11489 -1.78861 D6 1.93712 -0.00026 0.00000 -0.15166 -0.15248 1.78464 D7 -0.18174 -0.00120 0.00000 0.11249 0.11254 -0.06920 D8 0.04119 -0.00072 0.00000 -0.03060 -0.03064 0.01055 D9 -2.93092 -0.00100 0.00000 -0.02656 -0.02660 -2.95752 D10 3.01311 -0.00048 0.00000 -0.04993 -0.04990 2.96321 D11 0.04100 -0.00076 0.00000 -0.04589 -0.04586 -0.00486 D12 -2.72895 -0.00009 0.00000 -0.00019 -0.00011 -2.72906 D13 0.01528 -0.00083 0.00000 0.00725 0.00711 0.02239 D14 0.58419 -0.00034 0.00000 0.02022 0.02036 0.60455 D15 -2.95476 -0.00108 0.00000 0.02766 0.02758 -2.92718 D16 2.93364 0.00097 0.00000 0.02263 0.02262 2.95626 D17 -0.62661 0.00012 0.00000 0.04199 0.04200 -0.58461 D18 -0.03655 0.00067 0.00000 0.02713 0.02712 -0.00943 D19 2.68638 -0.00018 0.00000 0.04649 0.04650 2.73289 D20 1.86709 0.00084 0.00000 -0.00298 -0.00340 1.86369 D21 2.29637 0.00106 0.00000 -0.01395 -0.01463 2.28174 D22 1.50885 0.00097 0.00000 -0.03330 -0.03243 1.47642 D23 -1.64378 -0.00022 0.00000 -0.00679 -0.00706 -1.65083 D24 -1.21450 0.00001 0.00000 -0.01776 -0.01829 -1.23279 D25 -2.00201 -0.00009 0.00000 -0.03712 -0.03609 -2.03811 Item Value Threshold Converged? Maximum Force 0.004386 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 0.159198 0.001800 NO RMS Displacement 0.051221 0.001200 NO Predicted change in Energy=-6.909871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.576398 -1.288545 1.269772 2 1 0 1.217017 -2.057984 0.817933 3 1 0 0.995947 -0.803343 2.166207 4 6 0 -0.793044 -1.340288 1.090119 5 1 0 -1.458791 -0.898264 1.844984 6 1 0 -1.236270 -2.127299 0.464281 7 6 0 0.663648 1.254066 0.389913 8 1 0 1.095654 2.064804 0.996112 9 6 0 -0.720318 1.230314 0.187890 10 1 0 -1.324663 2.034825 0.638161 11 6 0 1.436231 0.162640 0.029237 12 1 0 1.170545 -0.434941 -0.857626 13 1 0 2.475053 0.081205 0.357490 14 6 0 -1.350903 0.140119 -0.373017 15 1 0 -2.447060 0.070117 -0.363009 16 1 0 -0.857585 -0.474066 -1.141465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098448 0.000000 3 H 1.102288 1.854950 0.000000 4 C 1.382145 2.151632 2.155636 0.000000 5 H 2.150624 3.091882 2.477486 1.099284 0.000000 6 H 2.153622 2.479614 3.103579 1.098867 1.861822 7 C 2.691957 3.385128 2.738352 3.056617 3.354773 8 H 3.404330 4.128420 3.099246 3.894954 4.003192 9 C 3.032588 3.868220 3.315881 2.725307 2.796810 10 H 3.880432 4.821155 3.971820 3.446486 3.174495 11 C 2.093843 2.366699 2.386129 2.890317 3.578213 12 H 2.368010 2.333222 3.051192 2.910163 3.798971 13 H 2.512641 2.524043 2.498326 3.638385 4.318232 14 C 2.907632 3.583884 3.584060 2.154896 2.451409 15 H 3.695028 4.398738 4.360523 2.614687 2.605699 16 H 2.921258 3.263741 3.805877 2.394676 3.075755 6 7 8 9 10 6 H 0.000000 7 C 3.879284 0.000000 8 H 4.826431 1.100638 0.000000 9 C 3.408250 1.398835 2.155771 0.000000 10 H 4.166692 2.150487 2.446827 1.102367 0.000000 11 C 3.546173 1.384984 2.160802 2.411598 3.390929 12 H 3.225565 2.160102 3.112985 2.727919 3.816174 13 H 4.320048 2.158203 2.499048 3.399943 4.281734 14 C 2.419792 2.425150 3.400671 1.378688 2.147808 15 H 2.641791 3.412496 4.286817 2.152019 2.474306 16 H 2.335595 2.765087 3.851004 2.165858 3.111231 11 12 13 14 15 11 C 0.000000 12 H 1.101916 0.000000 13 H 1.092489 1.855978 0.000000 14 C 2.816102 2.631205 3.895516 0.000000 15 H 3.904147 3.686027 4.974579 1.098436 0.000000 16 H 2.652834 2.048269 3.696169 1.100499 1.851637 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 -1.484708 0.597963 -0.246504 2 1 0 -2.067425 1.113619 0.528819 3 1 0 -1.361977 1.161122 -1.186094 4 6 0 -1.421419 -0.782698 -0.256150 5 1 0 -1.250848 -1.313810 -1.203383 6 1 0 -1.920966 -1.361663 0.533002 7 6 0 1.200064 0.788704 -0.294003 8 1 0 1.729119 1.356169 -1.074700 9 6 0 1.297928 -0.606703 -0.294598 10 1 0 1.912714 -1.083761 -1.075410 11 6 0 0.279456 1.419244 0.526414 12 1 0 0.042840 1.000150 1.517672 13 1 0 0.050890 2.479710 0.397184 14 6 0 0.498591 -1.388284 0.512229 15 1 0 0.468272 -2.477262 0.371632 16 1 0 0.177909 -1.043633 1.506954 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3856198 3.8503740 2.4638894 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 142.2547613542 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999222 -0.004643 -0.002691 -0.039069 Ang= -4.52 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) = 0.112112211596 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 -0.000750266 -0.001586610 0.003422066 2 1 0.000893477 -0.001223070 -0.001015199 3 1 -0.000923757 -0.000612346 -0.000683745 4 6 0.001496066 0.001246495 -0.000505495 5 1 -0.000751025 0.000979264 -0.001773668 6 1 -0.000708511 0.000362103 -0.000404578 7 6 0.000549737 -0.004071556 -0.001097566 8 1 0.000323183 0.000003063 -0.000312631 9 6 -0.000729094 0.003161138 0.000954571 10 1 -0.000071798 0.000023183 0.000017445 11 6 -0.004680555 0.003019390 -0.000010428 12 1 0.001643698 -0.000388835 0.000172109 13 1 0.004529280 0.001359099 -0.000358853 14 6 -0.000501778 -0.001408047 0.000533203 15 1 0.000034942 -0.000219029 0.000460384 16 1 -0.000353598 -0.000644241 0.000602385 ------------------------------------------------------------------- Cartesian Forces: Max 0.004680555 RMS 0.001575415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009203622 RMS 0.002332131 Search for a saddle point. Step number 27 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.39850 0.00231 0.00349 0.01354 0.01717 Eigenvalues --- 0.02024 0.02651 0.02908 0.03756 0.04553 Eigenvalues --- 0.05079 0.05758 0.06689 0.07981 0.08087 Eigenvalues --- 0.08799 0.09639 0.10442 0.11478 0.11884 Eigenvalues --- 0.12403 0.12692 0.13636 0.15853 0.25092 Eigenvalues --- 0.29047 0.30238 0.30939 0.32123 0.32818 Eigenvalues --- 0.33005 0.35001 0.35134 0.36409 0.37324 Eigenvalues --- 0.48080 0.52150 0.53807 0.63921 0.81877 Eigenvalues --- 1.02716 2.23668 Eigenvectors required to have negative eigenvalues: A17 A20 A19 D1 D17 1 -0.39277 -0.38931 -0.29867 -0.29306 -0.26519 R3 D4 R4 D19 D18 1 0.23047 0.21963 -0.19894 -0.19400 0.15240 RFO step: Lambda0=5.152767648D-05 Lambda=-9.33037511D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02266242 RMS(Int)= 0.00040416 Iteration 2 RMS(Cart)= 0.00067720 RMS(Int)= 0.00009489 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00009489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07577 0.00167 0.00000 0.00360 0.00341 2.07918 R2 2.08302 -0.00061 0.00000 -0.00428 -0.00440 2.07862 R3 2.61188 0.00022 0.00000 0.00075 0.00075 2.61263 R4 4.74820 -0.00371 0.00000 0.10971 0.10972 4.85792 R5 4.76975 0.00225 0.00000 0.12659 0.12673 4.89648 R6 4.72115 0.00194 0.00000 0.10702 0.10701 4.82817 R7 2.07735 -0.00037 0.00000 0.00071 0.00071 2.07806 R8 2.07656 0.00026 0.00000 0.00207 0.00207 2.07863 R9 2.07990 -0.00004 0.00000 0.00192 0.00192 2.08182 R10 2.64341 0.00122 0.00000 -0.00197 -0.00197 2.64144 R11 2.61724 -0.00177 0.00000 -0.00531 -0.00531 2.61193 R12 2.08317 0.00006 0.00000 -0.00094 -0.00094 2.08223 R13 2.60534 0.00152 0.00000 0.00285 0.00285 2.60819 R14 2.08232 -0.00032 0.00000 -0.00299 -0.00299 2.07933 R15 2.06450 0.00316 0.00000 0.01161 0.01161 2.07611 R16 2.07574 -0.00002 0.00000 0.00062 0.00062 2.07636 R17 2.07964 -0.00022 0.00000 0.00045 0.00045 2.08009 A1 2.00521 -0.00225 0.00000 0.00450 0.00428 2.00950 A2 2.09226 0.00214 0.00000 0.00327 0.00332 2.09559 A3 2.09359 0.00138 0.00000 0.00148 0.00140 2.09500 A4 2.37736 -0.00920 0.00000 -0.03468 -0.03468 2.34268 A5 2.08949 0.00157 0.00000 0.00482 0.00482 2.09430 A6 2.09495 0.00036 0.00000 0.00011 0.00010 2.09505 A7 2.02061 -0.00121 0.00000 -0.00769 -0.00770 2.01292 A8 2.07189 -0.00207 0.00000 -0.00461 -0.00461 2.06727 A9 2.10013 -0.00163 0.00000 -0.01015 -0.01016 2.08997 A10 2.09544 0.00357 0.00000 0.01590 0.01589 2.11133 A11 2.06124 0.00012 0.00000 0.00513 0.00513 2.06637 A12 2.12316 -0.00004 0.00000 -0.00860 -0.00860 2.11456 A13 2.08578 -0.00033 0.00000 0.00368 0.00368 2.08946 A14 2.09724 0.00112 0.00000 0.02084 0.02075 2.11798 A15 2.10705 -0.00009 0.00000 -0.01736 -0.01740 2.08965 A16 2.01603 -0.00044 0.00000 -0.00860 -0.00860 2.00743 A17 0.96576 -0.00655 0.00000 -0.02339 -0.02336 0.94240 A18 0.75653 -0.00072 0.00000 -0.01861 -0.01826 0.73827 A19 1.20687 -0.00413 0.00000 -0.03455 -0.03439 1.17247 A20 1.24608 -0.00618 0.00000 -0.02255 -0.02258 1.22350 A21 2.09800 -0.00033 0.00000 -0.00093 -0.00093 2.09707 A22 2.11808 0.00104 0.00000 -0.00058 -0.00058 2.11750 A23 2.00219 -0.00030 0.00000 0.00048 0.00047 2.00266 D1 2.66862 0.00230 0.00000 0.02489 0.02494 2.69356 D2 -0.04132 0.00072 0.00000 0.03399 0.03404 -0.00728 D3 -0.00240 -0.00015 0.00000 0.00152 0.00157 -0.00082 D4 -2.71234 -0.00174 0.00000 0.01063 0.01067 -2.70167 D5 -1.78861 0.00132 0.00000 0.02096 0.02086 -1.76775 D6 1.78464 -0.00027 0.00000 0.03006 0.02996 1.81460 D7 -0.06920 0.00225 0.00000 -0.02631 -0.02637 -0.09556 D8 0.01055 0.00142 0.00000 -0.00591 -0.00591 0.00464 D9 -2.95752 0.00313 0.00000 -0.00773 -0.00774 -2.96526 D10 2.96321 0.00045 0.00000 -0.00028 -0.00027 2.96294 D11 -0.00486 0.00216 0.00000 -0.00211 -0.00210 -0.00696 D12 -2.72906 0.00186 0.00000 0.00484 0.00493 -2.72413 D13 0.02239 0.00351 0.00000 -0.01222 -0.01232 0.01007 D14 0.60455 0.00288 0.00000 -0.00154 -0.00144 0.60312 D15 -2.92718 0.00452 0.00000 -0.01860 -0.01869 -2.94587 D16 2.95626 -0.00135 0.00000 -0.00362 -0.00362 2.95264 D17 -0.58461 -0.00020 0.00000 -0.00657 -0.00657 -0.59118 D18 -0.00943 0.00034 0.00000 -0.00559 -0.00559 -0.01502 D19 2.73289 0.00149 0.00000 -0.00854 -0.00854 2.72435 D20 1.86369 -0.00020 0.00000 0.01194 0.01184 1.87553 D21 2.28174 -0.00019 0.00000 0.01258 0.01275 2.29449 D22 1.47642 -0.00109 0.00000 0.02448 0.02420 1.50061 D23 -1.65083 0.00171 0.00000 0.00205 0.00210 -1.64874 D24 -1.23279 0.00172 0.00000 0.00269 0.00301 -1.22978 D25 -2.03811 0.00081 0.00000 0.01459 0.01445 -2.02365 Item Value Threshold Converged? Maximum Force 0.009204 0.000450 NO RMS Force 0.002332 0.000300 NO Maximum Displacement 0.086487 0.001800 NO RMS Displacement 0.022482 0.001200 NO Predicted change in Energy=-4.643877D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.571768 -1.304500 1.277159 2 1 0 1.210682 -2.074100 0.818830 3 1 0 0.987366 -0.827334 2.176881 4 6 0 -0.795894 -1.330091 1.076481 5 1 0 -1.468807 -0.873915 1.816983 6 1 0 -1.246240 -2.116123 0.452576 7 6 0 0.661181 1.250855 0.382798 8 1 0 1.097554 2.068968 0.977698 9 6 0 -0.723785 1.229501 0.195099 10 1 0 -1.326111 2.034605 0.645795 11 6 0 1.443973 0.168804 0.026701 12 1 0 1.199861 -0.450815 -0.849206 13 1 0 2.493949 0.126973 0.347316 14 6 0 -1.352538 0.132562 -0.358379 15 1 0 -2.448391 0.055532 -0.337137 16 1 0 -0.862709 -0.477561 -1.132612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100255 0.000000 3 H 1.099959 1.857041 0.000000 4 C 1.382543 2.155523 2.154916 0.000000 5 H 2.154243 3.101035 2.482838 1.099660 0.000000 6 H 2.154953 2.484426 3.102129 1.099962 1.858555 7 C 2.708821 3.398147 2.764778 3.043935 3.332924 8 H 3.427305 4.147657 3.136678 3.892108 3.993892 9 C 3.044746 3.878787 3.329575 2.708052 2.758610 10 H 3.892325 4.831844 3.985862 3.433337 3.138715 11 C 2.120144 2.390086 2.413308 2.892356 3.574445 12 H 2.375859 2.327555 3.056816 2.909370 3.795967 13 H 2.570700 2.591104 2.554956 3.671209 4.343401 14 C 2.905699 3.581239 3.581075 2.123212 2.399732 15 H 3.684699 4.388668 4.347893 2.578569 2.542379 16 H 2.923790 3.264355 3.807607 2.368832 3.037197 6 7 8 9 10 6 H 0.000000 7 C 3.870357 0.000000 8 H 4.825362 1.101652 0.000000 9 C 3.395947 1.397791 2.152776 0.000000 10 H 4.155991 2.152386 2.446527 1.101869 0.000000 11 C 3.555208 1.382173 2.152911 2.419217 3.396742 12 H 3.232847 2.168799 3.114057 2.759429 3.846151 13 H 4.362519 2.150211 2.473589 3.404783 4.280305 14 C 2.392808 2.419708 3.396722 1.380197 2.151008 15 H 2.604784 3.408305 4.284442 2.153078 2.478386 16 H 2.311883 2.757922 3.844587 2.167067 3.112628 11 12 13 14 15 11 C 0.000000 12 H 1.100331 0.000000 13 H 1.098633 1.854768 0.000000 14 C 2.823132 2.663828 3.910690 0.000000 15 H 3.910973 3.718649 4.990021 1.098763 0.000000 16 H 2.661311 2.082122 3.717903 1.100735 1.852393 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 -1.474778 0.652102 -0.257212 2 1 0 -2.036691 1.193236 0.518668 3 1 0 -1.335096 1.199987 -1.200728 4 6 0 -1.435331 -0.729841 -0.247114 5 1 0 -1.265010 -1.281798 -1.182841 6 1 0 -1.960139 -1.289912 0.540804 7 6 0 1.232607 0.735101 -0.287064 8 1 0 1.797467 1.278971 -1.060870 9 6 0 1.271489 -0.662137 -0.292827 10 1 0 1.869513 -1.166483 -1.068791 11 6 0 0.342751 1.418552 0.520062 12 1 0 0.061845 1.037535 1.513363 13 1 0 0.197371 2.498276 0.378446 14 6 0 0.429808 -1.403224 0.511727 15 1 0 0.345634 -2.489534 0.369862 16 1 0 0.125830 -1.043593 1.506654 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3782207 3.8587760 2.4594800 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 142.2303355269 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999793 0.002780 0.001275 0.020123 Ang= 2.33 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) = 0.111678679659 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 -0.000770576 -0.000619426 0.000028720 2 1 -0.000052545 0.000094464 -0.000212070 3 1 -0.000062587 0.000297792 -0.000464170 4 6 0.000599051 -0.000766394 0.001042077 5 1 -0.000035547 -0.000044692 -0.000034743 6 1 -0.000047691 -0.000039098 -0.000072262 7 6 0.000535785 -0.001136399 0.000001171 8 1 0.000072220 0.000047396 -0.000147755 9 6 -0.000270030 0.001346049 -0.000323988 10 1 -0.000021800 -0.000050772 0.000078288 11 6 0.000401650 0.001600226 0.001060768 12 1 0.000101307 -0.000218370 0.000140750 13 1 0.000414469 -0.000207459 -0.000436061 14 6 -0.000682347 -0.000477865 -0.000498940 15 1 -0.000048346 0.000132280 -0.000046991 16 1 -0.000133015 0.000042269 -0.000114794 ------------------------------------------------------------------- Cartesian Forces: Max 0.001600226 RMS 0.000506683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002930310 RMS 0.000869690 Search for a saddle point. Step number 28 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38981 0.00227 0.00576 0.01470 0.01733 Eigenvalues --- 0.02087 0.02616 0.02892 0.03606 0.04592 Eigenvalues --- 0.04927 0.05790 0.06674 0.07954 0.08058 Eigenvalues --- 0.08783 0.09634 0.10443 0.11457 0.11878 Eigenvalues --- 0.12399 0.12713 0.13633 0.15840 0.24953 Eigenvalues --- 0.29048 0.30255 0.30939 0.32137 0.32854 Eigenvalues --- 0.33019 0.35000 0.35115 0.36415 0.37326 Eigenvalues --- 0.48122 0.52285 0.53777 0.64197 0.81922 Eigenvalues --- 1.02943 2.23679 Eigenvectors required to have negative eigenvalues: A17 A20 A19 D1 D17 1 0.38204 0.37586 0.29275 0.27768 0.27689 D4 R3 R4 D19 R13 1 -0.23100 -0.23045 0.22296 0.20892 -0.15057 RFO step: Lambda0=2.274250190D-05 Lambda=-5.05042137D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00751018 RMS(Int)= 0.00003144 Iteration 2 RMS(Cart)= 0.00004262 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07918 -0.00021 0.00000 -0.00015 -0.00015 2.07903 R2 2.07862 -0.00031 0.00000 -0.00061 -0.00061 2.07801 R3 2.61263 -0.00063 0.00000 0.00015 0.00015 2.61277 R4 4.85792 0.00207 0.00000 -0.00110 -0.00111 4.85681 R5 4.89648 -0.00039 0.00000 -0.01457 -0.01457 4.88191 R6 4.82817 -0.00059 0.00000 -0.00396 -0.00396 4.82421 R7 2.07806 -0.00002 0.00000 -0.00008 -0.00008 2.07798 R8 2.07863 0.00009 0.00000 0.00032 0.00032 2.07894 R9 2.08182 -0.00002 0.00000 0.00039 0.00039 2.08221 R10 2.64144 0.00125 0.00000 -0.00046 -0.00046 2.64098 R11 2.61193 -0.00004 0.00000 -0.00163 -0.00163 2.61030 R12 2.08223 0.00001 0.00000 -0.00032 -0.00032 2.08191 R13 2.60819 0.00090 0.00000 0.00405 0.00405 2.61224 R14 2.07933 -0.00001 0.00000 0.00010 0.00010 2.07943 R15 2.07611 0.00005 0.00000 0.00066 0.00066 2.07678 R16 2.07636 0.00004 0.00000 0.00010 0.00010 2.07647 R17 2.08009 0.00000 0.00000 -0.00027 -0.00027 2.07982 A1 2.00950 0.00091 0.00000 0.00223 0.00223 2.01173 A2 2.09559 -0.00043 0.00000 0.00031 0.00031 2.09590 A3 2.09500 -0.00056 0.00000 -0.00058 -0.00058 2.09441 A4 2.34268 0.00293 0.00000 0.00482 0.00482 2.34750 A5 2.09430 0.00008 0.00000 0.00125 0.00125 2.09555 A6 2.09505 -0.00001 0.00000 -0.00008 -0.00008 2.09497 A7 2.01292 -0.00005 0.00000 -0.00140 -0.00140 2.01151 A8 2.06727 -0.00101 0.00000 0.00060 0.00059 2.06787 A9 2.08997 -0.00134 0.00000 -0.00301 -0.00302 2.08695 A10 2.11133 0.00249 0.00000 0.00348 0.00347 2.11481 A11 2.06637 -0.00064 0.00000 0.00183 0.00182 2.06819 A12 2.11456 0.00130 0.00000 -0.00104 -0.00105 2.11351 A13 2.08946 -0.00062 0.00000 -0.00184 -0.00185 2.08761 A14 2.11798 0.00047 0.00000 0.00410 0.00410 2.12209 A15 2.08965 -0.00066 0.00000 0.00216 0.00216 2.09181 A16 2.00743 -0.00014 0.00000 -0.00586 -0.00586 2.00158 A17 0.94240 0.00240 0.00000 -0.00094 -0.00093 0.94147 A18 0.73827 0.00020 0.00000 0.00192 0.00192 0.74019 A19 1.17247 0.00197 0.00000 0.00151 0.00151 1.17398 A20 1.22350 0.00173 0.00000 -0.00417 -0.00418 1.21932 A21 2.09707 -0.00022 0.00000 -0.00248 -0.00248 2.09458 A22 2.11750 0.00016 0.00000 0.00031 0.00031 2.11780 A23 2.00266 -0.00002 0.00000 0.00002 0.00002 2.00267 D1 2.69356 -0.00006 0.00000 -0.00609 -0.00608 2.68748 D2 -0.00728 -0.00008 0.00000 -0.00512 -0.00512 -0.01240 D3 -0.00082 -0.00009 0.00000 -0.01166 -0.01166 -0.01248 D4 -2.70167 -0.00011 0.00000 -0.01069 -0.01069 -2.71236 D5 -1.76775 0.00013 0.00000 -0.01256 -0.01256 -1.78031 D6 1.81460 0.00011 0.00000 -0.01159 -0.01160 1.80300 D7 -0.09556 0.00021 0.00000 0.01050 0.01050 -0.08506 D8 0.00464 -0.00053 0.00000 -0.00646 -0.00647 -0.00183 D9 -2.96526 -0.00076 0.00000 0.00073 0.00073 -2.96453 D10 2.96294 0.00017 0.00000 -0.00014 -0.00014 2.96280 D11 -0.00696 -0.00006 0.00000 0.00705 0.00706 0.00010 D12 -2.72413 0.00010 0.00000 0.00563 0.00562 -2.71851 D13 0.01007 -0.00089 0.00000 0.00544 0.00544 0.01551 D14 0.60312 -0.00065 0.00000 -0.00116 -0.00116 0.60196 D15 -2.94587 -0.00164 0.00000 -0.00135 -0.00134 -2.94722 D16 2.95264 0.00021 0.00000 -0.00718 -0.00718 2.94546 D17 -0.59118 -0.00002 0.00000 -0.01344 -0.01344 -0.60462 D18 -0.01502 -0.00002 0.00000 -0.00026 -0.00026 -0.01528 D19 2.72435 -0.00025 0.00000 -0.00652 -0.00652 2.71783 D20 1.87553 0.00081 0.00000 -0.00245 -0.00245 1.87308 D21 2.29449 0.00044 0.00000 -0.00330 -0.00331 2.29118 D22 1.50061 0.00081 0.00000 -0.00623 -0.00622 1.49439 D23 -1.64874 0.00004 0.00000 -0.00052 -0.00052 -1.64926 D24 -1.22978 -0.00034 0.00000 -0.00137 -0.00138 -1.23116 D25 -2.02365 0.00003 0.00000 -0.00430 -0.00429 -2.02794 Item Value Threshold Converged? Maximum Force 0.002930 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.024742 0.001800 NO RMS Displacement 0.007504 0.001200 NO Predicted change in Energy=-1.392655D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569902 -1.300906 1.277695 2 1 0 1.214514 -2.068135 0.823581 3 1 0 0.979931 -0.814241 2.174485 4 6 0 -0.797108 -1.334550 1.073271 5 1 0 -1.475921 -0.885331 1.812578 6 1 0 -1.240876 -2.122176 0.446374 7 6 0 0.662811 1.248649 0.383043 8 1 0 1.102912 2.067469 0.974598 9 6 0 -0.721895 1.232153 0.194749 10 1 0 -1.323388 2.037339 0.645996 11 6 0 1.445666 0.167738 0.026964 12 1 0 1.206048 -0.453838 -0.848864 13 1 0 2.496008 0.123868 0.347311 14 6 0 -1.354668 0.132669 -0.354427 15 1 0 -2.450624 0.058491 -0.326506 16 1 0 -0.871453 -0.475838 -1.133867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100175 0.000000 3 H 1.099636 1.858016 0.000000 4 C 1.382620 2.155718 2.154359 0.000000 5 H 2.155039 3.100900 2.483393 1.099617 0.000000 6 H 2.155109 2.484783 3.103071 1.100129 1.857833 7 C 2.703566 3.391092 2.750517 3.046424 3.342397 8 H 3.423729 4.139865 3.123957 3.897891 4.008943 9 C 3.042680 3.877759 3.317121 2.713931 2.769416 10 H 3.889405 4.829845 3.971531 3.439356 3.150584 11 C 2.118539 2.384776 2.406874 2.895111 3.582324 12 H 2.375807 2.324457 3.053139 2.912540 3.802948 13 H 2.570113 2.583396 2.552862 3.674047 4.352208 14 C 2.902228 3.582169 3.569648 2.121774 2.397277 15 H 3.680353 4.390726 4.334204 2.575666 2.533086 16 H 2.928118 3.273878 3.806223 2.369467 3.035557 6 7 8 9 10 6 H 0.000000 7 C 3.871757 0.000000 8 H 4.829647 1.101859 0.000000 9 C 3.403554 1.397548 2.153100 0.000000 10 H 4.165119 2.153175 2.448636 1.101699 0.000000 11 C 3.554873 1.381312 2.150458 2.420631 3.397980 12 H 3.232403 2.170521 3.113300 2.765620 3.852091 13 H 4.361058 2.151051 2.472204 3.406827 4.282332 14 C 2.395528 2.420640 3.398449 1.382339 2.151648 15 H 2.610774 3.407846 4.284447 2.153530 2.476340 16 H 2.311723 2.762035 3.848656 2.169060 3.112590 11 12 13 14 15 11 C 0.000000 12 H 1.100385 0.000000 13 H 1.098983 1.851641 0.000000 14 C 2.826404 2.673148 3.914105 0.000000 15 H 3.913816 3.729153 4.992742 1.098818 0.000000 16 H 2.670348 2.097074 3.727376 1.100593 1.852328 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 -1.457364 0.680545 -0.261161 2 1 0 -2.007847 1.240063 0.509744 3 1 0 -1.295604 1.218988 -1.206207 4 6 0 -1.452790 -0.701956 -0.243643 5 1 0 -1.299215 -1.264220 -1.176077 6 1 0 -1.990208 -1.244358 0.548359 7 6 0 1.245923 0.710807 -0.285479 8 1 0 1.824614 1.245528 -1.055727 9 6 0 1.260682 -0.686651 -0.291198 10 1 0 1.848870 -1.202964 -1.066567 11 6 0 0.370612 1.413241 0.519780 12 1 0 0.079091 1.043313 1.514273 13 1 0 0.245924 2.495907 0.378177 14 6 0 0.399058 -1.413001 0.509352 15 1 0 0.292987 -2.496583 0.361031 16 1 0 0.104671 -1.053593 1.507083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3748706 3.8614154 2.4577392 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 142.2184533969 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.000304 0.000435 0.010178 Ang= 1.17 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) = 0.111674251428 A.U. after 13 cycles NFock= 12 Conv=0.23D-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 -0.000315660 -0.000346543 -0.000222962 2 1 -0.000072655 -0.000107173 -0.000031528 3 1 0.000006911 -0.000045664 0.000016916 4 6 0.000116255 -0.000179035 0.000334232 5 1 0.000057651 0.000014823 0.000076309 6 1 0.000043659 -0.000034163 0.000007813 7 6 -0.000128529 0.000453633 -0.000385598 8 1 -0.000151918 0.000057549 0.000014411 9 6 -0.000604437 -0.000908630 -0.000440923 10 1 0.000091017 0.000080913 0.000024041 11 6 0.000912528 -0.000017165 0.000641813 12 1 -0.000389205 0.000015646 0.000054152 13 1 0.000243828 0.000089969 -0.000249980 14 6 0.000135413 0.000729437 0.000297554 15 1 -0.000049953 0.000136568 -0.000151417 16 1 0.000105095 0.000059835 0.000015169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000912528 RMS 0.000305685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001042173 RMS 0.000366948 Search for a saddle point. Step number 29 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.36745 -0.00098 0.00638 0.01468 0.01729 Eigenvalues --- 0.02041 0.02422 0.02908 0.03790 0.04582 Eigenvalues --- 0.04776 0.05772 0.06792 0.07836 0.08365 Eigenvalues --- 0.08940 0.09631 0.10523 0.11418 0.11857 Eigenvalues --- 0.12388 0.12818 0.13624 0.16015 0.24800 Eigenvalues --- 0.29071 0.30277 0.30940 0.32149 0.32869 Eigenvalues --- 0.33038 0.35000 0.35104 0.36416 0.37325 Eigenvalues --- 0.48645 0.52622 0.53758 0.63721 0.81931 Eigenvalues --- 1.03090 2.23479 Eigenvectors required to have negative eigenvalues: A17 A20 A19 D1 D4 1 -0.38110 -0.36842 -0.29745 -0.26245 0.25164 D17 R4 R3 D19 D18 1 -0.25086 -0.23417 0.23142 -0.18363 0.16096 RFO step: Lambda0=4.369374341D-06 Lambda=-9.82775557D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.08015788 RMS(Int)= 0.01358095 Iteration 2 RMS(Cart)= 0.01612817 RMS(Int)= 0.00146085 Iteration 3 RMS(Cart)= 0.00037833 RMS(Int)= 0.00144821 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00144821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07903 -0.00009 0.00000 -0.00764 -0.00464 2.07439 R2 2.07801 -0.00002 0.00000 -0.00139 0.00058 2.07859 R3 2.61277 -0.00027 0.00000 -0.00275 -0.00275 2.61002 R4 4.85681 0.00075 0.00000 -0.05278 -0.05197 4.80484 R5 4.88191 -0.00001 0.00000 0.13721 0.13454 5.01646 R6 4.82421 -0.00009 0.00000 -0.22869 -0.22888 4.59533 R7 2.07798 0.00002 0.00000 0.00058 0.00058 2.07856 R8 2.07894 0.00000 0.00000 -0.00238 -0.00238 2.07656 R9 2.08221 -0.00001 0.00000 0.00257 0.00257 2.08478 R10 2.64098 0.00035 0.00000 0.00267 0.00267 2.64366 R11 2.61030 0.00066 0.00000 -0.01892 -0.01892 2.59138 R12 2.08191 0.00002 0.00000 -0.00140 -0.00140 2.08051 R13 2.61224 -0.00089 0.00000 0.00624 0.00624 2.61848 R14 2.07943 0.00003 0.00000 -0.00596 -0.00596 2.07346 R15 2.07678 0.00008 0.00000 -0.00412 -0.00412 2.07266 R16 2.07647 0.00004 0.00000 -0.00292 -0.00292 2.07354 R17 2.07982 0.00000 0.00000 -0.00301 -0.00301 2.07681 A1 2.01173 0.00030 0.00000 -0.00668 -0.00471 2.00702 A2 2.09590 -0.00017 0.00000 -0.01111 -0.01393 2.08197 A3 2.09441 -0.00019 0.00000 0.00311 0.00297 2.09738 A4 2.34750 0.00100 0.00000 0.02481 0.02362 2.37112 A5 2.09555 -0.00010 0.00000 0.00256 0.00189 2.09744 A6 2.09497 -0.00002 0.00000 0.01941 0.01874 2.11371 A7 2.01151 0.00010 0.00000 0.00318 0.00247 2.01398 A8 2.06787 -0.00036 0.00000 -0.00270 -0.00277 2.06510 A9 2.08695 -0.00012 0.00000 -0.01332 -0.01338 2.07358 A10 2.11481 0.00053 0.00000 0.01266 0.01260 2.12740 A11 2.06819 -0.00037 0.00000 0.00709 0.00701 2.07521 A12 2.11351 0.00053 0.00000 -0.00500 -0.00507 2.10844 A13 2.08761 -0.00011 0.00000 -0.00550 -0.00556 2.08205 A14 2.12209 -0.00052 0.00000 0.03969 0.03965 2.16174 A15 2.09181 0.00027 0.00000 -0.04223 -0.04232 2.04948 A16 2.00158 0.00012 0.00000 0.01436 0.01422 2.01580 A17 0.94147 0.00104 0.00000 0.02099 0.02122 0.96269 A18 0.74019 0.00006 0.00000 0.00283 0.00085 0.74103 A19 1.17398 0.00077 0.00000 -0.03311 -0.03366 1.14032 A20 1.21932 0.00091 0.00000 0.07525 0.07261 1.29193 A21 2.09458 -0.00001 0.00000 0.00444 0.00405 2.09863 A22 2.11780 -0.00016 0.00000 0.01042 0.01002 2.12782 A23 2.00267 0.00010 0.00000 0.00298 0.00256 2.00523 D1 2.68748 -0.00009 0.00000 0.14231 0.14180 2.82928 D2 -0.01240 -0.00004 0.00000 0.07669 0.07604 0.06364 D3 -0.01248 -0.00001 0.00000 0.18176 0.18138 0.16889 D4 -2.71236 0.00004 0.00000 0.11614 0.11561 -2.59674 D5 -1.78031 0.00002 0.00000 0.30126 0.30236 -1.47795 D6 1.80300 0.00007 0.00000 0.23564 0.23660 2.03960 D7 -0.08506 -0.00025 0.00000 -0.23529 -0.23530 -0.32037 D8 -0.00183 -0.00013 0.00000 0.03053 0.03053 0.02869 D9 -2.96453 -0.00041 0.00000 0.05279 0.05285 -2.91168 D10 2.96280 0.00014 0.00000 0.00739 0.00733 2.97012 D11 0.00010 -0.00014 0.00000 0.02964 0.02965 0.02975 D12 -2.71851 -0.00009 0.00000 -0.01153 -0.01162 -2.73012 D13 0.01551 -0.00042 0.00000 0.02539 0.02554 0.04105 D14 0.60196 -0.00034 0.00000 0.01077 0.01062 0.61257 D15 -2.94722 -0.00068 0.00000 0.04769 0.04778 -2.89944 D16 2.94546 0.00033 0.00000 0.00753 0.00751 2.95297 D17 -0.60462 0.00013 0.00000 0.05928 0.05938 -0.54524 D18 -0.01528 0.00007 0.00000 0.02875 0.02865 0.01337 D19 2.71783 -0.00013 0.00000 0.08050 0.08052 2.79835 D20 1.87308 0.00043 0.00000 -0.03443 -0.03336 1.83971 D21 2.29118 0.00034 0.00000 -0.00161 -0.00659 2.28459 D22 1.49439 0.00056 0.00000 0.00901 0.01314 1.50753 D23 -1.64926 -0.00003 0.00000 0.00693 0.00785 -1.64142 D24 -1.23116 -0.00012 0.00000 0.03975 0.03462 -1.19654 D25 -2.02794 0.00010 0.00000 0.05037 0.05435 -1.97360 Item Value Threshold Converged? Maximum Force 0.001042 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.276548 0.001800 NO RMS Displacement 0.091146 0.001200 NO Predicted change in Energy=-2.154672D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.573915 -1.320300 1.218875 2 1 0 1.141150 -2.101750 0.696796 3 1 0 1.070274 -0.899689 2.105773 4 6 0 -0.803837 -1.307035 1.122760 5 1 0 -1.403283 -0.738989 1.849278 6 1 0 -1.342911 -2.097937 0.582959 7 6 0 0.645322 1.243878 0.393126 8 1 0 1.060575 2.038112 1.036432 9 6 0 -0.736265 1.221442 0.174469 10 1 0 -1.359319 2.008749 0.626200 11 6 0 1.453068 0.196208 0.032014 12 1 0 1.290348 -0.422030 -0.859734 13 1 0 2.471896 0.180562 0.437872 14 6 0 -1.347585 0.113059 -0.389250 15 1 0 -2.441598 0.028810 -0.395653 16 1 0 -0.829891 -0.529730 -1.114935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097719 0.000000 3 H 1.099942 1.853427 0.000000 4 C 1.381164 2.143827 2.155118 0.000000 5 H 2.155143 3.107969 2.492006 1.099927 0.000000 6 H 2.164100 2.486671 3.094870 1.098868 1.858480 7 C 2.694805 3.395775 2.776441 3.023175 3.201393 8 H 3.398391 4.154552 3.126382 3.830600 3.800474 9 C 3.044308 3.852418 3.390091 2.701300 2.663304 10 H 3.895026 4.811812 4.068300 3.398464 3.007975 11 C 2.116919 2.412434 2.376552 2.922855 3.512232 12 H 2.375034 2.294887 3.011781 3.016477 3.833387 13 H 2.542614 2.654594 2.431744 3.662300 4.225475 14 C 2.886650 3.504094 3.618956 2.144412 2.395850 15 H 3.676971 4.309155 4.410497 2.602369 2.589851 16 H 2.835903 3.104613 3.757720 2.369001 3.026405 6 7 8 9 10 6 H 0.000000 7 C 3.893178 0.000000 8 H 4.805131 1.103216 0.000000 9 C 3.398994 1.398963 2.153733 0.000000 10 H 4.106946 2.158225 2.454596 1.100958 0.000000 11 C 3.658433 1.371301 2.134366 2.421689 3.398217 12 H 3.438616 2.181964 3.114569 2.806731 3.890684 13 H 4.445824 2.114005 2.408442 3.383062 4.249228 14 C 2.415309 2.421268 3.396709 1.385642 2.150562 15 H 2.586088 3.409932 4.284084 2.157677 2.477028 16 H 2.367553 2.756118 3.846565 2.176679 3.123415 11 12 13 14 15 11 C 0.000000 12 H 1.097229 0.000000 13 H 1.096803 1.855520 0.000000 14 C 2.833378 2.732465 3.908595 0.000000 15 H 3.921650 3.787618 4.986002 1.097271 0.000000 16 H 2.656008 2.138257 3.717193 1.099001 1.851198 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 -1.458967 0.676135 -0.202081 2 1 0 -2.001409 1.148483 0.627154 3 1 0 -1.356182 1.297384 -1.103945 4 6 0 -1.444902 -0.701287 -0.302710 5 1 0 -1.173623 -1.183429 -1.253387 6 1 0 -2.015287 -1.327504 0.397308 7 6 0 1.233884 0.700029 -0.301854 8 1 0 1.769158 1.217561 -1.115936 9 6 0 1.256272 -0.698531 -0.276825 10 1 0 1.827028 -1.235470 -1.050158 11 6 0 0.391741 1.425597 0.501148 12 1 0 0.112561 1.129280 1.520053 13 1 0 0.261265 2.488971 0.266226 14 6 0 0.394217 -1.407451 0.544331 15 1 0 0.292422 -2.494182 0.431833 16 1 0 0.050588 -1.008049 1.508800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3542734 3.8785962 2.4660612 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 142.2901092269 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001097 -0.000427 0.000394 Ang= 0.14 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) = 0.112830584783 A.U. after 14 cycles NFock= 13 Conv=0.19D-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 -0.006585184 -0.007206484 0.005577354 2 1 0.001643119 -0.001115772 -0.001042527 3 1 -0.000162057 0.001713965 -0.000679892 4 6 0.003627280 0.002070440 0.001812966 5 1 0.000115813 -0.002337823 0.001642745 6 1 0.000659483 0.000959861 -0.001610210 7 6 -0.004985406 0.006815422 0.001582501 8 1 -0.000972853 0.000967431 -0.000588985 9 6 -0.006603613 -0.008661523 -0.004723785 10 1 0.000490518 0.000879925 -0.000433016 11 6 0.006935228 -0.002033548 0.000363144 12 1 -0.001846407 0.000200240 -0.000837976 13 1 0.004706338 -0.001891373 -0.002233849 14 6 0.003119137 0.008716625 0.001985507 15 1 -0.000603215 0.000298767 0.000034670 16 1 0.000461819 0.000623848 -0.000848647 ------------------------------------------------------------------- Cartesian Forces: Max 0.008716625 RMS 0.003429544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012326499 RMS 0.003958279 Search for a saddle point. Step number 30 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 25 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40008 0.00250 0.00385 0.01674 0.01948 Eigenvalues --- 0.02158 0.02394 0.03025 0.03869 0.04601 Eigenvalues --- 0.04692 0.05846 0.06684 0.08063 0.08577 Eigenvalues --- 0.09201 0.09594 0.10383 0.11378 0.11871 Eigenvalues --- 0.12362 0.12798 0.13618 0.16062 0.25043 Eigenvalues --- 0.29193 0.30309 0.30940 0.32188 0.32957 Eigenvalues --- 0.33038 0.35004 0.35150 0.36408 0.37327 Eigenvalues --- 0.48872 0.52060 0.53482 0.63328 0.82017 Eigenvalues --- 1.03317 2.22525 Eigenvectors required to have negative eigenvalues: A17 A20 A19 D4 D17 1 -0.38457 -0.38071 -0.28549 0.28360 -0.26732 D1 R3 D19 D6 R4 1 -0.25126 0.23531 -0.20319 0.19224 -0.19153 RFO step: Lambda0=7.351127541D-04 Lambda=-2.50002318D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04761564 RMS(Int)= 0.00188695 Iteration 2 RMS(Cart)= 0.00297539 RMS(Int)= 0.00049355 Iteration 3 RMS(Cart)= 0.00001120 RMS(Int)= 0.00049352 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07439 0.00146 0.00000 0.00234 0.00321 2.07759 R2 2.07859 -0.00135 0.00000 -0.00137 -0.00074 2.07785 R3 2.61002 -0.00451 0.00000 0.00284 0.00284 2.61287 R4 4.80484 0.00683 0.00000 0.02402 0.02418 4.82902 R5 5.01646 -0.00088 0.00000 -0.06812 -0.06896 4.94749 R6 4.59533 0.00078 0.00000 0.11858 0.11864 4.71397 R7 2.07856 -0.00019 0.00000 -0.00062 -0.00062 2.07794 R8 2.07656 -0.00022 0.00000 0.00212 0.00212 2.07868 R9 2.08478 -0.00001 0.00000 -0.00339 -0.00339 2.08138 R10 2.64366 0.00369 0.00000 -0.00203 -0.00203 2.64163 R11 2.59138 0.01193 0.00000 0.02331 0.02331 2.61469 R12 2.08051 0.00017 0.00000 0.00169 0.00169 2.08220 R13 2.61848 -0.00950 0.00000 -0.00926 -0.00926 2.60922 R14 2.07346 0.00084 0.00000 0.00475 0.00475 2.07821 R15 2.07266 0.00511 0.00000 0.00313 0.00313 2.07578 R16 2.07354 0.00058 0.00000 0.00330 0.00330 2.07684 R17 2.07681 0.00041 0.00000 0.00352 0.00352 2.08033 A1 2.00702 0.00250 0.00000 0.00185 0.00234 2.00937 A2 2.08197 -0.00038 0.00000 0.01211 0.01093 2.09291 A3 2.09738 -0.00104 0.00000 -0.00146 -0.00127 2.09611 A4 2.37112 0.00541 0.00000 -0.02167 -0.02195 2.34916 A5 2.09744 0.00000 0.00000 -0.00152 -0.00203 2.09541 A6 2.11371 -0.00064 0.00000 -0.01625 -0.01676 2.09695 A7 2.01398 0.00041 0.00000 -0.00084 -0.00140 2.01258 A8 2.06510 -0.00234 0.00000 0.00563 0.00555 2.07064 A9 2.07358 -0.00098 0.00000 0.01441 0.01434 2.08792 A10 2.12740 0.00386 0.00000 -0.01601 -0.01609 2.11132 A11 2.07521 -0.00259 0.00000 -0.00723 -0.00727 2.06794 A12 2.10844 0.00376 0.00000 0.00473 0.00470 2.11314 A13 2.08205 -0.00072 0.00000 0.00497 0.00495 2.08700 A14 2.16174 -0.00390 0.00000 -0.03820 -0.03820 2.12354 A15 2.04948 0.00424 0.00000 0.03339 0.03334 2.08283 A16 2.01580 -0.00148 0.00000 -0.00289 -0.00296 2.01283 A17 0.96269 0.01233 0.00000 -0.00954 -0.00944 0.95324 A18 0.74103 0.00070 0.00000 0.00095 0.00045 0.74148 A19 1.14032 0.00926 0.00000 0.02356 0.02358 1.16390 A20 1.29193 0.01113 0.00000 -0.03781 -0.03888 1.25305 A21 2.09863 -0.00010 0.00000 -0.00248 -0.00284 2.09579 A22 2.12782 -0.00084 0.00000 -0.00896 -0.00932 2.11851 A23 2.00523 0.00060 0.00000 -0.00335 -0.00373 2.00150 D1 2.82928 -0.00014 0.00000 -0.09579 -0.09590 2.73337 D2 0.06364 0.00052 0.00000 -0.03771 -0.03795 0.02569 D3 0.16889 -0.00332 0.00000 -0.12542 -0.12558 0.04331 D4 -2.59674 -0.00267 0.00000 -0.06734 -0.06762 -2.66437 D5 -1.47795 -0.00178 0.00000 -0.18390 -0.18344 -1.66139 D6 2.03960 -0.00112 0.00000 -0.12581 -0.12548 1.91412 D7 -0.32037 -0.00373 0.00000 0.13419 0.13388 -0.18649 D8 0.02869 -0.00205 0.00000 -0.01799 -0.01799 0.01070 D9 -2.91168 -0.00455 0.00000 -0.03258 -0.03253 -2.94421 D10 2.97012 0.00095 0.00000 0.00700 0.00695 2.97707 D11 0.02975 -0.00155 0.00000 -0.00759 -0.00759 0.02216 D12 -2.73012 -0.00050 0.00000 0.01681 0.01675 -2.71337 D13 0.04105 -0.00431 0.00000 -0.00722 -0.00710 0.03395 D14 0.61257 -0.00337 0.00000 -0.00730 -0.00742 0.60516 D15 -2.89944 -0.00718 0.00000 -0.03133 -0.03127 -2.93071 D16 2.95297 0.00135 0.00000 -0.00270 -0.00273 2.95024 D17 -0.54524 0.00033 0.00000 -0.05283 -0.05275 -0.59799 D18 0.01337 -0.00095 0.00000 -0.01596 -0.01605 -0.00267 D19 2.79835 -0.00197 0.00000 -0.06610 -0.06606 2.73229 D20 1.83971 0.00286 0.00000 0.02416 0.02455 1.86426 D21 2.28459 0.00190 0.00000 0.01050 0.00894 2.29353 D22 1.50753 0.00464 0.00000 -0.00568 -0.00432 1.50321 D23 -1.64142 -0.00129 0.00000 -0.00627 -0.00600 -1.64742 D24 -1.19654 -0.00224 0.00000 -0.01993 -0.02161 -1.21815 D25 -1.97360 0.00050 0.00000 -0.03610 -0.03487 -2.00847 Item Value Threshold Converged? Maximum Force 0.012326 0.000450 NO RMS Force 0.003958 0.000300 NO Maximum Displacement 0.152677 0.001800 NO RMS Displacement 0.048717 0.001200 NO Predicted change in Energy=-1.052999D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574430 -1.316860 1.251879 2 1 0 1.178033 -2.095934 0.764619 3 1 0 1.029439 -0.863624 2.144378 4 6 0 -0.799185 -1.309329 1.094096 5 1 0 -1.436635 -0.814150 1.840804 6 1 0 -1.291563 -2.094927 0.502166 7 6 0 0.651284 1.251598 0.394823 8 1 0 1.076324 2.065864 1.002638 9 6 0 -0.730362 1.223768 0.184179 10 1 0 -1.345467 2.024272 0.625676 11 6 0 1.448239 0.179604 0.034080 12 1 0 1.228856 -0.429598 -0.854839 13 1 0 2.487834 0.139222 0.386529 14 6 0 -1.345240 0.116611 -0.365888 15 1 0 -2.441236 0.035390 -0.359953 16 1 0 -0.842892 -0.498548 -1.128204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099416 0.000000 3 H 1.099550 1.855910 0.000000 4 C 1.382669 2.153299 2.155368 0.000000 5 H 2.154979 3.104454 2.485181 1.099599 0.000000 6 H 2.156244 2.483503 3.098389 1.099991 1.858329 7 C 2.708769 3.408839 2.770940 3.025094 3.273772 8 H 3.428825 4.169839 3.144466 3.862361 3.913051 9 C 3.049141 3.872894 3.361025 2.692447 2.719621 10 H 3.904010 4.833575 4.035663 3.410386 3.088929 11 C 2.118013 2.405155 2.391041 2.896804 3.546026 12 H 2.377765 2.324199 3.037012 2.947070 3.810408 13 H 2.555410 2.618101 2.494524 3.661072 4.292469 14 C 2.890873 3.541230 3.591851 2.112590 2.396698 15 H 3.677068 4.348139 4.373269 2.572714 2.564034 16 H 2.888466 3.196648 3.787967 2.365987 3.044198 6 7 8 9 10 6 H 0.000000 7 C 3.871099 0.000000 8 H 4.813475 1.101421 0.000000 9 C 3.380799 1.397888 2.154789 0.000000 10 H 4.121402 2.153446 2.451306 1.101852 0.000000 11 C 3.591533 1.383635 2.152767 2.420561 3.399644 12 H 3.311690 2.172939 3.114614 2.766173 3.852342 13 H 4.391883 2.147176 2.466556 3.402055 4.278411 14 C 2.376405 2.419294 3.396531 1.380741 2.149969 15 H 2.569678 3.407716 4.284006 2.153001 2.475445 16 H 2.325476 2.759562 3.847088 2.168268 3.113406 11 12 13 14 15 11 C 0.000000 12 H 1.099742 0.000000 13 H 1.098458 1.857304 0.000000 14 C 2.822670 2.676450 3.906290 0.000000 15 H 3.912043 3.732385 4.986357 1.099018 0.000000 16 H 2.657080 2.090842 3.714149 1.100863 1.852027 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 -1.483061 0.638469 -0.232449 2 1 0 -2.050117 1.135097 0.567877 3 1 0 -1.366613 1.224892 -1.155248 4 6 0 -1.414850 -0.741866 -0.274822 5 1 0 -1.203412 -1.253954 -1.224652 6 1 0 -1.946548 -1.344552 0.476209 7 6 0 1.223065 0.738698 -0.297759 8 1 0 1.776559 1.278145 -1.082469 9 6 0 1.276287 -0.658064 -0.280010 10 1 0 1.879259 -1.170746 -1.046601 11 6 0 0.336481 1.427758 0.510702 12 1 0 0.071166 1.067208 1.515215 13 1 0 0.172165 2.499991 0.337712 14 6 0 0.428859 -1.393365 0.524752 15 1 0 0.356047 -2.482610 0.397928 16 1 0 0.110802 -1.023255 1.511543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3769097 3.8780968 2.4681796 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 142.3149210127 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999895 -0.000743 0.000970 -0.014473 Ang= -1.66 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) = 0.111797283275 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 0.000487533 0.000446409 0.000105217 2 1 0.000309485 -0.000303097 -0.000356828 3 1 -0.000155210 0.000193383 0.000222983 4 6 -0.001259112 0.000229384 -0.000666753 5 1 0.000022530 -0.000737950 0.000717355 6 1 0.000065730 -0.000438410 0.000076582 7 6 -0.000539663 -0.001079278 -0.002004271 8 1 -0.000161301 0.000155676 -0.000089230 9 6 0.001634769 0.001874083 0.001305107 10 1 0.000152903 0.000212432 -0.000134532 11 6 -0.000656130 0.000661890 0.003390618 12 1 -0.000025400 0.000095351 -0.000047953 13 1 0.001071170 -0.000128967 -0.001338378 14 6 -0.000820596 -0.001673171 -0.000756127 15 1 -0.000003244 0.000185870 -0.000057215 16 1 -0.000123464 0.000306396 -0.000366575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390618 RMS 0.000882503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003127726 RMS 0.000824954 Search for a saddle point. Step number 31 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 20 21 22 23 24 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39769 0.00207 0.00685 0.01572 0.01907 Eigenvalues --- 0.02170 0.02447 0.02981 0.03881 0.04564 Eigenvalues --- 0.04752 0.05815 0.06720 0.08020 0.08442 Eigenvalues --- 0.09181 0.09617 0.10436 0.11406 0.11901 Eigenvalues --- 0.12386 0.12820 0.13645 0.16135 0.25134 Eigenvalues --- 0.29145 0.30322 0.30941 0.32191 0.32901 Eigenvalues --- 0.33052 0.35005 0.35150 0.36413 0.37327 Eigenvalues --- 0.49004 0.52176 0.53585 0.63657 0.81995 Eigenvalues --- 1.03654 2.22802 Eigenvectors required to have negative eigenvalues: A17 A20 A19 D4 D17 1 0.37344 0.37083 0.27753 -0.27187 0.26206 D1 R4 R3 D19 D6 1 0.25061 0.23858 -0.23460 0.19013 -0.17306 RFO step: Lambda0=1.096299989D-06 Lambda=-4.98681791D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07157825 RMS(Int)= 0.00293117 Iteration 2 RMS(Cart)= 0.00509971 RMS(Int)= 0.00061319 Iteration 3 RMS(Cart)= 0.00001323 RMS(Int)= 0.00061314 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00061314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07759 0.00035 0.00000 0.00427 0.00543 2.08302 R2 2.07785 0.00014 0.00000 0.00205 0.00304 2.08088 R3 2.61287 0.00114 0.00000 0.00222 0.00222 2.61509 R4 4.82902 0.00178 0.00000 0.02897 0.02945 4.85847 R5 4.94749 -0.00069 0.00000 -0.10791 -0.10860 4.83889 R6 4.71397 -0.00018 0.00000 0.14736 0.14665 4.86062 R7 2.07794 0.00014 0.00000 -0.00003 -0.00003 2.07791 R8 2.07868 0.00024 0.00000 0.00051 0.00051 2.07919 R9 2.08138 0.00000 0.00000 0.00215 0.00215 2.08353 R10 2.64163 -0.00085 0.00000 -0.00335 -0.00335 2.63828 R11 2.61469 -0.00064 0.00000 -0.01104 -0.01104 2.60365 R12 2.08220 0.00002 0.00000 -0.00070 -0.00070 2.08150 R13 2.60922 0.00184 0.00000 0.01303 0.01303 2.62225 R14 2.07821 -0.00001 0.00000 0.00250 0.00250 2.08071 R15 2.07578 0.00014 0.00000 0.00281 0.00281 2.07860 R16 2.07684 -0.00001 0.00000 -0.00231 -0.00231 2.07453 R17 2.08033 0.00003 0.00000 -0.00145 -0.00145 2.07888 A1 2.00937 0.00077 0.00000 0.00013 0.00118 2.01055 A2 2.09291 -0.00056 0.00000 0.00384 0.00325 2.09616 A3 2.09611 -0.00050 0.00000 -0.00190 -0.00257 2.09354 A4 2.34916 0.00313 0.00000 0.00789 0.00734 2.35650 A5 2.09541 -0.00024 0.00000 -0.00105 -0.00107 2.09434 A6 2.09695 -0.00029 0.00000 -0.00505 -0.00507 2.09187 A7 2.01258 0.00020 0.00000 0.00214 0.00212 2.01470 A8 2.07064 -0.00117 0.00000 -0.01116 -0.01116 2.05948 A9 2.08792 -0.00093 0.00000 0.00245 0.00245 2.09037 A10 2.11132 0.00217 0.00000 0.00798 0.00798 2.11930 A11 2.06794 -0.00063 0.00000 -0.00261 -0.00267 2.06527 A12 2.11314 0.00085 0.00000 -0.00089 -0.00095 2.11219 A13 2.08700 -0.00014 0.00000 0.00673 0.00667 2.09367 A14 2.12354 -0.00005 0.00000 -0.00327 -0.00332 2.12021 A15 2.08283 -0.00043 0.00000 0.01385 0.01381 2.09664 A16 2.01283 0.00008 0.00000 -0.01694 -0.01697 1.99586 A17 0.95324 0.00155 0.00000 -0.02024 -0.02016 0.93309 A18 0.74148 0.00036 0.00000 0.00133 0.00030 0.74179 A19 1.16390 0.00135 0.00000 0.01678 0.01587 1.17978 A20 1.25305 0.00101 0.00000 -0.05289 -0.05345 1.19960 A21 2.09579 -0.00021 0.00000 -0.00175 -0.00176 2.09403 A22 2.11851 -0.00007 0.00000 -0.00544 -0.00545 2.11306 A23 2.00150 0.00008 0.00000 0.00512 0.00511 2.00661 D1 2.73337 -0.00086 0.00000 -0.08644 -0.08654 2.64683 D2 0.02569 -0.00004 0.00000 -0.07653 -0.07664 -0.05095 D3 0.04331 -0.00034 0.00000 -0.09170 -0.09156 -0.04824 D4 -2.66437 0.00048 0.00000 -0.08179 -0.08166 -2.74602 D5 -1.66139 -0.00066 0.00000 -0.18828 -0.18830 -1.84969 D6 1.91412 0.00017 0.00000 -0.17837 -0.17841 1.73571 D7 -0.18649 0.00040 0.00000 0.15708 0.15708 -0.02940 D8 0.01070 -0.00033 0.00000 -0.02264 -0.02267 -0.01196 D9 -2.94421 -0.00082 0.00000 -0.04309 -0.04307 -2.98728 D10 2.97707 0.00006 0.00000 -0.02717 -0.02718 2.94989 D11 0.02216 -0.00043 0.00000 -0.04761 -0.04758 -0.02543 D12 -2.71337 0.00021 0.00000 -0.00579 -0.00578 -2.71915 D13 0.03395 -0.00097 0.00000 -0.02821 -0.02823 0.00572 D14 0.60516 -0.00016 0.00000 0.00012 0.00015 0.60531 D15 -2.93071 -0.00134 0.00000 -0.02229 -0.02231 -2.95301 D16 2.95024 0.00035 0.00000 0.00270 0.00273 2.95296 D17 -0.59799 -0.00023 0.00000 -0.00212 -0.00209 -0.60008 D18 -0.00267 -0.00008 0.00000 -0.01697 -0.01700 -0.01967 D19 2.73229 -0.00067 0.00000 -0.02179 -0.02182 2.71047 D20 1.86426 0.00122 0.00000 0.01635 0.01663 1.88090 D21 2.29353 0.00106 0.00000 0.00101 -0.00117 2.29236 D22 1.50321 0.00099 0.00000 -0.01469 -0.01285 1.49036 D23 -1.64742 0.00009 0.00000 -0.00222 -0.00191 -1.64932 D24 -1.21815 -0.00007 0.00000 -0.01757 -0.01971 -1.23786 D25 -2.00847 -0.00013 0.00000 -0.03327 -0.03139 -2.03986 Item Value Threshold Converged? Maximum Force 0.003128 0.000450 NO RMS Force 0.000825 0.000300 NO Maximum Displacement 0.234156 0.001800 NO RMS Displacement 0.071978 0.001200 NO Predicted change in Energy=-2.885977D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566763 -1.287617 1.288504 2 1 0 1.234482 -2.051435 0.857495 3 1 0 0.954480 -0.777517 2.184059 4 6 0 -0.797722 -1.354233 1.067663 5 1 0 -1.495498 -0.938060 1.808600 6 1 0 -1.210082 -2.143417 0.421350 7 6 0 0.669232 1.244652 0.374921 8 1 0 1.114857 2.069533 0.955111 9 6 0 -0.716303 1.237669 0.203494 10 1 0 -1.304022 2.047737 0.663533 11 6 0 1.441812 0.158675 0.025516 12 1 0 1.190531 -0.470236 -0.842628 13 1 0 2.498077 0.112056 0.328849 14 6 0 -1.362294 0.143719 -0.354628 15 1 0 -2.457567 0.077458 -0.320877 16 1 0 -0.884888 -0.455623 -1.143981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102287 0.000000 3 H 1.101156 1.860387 0.000000 4 C 1.383845 2.158730 2.156190 0.000000 5 H 2.155367 3.097902 2.483774 1.099582 0.000000 6 H 2.154420 2.484870 3.107757 1.100260 1.859788 7 C 2.693978 3.378842 2.728280 3.063666 3.392008 8 H 3.417897 4.123860 3.105114 3.923366 4.072838 9 C 3.033246 3.879625 3.282550 2.733382 2.813771 10 H 3.874921 4.825437 3.923633 3.463100 3.203565 11 C 2.110121 2.370604 2.402760 2.896631 3.606938 12 H 2.366204 2.322185 3.051389 2.895481 3.802975 13 H 2.570992 2.560632 2.572127 3.682139 4.386462 14 C 2.910303 3.609874 3.558237 2.141381 2.422302 15 H 3.687832 4.421761 4.318304 2.594777 2.547848 16 H 2.952370 3.323290 3.816116 2.388821 3.053412 6 7 8 9 10 6 H 0.000000 7 C 3.874659 0.000000 8 H 4.841404 1.102556 0.000000 9 C 3.423890 1.396118 2.147108 0.000000 10 H 4.199196 2.149877 2.436487 1.101480 0.000000 11 C 3.533957 1.377792 2.149982 2.419374 3.393409 12 H 3.187494 2.166800 3.112558 2.765381 3.851169 13 H 4.341217 2.151644 2.477341 3.408073 4.279583 14 C 2.419979 2.423095 3.400066 1.387635 2.159938 15 H 2.653187 3.409303 4.284708 2.157094 2.486309 16 H 2.324792 2.759219 3.844682 2.170565 3.116022 11 12 13 14 15 11 C 0.000000 12 H 1.101066 0.000000 13 H 1.099946 1.849622 0.000000 14 C 2.829796 2.670581 3.920537 0.000000 15 H 3.915577 3.725696 4.998175 1.097794 0.000000 16 H 2.675560 2.097234 3.733088 1.100094 1.853373 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 -1.439813 0.697919 -0.273587 2 1 0 -1.985988 1.290074 0.478797 3 1 0 -1.250846 1.212803 -1.228433 4 6 0 -1.478011 -0.684710 -0.229936 5 1 0 -1.365059 -1.267276 -1.155646 6 1 0 -2.014931 -1.192344 0.585292 7 6 0 1.254162 0.700607 -0.276537 8 1 0 1.848361 1.232344 -1.037993 9 6 0 1.254398 -0.695277 -0.302084 10 1 0 1.837126 -1.203635 -1.086468 11 6 0 0.381423 1.404313 0.524359 12 1 0 0.076569 1.026991 1.512812 13 1 0 0.273692 2.492005 0.401066 14 6 0 0.392423 -1.425387 0.503812 15 1 0 0.277940 -2.505876 0.347003 16 1 0 0.115646 -1.069872 1.507410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3704112 3.8457656 2.4508945 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 142.1219357087 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999801 -0.001131 -0.001082 0.019871 Ang= -2.28 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) = 0.111900467089 A.U. after 14 cycles NFock= 13 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 -0.000848706 -0.001847789 0.000747265 2 1 -0.000955818 0.000799476 0.000324893 3 1 -0.000483153 -0.000888278 -0.000460019 4 6 0.002607036 0.000598058 -0.000283471 5 1 -0.000038810 0.000928796 -0.001192616 6 1 -0.000186712 0.000648009 0.000067858 7 6 -0.000783525 0.004087814 0.002026283 8 1 0.000377323 -0.000313238 0.000069139 9 6 -0.005290193 -0.006311947 -0.004402568 10 1 -0.000496539 -0.000477530 -0.000092748 11 6 0.003552672 -0.002684156 -0.002099813 12 1 -0.000326244 0.000064310 -0.000047071 13 1 -0.000432263 0.000240701 0.000120159 14 6 0.003444753 0.005862083 0.004378824 15 1 -0.000253922 -0.000158866 0.000156297 16 1 0.000114102 -0.000547443 0.000687588 ------------------------------------------------------------------- Cartesian Forces: Max 0.006311947 RMS 0.002130362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007703773 RMS 0.002140954 Search for a saddle point. Step number 32 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.38951 0.00334 0.00600 0.00698 0.01729 Eigenvalues --- 0.02137 0.02381 0.02941 0.03848 0.04546 Eigenvalues --- 0.04703 0.05805 0.06762 0.07872 0.08324 Eigenvalues --- 0.09138 0.09736 0.10501 0.11533 0.11873 Eigenvalues --- 0.12387 0.12813 0.13628 0.16263 0.25033 Eigenvalues --- 0.29211 0.30377 0.30941 0.32251 0.32826 Eigenvalues --- 0.33076 0.35004 0.35151 0.36416 0.37326 Eigenvalues --- 0.49530 0.52658 0.53696 0.63615 0.81904 Eigenvalues --- 1.03729 2.21740 Eigenvectors required to have negative eigenvalues: A17 A20 A19 D4 D17 1 -0.37474 -0.37049 -0.28725 0.26432 -0.26129 D1 R4 R3 D19 D18 1 -0.24941 -0.23664 0.23515 -0.18080 0.16878 RFO step: Lambda0=3.669099778D-05 Lambda=-6.12439462D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03261581 RMS(Int)= 0.00066952 Iteration 2 RMS(Cart)= 0.00127022 RMS(Int)= 0.00011926 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00011925 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011925 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08302 -0.00097 0.00000 -0.00433 -0.00415 2.07887 R2 2.08088 -0.00057 0.00000 -0.00550 -0.00533 2.07556 R3 2.61509 -0.00223 0.00000 -0.00268 -0.00268 2.61241 R4 4.85847 -0.00358 0.00000 0.01621 0.01625 4.87473 R5 4.83889 0.00145 0.00000 0.06235 0.06237 4.90127 R6 4.86062 0.00135 0.00000 -0.03710 -0.03731 4.82330 R7 2.07791 -0.00043 0.00000 -0.00041 -0.00041 2.07750 R8 2.07919 -0.00043 0.00000 0.00079 0.00079 2.07998 R9 2.08353 -0.00005 0.00000 -0.00192 -0.00192 2.08161 R10 2.63828 0.00238 0.00000 0.00288 0.00288 2.64116 R11 2.60365 0.00402 0.00000 0.01134 0.01134 2.61499 R12 2.08150 -0.00012 0.00000 0.00118 0.00118 2.08268 R13 2.62225 -0.00770 0.00000 -0.01862 -0.01862 2.60363 R14 2.08071 0.00007 0.00000 -0.00153 -0.00153 2.07918 R15 2.07860 -0.00053 0.00000 -0.00263 -0.00263 2.07597 R16 2.07453 0.00027 0.00000 0.00277 0.00277 2.07730 R17 2.07888 -0.00015 0.00000 0.00125 0.00125 2.08012 A1 2.01055 -0.00164 0.00000 0.00254 0.00260 2.01315 A2 2.09616 0.00114 0.00000 0.00009 0.00013 2.09629 A3 2.09354 0.00118 0.00000 0.00670 0.00631 2.09986 A4 2.35650 -0.00718 0.00000 -0.01848 -0.01852 2.33799 A5 2.09434 0.00053 0.00000 0.00108 0.00102 2.09535 A6 2.09187 0.00043 0.00000 -0.00323 -0.00329 2.08859 A7 2.01470 -0.00047 0.00000 -0.00584 -0.00591 2.00879 A8 2.05948 0.00143 0.00000 0.00778 0.00777 2.06726 A9 2.09037 0.00122 0.00000 -0.00043 -0.00044 2.08993 A10 2.11930 -0.00282 0.00000 -0.00601 -0.00602 2.11327 A11 2.06527 0.00109 0.00000 0.00126 0.00126 2.06652 A12 2.11219 -0.00067 0.00000 0.00542 0.00542 2.11761 A13 2.09367 -0.00063 0.00000 -0.00718 -0.00718 2.08650 A14 2.12021 -0.00191 0.00000 0.00164 0.00157 2.12178 A15 2.09664 0.00287 0.00000 0.00167 0.00160 2.09824 A16 1.99586 -0.00012 0.00000 0.00423 0.00416 2.00002 A17 0.93309 -0.00494 0.00000 0.01059 0.01061 0.94369 A18 0.74179 -0.00092 0.00000 -0.00312 -0.00328 0.73850 A19 1.17978 -0.00401 0.00000 -0.00709 -0.00732 1.17246 A20 1.19960 -0.00403 0.00000 0.02192 0.02191 1.22151 A21 2.09403 0.00005 0.00000 -0.00148 -0.00148 2.09255 A22 2.11306 0.00037 0.00000 0.00426 0.00426 2.11732 A23 2.00661 -0.00007 0.00000 -0.00414 -0.00414 2.00247 D1 2.64683 0.00153 0.00000 0.02462 0.02471 2.67154 D2 -0.05095 0.00040 0.00000 0.04646 0.04653 -0.00442 D3 -0.04824 0.00018 0.00000 0.00022 0.00029 -0.04796 D4 -2.74602 -0.00094 0.00000 0.02206 0.02211 -2.72392 D5 -1.84969 0.00093 0.00000 0.04854 0.04841 -1.80128 D6 1.73571 -0.00019 0.00000 0.07038 0.07023 1.80595 D7 -0.02940 -0.00007 0.00000 -0.06222 -0.06214 -0.09154 D8 -0.01196 0.00129 0.00000 0.02573 0.02571 0.01375 D9 -2.98728 0.00283 0.00000 0.02985 0.02985 -2.95743 D10 2.94989 0.00037 0.00000 0.03423 0.03424 2.98413 D11 -0.02543 0.00192 0.00000 0.03836 0.03837 0.01294 D12 -2.71915 0.00062 0.00000 -0.00937 -0.00938 -2.72853 D13 0.00572 0.00297 0.00000 0.01286 0.01285 0.01857 D14 0.60531 0.00153 0.00000 -0.01884 -0.01883 0.58647 D15 -2.95301 0.00388 0.00000 0.00340 0.00340 -2.94961 D16 2.95296 -0.00090 0.00000 -0.02357 -0.02357 2.92940 D17 -0.60008 0.00006 0.00000 -0.02838 -0.02838 -0.62846 D18 -0.01967 0.00052 0.00000 -0.02020 -0.02020 -0.03987 D19 2.71047 0.00147 0.00000 -0.02501 -0.02501 2.68546 D20 1.88090 -0.00080 0.00000 -0.00025 -0.00024 1.88066 D21 2.29236 -0.00060 0.00000 0.00705 0.00668 2.29904 D22 1.49036 -0.00097 0.00000 0.01376 0.01408 1.50445 D23 -1.64932 0.00091 0.00000 0.01994 0.01998 -1.62934 D24 -1.23786 0.00111 0.00000 0.02725 0.02690 -1.21096 D25 -2.03986 0.00075 0.00000 0.03396 0.03430 -2.00555 Item Value Threshold Converged? Maximum Force 0.007704 0.000450 NO RMS Force 0.002141 0.000300 NO Maximum Displacement 0.096810 0.001800 NO RMS Displacement 0.032685 0.001200 NO Predicted change in Energy=-2.971093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.568608 -1.310913 1.279419 2 1 0 1.208146 -2.075112 0.813386 3 1 0 0.987224 -0.828747 2.173077 4 6 0 -0.798106 -1.330198 1.072482 5 1 0 -1.475069 -0.901793 1.825341 6 1 0 -1.241798 -2.111057 0.436170 7 6 0 0.662078 1.254907 0.383351 8 1 0 1.096038 2.078935 0.971610 9 6 0 -0.721554 1.233761 0.187090 10 1 0 -1.324603 2.049761 0.617340 11 6 0 1.450084 0.173043 0.031932 12 1 0 1.207760 -0.458308 -0.835958 13 1 0 2.499800 0.126280 0.352448 14 6 0 -1.352452 0.132049 -0.348147 15 1 0 -2.448375 0.055673 -0.309451 16 1 0 -0.875923 -0.474921 -1.133108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100089 0.000000 3 H 1.098338 1.857685 0.000000 4 C 1.382426 2.155707 2.156424 0.000000 5 H 2.154536 3.098447 2.487799 1.099367 0.000000 6 H 2.151481 2.479074 3.103176 1.100679 1.856483 7 C 2.719394 3.401786 2.765945 3.047918 3.361263 8 H 3.444416 4.158571 3.148012 3.901301 4.027927 9 C 3.055007 3.881318 3.334368 2.713608 2.795040 10 H 3.913659 4.844361 4.006329 3.450866 3.192739 11 C 2.129636 2.392364 2.408802 2.897729 3.595568 12 H 2.368601 2.309629 3.039762 2.902728 3.804834 13 H 2.579594 2.593639 2.552383 3.676407 4.361873 14 C 2.901996 3.574546 3.571244 2.112736 2.409962 15 H 3.673452 4.378487 4.329952 2.560032 2.534048 16 H 2.933572 3.269984 3.811479 2.366893 3.048544 6 7 8 9 10 6 H 0.000000 7 C 3.867459 0.000000 8 H 4.827857 1.101541 0.000000 9 C 3.394187 1.397642 2.152540 0.000000 10 H 4.165583 2.152544 2.446602 1.102106 0.000000 11 C 3.553413 1.383791 2.154244 2.421819 3.400538 12 H 3.217176 2.172461 3.117273 2.762603 3.849071 13 H 4.360303 2.156844 2.483299 3.410422 4.289057 14 C 2.378849 2.419551 3.395177 1.377781 2.147221 15 H 2.589690 3.404857 4.277566 2.148571 2.469452 16 H 2.296397 2.767200 3.852356 2.164797 3.104738 11 12 13 14 15 11 C 0.000000 12 H 1.100254 0.000000 13 H 1.098555 1.850248 0.000000 14 C 2.828488 2.672296 3.915446 0.000000 15 H 3.915136 3.729438 4.992748 1.099262 0.000000 16 H 2.680948 2.104830 3.736821 1.100753 1.852713 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 -1.466852 0.680867 -0.259361 2 1 0 -2.009968 1.234717 0.520686 3 1 0 -1.306966 1.226934 -1.198826 4 6 0 -1.449949 -0.701372 -0.244175 5 1 0 -1.321051 -1.260767 -1.181763 6 1 0 -1.978827 -1.243935 0.554203 7 6 0 1.252267 0.707883 -0.287035 8 1 0 1.837826 1.235240 -1.056716 9 6 0 1.263351 -0.689710 -0.283427 10 1 0 1.868280 -1.211133 -1.042911 11 6 0 0.375402 1.417415 0.514556 12 1 0 0.071086 1.046226 1.504591 13 1 0 0.249548 2.499585 0.373522 14 6 0 0.393638 -1.410999 0.505005 15 1 0 0.280291 -2.493001 0.347519 16 1 0 0.102636 -1.058367 1.506316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3813535 3.8492930 2.4489518 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 142.1713506527 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.001205 0.000719 -0.005174 Ang= 0.61 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) = 0.111780646385 A.U. after 13 cycles NFock= 12 Conv=0.69D-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 -0.000503467 0.000845389 -0.001300625 2 1 -0.000028900 0.000041226 -0.000013153 3 1 -0.000007853 -0.000016531 0.000754775 4 6 0.000525174 -0.002415288 0.001009889 5 1 -0.000036708 0.001124691 -0.000438823 6 1 -0.000170190 -0.000333591 0.000238112 7 6 0.002494631 -0.002746006 -0.001901565 8 1 0.000126779 -0.000064735 -0.000035467 9 6 0.001741753 0.003917786 0.001937684 10 1 0.000165390 -0.000159824 0.000775208 11 6 -0.001441379 0.002077816 0.001782152 12 1 -0.000395794 0.000485782 -0.000339278 13 1 0.000087810 0.000558683 0.000018365 14 6 -0.002648341 -0.003131996 -0.002015939 15 1 -0.000183101 0.000210169 -0.000671774 16 1 0.000274196 -0.000393570 0.000200437 ------------------------------------------------------------------- Cartesian Forces: Max 0.003917786 RMS 0.001325199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004788319 RMS 0.001128354 Search for a saddle point. Step number 33 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39778 0.00168 0.00662 0.01198 0.01819 Eigenvalues --- 0.02142 0.02376 0.02986 0.03836 0.04574 Eigenvalues --- 0.04661 0.05769 0.06795 0.07902 0.08386 Eigenvalues --- 0.09145 0.09755 0.10553 0.11527 0.11898 Eigenvalues --- 0.12379 0.12805 0.13621 0.16307 0.24966 Eigenvalues --- 0.29314 0.30389 0.30941 0.32310 0.32893 Eigenvalues --- 0.33087 0.35005 0.35133 0.36409 0.37329 Eigenvalues --- 0.50068 0.52960 0.54062 0.64673 0.81977 Eigenvalues --- 1.04074 2.22489 Eigenvectors required to have negative eigenvalues: A17 A20 A19 D4 D17 1 -0.37448 -0.37208 -0.28226 0.26443 -0.25163 D1 R4 R3 D19 D18 1 -0.24969 -0.24740 0.23470 -0.17337 0.17035 RFO step: Lambda0=1.197913431D-05 Lambda=-2.40882322D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01259430 RMS(Int)= 0.00011114 Iteration 2 RMS(Cart)= 0.00016685 RMS(Int)= 0.00002318 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07887 -0.00017 0.00000 0.00037 0.00038 2.07925 R2 2.07556 0.00042 0.00000 0.00251 0.00251 2.07807 R3 2.61241 -0.00041 0.00000 0.00119 0.00119 2.61360 R4 4.87473 0.00141 0.00000 -0.00798 -0.00798 4.86675 R5 4.90127 -0.00020 0.00000 0.00658 0.00655 4.90782 R6 4.82330 -0.00041 0.00000 -0.00243 -0.00241 4.82089 R7 2.07750 0.00016 0.00000 0.00059 0.00059 2.07809 R8 2.07998 0.00017 0.00000 -0.00075 -0.00075 2.07923 R9 2.08161 -0.00002 0.00000 0.00040 0.00040 2.08201 R10 2.64116 0.00061 0.00000 -0.00044 -0.00044 2.64072 R11 2.61499 -0.00341 0.00000 -0.00386 -0.00386 2.61112 R12 2.08268 0.00009 0.00000 -0.00069 -0.00069 2.08199 R13 2.60363 0.00479 0.00000 0.00907 0.00907 2.61270 R14 2.07918 0.00008 0.00000 0.00047 0.00047 2.07964 R15 2.07597 -0.00004 0.00000 0.00031 0.00031 2.07628 R16 2.07730 0.00014 0.00000 -0.00062 -0.00062 2.07668 R17 2.08012 0.00019 0.00000 0.00009 0.00009 2.08021 A1 2.01315 0.00067 0.00000 -0.00169 -0.00175 2.01140 A2 2.09629 -0.00037 0.00000 -0.00005 -0.00014 2.09614 A3 2.09986 -0.00061 0.00000 -0.00552 -0.00555 2.09431 A4 2.33799 0.00269 0.00000 0.00736 0.00736 2.34534 A5 2.09535 0.00003 0.00000 -0.00036 -0.00042 2.09494 A6 2.08859 0.00015 0.00000 0.00551 0.00545 2.09404 A7 2.00879 0.00002 0.00000 0.00287 0.00280 2.01160 A8 2.06726 -0.00077 0.00000 -0.00009 -0.00009 2.06717 A9 2.08993 -0.00129 0.00000 -0.00103 -0.00103 2.08890 A10 2.11327 0.00211 0.00000 0.00054 0.00054 2.11381 A11 2.06652 -0.00073 0.00000 0.00080 0.00080 2.06733 A12 2.11761 0.00092 0.00000 -0.00381 -0.00382 2.11379 A13 2.08650 -0.00012 0.00000 0.00231 0.00231 2.08881 A14 2.12178 0.00054 0.00000 -0.00328 -0.00330 2.11848 A15 2.09824 -0.00229 0.00000 -0.00656 -0.00659 2.09165 A16 2.00002 0.00137 0.00000 0.00546 0.00542 2.00545 A17 0.94369 0.00196 0.00000 -0.00464 -0.00464 0.93905 A18 0.73850 0.00026 0.00000 -0.00025 -0.00026 0.73824 A19 1.17246 0.00215 0.00000 -0.00346 -0.00346 1.16900 A20 1.22151 0.00108 0.00000 -0.00264 -0.00265 1.21886 A21 2.09255 0.00014 0.00000 0.00194 0.00194 2.09449 A22 2.11732 -0.00008 0.00000 -0.00139 -0.00139 2.11593 A23 2.00247 -0.00012 0.00000 0.00012 0.00012 2.00259 D1 2.67154 0.00027 0.00000 0.01599 0.01600 2.68754 D2 -0.00442 -0.00020 0.00000 -0.00419 -0.00420 -0.00862 D3 -0.04796 0.00095 0.00000 0.03611 0.03609 -0.01186 D4 -2.72392 0.00049 0.00000 0.01593 0.01590 -2.70802 D5 -1.80128 0.00092 0.00000 0.03306 0.03309 -1.76818 D6 1.80595 0.00046 0.00000 0.01288 0.01290 1.81884 D7 -0.09154 0.00157 0.00000 -0.00706 -0.00706 -0.09860 D8 0.01375 -0.00041 0.00000 -0.01051 -0.01051 0.00324 D9 -2.95743 -0.00084 0.00000 -0.00609 -0.00609 -2.96352 D10 2.98413 -0.00021 0.00000 -0.01447 -0.01447 2.96966 D11 0.01294 -0.00064 0.00000 -0.01004 -0.01005 0.00290 D12 -2.72853 -0.00011 0.00000 0.00727 0.00725 -2.72128 D13 0.01857 -0.00094 0.00000 -0.00469 -0.00467 0.01390 D14 0.58647 -0.00037 0.00000 0.01119 0.01117 0.59764 D15 -2.94961 -0.00120 0.00000 -0.00077 -0.00075 -2.95036 D16 2.92940 0.00080 0.00000 0.01992 0.01992 2.94932 D17 -0.62846 0.00064 0.00000 0.02185 0.02185 -0.60661 D18 -0.03987 0.00042 0.00000 0.02455 0.02455 -0.01532 D19 2.68546 0.00026 0.00000 0.02649 0.02649 2.71194 D20 1.88066 0.00080 0.00000 -0.00374 -0.00372 1.87694 D21 2.29904 0.00005 0.00000 -0.00345 -0.00345 2.29559 D22 1.50445 0.00023 0.00000 -0.00414 -0.00412 1.50033 D23 -1.62934 -0.00009 0.00000 -0.01657 -0.01657 -1.64592 D24 -1.21096 -0.00083 0.00000 -0.01628 -0.01630 -1.22726 D25 -2.00555 -0.00065 0.00000 -0.01697 -0.01697 -2.02253 Item Value Threshold Converged? Maximum Force 0.004788 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.045312 0.001800 NO RMS Displacement 0.012544 0.001200 NO Predicted change in Energy=-1.153125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569649 -1.305239 1.274045 2 1 0 1.207639 -2.075526 0.815501 3 1 0 0.986776 -0.823271 2.170138 4 6 0 -0.798922 -1.330047 1.075942 5 1 0 -1.470959 -0.877815 1.819682 6 1 0 -1.250017 -2.116305 0.452301 7 6 0 0.661889 1.250060 0.385399 8 1 0 1.098079 2.070572 0.977310 9 6 0 -0.722235 1.230189 0.194206 10 1 0 -1.325265 2.037400 0.639856 11 6 0 1.447397 0.170521 0.029317 12 1 0 1.204839 -0.450669 -0.846120 13 1 0 2.497814 0.129627 0.348903 14 6 0 -1.351871 0.128341 -0.354447 15 1 0 -2.448044 0.053885 -0.331800 16 1 0 -0.864910 -0.478364 -1.133252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100289 0.000000 3 H 1.099668 1.857946 0.000000 4 C 1.383058 2.156353 2.154717 0.000000 5 H 2.155109 3.101255 2.483195 1.099679 0.000000 6 H 2.155058 2.484683 3.102602 1.100280 1.858064 7 C 2.706982 3.397404 2.754914 3.044301 3.336774 8 H 3.429780 4.150701 3.132021 3.895196 4.000317 9 C 3.043585 3.877908 3.322909 2.708901 2.765220 10 H 3.894372 4.833489 3.983809 3.436118 3.148285 11 C 2.120768 2.391713 2.404768 2.897081 3.580673 12 H 2.372521 2.324038 3.046998 2.912506 3.801164 13 H 2.575373 2.597106 2.551107 3.678002 4.350780 14 C 2.898167 3.574478 3.570485 2.116284 2.398617 15 H 3.678645 4.383459 4.339019 2.572277 2.540007 16 H 2.921773 3.262518 3.802642 2.368598 3.040834 6 7 8 9 10 6 H 0.000000 7 C 3.871986 0.000000 8 H 4.828988 1.101753 0.000000 9 C 3.397674 1.397408 2.152449 0.000000 10 H 4.158618 2.152541 2.446951 1.101744 0.000000 11 C 3.561534 1.381746 2.151955 2.420204 3.397889 12 H 3.238295 2.168851 3.113351 2.760647 3.847082 13 H 4.370484 2.151121 2.474151 3.406447 4.282544 14 C 2.387394 2.420920 3.398248 1.382581 2.152639 15 H 2.599963 3.408357 4.284365 2.153785 2.477717 16 H 2.311955 2.761315 3.847710 2.168329 3.112058 11 12 13 14 15 11 C 0.000000 12 H 1.100500 0.000000 13 H 1.098719 1.853809 0.000000 14 C 2.825766 2.667163 3.913409 0.000000 15 H 3.913882 3.723259 4.993055 1.098932 0.000000 16 H 2.668216 2.089754 3.724828 1.100799 1.852546 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 -1.451383 0.697279 -0.256717 2 1 0 -1.996996 1.256177 0.518252 3 1 0 -1.286552 1.240674 -1.198429 4 6 0 -1.457541 -0.685740 -0.248432 5 1 0 -1.308801 -1.242385 -1.185084 6 1 0 -2.001984 -1.228416 0.538779 7 6 0 1.255424 0.694868 -0.287385 8 1 0 1.842276 1.218770 -1.058741 9 6 0 1.251000 -0.702532 -0.289307 10 1 0 1.836971 -1.228175 -1.060135 11 6 0 0.389735 1.410476 0.517420 12 1 0 0.093383 1.041182 1.510848 13 1 0 0.281364 2.494596 0.375568 14 6 0 0.377931 -1.415259 0.511505 15 1 0 0.260263 -2.498409 0.368002 16 1 0 0.089084 -1.048566 1.508431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765419 3.8631135 2.4586705 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 142.2293934326 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000246 -0.000010 0.005492 Ang= -0.63 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) = 0.111665216457 A.U. after 13 cycles NFock= 12 Conv=0.44D-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 0.000146637 0.000222169 -0.000268839 2 1 -0.000155837 0.000105527 -0.000084800 3 1 -0.000036576 -0.000132524 0.000059981 4 6 -0.000102058 -0.000163026 -0.000145550 5 1 0.000064835 0.000017219 0.000047896 6 1 0.000037239 -0.000215035 0.000189975 7 6 -0.000418165 0.000268455 -0.000456626 8 1 0.000009227 0.000020054 -0.000024849 9 6 -0.000181138 -0.000204955 -0.000347419 10 1 -0.000017083 -0.000091504 0.000103868 11 6 0.000193993 -0.000262904 0.000933767 12 1 0.000082965 0.000039470 -0.000028513 13 1 0.000245559 -0.000135435 -0.000255563 14 6 0.000143095 0.000385650 0.000363944 15 1 0.000011605 0.000118295 -0.000090464 16 1 -0.000024299 0.000028544 0.000003194 ------------------------------------------------------------------- Cartesian Forces: Max 0.000933767 RMS 0.000227565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000847449 RMS 0.000241459 Search for a saddle point. Step number 34 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.39603 0.00252 0.00651 0.01161 0.01805 Eigenvalues --- 0.02120 0.02409 0.03018 0.03918 0.04565 Eigenvalues --- 0.04746 0.05751 0.06880 0.07916 0.08418 Eigenvalues --- 0.09381 0.09780 0.10649 0.11503 0.11881 Eigenvalues --- 0.12365 0.12787 0.13617 0.16347 0.24831 Eigenvalues --- 0.29329 0.30403 0.30941 0.32294 0.32908 Eigenvalues --- 0.33094 0.35005 0.35114 0.36402 0.37329 Eigenvalues --- 0.50671 0.52619 0.54734 0.65206 0.82034 Eigenvalues --- 1.04342 2.20433 Eigenvectors required to have negative eigenvalues: A17 A20 D4 A19 R4 1 0.36972 0.36416 -0.28457 0.27875 0.25927 D1 D17 R3 D19 D18 1 0.25018 0.23951 -0.23468 0.17557 -0.15783 RFO step: Lambda0=4.512188348D-08 Lambda=-6.46477845D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00399424 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00001301 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07925 -0.00019 0.00000 -0.00057 -0.00057 2.07868 R2 2.07807 0.00002 0.00000 0.00014 0.00015 2.07822 R3 2.61360 -0.00001 0.00000 0.00002 0.00002 2.61362 R4 4.86675 0.00034 0.00000 0.00415 0.00415 4.87090 R5 4.90782 -0.00014 0.00000 0.01575 0.01574 4.92356 R6 4.82089 -0.00014 0.00000 -0.00269 -0.00269 4.81820 R7 2.07809 0.00000 0.00000 -0.00007 -0.00007 2.07802 R8 2.07923 0.00003 0.00000 -0.00017 -0.00017 2.07906 R9 2.08201 0.00001 0.00000 0.00005 0.00005 2.08206 R10 2.64072 0.00006 0.00000 -0.00019 -0.00019 2.64052 R11 2.61112 0.00057 0.00000 0.00085 0.00085 2.61197 R12 2.08199 -0.00002 0.00000 0.00010 0.00010 2.08209 R13 2.61270 -0.00059 0.00000 -0.00135 -0.00135 2.61135 R14 2.07964 -0.00002 0.00000 -0.00024 -0.00024 2.07941 R15 2.07628 0.00007 0.00000 0.00089 0.00089 2.07717 R16 2.07668 -0.00002 0.00000 -0.00025 -0.00025 2.07643 R17 2.08021 -0.00003 0.00000 -0.00011 -0.00011 2.08010 A1 2.01140 0.00024 0.00000 0.00058 0.00058 2.01198 A2 2.09614 -0.00025 0.00000 -0.00269 -0.00269 2.09345 A3 2.09431 -0.00012 0.00000 0.00060 0.00060 2.09491 A4 2.34534 0.00085 0.00000 0.00090 0.00090 2.34624 A5 2.09494 -0.00008 0.00000 -0.00057 -0.00057 2.09437 A6 2.09404 -0.00009 0.00000 -0.00064 -0.00064 2.09340 A7 2.01160 0.00010 0.00000 0.00094 0.00094 2.01254 A8 2.06717 -0.00036 0.00000 -0.00019 -0.00019 2.06697 A9 2.08890 -0.00039 0.00000 -0.00017 -0.00017 2.08873 A10 2.11381 0.00077 0.00000 0.00050 0.00050 2.11430 A11 2.06733 -0.00016 0.00000 -0.00023 -0.00023 2.06709 A12 2.11379 0.00037 0.00000 0.00001 0.00001 2.11380 A13 2.08881 -0.00021 0.00000 -0.00030 -0.00030 2.08851 A14 2.11848 0.00001 0.00000 0.00274 0.00274 2.12122 A15 2.09165 -0.00009 0.00000 -0.00146 -0.00146 2.09018 A16 2.00545 -0.00003 0.00000 -0.00203 -0.00203 2.00342 A17 0.93905 0.00033 0.00000 -0.00179 -0.00179 0.93726 A18 0.73824 0.00005 0.00000 -0.00106 -0.00107 0.73717 A19 1.16900 0.00027 0.00000 -0.00401 -0.00401 1.16499 A20 1.21886 0.00018 0.00000 0.00001 0.00001 1.21887 A21 2.09449 -0.00011 0.00000 0.00014 0.00014 2.09463 A22 2.11593 0.00003 0.00000 0.00038 0.00038 2.11631 A23 2.00259 0.00002 0.00000 -0.00041 -0.00041 2.00217 D1 2.68754 -0.00014 0.00000 0.00165 0.00165 2.68919 D2 -0.00862 0.00005 0.00000 0.00210 0.00210 -0.00651 D3 -0.01186 0.00013 0.00000 0.00538 0.00538 -0.00648 D4 -2.70802 0.00032 0.00000 0.00583 0.00583 -2.70219 D5 -1.76818 -0.00003 0.00000 0.00911 0.00911 -1.75907 D6 1.81884 0.00016 0.00000 0.00956 0.00957 1.82841 D7 -0.09860 0.00024 0.00000 -0.00786 -0.00786 -0.10646 D8 0.00324 -0.00009 0.00000 -0.00465 -0.00465 -0.00141 D9 -2.96352 -0.00007 0.00000 -0.00120 -0.00120 -2.96473 D10 2.96966 -0.00002 0.00000 -0.00380 -0.00380 2.96585 D11 0.00290 -0.00001 0.00000 -0.00036 -0.00036 0.00254 D12 -2.72128 0.00014 0.00000 0.00242 0.00242 -2.71886 D13 0.01390 -0.00018 0.00000 -0.00022 -0.00022 0.01368 D14 0.59764 0.00007 0.00000 0.00156 0.00157 0.59921 D15 -2.95036 -0.00025 0.00000 -0.00107 -0.00107 -2.95144 D16 2.94932 0.00012 0.00000 0.00135 0.00135 2.95067 D17 -0.60661 -0.00003 0.00000 0.00155 0.00155 -0.60505 D18 -0.01532 0.00013 0.00000 0.00483 0.00483 -0.01049 D19 2.71194 -0.00002 0.00000 0.00503 0.00503 2.71697 D20 1.87694 0.00038 0.00000 0.00015 0.00015 1.87709 D21 2.29559 0.00029 0.00000 0.00102 0.00101 2.29661 D22 1.50033 0.00030 0.00000 0.00179 0.00180 1.50212 D23 -1.64592 0.00009 0.00000 -0.00125 -0.00125 -1.64717 D24 -1.22726 -0.00001 0.00000 -0.00038 -0.00039 -1.22765 D25 -2.02253 0.00001 0.00000 0.00039 0.00040 -2.02213 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.011301 0.001800 NO RMS Displacement 0.003994 0.001200 NO Predicted change in Energy=-3.209793D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569296 -1.305700 1.272099 2 1 0 1.202089 -2.078833 0.811863 3 1 0 0.990215 -0.826295 2.167888 4 6 0 -0.799879 -1.328445 1.077890 5 1 0 -1.468429 -0.872404 1.822389 6 1 0 -1.253624 -2.116241 0.458281 7 6 0 0.660768 1.250031 0.385781 8 1 0 1.095848 2.071005 0.977919 9 6 0 -0.723102 1.229294 0.193598 10 1 0 -1.327243 2.033915 0.642544 11 6 0 1.448122 0.171280 0.029636 12 1 0 1.210352 -0.450426 -0.846590 13 1 0 2.498849 0.133307 0.350180 14 6 0 -1.351183 0.128103 -0.356352 15 1 0 -2.447238 0.053265 -0.335766 16 1 0 -0.862982 -0.478497 -1.134378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099990 0.000000 3 H 1.099746 1.858103 0.000000 4 C 1.383066 2.154466 2.155153 0.000000 5 H 2.154736 3.099726 2.483229 1.099642 0.000000 6 H 2.154602 2.481319 3.101858 1.100191 1.858510 7 C 2.706601 3.399398 2.756007 3.043196 3.331975 8 H 3.430151 4.154517 3.133932 3.893588 3.994033 9 C 3.042968 3.877153 3.325466 2.707378 2.761451 10 H 3.891816 4.831240 3.984732 3.431196 3.139850 11 C 2.120736 2.394874 2.403531 2.898537 3.579038 12 H 2.373034 2.324273 3.045787 2.918144 3.804916 13 H 2.577567 2.605437 2.549682 3.680745 4.349500 14 C 2.897564 3.571343 3.572787 2.117195 2.400348 15 H 3.678518 4.379553 4.342579 2.573196 2.544124 16 H 2.920070 3.257828 3.802665 2.370764 3.043715 6 7 8 9 10 6 H 0.000000 7 C 3.873234 0.000000 8 H 4.829396 1.101779 0.000000 9 C 3.397663 1.397305 2.152258 0.000000 10 H 4.154897 2.152345 2.446471 1.101796 0.000000 11 C 3.565939 1.382197 2.152275 2.420845 3.398193 12 H 3.247892 2.170791 3.114410 2.764362 3.850826 13 H 4.376437 2.151019 2.473286 3.406858 4.282146 14 C 2.389607 2.420214 3.397515 1.381866 2.151857 15 H 2.600381 3.407724 4.283748 2.153118 2.476784 16 H 2.317621 2.760526 3.846916 2.167864 3.112106 11 12 13 14 15 11 C 0.000000 12 H 1.100375 0.000000 13 H 1.099190 1.852897 0.000000 14 C 2.826121 2.671422 3.914328 0.000000 15 H 3.914241 3.727280 4.994068 1.098800 0.000000 16 H 2.668022 2.093400 3.725604 1.100740 1.852139 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 -1.450329 0.699029 -0.254603 2 1 0 -1.997118 1.253553 0.522252 3 1 0 -1.287158 1.245612 -1.194850 4 6 0 -1.457997 -0.684009 -0.250359 5 1 0 -1.306977 -1.237530 -1.188453 6 1 0 -2.005907 -1.227725 0.533598 7 6 0 1.256049 0.692048 -0.288629 8 1 0 1.843746 1.213789 -1.060844 9 6 0 1.249024 -0.705239 -0.288931 10 1 0 1.830329 -1.232645 -1.062159 11 6 0 0.392566 1.411015 0.516327 12 1 0 0.095961 1.047061 1.511509 13 1 0 0.288233 2.495733 0.372383 14 6 0 0.376262 -1.415058 0.513564 15 1 0 0.257234 -2.498239 0.372451 16 1 0 0.088203 -1.046324 1.509900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3748421 3.8637784 2.4591344 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 142.2264508078 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000223 -0.000138 0.000771 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) = 0.111664054291 A.U. after 11 cycles NFock= 10 Conv=0.80D-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 0.000067554 0.000109730 -0.000073821 2 1 0.000181674 0.000098552 -0.000200930 3 1 -0.000062954 -0.000099564 -0.000036683 4 6 -0.000023456 -0.000015046 -0.000097204 5 1 -0.000024295 0.000004466 -0.000011300 6 1 -0.000062781 -0.000100624 0.000078075 7 6 0.000041591 -0.000077544 -0.000731086 8 1 0.000027633 -0.000045354 0.000005753 9 6 0.000052542 0.000206594 0.000117613 10 1 0.000007290 0.000020919 -0.000023979 11 6 0.000302292 0.000185255 0.001170257 12 1 -0.000186507 0.000107648 -0.000008083 13 1 -0.000024663 -0.000189350 -0.000221784 14 6 -0.000218527 -0.000236333 0.000059504 15 1 -0.000105272 0.000068559 -0.000048451 16 1 0.000027879 -0.000037909 0.000022120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170257 RMS 0.000228773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535894 RMS 0.000166839 Search for a saddle point. Step number 35 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.40278 -0.00076 0.00617 0.01393 0.01800 Eigenvalues --- 0.02183 0.02393 0.03046 0.03919 0.04508 Eigenvalues --- 0.04798 0.05727 0.06949 0.07954 0.08426 Eigenvalues --- 0.09496 0.09842 0.10703 0.11580 0.11923 Eigenvalues --- 0.12370 0.12826 0.13627 0.16381 0.24887 Eigenvalues --- 0.29354 0.30415 0.30942 0.32300 0.32932 Eigenvalues --- 0.33108 0.35005 0.35095 0.36392 0.37328 Eigenvalues --- 0.50859 0.52151 0.55000 0.65695 0.82050 Eigenvalues --- 1.04622 2.18124 Eigenvectors required to have negative eigenvalues: A17 A20 D4 A19 R4 1 0.36959 0.36082 -0.29769 0.28136 0.25669 D1 D17 R3 D19 D6 1 0.24450 0.23509 -0.23433 0.17770 -0.16333 RFO step: Lambda0=2.057485601D-07 Lambda=-7.57031100D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.07209384 RMS(Int)= 0.00587442 Iteration 2 RMS(Cart)= 0.00603115 RMS(Int)= 0.00075406 Iteration 3 RMS(Cart)= 0.00003358 RMS(Int)= 0.00075325 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00075325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07868 0.00008 0.00000 0.00614 0.00725 2.08593 R2 2.07822 -0.00002 0.00000 -0.00177 -0.00039 2.07783 R3 2.61362 0.00012 0.00000 0.00343 0.00343 2.61705 R4 4.87090 0.00005 0.00000 0.10631 0.10712 4.97802 R5 4.92356 -0.00021 0.00000 0.25647 0.25586 5.17942 R6 4.81820 -0.00003 0.00000 -0.07055 -0.07184 4.74636 R7 2.07802 0.00001 0.00000 0.00149 0.00149 2.07951 R8 2.07906 0.00005 0.00000 0.00262 0.00262 2.08168 R9 2.08206 -0.00002 0.00000 0.00048 0.00048 2.08254 R10 2.64052 0.00022 0.00000 -0.00236 -0.00236 2.63816 R11 2.61197 -0.00014 0.00000 -0.00852 -0.00852 2.60346 R12 2.08209 0.00000 0.00000 -0.00101 -0.00101 2.08109 R13 2.61135 0.00029 0.00000 0.02407 0.02407 2.63542 R14 2.07941 -0.00001 0.00000 -0.00147 -0.00147 2.07794 R15 2.07717 -0.00011 0.00000 -0.00065 -0.00065 2.07652 R16 2.07643 0.00010 0.00000 0.00161 0.00161 2.07804 R17 2.08010 0.00002 0.00000 0.00119 0.00119 2.08129 A1 2.01198 0.00003 0.00000 0.00025 0.00153 2.01352 A2 2.09345 0.00003 0.00000 0.00159 0.00138 2.09483 A3 2.09491 -0.00008 0.00000 0.00551 0.00393 2.09884 A4 2.34624 0.00023 0.00000 -0.01534 -0.01610 2.33014 A5 2.09437 0.00001 0.00000 -0.00081 -0.00088 2.09349 A6 2.09340 0.00002 0.00000 -0.00070 -0.00077 2.09263 A7 2.01254 -0.00005 0.00000 -0.00712 -0.00719 2.00534 A8 2.06697 -0.00024 0.00000 0.00150 0.00147 2.06844 A9 2.08873 -0.00029 0.00000 -0.00428 -0.00431 2.08442 A10 2.11430 0.00054 0.00000 0.00496 0.00493 2.11923 A11 2.06709 -0.00016 0.00000 0.00344 0.00344 2.07053 A12 2.11380 0.00035 0.00000 -0.00388 -0.00389 2.10991 A13 2.08851 -0.00018 0.00000 -0.00030 -0.00030 2.08821 A14 2.12122 -0.00040 0.00000 -0.00637 -0.00636 2.11486 A15 2.09018 0.00013 0.00000 -0.02095 -0.02095 2.06924 A16 2.00342 0.00022 0.00000 0.02945 0.02945 2.03287 A17 0.93726 -0.00011 0.00000 -0.01992 -0.01984 0.91742 A18 0.73717 0.00004 0.00000 -0.01575 -0.01743 0.71974 A19 1.16499 -0.00001 0.00000 -0.05785 -0.05776 1.10723 A20 1.21887 -0.00020 0.00000 0.00681 0.00514 1.22402 A21 2.09463 -0.00006 0.00000 -0.00521 -0.00535 2.08928 A22 2.11631 0.00002 0.00000 -0.00741 -0.00755 2.10877 A23 2.00217 0.00003 0.00000 0.00236 0.00221 2.00439 D1 2.68919 -0.00001 0.00000 0.05721 0.05727 2.74646 D2 -0.00651 0.00005 0.00000 0.08094 0.08098 0.07446 D3 -0.00648 0.00004 0.00000 0.03847 0.03904 0.03256 D4 -2.70219 0.00010 0.00000 0.06219 0.06275 -2.63944 D5 -1.75907 0.00000 0.00000 0.17470 0.17410 -1.58498 D6 1.82841 0.00006 0.00000 0.19843 0.19780 2.02621 D7 -0.10646 0.00023 0.00000 -0.16930 -0.16917 -0.27564 D8 -0.00141 0.00011 0.00000 0.02616 0.02614 0.02474 D9 -2.96473 0.00014 0.00000 0.03090 0.03089 -2.93383 D10 2.96585 0.00011 0.00000 0.03999 0.04000 3.00585 D11 0.00254 0.00013 0.00000 0.04473 0.04475 0.04728 D12 -2.71886 0.00017 0.00000 -0.02270 -0.02272 -2.74158 D13 0.01368 0.00008 0.00000 -0.01001 -0.01001 0.00367 D14 0.59921 0.00017 0.00000 -0.03728 -0.03728 0.56193 D15 -2.95144 0.00008 0.00000 -0.02459 -0.02457 -2.97601 D16 2.95067 0.00007 0.00000 0.00844 0.00841 2.95908 D17 -0.60505 0.00003 0.00000 -0.01995 -0.01992 -0.62497 D18 -0.01049 0.00009 0.00000 0.01287 0.01284 0.00235 D19 2.71697 0.00005 0.00000 -0.01551 -0.01549 2.70148 D20 1.87709 0.00039 0.00000 0.02796 0.02761 1.90470 D21 2.29661 0.00037 0.00000 0.04337 0.04138 2.33799 D22 1.50212 0.00028 0.00000 0.05685 0.05920 1.56133 D23 -1.64717 0.00017 0.00000 0.03270 0.03234 -1.61483 D24 -1.22765 0.00015 0.00000 0.04810 0.04611 -1.18155 D25 -2.02213 0.00006 0.00000 0.06159 0.06393 -1.95820 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.201975 0.001800 NO RMS Displacement 0.074582 0.001200 NO Predicted change in Energy=-1.144886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.561535 -1.351792 1.229820 2 1 0 1.132901 -2.136982 0.704982 3 1 0 1.058863 -0.914348 2.107483 4 6 0 -0.817518 -1.302830 1.112699 5 1 0 -1.416848 -0.797641 1.885052 6 1 0 -1.349346 -2.088810 0.553355 7 6 0 0.651252 1.261942 0.403257 8 1 0 1.062889 2.085000 1.009562 9 6 0 -0.725424 1.226967 0.174102 10 1 0 -1.349748 2.034986 0.586541 11 6 0 1.464664 0.206463 0.053465 12 1 0 1.237997 -0.421605 -0.820187 13 1 0 2.509243 0.212790 0.394466 14 6 0 -1.332466 0.094441 -0.367932 15 1 0 -2.429358 0.017793 -0.381437 16 1 0 -0.816775 -0.513014 -1.128246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103828 0.000000 3 H 1.099538 1.862075 0.000000 4 C 1.384883 2.160133 2.159009 0.000000 5 H 2.156481 3.112494 2.488421 1.100428 0.000000 6 H 2.156911 2.487340 3.097442 1.101577 1.856096 7 C 2.742783 3.446115 2.794060 3.039514 3.273322 8 H 3.480145 4.233533 3.193984 3.876075 3.901948 9 C 3.069333 3.879608 3.392178 2.699874 2.739426 10 H 3.941710 4.856222 4.100395 3.420691 3.116795 11 C 2.151189 2.454847 2.374844 2.933990 3.558939 12 H 2.350612 2.297761 2.974245 2.955968 3.808927 13 H 2.634255 2.740833 2.511666 3.725627 4.319376 14 C 2.869084 3.494056 3.586612 2.099953 2.424637 15 H 3.662971 4.302680 4.385350 2.564082 2.612869 16 H 2.857229 3.130372 3.761519 2.376056 3.085622 6 7 8 9 10 6 H 0.000000 7 C 3.905440 0.000000 8 H 4.842282 1.102032 0.000000 9 C 3.395216 1.396056 2.152273 0.000000 10 H 4.123930 2.152950 2.449952 1.101264 0.000000 11 C 3.665627 1.377690 2.145798 2.419188 3.398321 12 H 3.370540 2.162271 3.108329 2.749804 3.835381 13 H 4.495700 2.133759 2.444474 3.397085 4.271897 14 C 2.369734 2.427536 3.405516 1.394603 2.162645 15 H 2.545200 3.413768 4.289990 2.161971 2.484272 16 H 2.365279 2.766057 3.853964 2.175313 3.117188 11 12 13 14 15 11 C 0.000000 12 H 1.099597 0.000000 13 H 1.098848 1.869198 0.000000 14 C 2.830912 2.660474 3.918416 0.000000 15 H 3.922773 3.719552 5.002982 1.099650 0.000000 16 H 2.668155 2.079746 3.729321 1.101370 1.854698 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 -1.387323 0.853829 -0.205323 2 1 0 -1.868997 1.396936 0.626220 3 1 0 -1.179153 1.454584 -1.102397 4 6 0 -1.515613 -0.521772 -0.301065 5 1 0 -1.378642 -1.019979 -1.272647 6 1 0 -2.156042 -1.064500 0.412214 7 6 0 1.334890 0.533345 -0.303849 8 1 0 1.976777 0.963180 -1.089787 9 6 0 1.163806 -0.851688 -0.266617 10 1 0 1.694287 -1.469070 -1.008380 11 6 0 0.581869 1.371645 0.488768 12 1 0 0.235405 1.055471 1.483308 13 1 0 0.639911 2.454569 0.311642 14 6 0 0.181934 -1.430458 0.537043 15 1 0 -0.053518 -2.498813 0.425641 16 1 0 -0.067398 -1.001778 1.520447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3788980 3.8308471 2.4442823 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 142.0695705105 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998268 0.001473 0.001223 0.058806 Ang= 6.75 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) = 0.112377805079 A.U. after 13 cycles NFock= 12 Conv=0.81D-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 -0.000840964 -0.000175976 0.000682048 2 1 -0.001397440 0.002997018 0.000862629 3 1 -0.000331642 -0.000510096 0.000110037 4 6 0.002497723 -0.001109539 -0.001015869 5 1 0.000434156 0.000270341 -0.000570017 6 1 0.000474256 0.000558192 -0.000282374 7 6 -0.002266713 0.002624478 -0.000464438 8 1 -0.000350596 0.000521793 -0.000108926 9 6 -0.006717116 -0.010526902 -0.003598854 10 1 -0.000215749 -0.000551032 0.000068295 11 6 0.000953832 -0.001686235 0.000028268 12 1 0.002040672 0.000007261 -0.000651286 13 1 0.000147691 -0.003341497 -0.000825081 14 6 0.005115736 0.010932254 0.004549062 15 1 0.000789982 0.000103946 0.000309821 16 1 -0.000333827 -0.000114005 0.000906684 ------------------------------------------------------------------- Cartesian Forces: Max 0.010932254 RMS 0.002861842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013535883 RMS 0.002175167 Search for a saddle point. Step number 36 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 24 25 26 28 29 30 31 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.41437 0.00270 0.00463 0.01391 0.01774 Eigenvalues --- 0.02384 0.02760 0.03032 0.03936 0.04459 Eigenvalues --- 0.04950 0.05703 0.07179 0.08059 0.08473 Eigenvalues --- 0.09513 0.09911 0.10687 0.11644 0.11883 Eigenvalues --- 0.12374 0.12851 0.13668 0.16431 0.24835 Eigenvalues --- 0.29428 0.30422 0.30944 0.32316 0.32999 Eigenvalues --- 0.33107 0.34978 0.35028 0.36368 0.37332 Eigenvalues --- 0.50521 0.51936 0.56065 0.65759 0.82116 Eigenvalues --- 1.04537 2.12878 Eigenvectors required to have negative eigenvalues: A17 A20 D4 A19 R4 1 -0.36621 -0.35536 0.31172 -0.27584 -0.25855 D1 R3 D17 D19 D6 1 -0.23815 0.23598 -0.23376 -0.18253 0.17685 RFO step: Lambda0=9.589299472D-07 Lambda=-1.26683336D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05505069 RMS(Int)= 0.00197253 Iteration 2 RMS(Cart)= 0.00364788 RMS(Int)= 0.00038945 Iteration 3 RMS(Cart)= 0.00000765 RMS(Int)= 0.00038942 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08593 -0.00270 0.00000 -0.00823 -0.00768 2.07825 R2 2.07783 0.00003 0.00000 -0.00151 -0.00075 2.07708 R3 2.61705 -0.00324 0.00000 -0.00317 -0.00317 2.61388 R4 4.97802 -0.00232 0.00000 -0.07345 -0.07306 4.90496 R5 5.17942 -0.00055 0.00000 -0.17022 -0.17047 5.00895 R6 4.74636 0.00067 0.00000 0.05964 0.05894 4.80530 R7 2.07951 -0.00051 0.00000 -0.00152 -0.00152 2.07799 R8 2.08168 -0.00048 0.00000 -0.00229 -0.00229 2.07939 R9 2.08254 0.00020 0.00000 -0.00021 -0.00021 2.08233 R10 2.63816 0.00098 0.00000 0.00274 0.00274 2.64091 R11 2.60346 0.00506 0.00000 0.00739 0.00739 2.61084 R12 2.08109 -0.00026 0.00000 0.00110 0.00110 2.08219 R13 2.63542 -0.01354 0.00000 -0.02608 -0.02608 2.60933 R14 2.07794 0.00009 0.00000 0.00133 0.00133 2.07927 R15 2.07652 0.00061 0.00000 0.00138 0.00138 2.07790 R16 2.07804 -0.00080 0.00000 -0.00105 -0.00105 2.07699 R17 2.08129 -0.00072 0.00000 -0.00093 -0.00093 2.08036 A1 2.01352 -0.00044 0.00000 0.00044 0.00106 2.01458 A2 2.09483 -0.00017 0.00000 -0.00496 -0.00509 2.08974 A3 2.09884 0.00080 0.00000 -0.00221 -0.00301 2.09582 A4 2.33014 -0.00309 0.00000 0.01187 0.01146 2.34160 A5 2.09349 0.00002 0.00000 0.00125 0.00119 2.09468 A6 2.09263 -0.00015 0.00000 0.00070 0.00064 2.09327 A7 2.00534 0.00034 0.00000 0.00684 0.00677 2.01212 A8 2.06844 -0.00150 0.00000 -0.00356 -0.00360 2.06484 A9 2.08442 0.00002 0.00000 0.00360 0.00355 2.08797 A10 2.11923 0.00134 0.00000 -0.00239 -0.00243 2.11680 A11 2.07053 0.00021 0.00000 -0.00376 -0.00376 2.06677 A12 2.10991 0.00049 0.00000 0.00416 0.00416 2.11407 A13 2.08821 -0.00078 0.00000 -0.00039 -0.00039 2.08782 A14 2.11486 0.00066 0.00000 0.00757 0.00754 2.12240 A15 2.06924 0.00196 0.00000 0.01711 0.01710 2.08634 A16 2.03287 -0.00220 0.00000 -0.02891 -0.02891 2.00396 A17 0.91742 -0.00270 0.00000 0.01134 0.01144 0.92886 A18 0.71974 -0.00058 0.00000 0.01210 0.01125 0.73099 A19 1.10723 -0.00224 0.00000 0.03826 0.03830 1.14553 A20 1.22402 -0.00241 0.00000 -0.00567 -0.00656 1.21746 A21 2.08928 -0.00035 0.00000 0.00459 0.00451 2.09379 A22 2.10877 0.00063 0.00000 0.00746 0.00738 2.11615 A23 2.00439 0.00001 0.00000 -0.00368 -0.00377 2.00062 D1 2.74646 0.00085 0.00000 -0.04125 -0.04119 2.70527 D2 0.07446 0.00025 0.00000 -0.06422 -0.06418 0.01028 D3 0.03256 0.00045 0.00000 -0.02338 -0.02310 0.00946 D4 -2.63944 -0.00015 0.00000 -0.04635 -0.04608 -2.68552 D5 -1.58498 -0.00043 0.00000 -0.12153 -0.12185 -1.70682 D6 2.02621 -0.00103 0.00000 -0.14450 -0.14483 1.88138 D7 -0.27564 0.00204 0.00000 0.12289 0.12287 -0.15277 D8 0.02474 0.00064 0.00000 -0.02160 -0.02161 0.00312 D9 -2.93383 0.00129 0.00000 -0.02163 -0.02165 -2.95548 D10 3.00585 -0.00037 0.00000 -0.03816 -0.03814 2.96771 D11 0.04728 0.00028 0.00000 -0.03819 -0.03818 0.00911 D12 -2.74158 0.00092 0.00000 0.01997 0.01998 -2.72159 D13 0.00367 0.00163 0.00000 0.00142 0.00137 0.00504 D14 0.56193 0.00207 0.00000 0.03733 0.03738 0.59930 D15 -2.97601 0.00279 0.00000 0.01878 0.01876 -2.95725 D16 2.95908 -0.00050 0.00000 -0.00137 -0.00138 2.95770 D17 -0.62497 0.00025 0.00000 0.01943 0.01944 -0.60553 D18 0.00235 0.00005 0.00000 -0.00107 -0.00108 0.00127 D19 2.70148 0.00079 0.00000 0.01973 0.01974 2.72122 D20 1.90470 -0.00067 0.00000 -0.01724 -0.01747 1.88723 D21 2.33799 -0.00088 0.00000 -0.02674 -0.02778 2.31021 D22 1.56133 -0.00108 0.00000 -0.04196 -0.04077 1.52056 D23 -1.61483 0.00060 0.00000 -0.02731 -0.02749 -1.64232 D24 -1.18155 0.00040 0.00000 -0.03681 -0.03780 -1.21934 D25 -1.95820 0.00019 0.00000 -0.05203 -0.05079 -2.00899 Item Value Threshold Converged? Maximum Force 0.013536 0.000450 NO RMS Force 0.002175 0.000300 NO Maximum Displacement 0.150976 0.001800 NO RMS Displacement 0.054389 0.001200 NO Predicted change in Energy=-7.064413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.567590 -1.317290 1.260323 2 1 0 1.178554 -2.098413 0.784875 3 1 0 1.008790 -0.850739 2.152389 4 6 0 -0.804454 -1.317836 1.084945 5 1 0 -1.454932 -0.843373 1.833900 6 1 0 -1.280330 -2.103834 0.479508 7 6 0 0.657471 1.252642 0.388157 8 1 0 1.083038 2.075106 0.985379 9 6 0 -0.725556 1.224692 0.189454 10 1 0 -1.335592 2.026969 0.634735 11 6 0 1.454634 0.180482 0.036277 12 1 0 1.227648 -0.443324 -0.841226 13 1 0 2.505156 0.156705 0.360167 14 6 0 -1.346026 0.118580 -0.356570 15 1 0 -2.442484 0.043201 -0.346173 16 1 0 -0.851648 -0.490210 -1.129160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099763 0.000000 3 H 1.099141 1.858926 0.000000 4 C 1.383207 2.152129 2.155336 0.000000 5 H 2.155037 3.100133 2.484234 1.099624 0.000000 6 H 2.154793 2.477779 3.099815 1.100366 1.858394 7 C 2.715383 3.414452 2.767697 3.038107 3.308428 8 H 3.442330 4.179424 3.150872 3.883890 3.959646 9 C 3.046418 3.875976 3.341928 2.696772 2.741001 10 H 3.898401 4.833451 4.010063 3.416507 3.113054 11 C 2.128017 2.414535 2.395855 2.906568 3.570057 12 H 2.369811 2.320762 3.029128 2.933317 3.809538 13 H 2.595594 2.650624 2.542855 3.695009 4.342159 14 C 2.887558 3.548444 3.574858 2.105839 2.394864 15 H 3.673188 4.356340 4.353531 2.565865 2.552252 16 H 2.899642 3.220492 3.789429 2.364202 3.044405 6 7 8 9 10 6 H 0.000000 7 C 3.876771 0.000000 8 H 4.827521 1.101921 0.000000 9 C 3.386886 1.397508 2.151212 0.000000 10 H 4.134088 2.152367 2.444390 1.101847 0.000000 11 C 3.590903 1.381599 2.151391 2.422203 3.398975 12 H 3.285056 2.170895 3.114465 2.767596 3.853700 13 H 4.410690 2.148441 2.468516 3.406940 4.280726 14 C 2.375388 2.419652 3.395464 1.380800 2.150521 15 H 2.577229 3.407596 4.281469 2.151897 2.474414 16 H 2.318483 2.759932 3.846444 2.166917 3.111545 11 12 13 14 15 11 C 0.000000 12 H 1.100303 0.000000 13 H 1.099575 1.853485 0.000000 14 C 2.828755 2.678512 3.917495 0.000000 15 H 3.918245 3.735192 4.999094 1.099096 0.000000 16 H 2.669645 2.099661 3.728904 1.100877 1.851582 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 -1.429478 0.749581 -0.242859 2 1 0 -1.960192 1.301507 0.546571 3 1 0 -1.253950 1.308345 -1.172958 4 6 0 -1.474700 -0.632747 -0.262516 5 1 0 -1.326121 -1.174596 -1.207765 6 1 0 -2.048381 -1.174345 0.504535 7 6 0 1.283304 0.641098 -0.291327 8 1 0 1.890225 1.130809 -1.069825 9 6 0 1.219237 -0.754906 -0.281428 10 1 0 1.779930 -1.311009 -1.049829 11 6 0 0.451875 1.403115 0.506716 12 1 0 0.139726 1.062254 1.505237 13 1 0 0.400782 2.490755 0.353437 14 6 0 0.313987 -1.422248 0.519687 15 1 0 0.157385 -2.502282 0.389249 16 1 0 0.035243 -1.034796 1.511711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3746386 3.8688340 2.4586707 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 142.2428017252 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999203 -0.000337 -0.000739 -0.039896 Ang= -4.57 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) = 0.111714915271 A.U. after 13 cycles NFock= 12 Conv=0.33D-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 0.000070169 0.000422570 0.000049910 2 1 0.000577221 0.000492682 -0.000333508 3 1 0.000104559 -0.000065724 0.000262013 4 6 -0.000321065 -0.000076900 -0.000264652 5 1 -0.000022968 -0.000263167 0.000371217 6 1 -0.000016579 -0.000378278 0.000228723 7 6 -0.000592963 0.000188134 -0.000269064 8 1 0.000116540 0.000057997 -0.000152912 9 6 0.001179477 0.001463441 0.001097225 10 1 0.000054414 0.000163017 -0.000132269 11 6 0.000461532 -0.000169754 0.000601360 12 1 -0.000187014 0.000158065 -0.000032067 13 1 -0.000387708 -0.000826611 -0.000007728 14 6 -0.001030939 -0.001197949 -0.001244408 15 1 -0.000081467 -0.000018377 0.000064353 16 1 0.000076793 0.000050855 -0.000238191 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463441 RMS 0.000509161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002457867 RMS 0.000711852 Search for a saddle point. Step number 37 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.41728 0.00149 0.00606 0.01393 0.01849 Eigenvalues --- 0.02506 0.02828 0.03011 0.03938 0.04374 Eigenvalues --- 0.04987 0.05667 0.07202 0.08011 0.08453 Eigenvalues --- 0.09545 0.09889 0.10673 0.11682 0.11881 Eigenvalues --- 0.12349 0.12848 0.13661 0.16408 0.24755 Eigenvalues --- 0.29435 0.30434 0.30943 0.32290 0.32947 Eigenvalues --- 0.33105 0.34968 0.35024 0.36361 0.37332 Eigenvalues --- 0.50369 0.51831 0.55988 0.66441 0.81995 Eigenvalues --- 1.04619 2.11010 Eigenvectors required to have negative eigenvalues: A17 A20 D4 A19 R4 1 0.36426 0.35051 -0.31875 0.28010 0.26297 R3 D17 D1 D6 D19 1 -0.23511 0.23054 0.22988 -0.18180 0.17678 RFO step: Lambda0=6.408947977D-06 Lambda=-3.15097648D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06062161 RMS(Int)= 0.00337833 Iteration 2 RMS(Cart)= 0.00543589 RMS(Int)= 0.00052432 Iteration 3 RMS(Cart)= 0.00002018 RMS(Int)= 0.00052418 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07825 0.00014 0.00000 0.00237 0.00323 2.08149 R2 2.07708 0.00006 0.00000 0.00327 0.00429 2.08136 R3 2.61388 0.00032 0.00000 0.00018 0.00018 2.61406 R4 4.90496 0.00117 0.00000 -0.06398 -0.06349 4.84147 R5 5.00895 -0.00109 0.00000 -0.21597 -0.21640 4.79255 R6 4.80530 -0.00025 0.00000 0.06382 0.06295 4.86825 R7 2.07799 0.00015 0.00000 0.00060 0.00060 2.07858 R8 2.07939 0.00015 0.00000 -0.00004 -0.00004 2.07935 R9 2.08233 0.00001 0.00000 -0.00085 -0.00085 2.08147 R10 2.64091 -0.00014 0.00000 -0.00230 -0.00230 2.63861 R11 2.61084 0.00049 0.00000 0.00338 0.00338 2.61422 R12 2.08219 0.00004 0.00000 -0.00054 -0.00054 2.08165 R13 2.60933 0.00196 0.00000 0.01476 0.01476 2.62409 R14 2.07927 -0.00003 0.00000 0.00086 0.00086 2.08013 R15 2.07790 0.00011 0.00000 -0.00318 -0.00318 2.07472 R16 2.07699 0.00008 0.00000 -0.00142 -0.00142 2.07557 R17 2.08036 0.00017 0.00000 0.00002 0.00002 2.08037 A1 2.01458 0.00054 0.00000 -0.01000 -0.00903 2.00555 A2 2.08974 -0.00039 0.00000 0.01345 0.01310 2.10284 A3 2.09582 -0.00035 0.00000 -0.00180 -0.00262 2.09320 A4 2.34160 0.00246 0.00000 0.01327 0.01272 2.35432 A5 2.09468 -0.00016 0.00000 -0.00222 -0.00224 2.09244 A6 2.09327 -0.00013 0.00000 -0.00128 -0.00130 2.09197 A7 2.01212 0.00009 0.00000 -0.00075 -0.00077 2.01134 A8 2.06484 -0.00030 0.00000 0.00953 0.00947 2.07431 A9 2.08797 -0.00069 0.00000 0.00099 0.00091 2.08888 A10 2.11680 0.00107 0.00000 -0.00712 -0.00719 2.10961 A11 2.06677 -0.00037 0.00000 0.00114 0.00111 2.06788 A12 2.11407 0.00054 0.00000 -0.00024 -0.00027 2.11380 A13 2.08782 -0.00009 0.00000 0.00141 0.00138 2.08920 A14 2.12240 0.00009 0.00000 -0.01238 -0.01241 2.10998 A15 2.08634 -0.00076 0.00000 0.00968 0.00967 2.09600 A16 2.00396 0.00033 0.00000 0.00600 0.00600 2.00996 A17 0.92886 0.00209 0.00000 0.01165 0.01161 0.94047 A18 0.73099 0.00028 0.00000 0.01358 0.01233 0.74332 A19 1.14553 0.00170 0.00000 0.04372 0.04350 1.18903 A20 1.21746 0.00176 0.00000 -0.00945 -0.01025 1.20721 A21 2.09379 0.00002 0.00000 0.00116 0.00116 2.09495 A22 2.11615 -0.00012 0.00000 -0.00515 -0.00515 2.11099 A23 2.00062 0.00006 0.00000 0.00663 0.00662 2.00724 D1 2.70527 -0.00035 0.00000 -0.06146 -0.06144 2.64383 D2 0.01028 0.00016 0.00000 -0.05046 -0.05045 -0.04017 D3 0.00946 -0.00001 0.00000 -0.06316 -0.06289 -0.05343 D4 -2.68552 0.00050 0.00000 -0.05216 -0.05190 -2.73742 D5 -1.70682 -0.00041 0.00000 -0.16413 -0.16441 -1.87123 D6 1.88138 0.00010 0.00000 -0.15313 -0.15342 1.72796 D7 -0.15277 -0.00006 0.00000 0.13251 0.13238 -0.02039 D8 0.00312 -0.00037 0.00000 -0.02955 -0.02958 -0.02646 D9 -2.95548 -0.00088 0.00000 -0.04415 -0.04417 -2.99966 D10 2.96771 0.00008 0.00000 -0.00750 -0.00748 2.96024 D11 0.00911 -0.00043 0.00000 -0.02210 -0.02207 -0.01296 D12 -2.72159 0.00001 0.00000 0.01649 0.01650 -2.70509 D13 0.00504 -0.00084 0.00000 0.02725 0.02719 0.03223 D14 0.59930 -0.00049 0.00000 -0.00668 -0.00662 0.59268 D15 -2.95725 -0.00134 0.00000 0.00407 0.00406 -2.95319 D16 2.95770 0.00020 0.00000 -0.00960 -0.00960 2.94810 D17 -0.60553 0.00008 0.00000 -0.00071 -0.00071 -0.60624 D18 0.00127 -0.00029 0.00000 -0.02433 -0.02433 -0.02307 D19 2.72122 -0.00040 0.00000 -0.01545 -0.01545 2.70578 D20 1.88723 0.00061 0.00000 -0.01509 -0.01512 1.87211 D21 2.31021 0.00045 0.00000 -0.02498 -0.02661 2.28360 D22 1.52056 0.00074 0.00000 -0.03942 -0.03784 1.48271 D23 -1.64232 -0.00022 0.00000 -0.00936 -0.00934 -1.65165 D24 -1.21934 -0.00038 0.00000 -0.01925 -0.02082 -1.24017 D25 -2.00899 -0.00009 0.00000 -0.03369 -0.03205 -2.04105 Item Value Threshold Converged? Maximum Force 0.002458 0.000450 NO RMS Force 0.000712 0.000300 NO Maximum Displacement 0.198674 0.001800 NO RMS Displacement 0.061150 0.001200 NO Predicted change in Energy=-1.779268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.566159 -1.287243 1.291418 2 1 0 1.241373 -2.041187 0.856791 3 1 0 0.950695 -0.784867 2.193002 4 6 0 -0.797134 -1.353294 1.066482 5 1 0 -1.496085 -0.948506 1.813128 6 1 0 -1.207876 -2.141865 0.418247 7 6 0 0.669898 1.248502 0.383116 8 1 0 1.126971 2.074973 0.949917 9 6 0 -0.714718 1.239810 0.203119 10 1 0 -1.308528 2.049021 0.656999 11 6 0 1.439289 0.156411 0.023769 12 1 0 1.170499 -0.462770 -0.845731 13 1 0 2.492485 0.100727 0.328803 14 6 0 -1.358863 0.143469 -0.354869 15 1 0 -2.454618 0.074998 -0.323371 16 1 0 -0.877688 -0.454818 -1.143837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101475 0.000000 3 H 1.101410 1.856959 0.000000 4 C 1.383303 2.161638 2.155704 0.000000 5 H 2.154014 3.098744 2.481494 1.099939 0.000000 6 H 2.154067 2.490237 3.106546 1.100347 1.858188 7 C 2.695511 3.372389 2.736626 3.064068 3.400480 8 H 3.425731 4.118802 3.123302 3.933036 4.094751 9 C 3.034969 3.875373 3.291284 2.734296 2.826906 10 H 3.879124 4.824077 3.936282 3.464815 3.218227 11 C 2.110315 2.358503 2.414601 2.892758 3.610966 12 H 2.369048 2.322715 3.063651 2.884644 3.796860 13 H 2.561996 2.536109 2.576166 3.671504 4.383242 14 C 2.909107 3.605838 3.561953 2.139176 2.431348 15 H 3.686236 4.419431 4.320608 2.592096 2.555578 16 H 2.950947 3.318056 3.819215 2.387312 3.061011 6 7 8 9 10 6 H 0.000000 7 C 3.875804 0.000000 8 H 4.849320 1.101469 0.000000 9 C 3.424210 1.396293 2.155695 0.000000 10 H 4.198888 2.151746 2.453188 1.101563 0.000000 11 C 3.527772 1.383385 2.153177 2.417780 3.396094 12 H 3.173904 2.165437 3.109081 2.748254 3.835735 13 H 4.327805 2.154568 2.479528 3.405797 4.283838 14 C 2.417283 2.425198 3.407718 1.388610 2.158133 15 H 2.649311 3.411573 4.295223 2.158988 2.484233 16 H 2.322770 2.761866 3.847376 2.170855 3.114136 11 12 13 14 15 11 C 0.000000 12 H 1.100756 0.000000 13 H 1.097893 1.855992 0.000000 14 C 2.823683 2.646911 3.911792 0.000000 15 H 3.910198 3.701827 4.989972 1.098344 0.000000 16 H 2.665574 2.069782 3.719592 1.100885 1.854880 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 -1.441515 0.696107 -0.274283 2 1 0 -1.977595 1.293241 0.480234 3 1 0 -1.262582 1.210613 -1.231555 4 6 0 -1.476127 -0.686036 -0.229466 5 1 0 -1.375187 -1.267229 -1.157847 6 1 0 -2.011158 -1.194497 0.586605 7 6 0 1.253970 0.703998 -0.283171 8 1 0 1.854004 1.247329 -1.030155 9 6 0 1.257181 -0.692154 -0.302674 10 1 0 1.841569 -1.205262 -1.082837 11 6 0 0.377941 1.400530 0.529954 12 1 0 0.082511 1.003592 1.513226 13 1 0 0.259731 2.485409 0.409814 14 6 0 0.393842 -1.422977 0.502794 15 1 0 0.279295 -2.504126 0.346730 16 1 0 0.117655 -1.065882 1.506861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761616 3.8399248 2.4529421 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 142.1187615249 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999778 -0.003061 -0.001265 -0.020792 Ang= -2.41 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) = 0.111958520297 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 0.001220564 -0.000308387 0.000242290 2 1 -0.001187758 -0.000270671 0.000242567 3 1 -0.000591171 -0.000540763 -0.000712230 4 6 0.000808752 0.000400853 -0.000687372 5 1 0.000023128 0.001262507 -0.001494933 6 1 -0.000116819 0.000614936 -0.000094326 7 6 0.000954706 -0.000210417 -0.001937098 8 1 -0.000468338 -0.000352070 0.000799371 9 6 -0.004393179 -0.005611694 -0.003053883 10 1 -0.000180100 -0.000323023 0.000008649 11 6 -0.001289326 0.000855182 0.001281640 12 1 0.000776457 -0.000257252 -0.000115466 13 1 0.000660610 0.000239007 -0.000369662 14 6 0.003990142 0.004722946 0.004982138 15 1 0.000214536 0.000050749 0.000063137 16 1 -0.000422202 -0.000271904 0.000845179 ------------------------------------------------------------------- Cartesian Forces: Max 0.005611694 RMS 0.001739340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009308446 RMS 0.002762555 Search for a saddle point. Step number 38 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 26 27 28 29 31 32 33 34 35 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.42234 0.00374 0.00510 0.01240 0.01867 Eigenvalues --- 0.02447 0.02796 0.03085 0.03908 0.04277 Eigenvalues --- 0.05086 0.05559 0.07393 0.07881 0.08345 Eigenvalues --- 0.09464 0.09884 0.10648 0.11748 0.11934 Eigenvalues --- 0.12315 0.12875 0.13663 0.16445 0.24259 Eigenvalues --- 0.29423 0.30476 0.30944 0.32377 0.32863 Eigenvalues --- 0.33112 0.34927 0.35020 0.36344 0.37332 Eigenvalues --- 0.50313 0.51699 0.56506 0.66615 0.81828 Eigenvalues --- 1.04278 2.11586 Eigenvectors required to have negative eigenvalues: A17 A20 D4 A19 R4 1 -0.36584 -0.35237 0.30740 -0.28135 -0.26317 D17 D1 R3 D19 D6 1 -0.23980 -0.23677 0.23549 -0.18560 0.15714 RFO step: Lambda0=1.469376492D-04 Lambda=-7.77452570D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03758857 RMS(Int)= 0.00081950 Iteration 2 RMS(Cart)= 0.00144323 RMS(Int)= 0.00019363 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00019363 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08149 -0.00028 0.00000 -0.00251 -0.00216 2.07932 R2 2.08136 -0.00036 0.00000 -0.00401 -0.00367 2.07769 R3 2.61406 -0.00044 0.00000 -0.00104 -0.00104 2.61303 R4 4.84147 -0.00560 0.00000 0.01833 0.01851 4.85998 R5 4.79255 0.00231 0.00000 0.11014 0.10998 4.90253 R6 4.86825 0.00117 0.00000 -0.05453 -0.05484 4.81341 R7 2.07858 -0.00056 0.00000 -0.00079 -0.00079 2.07779 R8 2.07935 -0.00034 0.00000 -0.00017 -0.00017 2.07919 R9 2.08147 -0.00005 0.00000 0.00066 0.00066 2.08213 R10 2.63861 0.00043 0.00000 0.00266 0.00266 2.64127 R11 2.61422 -0.00096 0.00000 -0.00432 -0.00432 2.60990 R12 2.08165 -0.00014 0.00000 0.00055 0.00055 2.08220 R13 2.62409 -0.00768 0.00000 -0.01369 -0.01369 2.61041 R14 2.08013 0.00005 0.00000 -0.00028 -0.00028 2.07984 R15 2.07472 -0.00009 0.00000 0.00202 0.00202 2.07673 R16 2.07557 -0.00022 0.00000 0.00118 0.00118 2.07675 R17 2.08037 -0.00064 0.00000 -0.00033 -0.00033 2.08004 A1 2.00555 -0.00209 0.00000 0.00591 0.00626 2.01181 A2 2.10284 0.00129 0.00000 -0.00731 -0.00738 2.09546 A3 2.09320 0.00144 0.00000 0.00153 0.00119 2.09439 A4 2.35432 -0.00931 0.00000 -0.00791 -0.00810 2.34622 A5 2.09244 0.00071 0.00000 0.00308 0.00304 2.09548 A6 2.09197 0.00030 0.00000 0.00176 0.00172 2.09370 A7 2.01134 -0.00039 0.00000 0.00081 0.00078 2.01212 A8 2.07431 -0.00002 0.00000 -0.00823 -0.00830 2.06601 A9 2.08888 0.00157 0.00000 0.00006 -0.00002 2.08887 A10 2.10961 -0.00186 0.00000 0.00516 0.00509 2.11470 A11 2.06788 0.00091 0.00000 -0.00154 -0.00156 2.06632 A12 2.11380 -0.00108 0.00000 0.00082 0.00080 2.11461 A13 2.08920 -0.00013 0.00000 -0.00097 -0.00099 2.08821 A14 2.10998 -0.00115 0.00000 0.00889 0.00889 2.11887 A15 2.09600 0.00334 0.00000 -0.00185 -0.00185 2.09415 A16 2.00996 -0.00111 0.00000 -0.00742 -0.00742 2.00254 A17 0.94047 -0.00854 0.00000 0.00066 0.00065 0.94112 A18 0.74332 -0.00092 0.00000 -0.00355 -0.00403 0.73929 A19 1.18903 -0.00648 0.00000 -0.01799 -0.01819 1.17084 A20 1.20721 -0.00752 0.00000 0.01435 0.01418 1.22138 A21 2.09495 -0.00033 0.00000 -0.00079 -0.00079 2.09416 A22 2.11099 0.00078 0.00000 0.00634 0.00634 2.11733 A23 2.00724 -0.00021 0.00000 -0.00575 -0.00575 2.00149 D1 2.64383 0.00152 0.00000 0.04560 0.04561 2.68944 D2 -0.04017 0.00009 0.00000 0.03148 0.03148 -0.00869 D3 -0.05343 0.00042 0.00000 0.04377 0.04388 -0.00955 D4 -2.73742 -0.00102 0.00000 0.02965 0.02974 -2.70768 D5 -1.87123 0.00145 0.00000 0.10568 0.10558 -1.76565 D6 1.72796 0.00002 0.00000 0.09156 0.09145 1.81941 D7 -0.02039 0.00102 0.00000 -0.07917 -0.07914 -0.09953 D8 -0.02646 0.00210 0.00000 0.02601 0.02599 -0.00047 D9 -2.99966 0.00412 0.00000 0.03760 0.03757 -2.96208 D10 2.96024 -0.00004 0.00000 0.00371 0.00374 2.96398 D11 -0.01296 0.00198 0.00000 0.01530 0.01533 0.00237 D12 -2.70509 0.00076 0.00000 -0.01494 -0.01495 -2.72004 D13 0.03223 0.00361 0.00000 -0.01773 -0.01775 0.01447 D14 0.59268 0.00306 0.00000 0.00827 0.00830 0.60098 D15 -2.95319 0.00591 0.00000 0.00548 0.00550 -2.94769 D16 2.94810 -0.00104 0.00000 0.00012 0.00012 2.94822 D17 -0.60624 -0.00042 0.00000 -0.00178 -0.00178 -0.60802 D18 -0.02307 0.00090 0.00000 0.01190 0.01190 -0.01117 D19 2.70578 0.00152 0.00000 0.01001 0.01000 2.71578 D20 1.87211 -0.00104 0.00000 0.00732 0.00737 1.87947 D21 2.28360 -0.00071 0.00000 0.01559 0.01497 2.29857 D22 1.48271 -0.00205 0.00000 0.01965 0.02021 1.50292 D23 -1.65165 0.00157 0.00000 0.00824 0.00829 -1.64336 D24 -1.24017 0.00191 0.00000 0.01651 0.01589 -1.22427 D25 -2.04105 0.00056 0.00000 0.02057 0.02113 -2.01991 Item Value Threshold Converged? Maximum Force 0.009308 0.000450 NO RMS Force 0.002763 0.000300 NO Maximum Displacement 0.132914 0.001800 NO RMS Displacement 0.037546 0.001200 NO Predicted change in Energy=-3.360060D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.570717 -1.306188 1.273583 2 1 0 1.207860 -2.076118 0.813165 3 1 0 0.988271 -0.826149 2.170263 4 6 0 -0.797648 -1.330591 1.076124 5 1 0 -1.469586 -0.878171 1.819600 6 1 0 -1.248721 -2.115904 0.451317 7 6 0 0.661419 1.250737 0.383866 8 1 0 1.096259 2.072001 0.975846 9 6 0 -0.722871 1.231082 0.191702 10 1 0 -1.325542 2.037257 0.639975 11 6 0 1.447265 0.171031 0.031566 12 1 0 1.207899 -0.450938 -0.844329 13 1 0 2.497183 0.127651 0.353287 14 6 0 -1.353036 0.129927 -0.354673 15 1 0 -2.449308 0.056625 -0.331221 16 1 0 -0.868302 -0.478889 -1.133091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100331 0.000000 3 H 1.099465 1.858052 0.000000 4 C 1.382754 2.155695 2.154323 0.000000 5 H 2.155034 3.101082 2.483291 1.099519 0.000000 6 H 2.154557 2.483407 3.101995 1.100257 1.858214 7 C 2.708817 3.398655 2.758895 3.044889 3.336879 8 H 3.431764 4.152808 3.136490 3.895456 3.999875 9 C 3.046568 3.879627 3.327899 2.711082 2.767053 10 H 3.895624 4.834043 3.986804 3.436757 3.148330 11 C 2.119697 2.391211 2.403969 2.895791 3.578535 12 H 2.371288 2.321314 3.045782 2.912757 3.801049 13 H 2.571790 2.594308 2.547146 3.674897 4.347069 14 C 2.900771 3.576125 3.573668 2.118667 2.399439 15 H 3.681468 4.385555 4.342081 2.575456 2.541600 16 H 2.923573 3.263357 3.805207 2.368759 3.039630 6 7 8 9 10 6 H 0.000000 7 C 3.871363 0.000000 8 H 4.828313 1.101818 0.000000 9 C 3.397974 1.397702 2.152037 0.000000 10 H 4.158153 2.152259 2.445228 1.101853 0.000000 11 C 3.560141 1.381099 2.151409 2.420504 3.397267 12 H 3.238177 2.168594 3.112993 2.762322 3.848714 13 H 4.367487 2.152275 2.476018 3.407699 4.282757 14 C 2.388358 2.420678 3.397202 1.381368 2.151276 15 H 2.602625 3.407913 4.282665 2.152530 2.475677 16 H 2.309737 2.762754 3.848917 2.168000 3.111884 11 12 13 14 15 11 C 0.000000 12 H 1.100606 0.000000 13 H 1.098960 1.852377 0.000000 14 C 2.827112 2.671246 3.914767 0.000000 15 H 3.915097 3.727742 4.994133 1.098970 0.000000 16 H 2.672204 2.096372 3.728766 1.100708 1.851850 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 -1.463208 0.675449 -0.255661 2 1 0 -2.016620 1.224210 0.521078 3 1 0 -1.308947 1.222296 -1.196930 4 6 0 -1.447400 -0.707198 -0.248777 5 1 0 -1.289618 -1.260894 -1.185508 6 1 0 -1.981951 -1.258891 0.538914 7 6 0 1.245163 0.714092 -0.286022 8 1 0 1.824355 1.246258 -1.057604 9 6 0 1.263296 -0.683490 -0.287834 10 1 0 1.855634 -1.198767 -1.060949 11 6 0 0.366848 1.416404 0.515700 12 1 0 0.075825 1.045068 1.510059 13 1 0 0.238331 2.498477 0.373179 14 6 0 0.401417 -1.410491 0.510171 15 1 0 0.301647 -2.495248 0.364968 16 1 0 0.104644 -1.051104 1.507329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3770923 3.8609013 2.4562282 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 142.2192064891 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.001516 0.000946 -0.006749 Ang= 0.80 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) = 0.111662263755 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 -0.000265437 -0.000069957 -0.000130386 2 1 -0.000096778 0.000136271 -0.000072382 3 1 0.000052339 -0.000030918 0.000137750 4 6 0.000063755 -0.000453607 0.000069837 5 1 0.000009220 0.000075222 0.000060027 6 1 -0.000025592 -0.000159138 0.000158706 7 6 -0.000365882 0.000554363 -0.000128471 8 1 0.000040960 0.000020573 -0.000020384 9 6 0.000137818 0.000200873 0.000318639 10 1 0.000019066 0.000035139 -0.000025439 11 6 0.000761672 -0.000507916 0.000323842 12 1 -0.000121442 0.000046417 -0.000018874 13 1 0.000117718 0.000145524 -0.000215645 14 6 -0.000438983 -0.000014555 -0.000461500 15 1 -0.000022381 0.000030223 -0.000020219 16 1 0.000133948 -0.000008515 0.000024500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761672 RMS 0.000228896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001467539 RMS 0.000391582 Search for a saddle point. Step number 39 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.42516 0.00256 0.00740 0.01289 0.01916 Eigenvalues --- 0.02349 0.02971 0.03111 0.04022 0.04107 Eigenvalues --- 0.05086 0.05575 0.07363 0.08024 0.08430 Eigenvalues --- 0.09541 0.09805 0.10674 0.11740 0.12042 Eigenvalues --- 0.12301 0.12985 0.13670 0.16456 0.24091 Eigenvalues --- 0.29514 0.30491 0.30946 0.32371 0.32937 Eigenvalues --- 0.33119 0.34849 0.35014 0.36305 0.37333 Eigenvalues --- 0.49488 0.51632 0.57107 0.67248 0.81858 Eigenvalues --- 1.04400 2.08768 Eigenvectors required to have negative eigenvalues: A17 A20 D4 A19 D1 1 0.37197 0.35885 -0.31024 0.28739 0.24568 R4 R3 D17 D19 D6 1 0.23959 -0.23683 0.22046 0.18636 -0.15194 RFO step: Lambda0=3.039347454D-06 Lambda=-1.38785097D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00732766 RMS(Int)= 0.00003235 Iteration 2 RMS(Cart)= 0.00005163 RMS(Int)= 0.00000776 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07932 -0.00019 0.00000 -0.00048 -0.00046 2.07886 R2 2.07769 0.00007 0.00000 0.00047 0.00048 2.07817 R3 2.61303 -0.00008 0.00000 0.00041 0.00041 2.61344 R4 4.85998 0.00098 0.00000 -0.00120 -0.00120 4.85878 R5 4.90253 -0.00019 0.00000 0.01122 0.01120 4.91373 R6 4.81341 -0.00018 0.00000 -0.02018 -0.02018 4.79323 R7 2.07779 0.00007 0.00000 0.00029 0.00029 2.07808 R8 2.07919 0.00003 0.00000 -0.00013 -0.00013 2.07906 R9 2.08213 0.00002 0.00000 -0.00019 -0.00019 2.08194 R10 2.64127 0.00019 0.00000 -0.00050 -0.00050 2.64077 R11 2.60990 0.00084 0.00000 0.00313 0.00313 2.61303 R12 2.08220 0.00000 0.00000 -0.00004 -0.00004 2.08216 R13 2.61041 0.00032 0.00000 0.00233 0.00233 2.61274 R14 2.07984 0.00002 0.00000 0.00026 0.00026 2.08011 R15 2.07673 -0.00012 0.00000 -0.00086 -0.00086 2.07587 R16 2.07675 0.00002 0.00000 -0.00036 -0.00036 2.07639 R17 2.08004 0.00005 0.00000 0.00015 0.00015 2.08018 A1 2.01181 0.00036 0.00000 -0.00091 -0.00090 2.01091 A2 2.09546 -0.00029 0.00000 -0.00091 -0.00093 2.09453 A3 2.09439 -0.00017 0.00000 0.00111 0.00111 2.09550 A4 2.34622 0.00147 0.00000 0.00421 0.00420 2.35042 A5 2.09548 -0.00009 0.00000 -0.00093 -0.00093 2.09455 A6 2.09370 0.00001 0.00000 0.00061 0.00061 2.09430 A7 2.01212 0.00004 0.00000 0.00040 0.00040 2.01251 A8 2.06601 -0.00024 0.00000 0.00172 0.00171 2.06772 A9 2.08887 -0.00041 0.00000 -0.00011 -0.00011 2.08875 A10 2.11470 0.00070 0.00000 -0.00089 -0.00089 2.11380 A11 2.06632 -0.00019 0.00000 -0.00026 -0.00026 2.06606 A12 2.11461 0.00036 0.00000 0.00006 0.00005 2.11466 A13 2.08821 -0.00012 0.00000 0.00004 0.00004 2.08825 A14 2.11887 0.00008 0.00000 -0.00177 -0.00177 2.11711 A15 2.09415 -0.00048 0.00000 -0.00040 -0.00040 2.09375 A16 2.00254 0.00022 0.00000 0.00135 0.00135 2.00388 A17 0.94112 0.00110 0.00000 -0.00150 -0.00150 0.93962 A18 0.73929 0.00009 0.00000 0.00034 0.00032 0.73961 A19 1.17084 0.00087 0.00000 -0.00412 -0.00411 1.16673 A20 1.22138 0.00086 0.00000 0.00144 0.00142 1.22280 A21 2.09416 0.00004 0.00000 0.00023 0.00023 2.09439 A22 2.11733 -0.00013 0.00000 -0.00247 -0.00247 2.11487 A23 2.00149 0.00009 0.00000 0.00126 0.00126 2.00275 D1 2.68944 -0.00006 0.00000 0.00587 0.00586 2.69530 D2 -0.00869 0.00006 0.00000 0.00557 0.00556 -0.00312 D3 -0.00955 0.00011 0.00000 0.00792 0.00792 -0.00163 D4 -2.70768 0.00023 0.00000 0.00762 0.00762 -2.70005 D5 -1.76565 0.00001 0.00000 0.01850 0.01851 -1.74714 D6 1.81941 0.00013 0.00000 0.01820 0.01821 1.83762 D7 -0.09953 0.00013 0.00000 -0.01379 -0.01379 -0.11332 D8 -0.00047 -0.00016 0.00000 -0.00612 -0.00612 -0.00660 D9 -2.96208 -0.00044 0.00000 -0.00504 -0.00504 -2.96712 D10 2.96398 0.00007 0.00000 -0.00149 -0.00149 2.96248 D11 0.00237 -0.00021 0.00000 -0.00041 -0.00041 0.00196 D12 -2.72004 -0.00001 0.00000 0.00818 0.00818 -2.71187 D13 0.01447 -0.00047 0.00000 0.00613 0.00613 0.02061 D14 0.60098 -0.00027 0.00000 0.00331 0.00331 0.60429 D15 -2.94769 -0.00072 0.00000 0.00127 0.00127 -2.94642 D16 2.94822 0.00018 0.00000 0.00484 0.00484 2.95306 D17 -0.60802 0.00019 0.00000 0.00238 0.00238 -0.60563 D18 -0.01117 -0.00010 0.00000 0.00596 0.00596 -0.00521 D19 2.71578 -0.00009 0.00000 0.00351 0.00351 2.71929 D20 1.87947 0.00038 0.00000 0.00274 0.00274 1.88222 D21 2.29857 0.00021 0.00000 0.00449 0.00447 2.30304 D22 1.50292 0.00039 0.00000 0.00407 0.00408 1.50701 D23 -1.64336 -0.00006 0.00000 0.00016 0.00016 -1.64320 D24 -1.22427 -0.00023 0.00000 0.00191 0.00189 -1.22238 D25 -2.01991 -0.00005 0.00000 0.00148 0.00150 -2.01841 Item Value Threshold Converged? Maximum Force 0.001468 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.020145 0.001800 NO RMS Displacement 0.007317 0.001200 NO Predicted change in Energy=-5.439950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569521 -1.308071 1.267764 2 1 0 1.200723 -2.079632 0.802505 3 1 0 0.995277 -0.831387 2.162686 4 6 0 -0.800387 -1.328962 1.079262 5 1 0 -1.465275 -0.870023 1.825305 6 1 0 -1.258642 -2.115603 0.461510 7 6 0 0.660112 1.252520 0.386324 8 1 0 1.094488 2.076568 0.974576 9 6 0 -0.723555 1.229967 0.191950 10 1 0 -1.328497 2.034444 0.640159 11 6 0 1.448665 0.172346 0.035011 12 1 0 1.211341 -0.447344 -0.843226 13 1 0 2.497402 0.130189 0.359176 14 6 0 -1.351159 0.126514 -0.355852 15 1 0 -2.447329 0.052913 -0.338342 16 1 0 -0.860826 -0.481080 -1.131825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100086 0.000000 3 H 1.099719 1.857530 0.000000 4 C 1.382974 2.155119 2.155412 0.000000 5 H 2.154793 3.101099 2.483876 1.099674 0.000000 6 H 2.155071 2.483152 3.102155 1.100191 1.858522 7 C 2.709570 3.401279 2.758707 3.045861 3.330634 8 H 3.437634 4.161116 3.142872 3.898608 3.994812 9 C 3.044841 3.876734 3.329769 2.709491 2.761875 10 H 3.894710 4.832073 3.991366 3.432814 3.139937 11 C 2.117595 2.392054 2.395838 2.898727 3.575295 12 H 2.368347 2.317954 3.038040 2.918949 3.803156 13 H 2.571158 2.600236 2.536466 3.677371 4.341978 14 C 2.895371 3.566647 3.573006 2.116911 2.400740 15 H 3.678755 4.376935 4.346110 2.575189 2.549041 16 H 2.913389 3.247612 3.797583 2.368852 3.043230 6 7 8 9 10 6 H 0.000000 7 C 3.877051 0.000000 8 H 4.834744 1.101716 0.000000 9 C 3.398796 1.397435 2.152793 0.000000 10 H 4.154478 2.151837 2.446316 1.101830 0.000000 11 C 3.570171 1.382755 2.152739 2.421101 3.397976 12 H 3.253650 2.169143 3.112585 2.762025 3.848439 13 H 4.377433 2.153137 2.476949 3.407645 4.282831 14 C 2.388248 2.421555 3.399109 1.382600 2.152383 15 H 2.599078 3.408869 4.285253 2.153615 2.477037 16 H 2.317032 2.761050 3.847303 2.167695 3.112315 11 12 13 14 15 11 C 0.000000 12 H 1.100744 0.000000 13 H 1.098504 1.852908 0.000000 14 C 2.827346 2.670815 3.914423 0.000000 15 H 3.915664 3.727067 4.994284 1.098777 0.000000 16 H 2.668748 2.092440 3.724840 1.100786 1.852499 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 -1.449978 0.700108 -0.251407 2 1 0 -1.994409 1.252345 0.528861 3 1 0 -1.286914 1.251791 -1.188657 4 6 0 -1.459064 -0.682833 -0.254103 5 1 0 -1.304685 -1.232014 -1.194235 6 1 0 -2.008408 -1.230766 0.525904 7 6 0 1.259336 0.690651 -0.287438 8 1 0 1.852890 1.211161 -1.055904 9 6 0 1.250134 -0.706754 -0.285965 10 1 0 1.832293 -1.235068 -1.057978 11 6 0 0.392277 1.411705 0.512750 12 1 0 0.096363 1.047552 1.508474 13 1 0 0.283883 2.495104 0.367115 14 6 0 0.372646 -1.415573 0.513518 15 1 0 0.255098 -2.499092 0.373948 16 1 0 0.081778 -1.044837 1.508344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3771837 3.8625054 2.4567537 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 142.2224359538 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000298 0.000429 0.009073 Ang= 1.04 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) = 0.111659825107 A.U. after 12 cycles NFock= 11 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 0.000747745 0.000422923 -0.000023370 2 1 -0.000003620 -0.000093008 -0.000095604 3 1 -0.000196219 -0.000236875 0.000246515 4 6 -0.000542079 0.000505815 -0.000545184 5 1 0.000007461 -0.000115430 0.000067633 6 1 -0.000006564 -0.000175941 0.000146377 7 6 -0.000217278 -0.000317842 -0.000773187 8 1 -0.000039391 -0.000099799 0.000124053 9 6 0.000329605 -0.000210569 0.000303655 10 1 -0.000025636 0.000064053 -0.000187196 11 6 -0.000691003 -0.000107205 0.000676895 12 1 0.000039399 0.000156557 -0.000044553 13 1 0.000341815 0.000131928 -0.000185030 14 6 0.000370450 0.000067243 0.000314094 15 1 -0.000049102 -0.000006260 0.000057509 16 1 -0.000065581 0.000014408 -0.000082608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773187 RMS 0.000298892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000877337 RMS 0.000277865 Search for a saddle point. Step number 40 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.43240 0.00264 0.00638 0.01344 0.01991 Eigenvalues --- 0.02328 0.02925 0.03157 0.04013 0.04093 Eigenvalues --- 0.05197 0.05478 0.07424 0.08131 0.08562 Eigenvalues --- 0.09626 0.09807 0.10705 0.11755 0.12050 Eigenvalues --- 0.12309 0.12935 0.13679 0.16440 0.24203 Eigenvalues --- 0.29554 0.30493 0.30946 0.32374 0.32947 Eigenvalues --- 0.33136 0.34859 0.35016 0.36302 0.37333 Eigenvalues --- 0.49525 0.51639 0.57285 0.67891 0.81895 Eigenvalues --- 1.04738 2.06464 Eigenvectors required to have negative eigenvalues: A17 A20 D4 A19 R4 1 -0.36862 -0.35147 0.31345 -0.28619 -0.25962 R3 D1 D17 D19 D6 1 0.23680 -0.23336 -0.21829 -0.17777 0.17107 RFO step: Lambda0=4.175642614D-06 Lambda=-8.07962194D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00271261 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000874 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07886 0.00013 0.00000 0.00028 0.00028 2.07914 R2 2.07817 0.00006 0.00000 -0.00012 -0.00012 2.07805 R3 2.61344 0.00058 0.00000 0.00000 0.00000 2.61344 R4 4.85878 -0.00062 0.00000 0.00543 0.00543 4.86421 R5 4.91373 0.00006 0.00000 0.00304 0.00304 4.91677 R6 4.79323 0.00029 0.00000 0.01300 0.01300 4.80623 R7 2.07808 -0.00001 0.00000 -0.00011 -0.00011 2.07798 R8 2.07906 0.00005 0.00000 0.00008 0.00008 2.07914 R9 2.08194 -0.00002 0.00000 0.00015 0.00015 2.08209 R10 2.64077 -0.00061 0.00000 -0.00004 -0.00004 2.64073 R11 2.61303 -0.00062 0.00000 -0.00160 -0.00160 2.61143 R12 2.08216 -0.00002 0.00000 0.00000 0.00000 2.08216 R13 2.61274 -0.00029 0.00000 -0.00089 -0.00089 2.61184 R14 2.08011 -0.00006 0.00000 -0.00022 -0.00022 2.07989 R15 2.07587 0.00020 0.00000 0.00065 0.00065 2.07652 R16 2.07639 0.00005 0.00000 0.00020 0.00020 2.07659 R17 2.08018 0.00002 0.00000 0.00001 0.00001 2.08019 A1 2.01091 -0.00014 0.00000 0.00071 0.00071 2.01163 A2 2.09453 0.00003 0.00000 -0.00036 -0.00036 2.09417 A3 2.09550 0.00006 0.00000 -0.00028 -0.00028 2.09523 A4 2.35042 -0.00066 0.00000 -0.00268 -0.00268 2.34773 A5 2.09455 -0.00002 0.00000 0.00033 0.00033 2.09489 A6 2.09430 -0.00007 0.00000 -0.00044 -0.00044 2.09387 A7 2.01251 0.00001 0.00000 -0.00011 -0.00011 2.01241 A8 2.06772 0.00002 0.00000 -0.00079 -0.00079 2.06694 A9 2.08875 0.00010 0.00000 -0.00016 -0.00016 2.08859 A10 2.11380 -0.00016 0.00000 0.00062 0.00062 2.11442 A11 2.06606 0.00017 0.00000 0.00031 0.00031 2.06637 A12 2.11466 -0.00023 0.00000 -0.00027 -0.00027 2.11439 A13 2.08825 0.00005 0.00000 0.00011 0.00011 2.08835 A14 2.11711 -0.00023 0.00000 0.00081 0.00081 2.11792 A15 2.09375 0.00029 0.00000 -0.00075 -0.00075 2.09300 A16 2.00388 -0.00002 0.00000 -0.00014 -0.00014 2.00375 A17 0.93962 -0.00088 0.00000 -0.00085 -0.00085 0.93877 A18 0.73961 -0.00003 0.00000 -0.00101 -0.00101 0.73860 A19 1.16673 -0.00074 0.00000 -0.00040 -0.00040 1.16633 A20 1.22280 -0.00069 0.00000 -0.00180 -0.00180 1.22101 A21 2.09439 -0.00007 0.00000 0.00002 0.00002 2.09441 A22 2.11487 0.00008 0.00000 0.00095 0.00095 2.11581 A23 2.00275 -0.00002 0.00000 -0.00052 -0.00052 2.00223 D1 2.69530 -0.00012 0.00000 -0.00236 -0.00236 2.69293 D2 -0.00312 0.00009 0.00000 -0.00180 -0.00180 -0.00493 D3 -0.00163 0.00005 0.00000 -0.00274 -0.00274 -0.00437 D4 -2.70005 0.00026 0.00000 -0.00218 -0.00218 -2.70223 D5 -1.74714 -0.00017 0.00000 -0.00673 -0.00672 -1.75386 D6 1.83762 0.00004 0.00000 -0.00617 -0.00616 1.83146 D7 -0.11332 -0.00001 0.00000 0.00428 0.00428 -0.10905 D8 -0.00660 0.00026 0.00000 0.00172 0.00172 -0.00488 D9 -2.96712 0.00033 0.00000 0.00078 0.00078 -2.96635 D10 2.96248 0.00001 0.00000 -0.00045 -0.00045 2.96203 D11 0.00196 0.00009 0.00000 -0.00139 -0.00139 0.00056 D12 -2.71187 0.00008 0.00000 -0.00400 -0.00400 -2.71587 D13 0.02061 0.00021 0.00000 -0.00426 -0.00426 0.01635 D14 0.60429 0.00033 0.00000 -0.00175 -0.00175 0.60254 D15 -2.94642 0.00046 0.00000 -0.00201 -0.00201 -2.94843 D16 2.95306 -0.00008 0.00000 -0.00133 -0.00133 2.95172 D17 -0.60563 -0.00011 0.00000 -0.00021 -0.00021 -0.60585 D18 -0.00521 -0.00002 0.00000 -0.00231 -0.00231 -0.00751 D19 2.71929 -0.00005 0.00000 -0.00119 -0.00119 2.71810 D20 1.88222 -0.00005 0.00000 0.00041 0.00041 1.88262 D21 2.30304 0.00012 0.00000 -0.00018 -0.00018 2.30286 D22 1.50701 -0.00008 0.00000 0.00045 0.00045 1.50746 D23 -1.64320 0.00002 0.00000 0.00039 0.00039 -1.64282 D24 -1.22238 0.00019 0.00000 -0.00019 -0.00019 -1.22258 D25 -2.01841 -0.00002 0.00000 0.00044 0.00044 -2.01798 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.007540 0.001800 NO RMS Displacement 0.002717 0.001200 NO Predicted change in Energy=-1.951793D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569881 -1.307931 1.270379 2 1 0 1.202459 -2.079406 0.806495 3 1 0 0.992788 -0.830699 2.166281 4 6 0 -0.799523 -1.329551 1.078344 5 1 0 -1.466960 -0.873079 1.823543 6 1 0 -1.255166 -2.115642 0.457888 7 6 0 0.660589 1.252004 0.384925 8 1 0 1.095252 2.075276 0.974197 9 6 0 -0.723288 1.230414 0.192076 10 1 0 -1.327457 2.035202 0.640772 11 6 0 1.448145 0.172130 0.033786 12 1 0 1.209766 -0.449447 -0.842686 13 1 0 2.497915 0.131571 0.355969 14 6 0 -1.351587 0.128002 -0.355831 15 1 0 -2.447808 0.054124 -0.336165 16 1 0 -0.863146 -0.479608 -1.132990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100235 0.000000 3 H 1.099655 1.858022 0.000000 4 C 1.382972 2.155022 2.155188 0.000000 5 H 2.154949 3.100872 2.483873 1.099618 0.000000 6 H 2.154839 2.482491 3.102093 1.100234 1.858449 7 C 2.710262 3.401416 2.760658 3.045846 3.333476 8 H 3.436543 4.159446 3.142650 3.897931 3.997389 9 C 3.046016 3.878262 3.330253 2.710111 2.763949 10 H 3.895232 4.833005 3.990501 3.433911 3.142691 11 C 2.119219 2.393084 2.400115 2.897957 3.576804 12 H 2.368859 2.318754 3.040776 2.915851 3.801724 13 H 2.574030 2.601845 2.543345 3.678288 4.345495 14 C 2.898017 3.570267 3.574388 2.118041 2.401072 15 H 3.680030 4.379734 4.345439 2.575313 2.546783 16 H 2.918196 3.253872 3.801703 2.369905 3.043106 6 7 8 9 10 6 H 0.000000 7 C 3.875110 0.000000 8 H 4.832684 1.101794 0.000000 9 C 3.398476 1.397416 2.152346 0.000000 10 H 4.155500 2.152018 2.445874 1.101831 0.000000 11 C 3.566742 1.381908 2.151946 2.420772 3.397562 12 H 3.247089 2.168769 3.112620 2.762130 3.848588 13 H 4.375611 2.152202 2.475410 3.407413 4.282335 14 C 2.388593 2.420940 3.398216 1.382126 2.152024 15 H 2.600154 3.408374 4.284317 2.153291 2.476743 16 H 2.315422 2.761216 3.847466 2.167840 3.112247 11 12 13 14 15 11 C 0.000000 12 H 1.100630 0.000000 13 H 1.098847 1.853020 0.000000 14 C 2.827056 2.670395 3.914759 0.000000 15 H 3.915256 3.726660 4.994519 1.098883 0.000000 16 H 2.669868 2.093359 3.726563 1.100791 1.852283 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 -1.455070 0.692258 -0.252855 2 1 0 -2.002517 1.242813 0.526701 3 1 0 -1.295794 1.242263 -1.191667 4 6 0 -1.455549 -0.690713 -0.252029 5 1 0 -1.300733 -1.241605 -1.191023 6 1 0 -1.999621 -1.239673 0.531006 7 6 0 1.254973 0.698187 -0.286792 8 1 0 1.843877 1.222617 -1.056282 9 6 0 1.254321 -0.699229 -0.287175 10 1 0 1.839175 -1.223249 -1.060080 11 6 0 0.384461 1.413156 0.513644 12 1 0 0.088964 1.046391 1.508406 13 1 0 0.271845 2.496683 0.369595 14 6 0 0.382538 -1.413900 0.512520 15 1 0 0.270234 -2.497835 0.371043 16 1 0 0.090522 -1.046967 1.508425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3772995 3.8602938 2.4560500 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 142.2146016202 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000106 -0.000260 -0.002932 Ang= -0.34 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) = 0.111657708057 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 0.000120903 0.000133631 -0.000037689 2 1 0.000003850 0.000090497 -0.000079222 3 1 -0.000095666 -0.000133052 0.000113024 4 6 -0.000086788 0.000063548 -0.000209759 5 1 0.000008936 -0.000010555 0.000019963 6 1 -0.000019588 -0.000126246 0.000132885 7 6 -0.000146849 0.000126192 -0.000349830 8 1 -0.000012392 -0.000047856 0.000065241 9 6 -0.000009839 -0.000159784 0.000175010 10 1 -0.000008039 0.000050397 -0.000123142 11 6 0.000112037 -0.000213855 0.000459258 12 1 0.000002796 0.000081900 -0.000054626 13 1 0.000136715 0.000007237 -0.000190886 14 6 0.000003790 0.000136061 0.000026325 15 1 -0.000014013 0.000012302 0.000030592 16 1 0.000004147 -0.000010416 0.000022856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459258 RMS 0.000126982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273338 RMS 0.000081383 Search for a saddle point. Step number 41 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.43086 0.00167 0.00632 0.01355 0.01991 Eigenvalues --- 0.02263 0.02877 0.03183 0.03909 0.04109 Eigenvalues --- 0.05200 0.05360 0.07333 0.08108 0.08430 Eigenvalues --- 0.09600 0.09849 0.10692 0.11754 0.12063 Eigenvalues --- 0.12302 0.12904 0.13694 0.16464 0.24119 Eigenvalues --- 0.29583 0.30511 0.30947 0.32397 0.32945 Eigenvalues --- 0.33132 0.34834 0.35015 0.36289 0.37334 Eigenvalues --- 0.49357 0.51657 0.57671 0.68138 0.81900 Eigenvalues --- 1.05012 2.05221 Eigenvectors required to have negative eigenvalues: A17 A20 D4 A19 R4 1 0.37306 0.35615 -0.31068 0.29283 0.24532 D1 R3 D17 D19 D6 1 0.23775 -0.23758 0.21497 0.17349 -0.16445 RFO step: Lambda0=1.271149342D-07 Lambda=-1.45743035D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00301859 RMS(Int)= 0.00000623 Iteration 2 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07914 -0.00002 0.00000 0.00000 0.00000 2.07914 R2 2.07805 0.00001 0.00000 -0.00013 -0.00012 2.07792 R3 2.61344 0.00011 0.00000 -0.00004 -0.00004 2.61339 R4 4.86421 0.00003 0.00000 0.00369 0.00369 4.86791 R5 4.91677 -0.00009 0.00000 -0.00358 -0.00359 4.91319 R6 4.80623 0.00007 0.00000 0.01055 0.01055 4.81677 R7 2.07798 0.00000 0.00000 0.00001 0.00001 2.07799 R8 2.07914 0.00002 0.00000 -0.00006 -0.00006 2.07908 R9 2.08209 -0.00001 0.00000 -0.00005 -0.00005 2.08204 R10 2.64073 0.00001 0.00000 0.00023 0.00023 2.64096 R11 2.61143 0.00015 0.00000 0.00032 0.00032 2.61175 R12 2.08216 -0.00001 0.00000 -0.00001 -0.00001 2.08215 R13 2.61184 -0.00014 0.00000 -0.00050 -0.00050 2.61134 R14 2.07989 0.00000 0.00000 0.00012 0.00012 2.08001 R15 2.07652 -0.00001 0.00000 -0.00021 -0.00021 2.07631 R16 2.07659 0.00001 0.00000 -0.00001 -0.00001 2.07658 R17 2.08019 -0.00001 0.00000 -0.00007 -0.00007 2.08012 A1 2.01163 0.00003 0.00000 0.00037 0.00037 2.01200 A2 2.09417 -0.00004 0.00000 0.00034 0.00034 2.09450 A3 2.09523 -0.00004 0.00000 -0.00036 -0.00036 2.09486 A4 2.34773 0.00015 0.00000 -0.00059 -0.00059 2.34714 A5 2.09489 -0.00003 0.00000 0.00008 0.00008 2.09497 A6 2.09387 -0.00002 0.00000 0.00034 0.00034 2.09421 A7 2.01241 0.00000 0.00000 -0.00006 -0.00006 2.01234 A8 2.06694 -0.00015 0.00000 0.00002 0.00002 2.06696 A9 2.08859 -0.00013 0.00000 0.00006 0.00006 2.08865 A10 2.11442 0.00027 0.00000 -0.00033 -0.00033 2.11409 A11 2.06637 -0.00003 0.00000 0.00001 0.00001 2.06638 A12 2.11439 0.00014 0.00000 0.00021 0.00021 2.11461 A13 2.08835 -0.00009 0.00000 -0.00003 -0.00003 2.08833 A14 2.11792 -0.00009 0.00000 -0.00003 -0.00003 2.11788 A15 2.09300 0.00003 0.00000 0.00061 0.00061 2.09361 A16 2.00375 0.00004 0.00000 -0.00110 -0.00110 2.00265 A17 0.93877 -0.00009 0.00000 -0.00144 -0.00144 0.93733 A18 0.73860 0.00001 0.00000 -0.00040 -0.00041 0.73819 A19 1.16633 -0.00007 0.00000 0.00014 0.00013 1.16647 A20 1.22101 -0.00011 0.00000 -0.00321 -0.00322 1.21779 A21 2.09441 -0.00003 0.00000 0.00013 0.00013 2.09455 A22 2.11581 0.00002 0.00000 0.00017 0.00017 2.11598 A23 2.00223 0.00002 0.00000 -0.00008 -0.00008 2.00214 D1 2.69293 -0.00004 0.00000 -0.00125 -0.00125 2.69169 D2 -0.00493 0.00008 0.00000 -0.00215 -0.00215 -0.00708 D3 -0.00437 0.00006 0.00000 -0.00222 -0.00222 -0.00659 D4 -2.70223 0.00018 0.00000 -0.00312 -0.00312 -2.70535 D5 -1.75386 -0.00005 0.00000 -0.00702 -0.00702 -1.76088 D6 1.83146 0.00007 0.00000 -0.00792 -0.00792 1.82354 D7 -0.10905 0.00010 0.00000 0.00764 0.00764 -0.10141 D8 -0.00488 0.00012 0.00000 0.00057 0.00057 -0.00431 D9 -2.96635 0.00008 0.00000 -0.00068 -0.00068 -2.96703 D10 2.96203 0.00009 0.00000 -0.00107 -0.00107 2.96096 D11 0.00056 0.00005 0.00000 -0.00231 -0.00231 -0.00175 D12 -2.71587 0.00007 0.00000 -0.00169 -0.00169 -2.71756 D13 0.01635 0.00000 0.00000 -0.00344 -0.00344 0.01290 D14 0.60254 0.00011 0.00000 -0.00004 -0.00003 0.60251 D15 -2.94843 0.00003 0.00000 -0.00178 -0.00178 -2.95021 D16 2.95172 0.00001 0.00000 0.00047 0.00047 2.95220 D17 -0.60585 0.00004 0.00000 0.00106 0.00106 -0.60479 D18 -0.00751 -0.00004 0.00000 -0.00079 -0.00079 -0.00830 D19 2.71810 -0.00001 0.00000 -0.00021 -0.00021 2.71789 D20 1.88262 0.00012 0.00000 0.00133 0.00133 1.88395 D21 2.30286 0.00013 0.00000 0.00041 0.00040 2.30327 D22 1.50746 0.00008 0.00000 0.00009 0.00009 1.50755 D23 -1.64282 0.00002 0.00000 -0.00010 -0.00010 -1.64291 D24 -1.22258 0.00002 0.00000 -0.00102 -0.00102 -1.22360 D25 -2.01798 -0.00002 0.00000 -0.00134 -0.00134 -2.01932 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.007388 0.001800 NO RMS Displacement 0.003020 0.001200 NO Predicted change in Energy=-6.668443D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569453 -1.306910 1.272162 2 1 0 1.204911 -2.077286 0.810395 3 1 0 0.988941 -0.827513 2.168434 4 6 0 -0.799415 -1.331226 1.076827 5 1 0 -1.469657 -0.876661 1.820682 6 1 0 -1.252174 -2.117166 0.454132 7 6 0 0.661487 1.252168 0.384099 8 1 0 1.096978 2.075255 0.972972 9 6 0 -0.722774 1.230618 0.193153 10 1 0 -1.326272 2.035573 0.642444 11 6 0 1.448052 0.171290 0.033154 12 1 0 1.207977 -0.451344 -0.842187 13 1 0 2.498711 0.130821 0.352059 14 6 0 -1.351872 0.129007 -0.354784 15 1 0 -2.448080 0.055297 -0.334028 16 1 0 -0.864406 -0.478564 -1.132533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100235 0.000000 3 H 1.099589 1.858184 0.000000 4 C 1.382949 2.155207 2.154891 0.000000 5 H 2.154985 3.100887 2.483557 1.099625 0.000000 6 H 2.154997 2.483099 3.102360 1.100201 1.858390 7 C 2.710352 3.400339 2.759738 3.047628 3.337284 8 H 3.436108 4.157125 3.141157 3.900155 4.002504 9 C 3.045186 3.878040 3.326802 2.711051 2.765377 10 H 3.893907 4.832257 3.985740 3.435346 3.144823 11 C 2.119470 2.391509 2.401627 2.897915 3.578615 12 H 2.368581 2.318345 3.041927 2.913147 3.800196 13 H 2.575985 2.599948 2.548927 3.679743 4.349692 14 C 2.898327 3.572466 3.572250 2.118254 2.399561 15 H 3.679804 4.382004 4.342210 2.575083 2.543350 16 H 2.919703 3.257753 3.801716 2.369077 3.040771 6 7 8 9 10 6 H 0.000000 7 C 3.875490 0.000000 8 H 4.833644 1.101769 0.000000 9 C 3.399417 1.397535 2.152447 0.000000 10 H 4.157667 2.152127 2.446010 1.101828 0.000000 11 C 3.564474 1.382080 2.152114 2.420797 3.397596 12 H 3.241566 2.168958 3.113008 2.762014 3.848545 13 H 4.374129 2.152635 2.476129 3.407752 4.282861 14 C 2.389473 2.420962 3.398188 1.381863 2.151770 15 H 2.602111 3.408462 4.284380 2.153133 2.476579 16 H 2.313630 2.761152 3.847359 2.167673 3.112033 11 12 13 14 15 11 C 0.000000 12 H 1.100695 0.000000 13 H 1.098737 1.852332 0.000000 14 C 2.826987 2.669681 3.914923 0.000000 15 H 3.915114 3.725810 4.994713 1.098879 0.000000 16 H 2.669944 2.092800 3.726382 1.100754 1.852199 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 -1.451975 0.697577 -0.255101 2 1 0 -1.996906 1.253606 0.522329 3 1 0 -1.288729 1.243413 -1.195585 4 6 0 -1.459216 -0.685343 -0.249864 5 1 0 -1.307925 -1.240056 -1.187190 6 1 0 -2.004453 -1.229446 0.535700 7 6 0 1.258198 0.693928 -0.285982 8 1 0 1.849167 1.216637 -1.055024 9 6 0 1.251508 -0.703589 -0.287848 10 1 0 1.834351 -1.229320 -1.061104 11 6 0 0.389372 1.411505 0.514249 12 1 0 0.090958 1.044607 1.508163 13 1 0 0.282191 2.495848 0.373058 14 6 0 0.377647 -1.415457 0.511626 15 1 0 0.260940 -2.498818 0.369348 16 1 0 0.087198 -1.048190 1.507825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774962 3.8594401 2.4556488 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 142.2122197031 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000056 0.000017 0.001891 Ang= 0.22 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) = 0.111657468896 A.U. after 12 cycles NFock= 11 Conv=0.39D-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 -0.000015870 0.000042870 -0.000066481 2 1 -0.000011647 0.000067467 -0.000050481 3 1 -0.000038485 -0.000116882 0.000117321 4 6 0.000039170 0.000063464 -0.000071967 5 1 0.000018277 -0.000027065 0.000046036 6 1 -0.000002730 -0.000136990 0.000128984 7 6 -0.000025457 -0.000240327 -0.000269651 8 1 0.000001022 -0.000027173 0.000026593 9 6 0.000084684 0.000028406 0.000150537 10 1 -0.000000059 0.000053197 -0.000092437 11 6 -0.000035576 0.000128062 0.000268609 12 1 -0.000037966 0.000103388 -0.000039057 13 1 0.000148712 0.000005979 -0.000035798 14 6 -0.000115364 0.000050860 -0.000119579 15 1 -0.000027488 0.000018564 0.000023519 16 1 0.000018776 -0.000013821 -0.000016149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269651 RMS 0.000094221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452828 RMS 0.000148393 Search for a saddle point. Step number 42 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.43348 0.00332 0.00549 0.01308 0.02012 Eigenvalues --- 0.02217 0.02910 0.03225 0.03783 0.04055 Eigenvalues --- 0.05148 0.05347 0.07369 0.08084 0.08506 Eigenvalues --- 0.09654 0.09962 0.10711 0.11772 0.12080 Eigenvalues --- 0.12296 0.12885 0.13711 0.16466 0.24111 Eigenvalues --- 0.29609 0.30544 0.30948 0.32473 0.32950 Eigenvalues --- 0.33135 0.34816 0.35017 0.36282 0.37334 Eigenvalues --- 0.49176 0.51695 0.58118 0.68589 0.81913 Eigenvalues --- 1.05176 2.03845 Eigenvectors required to have negative eigenvalues: A17 A20 D4 A19 R4 1 0.36505 0.34158 -0.32264 0.29109 0.25653 D1 R3 D17 D6 D19 1 0.24109 -0.23760 0.20831 -0.18444 0.17640 RFO step: Lambda0=4.110231595D-07 Lambda=-2.22744152D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00179751 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000410 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07914 -0.00005 0.00000 0.00001 0.00001 2.07916 R2 2.07792 0.00000 0.00000 -0.00003 -0.00003 2.07790 R3 2.61339 -0.00007 0.00000 -0.00006 -0.00006 2.61333 R4 4.86791 0.00022 0.00000 0.00099 0.00099 4.86890 R5 4.91319 -0.00011 0.00000 0.00475 0.00475 4.91794 R6 4.81677 0.00001 0.00000 -0.00012 -0.00012 4.81666 R7 2.07799 0.00001 0.00000 -0.00004 -0.00004 2.07795 R8 2.07908 0.00003 0.00000 0.00007 0.00007 2.07915 R9 2.08204 -0.00001 0.00000 0.00010 0.00010 2.08214 R10 2.64096 0.00004 0.00000 -0.00013 -0.00013 2.64083 R11 2.61175 -0.00014 0.00000 -0.00078 -0.00078 2.61097 R12 2.08215 0.00000 0.00000 0.00001 0.00001 2.08217 R13 2.61134 0.00006 0.00000 0.00011 0.00011 2.61146 R14 2.08001 -0.00002 0.00000 0.00006 0.00006 2.08008 R15 2.07631 0.00015 0.00000 0.00053 0.00053 2.07684 R16 2.07658 0.00003 0.00000 -0.00001 -0.00001 2.07657 R17 2.08012 0.00003 0.00000 0.00006 0.00006 2.08018 A1 2.01200 0.00013 0.00000 0.00016 0.00016 2.01216 A2 2.09450 -0.00011 0.00000 -0.00083 -0.00083 2.09367 A3 2.09486 -0.00008 0.00000 0.00031 0.00031 2.09517 A4 2.34714 0.00045 0.00000 -0.00051 -0.00051 2.34664 A5 2.09497 -0.00004 0.00000 -0.00006 -0.00006 2.09490 A6 2.09421 -0.00004 0.00000 -0.00044 -0.00044 2.09376 A7 2.01234 0.00003 0.00000 -0.00003 -0.00003 2.01231 A8 2.06696 -0.00019 0.00000 -0.00016 -0.00016 2.06680 A9 2.08865 -0.00024 0.00000 -0.00020 -0.00020 2.08844 A10 2.11409 0.00045 0.00000 0.00052 0.00052 2.11461 A11 2.06638 -0.00011 0.00000 0.00002 0.00002 2.06640 A12 2.11461 0.00025 0.00000 -0.00014 -0.00014 2.11446 A13 2.08833 -0.00012 0.00000 0.00004 0.00004 2.08837 A14 2.11788 -0.00007 0.00000 -0.00079 -0.00079 2.11709 A15 2.09361 -0.00006 0.00000 -0.00006 -0.00006 2.09354 A16 2.00265 0.00005 0.00000 0.00023 0.00023 2.00288 A17 0.93733 0.00040 0.00000 -0.00060 -0.00060 0.93673 A18 0.73819 0.00003 0.00000 -0.00036 -0.00036 0.73784 A19 1.16647 0.00028 0.00000 -0.00160 -0.00160 1.16487 A20 1.21779 0.00036 0.00000 0.00032 0.00032 1.21811 A21 2.09455 -0.00004 0.00000 0.00003 0.00003 2.09458 A22 2.11598 0.00001 0.00000 -0.00013 -0.00013 2.11585 A23 2.00214 0.00003 0.00000 0.00005 0.00005 2.00219 D1 2.69169 -0.00007 0.00000 0.00086 0.00086 2.69255 D2 -0.00708 0.00007 0.00000 0.00226 0.00226 -0.00481 D3 -0.00659 0.00005 0.00000 0.00174 0.00174 -0.00485 D4 -2.70535 0.00019 0.00000 0.00314 0.00314 -2.70221 D5 -1.76088 -0.00006 0.00000 0.00258 0.00258 -1.75830 D6 1.82354 0.00008 0.00000 0.00398 0.00398 1.82752 D7 -0.10141 -0.00008 0.00000 -0.00326 -0.00326 -0.10467 D8 -0.00431 0.00000 0.00000 -0.00242 -0.00242 -0.00673 D9 -2.96703 -0.00011 0.00000 -0.00191 -0.00191 -2.96893 D10 2.96096 0.00009 0.00000 -0.00142 -0.00142 2.95955 D11 -0.00175 -0.00002 0.00000 -0.00091 -0.00091 -0.00266 D12 -2.71756 0.00003 0.00000 0.00222 0.00222 -2.71534 D13 0.01290 -0.00017 0.00000 0.00048 0.00048 0.01339 D14 0.60251 -0.00008 0.00000 0.00120 0.00120 0.60371 D15 -2.95021 -0.00028 0.00000 -0.00054 -0.00054 -2.95074 D16 2.95220 0.00005 0.00000 0.00037 0.00037 2.95257 D17 -0.60479 0.00006 0.00000 0.00025 0.00025 -0.60454 D18 -0.00830 -0.00006 0.00000 0.00089 0.00089 -0.00741 D19 2.71789 -0.00006 0.00000 0.00077 0.00077 2.71866 D20 1.88395 0.00013 0.00000 0.00228 0.00228 1.88623 D21 2.30327 0.00011 0.00000 0.00289 0.00289 2.30616 D22 1.50755 0.00019 0.00000 0.00321 0.00321 1.51076 D23 -1.64291 -0.00008 0.00000 0.00042 0.00042 -1.64249 D24 -1.22360 -0.00010 0.00000 0.00104 0.00104 -1.22256 D25 -2.01932 -0.00002 0.00000 0.00135 0.00135 -2.01796 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.007065 0.001800 NO RMS Displacement 0.001799 0.001200 NO Predicted change in Energy=-9.081826D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569756 -1.307976 1.271735 2 1 0 1.203305 -2.078640 0.807811 3 1 0 0.990763 -0.831252 2.168704 4 6 0 -0.799273 -1.330604 1.077549 5 1 0 -1.468302 -0.875832 1.822338 6 1 0 -1.253159 -2.116558 0.455627 7 6 0 0.661032 1.252420 0.383812 8 1 0 1.096420 2.076729 0.971147 9 6 0 -0.723109 1.230831 0.192498 10 1 0 -1.326806 2.035601 0.641869 11 6 0 1.447913 0.171737 0.034611 12 1 0 1.208412 -0.450846 -0.840966 13 1 0 2.498830 0.132300 0.353762 14 6 0 -1.351910 0.128970 -0.355430 15 1 0 -2.448126 0.055256 -0.335346 16 1 0 -0.863887 -0.478775 -1.132739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100242 0.000000 3 H 1.099576 1.858274 0.000000 4 C 1.382917 2.154677 2.155041 0.000000 5 H 2.154899 3.100563 2.483738 1.099603 0.000000 6 H 2.154729 2.481871 3.101908 1.100238 1.858383 7 C 2.711525 3.401440 2.763376 3.047257 3.336596 8 H 3.438598 4.159951 3.146690 3.900627 4.002492 9 C 3.046603 3.878438 3.330905 2.711101 2.765812 10 H 3.895278 4.832802 3.990138 3.435033 3.144833 11 C 2.119242 2.392043 2.401942 2.897343 3.577384 12 H 2.367711 2.316938 3.041413 2.912984 3.799815 13 H 2.576508 2.602460 2.548865 3.679870 4.348699 14 C 2.899186 3.571525 3.575108 2.118772 2.401218 15 H 3.680858 4.381011 4.345356 2.575965 2.546092 16 H 2.919657 3.255546 3.803090 2.369633 3.042278 6 7 8 9 10 6 H 0.000000 7 C 3.875474 0.000000 8 H 4.834246 1.101821 0.000000 9 C 3.399294 1.397467 2.152330 0.000000 10 H 4.156987 2.152085 2.445842 1.101834 0.000000 11 C 3.565016 1.381665 2.151659 2.420732 3.397325 12 H 3.242697 2.168138 3.112061 2.761677 3.848188 13 H 4.375518 2.152458 2.475625 3.407884 4.282646 14 C 2.389552 2.420859 3.398219 1.381924 2.151855 15 H 2.601991 3.408410 4.284517 2.153202 2.476707 16 H 2.314470 2.760859 3.847043 2.167678 3.112172 11 12 13 14 15 11 C 0.000000 12 H 1.100730 0.000000 13 H 1.099018 1.852731 0.000000 14 C 2.827184 2.669678 3.915503 0.000000 15 H 3.915297 3.725863 4.995316 1.098875 0.000000 16 H 2.670260 2.092925 3.727058 1.100786 1.852252 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 -1.455920 0.691595 -0.253857 2 1 0 -2.002778 1.242794 0.525667 3 1 0 -1.297871 1.240005 -1.193716 4 6 0 -1.455933 -0.691318 -0.250738 5 1 0 -1.302420 -1.243725 -1.189039 6 1 0 -1.999007 -1.239061 0.533845 7 6 0 1.255407 0.699072 -0.285745 8 1 0 1.845663 1.224311 -1.053684 9 6 0 1.254906 -0.698394 -0.287696 10 1 0 1.839737 -1.221512 -1.061233 11 6 0 0.383158 1.413146 0.513178 12 1 0 0.086615 1.045161 1.507289 13 1 0 0.272125 2.497363 0.371811 14 6 0 0.384028 -1.414038 0.511765 15 1 0 0.272255 -2.497952 0.369773 16 1 0 0.091806 -1.047757 1.507845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3780697 3.8582891 2.4548700 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 142.2070332549 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000089 -0.000044 -0.002170 Ang= -0.25 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) = 0.111656757053 A.U. after 11 cycles NFock= 10 Conv=0.19D-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 -0.000006252 0.000054686 -0.000081141 2 1 0.000051606 0.000084634 -0.000035633 3 1 -0.000033401 -0.000063927 0.000074668 4 6 -0.000041901 -0.000018401 -0.000049180 5 1 0.000000614 0.000024371 0.000001991 6 1 -0.000026089 -0.000082448 0.000097862 7 6 -0.000157502 0.000231709 -0.000062647 8 1 -0.000026353 -0.000046765 0.000083779 9 6 -0.000038676 -0.000114684 0.000135584 10 1 0.000002590 0.000065223 -0.000128958 11 6 0.000367326 -0.000218524 0.000059204 12 1 0.000013273 0.000041340 -0.000032210 13 1 -0.000034243 -0.000034955 -0.000074280 14 6 -0.000061692 0.000092359 -0.000052771 15 1 -0.000014817 -0.000001123 0.000047945 16 1 0.000005517 -0.000013496 0.000015786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367326 RMS 0.000092985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342251 RMS 0.000085970 Search for a saddle point. Step number 43 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.42824 0.00136 0.00548 0.01294 0.01996 Eigenvalues --- 0.02260 0.02823 0.03305 0.03915 0.04061 Eigenvalues --- 0.05070 0.05289 0.07452 0.08053 0.08444 Eigenvalues --- 0.09670 0.10102 0.10697 0.11786 0.12109 Eigenvalues --- 0.12301 0.12873 0.13726 0.16552 0.24289 Eigenvalues --- 0.29642 0.30628 0.30949 0.32586 0.32954 Eigenvalues --- 0.33138 0.34800 0.35019 0.36280 0.37335 Eigenvalues --- 0.48724 0.51779 0.58571 0.68819 0.81951 Eigenvalues --- 1.05526 2.03119 Eigenvectors required to have negative eigenvalues: A17 A20 D4 A19 R4 1 0.36339 0.33943 -0.31483 0.29168 0.26138 D1 R3 D17 D6 D19 1 0.24508 -0.23824 0.20282 -0.17500 0.16251 RFO step: Lambda0=4.112520324D-10 Lambda=-1.73598087D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00413192 RMS(Int)= 0.00001024 Iteration 2 RMS(Cart)= 0.00001682 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07916 0.00000 0.00000 0.00033 0.00033 2.07949 R2 2.07790 0.00001 0.00000 0.00010 0.00010 2.07800 R3 2.61333 0.00006 0.00000 0.00002 0.00002 2.61336 R4 4.86890 0.00014 0.00000 0.00499 0.00500 4.87389 R5 4.91794 -0.00010 0.00000 0.01041 0.01040 4.92834 R6 4.81666 0.00001 0.00000 -0.00284 -0.00284 4.81381 R7 2.07795 0.00001 0.00000 0.00014 0.00014 2.07809 R8 2.07915 0.00001 0.00000 -0.00005 -0.00005 2.07910 R9 2.08214 0.00000 0.00000 -0.00007 -0.00007 2.08207 R10 2.64083 0.00010 0.00000 0.00002 0.00002 2.64085 R11 2.61097 0.00034 0.00000 0.00110 0.00110 2.61207 R12 2.08217 -0.00001 0.00000 0.00003 0.00003 2.08219 R13 2.61146 -0.00003 0.00000 0.00019 0.00019 2.61164 R14 2.08008 0.00000 0.00000 0.00002 0.00002 2.08010 R15 2.07684 -0.00010 0.00000 -0.00061 -0.00061 2.07623 R16 2.07657 0.00002 0.00000 0.00007 0.00007 2.07664 R17 2.08018 0.00000 0.00000 -0.00001 -0.00001 2.08017 A1 2.01216 0.00003 0.00000 -0.00052 -0.00052 2.01164 A2 2.09367 -0.00001 0.00000 0.00077 0.00077 2.09444 A3 2.09517 -0.00005 0.00000 -0.00014 -0.00014 2.09503 A4 2.34664 0.00026 0.00000 0.00013 0.00013 2.34677 A5 2.09490 -0.00002 0.00000 -0.00024 -0.00024 2.09467 A6 2.09376 0.00001 0.00000 0.00074 0.00074 2.09450 A7 2.01231 -0.00001 0.00000 -0.00022 -0.00022 2.01209 A8 2.06680 -0.00014 0.00000 -0.00028 -0.00028 2.06653 A9 2.08844 -0.00011 0.00000 0.00044 0.00044 2.08889 A10 2.11461 0.00026 0.00000 -0.00034 -0.00034 2.11426 A11 2.06640 -0.00007 0.00000 -0.00022 -0.00022 2.06617 A12 2.11446 0.00018 0.00000 0.00059 0.00059 2.11505 A13 2.08837 -0.00010 0.00000 -0.00028 -0.00028 2.08809 A14 2.11709 -0.00001 0.00000 0.00042 0.00042 2.11750 A15 2.09354 -0.00001 0.00000 -0.00015 -0.00015 2.09339 A16 2.00288 0.00000 0.00000 -0.00060 -0.00060 2.00228 A17 0.93673 0.00009 0.00000 -0.00129 -0.00129 0.93545 A18 0.73784 0.00002 0.00000 -0.00072 -0.00072 0.73711 A19 1.16487 0.00008 0.00000 -0.00285 -0.00285 1.16202 A20 1.21811 0.00005 0.00000 -0.00001 -0.00001 1.21809 A21 2.09458 -0.00003 0.00000 -0.00018 -0.00018 2.09440 A22 2.11585 0.00002 0.00000 0.00021 0.00021 2.11606 A23 2.00219 0.00002 0.00000 -0.00005 -0.00005 2.00214 D1 2.69255 -0.00002 0.00000 0.00619 0.00619 2.69874 D2 -0.00481 0.00004 0.00000 0.00553 0.00553 0.00072 D3 -0.00485 0.00005 0.00000 0.00606 0.00606 0.00121 D4 -2.70221 0.00012 0.00000 0.00540 0.00540 -2.69681 D5 -1.75830 0.00001 0.00000 0.01191 0.01191 -1.74639 D6 1.82752 0.00007 0.00000 0.01125 0.01125 1.83877 D7 -0.10467 0.00003 0.00000 -0.00804 -0.00804 -0.11270 D8 -0.00673 0.00009 0.00000 0.00068 0.00068 -0.00605 D9 -2.96893 0.00004 0.00000 0.00015 0.00015 -2.96878 D10 2.95955 0.00010 0.00000 -0.00045 -0.00045 2.95910 D11 -0.00266 0.00005 0.00000 -0.00098 -0.00098 -0.00363 D12 -2.71534 0.00002 0.00000 -0.00021 -0.00021 -2.71555 D13 0.01339 -0.00005 0.00000 -0.00130 -0.00130 0.01209 D14 0.60371 0.00001 0.00000 0.00101 0.00101 0.60472 D15 -2.95074 -0.00005 0.00000 -0.00009 -0.00009 -2.95083 D16 2.95257 0.00000 0.00000 0.00062 0.00062 2.95319 D17 -0.60454 0.00005 0.00000 0.00054 0.00054 -0.60401 D18 -0.00741 -0.00007 0.00000 0.00008 0.00008 -0.00733 D19 2.71866 -0.00001 0.00000 0.00000 0.00000 2.71866 D20 1.88623 0.00005 0.00000 0.00276 0.00276 1.88899 D21 2.30616 0.00003 0.00000 0.00352 0.00351 2.30967 D22 1.51076 0.00003 0.00000 0.00403 0.00404 1.51479 D23 -1.64249 -0.00001 0.00000 0.00196 0.00196 -1.64053 D24 -1.22256 -0.00003 0.00000 0.00271 0.00271 -1.21985 D25 -2.01796 -0.00003 0.00000 0.00323 0.00324 -2.01473 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.012002 0.001800 NO RMS Displacement 0.004133 0.001200 NO Predicted change in Energy=-8.697882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569192 -1.310308 1.269150 2 1 0 1.200342 -2.081150 0.801846 3 1 0 0.993896 -0.836397 2.165935 4 6 0 -0.800478 -1.329357 1.079071 5 1 0 -1.465708 -0.869481 1.824237 6 1 0 -1.259331 -2.115579 0.461188 7 6 0 0.660606 1.253807 0.384232 8 1 0 1.093983 2.078817 0.972001 9 6 0 -0.723396 1.229950 0.192105 10 1 0 -1.328428 2.034098 0.640828 11 6 0 1.449272 0.173303 0.036210 12 1 0 1.211822 -0.450046 -0.839396 13 1 0 2.499780 0.135602 0.355804 14 6 0 -1.350824 0.127377 -0.356211 15 1 0 -2.447038 0.052891 -0.336959 16 1 0 -0.861830 -0.480166 -1.133059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100419 0.000000 3 H 1.099631 1.858163 0.000000 4 C 1.382928 2.155302 2.155009 0.000000 5 H 2.154824 3.101813 2.483446 1.099676 0.000000 6 H 2.155171 2.483390 3.101532 1.100214 1.858293 7 C 2.714060 3.404065 2.766677 3.048000 3.332142 8 H 3.442364 4.164804 3.151820 3.900781 3.996346 9 C 3.046920 3.877620 3.333900 2.709742 2.760885 10 H 3.896255 4.832791 3.994857 3.432727 3.138482 11 C 2.120326 2.393893 2.400539 2.899469 3.575129 12 H 2.366219 2.313938 3.037890 2.916001 3.800004 13 H 2.579152 2.607965 2.547360 3.682516 4.346445 14 C 2.897447 3.567511 3.576003 2.117779 2.400266 15 H 3.679068 4.376573 4.346877 2.574278 2.546477 16 H 2.916774 3.249548 3.801840 2.370319 3.043326 6 7 8 9 10 6 H 0.000000 7 C 3.878768 0.000000 8 H 4.836525 1.101784 0.000000 9 C 3.398852 1.397478 2.152134 0.000000 10 H 4.154137 2.151964 2.445353 1.101848 0.000000 11 C 3.571571 1.382246 2.152422 2.421011 3.397608 12 H 3.251480 2.168922 3.112908 2.762508 3.849014 13 H 4.382903 2.152616 2.476298 3.407824 4.282605 14 C 2.389008 2.421354 3.398434 1.382022 2.151784 15 H 2.598066 3.408778 4.284458 2.153211 2.476396 16 H 2.318233 2.761639 3.847711 2.167885 3.112220 11 12 13 14 15 11 C 0.000000 12 H 1.100742 0.000000 13 H 1.098694 1.852113 0.000000 14 C 2.827834 2.670963 3.915890 0.000000 15 H 3.915992 3.727284 4.995776 1.098910 0.000000 16 H 2.671218 2.094560 3.727775 1.100780 1.852244 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 -1.450957 0.703427 -0.251473 2 1 0 -1.992373 1.256700 0.530626 3 1 0 -1.290139 1.253879 -1.189731 4 6 0 -1.461206 -0.679462 -0.253254 5 1 0 -1.307364 -1.229505 -1.192974 6 1 0 -2.011217 -1.226615 0.526862 7 6 0 1.262833 0.687587 -0.286321 8 1 0 1.858431 1.205550 -1.055025 9 6 0 1.248162 -0.709814 -0.286500 10 1 0 1.828244 -1.239613 -1.059085 11 6 0 0.396438 1.411389 0.511221 12 1 0 0.095642 1.048219 1.505838 13 1 0 0.296489 2.496190 0.368576 14 6 0 0.370210 -1.416322 0.513520 15 1 0 0.248499 -2.499354 0.372695 16 1 0 0.080906 -1.046287 1.509057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3773651 3.8574501 2.4540438 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 142.1986909747 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000219 0.000133 0.004410 Ang= 0.51 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) = 0.111657699056 A.U. after 11 cycles NFock= 10 Conv=0.57D-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 0.000157230 0.000051401 0.000019286 2 1 -0.000096385 0.000150321 0.000016768 3 1 -0.000050691 -0.000048001 0.000048268 4 6 0.000008313 0.000104982 -0.000110447 5 1 0.000024422 -0.000092875 0.000073780 6 1 0.000022288 -0.000063128 0.000037778 7 6 0.000024012 -0.000500507 -0.000167509 8 1 0.000034575 -0.000068486 0.000048102 9 6 0.000011817 -0.000066583 0.000041785 10 1 -0.000003586 0.000065951 -0.000127696 11 6 -0.000202515 0.000290926 0.000041767 12 1 -0.000048658 0.000130619 -0.000057537 13 1 0.000122856 -0.000074176 0.000072749 14 6 -0.000024816 0.000110374 -0.000000665 15 1 -0.000010226 0.000021833 0.000024523 16 1 0.000031363 -0.000012650 0.000039049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500507 RMS 0.000113465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000423700 RMS 0.000109385 Search for a saddle point. Step number 44 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.42527 0.00187 0.00565 0.01354 0.01977 Eigenvalues --- 0.02213 0.02895 0.03283 0.03882 0.04075 Eigenvalues --- 0.04969 0.05202 0.07463 0.08110 0.08524 Eigenvalues --- 0.09734 0.10153 0.10748 0.11797 0.12130 Eigenvalues --- 0.12308 0.12877 0.13737 0.16505 0.24374 Eigenvalues --- 0.29680 0.30623 0.30949 0.32601 0.32970 Eigenvalues --- 0.33142 0.34797 0.35021 0.36284 0.37333 Eigenvalues --- 0.48567 0.51818 0.58732 0.69073 0.82020 Eigenvalues --- 1.05878 2.03083 Eigenvectors required to have negative eigenvalues: A17 A20 D4 A19 R4 1 -0.36396 -0.34122 0.30961 -0.29216 -0.25935 D1 R3 D17 D6 R13 1 -0.24872 0.23856 -0.19966 0.16127 0.15839 RFO step: Lambda0=1.093052668D-07 Lambda=-3.31403406D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00232205 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000512 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07949 -0.00014 0.00000 -0.00031 -0.00031 2.07918 R2 2.07800 -0.00003 0.00000 -0.00009 -0.00008 2.07792 R3 2.61336 -0.00005 0.00000 -0.00005 -0.00005 2.61331 R4 4.87389 0.00002 0.00000 -0.00483 -0.00483 4.86906 R5 4.92834 -0.00012 0.00000 -0.00832 -0.00832 4.92002 R6 4.81381 0.00002 0.00000 -0.00078 -0.00078 4.81303 R7 2.07809 0.00000 0.00000 -0.00007 -0.00007 2.07802 R8 2.07910 0.00001 0.00000 0.00003 0.00003 2.07913 R9 2.08207 -0.00001 0.00000 0.00003 0.00003 2.08210 R10 2.64085 0.00000 0.00000 0.00004 0.00004 2.64089 R11 2.61207 -0.00042 0.00000 -0.00081 -0.00081 2.61125 R12 2.08219 0.00000 0.00000 -0.00003 -0.00003 2.08217 R13 2.61164 -0.00012 0.00000 -0.00014 -0.00014 2.61151 R14 2.08010 -0.00002 0.00000 -0.00002 -0.00002 2.08008 R15 2.07623 0.00022 0.00000 0.00032 0.00032 2.07655 R16 2.07664 0.00001 0.00000 -0.00004 -0.00004 2.07660 R17 2.08017 -0.00001 0.00000 0.00000 0.00000 2.08017 A1 2.01164 0.00011 0.00000 0.00027 0.00027 2.01191 A2 2.09444 -0.00012 0.00000 -0.00038 -0.00038 2.09406 A3 2.09503 -0.00003 0.00000 0.00028 0.00028 2.09531 A4 2.34677 0.00020 0.00000 -0.00003 -0.00004 2.34673 A5 2.09467 -0.00004 0.00000 0.00005 0.00005 2.09472 A6 2.09450 -0.00005 0.00000 -0.00051 -0.00051 2.09399 A7 2.01209 0.00004 0.00000 0.00005 0.00005 2.01214 A8 2.06653 -0.00010 0.00000 0.00020 0.00020 2.06672 A9 2.08889 -0.00021 0.00000 -0.00023 -0.00023 2.08866 A10 2.11426 0.00032 0.00000 0.00015 0.00015 2.11441 A11 2.06617 -0.00002 0.00000 0.00017 0.00017 2.06635 A12 2.11505 0.00010 0.00000 -0.00040 -0.00040 2.11465 A13 2.08809 -0.00007 0.00000 0.00029 0.00029 2.08838 A14 2.11750 -0.00010 0.00000 -0.00031 -0.00031 2.11719 A15 2.09339 -0.00001 0.00000 0.00031 0.00031 2.09370 A16 2.00228 0.00007 0.00000 0.00058 0.00058 2.00285 A17 0.93545 0.00019 0.00000 0.00153 0.00153 0.93697 A18 0.73711 0.00000 0.00000 0.00076 0.00076 0.73787 A19 1.16202 0.00009 0.00000 0.00231 0.00231 1.16433 A20 1.21809 0.00020 0.00000 0.00096 0.00096 1.21905 A21 2.09440 -0.00003 0.00000 0.00008 0.00008 2.09448 A22 2.11606 0.00000 0.00000 -0.00006 -0.00006 2.11599 A23 2.00214 0.00004 0.00000 0.00001 0.00001 2.00215 D1 2.69874 -0.00008 0.00000 -0.00313 -0.00313 2.69561 D2 0.00072 0.00004 0.00000 -0.00209 -0.00209 -0.00137 D3 0.00121 -0.00001 0.00000 -0.00364 -0.00364 -0.00242 D4 -2.69681 0.00011 0.00000 -0.00259 -0.00259 -2.69940 D5 -1.74639 -0.00013 0.00000 -0.00675 -0.00675 -1.75314 D6 1.83877 -0.00001 0.00000 -0.00571 -0.00571 1.83306 D7 -0.11270 -0.00008 0.00000 0.00433 0.00433 -0.10837 D8 -0.00605 0.00008 0.00000 0.00157 0.00157 -0.00448 D9 -2.96878 0.00002 0.00000 0.00116 0.00116 -2.96762 D10 2.95910 0.00016 0.00000 0.00227 0.00227 2.96137 D11 -0.00363 0.00010 0.00000 0.00186 0.00186 -0.00177 D12 -2.71555 0.00004 0.00000 -0.00063 -0.00063 -2.71618 D13 0.01209 -0.00005 0.00000 0.00114 0.00114 0.01322 D14 0.60472 -0.00006 0.00000 -0.00138 -0.00138 0.60334 D15 -2.95083 -0.00015 0.00000 0.00038 0.00038 -2.95045 D16 2.95319 0.00003 0.00000 -0.00100 -0.00100 2.95218 D17 -0.60401 0.00007 0.00000 -0.00092 -0.00092 -0.60493 D18 -0.00733 -0.00004 0.00000 -0.00141 -0.00141 -0.00874 D19 2.71866 0.00000 0.00000 -0.00132 -0.00132 2.71733 D20 1.88899 0.00002 0.00000 -0.00236 -0.00236 1.88663 D21 2.30967 0.00003 0.00000 -0.00266 -0.00266 2.30701 D22 1.51479 0.00008 0.00000 -0.00305 -0.00305 1.51175 D23 -1.64053 -0.00010 0.00000 -0.00091 -0.00091 -1.64144 D24 -1.21985 -0.00009 0.00000 -0.00121 -0.00121 -1.22106 D25 -2.01473 -0.00004 0.00000 -0.00159 -0.00159 -2.01632 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.006743 0.001800 NO RMS Displacement 0.002322 0.001200 NO Predicted change in Energy=-1.602506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569745 -1.309021 1.270536 2 1 0 1.202147 -2.079440 0.804609 3 1 0 0.992734 -0.833716 2.167338 4 6 0 -0.799571 -1.329860 1.078288 5 1 0 -1.466735 -0.872973 1.823506 6 1 0 -1.255763 -2.116107 0.458441 7 6 0 0.660695 1.252861 0.384385 8 1 0 1.095051 2.076992 0.972696 9 6 0 -0.723327 1.230559 0.192047 10 1 0 -1.327573 2.035803 0.639829 11 6 0 1.448308 0.172505 0.035230 12 1 0 1.209515 -0.450097 -0.840531 13 1 0 2.498825 0.133065 0.355168 14 6 0 -1.351472 0.128244 -0.355789 15 1 0 -2.447683 0.054164 -0.336035 16 1 0 -0.863035 -0.479620 -1.132736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100256 0.000000 3 H 1.099586 1.858147 0.000000 4 C 1.382903 2.154911 2.155121 0.000000 5 H 2.154801 3.101071 2.483697 1.099638 0.000000 6 H 2.154847 2.482438 3.101708 1.100229 1.858304 7 C 2.712337 3.402056 2.764593 3.047019 3.334096 8 H 3.439439 4.161207 3.147993 3.899665 3.998615 9 C 3.047070 3.877985 3.332848 2.710532 2.763903 10 H 3.896851 4.833410 3.993902 3.434927 3.143475 11 C 2.119616 2.392445 2.401231 2.897936 3.576092 12 H 2.367205 2.315448 3.039972 2.914151 3.799767 13 H 2.576598 2.603564 2.546946 3.680009 4.346699 14 C 2.898575 3.569504 3.575869 2.118310 2.401051 15 H 3.680246 4.378880 4.346456 2.575287 2.546656 16 H 2.918301 3.252339 3.802599 2.369718 3.042786 6 7 8 9 10 6 H 0.000000 7 C 3.876628 0.000000 8 H 4.834549 1.101801 0.000000 9 C 3.399210 1.397501 2.152292 0.000000 10 H 4.156491 2.152082 2.445731 1.101835 0.000000 11 C 3.567752 1.381815 2.151907 2.420758 3.397490 12 H 3.246616 2.168337 3.112406 2.761648 3.848113 13 H 4.377941 2.152561 2.476040 3.407839 4.282845 14 C 2.389403 2.421040 3.398229 1.381950 2.151884 15 H 2.600373 3.408504 4.284341 2.153179 2.476661 16 H 2.316068 2.761323 3.847494 2.167782 3.112095 11 12 13 14 15 11 C 0.000000 12 H 1.100732 0.000000 13 H 1.098863 1.852591 0.000000 14 C 2.827300 2.669852 3.915389 0.000000 15 H 3.915430 3.726110 4.995191 1.098889 0.000000 16 H 2.670528 2.093256 3.727110 1.100780 1.852233 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 -1.455710 0.692962 -0.252632 2 1 0 -2.001259 1.243288 0.528445 3 1 0 -1.298118 1.243172 -1.191527 4 6 0 -1.456172 -0.689940 -0.252036 5 1 0 -1.301163 -1.240523 -1.191203 6 1 0 -2.001026 -1.239149 0.530274 7 6 0 1.256415 0.697514 -0.286215 8 1 0 1.846837 1.221278 -1.055006 9 6 0 1.254115 -0.699985 -0.287028 10 1 0 1.839500 -1.224439 -1.059241 11 6 0 0.385091 1.413205 0.512529 12 1 0 0.088043 1.046159 1.506838 13 1 0 0.274950 2.497259 0.370412 14 6 0 0.381896 -1.414093 0.512391 15 1 0 0.268769 -2.497928 0.370753 16 1 0 0.089657 -1.047097 1.508196 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3780266 3.8581750 2.4547063 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 142.2059249141 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000183 -0.000074 -0.003864 Ang= -0.44 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) = 0.111655919091 A.U. after 11 cycles NFock= 10 Conv=0.28D-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 0.000054119 0.000090952 -0.000065986 2 1 0.000004249 0.000060510 -0.000014574 3 1 -0.000053059 -0.000055207 0.000076649 4 6 -0.000051498 -0.000010470 -0.000028131 5 1 0.000006500 -0.000013925 0.000023133 6 1 -0.000010247 -0.000063094 0.000056034 7 6 -0.000141009 0.000010712 -0.000118497 8 1 -0.000002538 -0.000040402 0.000053543 9 6 0.000018619 -0.000045219 0.000082717 10 1 -0.000004709 0.000034825 -0.000083954 11 6 0.000170591 -0.000108388 0.000098156 12 1 0.000009783 0.000084389 -0.000055198 13 1 0.000055271 -0.000020083 -0.000048305 14 6 -0.000060137 0.000080695 -0.000033092 15 1 -0.000016084 0.000014475 0.000029550 16 1 0.000020150 -0.000019771 0.000027957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170591 RMS 0.000061149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285679 RMS 0.000075473 Search for a saddle point. Step number 45 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.42537 0.00121 0.00608 0.01382 0.01867 Eigenvalues --- 0.02193 0.02884 0.03318 0.03819 0.04098 Eigenvalues --- 0.04845 0.05227 0.07463 0.08078 0.08534 Eigenvalues --- 0.09690 0.10224 0.10773 0.11793 0.12136 Eigenvalues --- 0.12314 0.12863 0.13751 0.16552 0.24409 Eigenvalues --- 0.29709 0.30669 0.30950 0.32677 0.32971 Eigenvalues --- 0.33143 0.34770 0.35021 0.36279 0.37335 Eigenvalues --- 0.48072 0.51874 0.59063 0.69398 0.82085 Eigenvalues --- 1.06244 2.01822 Eigenvectors required to have negative eigenvalues: A17 A20 D4 A19 R4 1 0.36192 0.33673 -0.30826 0.29294 0.25804 D1 R3 D17 D6 R13 1 0.25286 -0.23916 0.19968 -0.16887 -0.16131 RFO step: Lambda0=8.400601187D-09 Lambda=-6.70307086D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00227492 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07918 -0.00002 0.00000 0.00012 0.00012 2.07931 R2 2.07792 0.00000 0.00000 0.00006 0.00006 2.07798 R3 2.61331 0.00005 0.00000 -0.00005 -0.00005 2.61325 R4 4.86906 0.00012 0.00000 -0.00067 -0.00067 4.86840 R5 4.92002 -0.00009 0.00000 -0.00628 -0.00628 4.91374 R6 4.81303 0.00002 0.00000 0.00486 0.00486 4.81789 R7 2.07802 0.00001 0.00000 0.00001 0.00001 2.07803 R8 2.07913 0.00002 0.00000 -0.00003 -0.00003 2.07911 R9 2.08210 0.00000 0.00000 -0.00003 -0.00003 2.08207 R10 2.64089 0.00004 0.00000 0.00008 0.00008 2.64097 R11 2.61125 0.00012 0.00000 0.00032 0.00032 2.61157 R12 2.08217 -0.00001 0.00000 0.00000 0.00000 2.08216 R13 2.61151 -0.00004 0.00000 -0.00002 -0.00002 2.61149 R14 2.08008 -0.00001 0.00000 0.00005 0.00005 2.08013 R15 2.07655 0.00001 0.00000 -0.00021 -0.00021 2.07634 R16 2.07660 0.00002 0.00000 0.00001 0.00001 2.07661 R17 2.08017 0.00000 0.00000 -0.00002 -0.00002 2.08016 A1 2.01191 0.00006 0.00000 -0.00017 -0.00017 2.01174 A2 2.09406 -0.00005 0.00000 0.00056 0.00056 2.09462 A3 2.09531 -0.00006 0.00000 -0.00045 -0.00045 2.09486 A4 2.34673 0.00027 0.00000 0.00025 0.00025 2.34698 A5 2.09472 -0.00002 0.00000 0.00002 0.00002 2.09474 A6 2.09399 -0.00001 0.00000 0.00019 0.00019 2.09418 A7 2.01214 0.00001 0.00000 -0.00012 -0.00012 2.01202 A8 2.06672 -0.00013 0.00000 -0.00008 -0.00008 2.06664 A9 2.08866 -0.00015 0.00000 0.00016 0.00016 2.08882 A10 2.11441 0.00029 0.00000 -0.00021 -0.00021 2.11421 A11 2.06635 -0.00005 0.00000 0.00000 0.00000 2.06635 A12 2.11465 0.00015 0.00000 0.00020 0.00020 2.11486 A13 2.08838 -0.00009 0.00000 -0.00007 -0.00007 2.08830 A14 2.11719 -0.00003 0.00000 -0.00031 -0.00031 2.11688 A15 2.09370 -0.00002 0.00000 0.00071 0.00071 2.09442 A16 2.00285 0.00002 0.00000 -0.00041 -0.00041 2.00244 A17 0.93697 0.00012 0.00000 0.00003 0.00003 0.93700 A18 0.73787 0.00002 0.00000 0.00017 0.00017 0.73804 A19 1.16433 0.00008 0.00000 0.00142 0.00142 1.16575 A20 1.21905 0.00009 0.00000 -0.00112 -0.00113 1.21793 A21 2.09448 -0.00003 0.00000 -0.00006 -0.00006 2.09442 A22 2.11599 0.00002 0.00000 0.00014 0.00014 2.11613 A23 2.00215 0.00003 0.00000 0.00005 0.00005 2.00219 D1 2.69561 -0.00005 0.00000 -0.00182 -0.00182 2.69379 D2 -0.00137 0.00002 0.00000 -0.00203 -0.00203 -0.00340 D3 -0.00242 0.00004 0.00000 -0.00163 -0.00163 -0.00405 D4 -2.69940 0.00010 0.00000 -0.00184 -0.00184 -2.70124 D5 -1.75314 -0.00003 0.00000 -0.00559 -0.00559 -1.75873 D6 1.83306 0.00003 0.00000 -0.00580 -0.00580 1.82726 D7 -0.10837 0.00000 0.00000 0.00559 0.00559 -0.10278 D8 -0.00448 0.00006 0.00000 0.00137 0.00137 -0.00311 D9 -2.96762 0.00003 0.00000 0.00052 0.00052 -2.96710 D10 2.96137 0.00009 0.00000 0.00056 0.00056 2.96193 D11 -0.00177 0.00005 0.00000 -0.00029 -0.00029 -0.00206 D12 -2.71618 0.00004 0.00000 -0.00116 -0.00116 -2.71734 D13 0.01322 -0.00005 0.00000 -0.00127 -0.00127 0.01196 D14 0.60334 0.00001 0.00000 -0.00031 -0.00031 0.60302 D15 -2.95045 -0.00007 0.00000 -0.00042 -0.00042 -2.95087 D16 2.95218 0.00001 0.00000 -0.00074 -0.00074 2.95144 D17 -0.60493 0.00005 0.00000 -0.00040 -0.00040 -0.60532 D18 -0.00874 -0.00003 0.00000 -0.00160 -0.00160 -0.01035 D19 2.71733 0.00001 0.00000 -0.00126 -0.00126 2.71607 D20 1.88663 0.00004 0.00000 -0.00061 -0.00061 1.88602 D21 2.30701 0.00004 0.00000 -0.00129 -0.00129 2.30572 D22 1.51175 0.00005 0.00000 -0.00162 -0.00161 1.51013 D23 -1.64144 -0.00004 0.00000 -0.00071 -0.00071 -1.64215 D24 -1.22106 -0.00005 0.00000 -0.00139 -0.00139 -1.22245 D25 -2.01632 -0.00004 0.00000 -0.00172 -0.00172 -2.01804 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.006032 0.001800 NO RMS Displacement 0.002275 0.001200 NO Predicted change in Energy=-3.317844D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569672 -1.307818 1.271656 2 1 0 1.204531 -2.077559 0.807801 3 1 0 0.990046 -0.830921 2.168884 4 6 0 -0.799274 -1.330965 1.077254 5 1 0 -1.468437 -0.875805 1.821745 6 1 0 -1.253254 -2.117374 0.456016 7 6 0 0.661271 1.252634 0.384139 8 1 0 1.096038 2.076220 0.972880 9 6 0 -0.722902 1.230795 0.192525 10 1 0 -1.326584 2.036533 0.640173 11 6 0 1.448203 0.171743 0.034438 12 1 0 1.208113 -0.450706 -0.841107 13 1 0 2.498977 0.131246 0.353009 14 6 0 -1.351908 0.128963 -0.355263 15 1 0 -2.448118 0.055139 -0.334207 16 1 0 -0.864514 -0.478764 -1.132960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100322 0.000000 3 H 1.099619 1.858132 0.000000 4 C 1.382875 2.155283 2.154847 0.000000 5 H 2.154791 3.101138 2.483276 1.099644 0.000000 6 H 2.154927 2.483152 3.101817 1.100215 1.858228 7 C 2.711456 3.400707 2.763080 3.047718 3.336558 8 H 3.437738 4.158474 3.145335 3.900258 4.001445 9 C 3.046281 3.877985 3.330294 2.711308 2.765492 10 H 3.896055 4.833260 3.990743 3.436443 3.146100 11 C 2.119345 2.390989 2.402312 2.897714 3.577515 12 H 2.367703 2.316369 3.041737 2.912828 3.799396 13 H 2.576244 2.600240 2.549518 3.679817 4.348760 14 C 2.898910 3.571672 3.574555 2.118702 2.400520 15 H 3.680151 4.381145 4.344138 2.575304 2.544515 16 H 2.920000 3.256324 3.803364 2.369715 3.041816 6 7 8 9 10 6 H 0.000000 7 C 3.876535 0.000000 8 H 4.834517 1.101786 0.000000 9 C 3.400138 1.397543 2.152264 0.000000 10 H 4.158634 2.152120 2.445684 1.101833 0.000000 11 C 3.565901 1.381983 2.152145 2.420801 3.397617 12 H 3.243245 2.168324 3.112630 2.761278 3.847758 13 H 4.375630 2.153054 2.476974 3.408117 4.283398 14 C 2.390384 2.421207 3.398267 1.381938 2.151827 15 H 2.602300 3.408565 4.284191 2.153134 2.476526 16 H 2.315385 2.761765 3.847892 2.167846 3.111950 11 12 13 14 15 11 C 0.000000 12 H 1.100756 0.000000 13 H 1.098751 1.852271 0.000000 14 C 2.827423 2.669414 3.915478 0.000000 15 H 3.915458 3.725702 4.995178 1.098895 0.000000 16 H 2.671074 2.093262 3.727369 1.100772 1.852259 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 -1.454838 0.693266 -0.254082 2 1 0 -2.000220 1.246494 0.525152 3 1 0 -1.295913 1.240863 -1.194317 4 6 0 -1.457011 -0.689602 -0.250539 5 1 0 -1.303603 -1.242395 -1.188677 6 1 0 -2.001547 -1.236644 0.533488 7 6 0 1.256426 0.697694 -0.285945 8 1 0 1.846275 1.221738 -1.054964 9 6 0 1.254026 -0.699847 -0.287502 10 1 0 1.839797 -1.223933 -1.059670 11 6 0 0.384944 1.412866 0.513382 12 1 0 0.087894 1.044705 1.507305 13 1 0 0.274495 2.496982 0.372853 14 6 0 0.382107 -1.414554 0.511687 15 1 0 0.268553 -2.498191 0.368839 16 1 0 0.090337 -1.048556 1.507988 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3776255 3.8581727 2.4547159 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 142.2045571535 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 -0.000021 0.000078 Ang= -0.01 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) = 0.111655766171 A.U. after 11 cycles NFock= 10 Conv=0.51D-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 0.000117503 0.000039524 -0.000066917 2 1 -0.000060467 0.000060661 -0.000000765 3 1 -0.000031539 -0.000051431 0.000052643 4 6 -0.000066181 0.000015070 -0.000035238 5 1 0.000012959 -0.000008351 0.000025919 6 1 0.000001329 -0.000058945 0.000049099 7 6 -0.000088676 -0.000170894 -0.000130241 8 1 0.000018739 -0.000031668 0.000019800 9 6 0.000057569 -0.000014828 0.000031589 10 1 -0.000002835 0.000018844 -0.000044919 11 6 -0.000019770 0.000027328 0.000107679 12 1 -0.000001987 0.000081242 -0.000049638 13 1 0.000099828 0.000031826 0.000010338 14 6 -0.000050225 0.000058450 -0.000015391 15 1 -0.000014340 0.000023604 0.000007086 16 1 0.000028093 -0.000020432 0.000038957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170894 RMS 0.000056186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242036 RMS 0.000063215 Search for a saddle point. Step number 46 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.41842 0.00341 0.00610 0.01207 0.01527 Eigenvalues --- 0.02215 0.02913 0.03339 0.03897 0.04109 Eigenvalues --- 0.04777 0.05266 0.07485 0.08078 0.08667 Eigenvalues --- 0.09752 0.10321 0.10841 0.11802 0.12145 Eigenvalues --- 0.12312 0.12860 0.13766 0.16577 0.24308 Eigenvalues --- 0.29734 0.30717 0.30951 0.32837 0.33032 Eigenvalues --- 0.33149 0.34740 0.35023 0.36282 0.37333 Eigenvalues --- 0.47633 0.51910 0.59449 0.69589 0.82144 Eigenvalues --- 1.06550 1.97864 Eigenvectors required to have negative eigenvalues: A17 A20 A19 D4 D1 1 0.35663 0.32792 0.29372 -0.29302 0.27550 R4 R3 D17 D6 D25 1 0.25779 -0.24094 0.19206 -0.16422 0.16366 RFO step: Lambda0=9.465091017D-09 Lambda=-1.55789490D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00227402 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07931 -0.00007 0.00000 -0.00032 -0.00032 2.07899 R2 2.07798 0.00000 0.00000 -0.00008 -0.00008 2.07790 R3 2.61325 0.00005 0.00000 0.00006 0.00006 2.61331 R4 4.86840 0.00007 0.00000 0.00155 0.00155 4.86995 R5 4.91374 -0.00005 0.00000 0.00267 0.00267 4.91641 R6 4.81789 0.00001 0.00000 0.00079 0.00079 4.81868 R7 2.07803 0.00001 0.00000 0.00002 0.00002 2.07804 R8 2.07911 0.00001 0.00000 -0.00002 -0.00002 2.07909 R9 2.08207 -0.00001 0.00000 0.00006 0.00006 2.08213 R10 2.64097 -0.00002 0.00000 0.00002 0.00002 2.64099 R11 2.61157 -0.00010 0.00000 -0.00065 -0.00065 2.61092 R12 2.08216 0.00000 0.00000 -0.00002 -0.00002 2.08215 R13 2.61149 -0.00004 0.00000 -0.00019 -0.00019 2.61130 R14 2.08013 -0.00001 0.00000 0.00009 0.00009 2.08022 R15 2.07634 0.00008 0.00000 0.00024 0.00024 2.07658 R16 2.07661 0.00001 0.00000 0.00001 0.00001 2.07663 R17 2.08016 0.00000 0.00000 -0.00003 -0.00003 2.08013 A1 2.01174 0.00006 0.00000 0.00047 0.00047 2.01221 A2 2.09462 -0.00007 0.00000 -0.00058 -0.00058 2.09404 A3 2.09486 -0.00003 0.00000 0.00018 0.00018 2.09504 A4 2.34698 0.00019 0.00000 -0.00026 -0.00026 2.34673 A5 2.09474 -0.00003 0.00000 -0.00026 -0.00026 2.09448 A6 2.09418 -0.00002 0.00000 0.00005 0.00005 2.09423 A7 2.01202 0.00002 0.00000 0.00002 0.00002 2.01204 A8 2.06664 -0.00009 0.00000 0.00003 0.00003 2.06667 A9 2.08882 -0.00014 0.00000 -0.00040 -0.00040 2.08842 A10 2.11421 0.00024 0.00000 0.00028 0.00028 2.11449 A11 2.06635 -0.00004 0.00000 0.00014 0.00014 2.06649 A12 2.11486 0.00010 0.00000 -0.00013 -0.00013 2.11472 A13 2.08830 -0.00006 0.00000 0.00016 0.00016 2.08846 A14 2.11688 -0.00005 0.00000 -0.00052 -0.00052 2.11636 A15 2.09442 -0.00001 0.00000 0.00017 0.00017 2.09459 A16 2.00244 0.00002 0.00000 -0.00014 -0.00014 2.00230 A17 0.93700 0.00009 0.00000 -0.00065 -0.00065 0.93635 A18 0.73804 0.00001 0.00000 -0.00024 -0.00024 0.73780 A19 1.16575 0.00003 0.00000 -0.00184 -0.00184 1.16391 A20 1.21793 0.00009 0.00000 0.00018 0.00018 1.21811 A21 2.09442 -0.00002 0.00000 0.00000 0.00000 2.09442 A22 2.11613 0.00000 0.00000 0.00008 0.00008 2.11621 A23 2.00219 0.00003 0.00000 0.00016 0.00016 2.00235 D1 2.69379 -0.00004 0.00000 0.00383 0.00383 2.69762 D2 -0.00340 0.00002 0.00000 0.00430 0.00430 0.00090 D3 -0.00405 0.00003 0.00000 0.00354 0.00354 -0.00051 D4 -2.70124 0.00009 0.00000 0.00401 0.00401 -2.69723 D5 -1.75873 -0.00003 0.00000 0.00402 0.00402 -1.75471 D6 1.82726 0.00003 0.00000 0.00449 0.00449 1.83175 D7 -0.10278 -0.00006 0.00000 -0.00306 -0.00306 -0.10584 D8 -0.00311 0.00004 0.00000 0.00295 0.00295 -0.00016 D9 -2.96710 0.00001 0.00000 0.00187 0.00187 -2.96523 D10 2.96193 0.00008 0.00000 0.00238 0.00238 2.96431 D11 -0.00206 0.00006 0.00000 0.00130 0.00130 -0.00076 D12 -2.71734 0.00004 0.00000 -0.00077 -0.00077 -2.71810 D13 0.01196 -0.00003 0.00000 -0.00220 -0.00220 0.00975 D14 0.60302 0.00000 0.00000 -0.00024 -0.00024 0.60279 D15 -2.95087 -0.00008 0.00000 -0.00167 -0.00167 -2.95254 D16 2.95144 0.00002 0.00000 -0.00004 -0.00004 2.95140 D17 -0.60532 0.00005 0.00000 0.00066 0.00066 -0.60466 D18 -0.01035 0.00000 0.00000 -0.00114 -0.00114 -0.01148 D19 2.71607 0.00003 0.00000 -0.00043 -0.00043 2.71564 D20 1.88602 0.00003 0.00000 0.00151 0.00151 1.88753 D21 2.30572 0.00004 0.00000 0.00232 0.00232 2.30804 D22 1.51013 0.00006 0.00000 0.00245 0.00245 1.51259 D23 -1.64215 -0.00005 0.00000 0.00007 0.00007 -1.64208 D24 -1.22245 -0.00004 0.00000 0.00088 0.00088 -1.22157 D25 -2.01804 -0.00002 0.00000 0.00101 0.00101 -2.01702 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.007868 0.001800 NO RMS Displacement 0.002275 0.001200 NO Predicted change in Energy=-7.741644D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569940 -1.308789 1.270938 2 1 0 1.202988 -2.077696 0.803638 3 1 0 0.992063 -0.834817 2.168839 4 6 0 -0.799318 -1.330330 1.078330 5 1 0 -1.466716 -0.873736 1.823542 6 1 0 -1.255198 -2.116814 0.458597 7 6 0 0.660726 1.252698 0.384578 8 1 0 1.094875 2.075812 0.974493 9 6 0 -0.723271 1.230854 0.191635 10 1 0 -1.327298 2.037585 0.637005 11 6 0 1.448168 0.172433 0.035459 12 1 0 1.208608 -0.449643 -0.840556 13 1 0 2.499193 0.132742 0.353747 14 6 0 -1.351675 0.128584 -0.355709 15 1 0 -2.447913 0.054763 -0.335673 16 1 0 -0.863313 -0.480289 -1.131880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100153 0.000000 3 H 1.099575 1.858229 0.000000 4 C 1.382906 2.154818 2.154946 0.000000 5 H 2.154671 3.101136 2.483212 1.099654 0.000000 6 H 2.154978 2.482592 3.101392 1.100206 1.858241 7 C 2.712027 3.400174 2.766061 3.047139 3.334419 8 H 3.437871 4.158426 3.147824 3.898788 3.997807 9 C 3.047470 3.877051 3.334472 2.711397 2.764983 10 H 3.898666 4.833803 3.997080 3.437497 3.146918 11 C 2.119366 2.390250 2.402894 2.897770 3.576068 12 H 2.367368 2.313862 3.041662 2.913674 3.799293 13 H 2.577065 2.601650 2.549935 3.680458 4.347611 14 C 2.899073 3.569042 3.576954 2.118962 2.401461 15 H 3.680748 4.378868 4.347111 2.575996 2.546972 16 H 2.917903 3.250775 3.803006 2.368901 3.041942 6 7 8 9 10 6 H 0.000000 7 C 3.876836 0.000000 8 H 4.833953 1.101817 0.000000 9 C 3.400161 1.397552 2.152318 0.000000 10 H 4.158853 2.152210 2.445871 1.101825 0.000000 11 C 3.567617 1.381637 2.151616 2.420701 3.397626 12 H 3.246166 2.167739 3.112115 2.760733 3.847117 13 H 4.378007 2.152954 2.476480 3.408284 4.283771 14 C 2.390442 2.421037 3.398050 1.381839 2.151827 15 H 2.601764 3.408437 4.283984 2.153052 2.476583 16 H 2.315470 2.761446 3.847721 2.167790 3.111900 11 12 13 14 15 11 C 0.000000 12 H 1.100804 0.000000 13 H 1.098879 1.852334 0.000000 14 C 2.827376 2.669171 3.915677 0.000000 15 H 3.915486 3.725516 4.995521 1.098903 0.000000 16 H 2.670518 2.092526 3.726840 1.100756 1.852345 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 -1.457448 0.689439 -0.252707 2 1 0 -2.002410 1.238716 0.529373 3 1 0 -1.303067 1.239458 -1.192234 4 6 0 -1.454857 -0.693463 -0.251720 5 1 0 -1.298828 -1.243750 -1.190911 6 1 0 -1.998428 -1.243872 0.530605 7 6 0 1.254346 0.700838 -0.286353 8 1 0 1.841794 1.226238 -1.056327 9 6 0 1.256310 -0.696713 -0.286949 10 1 0 1.845170 -1.219630 -1.057545 11 6 0 0.381345 1.413992 0.512522 12 1 0 0.085942 1.045252 1.506775 13 1 0 0.268710 2.498047 0.372260 14 6 0 0.385924 -1.413381 0.511984 15 1 0 0.275739 -2.497468 0.369856 16 1 0 0.091655 -1.047266 1.507489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781385 3.8576225 2.4543719 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 142.2040185114 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000035 -0.000037 -0.001374 Ang= -0.16 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) = 0.111655207111 A.U. after 11 cycles NFock= 10 Conv=0.31D-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 -0.000090705 0.000028082 -0.000080740 2 1 0.000039898 -0.000061926 0.000028164 3 1 -0.000007042 0.000017189 0.000008508 4 6 0.000011504 -0.000020325 0.000111456 5 1 0.000000223 -0.000019764 0.000010488 6 1 -0.000001229 -0.000014053 0.000000571 7 6 -0.000151342 0.000084122 0.000067986 8 1 -0.000009101 0.000017282 -0.000011270 9 6 0.000014933 0.000035119 -0.000002112 10 1 -0.000003774 -0.000011761 0.000008506 11 6 0.000253148 -0.000142942 -0.000104106 12 1 0.000030089 0.000052974 -0.000043330 13 1 0.000000034 -0.000007822 0.000038962 14 6 -0.000098020 0.000050495 -0.000048517 15 1 -0.000003092 0.000012440 0.000006355 16 1 0.000014475 -0.000019110 0.000009079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253148 RMS 0.000063004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273860 RMS 0.000086385 Search for a saddle point. Step number 47 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.41147 0.00331 0.00596 0.01305 0.01567 Eigenvalues --- 0.02085 0.02834 0.03416 0.03749 0.04116 Eigenvalues --- 0.04707 0.05405 0.07486 0.08110 0.08731 Eigenvalues --- 0.09702 0.10304 0.10901 0.11802 0.12152 Eigenvalues --- 0.12323 0.12848 0.13778 0.16601 0.24091 Eigenvalues --- 0.29793 0.30735 0.30951 0.32844 0.33061 Eigenvalues --- 0.33165 0.34696 0.35023 0.36278 0.37334 Eigenvalues --- 0.46997 0.51993 0.59801 0.69833 0.82223 Eigenvalues --- 1.06952 1.94089 Eigenvectors required to have negative eigenvalues: A17 A20 D1 A19 D4 1 0.35266 0.32375 0.29234 0.29033 -0.28112 R4 R3 D17 R13 D12 1 0.25636 -0.24148 0.19054 -0.16393 -0.16164 RFO step: Lambda0=1.061974183D-07 Lambda=-5.19440083D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050864 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07899 0.00005 0.00000 0.00022 0.00022 2.07921 R2 2.07790 -0.00001 0.00000 0.00006 0.00006 2.07795 R3 2.61331 -0.00003 0.00000 -0.00003 -0.00003 2.61328 R4 4.86995 0.00017 0.00000 -0.00048 -0.00047 4.86947 R5 4.91641 -0.00002 0.00000 0.00082 0.00082 4.91723 R6 4.81868 -0.00003 0.00000 -0.00168 -0.00168 4.81700 R7 2.07804 0.00000 0.00000 -0.00001 -0.00001 2.07803 R8 2.07909 0.00001 0.00000 0.00000 0.00000 2.07909 R9 2.08213 0.00000 0.00000 0.00000 0.00000 2.08213 R10 2.64099 0.00008 0.00000 -0.00005 -0.00005 2.64094 R11 2.61092 0.00027 0.00000 0.00037 0.00037 2.61129 R12 2.08215 0.00000 0.00000 0.00001 0.00001 2.08216 R13 2.61130 0.00002 0.00000 0.00015 0.00015 2.61144 R14 2.08022 0.00000 0.00000 -0.00002 -0.00002 2.08019 R15 2.07658 -0.00001 0.00000 -0.00004 -0.00004 2.07654 R16 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07660 R17 2.08013 0.00001 0.00000 0.00001 0.00001 2.08014 A1 2.01221 0.00005 0.00000 -0.00025 -0.00025 2.01196 A2 2.09404 -0.00001 0.00000 0.00030 0.00030 2.09434 A3 2.09504 -0.00007 0.00000 -0.00027 -0.00027 2.09477 A4 2.34673 0.00027 0.00000 0.00036 0.00036 2.34709 A5 2.09448 0.00000 0.00000 0.00007 0.00007 2.09455 A6 2.09423 -0.00001 0.00000 0.00004 0.00004 2.09427 A7 2.01204 0.00000 0.00000 -0.00002 -0.00002 2.01203 A8 2.06667 -0.00013 0.00000 -0.00018 -0.00018 2.06649 A9 2.08842 -0.00011 0.00000 0.00014 0.00014 2.08856 A10 2.11449 0.00026 0.00000 0.00002 0.00002 2.11451 A11 2.06649 -0.00008 0.00000 -0.00004 -0.00004 2.06645 A12 2.11472 0.00017 0.00000 0.00015 0.00015 2.11487 A13 2.08846 -0.00009 0.00000 -0.00014 -0.00014 2.08832 A14 2.11636 0.00003 0.00000 0.00003 0.00003 2.11639 A15 2.09459 -0.00006 0.00000 -0.00002 -0.00002 2.09457 A16 2.00230 0.00000 0.00000 0.00002 0.00002 2.00232 A17 0.93635 0.00022 0.00000 0.00020 0.00020 0.93656 A18 0.73780 0.00002 0.00000 0.00004 0.00004 0.73784 A19 1.16391 0.00019 0.00000 0.00023 0.00023 1.16414 A20 1.21811 0.00017 0.00000 0.00032 0.00032 1.21843 A21 2.09442 -0.00002 0.00000 -0.00005 -0.00005 2.09437 A22 2.11621 0.00001 0.00000 0.00000 0.00000 2.11621 A23 2.00235 0.00001 0.00000 0.00003 0.00003 2.00238 D1 2.69762 -0.00006 0.00000 -0.00013 -0.00013 2.69749 D2 0.00090 -0.00004 0.00000 -0.00038 -0.00038 0.00052 D3 -0.00051 0.00000 0.00000 0.00050 0.00050 -0.00001 D4 -2.69723 0.00002 0.00000 0.00025 0.00025 -2.69698 D5 -1.75471 0.00001 0.00000 0.00151 0.00151 -1.75320 D6 1.83175 0.00003 0.00000 0.00126 0.00126 1.83301 D7 -0.10584 -0.00002 0.00000 -0.00109 -0.00109 -0.10694 D8 -0.00016 -0.00003 0.00000 0.00007 0.00007 -0.00009 D9 -2.96523 -0.00005 0.00000 0.00032 0.00032 -2.96491 D10 2.96431 0.00002 0.00000 -0.00006 -0.00006 2.96424 D11 -0.00076 0.00000 0.00000 0.00019 0.00019 -0.00058 D12 -2.71810 0.00002 0.00000 0.00024 0.00024 -2.71786 D13 0.00975 -0.00005 0.00000 0.00037 0.00037 0.01012 D14 0.60279 -0.00002 0.00000 0.00041 0.00041 0.60320 D15 -2.95254 -0.00010 0.00000 0.00053 0.00053 -2.95201 D16 2.95140 0.00001 0.00000 -0.00027 -0.00027 2.95113 D17 -0.60466 0.00003 0.00000 -0.00033 -0.00033 -0.60499 D18 -0.01148 -0.00001 0.00000 -0.00003 -0.00003 -0.01151 D19 2.71564 0.00001 0.00000 -0.00009 -0.00009 2.71555 D20 1.88753 0.00001 0.00000 -0.00044 -0.00044 1.88709 D21 2.30804 -0.00001 0.00000 -0.00048 -0.00048 2.30756 D22 1.51259 0.00002 0.00000 -0.00043 -0.00043 1.51216 D23 -1.64208 -0.00004 0.00000 -0.00032 -0.00032 -1.64240 D24 -1.22157 -0.00007 0.00000 -0.00036 -0.00036 -1.22193 D25 -2.01702 -0.00004 0.00000 -0.00031 -0.00031 -2.01733 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.001573 0.001800 YES RMS Displacement 0.000509 0.001200 YES Predicted change in Energy=-2.066269D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0996 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R4 R(1,13) 2.5771 -DE/DX = 0.0002 ! ! R5 R(2,13) 2.6017 -DE/DX = 0.0 ! ! R6 R(3,13) 2.5499 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0997 -DE/DX = 0.0 ! ! R8 R(4,6) 1.1002 -DE/DX = 0.0 ! ! R9 R(7,8) 1.1018 -DE/DX = 0.0 ! ! R10 R(7,9) 1.3976 -DE/DX = 0.0001 ! ! R11 R(7,11) 1.3816 -DE/DX = 0.0003 ! ! R12 R(9,10) 1.1018 -DE/DX = 0.0 ! ! R13 R(9,14) 1.3818 -DE/DX = 0.0 ! ! R14 R(11,12) 1.1008 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0989 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0989 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2911 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9797 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0367 -DE/DX = -0.0001 ! ! A4 A(4,1,13) 134.4574 -DE/DX = 0.0003 ! ! A5 A(1,4,5) 120.0049 -DE/DX = 0.0 ! ! A6 A(1,4,6) 119.9906 -DE/DX = 0.0 ! ! A7 A(5,4,6) 115.2814 -DE/DX = 0.0 ! ! A8 A(8,7,9) 118.4115 -DE/DX = -0.0001 ! ! A9 A(8,7,11) 119.6576 -DE/DX = -0.0001 ! ! A10 A(9,7,11) 121.1513 -DE/DX = 0.0003 ! ! A11 A(7,9,10) 118.4011 -DE/DX = -0.0001 ! ! A12 A(7,9,14) 121.1648 -DE/DX = 0.0002 ! ! A13 A(10,9,14) 119.6599 -DE/DX = -0.0001 ! ! A14 A(7,11,12) 121.2585 -DE/DX = 0.0 ! ! A15 A(7,11,13) 120.0109 -DE/DX = -0.0001 ! ! A16 A(12,11,13) 114.7232 -DE/DX = 0.0 ! ! A17 A(1,13,11) 53.649 -DE/DX = 0.0002 ! ! A18 A(2,13,3) 42.2727 -DE/DX = 0.0 ! ! A19 A(2,13,11) 66.6872 -DE/DX = 0.0002 ! ! A20 A(3,13,11) 69.7923 -DE/DX = 0.0002 ! ! A21 A(9,14,15) 120.0014 -DE/DX = 0.0 ! ! A22 A(9,14,16) 121.2499 -DE/DX = 0.0 ! ! A23 A(15,14,16) 114.7262 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 154.5624 -DE/DX = -0.0001 ! ! D2 D(2,1,4,6) 0.0515 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0291 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -154.5399 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -100.5376 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 104.9515 -DE/DX = 0.0 ! ! D7 D(4,1,13,11) -6.0643 -DE/DX = 0.0 ! ! D8 D(8,7,9,10) -0.0091 -DE/DX = 0.0 ! ! D9 D(8,7,9,14) -169.8952 -DE/DX = 0.0 ! ! D10 D(11,7,9,10) 169.8424 -DE/DX = 0.0 ! ! D11 D(11,7,9,14) -0.0437 -DE/DX = 0.0 ! ! D12 D(8,7,11,12) -155.7359 -DE/DX = 0.0 ! ! D13 D(8,7,11,13) 0.5588 -DE/DX = -0.0001 ! ! D14 D(9,7,11,12) 34.5372 -DE/DX = 0.0 ! ! D15 D(9,7,11,13) -169.1681 -DE/DX = -0.0001 ! ! D16 D(7,9,14,15) 169.1029 -DE/DX = 0.0 ! ! D17 D(7,9,14,16) -34.6446 -DE/DX = 0.0 ! ! D18 D(10,9,14,15) -0.6579 -DE/DX = 0.0 ! ! D19 D(10,9,14,16) 155.5947 -DE/DX = 0.0 ! ! D20 D(7,11,13,1) 108.1474 -DE/DX = 0.0 ! ! D21 D(7,11,13,2) 132.2407 -DE/DX = 0.0 ! ! D22 D(7,11,13,3) 86.6648 -DE/DX = 0.0 ! ! D23 D(12,11,13,1) -94.0842 -DE/DX = 0.0 ! ! D24 D(12,11,13,2) -69.991 -DE/DX = -0.0001 ! ! D25 D(12,11,13,3) -115.5668 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.569940 -1.308789 1.270938 2 1 0 1.202988 -2.077696 0.803638 3 1 0 0.992063 -0.834817 2.168839 4 6 0 -0.799318 -1.330330 1.078330 5 1 0 -1.466716 -0.873736 1.823542 6 1 0 -1.255198 -2.116814 0.458597 7 6 0 0.660726 1.252698 0.384578 8 1 0 1.094875 2.075812 0.974493 9 6 0 -0.723271 1.230854 0.191635 10 1 0 -1.327298 2.037585 0.637005 11 6 0 1.448168 0.172433 0.035459 12 1 0 1.208608 -0.449643 -0.840556 13 1 0 2.499193 0.132742 0.353747 14 6 0 -1.351675 0.128584 -0.355709 15 1 0 -2.447913 0.054763 -0.335673 16 1 0 -0.863313 -0.480289 -1.131880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100153 0.000000 3 H 1.099575 1.858229 0.000000 4 C 1.382906 2.154818 2.154946 0.000000 5 H 2.154671 3.101136 2.483212 1.099654 0.000000 6 H 2.154978 2.482592 3.101392 1.100206 1.858241 7 C 2.712027 3.400174 2.766061 3.047139 3.334419 8 H 3.437871 4.158426 3.147824 3.898788 3.997807 9 C 3.047470 3.877051 3.334472 2.711397 2.764983 10 H 3.898666 4.833803 3.997080 3.437497 3.146918 11 C 2.119366 2.390250 2.402894 2.897770 3.576068 12 H 2.367368 2.313862 3.041662 2.913674 3.799293 13 H 2.577065 2.601650 2.549935 3.680458 4.347611 14 C 2.899073 3.569042 3.576954 2.118962 2.401461 15 H 3.680748 4.378868 4.347111 2.575996 2.546972 16 H 2.917903 3.250775 3.803006 2.368901 3.041942 6 7 8 9 10 6 H 0.000000 7 C 3.876836 0.000000 8 H 4.833953 1.101817 0.000000 9 C 3.400161 1.397552 2.152318 0.000000 10 H 4.158853 2.152210 2.445871 1.101825 0.000000 11 C 3.567617 1.381637 2.151616 2.420701 3.397626 12 H 3.246166 2.167739 3.112115 2.760733 3.847117 13 H 4.378007 2.152954 2.476480 3.408284 4.283771 14 C 2.390442 2.421037 3.398050 1.381839 2.151827 15 H 2.601764 3.408437 4.283984 2.153052 2.476583 16 H 2.315470 2.761446 3.847721 2.167790 3.111900 11 12 13 14 15 11 C 0.000000 12 H 1.100804 0.000000 13 H 1.098879 1.852334 0.000000 14 C 2.827376 2.669171 3.915677 0.000000 15 H 3.915486 3.725516 4.995521 1.098903 0.000000 16 H 2.670518 2.092526 3.726840 1.100756 1.852345 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 -1.457448 0.689439 -0.252707 2 1 0 -2.002410 1.238716 0.529373 3 1 0 -1.303067 1.239458 -1.192234 4 6 0 -1.454857 -0.693463 -0.251720 5 1 0 -1.298828 -1.243750 -1.190911 6 1 0 -1.998428 -1.243872 0.530605 7 6 0 1.254346 0.700838 -0.286353 8 1 0 1.841794 1.226238 -1.056327 9 6 0 1.256310 -0.696713 -0.286949 10 1 0 1.845170 -1.219630 -1.057545 11 6 0 0.381345 1.413992 0.512522 12 1 0 0.085942 1.045252 1.506775 13 1 0 0.268710 2.498047 0.372260 14 6 0 0.385924 -1.413381 0.511984 15 1 0 0.275739 -2.497468 0.369856 16 1 0 0.091655 -1.047266 1.507489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781385 3.8576225 2.4543719 ********************************************************************** 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 -- -1.36486 -1.17085 -1.10550 -0.89139 -0.80930 Alpha occ. eigenvalues -- -0.68408 -0.61841 -0.58404 -0.53130 -0.51041 Alpha occ. eigenvalues -- -0.49725 -0.46891 -0.45570 -0.43862 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32397 Alpha virt. eigenvalues -- 0.02318 0.03377 0.10689 0.15319 0.15512 Alpha virt. eigenvalues -- 0.16101 0.16360 0.16854 0.16980 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19151 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21906 0.22259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212104 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895397 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891912 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212148 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892001 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895369 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165066 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878489 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165133 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878508 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169272 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890094 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897633 0.000000 0.000000 0.000000 14 C 0.000000 4.169156 0.000000 0.000000 15 H 0.000000 0.000000 0.897649 0.000000 16 H 0.000000 0.000000 0.000000 0.890070 Mulliken charges: 1 1 C -0.212104 2 H 0.104603 3 H 0.108088 4 C -0.212148 5 H 0.107999 6 H 0.104631 7 C -0.165066 8 H 0.121511 9 C -0.165133 10 H 0.121492 11 C -0.169272 12 H 0.109906 13 H 0.102367 14 C -0.169156 15 H 0.102351 16 H 0.109930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000587 4 C 0.000483 7 C -0.043556 9 C -0.043641 11 C 0.043002 14 C 0.043125 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5458 Y= -0.0014 Z= 0.1269 Tot= 0.5604 N-N= 1.422040185114D+02 E-N=-2.403748897192D+02 KE=-2.140114036311D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RAM1|ZDO|C6H10|KL1713|15-Oct-2015|0 ||# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=u ltrafine||DA_tsberny_once_semiam1_guess||0,1|C,0.5699398602,-1.3087886 895,1.2709375779|H,1.2029880937,-2.0776959554,0.8036378396|H,0.9920633 984,-0.8348167781,2.1688394369|C,-0.7993178138,-1.3303300141,1.0783301 45|H,-1.4667157533,-0.8737356721,1.8235419396|H,-1.2551984637,-2.11681 37926,0.4585968103|C,0.6607262657,1.2526984564,0.3845778886|H,1.094875 2629,2.0758116761,0.9744925232|C,-0.7232706152,1.2308543814,0.19163545 68|H,-1.3272983188,2.0375850229,0.6370048253|C,1.4481680282,0.17243342 75,0.0354585294|H,1.2086076082,-0.4496434299,-0.8405557862|H,2.4991925 461,0.1327422387,0.3537470903|C,-1.3516752509,0.1285842424,-0.35570936 03|H,-2.447912536,0.0547631776,-0.3356732223|H,-0.8633129818,-0.480288 7813,-1.1318795639||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116552|RM SD=3.068e-009|RMSF=6.300e-005|Dipole=-0.0004404,-0.2188992,0.0262619|P G=C01 [X(C6H10)]||@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 2 minutes 46.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:48:40 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.chk" ----------------------------- DA_tsberny_once_semiam1_guess ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5699398602,-1.3087886895,1.2709375779 H,0,1.2029880937,-2.0776959554,0.8036378396 H,0,0.9920633984,-0.8348167781,2.1688394369 C,0,-0.7993178138,-1.3303300141,1.078330145 H,0,-1.4667157533,-0.8737356721,1.8235419396 H,0,-1.2551984637,-2.1168137926,0.4585968103 C,0,0.6607262657,1.2526984564,0.3845778886 H,0,1.0948752629,2.0758116761,0.9744925232 C,0,-0.7232706152,1.2308543814,0.1916354568 H,0,-1.3272983188,2.0375850229,0.6370048253 C,0,1.4481680282,0.1724334275,0.0354585294 H,0,1.2086076082,-0.4496434299,-0.8405557862 H,0,2.4991925461,0.1327422387,0.3537470903 C,0,-1.3516752509,0.1285842424,-0.3557093603 H,0,-2.447912536,0.0547631776,-0.3356732223 H,0,-0.8633129818,-0.4802887813,-1.1318795639 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1002 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0996 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3829 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.5771 calculate D2E/DX2 analytically ! ! R5 R(2,13) 2.6017 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.5499 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0997 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.1002 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.1018 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.3976 calculate D2E/DX2 analytically ! ! R11 R(7,11) 1.3816 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1018 calculate D2E/DX2 analytically ! ! R13 R(9,14) 1.3818 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.1008 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0989 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1008 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2911 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9797 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0367 calculate D2E/DX2 analytically ! ! A4 A(4,1,13) 134.4574 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 120.0049 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 119.9906 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 115.2814 calculate D2E/DX2 analytically ! ! A8 A(8,7,9) 118.4115 calculate D2E/DX2 analytically ! ! A9 A(8,7,11) 119.6576 calculate D2E/DX2 analytically ! ! A10 A(9,7,11) 121.1513 calculate D2E/DX2 analytically ! ! A11 A(7,9,10) 118.4011 calculate D2E/DX2 analytically ! ! A12 A(7,9,14) 121.1648 calculate D2E/DX2 analytically ! ! A13 A(10,9,14) 119.6599 calculate D2E/DX2 analytically ! ! A14 A(7,11,12) 121.2585 calculate D2E/DX2 analytically ! ! A15 A(7,11,13) 120.0109 calculate D2E/DX2 analytically ! ! A16 A(12,11,13) 114.7232 calculate D2E/DX2 analytically ! ! A17 A(1,13,11) 53.649 calculate D2E/DX2 analytically ! ! A18 A(2,13,3) 42.2727 calculate D2E/DX2 analytically ! ! A19 A(2,13,11) 66.6872 calculate D2E/DX2 analytically ! ! A20 A(3,13,11) 69.7923 calculate D2E/DX2 analytically ! ! A21 A(9,14,15) 120.0014 calculate D2E/DX2 analytically ! ! A22 A(9,14,16) 121.2499 calculate D2E/DX2 analytically ! ! A23 A(15,14,16) 114.7262 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 154.5624 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0515 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0291 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -154.5399 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) -100.5376 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) 104.9515 calculate D2E/DX2 analytically ! ! D7 D(4,1,13,11) -6.0643 calculate D2E/DX2 analytically ! ! D8 D(8,7,9,10) -0.0091 calculate D2E/DX2 analytically ! ! D9 D(8,7,9,14) -169.8952 calculate D2E/DX2 analytically ! ! D10 D(11,7,9,10) 169.8424 calculate D2E/DX2 analytically ! ! D11 D(11,7,9,14) -0.0437 calculate D2E/DX2 analytically ! ! D12 D(8,7,11,12) -155.7359 calculate D2E/DX2 analytically ! ! D13 D(8,7,11,13) 0.5588 calculate D2E/DX2 analytically ! ! D14 D(9,7,11,12) 34.5372 calculate D2E/DX2 analytically ! ! D15 D(9,7,11,13) -169.1681 calculate D2E/DX2 analytically ! ! D16 D(7,9,14,15) 169.1029 calculate D2E/DX2 analytically ! ! D17 D(7,9,14,16) -34.6446 calculate D2E/DX2 analytically ! ! D18 D(10,9,14,15) -0.6579 calculate D2E/DX2 analytically ! ! D19 D(10,9,14,16) 155.5947 calculate D2E/DX2 analytically ! ! D20 D(7,11,13,1) 108.1474 calculate D2E/DX2 analytically ! ! D21 D(7,11,13,2) 132.2407 calculate D2E/DX2 analytically ! ! D22 D(7,11,13,3) 86.6648 calculate D2E/DX2 analytically ! ! D23 D(12,11,13,1) -94.0842 calculate D2E/DX2 analytically ! ! D24 D(12,11,13,2) -69.991 calculate D2E/DX2 analytically ! ! D25 D(12,11,13,3) -115.5668 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 0.569940 -1.308789 1.270938 2 1 0 1.202988 -2.077696 0.803638 3 1 0 0.992063 -0.834817 2.168839 4 6 0 -0.799318 -1.330330 1.078330 5 1 0 -1.466716 -0.873736 1.823542 6 1 0 -1.255198 -2.116814 0.458597 7 6 0 0.660726 1.252698 0.384578 8 1 0 1.094875 2.075812 0.974493 9 6 0 -0.723271 1.230854 0.191635 10 1 0 -1.327298 2.037585 0.637005 11 6 0 1.448168 0.172433 0.035459 12 1 0 1.208608 -0.449643 -0.840556 13 1 0 2.499193 0.132742 0.353747 14 6 0 -1.351675 0.128584 -0.355709 15 1 0 -2.447913 0.054763 -0.335673 16 1 0 -0.863313 -0.480289 -1.131880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100153 0.000000 3 H 1.099575 1.858229 0.000000 4 C 1.382906 2.154818 2.154946 0.000000 5 H 2.154671 3.101136 2.483212 1.099654 0.000000 6 H 2.154978 2.482592 3.101392 1.100206 1.858241 7 C 2.712027 3.400174 2.766061 3.047139 3.334419 8 H 3.437871 4.158426 3.147824 3.898788 3.997807 9 C 3.047470 3.877051 3.334472 2.711397 2.764983 10 H 3.898666 4.833803 3.997080 3.437497 3.146918 11 C 2.119366 2.390250 2.402894 2.897770 3.576068 12 H 2.367368 2.313862 3.041662 2.913674 3.799293 13 H 2.577065 2.601650 2.549935 3.680458 4.347611 14 C 2.899073 3.569042 3.576954 2.118962 2.401461 15 H 3.680748 4.378868 4.347111 2.575996 2.546972 16 H 2.917903 3.250775 3.803006 2.368901 3.041942 6 7 8 9 10 6 H 0.000000 7 C 3.876836 0.000000 8 H 4.833953 1.101817 0.000000 9 C 3.400161 1.397552 2.152318 0.000000 10 H 4.158853 2.152210 2.445871 1.101825 0.000000 11 C 3.567617 1.381637 2.151616 2.420701 3.397626 12 H 3.246166 2.167739 3.112115 2.760733 3.847117 13 H 4.378007 2.152954 2.476480 3.408284 4.283771 14 C 2.390442 2.421037 3.398050 1.381839 2.151827 15 H 2.601764 3.408437 4.283984 2.153052 2.476583 16 H 2.315470 2.761446 3.847721 2.167790 3.111900 11 12 13 14 15 11 C 0.000000 12 H 1.100804 0.000000 13 H 1.098879 1.852334 0.000000 14 C 2.827376 2.669171 3.915677 0.000000 15 H 3.915486 3.725516 4.995521 1.098903 0.000000 16 H 2.670518 2.092526 3.726840 1.100756 1.852345 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 -1.457448 0.689439 -0.252707 2 1 0 -2.002410 1.238716 0.529373 3 1 0 -1.303067 1.239458 -1.192234 4 6 0 -1.454857 -0.693463 -0.251720 5 1 0 -1.298828 -1.243750 -1.190911 6 1 0 -1.998428 -1.243872 0.530605 7 6 0 1.254346 0.700838 -0.286353 8 1 0 1.841794 1.226238 -1.056327 9 6 0 1.256310 -0.696713 -0.286949 10 1 0 1.845170 -1.219630 -1.057545 11 6 0 0.381345 1.413992 0.512522 12 1 0 0.085942 1.045252 1.506775 13 1 0 0.268710 2.498047 0.372260 14 6 0 0.385924 -1.413381 0.511984 15 1 0 0.275739 -2.497468 0.369856 16 1 0 0.091655 -1.047266 1.507489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3781385 3.8576225 2.4543719 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 142.2040185114 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: "\\icnas2.cc.ic.ac.uk\kl1713\Desktop\Third year transition state\exercise 1\Cis butadiene\part ii\part ii ts guess\DA_tsberny_once_semiam1_guess.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) = 0.111655207111 A.U. after 2 cycles NFock= 1 Conv=0.60D-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=5.78D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.58D-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=9.14D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.47D-07 Max=2.01D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=4.80D-08 Max=3.74D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.46D-09 Max=4.93D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.70 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 -- -1.36486 -1.17085 -1.10550 -0.89139 -0.80930 Alpha occ. eigenvalues -- -0.68408 -0.61841 -0.58404 -0.53130 -0.51041 Alpha occ. eigenvalues -- -0.49725 -0.46891 -0.45570 -0.43862 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32397 Alpha virt. eigenvalues -- 0.02318 0.03377 0.10689 0.15319 0.15512 Alpha virt. eigenvalues -- 0.16101 0.16360 0.16854 0.16980 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19151 0.20523 0.20547 0.20735 Alpha virt. eigenvalues -- 0.21906 0.22259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212104 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.895397 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891912 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212148 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.892001 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895369 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.165066 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878489 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.165133 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878508 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.169272 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890094 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.897633 0.000000 0.000000 0.000000 14 C 0.000000 4.169156 0.000000 0.000000 15 H 0.000000 0.000000 0.897649 0.000000 16 H 0.000000 0.000000 0.000000 0.890070 Mulliken charges: 1 1 C -0.212104 2 H 0.104603 3 H 0.108088 4 C -0.212148 5 H 0.107999 6 H 0.104631 7 C -0.165066 8 H 0.121511 9 C -0.165133 10 H 0.121492 11 C -0.169272 12 H 0.109906 13 H 0.102367 14 C -0.169156 15 H 0.102351 16 H 0.109930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000587 4 C 0.000483 7 C -0.043556 9 C -0.043641 11 C 0.043002 14 C 0.043125 APT charges: 1 1 C -0.129127 2 H 0.064643 3 H 0.052596 4 C -0.129231 5 H 0.052458 6 H 0.064631 7 C -0.168860 8 H 0.101619 9 C -0.169009 10 H 0.101586 11 C -0.032953 12 H 0.044842 13 H 0.067341 14 C -0.032798 15 H 0.067298 16 H 0.044926 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011888 4 C -0.012143 7 C -0.067241 9 C -0.067423 11 C 0.079230 14 C 0.079426 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5458 Y= -0.0014 Z= 0.1269 Tot= 0.5604 N-N= 1.422040185114D+02 E-N=-2.403748897204D+02 KE=-2.140114036289D+01 Exact polarizability: 66.761 -0.020 74.336 -8.401 -0.013 41.017 Approx polarizability: 55.351 -0.024 63.242 -7.310 -0.014 28.358 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 --- -955.9144 -8.5324 -7.4403 -5.0384 -0.0032 0.0059 Low frequencies --- 0.0248 146.9905 246.5595 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3310756 1.4048058 1.2381812 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 -- -955.9144 146.9904 246.5595 Red. masses -- 6.2276 1.9526 4.8542 Frc consts -- 3.3528 0.0249 0.1739 IR Inten -- 5.6485 0.2688 0.3402 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 0.13 0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 2 1 -0.21 -0.06 -0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 3 1 -0.22 -0.06 -0.09 -0.21 0.23 0.29 -0.20 0.27 0.02 4 6 0.29 -0.13 0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 5 1 -0.22 0.06 -0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 6 1 -0.21 0.06 -0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 7 6 0.03 -0.09 -0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 8 1 0.11 0.05 0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 9 6 0.03 0.09 -0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 10 1 0.12 -0.05 0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 11 6 -0.31 -0.09 -0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 12 1 0.27 0.08 0.16 0.10 0.12 -0.02 -0.07 -0.14 -0.02 13 1 -0.08 -0.05 -0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 14 6 -0.31 0.09 -0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 15 1 -0.08 0.05 -0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 16 1 0.27 -0.08 0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 4 5 6 A A A Frequencies -- 272.2554 390.2659 422.0427 Red. masses -- 2.8251 2.8271 2.0652 Frc consts -- 0.1234 0.2537 0.2167 IR Inten -- 0.4642 0.0438 2.4922 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.07 0.09 0.00 0.02 -0.12 0.02 -0.02 2 1 -0.03 -0.01 0.14 0.07 -0.01 0.01 -0.17 -0.04 -0.02 3 1 -0.25 0.00 0.06 0.05 -0.01 0.00 -0.20 0.05 -0.02 4 6 -0.13 0.00 0.07 0.09 0.00 0.02 0.12 0.02 0.02 5 1 -0.25 0.00 0.06 0.05 0.01 0.00 0.20 0.05 0.02 6 1 -0.03 0.01 0.14 0.07 0.01 0.01 0.17 -0.04 0.02 7 6 0.17 0.00 0.08 -0.10 0.00 0.06 0.11 -0.03 0.12 8 1 0.38 -0.02 0.23 -0.11 -0.12 -0.04 0.39 0.01 0.35 9 6 0.17 0.00 0.08 -0.10 0.00 0.06 -0.11 -0.03 -0.12 10 1 0.38 0.02 0.23 -0.11 0.12 -0.04 -0.39 0.00 -0.35 11 6 -0.03 0.03 -0.16 0.01 0.24 -0.05 -0.04 0.00 -0.05 12 1 -0.12 0.12 -0.14 -0.02 0.47 0.02 -0.28 0.02 -0.12 13 1 -0.05 0.01 -0.29 0.08 0.21 -0.33 0.09 0.01 -0.07 14 6 -0.03 -0.03 -0.16 0.01 -0.24 -0.05 0.04 0.00 0.05 15 1 -0.05 -0.01 -0.29 0.08 -0.21 -0.33 -0.09 0.01 0.07 16 1 -0.12 -0.12 -0.14 -0.01 -0.47 0.02 0.28 0.02 0.12 7 8 9 A A A Frequencies -- 506.0347 629.7410 685.4042 Red. masses -- 3.5552 2.0822 1.0990 Frc consts -- 0.5364 0.4865 0.3042 IR Inten -- 0.8442 0.5514 1.2844 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 -0.04 0.11 0.01 0.00 0.01 -0.02 0.00 0.05 2 1 0.24 -0.03 0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 3 1 0.24 -0.02 0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 4 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 5 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 0.48 0.11 0.06 6 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 -0.38 -0.12 -0.29 7 6 0.07 0.02 0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 8 1 0.25 0.07 0.25 0.24 0.03 -0.06 0.03 0.00 0.00 9 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 10 1 -0.25 0.06 -0.25 -0.24 0.03 0.06 0.03 0.00 0.00 11 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 -0.01 12 1 -0.02 0.18 0.02 0.09 -0.48 -0.19 -0.01 0.03 -0.01 13 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 14 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 -0.01 15 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 16 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 10 11 12 A A A Frequencies -- 729.5729 816.8187 876.1769 Red. masses -- 1.1434 1.2527 1.0229 Frc consts -- 0.3586 0.4924 0.4627 IR Inten -- 20.3315 0.3648 0.3629 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.03 0.01 -0.02 -0.01 0.00 0.02 2 1 0.00 -0.02 0.02 -0.04 0.03 -0.04 0.23 0.42 -0.13 3 1 -0.01 0.01 0.02 -0.04 -0.02 -0.03 -0.09 -0.42 -0.26 4 6 0.02 0.00 0.02 0.04 0.01 0.02 -0.01 0.00 0.02 5 1 -0.01 -0.01 0.02 0.04 -0.02 0.04 -0.09 0.42 -0.26 6 1 0.00 0.02 0.02 0.04 0.03 0.04 0.23 -0.42 -0.13 7 6 -0.05 0.00 -0.04 0.07 0.02 0.03 -0.01 0.00 0.00 8 1 0.31 0.03 0.26 -0.04 0.01 -0.07 0.03 0.00 0.03 9 6 -0.05 0.00 -0.04 -0.07 0.02 -0.02 -0.01 0.00 0.00 10 1 0.31 -0.03 0.26 0.04 0.01 0.07 0.03 0.00 0.03 11 6 0.00 0.03 -0.02 0.02 -0.04 0.03 0.00 0.00 0.00 12 1 -0.25 -0.14 -0.15 0.35 0.12 0.18 0.04 -0.01 0.01 13 1 0.35 0.11 0.30 -0.44 -0.13 -0.30 0.01 0.00 0.02 14 6 0.00 -0.03 -0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 15 1 0.35 -0.11 0.30 0.44 -0.13 0.30 0.01 0.00 0.02 16 1 -0.25 0.14 -0.15 -0.36 0.12 -0.18 0.03 0.01 0.01 13 14 15 A A A Frequencies -- 916.5617 923.3315 938.5282 Red. masses -- 1.2131 1.1540 1.0717 Frc consts -- 0.6004 0.5797 0.5562 IR Inten -- 1.9360 29.5480 0.9450 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 -0.03 0.00 -0.01 -0.01 -0.02 0.00 0.05 2 1 -0.28 -0.05 -0.13 0.07 -0.01 0.04 -0.42 -0.03 -0.23 3 1 -0.28 0.00 -0.09 0.09 0.04 0.03 0.49 0.04 0.14 4 6 -0.05 -0.04 -0.03 0.00 0.01 -0.01 0.02 0.00 -0.05 5 1 -0.27 0.00 -0.09 0.08 -0.04 0.03 -0.49 0.04 -0.15 6 1 -0.29 0.05 -0.14 0.08 0.01 0.04 0.42 -0.03 0.22 7 6 0.01 -0.03 -0.02 -0.05 0.01 -0.05 0.01 0.00 -0.01 8 1 0.07 0.02 0.06 0.38 0.05 0.32 0.01 -0.02 -0.03 9 6 0.01 0.03 -0.02 -0.05 -0.01 -0.05 -0.01 0.00 0.01 10 1 0.07 -0.02 0.06 0.38 -0.05 0.32 -0.01 -0.02 0.03 11 6 0.03 0.01 0.04 0.02 0.01 0.03 0.00 0.00 -0.01 12 1 0.33 0.20 0.20 0.25 0.01 0.10 -0.05 0.00 -0.02 13 1 0.32 0.05 0.02 -0.37 -0.05 -0.13 -0.01 -0.01 -0.03 14 6 0.03 -0.01 0.04 0.02 -0.01 0.03 0.00 0.00 0.01 15 1 0.33 -0.05 0.02 -0.36 0.05 -0.13 0.02 -0.01 0.03 16 1 0.33 -0.20 0.19 0.26 -0.01 0.10 0.06 0.00 0.03 16 17 18 A A A Frequencies -- 984.3689 992.6215 1046.5018 Red. masses -- 1.4586 1.2838 1.0830 Frc consts -- 0.8327 0.7452 0.6988 IR Inten -- 4.6379 2.4544 1.3719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 2 1 0.01 0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.18 3 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 4 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 5 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.10 6 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.06 -0.17 7 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 8 1 0.49 0.05 0.42 -0.01 -0.13 -0.12 -0.05 0.02 -0.01 9 6 0.11 -0.02 0.08 0.03 -0.03 0.03 0.01 0.00 0.00 10 1 -0.48 0.04 -0.42 -0.02 0.13 -0.13 0.04 0.02 0.01 11 6 0.02 0.01 0.03 -0.01 0.09 -0.04 0.03 0.00 0.01 12 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 13 1 -0.15 -0.02 -0.06 -0.27 0.11 0.42 -0.27 -0.06 -0.16 14 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 15 1 0.16 -0.02 0.05 -0.26 -0.11 0.42 0.27 -0.06 0.16 16 1 -0.17 0.01 -0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 19 20 21 A A A Frequencies -- 1088.5166 1100.6681 1101.1479 Red. masses -- 1.5749 1.2100 1.3558 Frc consts -- 1.0994 0.8636 0.9686 IR Inten -- 0.1051 34.5484 0.8324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.01 -0.05 -0.01 -0.02 0.07 0.01 0.02 2 1 0.12 0.04 0.06 0.34 0.10 0.17 -0.22 -0.08 -0.11 3 1 0.20 0.01 0.04 0.39 0.11 0.12 -0.24 -0.02 -0.06 4 6 0.04 -0.01 0.01 -0.03 0.00 -0.02 -0.08 0.02 -0.03 5 1 -0.19 0.01 -0.04 0.31 -0.10 0.10 0.36 -0.06 0.09 6 1 -0.12 0.04 -0.06 0.27 -0.08 0.13 0.32 -0.11 0.15 7 6 -0.01 -0.06 0.08 0.00 -0.01 0.02 -0.02 -0.04 0.02 8 1 -0.01 -0.21 -0.02 -0.01 -0.03 0.00 0.00 -0.14 -0.04 9 6 0.02 -0.06 -0.08 0.00 0.02 0.03 0.02 -0.03 -0.01 10 1 0.01 -0.21 0.02 -0.01 0.07 -0.01 0.00 -0.13 0.04 11 6 -0.04 0.09 -0.05 -0.07 -0.03 -0.05 0.04 0.06 0.02 12 1 0.37 -0.22 -0.02 0.37 0.08 0.13 -0.19 -0.18 -0.13 13 1 -0.21 0.11 0.36 0.32 0.04 0.12 -0.34 0.01 0.03 14 6 0.04 0.09 0.05 -0.05 0.01 -0.04 -0.06 0.06 -0.03 15 1 0.21 0.11 -0.36 0.21 -0.04 0.12 0.42 0.00 0.01 16 1 -0.37 -0.22 0.02 0.30 -0.02 0.08 0.29 -0.19 0.16 22 23 24 A A A Frequencies -- 1170.5916 1208.2811 1267.9888 Red. masses -- 1.4781 1.1957 1.1694 Frc consts -- 1.1933 1.0285 1.1077 IR Inten -- 0.0809 0.2410 0.4104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 2 1 0.12 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 3 1 -0.03 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 6 1 -0.13 0.47 0.10 0.04 -0.01 0.02 0.05 -0.02 0.02 7 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 8 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.26 0.56 0.22 9 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 10 1 0.01 0.00 0.00 -0.22 -0.62 0.16 0.26 0.56 -0.22 11 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 12 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.17 -0.10 13 1 -0.02 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 14 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 15 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 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 -- 1353.7993 1371.1183 1393.1456 Red. masses -- 1.1931 1.2535 1.1027 Frc consts -- 1.2883 1.3884 1.2609 IR Inten -- 0.0203 0.4098 0.7537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 2 1 0.08 0.39 -0.16 0.02 -0.25 0.17 -0.02 -0.18 0.12 3 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 0.07 -0.17 -0.10 4 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 5 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 -0.07 -0.17 0.10 6 1 0.08 -0.39 -0.16 0.02 0.25 0.17 0.02 -0.18 -0.12 7 6 0.04 0.02 -0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 8 1 0.09 -0.12 -0.10 0.15 -0.18 -0.14 0.03 -0.12 -0.03 9 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 10 1 0.09 0.12 -0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 11 6 -0.02 0.02 0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 12 1 -0.16 0.19 0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 13 1 -0.10 0.03 0.11 -0.08 0.04 0.22 0.21 -0.02 -0.40 14 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 15 1 -0.10 -0.03 0.11 -0.08 -0.04 0.23 -0.21 -0.03 0.40 16 1 -0.16 -0.19 0.06 -0.15 -0.37 0.14 -0.13 -0.40 0.09 28 29 30 A A A Frequencies -- 1395.5696 1484.4361 1540.6048 Red. masses -- 1.1156 1.8384 3.7981 Frc consts -- 1.2801 2.3868 5.3113 IR Inten -- 0.2729 0.9770 3.6751 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.02 -0.05 0.01 -0.06 0.28 -0.02 2 1 0.03 0.35 -0.26 -0.05 0.04 -0.10 0.08 -0.11 0.33 3 1 -0.16 0.37 0.21 -0.08 0.04 0.04 0.28 -0.12 -0.18 4 6 -0.01 -0.06 0.00 0.02 0.05 0.01 -0.06 -0.28 -0.02 5 1 0.16 0.37 -0.21 -0.08 -0.04 0.04 0.28 0.12 -0.18 6 1 -0.03 0.36 0.26 -0.05 -0.04 -0.10 0.08 0.11 0.33 7 6 -0.01 0.01 0.02 -0.06 -0.07 0.05 0.01 -0.20 -0.01 8 1 0.02 -0.06 -0.02 -0.09 0.07 0.12 -0.12 0.05 0.06 9 6 0.01 0.02 -0.02 -0.06 0.07 0.05 0.01 0.20 -0.01 10 1 -0.02 -0.07 0.02 -0.09 -0.07 0.12 -0.12 -0.05 0.05 11 6 -0.01 0.01 0.01 0.08 -0.08 -0.11 0.06 0.04 0.01 12 1 0.08 -0.19 -0.04 -0.03 0.42 0.07 -0.19 -0.02 -0.08 13 1 0.10 -0.01 -0.18 -0.20 -0.03 0.43 -0.21 0.00 0.09 14 6 0.01 0.01 -0.01 0.08 0.08 -0.11 0.06 -0.04 0.01 15 1 -0.10 -0.01 0.18 -0.20 0.03 0.43 -0.21 0.00 0.09 16 1 -0.08 -0.18 0.04 -0.02 -0.42 0.07 -0.19 0.02 -0.08 31 32 33 A A A Frequencies -- 1690.1131 1720.3967 3144.8638 Red. masses -- 6.6556 8.8643 1.0978 Frc consts -- 11.2013 15.4580 6.3968 IR Inten -- 3.8838 0.0625 0.0061 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.02 0.31 0.01 0.02 0.00 -0.06 2 1 -0.05 -0.02 -0.02 -0.13 -0.03 0.14 -0.24 0.26 0.34 3 1 -0.01 -0.01 -0.01 0.03 -0.03 -0.19 -0.06 -0.23 0.37 4 6 -0.01 0.01 -0.01 0.02 -0.31 0.01 -0.02 0.00 0.06 5 1 0.01 -0.01 0.01 0.03 0.03 -0.18 0.06 -0.24 -0.38 6 1 0.05 -0.03 0.02 -0.13 0.03 0.14 0.24 0.26 -0.34 7 6 -0.23 0.20 0.22 -0.13 0.43 0.12 0.00 0.00 0.00 8 1 0.05 -0.36 0.01 0.07 -0.01 0.01 -0.05 -0.05 0.07 9 6 0.23 0.21 -0.22 -0.13 -0.43 0.12 0.00 0.00 0.00 10 1 -0.05 -0.36 -0.01 0.07 0.00 0.01 0.05 -0.05 -0.07 11 6 0.20 -0.19 -0.20 0.10 -0.15 -0.12 0.00 -0.01 0.01 12 1 0.06 0.21 -0.09 0.12 0.18 0.01 0.06 0.06 -0.18 13 1 -0.04 -0.16 0.16 0.08 -0.11 -0.03 -0.01 0.09 -0.01 14 6 -0.20 -0.19 0.20 0.09 0.15 -0.12 0.00 -0.01 -0.01 15 1 0.04 -0.16 -0.16 0.08 0.10 -0.03 0.01 0.09 0.01 16 1 -0.07 0.21 0.09 0.12 -0.17 0.01 -0.05 0.06 0.17 34 35 36 A A A Frequencies -- 3149.0812 3150.6342 3174.4505 Red. masses -- 1.0938 1.0917 1.1087 Frc consts -- 6.3908 6.3846 6.5825 IR Inten -- 3.0071 0.7550 7.6109 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 -0.01 -0.06 2 1 -0.02 0.02 0.03 -0.09 0.09 0.12 -0.28 0.30 0.40 3 1 0.00 -0.01 0.01 -0.02 -0.08 0.13 -0.05 -0.22 0.33 4 6 0.00 0.00 -0.01 -0.01 0.00 0.02 0.03 0.01 -0.06 5 1 -0.01 0.02 0.03 0.02 -0.08 -0.13 -0.05 0.22 0.33 6 1 -0.03 -0.03 0.04 0.08 0.09 -0.12 -0.28 -0.30 0.40 7 6 0.01 0.01 -0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 8 1 -0.15 -0.13 0.19 0.18 0.16 -0.23 0.04 0.04 -0.05 9 6 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 10 1 -0.13 0.12 0.16 -0.19 0.17 0.25 0.03 -0.03 -0.04 11 6 -0.01 -0.04 0.05 0.01 0.03 -0.04 0.00 0.00 0.00 12 1 0.17 0.19 -0.55 -0.13 -0.15 0.42 0.00 0.00 0.01 13 1 -0.04 0.32 -0.02 0.03 -0.26 0.02 0.01 -0.05 0.01 14 6 -0.01 0.04 0.04 -0.01 0.04 0.04 0.00 0.00 0.00 15 1 -0.04 -0.29 -0.02 -0.04 -0.29 -0.02 0.01 0.05 0.01 16 1 0.15 -0.17 -0.50 0.15 -0.16 -0.48 0.00 0.00 0.02 37 38 39 A A A Frequencies -- 3174.6871 3183.5822 3187.3895 Red. masses -- 1.0849 1.0858 1.0506 Frc consts -- 6.4425 6.4837 6.2886 IR Inten -- 12.4209 42.2903 18.3183 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 2 1 -0.01 0.01 0.01 0.05 -0.05 -0.07 0.19 -0.18 -0.28 3 1 0.00 -0.02 0.03 -0.01 -0.02 0.04 -0.08 -0.27 0.48 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 5 1 0.00 -0.01 -0.02 -0.01 0.02 0.04 -0.09 0.28 0.50 6 1 0.00 0.00 0.00 0.05 0.05 -0.07 0.20 0.19 -0.30 7 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 8 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 -0.04 -0.04 0.06 9 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 10 1 0.33 -0.29 -0.43 0.35 -0.31 -0.45 -0.04 0.04 0.06 11 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 12 1 -0.08 -0.08 0.25 0.07 0.07 -0.22 -0.02 -0.02 0.06 13 1 0.03 -0.21 0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 14 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 -0.01 15 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 -0.01 -0.08 -0.01 16 1 0.08 -0.08 -0.25 0.07 -0.07 -0.22 -0.02 0.03 0.07 40 41 42 A A A Frequencies -- 3195.9851 3197.8884 3198.6891 Red. masses -- 1.0519 1.0550 1.0503 Frc consts -- 6.3305 6.3564 6.3317 IR Inten -- 2.7787 4.4845 40.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.00 0.00 0.00 0.01 -0.03 0.01 2 1 -0.14 0.14 0.21 -0.03 0.03 0.04 -0.19 0.19 0.29 3 1 0.05 0.16 -0.29 0.01 0.02 -0.03 0.07 0.20 -0.36 4 6 -0.01 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.03 0.00 5 1 -0.05 0.15 0.27 0.01 -0.04 -0.07 -0.06 0.19 0.34 6 1 0.13 0.13 -0.20 -0.05 -0.05 0.07 0.18 0.18 -0.27 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 -0.02 0.02 0.02 -0.03 -0.02 -0.02 0.03 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.03 11 6 -0.01 0.03 0.02 0.01 -0.04 -0.02 0.01 -0.02 -0.01 12 1 0.08 0.11 -0.26 -0.08 -0.12 0.28 -0.06 -0.09 0.22 13 1 0.05 -0.47 0.07 -0.06 0.59 -0.08 -0.04 0.38 -0.05 14 6 0.01 0.03 -0.02 0.01 0.04 -0.02 -0.01 -0.02 0.01 15 1 -0.05 -0.47 -0.07 -0.07 -0.62 -0.09 0.03 0.32 0.05 16 1 -0.08 0.11 0.26 -0.09 0.13 0.30 0.06 -0.08 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 412.21656 467.83770 735.31692 X 0.99964 -0.00063 -0.02694 Y 0.00062 1.00000 -0.00005 Z 0.02694 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21012 0.18514 0.11779 Rotational constants (GHZ): 4.37814 3.85762 2.45437 1 imaginary frequencies ignored. Zero-point vibrational energy 371843.7 (Joules/Mol) 88.87277 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.49 354.74 391.71 561.50 607.22 (Kelvin) 728.07 906.06 986.14 1049.69 1175.22 1260.62 1318.73 1328.47 1350.33 1416.29 1428.16 1505.68 1566.13 1583.61 1584.30 1684.22 1738.44 1824.35 1947.81 1972.73 2004.42 2007.91 2135.77 2216.58 2431.69 2475.26 4524.75 4530.82 4533.05 4567.32 4567.66 4580.46 4585.94 4598.30 4601.04 4602.19 Zero-point correction= 0.141628 (Hartree/Particle) Thermal correction to Energy= 0.147805 Thermal correction to Enthalpy= 0.148749 Thermal correction to Gibbs Free Energy= 0.112367 Sum of electronic and zero-point Energies= 0.253283 Sum of electronic and thermal Energies= 0.259460 Sum of electronic and thermal Enthalpies= 0.260404 Sum of electronic and thermal Free Energies= 0.224022 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.749 23.883 76.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.971 17.922 10.991 Vibration 1 0.617 1.906 2.711 Vibration 2 0.661 1.768 1.755 Vibration 3 0.675 1.724 1.582 Vibration 4 0.758 1.491 0.999 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.206527D-51 -51.685023 -119.009163 Total V=0 0.287799D+14 13.459089 30.990698 Vib (Bot) 0.524186D-64 -64.280514 -148.011354 Vib (Bot) 1 0.138066D+01 0.140086 0.322560 Vib (Bot) 2 0.792864D+00 -0.100801 -0.232104 Vib (Bot) 3 0.709035D+00 -0.149332 -0.343850 Vib (Bot) 4 0.459935D+00 -0.337304 -0.776670 Vib (Bot) 5 0.415396D+00 -0.381537 -0.878522 Vib (Bot) 6 0.323043D+00 -0.490740 -1.129971 Vib (V=0) 0.730462D+01 0.863598 1.988508 Vib (V=0) 1 0.196841D+01 0.294115 0.677224 Vib (V=0) 2 0.143735D+01 0.157564 0.362804 Vib (V=0) 3 0.136760D+01 0.135959 0.313058 Vib (V=0) 4 0.117937D+01 0.071649 0.164978 Vib (V=0) 5 0.115004D+01 0.060714 0.139798 Vib (V=0) 6 0.109528D+01 0.039525 0.091009 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134801D+06 5.129694 11.811557 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090705 0.000028082 -0.000080741 2 1 0.000039898 -0.000061926 0.000028164 3 1 -0.000007042 0.000017189 0.000008508 4 6 0.000011505 -0.000020325 0.000111457 5 1 0.000000223 -0.000019764 0.000010488 6 1 -0.000001229 -0.000014053 0.000000571 7 6 -0.000151342 0.000084122 0.000067987 8 1 -0.000009101 0.000017281 -0.000011270 9 6 0.000014933 0.000035119 -0.000002112 10 1 -0.000003774 -0.000011761 0.000008505 11 6 0.000253148 -0.000142941 -0.000104107 12 1 0.000030089 0.000052974 -0.000043330 13 1 0.000000034 -0.000007822 0.000038962 14 6 -0.000098020 0.000050495 -0.000048517 15 1 -0.000003092 0.000012440 0.000006355 16 1 0.000014475 -0.000019110 0.000009079 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253148 RMS 0.000063004 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000273860 RMS 0.000086386 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 --- -0.53124 0.00332 0.00624 0.01334 0.01627 Eigenvalues --- 0.01766 0.02217 0.02557 0.02946 0.03286 Eigenvalues --- 0.04411 0.05021 0.06940 0.07316 0.08212 Eigenvalues --- 0.08787 0.09098 0.10676 0.10865 0.11729 Eigenvalues --- 0.11893 0.12667 0.13028 0.14718 0.17985 Eigenvalues --- 0.28554 0.31312 0.32729 0.33691 0.34845 Eigenvalues --- 0.35006 0.35386 0.36358 0.37075 0.37136 Eigenvalues --- 0.37389 0.43723 0.61496 0.64186 0.75583 Eigenvalues --- 0.94023 1.46976 Eigenvectors required to have negative eigenvalues: A17 R3 A20 R4 A19 1 0.34105 -0.33181 0.28654 0.28442 0.28071 R13 R10 D4 D1 R11 1 -0.27147 0.25784 -0.24201 0.23136 -0.19836 Angle between quadratic step and forces= 77.57 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102331 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07899 0.00005 0.00000 0.00012 0.00012 2.07911 R2 2.07790 -0.00001 0.00000 0.00012 0.00012 2.07801 R3 2.61331 -0.00003 0.00000 0.00001 0.00001 2.61333 R4 4.86995 0.00017 0.00000 -0.00104 -0.00104 4.86891 R5 4.91641 -0.00002 0.00000 0.00112 0.00112 4.91753 R6 4.81868 -0.00003 0.00000 -0.00345 -0.00345 4.81522 R7 2.07804 0.00000 0.00000 -0.00003 -0.00003 2.07801 R8 2.07909 0.00001 0.00000 0.00002 0.00002 2.07911 R9 2.08213 0.00000 0.00000 0.00005 0.00005 2.08218 R10 2.64099 0.00008 0.00000 -0.00014 -0.00014 2.64085 R11 2.61092 0.00027 0.00000 0.00042 0.00042 2.61134 R12 2.08215 0.00000 0.00000 0.00003 0.00003 2.08218 R13 2.61130 0.00002 0.00000 0.00004 0.00004 2.61134 R14 2.08022 0.00000 0.00000 -0.00007 -0.00007 2.08015 R15 2.07658 -0.00001 0.00000 0.00001 0.00001 2.07659 R16 2.07663 0.00000 0.00000 -0.00003 -0.00003 2.07659 R17 2.08013 0.00001 0.00000 0.00002 0.00002 2.08015 A1 2.01221 0.00005 0.00000 -0.00022 -0.00022 2.01199 A2 2.09404 -0.00001 0.00000 0.00020 0.00020 2.09424 A3 2.09504 -0.00007 0.00000 -0.00048 -0.00048 2.09455 A4 2.34673 0.00027 0.00000 0.00120 0.00120 2.34793 A5 2.09448 0.00000 0.00000 0.00007 0.00007 2.09455 A6 2.09423 -0.00001 0.00000 0.00001 0.00001 2.09424 A7 2.01204 0.00000 0.00000 -0.00005 -0.00005 2.01199 A8 2.06667 -0.00013 0.00000 -0.00032 -0.00032 2.06635 A9 2.08842 -0.00011 0.00000 -0.00022 -0.00022 2.08820 A10 2.11449 0.00026 0.00000 0.00058 0.00058 2.11506 A11 2.06649 -0.00008 0.00000 -0.00014 -0.00014 2.06635 A12 2.11472 0.00017 0.00000 0.00034 0.00034 2.11507 A13 2.08846 -0.00009 0.00000 -0.00026 -0.00026 2.08820 A14 2.11636 0.00003 0.00000 -0.00021 -0.00021 2.11615 A15 2.09459 -0.00006 0.00000 -0.00020 -0.00020 2.09438 A16 2.00230 0.00000 0.00000 0.00035 0.00035 2.00265 A17 0.93635 0.00022 0.00000 0.00037 0.00037 0.93672 A18 0.73780 0.00002 0.00000 0.00015 0.00015 0.73795 A19 1.16391 0.00019 0.00000 0.00005 0.00005 1.16396 A20 1.21811 0.00017 0.00000 0.00082 0.00082 1.21893 A21 2.09442 -0.00002 0.00000 -0.00004 -0.00004 2.09438 A22 2.11621 0.00001 0.00000 -0.00006 -0.00006 2.11615 A23 2.00235 0.00001 0.00000 0.00030 0.00030 2.00265 D1 2.69762 -0.00006 0.00000 -0.00082 -0.00082 2.69680 D2 0.00090 -0.00004 0.00000 -0.00089 -0.00089 0.00001 D3 -0.00051 0.00000 0.00000 0.00051 0.00051 0.00001 D4 -2.69723 0.00002 0.00000 0.00044 0.00044 -2.69679 D5 -1.75471 0.00001 0.00000 0.00210 0.00211 -1.75261 D6 1.83175 0.00003 0.00000 0.00203 0.00203 1.83378 D7 -0.10584 -0.00002 0.00000 -0.00269 -0.00269 -0.10853 D8 -0.00016 -0.00003 0.00000 0.00016 0.00016 0.00000 D9 -2.96523 -0.00005 0.00000 0.00057 0.00057 -2.96466 D10 2.96431 0.00002 0.00000 0.00036 0.00036 2.96467 D11 -0.00076 0.00000 0.00000 0.00077 0.00077 0.00000 D12 -2.71810 0.00002 0.00000 0.00159 0.00159 -2.71651 D13 0.00975 -0.00005 0.00000 0.00148 0.00148 0.01123 D14 0.60279 -0.00002 0.00000 0.00140 0.00140 0.60419 D15 -2.95254 -0.00010 0.00000 0.00128 0.00128 -2.95126 D16 2.95140 0.00001 0.00000 -0.00015 -0.00015 2.95126 D17 -0.60466 0.00003 0.00000 0.00047 0.00047 -0.60419 D18 -0.01148 -0.00001 0.00000 0.00025 0.00025 -0.01123 D19 2.71564 0.00001 0.00000 0.00087 0.00087 2.71651 D20 1.88753 0.00001 0.00000 -0.00130 -0.00130 1.88623 D21 2.30804 -0.00001 0.00000 -0.00111 -0.00111 2.30693 D22 1.51259 0.00002 0.00000 -0.00107 -0.00107 1.51152 D23 -1.64208 -0.00004 0.00000 -0.00153 -0.00153 -1.64361 D24 -1.22157 -0.00007 0.00000 -0.00133 -0.00133 -1.22290 D25 -2.01702 -0.00004 0.00000 -0.00129 -0.00129 -2.01832 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:48:46 2015.