Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1356. 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 27-Jan-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\dk1814\Desktop\TS\ethenebutadiene1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 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=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=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=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.28288 -3.25982 -0.83618 H 2.18054 -3.27242 -1.43967 H 0.37679 -3.23089 -1.42633 C 1.29228 -3.27798 0.49097 H 0.39462 -3.26538 1.09446 H 2.19837 -3.30691 1.08112 C 1.74645 -1.33056 1.50399 H 0.73534 -1.30213 1.12342 H 1.79328 -1.35343 2.58311 C 1.73376 -1.28271 -1.50711 H 1.77179 -1.26091 -2.58658 H 0.7256 -1.28326 -1.11773 C 2.83288 -1.33681 0.72768 C 2.82665 -1.30662 -0.7403 H 3.83188 -1.36592 1.174 H 3.82212 -1.305 -1.19546 Add virtual bond connecting atoms C7 and H6 Dist= 3.91D+00. Add virtual bond connecting atoms H8 and C4 Dist= 4.06D+00. Add virtual bond connecting atoms H8 and H5 Dist= 3.77D+00. Add virtual bond connecting atoms C10 and C1 Dist= 4.04D+00. Add virtual bond connecting atoms C10 and H2 Dist= 3.86D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3273 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.136 calculate D2E/DX2 analytically ! ! R5 R(2,10) 2.0404 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0817 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! R8 R(4,8) 2.1481 calculate D2E/DX2 analytically ! ! R9 R(5,8) 1.9928 calculate D2E/DX2 analytically ! ! R10 R(6,7) 2.071 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0807 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0804 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.3353 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0804 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.3353 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4683 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0946 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0946 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0199 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4897 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4903 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 88.8939 calculate D2E/DX2 analytically ! ! A5 A(4,1,10) 108.9801 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 123.4897 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 123.4903 calculate D2E/DX2 analytically ! ! A8 A(1,4,8) 106.2586 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 113.0199 calculate D2E/DX2 analytically ! ! A10 A(6,4,8) 94.6546 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 84.4388 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 99.0537 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 100.0369 calculate D2E/DX2 analytically ! ! A14 A(6,7,13) 72.4991 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 113.1317 calculate D2E/DX2 analytically ! ! A16 A(8,7,13) 123.8209 calculate D2E/DX2 analytically ! ! A17 A(9,7,13) 123.0475 calculate D2E/DX2 analytically ! ! A18 A(4,8,7) 80.6138 calculate D2E/DX2 analytically ! ! A19 A(5,8,7) 97.9993 calculate D2E/DX2 analytically ! ! A20 A(1,10,11) 109.8743 calculate D2E/DX2 analytically ! ! A21 A(1,10,12) 71.9071 calculate D2E/DX2 analytically ! ! A22 A(1,10,14) 88.6139 calculate D2E/DX2 analytically ! ! A23 A(2,10,11) 92.5791 calculate D2E/DX2 analytically ! ! A24 A(2,10,12) 101.0609 calculate D2E/DX2 analytically ! ! A25 A(2,10,14) 77.5454 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 113.1313 calculate D2E/DX2 analytically ! ! A27 A(11,10,14) 123.0486 calculate D2E/DX2 analytically ! ! A28 A(12,10,14) 123.8201 calculate D2E/DX2 analytically ! ! A29 A(7,13,14) 125.2889 calculate D2E/DX2 analytically ! ! A30 A(7,13,15) 120.3744 calculate D2E/DX2 analytically ! ! A31 A(14,13,15) 114.3367 calculate D2E/DX2 analytically ! ! A32 A(10,14,13) 125.3091 calculate D2E/DX2 analytically ! ! A33 A(10,14,16) 120.3665 calculate D2E/DX2 analytically ! ! A34 A(13,14,16) 114.3244 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(2,1,4,8) 107.1165 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,8) -72.8835 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) 101.7175 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) -78.2825 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,8) 28.834 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,11) -57.1811 calculate D2E/DX2 analytically ! ! D11 D(3,1,10,12) 51.5632 calculate D2E/DX2 analytically ! ! D12 D(3,1,10,14) 177.9772 calculate D2E/DX2 analytically ! ! D13 D(4,1,10,11) 177.5799 calculate D2E/DX2 analytically ! ! D14 D(4,1,10,12) -73.6759 calculate D2E/DX2 analytically ! ! D15 D(4,1,10,14) 52.7382 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 107.0254 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) -72.9746 calculate D2E/DX2 analytically ! ! D18 D(8,4,6,7) -5.9718 calculate D2E/DX2 analytically ! ! D19 D(1,4,8,7) -115.298 calculate D2E/DX2 analytically ! ! D20 D(6,4,8,7) 11.6026 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,8) 12.0465 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,9) 127.6529 calculate D2E/DX2 analytically ! ! D23 D(4,6,7,13) -110.6869 calculate D2E/DX2 analytically ! ! D24 D(6,7,8,4) -6.0862 calculate D2E/DX2 analytically ! ! D25 D(6,7,8,5) 18.4433 calculate D2E/DX2 analytically ! ! D26 D(9,7,8,4) -111.1551 calculate D2E/DX2 analytically ! ! D27 D(9,7,8,5) -86.6256 calculate D2E/DX2 analytically ! ! D28 D(13,7,8,4) 68.8565 calculate D2E/DX2 analytically ! ! D29 D(13,7,8,5) 93.386 calculate D2E/DX2 analytically ! ! D30 D(6,7,13,14) 89.2737 calculate D2E/DX2 analytically ! ! D31 D(6,7,13,15) -90.75 calculate D2E/DX2 analytically ! ! D32 D(8,7,13,14) -0.0016 calculate D2E/DX2 analytically ! ! D33 D(8,7,13,15) 179.9747 calculate D2E/DX2 analytically ! ! D34 D(9,7,13,14) -179.9889 calculate D2E/DX2 analytically ! ! D35 D(9,7,13,15) -0.0126 calculate D2E/DX2 analytically ! ! D36 D(1,10,14,13) -67.0434 calculate D2E/DX2 analytically ! ! D37 D(1,10,14,16) 112.9391 calculate D2E/DX2 analytically ! ! D38 D(2,10,14,13) -95.0848 calculate D2E/DX2 analytically ! ! D39 D(2,10,14,16) 84.8977 calculate D2E/DX2 analytically ! ! D40 D(11,10,14,13) -179.9949 calculate D2E/DX2 analytically ! ! D41 D(11,10,14,16) -0.0124 calculate D2E/DX2 analytically ! ! D42 D(12,10,14,13) -0.0061 calculate D2E/DX2 analytically ! ! D43 D(12,10,14,16) 179.9764 calculate D2E/DX2 analytically ! ! D44 D(7,13,14,10) -0.7396 calculate D2E/DX2 analytically ! ! D45 D(7,13,14,16) 179.277 calculate D2E/DX2 analytically ! ! D46 D(15,13,14,10) 179.2829 calculate D2E/DX2 analytically ! ! D47 D(15,13,14,16) -0.7005 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282883 -3.259820 -0.836183 2 1 0 2.180542 -3.272416 -1.439666 3 1 0 0.376788 -3.230893 -1.426335 4 6 0 1.292277 -3.277979 0.490973 5 1 0 0.394618 -3.265383 1.094456 6 1 0 2.198372 -3.306906 1.081125 7 6 0 1.746447 -1.330556 1.503994 8 1 0 0.735338 -1.302126 1.123420 9 1 0 1.793277 -1.353434 2.583105 10 6 0 1.733761 -1.282706 -1.507112 11 1 0 1.771788 -1.260906 -2.586581 12 1 0 0.725600 -1.283264 -1.117729 13 6 0 2.832880 -1.336806 0.727675 14 6 0 2.826647 -1.306618 -0.740300 15 1 0 3.831879 -1.365920 1.173998 16 1 0 3.822119 -1.304999 -1.195459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.081722 1.804281 0.000000 4 C 1.327314 2.125186 2.125184 0.000000 5 H 2.125186 3.100218 2.521090 1.081731 0.000000 6 H 2.125184 2.521090 3.100209 1.081722 1.804281 7 C 3.068123 3.553082 3.751542 2.241637 2.395562 8 H 2.823547 3.541196 3.217133 2.148060 1.992814 9 H 3.947955 4.473830 4.648323 2.886502 2.797834 10 C 2.135981 2.040369 2.375570 2.858035 3.534468 11 H 2.701588 2.351311 2.678253 3.710775 4.411865 12 H 2.072826 2.485402 2.002540 2.624487 2.988664 13 C 2.923377 2.978171 3.776204 2.489506 3.130345 14 C 2.491466 2.184246 3.189873 2.785065 3.621858 15 H 3.758333 3.632201 4.709300 3.251472 3.927983 16 H 3.224613 2.573936 3.953818 3.624474 4.564492 6 7 8 9 10 6 H 0.000000 7 C 2.070993 0.000000 8 H 2.482217 1.080734 0.000000 9 H 2.497219 1.080370 1.803483 0.000000 10 C 3.318466 3.011512 2.813703 4.091262 0.000000 11 H 4.221392 4.091246 3.852276 5.170558 1.080358 12 H 3.331538 2.813858 2.241249 3.852406 1.080743 13 C 2.099720 1.335308 2.134831 2.126892 2.491037 14 C 2.777314 2.490835 2.801257 3.480670 1.335280 15 H 2.538582 2.111676 3.097611 2.478232 3.405492 16 H 3.439044 3.405307 3.860755 4.289067 2.111602 11 12 13 14 15 11 H 0.000000 12 H 1.803478 0.000000 13 C 3.480800 2.801609 0.000000 14 C 2.126869 2.134805 1.468299 0.000000 15 H 4.289167 3.861064 1.094555 2.162994 0.000000 16 H 2.478108 3.097570 2.162881 1.094595 2.370261 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 1.137755 1.108946 -0.278586 2 1 0 1.560976 0.417918 -0.995179 3 1 0 1.856221 1.451551 0.453911 4 6 0 -0.131645 1.496337 -0.296281 5 1 0 -0.554867 2.187365 0.420312 6 1 0 -0.850111 1.153732 -1.028779 7 6 0 -1.620726 0.045429 0.541836 8 1 0 -1.084512 0.510073 1.357046 9 1 0 -2.657945 0.343494 0.491534 10 6 0 1.256326 -0.843606 0.579258 11 1 0 2.279200 -1.190884 0.561926 12 1 0 1.060684 -0.138785 1.374845 13 6 0 -1.066517 -0.810846 -0.319961 14 6 0 0.334568 -1.249429 -0.297465 15 1 0 -1.663454 -1.249063 -1.125989 16 1 0 0.595239 -1.966382 -1.082429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4642818 3.9716028 2.5433150 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 145.6954351503 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(RPM6) = 0.145332638890 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0069 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=1.61D-02 Max=9.33D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.27D-03 Max=2.23D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.74D-04 Max=3.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.68D-05 Max=5.55D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.03D-05 Max=7.70D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.04D-06 Max=1.38D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.44D-07 Max=2.34D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=5.26D-08 Max=2.67D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=8.27D-09 Max=5.09D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08974 -0.96595 -0.94494 -0.80867 -0.74903 Alpha occ. eigenvalues -- -0.66902 -0.62386 -0.59549 -0.54732 -0.52446 Alpha occ. eigenvalues -- -0.51622 -0.46265 -0.44713 -0.43090 -0.42850 Alpha occ. eigenvalues -- -0.34235 -0.33286 Alpha virt. eigenvalues -- 0.01257 0.05115 0.08474 0.16466 0.19094 Alpha virt. eigenvalues -- 0.21009 0.21446 0.21505 0.21638 0.22168 Alpha virt. eigenvalues -- 0.22770 0.23098 0.23462 0.24360 0.24532 Alpha virt. eigenvalues -- 0.24933 0.25098 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.306329 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.842213 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862836 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.317998 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861830 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839669 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 4.305448 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.838435 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854912 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.287193 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856693 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836527 13 C 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.119726 0.000000 0.000000 0.000000 14 C 0.000000 4.142549 0.000000 0.000000 15 H 0.000000 0.000000 0.864482 0.000000 16 H 0.000000 0.000000 0.000000 0.863159 Mulliken charges: 1 1 C -0.306329 2 H 0.157787 3 H 0.137164 4 C -0.317998 5 H 0.138170 6 H 0.160331 7 C -0.305448 8 H 0.161565 9 H 0.145088 10 C -0.287193 11 H 0.143307 12 H 0.163473 13 C -0.119726 14 C -0.142549 15 H 0.135518 16 H 0.136841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011379 4 C -0.019498 7 C 0.001205 10 C 0.019587 13 C 0.015792 14 C -0.005708 APT charges: 1 1 C -0.306329 2 H 0.157787 3 H 0.137164 4 C -0.317998 5 H 0.138170 6 H 0.160331 7 C -0.305448 8 H 0.161565 9 H 0.145088 10 C -0.287193 11 H 0.143307 12 H 0.163473 13 C -0.119726 14 C -0.142549 15 H 0.135518 16 H 0.136841 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011379 4 C -0.019498 7 C 0.001205 10 C 0.019587 13 C 0.015792 14 C -0.005708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0132 Y= -0.2206 Z= 0.2330 Tot= 0.3211 N-N= 1.456954351503D+02 E-N=-2.490495679903D+02 KE=-2.109245555270D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 53.792 -8.139 30.195 4.231 13.331 26.988 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 -0.011954785 -0.034060189 -0.011820666 2 1 0.001763271 -0.026323037 -0.003347708 3 1 -0.003016706 -0.006515379 0.000003737 4 6 -0.013662366 -0.036901812 0.012396112 5 1 -0.002298889 -0.005870143 -0.000566527 6 1 0.000765452 -0.026427648 0.000407475 7 6 -0.004595775 0.023886332 0.012891744 8 1 -0.004348802 0.012137217 0.001727719 9 1 0.000164595 -0.000006075 0.000847839 10 6 -0.004282653 0.028345425 -0.012313315 11 1 0.000461941 0.001594130 -0.001616808 12 1 -0.005949930 0.016634492 -0.000901045 13 6 0.021573164 0.025826862 -0.012964600 14 6 0.025185244 0.027310194 0.015129032 15 1 0.000197220 0.000165907 -0.000174671 16 1 -0.000000982 0.000203724 0.000301683 ------------------------------------------------------------------- Cartesian Forces: Max 0.036901812 RMS 0.014268355 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041559777 RMS 0.009671016 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00384 0.00525 0.00636 0.00921 0.01200 Eigenvalues --- 0.01371 0.01547 0.01711 0.01783 0.01850 Eigenvalues --- 0.01941 0.02257 0.02548 0.02880 0.03893 Eigenvalues --- 0.04257 0.04926 0.05280 0.05821 0.06390 Eigenvalues --- 0.06807 0.07792 0.08338 0.09283 0.11007 Eigenvalues --- 0.11402 0.11537 0.12780 0.21646 0.23635 Eigenvalues --- 0.23732 0.25844 0.26171 0.26327 0.27496 Eigenvalues --- 0.27650 0.27824 0.28100 0.37058 0.66086 Eigenvalues --- 0.69612 0.78846 Eigenvectors required to have negative eigenvalues: R9 D29 A19 D28 D32 1 0.42704 0.26040 -0.24737 0.24375 -0.24214 A12 D42 D46 A18 D31 1 0.19978 0.18821 -0.18794 -0.16932 0.16833 RFO step: Lambda0=4.199285930D-03 Lambda=-5.16046943D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.130 Iteration 1 RMS(Cart)= 0.03193323 RMS(Int)= 0.00174603 Iteration 2 RMS(Cart)= 0.00164760 RMS(Int)= 0.00085221 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00085220 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04418 0.00220 0.00000 -0.00124 -0.00096 2.04322 R2 2.04416 0.00235 0.00000 0.00068 0.00068 2.04484 R3 2.50826 0.02137 0.00000 0.00847 0.00847 2.51673 R4 4.03642 0.04156 0.00000 -0.02184 -0.02212 4.01430 R5 3.85574 0.03305 0.00000 0.00969 0.01010 3.86584 R6 2.04418 -0.00326 0.00000 -0.00167 -0.00075 2.04342 R7 2.04416 0.00904 0.00000 -0.00083 -0.00143 2.04273 R8 4.05925 0.01445 0.00000 0.09240 0.09236 4.15161 R9 3.76587 0.01274 0.00000 0.20715 0.20751 3.97338 R10 3.91361 0.03406 0.00000 0.01502 0.01422 3.92783 R11 2.04229 0.01195 0.00000 -0.00509 -0.00499 2.03730 R12 2.04160 0.00085 0.00000 -0.00214 -0.00214 2.03946 R13 2.52337 0.02229 0.00000 0.00860 0.00840 2.53177 R14 2.04158 0.00166 0.00000 -0.00050 -0.00050 2.04108 R15 2.04231 0.00522 0.00000 0.00265 0.00265 2.04496 R16 2.52331 0.02415 0.00000 0.00810 0.00830 2.53161 R17 2.77468 -0.00671 0.00000 -0.01056 -0.01057 2.76411 R18 2.06841 0.00010 0.00000 -0.00232 -0.00232 2.06609 R19 2.06849 -0.00013 0.00000 -0.00241 -0.00241 2.06607 A1 1.97257 -0.00183 0.00000 0.00321 0.00298 1.97555 A2 2.15530 0.00273 0.00000 0.00127 0.00073 2.15603 A3 2.15531 -0.00090 0.00000 -0.00449 -0.00433 2.15099 A4 1.55149 0.00764 0.00000 0.01135 0.01097 1.56246 A5 1.90206 -0.00757 0.00000 0.00761 0.00756 1.90962 A6 2.15530 0.00030 0.00000 -0.00150 -0.00108 2.15422 A7 2.15531 0.00127 0.00000 -0.00424 -0.00421 2.15110 A8 1.85456 -0.00246 0.00000 -0.05259 -0.05223 1.80233 A9 1.97257 -0.00157 0.00000 0.00574 0.00463 1.97720 A10 1.65203 -0.00299 0.00000 0.03197 0.03147 1.68351 A11 1.47373 0.00430 0.00000 -0.03037 -0.03189 1.44184 A12 1.72881 -0.01497 0.00000 0.07636 0.07771 1.80653 A13 1.74597 0.00024 0.00000 -0.06708 -0.06855 1.67742 A14 1.26535 0.01794 0.00000 0.02568 0.02767 1.29301 A15 1.97452 -0.00060 0.00000 0.02103 0.02285 1.99737 A16 2.16108 0.00304 0.00000 -0.02727 -0.03049 2.13059 A17 2.14758 -0.00244 0.00000 0.00623 0.00657 2.15415 A18 1.40698 0.01290 0.00000 -0.06414 -0.06575 1.34122 A19 1.71041 0.01163 0.00000 -0.09988 -0.09965 1.61076 A20 1.91767 -0.00511 0.00000 -0.02109 -0.02138 1.89629 A21 1.25502 0.00242 0.00000 0.02665 0.02656 1.28157 A22 1.54660 0.01711 0.00000 0.03034 0.03167 1.57827 A23 1.61581 -0.00355 0.00000 -0.01654 -0.01670 1.59911 A24 1.76384 -0.00263 0.00000 0.03084 0.03058 1.79443 A25 1.35342 0.01995 0.00000 0.02691 0.02808 1.38151 A26 1.97451 -0.00176 0.00000 0.00792 0.00793 1.98244 A27 2.14760 -0.00318 0.00000 0.00113 0.00116 2.14877 A28 2.16107 0.00494 0.00000 -0.00903 -0.01022 2.15085 A29 2.18670 -0.00206 0.00000 -0.01703 -0.01871 2.16800 A30 2.10093 0.00128 0.00000 0.00537 0.00555 2.10648 A31 1.99555 0.00078 0.00000 0.01168 0.01193 2.00748 A32 2.18706 -0.00443 0.00000 -0.01505 -0.01609 2.17097 A33 2.10079 0.00249 0.00000 0.00530 0.00555 2.10635 A34 1.99534 0.00193 0.00000 0.00974 0.00994 2.00528 D1 3.14159 -0.00661 0.00000 0.04760 0.04724 -3.09436 D2 0.00000 -0.00035 0.00000 0.00557 0.00531 0.00531 D3 1.86953 -0.00553 0.00000 0.00392 0.00366 1.87320 D4 0.00000 -0.00438 0.00000 0.00710 0.00687 0.00687 D5 3.14159 0.00188 0.00000 -0.03493 -0.03506 3.10654 D6 -1.27206 -0.00330 0.00000 -0.03658 -0.03670 -1.30876 D7 1.77531 -0.00058 0.00000 0.02528 0.02461 1.79991 D8 -1.36629 0.00568 0.00000 -0.01675 -0.01732 -1.38361 D9 0.50325 0.00050 0.00000 -0.01840 -0.01896 0.48428 D10 -0.99800 0.00042 0.00000 0.01214 0.01220 -0.98580 D11 0.89995 0.00030 0.00000 0.03265 0.03214 0.93208 D12 3.10629 -0.00224 0.00000 0.00275 0.00263 3.10891 D13 3.09935 -0.00006 0.00000 0.01070 0.01058 3.10993 D14 -1.28589 -0.00018 0.00000 0.03120 0.03052 -1.25537 D15 0.92045 -0.00272 0.00000 0.00131 0.00101 0.92146 D16 1.86795 -0.00686 0.00000 -0.00906 -0.00950 1.85845 D17 -1.27365 -0.00119 0.00000 -0.04715 -0.04759 -1.32124 D18 -0.10423 -0.00198 0.00000 0.03441 0.03393 -0.07030 D19 -2.01233 0.00481 0.00000 -0.05679 -0.05563 -2.06796 D20 0.20250 0.00413 0.00000 -0.06467 -0.06415 0.13835 D21 0.21025 0.00310 0.00000 -0.06277 -0.06345 0.14680 D22 2.22796 -0.00154 0.00000 -0.03744 -0.03950 2.18847 D23 -1.93185 -0.00393 0.00000 -0.01303 -0.01504 -1.94689 D24 -0.10622 -0.00146 0.00000 0.03302 0.03286 -0.07336 D25 0.32190 -0.00408 0.00000 0.03781 0.03700 0.35890 D26 -1.94002 0.00570 0.00000 0.06539 0.06441 -1.87561 D27 -1.51190 0.00308 0.00000 0.07019 0.06855 -1.44335 D28 1.20177 0.01035 0.00000 0.11405 0.11233 1.31411 D29 1.62989 0.00773 0.00000 0.11885 0.11647 1.74637 D30 1.55812 -0.01093 0.00000 0.01338 0.01339 1.57151 D31 -1.58389 -0.00622 0.00000 0.06934 0.06974 -1.51415 D32 -0.00003 -0.00338 0.00000 -0.10795 -0.10738 -0.10741 D33 3.14115 0.00134 0.00000 -0.05198 -0.05104 3.09011 D34 -3.14140 0.00172 0.00000 -0.05456 -0.05510 3.08668 D35 -0.00022 0.00644 0.00000 0.00140 0.00124 0.00102 D36 -1.17013 0.00143 0.00000 0.03502 0.03546 -1.13467 D37 1.97116 -0.00134 0.00000 -0.00379 -0.00314 1.96802 D38 -1.65954 0.00651 0.00000 0.03684 0.03718 -1.62237 D39 1.48174 0.00374 0.00000 -0.00197 -0.00142 1.48032 D40 -3.14150 -0.00346 0.00000 0.03931 0.03902 -3.10249 D41 -0.00022 -0.00623 0.00000 0.00050 0.00042 0.00020 D42 -0.00011 0.01554 0.00000 0.09333 0.09347 0.09336 D43 3.14118 0.01277 0.00000 0.05452 0.05487 -3.08713 D44 -0.01291 0.00413 0.00000 -0.02921 -0.02804 -0.04095 D45 3.12897 0.00676 0.00000 0.00754 0.00855 3.13753 D46 3.12908 -0.00033 0.00000 -0.08220 -0.08150 3.04757 D47 -0.01223 0.00229 0.00000 -0.04545 -0.04491 -0.05713 Item Value Threshold Converged? Maximum Force 0.041560 0.000450 NO RMS Force 0.009671 0.000300 NO Maximum Displacement 0.152864 0.001800 NO RMS Displacement 0.032767 0.001200 NO Predicted change in Energy=-5.508297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283576 -3.254644 -0.823646 2 1 0 2.179810 -3.285031 -1.427706 3 1 0 0.374565 -3.238038 -1.410440 4 6 0 1.292644 -3.279877 0.507880 5 1 0 0.394263 -3.292013 1.109580 6 1 0 2.199903 -3.328143 1.093575 7 6 0 1.739797 -1.337785 1.476996 8 1 0 0.754686 -1.221234 1.054797 9 1 0 1.757543 -1.420993 2.552876 10 6 0 1.732205 -1.290043 -1.495670 11 1 0 1.753190 -1.290769 -2.575561 12 1 0 0.732876 -1.254075 -1.082049 13 6 0 2.844952 -1.320119 0.719856 14 6 0 2.839743 -1.274363 -0.742123 15 1 0 3.835627 -1.392383 1.176703 16 1 0 3.829833 -1.261221 -1.205690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081225 0.000000 3 H 1.082083 1.805939 0.000000 4 C 1.331796 2.129222 2.127104 0.000000 5 H 2.128294 3.102588 2.520675 1.081332 0.000000 6 H 2.126215 2.521730 3.100011 1.080966 1.806072 7 C 3.029099 3.524581 3.716464 2.216045 2.400930 8 H 2.818338 3.528889 3.207707 2.196936 2.102625 9 H 3.871410 4.415652 4.574074 2.802426 2.728067 10 C 2.124275 2.045714 2.375950 2.857774 3.547577 11 H 2.673303 2.340226 2.655178 3.698143 4.408166 12 H 2.091009 2.517514 2.042630 2.635353 3.011825 13 C 2.926205 2.985852 3.784096 2.509033 3.169563 14 C 2.519884 2.224482 3.221765 2.824555 3.671525 15 H 3.739301 3.620330 4.698798 3.236777 3.931424 16 H 3.256242 2.620624 3.986051 3.667236 4.613863 6 7 8 9 10 6 H 0.000000 7 C 2.078517 0.000000 8 H 2.555234 1.078092 0.000000 9 H 2.441815 1.079238 1.813799 0.000000 10 C 3.328180 2.973060 2.732245 4.050742 0.000000 11 H 4.220546 4.052852 3.765812 5.130092 1.080095 12 H 3.344737 2.751292 2.137209 3.780275 1.082144 13 C 2.141942 1.339754 2.119240 2.133681 2.479449 14 C 2.827932 2.477579 2.753037 3.471265 1.339671 15 H 2.535680 2.117938 3.088099 2.492610 3.402416 16 H 3.495062 3.401605 3.816796 4.294965 2.117772 11 12 13 14 15 11 H 0.000000 12 H 1.809134 0.000000 13 C 3.471683 2.777065 0.000000 14 C 2.131281 2.134209 1.462705 0.000000 15 H 4.292593 3.840332 1.093329 2.165089 0.000000 16 H 2.487944 3.099432 2.163605 1.093318 2.386008 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 1.118129 1.119756 -0.279488 2 1 0 1.547173 0.446945 -1.009074 3 1 0 1.837596 1.477306 0.445377 4 6 0 -0.156281 1.506174 -0.295024 5 1 0 -0.573418 2.211863 0.410156 6 1 0 -0.867488 1.173378 -1.037936 7 6 0 -1.588291 0.040379 0.548567 8 1 0 -1.035239 0.412860 1.395723 9 1 0 -2.606167 0.394164 0.489246 10 6 0 1.256510 -0.823225 0.567990 11 1 0 2.289715 -1.137190 0.545211 12 1 0 1.027196 -0.147336 1.381393 13 6 0 -1.059466 -0.834553 -0.317330 14 6 0 0.335035 -1.275321 -0.292946 15 1 0 -1.656406 -1.234225 -1.141523 16 1 0 0.603224 -1.997030 -1.069190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4049321 4.0404333 2.5524759 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 145.7167844642 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000097 -0.002777 -0.003938 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.139844726523 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0066 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 -0.011453301 -0.031767617 -0.010380712 2 1 0.001900167 -0.024278480 -0.002715222 3 1 -0.002637626 -0.005828146 0.000135893 4 6 -0.012178427 -0.033756071 0.010995436 5 1 -0.002056016 -0.004644224 -0.000579038 6 1 0.000932123 -0.024480399 0.000548384 7 6 -0.001988666 0.023804277 0.009112089 8 1 -0.006234248 0.009674217 0.002772343 9 1 -0.000122009 0.000597102 0.000819268 10 6 -0.003097369 0.027915969 -0.009843263 11 1 0.000355773 0.001529352 -0.001449881 12 1 -0.005216001 0.014574549 -0.001734550 13 6 0.019802559 0.021756474 -0.010394349 14 6 0.021839721 0.024284758 0.012810638 15 1 0.000236620 0.000643750 -0.000198076 16 1 -0.000083299 -0.000025512 0.000101038 ------------------------------------------------------------------- Cartesian Forces: Max 0.033756071 RMS 0.012956221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038208844 RMS 0.008792494 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- 0.00383 0.00530 0.00636 0.00923 0.01201 Eigenvalues --- 0.01370 0.01548 0.01710 0.01781 0.01850 Eigenvalues --- 0.01941 0.02259 0.02546 0.02878 0.03889 Eigenvalues --- 0.04256 0.04927 0.05264 0.05818 0.06385 Eigenvalues --- 0.06803 0.07786 0.08325 0.09280 0.10996 Eigenvalues --- 0.11394 0.11523 0.12771 0.21610 0.23624 Eigenvalues --- 0.23722 0.25835 0.26168 0.26323 0.27494 Eigenvalues --- 0.27647 0.27814 0.28100 0.37053 0.66074 Eigenvalues --- 0.69586 0.78842 Eigenvectors required to have negative eigenvalues: R9 D32 D29 A19 D28 1 0.37837 -0.26363 0.24721 -0.23571 0.23506 D42 R4 A12 A18 D46 1 0.23275 -0.20767 0.20445 -0.17751 -0.16378 RFO step: Lambda0=6.826961917D-03 Lambda=-4.50566049D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.271 Iteration 1 RMS(Cart)= 0.03373059 RMS(Int)= 0.00149256 Iteration 2 RMS(Cart)= 0.00137634 RMS(Int)= 0.00074833 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00074833 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04322 0.00180 0.00000 -0.00148 -0.00147 2.04175 R2 2.04484 0.00205 0.00000 0.00083 0.00083 2.04567 R3 2.51673 0.01887 0.00000 0.01080 0.01044 2.52716 R4 4.01430 0.03821 0.00000 -0.00342 -0.00374 4.01056 R5 3.86584 0.03036 0.00000 0.04474 0.04496 3.91080 R6 2.04342 -0.00298 0.00000 -0.00127 -0.00082 2.04261 R7 2.04273 0.00824 0.00000 -0.00074 -0.00112 2.04161 R8 4.15161 0.01379 0.00000 0.09745 0.09790 4.24951 R9 3.97338 0.01118 0.00000 0.19736 0.19736 4.17075 R10 3.92783 0.03113 0.00000 0.04861 0.04793 3.97576 R11 2.03730 0.01056 0.00000 -0.00144 -0.00147 2.03583 R12 2.03946 0.00077 0.00000 -0.00144 -0.00144 2.03802 R13 2.53177 0.02036 0.00000 0.01109 0.01126 2.54303 R14 2.04108 0.00146 0.00000 -0.00062 -0.00062 2.04047 R15 2.04496 0.00464 0.00000 0.00377 0.00377 2.04872 R16 2.53161 0.02155 0.00000 0.01112 0.01134 2.54295 R17 2.76411 -0.00566 0.00000 -0.01287 -0.01251 2.75161 R18 2.06609 0.00009 0.00000 -0.00250 -0.00250 2.06360 R19 2.06607 -0.00012 0.00000 -0.00293 -0.00293 2.06314 A1 1.97555 -0.00154 0.00000 0.00420 0.00377 1.97932 A2 2.15603 0.00227 0.00000 -0.00026 -0.00108 2.15494 A3 2.15099 -0.00067 0.00000 -0.00555 -0.00536 2.14562 A4 1.56246 0.00698 0.00000 0.01682 0.01664 1.57911 A5 1.90962 -0.00695 0.00000 0.00323 0.00314 1.91276 A6 2.15422 0.00055 0.00000 -0.00214 -0.00181 2.15242 A7 2.15110 0.00060 0.00000 -0.00539 -0.00582 2.14528 A8 1.80233 -0.00173 0.00000 -0.04631 -0.04559 1.75675 A9 1.97720 -0.00097 0.00000 0.00621 0.00565 1.98285 A10 1.68351 -0.00264 0.00000 0.03167 0.03129 1.71480 A11 1.44184 0.00426 0.00000 -0.03275 -0.03359 1.40825 A12 1.80653 -0.01407 0.00000 0.06197 0.06307 1.86959 A13 1.67742 0.00051 0.00000 -0.06188 -0.06309 1.61434 A14 1.29301 0.01612 0.00000 0.04280 0.04441 1.33743 A15 1.99737 -0.00087 0.00000 0.01834 0.01962 2.01699 A16 2.13059 0.00258 0.00000 -0.02345 -0.02647 2.10412 A17 2.15415 -0.00189 0.00000 0.00279 0.00327 2.15742 A18 1.34122 0.01193 0.00000 -0.05359 -0.05485 1.28637 A19 1.61076 0.01108 0.00000 -0.08011 -0.07968 1.53108 A20 1.89629 -0.00466 0.00000 -0.03538 -0.03585 1.86044 A21 1.28157 0.00231 0.00000 0.04532 0.04608 1.32765 A22 1.57827 0.01532 0.00000 0.04282 0.04416 1.62244 A23 1.59911 -0.00317 0.00000 -0.02869 -0.02893 1.57018 A24 1.79443 -0.00235 0.00000 0.04627 0.04661 1.84104 A25 1.38151 0.01783 0.00000 0.04157 0.04259 1.42410 A26 1.98244 -0.00167 0.00000 0.01085 0.01096 1.99340 A27 2.14877 -0.00283 0.00000 0.00179 0.00195 2.15072 A28 2.15085 0.00380 0.00000 -0.01580 -0.01837 2.13249 A29 2.16800 -0.00167 0.00000 -0.01868 -0.01999 2.14801 A30 2.10648 0.00099 0.00000 0.00382 0.00373 2.11021 A31 2.00748 0.00051 0.00000 0.01229 0.01231 2.01979 A32 2.17097 -0.00370 0.00000 -0.01908 -0.02012 2.15085 A33 2.10635 0.00204 0.00000 0.00600 0.00610 2.11244 A34 2.00528 0.00159 0.00000 0.01161 0.01164 2.01692 D1 -3.09436 -0.00607 0.00000 0.05365 0.05348 -3.04087 D2 0.00531 -0.00040 0.00000 0.01266 0.01241 0.01772 D3 1.87320 -0.00481 0.00000 0.01560 0.01553 1.88872 D4 0.00687 -0.00400 0.00000 0.00103 0.00090 0.00778 D5 3.10654 0.00167 0.00000 -0.03996 -0.04017 3.06637 D6 -1.30876 -0.00274 0.00000 -0.03702 -0.03705 -1.34581 D7 1.79991 -0.00049 0.00000 0.02249 0.02215 1.82206 D8 -1.38361 0.00518 0.00000 -0.01849 -0.01892 -1.40253 D9 0.48428 0.00077 0.00000 -0.01556 -0.01581 0.46848 D10 -0.98580 0.00031 0.00000 0.01081 0.01088 -0.97492 D11 0.93208 0.00000 0.00000 0.04072 0.03959 0.97167 D12 3.10891 -0.00188 0.00000 -0.00027 0.00004 3.10895 D13 3.10993 -0.00027 0.00000 0.00891 0.00871 3.11864 D14 -1.25537 -0.00058 0.00000 0.03882 0.03741 -1.21796 D15 0.92146 -0.00247 0.00000 -0.00218 -0.00214 0.91933 D16 1.85845 -0.00586 0.00000 -0.00997 -0.01029 1.84816 D17 -1.32124 -0.00068 0.00000 -0.04736 -0.04786 -1.36910 D18 -0.07030 -0.00196 0.00000 0.02641 0.02573 -0.04457 D19 -2.06796 0.00483 0.00000 -0.04082 -0.03937 -2.10733 D20 0.13835 0.00394 0.00000 -0.04925 -0.04878 0.08958 D21 0.14680 0.00338 0.00000 -0.05021 -0.05034 0.09646 D22 2.18847 -0.00079 0.00000 -0.03586 -0.03714 2.15133 D23 -1.94689 -0.00382 0.00000 -0.01869 -0.02079 -1.96768 D24 -0.07336 -0.00157 0.00000 0.02610 0.02577 -0.04759 D25 0.35890 -0.00439 0.00000 0.02520 0.02458 0.38348 D26 -1.87561 0.00552 0.00000 0.05858 0.05808 -1.81753 D27 -1.44335 0.00269 0.00000 0.05767 0.05688 -1.38647 D28 1.31411 0.00955 0.00000 0.11064 0.10978 1.42389 D29 1.74637 0.00673 0.00000 0.10973 0.10859 1.85496 D30 1.57151 -0.00984 0.00000 -0.00601 -0.00570 1.56581 D31 -1.51415 -0.00610 0.00000 0.05209 0.05222 -1.46193 D32 -0.10741 -0.00205 0.00000 -0.11117 -0.11021 -0.21762 D33 3.09011 0.00169 0.00000 -0.05308 -0.05229 3.03782 D34 3.08668 0.00231 0.00000 -0.05471 -0.05454 3.03215 D35 0.00102 0.00605 0.00000 0.00338 0.00338 0.00440 D36 -1.13467 0.00100 0.00000 0.02807 0.02821 -1.10645 D37 1.96802 -0.00118 0.00000 -0.01999 -0.01945 1.94857 D38 -1.62237 0.00546 0.00000 0.03304 0.03301 -1.58936 D39 1.48032 0.00328 0.00000 -0.01502 -0.01465 1.46567 D40 -3.10249 -0.00337 0.00000 0.04054 0.04003 -3.06246 D41 0.00020 -0.00555 0.00000 -0.00752 -0.00763 -0.00743 D42 0.09336 0.01358 0.00000 0.11646 0.11591 0.20927 D43 -3.08713 0.01139 0.00000 0.06840 0.06825 -3.01889 D44 -0.04095 0.00395 0.00000 -0.01031 -0.00966 -0.05061 D45 3.13753 0.00600 0.00000 0.03532 0.03567 -3.10999 D46 3.04757 0.00042 0.00000 -0.06562 -0.06499 2.98258 D47 -0.05713 0.00247 0.00000 -0.01999 -0.01966 -0.07680 Item Value Threshold Converged? Maximum Force 0.038209 0.000450 NO RMS Force 0.008792 0.000300 NO Maximum Displacement 0.124998 0.001800 NO RMS Displacement 0.034384 0.001200 NO Predicted change in Energy=-8.953863D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276045 -3.258398 -0.815881 2 1 0 2.169845 -3.318279 -1.419950 3 1 0 0.363320 -3.251406 -1.397893 4 6 0 1.285677 -3.293206 0.520950 5 1 0 0.386931 -3.323961 1.120663 6 1 0 2.194835 -3.368331 1.099735 7 6 0 1.735691 -1.344922 1.448058 8 1 0 0.776325 -1.155088 0.996191 9 1 0 1.727335 -1.482151 2.517733 10 6 0 1.735502 -1.295759 -1.480028 11 1 0 1.737740 -1.328024 -2.559313 12 1 0 0.749422 -1.198303 -1.040138 13 6 0 2.861589 -1.286531 0.713289 14 6 0 2.858926 -1.233847 -0.741842 15 1 0 3.843062 -1.382410 1.182329 16 1 0 3.842969 -1.220116 -1.214523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080446 0.000000 3 H 1.082523 1.807897 0.000000 4 C 1.337318 2.132950 2.129424 0.000000 5 H 2.131906 3.103793 2.519712 1.080900 0.000000 6 H 2.127403 2.520307 3.099398 1.080373 1.808569 7 C 2.999680 3.508289 3.690192 2.204053 2.417216 8 H 2.820857 3.529735 3.208856 2.248742 2.207064 9 H 3.804168 4.367211 4.508096 2.731689 2.672218 10 C 2.122297 2.069504 2.390436 2.862874 3.563123 11 H 2.641791 2.333662 2.633880 3.681619 4.398940 12 H 2.138134 2.579953 2.119504 2.667055 3.052685 13 C 2.956444 3.026089 3.815648 2.558757 3.231254 14 C 2.570953 2.297721 3.275515 2.882832 3.734737 15 H 3.755230 3.649535 4.717976 3.260182 3.964627 16 H 3.301909 2.691437 4.033326 3.721467 4.671558 6 7 8 9 10 6 H 0.000000 7 C 2.103883 0.000000 8 H 2.630843 1.077313 0.000000 9 H 2.405607 1.078475 1.823865 0.000000 10 C 3.340916 2.928499 2.659224 4.002113 0.000000 11 H 4.214311 4.007406 3.687252 5.079395 1.079769 12 H 3.373025 2.680549 2.036965 3.700720 1.084138 13 C 2.219862 1.345712 2.108468 2.140284 2.465522 14 C 2.896281 2.463667 2.713704 3.459333 1.345672 15 H 2.582122 2.124390 3.080779 2.503908 3.396685 16 H 3.561877 3.397872 3.780978 4.298175 2.125472 11 12 13 14 15 11 H 0.000000 12 H 1.817001 0.000000 13 C 3.460445 2.746550 0.000000 14 C 2.137552 2.130787 1.456087 0.000000 15 H 4.293626 3.813642 1.092008 2.166340 0.000000 16 H 2.500418 3.098535 2.164250 1.091767 2.402341 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 1.193929 1.050573 -0.275016 2 1 0 1.579796 0.374346 -1.024140 3 1 0 1.937902 1.362571 0.446799 4 6 0 -0.051284 1.537965 -0.292673 5 1 0 -0.407356 2.282875 0.404942 6 1 0 -0.772938 1.277528 -1.053328 7 6 0 -1.548199 0.156726 0.549513 8 1 0 -0.965599 0.404851 1.421072 9 1 0 -2.511318 0.637194 0.481257 10 6 0 1.181981 -0.902608 0.555093 11 1 0 2.201501 -1.256932 0.524534 12 1 0 0.960011 -0.259045 1.398841 13 6 0 -1.123007 -0.785452 -0.312144 14 6 0 0.226661 -1.331435 -0.290073 15 1 0 -1.752084 -1.110038 -1.143642 16 1 0 0.449593 -2.067956 -1.064537 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3285354 4.0779415 2.5387005 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 145.4835399230 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999349 -0.000788 -0.001742 0.036035 Ang= -4.14 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(RPM6) = 0.130936048949 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 1.0062 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 -0.010259610 -0.027193630 -0.008127784 2 1 0.001961055 -0.020427086 -0.002020636 3 1 -0.002020173 -0.004478886 0.000246485 4 6 -0.009552121 -0.028002664 0.008391514 5 1 -0.001767778 -0.003227142 -0.000546391 6 1 0.001038683 -0.020724990 0.000575675 7 6 0.001558939 0.022247820 0.005442659 8 1 -0.007455635 0.006745673 0.003561021 9 1 -0.000377203 0.001311460 0.000721441 10 6 -0.001131544 0.026916753 -0.006448878 11 1 0.000241129 0.001384131 -0.001104012 12 1 -0.004167242 0.010690166 -0.002723891 13 6 0.015237230 0.015401743 -0.006966723 14 6 0.016530506 0.018318079 0.009303507 15 1 0.000291960 0.001154167 -0.000180931 16 1 -0.000128195 -0.000115593 -0.000123056 ------------------------------------------------------------------- Cartesian Forces: Max 0.028002664 RMS 0.010722238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032035246 RMS 0.007172571 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- 0.00433 0.00532 0.00637 0.00932 0.01199 Eigenvalues --- 0.01365 0.01556 0.01708 0.01776 0.01847 Eigenvalues --- 0.01941 0.02274 0.02539 0.02871 0.03876 Eigenvalues --- 0.04254 0.04933 0.05224 0.05814 0.06369 Eigenvalues --- 0.06777 0.07758 0.08291 0.09270 0.10952 Eigenvalues --- 0.11333 0.11464 0.12743 0.21522 0.23588 Eigenvalues --- 0.23698 0.25814 0.26162 0.26312 0.27490 Eigenvalues --- 0.27637 0.27791 0.28099 0.37037 0.66022 Eigenvalues --- 0.69505 0.78842 Eigenvectors required to have negative eigenvalues: R9 A19 D32 A12 D29 1 -0.38754 0.25652 0.25220 -0.23224 -0.22435 D42 D28 A18 R4 D1 1 -0.21542 -0.21495 0.20635 0.19397 -0.17460 RFO step: Lambda0=8.215567663D-03 Lambda=-3.39771976D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.262 Iteration 1 RMS(Cart)= 0.03006878 RMS(Int)= 0.00105171 Iteration 2 RMS(Cart)= 0.00093036 RMS(Int)= 0.00054483 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00054483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04175 0.00141 0.00000 -0.00086 -0.00088 2.04087 R2 2.04567 0.00154 0.00000 0.00049 0.00049 2.04616 R3 2.52716 0.01511 0.00000 0.01045 0.01030 2.53747 R4 4.01056 0.03204 0.00000 0.00197 0.00169 4.01225 R5 3.91080 0.02549 0.00000 0.04194 0.04216 3.95296 R6 2.04261 -0.00224 0.00000 -0.00032 -0.00021 2.04240 R7 2.04161 0.00675 0.00000 -0.00179 -0.00210 2.03951 R8 4.24951 0.01202 0.00000 0.11162 0.11194 4.36145 R9 4.17075 0.00889 0.00000 0.19112 0.19107 4.36181 R10 3.97576 0.02592 0.00000 0.07027 0.06995 4.04571 R11 2.03583 0.00864 0.00000 -0.00003 0.00017 2.03599 R12 2.03802 0.00055 0.00000 -0.00084 -0.00084 2.03718 R13 2.54303 0.01607 0.00000 0.00967 0.00982 2.55284 R14 2.04047 0.00106 0.00000 0.00036 0.00036 2.04082 R15 2.04872 0.00365 0.00000 0.00251 0.00251 2.05123 R16 2.54295 0.01671 0.00000 0.00914 0.00916 2.55211 R17 2.75161 -0.00397 0.00000 -0.01143 -0.01128 2.74032 R18 2.06360 0.00008 0.00000 -0.00164 -0.00164 2.06196 R19 2.06314 -0.00006 0.00000 -0.00164 -0.00164 2.06150 A1 1.97932 -0.00123 0.00000 0.00501 0.00458 1.98391 A2 2.15494 0.00159 0.00000 -0.00186 -0.00244 2.15250 A3 2.14562 -0.00023 0.00000 -0.00660 -0.00651 2.13912 A4 1.57911 0.00554 0.00000 0.01307 0.01293 1.59204 A5 1.91276 -0.00563 0.00000 0.00757 0.00748 1.92024 A6 2.15242 0.00082 0.00000 -0.00377 -0.00395 2.14847 A7 2.14528 -0.00016 0.00000 -0.00415 -0.00424 2.14104 A8 1.75675 -0.00087 0.00000 -0.04114 -0.04039 1.71636 A9 1.98285 -0.00036 0.00000 0.00461 0.00382 1.98667 A10 1.71480 -0.00214 0.00000 0.04324 0.04283 1.75763 A11 1.40825 0.00378 0.00000 -0.04674 -0.04729 1.36096 A12 1.86959 -0.01191 0.00000 0.07137 0.07224 1.94183 A13 1.61434 0.00087 0.00000 -0.05397 -0.05472 1.55961 A14 1.33743 0.01267 0.00000 0.02860 0.02938 1.36681 A15 2.01699 -0.00116 0.00000 0.01307 0.01400 2.03100 A16 2.10412 0.00228 0.00000 -0.01842 -0.02063 2.08349 A17 2.15742 -0.00138 0.00000 0.00063 0.00071 2.15813 A18 1.28637 0.00996 0.00000 -0.06398 -0.06484 1.22153 A19 1.53108 0.00956 0.00000 -0.08530 -0.08454 1.44654 A20 1.86044 -0.00364 0.00000 -0.01909 -0.01921 1.84124 A21 1.32765 0.00188 0.00000 0.03179 0.03190 1.35955 A22 1.62244 0.01195 0.00000 0.03488 0.03541 1.65785 A23 1.57018 -0.00242 0.00000 -0.02292 -0.02297 1.54721 A24 1.84104 -0.00197 0.00000 0.02866 0.02864 1.86968 A25 1.42410 0.01391 0.00000 0.04206 0.04257 1.46666 A26 1.99340 -0.00158 0.00000 0.00362 0.00350 1.99691 A27 2.15072 -0.00220 0.00000 -0.00416 -0.00406 2.14667 A28 2.13249 0.00247 0.00000 -0.00567 -0.00719 2.12530 A29 2.14801 -0.00105 0.00000 -0.01496 -0.01595 2.13206 A30 2.11021 0.00064 0.00000 0.00169 0.00164 2.11185 A31 2.01979 0.00019 0.00000 0.00887 0.00893 2.02872 A32 2.15085 -0.00249 0.00000 -0.01241 -0.01333 2.13751 A33 2.11244 0.00132 0.00000 0.00142 0.00169 2.11413 A34 2.01692 0.00107 0.00000 0.00866 0.00885 2.02578 D1 -3.04087 -0.00508 0.00000 0.05979 0.05966 -2.98122 D2 0.01772 -0.00043 0.00000 0.00805 0.00787 0.02559 D3 1.88872 -0.00382 0.00000 0.03042 0.03026 1.91898 D4 0.00778 -0.00328 0.00000 0.01151 0.01144 0.01922 D5 3.06637 0.00137 0.00000 -0.04023 -0.04035 3.02602 D6 -1.34581 -0.00202 0.00000 -0.01786 -0.01796 -1.36377 D7 1.82206 -0.00044 0.00000 0.03078 0.03048 1.85254 D8 -1.40253 0.00421 0.00000 -0.02096 -0.02131 -1.42384 D9 0.46848 0.00083 0.00000 0.00141 0.00108 0.46956 D10 -0.97492 0.00012 0.00000 -0.01570 -0.01572 -0.99064 D11 0.97167 -0.00059 0.00000 -0.00197 -0.00255 0.96912 D12 3.10895 -0.00134 0.00000 -0.02001 -0.02005 3.08890 D13 3.11864 -0.00060 0.00000 -0.01626 -0.01649 3.10215 D14 -1.21796 -0.00131 0.00000 -0.00253 -0.00332 -1.22128 D15 0.91933 -0.00206 0.00000 -0.02057 -0.02082 0.89850 D16 1.84816 -0.00444 0.00000 0.00027 -0.00007 1.84809 D17 -1.36910 -0.00015 0.00000 -0.04723 -0.04777 -1.41688 D18 -0.04457 -0.00173 0.00000 0.02151 0.02075 -0.02382 D19 -2.10733 0.00466 0.00000 -0.03794 -0.03657 -2.14390 D20 0.08958 0.00349 0.00000 -0.04074 -0.04028 0.04929 D21 0.09646 0.00330 0.00000 -0.04260 -0.04263 0.05383 D22 2.15133 -0.00014 0.00000 -0.03360 -0.03488 2.11645 D23 -1.96768 -0.00316 0.00000 -0.02214 -0.02391 -1.99159 D24 -0.04759 -0.00154 0.00000 0.02174 0.02140 -0.02619 D25 0.38348 -0.00415 0.00000 0.01911 0.01917 0.40264 D26 -1.81753 0.00447 0.00000 0.04090 0.04010 -1.77743 D27 -1.38647 0.00186 0.00000 0.03828 0.03787 -1.34859 D28 1.42389 0.00739 0.00000 0.09126 0.09027 1.51416 D29 1.85496 0.00478 0.00000 0.08863 0.08804 1.94300 D30 1.56581 -0.00777 0.00000 0.00505 0.00529 1.57111 D31 -1.46193 -0.00541 0.00000 0.05273 0.05292 -1.40902 D32 -0.21762 -0.00061 0.00000 -0.09619 -0.09563 -0.31325 D33 3.03782 0.00175 0.00000 -0.04851 -0.04801 2.98981 D34 3.03215 0.00252 0.00000 -0.04223 -0.04226 2.98989 D35 0.00440 0.00488 0.00000 0.00545 0.00537 0.00977 D36 -1.10645 0.00051 0.00000 0.03447 0.03456 -1.07190 D37 1.94857 -0.00082 0.00000 0.00108 0.00141 1.94998 D38 -1.58936 0.00390 0.00000 0.03541 0.03526 -1.55410 D39 1.46567 0.00258 0.00000 0.00201 0.00211 1.46778 D40 -3.06246 -0.00298 0.00000 0.03406 0.03385 -3.02861 D41 -0.00743 -0.00430 0.00000 0.00067 0.00070 -0.00673 D42 0.20927 0.01007 0.00000 0.09503 0.09488 0.30415 D43 -3.01889 0.00875 0.00000 0.06164 0.06173 -2.95715 D44 -0.05061 0.00329 0.00000 -0.01665 -0.01617 -0.06677 D45 -3.10999 0.00452 0.00000 0.01532 0.01567 -3.09431 D46 2.98258 0.00107 0.00000 -0.06239 -0.06201 2.92057 D47 -0.07680 0.00231 0.00000 -0.03041 -0.03017 -0.10696 Item Value Threshold Converged? Maximum Force 0.032035 0.000450 NO RMS Force 0.007173 0.000300 NO Maximum Displacement 0.124140 0.001800 NO RMS Displacement 0.030465 0.001200 NO Predicted change in Energy=-5.626478D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.265710 -3.258058 -0.804411 2 1 0 2.150822 -3.350807 -1.416235 3 1 0 0.343608 -3.252291 -1.371956 4 6 0 1.288191 -3.303925 0.537388 5 1 0 0.393311 -3.355498 1.141238 6 1 0 2.201712 -3.414531 1.101349 7 6 0 1.726796 -1.351711 1.421786 8 1 0 0.791158 -1.089396 0.956420 9 1 0 1.698405 -1.535704 2.483621 10 6 0 1.742367 -1.300040 -1.472912 11 1 0 1.743316 -1.355643 -2.551436 12 1 0 0.760861 -1.157321 -1.031878 13 6 0 2.870154 -1.261608 0.707951 14 6 0 2.872599 -1.197888 -0.740762 15 1 0 3.842882 -1.383352 1.187084 16 1 0 3.853321 -1.172957 -1.217865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079980 0.000000 3 H 1.082780 1.810439 0.000000 4 C 1.342770 2.136112 2.130844 0.000000 5 H 2.134508 3.103150 2.515804 1.080790 0.000000 6 H 2.128967 2.518904 3.097759 1.079262 1.809804 7 C 2.966937 3.497221 3.651084 2.187619 2.423232 8 H 2.833517 3.548543 3.209322 2.307979 2.308171 9 H 3.736961 4.325293 4.432563 2.661335 2.610921 10 C 2.123189 2.091816 2.403748 2.874567 3.588683 11 H 2.626669 2.331400 2.635835 3.680187 4.411097 12 H 2.172490 2.625092 2.163019 2.710827 3.112798 13 C 2.974439 3.065022 3.830439 2.588968 3.272134 14 C 2.613511 2.369026 3.318851 2.929062 3.787357 15 H 3.757976 3.675761 4.720862 3.261464 3.973789 16 H 3.348779 2.771441 4.082335 3.768531 4.722343 6 7 8 9 10 6 H 0.000000 7 C 2.140900 0.000000 8 H 2.723402 1.077401 0.000000 9 H 2.386207 1.078031 1.831565 0.000000 10 C 3.362869 2.895202 2.617408 3.963789 0.000000 11 H 4.218055 3.973259 3.644523 5.038476 1.079957 12 H 3.423698 2.644104 1.989689 3.657991 1.085466 13 C 2.288373 1.350906 2.100861 2.145024 2.455513 14 C 2.959217 2.452171 2.687861 3.448115 1.350519 15 H 2.612753 2.129297 3.074514 2.510578 3.390381 16 H 3.623702 3.394381 3.756507 4.298401 2.130100 11 12 13 14 15 11 H 0.000000 12 H 1.820332 0.000000 13 C 3.449959 2.736239 0.000000 14 C 2.139792 2.132096 1.450117 0.000000 15 H 4.287830 3.804437 1.091141 2.166204 0.000000 16 H 2.502781 3.098088 2.164081 1.090901 2.414157 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 1.271624 0.962553 -0.264719 2 1 0 1.618291 0.286183 -1.031987 3 1 0 2.030379 1.218921 0.463964 4 6 0 0.067265 1.555630 -0.293207 5 1 0 -0.221690 2.338104 0.394067 6 1 0 -0.651165 1.378089 -1.078792 7 6 0 -1.497925 0.284508 0.555385 8 1 0 -0.913062 0.406637 1.451941 9 1 0 -2.389608 0.885627 0.479824 10 6 0 1.098770 -0.995743 0.537234 11 1 0 2.092397 -1.416067 0.488866 12 1 0 0.915850 -0.375742 1.409229 13 6 0 -1.188939 -0.708108 -0.307278 14 6 0 0.099506 -1.373252 -0.289120 15 1 0 -1.842837 -0.946054 -1.147748 16 1 0 0.259638 -2.129228 -1.059135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3001360 4.0809810 2.5278755 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 145.2809063535 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999144 -0.002016 -0.002236 0.041266 Ang= -4.74 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(RPM6) = 0.125302392741 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0059 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 -0.009121954 -0.023479536 -0.006198747 2 1 0.001830515 -0.017072132 -0.001550316 3 1 -0.001491592 -0.003332557 0.000211559 4 6 -0.007681742 -0.023168069 0.005974858 5 1 -0.001531940 -0.001718561 -0.000423111 6 1 0.001389331 -0.017339768 0.000651232 7 6 0.003519767 0.020475316 0.003419668 8 1 -0.008242853 0.003834279 0.003951144 9 1 -0.000556063 0.002080658 0.000814097 10 6 -0.000095922 0.025580172 -0.004977842 11 1 0.000057422 0.001225388 -0.000848825 12 1 -0.003264568 0.007590863 -0.002919396 13 6 0.011981066 0.010300305 -0.004982585 14 6 0.012961051 0.013721403 0.007222328 15 1 0.000369918 0.001692005 -0.000139294 16 1 -0.000122436 -0.000389765 -0.000204770 ------------------------------------------------------------------- Cartesian Forces: Max 0.025580172 RMS 0.009030785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026829703 RMS 0.005883534 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- 0.00444 0.00538 0.00644 0.00947 0.01199 Eigenvalues --- 0.01358 0.01556 0.01704 0.01771 0.01843 Eigenvalues --- 0.01941 0.02282 0.02530 0.02859 0.03855 Eigenvalues --- 0.04247 0.04929 0.05155 0.05796 0.06342 Eigenvalues --- 0.06732 0.07697 0.08235 0.09255 0.10891 Eigenvalues --- 0.11249 0.11383 0.12700 0.21359 0.23538 Eigenvalues --- 0.23677 0.25784 0.26154 0.26298 0.27483 Eigenvalues --- 0.27622 0.27762 0.28099 0.37014 0.65953 Eigenvalues --- 0.69391 0.78807 Eigenvectors required to have negative eigenvalues: D32 R9 D42 R4 A19 1 0.27191 -0.26809 -0.25597 0.25561 0.22694 D1 D29 A12 D28 A18 1 -0.22550 -0.21447 -0.21240 -0.19737 0.19358 RFO step: Lambda0=9.933596137D-03 Lambda=-2.53779967D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.03488517 RMS(Int)= 0.00120714 Iteration 2 RMS(Cart)= 0.00104373 RMS(Int)= 0.00059172 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00059172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00059172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04087 0.00117 0.00000 -0.00193 -0.00207 2.03879 R2 2.04616 0.00114 0.00000 0.00069 0.00069 2.04684 R3 2.53747 0.01225 0.00000 0.01256 0.01220 2.54967 R4 4.01225 0.02683 0.00000 -0.02661 -0.02694 3.98530 R5 3.95296 0.02137 0.00000 0.04305 0.04334 3.99630 R6 2.04240 -0.00149 0.00000 0.00031 0.00024 2.04263 R7 2.03951 0.00580 0.00000 -0.00171 -0.00175 2.03776 R8 4.36145 0.01019 0.00000 0.09534 0.09560 4.45705 R9 4.36181 0.00672 0.00000 0.15508 0.15488 4.51669 R10 4.04571 0.02150 0.00000 0.09562 0.09534 4.14106 R11 2.03599 0.00697 0.00000 0.00260 0.00281 2.03880 R12 2.03718 0.00046 0.00000 0.00020 0.00020 2.03739 R13 2.55284 0.01298 0.00000 0.01275 0.01329 2.56613 R14 2.04082 0.00078 0.00000 0.00044 0.00044 2.04127 R15 2.05123 0.00276 0.00000 0.00260 0.00260 2.05383 R16 2.55211 0.01343 0.00000 0.01118 0.01104 2.56315 R17 2.74032 -0.00285 0.00000 -0.01339 -0.01301 2.72731 R18 2.06196 0.00008 0.00000 -0.00164 -0.00164 2.06031 R19 2.06150 -0.00003 0.00000 -0.00161 -0.00161 2.05990 A1 1.98391 -0.00105 0.00000 0.00662 0.00560 1.98950 A2 2.15250 0.00119 0.00000 -0.00422 -0.00516 2.14734 A3 2.13912 0.00005 0.00000 -0.00994 -0.00987 2.12925 A4 1.59204 0.00436 0.00000 0.01635 0.01645 1.60849 A5 1.92024 -0.00465 0.00000 0.00917 0.00874 1.92898 A6 2.14847 0.00105 0.00000 -0.00613 -0.00660 2.14187 A7 2.14104 -0.00060 0.00000 -0.00673 -0.00714 2.13390 A8 1.71636 -0.00015 0.00000 -0.03831 -0.03775 1.67860 A9 1.98667 -0.00004 0.00000 0.00587 0.00495 1.99162 A10 1.75763 -0.00186 0.00000 0.06359 0.06342 1.82105 A11 1.36096 0.00342 0.00000 -0.06651 -0.06668 1.29428 A12 1.94183 -0.01025 0.00000 0.06986 0.07020 2.01203 A13 1.55961 0.00134 0.00000 -0.03857 -0.03884 1.52077 A14 1.36681 0.00978 0.00000 0.02671 0.02693 1.39374 A15 2.03100 -0.00139 0.00000 0.00382 0.00426 2.03526 A16 2.08349 0.00212 0.00000 -0.00849 -0.01070 2.07279 A17 2.15813 -0.00100 0.00000 -0.00418 -0.00431 2.15382 A18 1.22153 0.00854 0.00000 -0.06513 -0.06580 1.15573 A19 1.44654 0.00841 0.00000 -0.08076 -0.07995 1.36660 A20 1.84124 -0.00282 0.00000 -0.03550 -0.03564 1.80559 A21 1.35955 0.00139 0.00000 0.05630 0.05720 1.41675 A22 1.65785 0.00917 0.00000 0.03917 0.03935 1.69720 A23 1.54721 -0.00176 0.00000 -0.04874 -0.04870 1.49851 A24 1.86968 -0.00179 0.00000 0.05324 0.05352 1.92320 A25 1.46666 0.01071 0.00000 0.05491 0.05516 1.52182 A26 1.99691 -0.00142 0.00000 0.00660 0.00668 2.00359 A27 2.14667 -0.00167 0.00000 -0.00420 -0.00382 2.14285 A28 2.12530 0.00163 0.00000 -0.01367 -0.01641 2.10889 A29 2.13206 -0.00055 0.00000 -0.01397 -0.01457 2.11749 A30 2.11185 0.00041 0.00000 -0.00081 -0.00092 2.11094 A31 2.02872 -0.00003 0.00000 0.00882 0.00868 2.03740 A32 2.13751 -0.00158 0.00000 -0.01412 -0.01542 2.12209 A33 2.11413 0.00084 0.00000 0.00027 0.00044 2.11458 A34 2.02578 0.00067 0.00000 0.00931 0.00953 2.03530 D1 -2.98122 -0.00437 0.00000 0.09019 0.08999 -2.89123 D2 0.02559 -0.00045 0.00000 0.02368 0.02350 0.04909 D3 1.91898 -0.00310 0.00000 0.07252 0.07228 1.99126 D4 0.01922 -0.00267 0.00000 0.02159 0.02155 0.04076 D5 3.02602 0.00125 0.00000 -0.04491 -0.04494 2.98108 D6 -1.36377 -0.00140 0.00000 0.00393 0.00384 -1.35993 D7 1.85254 -0.00047 0.00000 0.04447 0.04419 1.89674 D8 -1.42384 0.00345 0.00000 -0.02203 -0.02229 -1.44613 D9 0.46956 0.00081 0.00000 0.02681 0.02648 0.49604 D10 -0.99064 0.00009 0.00000 -0.04061 -0.04066 -1.03130 D11 0.96912 -0.00077 0.00000 -0.01760 -0.01891 0.95021 D12 3.08890 -0.00096 0.00000 -0.04097 -0.04074 3.04816 D13 3.10215 -0.00065 0.00000 -0.03985 -0.04016 3.06199 D14 -1.22128 -0.00151 0.00000 -0.01684 -0.01841 -1.23969 D15 0.89850 -0.00170 0.00000 -0.04021 -0.04024 0.85827 D16 1.84809 -0.00331 0.00000 0.01356 0.01305 1.86114 D17 -1.41688 0.00036 0.00000 -0.04807 -0.04891 -1.46578 D18 -0.02382 -0.00153 0.00000 0.01778 0.01712 -0.00670 D19 -2.14390 0.00442 0.00000 -0.03522 -0.03360 -2.17750 D20 0.04929 0.00314 0.00000 -0.03523 -0.03499 0.01431 D21 0.05383 0.00320 0.00000 -0.03828 -0.03814 0.01569 D22 2.11645 0.00026 0.00000 -0.03722 -0.03799 2.07846 D23 -1.99159 -0.00265 0.00000 -0.03572 -0.03710 -2.02869 D24 -0.02619 -0.00151 0.00000 0.01895 0.01865 -0.00754 D25 0.40264 -0.00385 0.00000 0.01916 0.01932 0.42196 D26 -1.77743 0.00343 0.00000 0.02389 0.02341 -1.75402 D27 -1.34859 0.00109 0.00000 0.02409 0.02408 -1.32451 D28 1.51416 0.00543 0.00000 0.08653 0.08613 1.60029 D29 1.94300 0.00309 0.00000 0.08674 0.08680 2.02980 D30 1.57111 -0.00626 0.00000 -0.01657 -0.01633 1.55478 D31 -1.40902 -0.00494 0.00000 0.02790 0.02782 -1.38119 D32 -0.31325 0.00045 0.00000 -0.11108 -0.11067 -0.42392 D33 2.98981 0.00177 0.00000 -0.06662 -0.06652 2.92329 D34 2.98989 0.00260 0.00000 -0.04430 -0.04413 2.94575 D35 0.00977 0.00392 0.00000 0.00017 0.00001 0.00978 D36 -1.07190 0.00010 0.00000 0.02475 0.02453 -1.04736 D37 1.94998 -0.00061 0.00000 -0.02158 -0.02154 1.92844 D38 -1.55410 0.00271 0.00000 0.02000 0.01982 -1.53428 D39 1.46778 0.00200 0.00000 -0.02633 -0.02625 1.44153 D40 -3.02861 -0.00255 0.00000 0.04160 0.04138 -2.98723 D41 -0.00673 -0.00326 0.00000 -0.00472 -0.00469 -0.01142 D42 0.30415 0.00731 0.00000 0.11550 0.11481 0.41896 D43 -2.95715 0.00660 0.00000 0.06917 0.06874 -2.88842 D44 -0.06677 0.00284 0.00000 0.01051 0.01038 -0.05639 D45 -3.09431 0.00349 0.00000 0.05513 0.05495 -3.03936 D46 2.92057 0.00162 0.00000 -0.03269 -0.03272 2.88785 D47 -0.10696 0.00227 0.00000 0.01194 0.01185 -0.09511 Item Value Threshold Converged? Maximum Force 0.026830 0.000450 NO RMS Force 0.005884 0.000300 NO Maximum Displacement 0.126999 0.001800 NO RMS Displacement 0.035160 0.001200 NO Predicted change in Energy=-3.448289D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.250848 -3.246560 -0.798192 2 1 0 2.114873 -3.392850 -1.427514 3 1 0 0.311109 -3.232836 -1.336617 4 6 0 1.302330 -3.311469 0.548489 5 1 0 0.417219 -3.390326 1.163905 6 1 0 2.225616 -3.471101 1.082217 7 6 0 1.710469 -1.364220 1.394794 8 1 0 0.791160 -1.041074 0.931715 9 1 0 1.667990 -1.587048 2.448799 10 6 0 1.752651 -1.309685 -1.464751 11 1 0 1.756915 -1.407377 -2.540508 12 1 0 0.780679 -1.090116 -1.030837 13 6 0 2.872625 -1.226642 0.705981 14 6 0 2.887594 -1.166726 -0.735927 15 1 0 3.836012 -1.347799 1.201863 16 1 0 3.867125 -1.154903 -1.214039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078882 0.000000 3 H 1.083143 1.813128 0.000000 4 C 1.349227 2.138092 2.131273 0.000000 5 H 2.136687 3.097981 2.507723 1.080915 0.000000 6 H 2.129912 2.513391 3.094004 1.078334 1.812042 7 C 2.926371 3.499186 3.593124 2.162080 2.414728 8 H 2.840434 3.584554 3.190548 2.358570 2.390132 9 H 3.670277 4.299584 4.345010 2.592009 2.543067 10 C 2.108932 2.114750 2.406859 2.874555 3.608639 11 H 2.583479 2.304126 2.621451 3.657064 4.410164 12 H 2.219333 2.690727 2.214779 2.775032 3.199994 13 C 2.995458 3.133440 3.841664 2.614792 3.304579 14 C 2.647362 2.455813 3.356771 2.960188 3.828382 15 H 3.780025 3.749423 4.735206 3.271459 3.982650 16 H 3.375332 2.850326 4.120446 3.786219 4.749061 6 7 8 9 10 6 H 0.000000 7 C 2.191353 0.000000 8 H 2.825836 1.078887 0.000000 9 H 2.393355 1.078138 1.835337 0.000000 10 C 3.373790 2.860377 2.596087 3.924280 0.000000 11 H 4.195565 3.935813 3.622595 4.993333 1.080192 12 H 3.495987 2.612150 1.963193 3.625207 1.086840 13 C 2.365961 1.357938 2.101877 2.149058 2.444037 14 C 3.008987 2.442253 2.681763 3.436071 1.356362 15 H 2.667602 2.134343 3.072163 2.512451 3.384180 16 H 3.651317 3.391311 3.752170 4.294104 2.134904 11 12 13 14 15 11 H 0.000000 12 H 1.825595 0.000000 13 C 3.437610 2.722391 0.000000 14 C 2.143096 2.128833 1.443230 0.000000 15 H 4.281534 3.792941 1.090272 2.165020 0.000000 16 H 2.505244 3.092556 2.163482 1.090051 2.423790 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 1.533568 0.445680 -0.243732 2 1 0 1.665427 -0.281754 -1.029505 3 1 0 2.315653 0.431288 0.505490 4 6 0 0.620026 1.436713 -0.304630 5 1 0 0.635825 2.287674 0.361698 6 1 0 -0.068098 1.535422 -1.128975 7 6 0 -1.257852 0.802421 0.558989 8 1 0 -0.713619 0.662508 1.479985 9 1 0 -1.837626 1.707355 0.473323 10 6 0 0.662015 -1.317515 0.517277 11 1 0 1.456999 -2.044667 0.439403 12 1 0 0.671017 -0.728340 1.430520 13 6 0 -1.380183 -0.247382 -0.293622 14 6 0 -0.427820 -1.331773 -0.290048 15 1 0 -2.082107 -0.213825 -1.127210 16 1 0 -0.541992 -2.084533 -1.070131 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3343010 4.0508515 2.5245534 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 145.1505297026 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.982924 -0.001130 -0.001319 0.184006 Ang= -21.21 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(RPM6) = 0.121733343230 A.U. after 14 cycles NFock= 13 Conv=0.66D-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 -0.007965871 -0.018127199 -0.006778151 2 1 0.001943912 -0.013889770 -0.001543753 3 1 -0.001058216 -0.002316357 -0.000005796 4 6 -0.005554408 -0.016886767 0.006271278 5 1 -0.001287337 -0.000353863 -0.000132025 6 1 0.001754624 -0.013970295 0.000775248 7 6 0.003973557 0.016994117 0.002115064 8 1 -0.007902348 0.000974878 0.003741541 9 1 -0.000559814 0.002867595 0.001005027 10 6 -0.000954029 0.022573982 -0.003804907 11 1 -0.000121674 0.001585402 -0.000718978 12 1 -0.002856619 0.004285714 -0.003277803 13 6 0.009042857 0.005791968 -0.005212692 14 6 0.011228522 0.008609369 0.007810039 15 1 0.000390901 0.001988339 -0.000061824 16 1 -0.000074057 -0.000127114 -0.000182268 ------------------------------------------------------------------- Cartesian Forces: Max 0.022573982 RMS 0.007315379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020335621 RMS 0.004620741 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- -0.00014 0.00545 0.00644 0.00975 0.01193 Eigenvalues --- 0.01361 0.01553 0.01697 0.01781 0.01833 Eigenvalues --- 0.01944 0.02338 0.02521 0.02839 0.03832 Eigenvalues --- 0.04232 0.04923 0.05064 0.05768 0.06297 Eigenvalues --- 0.06734 0.07642 0.08147 0.09225 0.10818 Eigenvalues --- 0.11161 0.11295 0.12653 0.21106 0.23486 Eigenvalues --- 0.23643 0.25753 0.26146 0.26282 0.27473 Eigenvalues --- 0.27600 0.27735 0.28098 0.36953 0.65843 Eigenvalues --- 0.69239 0.78682 Eigenvectors required to have negative eigenvalues: R4 D32 D1 D42 D3 1 0.30928 0.27338 -0.25580 -0.25547 -0.22992 D29 A12 A19 A11 D28 1 -0.21817 -0.20523 0.20476 0.20276 -0.19525 RFO step: Lambda0=8.457111510D-03 Lambda=-1.62564687D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.03560707 RMS(Int)= 0.00143671 Iteration 2 RMS(Cart)= 0.00122165 RMS(Int)= 0.00063088 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00063088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03879 0.00137 0.00000 -0.00127 -0.00089 2.03791 R2 2.04684 0.00089 0.00000 0.00094 0.00094 2.04779 R3 2.54967 0.01199 0.00000 0.02056 0.02036 2.57003 R4 3.98530 0.02034 0.00000 -0.04634 -0.04661 3.93869 R5 3.99630 0.01725 0.00000 0.08679 0.08672 4.08302 R6 2.04263 -0.00067 0.00000 0.00108 0.00094 2.04357 R7 2.03776 0.00482 0.00000 -0.00106 -0.00073 2.03702 R8 4.45705 0.00748 0.00000 0.07134 0.07196 4.52901 R9 4.51669 0.00447 0.00000 0.10605 0.10580 4.62250 R10 4.14106 0.01641 0.00000 0.11986 0.11942 4.26047 R11 2.03880 0.00532 0.00000 0.00423 0.00409 2.04289 R12 2.03739 0.00041 0.00000 0.00090 0.00090 2.03829 R13 2.56613 0.01021 0.00000 0.01591 0.01633 2.58247 R14 2.04127 0.00057 0.00000 0.00175 0.00175 2.04301 R15 2.05383 0.00211 0.00000 0.00123 0.00123 2.05506 R16 2.56315 0.01210 0.00000 0.01640 0.01620 2.57936 R17 2.72731 -0.00338 0.00000 -0.02331 -0.02309 2.70422 R18 2.06031 0.00010 0.00000 -0.00137 -0.00137 2.05894 R19 2.05990 0.00001 0.00000 -0.00062 -0.00062 2.05928 A1 1.98950 -0.00105 0.00000 0.00495 0.00306 1.99257 A2 2.14734 0.00080 0.00000 -0.00764 -0.00929 2.13805 A3 2.12925 0.00051 0.00000 -0.01307 -0.01333 2.11591 A4 1.60849 0.00308 0.00000 0.00976 0.01002 1.61851 A5 1.92898 -0.00399 0.00000 0.00878 0.00832 1.93730 A6 2.14187 0.00127 0.00000 -0.00962 -0.01067 2.13120 A7 2.13390 -0.00093 0.00000 -0.01108 -0.01203 2.12187 A8 1.67860 0.00029 0.00000 -0.03092 -0.03053 1.64808 A9 1.99162 0.00012 0.00000 0.00642 0.00502 1.99664 A10 1.82105 -0.00142 0.00000 0.08895 0.08917 1.91022 A11 1.29428 0.00275 0.00000 -0.08936 -0.08903 1.20525 A12 2.01203 -0.00823 0.00000 0.06766 0.06756 2.07959 A13 1.52077 0.00164 0.00000 -0.02548 -0.02534 1.49544 A14 1.39374 0.00704 0.00000 0.03110 0.03100 1.42474 A15 2.03526 -0.00140 0.00000 -0.00177 -0.00197 2.03329 A16 2.07279 0.00187 0.00000 -0.00645 -0.00886 2.06393 A17 2.15382 -0.00073 0.00000 -0.00803 -0.00858 2.14524 A18 1.15573 0.00686 0.00000 -0.06698 -0.06760 1.08812 A19 1.36660 0.00691 0.00000 -0.07254 -0.07198 1.29462 A20 1.80559 -0.00170 0.00000 -0.02128 -0.02145 1.78414 A21 1.41675 0.00076 0.00000 0.06217 0.06299 1.47974 A22 1.69720 0.00640 0.00000 0.03200 0.03156 1.72876 A23 1.49851 -0.00099 0.00000 -0.04014 -0.03958 1.45893 A24 1.92320 -0.00165 0.00000 0.05394 0.05298 1.97618 A25 1.52182 0.00750 0.00000 0.05149 0.05150 1.57331 A26 2.00359 -0.00151 0.00000 -0.00301 -0.00339 2.00020 A27 2.14285 -0.00122 0.00000 -0.01380 -0.01366 2.12919 A28 2.10889 0.00131 0.00000 -0.00091 -0.00358 2.10530 A29 2.11749 -0.00005 0.00000 -0.01555 -0.01603 2.10146 A30 2.11094 0.00023 0.00000 -0.00229 -0.00227 2.10867 A31 2.03740 -0.00020 0.00000 0.01211 0.01209 2.04949 A32 2.12209 -0.00055 0.00000 -0.00963 -0.01075 2.11134 A33 2.11458 0.00039 0.00000 -0.00639 -0.00608 2.10850 A34 2.03530 0.00017 0.00000 0.01142 0.01174 2.04704 D1 -2.89123 -0.00347 0.00000 0.11465 0.11444 -2.77679 D2 0.04909 -0.00052 0.00000 0.02531 0.02518 0.07427 D3 1.99126 -0.00241 0.00000 0.10906 0.10891 2.10017 D4 0.04076 -0.00203 0.00000 0.01964 0.01960 0.06037 D5 2.98108 0.00092 0.00000 -0.06970 -0.06965 2.91143 D6 -1.35993 -0.00097 0.00000 0.01405 0.01408 -1.34586 D7 1.89674 -0.00075 0.00000 0.03162 0.03129 1.92802 D8 -1.44613 0.00220 0.00000 -0.05772 -0.05797 -1.50410 D9 0.49604 0.00031 0.00000 0.02603 0.02576 0.52180 D10 -1.03130 0.00008 0.00000 -0.05485 -0.05526 -1.08657 D11 0.95021 -0.00121 0.00000 -0.04454 -0.04574 0.90447 D12 3.04816 -0.00052 0.00000 -0.04533 -0.04532 3.00284 D13 3.06199 -0.00073 0.00000 -0.04780 -0.04800 3.01399 D14 -1.23969 -0.00202 0.00000 -0.03749 -0.03848 -1.27816 D15 0.85827 -0.00133 0.00000 -0.03827 -0.03806 0.82021 D16 1.86114 -0.00238 0.00000 0.03029 0.02999 1.89113 D17 -1.46578 0.00047 0.00000 -0.05350 -0.05438 -1.52016 D18 -0.00670 -0.00126 0.00000 0.00895 0.00858 0.00188 D19 -2.17750 0.00403 0.00000 -0.02269 -0.02143 -2.19893 D20 0.01431 0.00268 0.00000 -0.01866 -0.01844 -0.00413 D21 0.01569 0.00289 0.00000 -0.02059 -0.02019 -0.00450 D22 2.07846 0.00054 0.00000 -0.02227 -0.02261 2.05586 D23 -2.02869 -0.00194 0.00000 -0.02988 -0.03118 -2.05987 D24 -0.00754 -0.00138 0.00000 0.00999 0.00967 0.00213 D25 0.42196 -0.00327 0.00000 0.01188 0.01216 0.43412 D26 -1.75402 0.00223 0.00000 0.00287 0.00258 -1.75143 D27 -1.32451 0.00034 0.00000 0.00476 0.00507 -1.31945 D28 1.60029 0.00364 0.00000 0.08380 0.08343 1.68373 D29 2.02980 0.00174 0.00000 0.08569 0.08592 2.11572 D30 1.55478 -0.00439 0.00000 -0.02015 -0.02013 1.53465 D31 -1.38119 -0.00426 0.00000 0.01198 0.01174 -1.36945 D32 -0.42392 0.00125 0.00000 -0.11330 -0.11278 -0.53670 D33 2.92329 0.00139 0.00000 -0.08117 -0.08091 2.84238 D34 2.94575 0.00281 0.00000 -0.02735 -0.02726 2.91850 D35 0.00978 0.00295 0.00000 0.00478 0.00461 0.01439 D36 -1.04736 -0.00036 0.00000 0.01991 0.01917 -1.02820 D37 1.92844 -0.00026 0.00000 -0.01274 -0.01328 1.91516 D38 -1.53428 0.00139 0.00000 0.01558 0.01561 -1.51866 D39 1.44153 0.00149 0.00000 -0.01708 -0.01684 1.42469 D40 -2.98723 -0.00249 0.00000 0.02817 0.02820 -2.95903 D41 -0.01142 -0.00239 0.00000 -0.00449 -0.00425 -0.01568 D42 0.41896 0.00437 0.00000 0.11115 0.11093 0.52989 D43 -2.88842 0.00446 0.00000 0.07849 0.07848 -2.80994 D44 -0.05639 0.00201 0.00000 0.01759 0.01747 -0.03892 D45 -3.03936 0.00190 0.00000 0.05035 0.05034 -2.98902 D46 2.88785 0.00193 0.00000 -0.01470 -0.01483 2.87303 D47 -0.09511 0.00182 0.00000 0.01806 0.01804 -0.07707 Item Value Threshold Converged? Maximum Force 0.020336 0.000450 NO RMS Force 0.004621 0.000300 NO Maximum Displacement 0.144253 0.001800 NO RMS Displacement 0.035769 0.001200 NO Predicted change in Energy=-2.147031D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242390 -3.228104 -0.793304 2 1 0 2.076483 -3.457174 -1.437348 3 1 0 0.284858 -3.201687 -1.299973 4 6 0 1.321080 -3.311472 0.561858 5 1 0 0.441832 -3.409786 1.183718 6 1 0 2.247449 -3.547436 1.059985 7 6 0 1.694908 -1.383541 1.368582 8 1 0 0.787812 -1.002601 0.920552 9 1 0 1.646837 -1.630023 2.417558 10 6 0 1.757900 -1.320227 -1.455438 11 1 0 1.778630 -1.448251 -2.528747 12 1 0 0.790998 -1.027337 -1.053002 13 6 0 2.873667 -1.194908 0.703381 14 6 0 2.897770 -1.140645 -0.726399 15 1 0 3.828182 -1.302056 1.217706 16 1 0 3.874418 -1.135483 -1.209750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078413 0.000000 3 H 1.083642 1.814956 0.000000 4 C 1.360002 2.142122 2.133594 0.000000 5 H 2.140682 3.089387 2.497332 1.081412 0.000000 6 H 2.132322 2.504805 3.088804 1.077947 1.815078 7 C 2.877661 3.509813 3.523504 2.123080 2.389569 8 H 2.845489 3.639409 3.165388 2.396648 2.446119 9 H 3.609304 4.287583 4.259713 2.525275 2.478297 10 C 2.084266 2.160640 2.394559 2.867988 3.614338 11 H 2.543068 2.305568 2.610705 3.637690 4.406478 12 H 2.261543 2.775663 2.246102 2.847110 3.286472 13 C 3.005830 3.214976 3.839600 2.628764 3.324189 14 C 2.665003 2.558567 3.377009 2.976248 3.850868 15 H 3.800018 3.842173 4.743675 3.279246 3.988866 16 H 3.388223 2.945270 4.142738 3.793819 4.762751 6 7 8 9 10 6 H 0.000000 7 C 2.254545 0.000000 8 H 2.937034 1.081049 0.000000 9 H 2.424915 1.078617 1.836466 0.000000 10 C 3.395213 2.825431 2.585978 3.886953 0.000000 11 H 4.183942 3.898765 3.616350 4.951398 1.081116 12 H 3.596785 2.609214 1.973712 3.624979 1.087491 13 C 2.460428 1.366582 2.105929 2.152403 2.433339 14 C 3.067039 2.427925 2.680192 3.418887 1.364937 15 H 2.750514 2.140155 3.069499 2.511070 3.381138 16 H 3.690020 3.385202 3.752730 4.285330 2.138724 11 12 13 14 15 11 H 0.000000 12 H 1.824941 0.000000 13 C 3.421979 2.729555 0.000000 14 C 2.143724 2.134947 1.431012 0.000000 15 H 4.272931 3.802113 1.089545 2.161310 0.000000 16 H 2.495977 3.089295 2.159886 1.089723 2.433604 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 1.537917 -0.409583 -0.224111 2 1 0 1.361974 -1.092620 -1.039880 3 1 0 2.190558 -0.799535 0.548079 4 6 0 1.266601 0.920119 -0.312920 5 1 0 1.728839 1.646068 0.341898 6 1 0 0.797332 1.343321 -1.186221 7 6 0 -0.627602 1.315387 0.560707 8 1 0 -0.293300 0.912601 1.506578 9 1 0 -0.631656 2.390157 0.469781 10 6 0 -0.110127 -1.461545 0.498034 11 1 0 0.206862 -2.488994 0.385426 12 1 0 0.146137 -1.010851 1.453984 13 6 0 -1.327581 0.496402 -0.280032 14 6 0 -1.078284 -0.912675 -0.292199 15 1 0 -1.917219 0.908825 -1.098166 16 1 0 -1.555067 -1.497600 -1.078352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3850615 4.0318871 2.5321703 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 145.0885518983 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.963142 -0.002186 -0.000897 0.268982 Ang= -31.21 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(RPM6) = 0.119109855662 A.U. after 15 cycles NFock= 14 Conv=0.48D-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 -0.005485615 -0.008947427 -0.010337477 2 1 0.001861767 -0.010564072 -0.001291155 3 1 -0.000734221 -0.001630204 -0.000219106 4 6 -0.003148299 -0.006451649 0.009132432 5 1 -0.000994106 0.000188442 0.000093104 6 1 0.001791521 -0.010388114 0.000971197 7 6 0.000572276 0.008443830 0.001578875 8 1 -0.007109468 -0.001240993 0.003378870 9 1 -0.000504163 0.003467716 0.001328171 10 6 -0.004547149 0.013546985 -0.003234866 11 1 -0.000334038 0.001680177 -0.000669818 12 1 -0.001978168 0.002200622 -0.002663211 13 6 0.009173697 0.002240010 -0.007796113 14 6 0.011067443 0.004919072 0.009754348 15 1 0.000365553 0.002282019 0.000071580 16 1 0.000002969 0.000253586 -0.000096831 ------------------------------------------------------------------- Cartesian Forces: Max 0.013546985 RMS 0.005338125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013447918 RMS 0.003366073 Search for a saddle point. Step number 6 out of a maximum of 100 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 --- -0.01332 0.00590 0.00672 0.00996 0.01202 Eigenvalues --- 0.01400 0.01536 0.01688 0.01797 0.01806 Eigenvalues --- 0.01962 0.02379 0.02548 0.02813 0.03795 Eigenvalues --- 0.04193 0.04871 0.04980 0.05718 0.06196 Eigenvalues --- 0.06765 0.07657 0.08019 0.09162 0.10759 Eigenvalues --- 0.11060 0.11297 0.12600 0.20756 0.23436 Eigenvalues --- 0.23567 0.25723 0.26138 0.26267 0.27458 Eigenvalues --- 0.27570 0.27714 0.28097 0.36828 0.65692 Eigenvalues --- 0.69054 0.78304 Eigenvectors required to have negative eigenvalues: R4 D1 D3 D42 D32 1 -0.37031 0.28770 0.26113 0.25942 -0.25430 A11 D29 A10 D5 D43 1 -0.21007 0.20721 0.20670 -0.19257 0.19102 RFO step: Lambda0=1.074461198D-03 Lambda=-7.90191180D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.897 Iteration 1 RMS(Cart)= 0.03575827 RMS(Int)= 0.00148987 Iteration 2 RMS(Cart)= 0.00116876 RMS(Int)= 0.00062347 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00062347 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03791 0.00155 0.00000 0.00001 0.00075 2.03866 R2 2.04779 0.00071 0.00000 -0.00086 -0.00086 2.04693 R3 2.57003 0.01345 0.00000 0.02973 0.02978 2.59981 R4 3.93869 0.01118 0.00000 -0.00854 -0.00850 3.93019 R5 4.08302 0.01165 0.00000 0.18421 0.18395 4.26697 R6 2.04357 0.00024 0.00000 0.00008 0.00014 2.04372 R7 2.03702 0.00385 0.00000 0.00512 0.00569 2.04272 R8 4.52901 0.00359 0.00000 0.01779 0.01804 4.54704 R9 4.62250 0.00161 0.00000 0.00043 0.00034 4.62284 R10 4.26047 0.00993 0.00000 0.16057 0.16009 4.42056 R11 2.04289 0.00410 0.00000 0.00858 0.00832 2.05120 R12 2.03829 0.00052 0.00000 0.00266 0.00266 2.04095 R13 2.58247 0.01057 0.00000 0.02136 0.02155 2.60402 R14 2.04301 0.00046 0.00000 0.00113 0.00113 2.04414 R15 2.05506 0.00137 0.00000 -0.00081 -0.00081 2.05425 R16 2.57936 0.01238 0.00000 0.02250 0.02230 2.60166 R17 2.70422 -0.00463 0.00000 -0.03295 -0.03297 2.67125 R18 2.05894 0.00013 0.00000 -0.00043 -0.00043 2.05851 R19 2.05928 0.00005 0.00000 -0.00028 -0.00028 2.05900 A1 1.99257 -0.00057 0.00000 0.00555 0.00313 1.99570 A2 2.13805 0.00013 0.00000 -0.02162 -0.02346 2.11459 A3 2.11591 0.00057 0.00000 -0.00980 -0.01044 2.10547 A4 1.61851 0.00209 0.00000 0.00488 0.00502 1.62353 A5 1.93730 -0.00320 0.00000 -0.00872 -0.00911 1.92819 A6 2.13120 0.00122 0.00000 -0.00846 -0.00964 2.12156 A7 2.12187 -0.00118 0.00000 -0.02248 -0.02388 2.09800 A8 1.64808 0.00057 0.00000 0.00479 0.00475 1.65283 A9 1.99664 0.00022 0.00000 0.00819 0.00664 2.00329 A10 1.91022 -0.00030 0.00000 0.08632 0.08692 1.99714 A11 1.20525 0.00125 0.00000 -0.07325 -0.07306 1.13219 A12 2.07959 -0.00517 0.00000 -0.00231 -0.00330 2.07630 A13 1.49544 0.00173 0.00000 0.03746 0.03865 1.53409 A14 1.42474 0.00417 0.00000 0.02784 0.02761 1.45235 A15 2.03329 -0.00143 0.00000 -0.02906 -0.02967 2.00362 A16 2.06393 0.00156 0.00000 0.02457 0.02397 2.08791 A17 2.14524 -0.00050 0.00000 -0.01686 -0.01819 2.12705 A18 1.08812 0.00422 0.00000 -0.01063 -0.01096 1.07717 A19 1.29462 0.00452 0.00000 0.00304 0.00277 1.29739 A20 1.78414 -0.00077 0.00000 -0.01043 -0.01090 1.77324 A21 1.47974 0.00023 0.00000 0.06189 0.06267 1.54241 A22 1.72876 0.00401 0.00000 0.01517 0.01480 1.74355 A23 1.45893 -0.00029 0.00000 -0.01176 -0.01087 1.44805 A24 1.97618 -0.00109 0.00000 0.04399 0.04298 2.01916 A25 1.57331 0.00436 0.00000 0.02560 0.02560 1.59892 A26 2.00020 -0.00126 0.00000 -0.00574 -0.00626 1.99394 A27 2.12919 -0.00089 0.00000 -0.01506 -0.01517 2.11402 A28 2.10530 0.00095 0.00000 -0.00005 -0.00173 2.10357 A29 2.10146 0.00026 0.00000 -0.00247 -0.00261 2.09885 A30 2.10867 0.00017 0.00000 -0.00647 -0.00647 2.10219 A31 2.04949 -0.00026 0.00000 0.01324 0.01316 2.06265 A32 2.11134 0.00005 0.00000 -0.00403 -0.00452 2.10682 A33 2.10850 0.00018 0.00000 -0.01015 -0.00994 2.09856 A34 2.04704 -0.00013 0.00000 0.01422 0.01447 2.06152 D1 -2.77679 -0.00149 0.00000 0.11818 0.11770 -2.65909 D2 0.07427 -0.00039 0.00000 0.02289 0.02292 0.09719 D3 2.10017 -0.00080 0.00000 0.12433 0.12405 2.22422 D4 0.06037 -0.00107 0.00000 0.01426 0.01410 0.07447 D5 2.91143 0.00003 0.00000 -0.08103 -0.08068 2.83075 D6 -1.34586 -0.00039 0.00000 0.02041 0.02046 -1.32540 D7 1.92802 -0.00041 0.00000 0.00834 0.00786 1.93588 D8 -1.50410 0.00069 0.00000 -0.08695 -0.08692 -1.59102 D9 0.52180 0.00028 0.00000 0.01450 0.01421 0.53601 D10 -1.08657 0.00026 0.00000 -0.03190 -0.03256 -1.11913 D11 0.90447 -0.00098 0.00000 -0.02558 -0.02647 0.87800 D12 3.00284 -0.00004 0.00000 -0.01771 -0.01787 2.98497 D13 3.01399 -0.00038 0.00000 -0.02051 -0.02043 2.99356 D14 -1.27816 -0.00162 0.00000 -0.01420 -0.01434 -1.29251 D15 0.82021 -0.00068 0.00000 -0.00633 -0.00574 0.81447 D16 1.89113 -0.00113 0.00000 0.04402 0.04335 1.93448 D17 -1.52016 0.00007 0.00000 -0.04657 -0.04747 -1.56762 D18 0.00188 -0.00097 0.00000 -0.01523 -0.01565 -0.01377 D19 -2.19893 0.00328 0.00000 0.02602 0.02537 -2.17356 D20 -0.00413 0.00214 0.00000 0.03345 0.03464 0.03051 D21 -0.00450 0.00234 0.00000 0.03661 0.03626 0.03177 D22 2.05586 0.00060 0.00000 0.02445 0.02401 2.07987 D23 -2.05987 -0.00111 0.00000 -0.00679 -0.00641 -2.06628 D24 0.00213 -0.00111 0.00000 -0.01741 -0.01680 -0.01467 D25 0.43412 -0.00228 0.00000 -0.02512 -0.02484 0.40928 D26 -1.75143 0.00075 0.00000 -0.04545 -0.04511 -1.79654 D27 -1.31945 -0.00042 0.00000 -0.05316 -0.05315 -1.37260 D28 1.68373 0.00214 0.00000 0.03248 0.03247 1.71620 D29 2.11572 0.00097 0.00000 0.02477 0.02443 2.14015 D30 1.53465 -0.00235 0.00000 -0.03392 -0.03414 1.50051 D31 -1.36945 -0.00315 0.00000 -0.05701 -0.05699 -1.42644 D32 -0.53670 0.00113 0.00000 -0.04919 -0.04950 -0.58620 D33 2.84238 0.00033 0.00000 -0.07229 -0.07235 2.77003 D34 2.91850 0.00276 0.00000 0.03556 0.03503 2.95352 D35 0.01439 0.00196 0.00000 0.01247 0.01218 0.02657 D36 -1.02820 -0.00050 0.00000 -0.01485 -0.01561 -1.04381 D37 1.91516 0.00006 0.00000 -0.01303 -0.01392 1.90124 D38 -1.51866 0.00038 0.00000 -0.00336 -0.00253 -1.52119 D39 1.42469 0.00094 0.00000 -0.00154 -0.00084 1.42385 D40 -2.95903 -0.00209 0.00000 -0.00678 -0.00652 -2.96556 D41 -0.01568 -0.00153 0.00000 -0.00496 -0.00484 -0.02051 D42 0.52989 0.00227 0.00000 0.06663 0.06660 0.59649 D43 -2.80994 0.00283 0.00000 0.06844 0.06829 -2.74165 D44 -0.03892 0.00112 0.00000 0.03064 0.03041 -0.00852 D45 -2.98902 0.00054 0.00000 0.03148 0.03138 -2.95764 D46 2.87303 0.00195 0.00000 0.05043 0.05019 2.92322 D47 -0.07707 0.00137 0.00000 0.05127 0.05117 -0.02590 Item Value Threshold Converged? Maximum Force 0.013448 0.000450 NO RMS Force 0.003366 0.000300 NO Maximum Displacement 0.190226 0.001800 NO RMS Displacement 0.035775 0.001200 NO Predicted change in Energy=-3.830396D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237818 -3.228117 -0.807723 2 1 0 2.046586 -3.557837 -1.440980 3 1 0 0.272901 -3.191353 -1.298519 4 6 0 1.324471 -3.317995 0.562361 5 1 0 0.442612 -3.422695 1.179595 6 1 0 2.244971 -3.639319 1.029163 7 6 0 1.693822 -1.390618 1.363412 8 1 0 0.766816 -1.009147 0.947067 9 1 0 1.663445 -1.596818 2.423135 10 6 0 1.758274 -1.318341 -1.445939 11 1 0 1.793519 -1.449711 -2.519066 12 1 0 0.800971 -0.965625 -1.070609 13 6 0 2.880654 -1.170334 0.698766 14 6 0 2.908894 -1.129558 -0.713928 15 1 0 3.829598 -1.224262 1.230942 16 1 0 3.879861 -1.129001 -1.208296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078812 0.000000 3 H 1.083188 1.816746 0.000000 4 C 1.375761 2.142977 2.141194 0.000000 5 H 2.149336 3.075453 2.494668 1.081488 0.000000 6 H 2.134852 2.479435 3.083477 1.080959 1.821553 7 C 2.880655 3.561726 3.513907 2.119643 2.393460 8 H 2.867919 3.719732 3.169958 2.406192 2.446302 9 H 3.644275 4.350147 4.280989 2.557310 2.524015 10 C 2.079769 2.257984 2.395045 2.867067 3.612852 11 H 2.529867 2.381283 2.614446 3.633963 4.404283 12 H 2.319227 2.899706 2.298840 2.911063 3.350974 13 C 3.033627 3.312756 3.856688 2.655703 3.353859 14 C 2.684258 2.677446 3.397234 2.988070 3.863476 15 H 3.858616 3.970374 4.787245 3.332624 4.038245 16 H 3.398109 3.051931 4.155911 3.802228 4.772603 6 7 8 9 10 6 H 0.000000 7 C 2.339261 0.000000 8 H 3.018192 1.085450 0.000000 9 H 2.540303 1.080025 1.824302 0.000000 10 C 3.427818 2.811019 2.608652 3.880241 0.000000 11 H 4.193819 3.884207 3.641744 4.946101 1.081713 12 H 3.693617 2.627215 2.018434 3.653561 1.087064 13 C 2.570825 1.377987 2.134465 2.153354 2.425160 14 C 3.126988 2.420721 2.713282 3.407438 1.376737 15 H 2.895558 2.146337 3.083422 2.500469 3.385989 16 H 3.739088 3.385393 3.788272 4.280028 2.143235 11 12 13 14 15 11 H 0.000000 12 H 1.821406 0.000000 13 C 3.407985 2.738188 0.000000 14 C 2.145946 2.144162 1.413564 0.000000 15 H 4.273056 3.812690 1.089319 2.153876 0.000000 16 H 2.484713 3.086294 2.153372 1.089577 2.441614 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 1.546430 -0.429519 -0.208706 2 1 0 1.465164 -1.080539 -1.065097 3 1 0 2.184043 -0.807928 0.580947 4 6 0 1.279357 0.916281 -0.309759 5 1 0 1.747329 1.637036 0.346846 6 1 0 0.895855 1.326784 -1.233278 7 6 0 -0.615537 1.315527 0.552138 8 1 0 -0.285968 0.944392 1.517459 9 1 0 -0.658034 2.391662 0.471012 10 6 0 -0.121507 -1.451211 0.498096 11 1 0 0.185664 -2.480991 0.374389 12 1 0 0.082510 -1.039831 1.483414 13 6 0 -1.342367 0.493746 -0.281674 14 6 0 -1.094981 -0.897841 -0.302863 15 1 0 -1.965857 0.917450 -1.068028 16 1 0 -1.559073 -1.489930 -1.091043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4002201 3.9594370 2.5126820 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.6294231569 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000451 0.003187 0.003066 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(RPM6) = 0.114708975921 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 -0.002019553 0.001393554 -0.007239907 2 1 0.001478197 -0.005096002 -0.001398715 3 1 -0.000324161 -0.000554115 -0.000397166 4 6 -0.000269698 0.002520753 0.007536601 5 1 -0.000140398 0.001217004 0.000262763 6 1 0.000102607 -0.005140646 0.001327502 7 6 -0.001317465 -0.000517899 -0.000988616 8 1 -0.002690730 -0.002376789 0.001961593 9 1 -0.000247125 0.001094229 0.000287681 10 6 -0.004994428 0.001589229 -0.000823179 11 1 -0.000512565 0.000989791 -0.000375671 12 1 -0.001181758 0.000089300 -0.001621531 13 6 0.004623190 0.000825000 -0.003372661 14 6 0.007238511 0.002183681 0.004636926 15 1 0.000117545 0.001349442 0.000276856 16 1 0.000137830 0.000433468 -0.000072476 ------------------------------------------------------------------- Cartesian Forces: Max 0.007536601 RMS 0.002703996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008845732 RMS 0.001569998 Search for a saddle point. Step number 7 out of a maximum of 100 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 --- -0.02027 0.00601 0.00677 0.00951 0.01171 Eigenvalues --- 0.01451 0.01546 0.01715 0.01767 0.01897 Eigenvalues --- 0.02046 0.02328 0.02616 0.02786 0.03776 Eigenvalues --- 0.04153 0.04794 0.04983 0.05672 0.06070 Eigenvalues --- 0.06820 0.07658 0.07896 0.09076 0.10761 Eigenvalues --- 0.10968 0.11163 0.12549 0.20592 0.23371 Eigenvalues --- 0.23433 0.25724 0.26132 0.26256 0.27443 Eigenvalues --- 0.27553 0.27723 0.28096 0.36714 0.65568 Eigenvalues --- 0.68942 0.77648 Eigenvectors required to have negative eigenvalues: R4 D1 D3 D42 D32 1 0.35977 -0.28419 -0.27689 -0.24440 0.24415 A10 A11 D29 D5 D8 1 -0.22945 0.21998 -0.21631 0.21092 0.19895 RFO step: Lambda0=5.745900651D-04 Lambda=-1.81379544D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02711015 RMS(Int)= 0.00074159 Iteration 2 RMS(Cart)= 0.00058699 RMS(Int)= 0.00031534 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00031534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03866 0.00219 0.00000 0.00464 0.00442 2.04308 R2 2.04693 0.00045 0.00000 -0.00121 -0.00121 2.04572 R3 2.59981 0.00885 0.00000 -0.00028 -0.00036 2.59946 R4 3.93019 0.00088 0.00000 0.09470 0.09464 4.02484 R5 4.26697 0.00394 0.00000 0.11613 0.11638 4.38335 R6 2.04372 0.00019 0.00000 0.00121 0.00117 2.04489 R7 2.04272 0.00172 0.00000 0.00107 0.00076 2.04348 R8 4.54704 -0.00070 0.00000 -0.03822 -0.03836 4.50868 R9 4.62284 -0.00117 0.00000 -0.12759 -0.12795 4.49489 R10 4.42056 0.00248 0.00000 0.05218 0.05252 4.47308 R11 2.05120 0.00147 0.00000 0.00064 0.00103 2.05224 R12 2.04095 0.00008 0.00000 -0.00031 -0.00031 2.04064 R13 2.60402 0.00541 0.00000 -0.00626 -0.00618 2.59784 R14 2.04414 0.00024 0.00000 0.00009 0.00009 2.04424 R15 2.05425 0.00051 0.00000 -0.00293 -0.00293 2.05133 R16 2.60166 0.00793 0.00000 -0.00241 -0.00241 2.59925 R17 2.67125 -0.00151 0.00000 0.00675 0.00683 2.67808 R18 2.05851 0.00017 0.00000 0.00059 0.00059 2.05910 R19 2.05900 0.00016 0.00000 0.00033 0.00033 2.05933 A1 1.99570 -0.00028 0.00000 0.00176 0.00175 1.99745 A2 2.11459 -0.00023 0.00000 -0.00116 -0.00117 2.11342 A3 2.10547 0.00035 0.00000 0.00796 0.00773 2.11320 A4 1.62353 0.00024 0.00000 -0.03098 -0.03095 1.59258 A5 1.92819 -0.00102 0.00000 -0.00710 -0.00722 1.92096 A6 2.12156 0.00042 0.00000 0.00134 0.00112 2.12268 A7 2.09800 -0.00025 0.00000 0.00878 0.00903 2.10702 A8 1.65283 -0.00011 0.00000 0.02038 0.02060 1.67343 A9 2.00329 -0.00028 0.00000 -0.00089 -0.00128 2.00200 A10 1.99714 0.00084 0.00000 -0.00322 -0.00404 1.99310 A11 1.13219 -0.00055 0.00000 0.01370 0.01316 1.14535 A12 2.07630 -0.00120 0.00000 -0.06482 -0.06452 2.01178 A13 1.53409 0.00027 0.00000 0.01401 0.01374 1.54783 A14 1.45235 0.00194 0.00000 0.01745 0.01757 1.46992 A15 2.00362 -0.00062 0.00000 -0.00705 -0.00716 1.99646 A16 2.08791 0.00035 0.00000 0.01698 0.01659 2.10449 A17 2.12705 -0.00015 0.00000 0.00233 0.00218 2.12923 A18 1.07717 0.00088 0.00000 0.05288 0.05253 1.12969 A19 1.29739 0.00113 0.00000 0.06648 0.06668 1.36407 A20 1.77324 0.00001 0.00000 0.01906 0.01921 1.79245 A21 1.54241 -0.00061 0.00000 -0.03554 -0.03514 1.50727 A22 1.74355 0.00170 0.00000 -0.02248 -0.02233 1.72123 A23 1.44805 -0.00006 0.00000 0.03574 0.03557 1.48362 A24 2.01916 -0.00062 0.00000 -0.04596 -0.04553 1.97363 A25 1.59892 0.00149 0.00000 -0.02886 -0.02861 1.57030 A26 1.99394 -0.00094 0.00000 -0.01066 -0.01076 1.98317 A27 2.11402 -0.00047 0.00000 0.00019 0.00016 2.11419 A28 2.10357 0.00094 0.00000 0.02639 0.02559 2.12916 A29 2.09885 0.00004 0.00000 0.01043 0.00998 2.10883 A30 2.10219 0.00002 0.00000 0.00009 -0.00007 2.10213 A31 2.06265 0.00007 0.00000 -0.00271 -0.00291 2.05975 A32 2.10682 -0.00048 0.00000 0.00885 0.00844 2.11526 A33 2.09856 0.00035 0.00000 -0.00043 -0.00045 2.09811 A34 2.06152 0.00016 0.00000 -0.00324 -0.00324 2.05828 D1 -2.65909 0.00026 0.00000 -0.05203 -0.05206 -2.71116 D2 0.09719 -0.00016 0.00000 -0.02388 -0.02392 0.07327 D3 2.22422 0.00069 0.00000 -0.00884 -0.00910 2.21512 D4 0.07447 -0.00027 0.00000 -0.02688 -0.02677 0.04770 D5 2.83075 -0.00069 0.00000 0.00127 0.00138 2.83213 D6 -1.32540 0.00015 0.00000 0.01631 0.01619 -1.30921 D7 1.93588 -0.00051 0.00000 -0.06761 -0.06760 1.86828 D8 -1.59102 -0.00093 0.00000 -0.03946 -0.03946 -1.63048 D9 0.53601 -0.00008 0.00000 -0.02442 -0.02464 0.51137 D10 -1.11913 0.00035 0.00000 0.02264 0.02282 -1.09631 D11 0.87800 -0.00074 0.00000 0.00537 0.00511 0.88310 D12 2.98497 0.00022 0.00000 0.02401 0.02434 3.00931 D13 2.99356 0.00016 0.00000 0.03118 0.03099 3.02455 D14 -1.29251 -0.00093 0.00000 0.01390 0.01328 -1.27923 D15 0.81447 0.00004 0.00000 0.03255 0.03251 0.84698 D16 1.93448 -0.00018 0.00000 0.00568 0.00516 1.93964 D17 -1.56762 -0.00042 0.00000 0.03231 0.03179 -1.53583 D18 -0.01377 -0.00052 0.00000 -0.02580 -0.02640 -0.04017 D19 -2.17356 0.00114 0.00000 0.03519 0.03581 -2.13775 D20 0.03051 0.00113 0.00000 0.05687 0.05777 0.08828 D21 0.03177 0.00115 0.00000 0.05818 0.05734 0.08910 D22 2.07987 0.00029 0.00000 0.04253 0.04220 2.12207 D23 -2.06628 -0.00015 0.00000 0.04051 0.04050 -2.02578 D24 -0.01467 -0.00053 0.00000 -0.02667 -0.02597 -0.04064 D25 0.40928 -0.00068 0.00000 -0.03382 -0.03296 0.37632 D26 -1.79654 0.00025 0.00000 -0.00169 -0.00209 -1.79863 D27 -1.37260 0.00009 0.00000 -0.00884 -0.00908 -1.38168 D28 1.71620 0.00146 0.00000 -0.03564 -0.03593 1.68027 D29 2.14015 0.00131 0.00000 -0.04280 -0.04293 2.09722 D30 1.50051 -0.00033 0.00000 0.00140 0.00148 1.50199 D31 -1.42644 -0.00103 0.00000 -0.04075 -0.04070 -1.46714 D32 -0.58620 -0.00014 0.00000 0.06356 0.06347 -0.52273 D33 2.77003 -0.00083 0.00000 0.02141 0.02129 2.79133 D34 2.95352 0.00126 0.00000 0.02884 0.02869 2.98221 D35 0.02657 0.00056 0.00000 -0.01331 -0.01349 0.01308 D36 -1.04381 0.00016 0.00000 -0.02003 -0.01976 -1.06357 D37 1.90124 0.00041 0.00000 0.01050 0.01079 1.91202 D38 -1.52119 0.00000 0.00000 -0.00347 -0.00355 -1.52474 D39 1.42385 0.00025 0.00000 0.02706 0.02699 1.45085 D40 -2.96556 -0.00085 0.00000 -0.02779 -0.02780 -2.99335 D41 -0.02051 -0.00061 0.00000 0.00274 0.00275 -0.01776 D42 0.59649 0.00067 0.00000 -0.06986 -0.07028 0.52621 D43 -2.74165 0.00092 0.00000 -0.03933 -0.03973 -2.78138 D44 -0.00852 0.00005 0.00000 0.00924 0.00914 0.00062 D45 -2.95764 -0.00022 0.00000 -0.02093 -0.02101 -2.97864 D46 2.92322 0.00072 0.00000 0.05074 0.05061 2.97383 D47 -0.02590 0.00046 0.00000 0.02057 0.02047 -0.00543 Item Value Threshold Converged? Maximum Force 0.008846 0.000450 NO RMS Force 0.001570 0.000300 NO Maximum Displacement 0.104706 0.001800 NO RMS Displacement 0.027023 0.001200 NO Predicted change in Energy=-6.911748D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.242606 -3.256840 -0.811423 2 1 0 2.065188 -3.590828 -1.428432 3 1 0 0.291200 -3.201324 -1.324892 4 6 0 1.305527 -3.336764 0.560383 5 1 0 0.411172 -3.390700 1.167160 6 1 0 2.207168 -3.673413 1.053391 7 6 0 1.713087 -1.381538 1.379168 8 1 0 0.766934 -1.047694 0.963559 9 1 0 1.693441 -1.562681 2.443546 10 6 0 1.756394 -1.292037 -1.453175 11 1 0 1.788788 -1.394303 -2.529606 12 1 0 0.785465 -0.988982 -1.073969 13 6 0 2.888547 -1.174171 0.697155 14 6 0 2.908326 -1.130083 -0.719200 15 1 0 3.843217 -1.200239 1.221771 16 1 0 3.878154 -1.119134 -1.216057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081151 0.000000 3 H 1.082546 1.819194 0.000000 4 C 1.375573 2.144066 2.145103 0.000000 5 H 2.150347 3.084301 2.502115 1.082108 0.000000 6 H 2.140431 2.487252 3.090313 1.081362 1.821667 7 C 2.921780 3.589924 3.556027 2.158570 2.403469 8 H 2.873526 3.724864 3.178279 2.385891 2.378592 9 H 3.697060 4.386775 4.341954 2.616133 2.571970 10 C 2.129853 2.319570 2.410109 2.904928 3.616651 11 H 2.592202 2.472590 2.638073 3.681675 4.421482 12 H 2.328323 2.921119 2.280728 2.907517 3.306207 13 C 3.053268 3.322089 3.865778 2.683556 3.357275 14 C 2.703003 2.696138 3.392087 3.012597 3.860638 15 H 3.889302 3.987466 4.806940 3.382609 4.071860 16 H 3.417548 3.072657 4.148928 3.833019 4.781182 6 7 8 9 10 6 H 0.000000 7 C 2.367052 0.000000 8 H 2.996121 1.085996 0.000000 9 H 2.579076 1.079861 1.820437 0.000000 10 C 3.486692 2.834088 2.622850 3.906616 0.000000 11 H 4.266995 3.909528 3.656026 4.976915 1.081763 12 H 3.708513 2.651879 2.038458 3.677834 1.085515 13 C 2.614841 1.374718 2.142011 2.151535 2.433020 14 C 3.178400 2.427957 2.724707 3.415560 1.375463 15 H 2.970118 2.143618 3.090868 2.499127 3.393906 16 H 3.803542 3.389922 3.799411 4.285138 2.141959 11 12 13 14 15 11 H 0.000000 12 H 1.813786 0.000000 13 C 3.416126 2.755745 0.000000 14 C 2.144936 2.156921 1.417179 0.000000 15 H 4.281492 3.829478 1.089631 2.155531 0.000000 16 H 2.483260 3.098686 2.154700 1.089750 2.439427 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 1.555251 -0.469743 -0.220301 2 1 0 1.453815 -1.099691 -1.093092 3 1 0 2.159133 -0.894816 0.571246 4 6 0 1.330937 0.885495 -0.292497 5 1 0 1.783340 1.573624 0.409478 6 1 0 0.982482 1.339699 -1.209897 7 6 0 -0.605064 1.342123 0.545845 8 1 0 -0.242634 0.968582 1.498997 9 1 0 -0.644874 2.418918 0.474928 10 6 0 -0.182950 -1.460130 0.510494 11 1 0 0.076156 -2.504979 0.403881 12 1 0 0.072869 -1.045227 1.480419 13 6 0 -1.328909 0.529560 -0.294179 14 6 0 -1.116202 -0.871468 -0.310733 15 1 0 -1.960059 0.960612 -1.070799 16 1 0 -1.598605 -1.451746 -1.096939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3508093 3.8844117 2.4704512 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1117534522 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999901 -0.000905 0.003611 0.013600 Ang= -1.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113058974249 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 -0.002692674 -0.008649422 0.006877727 2 1 0.000539545 -0.001427896 -0.000663984 3 1 0.000248731 0.000420092 -0.000149465 4 6 -0.002938596 -0.006215254 -0.006982524 5 1 0.000551648 0.001779471 0.000003853 6 1 -0.000231921 -0.002620054 0.000778344 7 6 0.005264688 0.008393620 -0.001764871 8 1 -0.001363694 -0.002364638 0.001525255 9 1 -0.000091513 -0.000160700 -0.000151442 10 6 0.005406378 0.008811872 0.000514866 11 1 -0.000318173 -0.000324800 0.000108676 12 1 -0.000151541 -0.000444162 -0.000204376 13 6 -0.002188554 0.001075032 0.005933501 14 6 -0.002197153 0.002391759 -0.005829253 15 1 0.000095482 -0.000249670 0.000066229 16 1 0.000067346 -0.000415252 -0.000062534 ------------------------------------------------------------------- Cartesian Forces: Max 0.008811872 RMS 0.003366789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006695037 RMS 0.001394402 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03718 0.00626 0.00705 0.00893 0.01198 Eigenvalues --- 0.01440 0.01539 0.01730 0.01802 0.01908 Eigenvalues --- 0.02227 0.02549 0.02620 0.02803 0.03828 Eigenvalues --- 0.04163 0.04847 0.04998 0.05704 0.06129 Eigenvalues --- 0.06758 0.07512 0.07910 0.09074 0.10272 Eigenvalues --- 0.10903 0.11233 0.12549 0.20797 0.23357 Eigenvalues --- 0.23454 0.25754 0.26137 0.26262 0.27443 Eigenvalues --- 0.27566 0.27748 0.28097 0.36769 0.65610 Eigenvalues --- 0.69041 0.77712 Eigenvectors required to have negative eigenvalues: R4 D1 D32 D42 D3 1 0.43739 -0.26868 0.23474 -0.22862 -0.20437 A12 D29 A19 A18 D28 1 -0.20136 -0.19816 0.19420 0.19156 -0.17044 RFO step: Lambda0=1.914713869D-03 Lambda=-1.49821136D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03029541 RMS(Int)= 0.00091434 Iteration 2 RMS(Cart)= 0.00078233 RMS(Int)= 0.00040471 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00040471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04308 0.00035 0.00000 0.00413 0.00418 2.04726 R2 2.04572 -0.00013 0.00000 0.00092 0.00092 2.04664 R3 2.59946 -0.00439 0.00000 0.01086 0.01056 2.61002 R4 4.02484 0.00670 0.00000 -0.04613 -0.04616 3.97868 R5 4.38335 0.00344 0.00000 0.05302 0.05294 4.43629 R6 2.04489 -0.00084 0.00000 0.00137 0.00124 2.04613 R7 2.04348 0.00057 0.00000 0.00213 0.00262 2.04610 R8 4.50868 0.00193 0.00000 -0.02423 -0.02382 4.48487 R9 4.49489 0.00038 0.00000 -0.04612 -0.04597 4.44891 R10 4.47308 0.00457 0.00000 0.06383 0.06316 4.53624 R11 2.05224 0.00046 0.00000 0.00317 0.00280 2.05503 R12 2.04064 -0.00012 0.00000 0.00166 0.00166 2.04230 R13 2.59784 -0.00257 0.00000 0.01233 0.01268 2.61052 R14 2.04424 -0.00009 0.00000 0.00121 0.00121 2.04545 R15 2.05133 -0.00006 0.00000 0.00007 0.00007 2.05140 R16 2.59925 -0.00286 0.00000 0.01137 0.01135 2.61059 R17 2.67808 0.00378 0.00000 -0.00730 -0.00698 2.67110 R18 2.05910 0.00012 0.00000 -0.00132 -0.00132 2.05778 R19 2.05933 0.00008 0.00000 -0.00135 -0.00135 2.05798 A1 1.99745 -0.00045 0.00000 -0.00337 -0.00401 1.99343 A2 2.11342 0.00092 0.00000 -0.00777 -0.00853 2.10489 A3 2.11320 0.00009 0.00000 -0.00523 -0.00503 2.10817 A4 1.59258 0.00003 0.00000 -0.00709 -0.00709 1.58549 A5 1.92096 -0.00027 0.00000 0.00393 0.00364 1.92460 A6 2.12268 0.00063 0.00000 -0.00476 -0.00505 2.11763 A7 2.10702 0.00035 0.00000 -0.01047 -0.01181 2.09521 A8 1.67343 0.00028 0.00000 -0.01352 -0.01362 1.65980 A9 2.00200 -0.00047 0.00000 -0.00341 -0.00360 1.99840 A10 1.99310 -0.00115 0.00000 0.08005 0.08058 2.07368 A11 1.14535 0.00137 0.00000 -0.07172 -0.07143 1.07392 A12 2.01178 -0.00281 0.00000 0.02379 0.02310 2.03488 A13 1.54783 0.00025 0.00000 -0.03048 -0.03019 1.51764 A14 1.46992 0.00192 0.00000 0.04662 0.04660 1.51652 A15 1.99646 -0.00025 0.00000 -0.00774 -0.00745 1.98901 A16 2.10449 0.00083 0.00000 0.00088 -0.00060 2.10389 A17 2.12923 -0.00044 0.00000 -0.00814 -0.00805 2.12118 A18 1.12969 0.00252 0.00000 -0.03316 -0.03339 1.09630 A19 1.36407 0.00224 0.00000 -0.02764 -0.02761 1.33646 A20 1.79245 -0.00068 0.00000 -0.02436 -0.02454 1.76791 A21 1.50727 -0.00073 0.00000 0.03371 0.03433 1.54160 A22 1.72123 0.00172 0.00000 0.03792 0.03769 1.75891 A23 1.48362 -0.00046 0.00000 -0.03287 -0.03276 1.45087 A24 1.97363 -0.00115 0.00000 0.02560 0.02519 1.99882 A25 1.57030 0.00191 0.00000 0.05075 0.05084 1.62114 A26 1.98317 -0.00014 0.00000 -0.00623 -0.00634 1.97684 A27 2.11419 -0.00006 0.00000 -0.00488 -0.00454 2.10965 A28 2.12916 0.00004 0.00000 -0.00643 -0.00806 2.12110 A29 2.10883 -0.00042 0.00000 -0.01268 -0.01293 2.09590 A30 2.10213 0.00009 0.00000 -0.00081 -0.00083 2.10130 A31 2.05975 0.00025 0.00000 0.00938 0.00934 2.06909 A32 2.11526 -0.00067 0.00000 -0.01435 -0.01504 2.10022 A33 2.09811 0.00032 0.00000 0.00097 0.00105 2.09915 A34 2.05828 0.00029 0.00000 0.00886 0.00903 2.06731 D1 -2.71116 -0.00204 0.00000 0.06046 0.06038 -2.65078 D2 0.07327 -0.00044 0.00000 -0.00268 -0.00272 0.07055 D3 2.21512 -0.00151 0.00000 0.08308 0.08306 2.29818 D4 0.04770 -0.00041 0.00000 0.00878 0.00872 0.05643 D5 2.83213 0.00119 0.00000 -0.05436 -0.05438 2.77775 D6 -1.30921 0.00013 0.00000 0.03140 0.03140 -1.27781 D7 1.86828 -0.00051 0.00000 -0.00028 -0.00043 1.86785 D8 -1.63048 0.00108 0.00000 -0.06342 -0.06353 -1.69401 D9 0.51137 0.00002 0.00000 0.02234 0.02225 0.53362 D10 -1.09631 0.00024 0.00000 -0.03150 -0.03170 -1.12800 D11 0.88310 -0.00008 0.00000 -0.03123 -0.03194 0.85116 D12 3.00931 -0.00011 0.00000 -0.03232 -0.03228 2.97703 D13 3.02455 0.00021 0.00000 -0.02360 -0.02393 3.00062 D14 -1.27923 -0.00012 0.00000 -0.02333 -0.02417 -1.30340 D15 0.84698 -0.00015 0.00000 -0.02442 -0.02451 0.82247 D16 1.93964 -0.00074 0.00000 0.03328 0.03325 1.97289 D17 -1.53583 0.00095 0.00000 -0.02588 -0.02590 -1.56173 D18 -0.04017 -0.00043 0.00000 -0.00764 -0.00818 -0.04835 D19 -2.13775 0.00090 0.00000 -0.00033 0.00025 -2.13750 D20 0.08828 0.00096 0.00000 0.01647 0.01735 0.10563 D21 0.08910 0.00089 0.00000 0.01416 0.01443 0.10354 D22 2.12207 0.00015 0.00000 -0.00529 -0.00525 2.11681 D23 -2.02578 -0.00050 0.00000 -0.01366 -0.01424 -2.04002 D24 -0.04064 -0.00038 0.00000 -0.00602 -0.00598 -0.04661 D25 0.37632 -0.00093 0.00000 -0.00022 -0.00014 0.37617 D26 -1.79863 0.00101 0.00000 0.02291 0.02312 -1.77551 D27 -1.38168 0.00045 0.00000 0.02871 0.02895 -1.35273 D28 1.68027 0.00069 0.00000 0.07064 0.07078 1.75105 D29 2.09722 0.00014 0.00000 0.07644 0.07662 2.17384 D30 1.50199 -0.00151 0.00000 -0.02077 -0.02043 1.48157 D31 -1.46714 -0.00098 0.00000 0.00646 0.00641 -1.46073 D32 -0.52273 0.00049 0.00000 -0.07722 -0.07679 -0.59952 D33 2.79133 0.00101 0.00000 -0.04999 -0.04995 2.74138 D34 2.98221 0.00008 0.00000 -0.02607 -0.02576 2.95646 D35 0.01308 0.00060 0.00000 0.00117 0.00108 0.01416 D36 -1.06357 0.00043 0.00000 0.02928 0.02874 -1.03483 D37 1.91202 0.00003 0.00000 -0.00213 -0.00241 1.90962 D38 -1.52474 0.00070 0.00000 0.02721 0.02685 -1.49789 D39 1.45085 0.00031 0.00000 -0.00420 -0.00429 1.44655 D40 -2.99335 0.00008 0.00000 0.03454 0.03433 -2.95902 D41 -0.01776 -0.00032 0.00000 0.00314 0.00319 -0.01458 D42 0.52621 0.00065 0.00000 0.09216 0.09178 0.61799 D43 -2.78138 0.00025 0.00000 0.06075 0.06064 -2.72075 D44 0.00062 0.00042 0.00000 0.00850 0.00828 0.00890 D45 -2.97864 0.00080 0.00000 0.03988 0.03955 -2.93909 D46 2.97383 -0.00010 0.00000 -0.01901 -0.01900 2.95483 D47 -0.00543 0.00028 0.00000 0.01237 0.01227 0.00684 Item Value Threshold Converged? Maximum Force 0.006695 0.000450 NO RMS Force 0.001394 0.000300 NO Maximum Displacement 0.117562 0.001800 NO RMS Displacement 0.030320 0.001200 NO Predicted change in Energy= 2.145754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237862 -3.241857 -0.804810 2 1 0 2.030547 -3.638917 -1.427446 3 1 0 0.279188 -3.163208 -1.302527 4 6 0 1.314964 -3.327808 0.571517 5 1 0 0.422975 -3.371028 1.183783 6 1 0 2.201621 -3.735623 1.040417 7 6 0 1.708218 -1.407677 1.355857 8 1 0 0.761266 -1.052324 0.956339 9 1 0 1.687055 -1.615059 2.416301 10 6 0 1.764194 -1.306563 -1.445467 11 1 0 1.800229 -1.441088 -2.518875 12 1 0 0.799046 -0.960503 -1.088878 13 6 0 2.892202 -1.144408 0.694638 14 6 0 2.920015 -1.098974 -0.717842 15 1 0 3.838261 -1.153996 1.233758 16 1 0 3.887569 -1.081697 -1.217384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083365 0.000000 3 H 1.083035 1.819110 0.000000 4 C 1.381162 2.145856 2.147549 0.000000 5 H 2.152958 3.078078 2.499120 1.082766 0.000000 6 H 2.139509 2.475675 3.084282 1.082748 1.821281 7 C 2.872966 3.581773 3.491564 2.111100 2.352914 8 H 2.850061 3.739514 3.129011 2.373288 2.354264 9 H 3.636454 4.357565 4.267146 2.544640 2.490065 10 C 2.105429 2.347582 2.381766 2.890582 3.601922 11 H 2.548930 2.464694 2.599763 3.653179 4.396723 12 H 2.340476 2.967343 2.273282 2.937212 3.334224 13 C 3.063410 3.386483 3.859024 2.696308 3.360681 14 C 2.725646 2.783164 3.402482 3.034195 3.874740 15 H 3.908580 4.065055 4.810060 3.395741 4.072088 16 H 3.443465 3.167338 4.166576 3.855318 4.796879 6 7 8 9 10 6 H 0.000000 7 C 2.400476 0.000000 8 H 3.046603 1.087477 0.000000 9 H 2.579656 1.080739 1.818033 0.000000 10 C 3.503041 2.803707 2.615182 3.874839 0.000000 11 H 4.253771 3.875968 3.647972 4.939538 1.082405 12 H 3.768608 2.646372 2.047626 3.674681 1.085552 13 C 2.703861 1.381426 2.148919 2.153605 2.424613 14 C 3.249536 2.421565 2.732262 3.407255 1.381467 15 H 3.062804 2.148568 3.091148 2.497734 3.391649 16 H 3.870841 3.387831 3.807848 4.281402 2.147395 11 12 13 14 15 11 H 0.000000 12 H 1.810586 0.000000 13 C 3.406919 2.756093 0.000000 14 C 2.148181 2.157625 1.413485 0.000000 15 H 4.279983 3.830001 1.088931 2.157533 0.000000 16 H 2.485967 3.093570 2.156506 1.089037 2.452704 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 1.478559 -0.656040 -0.213514 2 1 0 1.365066 -1.266945 -1.100979 3 1 0 2.010343 -1.141932 0.595238 4 6 0 1.423536 0.721530 -0.296464 5 1 0 1.950564 1.349649 0.410706 6 1 0 1.200812 1.199230 -1.242264 7 6 0 -0.398637 1.384839 0.538072 8 1 0 -0.102026 0.980462 1.503012 9 1 0 -0.279834 2.455868 0.455727 10 6 0 -0.353085 -1.418112 0.491582 11 1 0 -0.204838 -2.482166 0.359622 12 1 0 -0.081426 -1.066955 1.482195 13 6 0 -1.272509 0.690157 -0.275625 14 6 0 -1.244832 -0.722810 -0.302013 15 1 0 -1.854767 1.213508 -1.032493 16 1 0 -1.802089 -1.238110 -1.082995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4138047 3.8752235 2.4737548 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1744060686 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997995 -0.001582 -0.002581 0.063214 Ang= -7.26 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(RPM6) = 0.113221722286 A.U. after 15 cycles NFock= 14 Conv=0.41D-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 0.000314855 0.001860134 -0.003709293 2 1 0.000133793 -0.000296283 -0.000098301 3 1 -0.000041864 -0.000476908 -0.000028025 4 6 -0.000261500 0.003726188 0.002963139 5 1 0.000020496 0.000035608 -0.000238064 6 1 -0.000170663 -0.000878674 0.000966114 7 6 -0.000390625 -0.001922084 -0.001018381 8 1 -0.000435213 -0.001581437 0.001217410 9 1 0.000277309 0.001021491 0.000334246 10 6 -0.000622888 -0.000908436 -0.000957759 11 1 0.000074549 0.000433397 0.000003898 12 1 -0.000234326 -0.000537052 0.000263321 13 6 0.001002973 -0.000562663 -0.003949124 14 6 0.000425873 -0.000852276 0.004245371 15 1 -0.000042019 0.000498369 -0.000034806 16 1 -0.000050751 0.000440625 0.000040255 ------------------------------------------------------------------- Cartesian Forces: Max 0.004245371 RMS 0.001380771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003468192 RMS 0.000617351 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04132 0.00630 0.00683 0.00793 0.01175 Eigenvalues --- 0.01412 0.01527 0.01722 0.01794 0.01921 Eigenvalues --- 0.02280 0.02388 0.02640 0.02786 0.03798 Eigenvalues --- 0.04093 0.04751 0.04959 0.05654 0.06011 Eigenvalues --- 0.06739 0.07523 0.07775 0.09019 0.10372 Eigenvalues --- 0.10844 0.11123 0.12481 0.20542 0.23235 Eigenvalues --- 0.23431 0.25729 0.26128 0.26248 0.27429 Eigenvalues --- 0.27534 0.27735 0.28096 0.36704 0.65433 Eigenvalues --- 0.68824 0.77633 Eigenvectors required to have negative eigenvalues: R4 D1 D32 D42 D3 1 0.43163 -0.27534 0.23642 -0.22947 -0.22527 D29 A10 A12 A18 A11 1 -0.20454 -0.19053 -0.18831 0.18788 0.18683 RFO step: Lambda0=6.602715098D-05 Lambda=-4.80910540D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01912064 RMS(Int)= 0.00035912 Iteration 2 RMS(Cart)= 0.00035850 RMS(Int)= 0.00018579 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00018579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04726 0.00036 0.00000 0.00002 0.00000 2.04726 R2 2.04664 0.00002 0.00000 -0.00035 -0.00035 2.04629 R3 2.61002 0.00347 0.00000 0.00233 0.00243 2.61245 R4 3.97868 -0.00135 0.00000 0.02197 0.02198 4.00066 R5 4.43629 -0.00005 0.00000 0.03146 0.03158 4.46787 R6 2.04613 0.00015 0.00000 -0.00175 -0.00165 2.04448 R7 2.04610 0.00080 0.00000 0.00484 0.00487 2.05096 R8 4.48487 -0.00123 0.00000 -0.05323 -0.05348 4.43138 R9 4.44891 -0.00079 0.00000 -0.07053 -0.07046 4.37845 R10 4.53624 -0.00073 0.00000 0.00665 0.00666 4.54290 R11 2.05503 0.00018 0.00000 -0.00059 -0.00047 2.05457 R12 2.04230 0.00013 0.00000 0.00239 0.00239 2.04469 R13 2.61052 0.00094 0.00000 -0.00218 -0.00215 2.60837 R14 2.04545 -0.00006 0.00000 -0.00053 -0.00053 2.04492 R15 2.05140 0.00012 0.00000 -0.00039 -0.00039 2.05101 R16 2.61059 0.00100 0.00000 -0.00192 -0.00205 2.60854 R17 2.67110 -0.00327 0.00000 -0.00885 -0.00894 2.66216 R18 2.05778 -0.00006 0.00000 0.00153 0.00153 2.05931 R19 2.05798 -0.00006 0.00000 0.00202 0.00202 2.06000 A1 1.99343 -0.00005 0.00000 0.00089 0.00082 1.99426 A2 2.10489 -0.00015 0.00000 0.00222 0.00228 2.10716 A3 2.10817 0.00008 0.00000 -0.00390 -0.00387 2.10430 A4 1.58549 0.00030 0.00000 -0.00336 -0.00347 1.58202 A5 1.92460 -0.00051 0.00000 -0.00078 -0.00082 1.92378 A6 2.11763 0.00029 0.00000 -0.00240 -0.00258 2.11505 A7 2.09521 -0.00059 0.00000 -0.00105 -0.00091 2.09430 A8 1.65980 0.00033 0.00000 0.02685 0.02684 1.68665 A9 1.99840 0.00007 0.00000 -0.00749 -0.00782 1.99058 A10 2.07368 0.00028 0.00000 0.00634 0.00579 2.07947 A11 1.07392 -0.00040 0.00000 -0.00355 -0.00395 1.06997 A12 2.03488 0.00026 0.00000 -0.03044 -0.03083 2.00405 A13 1.51764 0.00016 0.00000 0.00364 0.00376 1.52140 A14 1.51652 0.00006 0.00000 0.02696 0.02708 1.54360 A15 1.98901 -0.00014 0.00000 -0.00956 -0.00959 1.97942 A16 2.10389 0.00000 0.00000 0.01844 0.01869 2.12258 A17 2.12118 -0.00005 0.00000 -0.01108 -0.01124 2.10994 A18 1.09630 -0.00019 0.00000 0.02230 0.02199 1.11829 A19 1.33646 0.00015 0.00000 0.04209 0.04193 1.37838 A20 1.76791 0.00030 0.00000 0.00757 0.00763 1.77554 A21 1.54160 -0.00034 0.00000 -0.01366 -0.01366 1.52795 A22 1.75891 -0.00006 0.00000 -0.00098 -0.00105 1.75786 A23 1.45087 0.00020 0.00000 0.00943 0.00946 1.46033 A24 1.99882 -0.00024 0.00000 -0.01690 -0.01692 1.98190 A25 1.62114 -0.00004 0.00000 -0.00011 -0.00009 1.62105 A26 1.97684 0.00005 0.00000 0.00261 0.00263 1.97946 A27 2.10965 -0.00002 0.00000 -0.00305 -0.00299 2.10665 A28 2.12110 0.00001 0.00000 0.00341 0.00332 2.12442 A29 2.09590 0.00049 0.00000 0.01043 0.01029 2.10618 A30 2.10130 -0.00011 0.00000 -0.00580 -0.00576 2.09555 A31 2.06909 -0.00029 0.00000 -0.00242 -0.00242 2.06667 A32 2.10022 0.00079 0.00000 0.01090 0.01061 2.11083 A33 2.09915 -0.00032 0.00000 -0.00614 -0.00602 2.09313 A34 2.06731 -0.00040 0.00000 -0.00306 -0.00295 2.06436 D1 -2.65078 0.00045 0.00000 0.00458 0.00447 -2.64631 D2 0.07055 -0.00019 0.00000 -0.02760 -0.02764 0.04291 D3 2.29818 0.00011 0.00000 0.00141 0.00134 2.29951 D4 0.05643 0.00013 0.00000 0.00269 0.00261 0.05904 D5 2.77775 -0.00051 0.00000 -0.02949 -0.02950 2.74825 D6 -1.27781 -0.00022 0.00000 -0.00049 -0.00052 -1.27833 D7 1.86785 0.00019 0.00000 -0.00421 -0.00441 1.86344 D8 -1.69401 -0.00045 0.00000 -0.03639 -0.03652 -1.73053 D9 0.53362 -0.00015 0.00000 -0.00738 -0.00755 0.52607 D10 -1.12800 0.00001 0.00000 -0.00108 -0.00110 -1.12910 D11 0.85116 0.00001 0.00000 -0.00080 -0.00086 0.85031 D12 2.97703 -0.00005 0.00000 -0.00021 -0.00029 2.97674 D13 3.00062 -0.00008 0.00000 0.00492 0.00492 3.00554 D14 -1.30340 -0.00008 0.00000 0.00520 0.00516 -1.29824 D15 0.82247 -0.00014 0.00000 0.00579 0.00573 0.82820 D16 1.97289 -0.00005 0.00000 0.01395 0.01364 1.98653 D17 -1.56173 -0.00058 0.00000 -0.01510 -0.01524 -1.57697 D18 -0.04835 -0.00025 0.00000 -0.03004 -0.03052 -0.07887 D19 -2.13750 0.00086 0.00000 0.04164 0.04146 -2.09604 D20 0.10563 0.00052 0.00000 0.06459 0.06511 0.17074 D21 0.10354 0.00050 0.00000 0.06136 0.06073 0.16426 D22 2.11681 0.00047 0.00000 0.04704 0.04670 2.16352 D23 -2.04002 0.00040 0.00000 0.03294 0.03281 -2.00721 D24 -0.04661 -0.00025 0.00000 -0.02759 -0.02727 -0.07388 D25 0.37617 -0.00028 0.00000 -0.03786 -0.03766 0.33851 D26 -1.77551 -0.00051 0.00000 -0.01044 -0.01065 -1.78616 D27 -1.35273 -0.00054 0.00000 -0.02072 -0.02104 -1.37376 D28 1.75105 0.00001 0.00000 -0.00167 -0.00192 1.74913 D29 2.17384 -0.00002 0.00000 -0.01195 -0.01231 2.16153 D30 1.48157 0.00034 0.00000 -0.00748 -0.00753 1.47404 D31 -1.46073 -0.00015 0.00000 -0.02013 -0.02002 -1.48074 D32 -0.59952 -0.00001 0.00000 0.00644 0.00617 -0.59335 D33 2.74138 -0.00050 0.00000 -0.00621 -0.00632 2.73506 D34 2.95646 0.00058 0.00000 0.01484 0.01448 2.97093 D35 0.01416 0.00008 0.00000 0.00218 0.00199 0.01615 D36 -1.03483 -0.00004 0.00000 0.01129 0.01142 -1.02341 D37 1.90962 0.00031 0.00000 0.02098 0.02101 1.93062 D38 -1.49789 -0.00015 0.00000 0.01486 0.01497 -1.48292 D39 1.44655 0.00019 0.00000 0.02455 0.02456 1.47112 D40 -2.95902 -0.00036 0.00000 0.00389 0.00397 -2.95505 D41 -0.01458 -0.00001 0.00000 0.01358 0.01356 -0.00101 D42 0.61799 -0.00048 0.00000 -0.00487 -0.00482 0.61317 D43 -2.72075 -0.00013 0.00000 0.00482 0.00477 -2.71598 D44 0.00890 -0.00016 0.00000 0.00014 0.00013 0.00903 D45 -2.93909 -0.00050 0.00000 -0.00900 -0.00893 -2.94803 D46 2.95483 0.00034 0.00000 0.01214 0.01200 2.96684 D47 0.00684 0.00000 0.00000 0.00300 0.00294 0.00978 Item Value Threshold Converged? Maximum Force 0.003468 0.000450 NO RMS Force 0.000617 0.000300 NO Maximum Displacement 0.075655 0.001800 NO RMS Displacement 0.018986 0.001200 NO Predicted change in Energy=-2.169136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.238132 -3.247026 -0.806463 2 1 0 2.035666 -3.651838 -1.417812 3 1 0 0.284466 -3.169369 -1.313473 4 6 0 1.297040 -3.323061 0.572635 5 1 0 0.396192 -3.361386 1.170544 6 1 0 2.167169 -3.756269 1.055471 7 6 0 1.721968 -1.414161 1.364553 8 1 0 0.757205 -1.079754 0.991092 9 1 0 1.727090 -1.608487 2.428953 10 6 0 1.768513 -1.302989 -1.455583 11 1 0 1.816783 -1.434832 -2.528559 12 1 0 0.796325 -0.971353 -1.105088 13 6 0 2.893866 -1.140706 0.688478 14 6 0 2.916628 -1.090774 -0.719207 15 1 0 3.843476 -1.133001 1.223001 16 1 0 3.884693 -1.055727 -1.219162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083365 0.000000 3 H 1.082852 1.819441 0.000000 4 C 1.382448 2.148381 2.146235 0.000000 5 H 2.151859 3.077633 2.493931 1.081892 0.000000 6 H 2.142250 2.478977 3.082356 1.085323 1.818113 7 C 2.882152 3.584293 3.509841 2.109882 2.363685 8 H 2.856495 3.748720 3.146584 2.344986 2.316976 9 H 3.659482 4.366703 4.303866 2.563323 2.535258 10 C 2.117059 2.364294 2.388715 2.901145 3.607881 11 H 2.566028 2.489335 2.614010 3.667826 4.406025 12 H 2.337319 2.969641 2.266428 2.931894 3.324285 13 C 3.068043 3.388030 3.864226 2.706649 3.376711 14 C 2.733932 2.796997 3.406169 3.045493 3.883225 15 H 3.921179 4.072666 4.821519 3.421064 4.105145 16 H 3.460693 3.193455 4.175884 3.879083 4.816263 6 7 8 9 10 6 H 0.000000 7 C 2.403998 0.000000 8 H 3.025868 1.087229 0.000000 9 H 2.587101 1.082006 1.813196 0.000000 10 C 3.533115 2.822710 2.656840 3.896750 0.000000 11 H 4.284521 3.894321 3.692795 4.961363 1.082123 12 H 3.781930 2.674326 2.099346 3.709678 1.085347 13 C 2.739333 1.380290 2.158844 2.146960 2.426881 14 C 3.288774 2.423602 2.754696 3.404987 1.380382 15 H 3.117629 2.144735 3.095430 2.481834 3.392518 16 H 3.926419 3.388427 3.829749 4.274287 2.143653 11 12 13 14 15 11 H 0.000000 12 H 1.811744 0.000000 13 C 3.405282 2.765002 0.000000 14 C 2.145179 2.158437 1.408754 0.000000 15 H 4.274669 3.838133 1.089741 2.152441 0.000000 16 H 2.476791 3.091625 2.151290 1.090107 2.443733 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 1.467752 -0.689264 -0.220700 2 1 0 1.341825 -1.285445 -1.116462 3 1 0 1.988259 -1.196607 0.581947 4 6 0 1.446155 0.691641 -0.282325 5 1 0 1.990326 1.292919 0.433798 6 1 0 1.262071 1.189696 -1.228888 7 6 0 -0.369059 1.403141 0.524128 8 1 0 -0.053175 1.018682 1.490811 9 1 0 -0.252679 2.474629 0.428692 10 6 0 -0.388253 -1.419289 0.489404 11 1 0 -0.273570 -2.486041 0.348413 12 1 0 -0.090855 -1.080278 1.476625 13 6 0 -1.260390 0.713385 -0.272718 14 6 0 -1.265219 -0.695215 -0.292965 15 1 0 -1.848126 1.244711 -1.020911 16 1 0 -1.850002 -1.198659 -1.062969 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4018294 3.8602178 2.4520495 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0004166590 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 0.000118 -0.000344 0.011100 Ang= 1.27 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(RPM6) = 0.113017638788 A.U. after 14 cycles NFock= 13 Conv=0.79D-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 0.000271568 0.001497081 -0.001510593 2 1 0.000143289 0.000426110 0.000131876 3 1 0.000149583 0.000016978 -0.000314582 4 6 0.001438256 0.000700342 0.001428770 5 1 -0.000316154 0.000880664 0.000097591 6 1 -0.000627021 0.000689216 0.000329527 7 6 -0.001860980 -0.001869614 -0.000201139 8 1 0.000613141 -0.000567102 0.000349598 9 1 -0.000093308 0.000007333 -0.000035506 10 6 -0.001369563 -0.001065035 0.000023375 11 1 -0.000258773 0.000180524 -0.000048401 12 1 -0.000009602 -0.000506080 0.000249806 13 6 0.000779823 0.000043004 -0.000185213 14 6 0.001030583 -0.000612103 -0.000338571 15 1 0.000063754 0.000117644 0.000005177 16 1 0.000045403 0.000061039 0.000018286 ------------------------------------------------------------------- Cartesian Forces: Max 0.001869614 RMS 0.000719954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001406295 RMS 0.000356062 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04300 0.00253 0.00631 0.00874 0.01147 Eigenvalues --- 0.01459 0.01585 0.01724 0.01790 0.01936 Eigenvalues --- 0.02302 0.02392 0.02664 0.02792 0.03804 Eigenvalues --- 0.04128 0.04762 0.04975 0.05659 0.06003 Eigenvalues --- 0.06778 0.07579 0.07823 0.09018 0.10433 Eigenvalues --- 0.10873 0.11162 0.12482 0.20619 0.23225 Eigenvalues --- 0.23460 0.25734 0.26126 0.26252 0.27429 Eigenvalues --- 0.27533 0.27743 0.28096 0.36722 0.65440 Eigenvalues --- 0.68805 0.77615 Eigenvectors required to have negative eigenvalues: R4 D1 D32 D3 D42 1 -0.42333 0.27755 -0.23830 0.23412 0.23046 D5 D29 A10 A11 D33 1 -0.20719 0.20380 0.20347 -0.19456 -0.18689 RFO step: Lambda0=4.065935154D-05 Lambda=-2.80596222D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02577971 RMS(Int)= 0.00056979 Iteration 2 RMS(Cart)= 0.00061328 RMS(Int)= 0.00019420 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00019420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04726 0.00013 0.00000 -0.00202 -0.00191 2.04535 R2 2.04629 0.00002 0.00000 -0.00013 -0.00013 2.04616 R3 2.61245 0.00138 0.00000 -0.00197 -0.00194 2.61051 R4 4.00066 -0.00141 0.00000 0.00839 0.00826 4.00892 R5 4.46787 -0.00063 0.00000 0.04377 0.04385 4.51172 R6 2.04448 0.00041 0.00000 0.00295 0.00329 2.04777 R7 2.05096 -0.00043 0.00000 -0.00423 -0.00420 2.04677 R8 4.43138 -0.00060 0.00000 -0.03484 -0.03500 4.39638 R9 4.37845 -0.00068 0.00000 -0.11180 -0.11181 4.26664 R10 4.54290 -0.00105 0.00000 -0.02439 -0.02440 4.51850 R11 2.05457 -0.00072 0.00000 -0.00542 -0.00545 2.04911 R12 2.04469 -0.00004 0.00000 0.00096 0.00096 2.04565 R13 2.60837 0.00113 0.00000 -0.00045 -0.00043 2.60794 R14 2.04492 0.00001 0.00000 -0.00076 -0.00076 2.04416 R15 2.05101 -0.00007 0.00000 -0.00029 -0.00029 2.05072 R16 2.60854 0.00076 0.00000 -0.00144 -0.00148 2.60707 R17 2.66216 0.00041 0.00000 0.00740 0.00738 2.66953 R18 2.05931 0.00006 0.00000 -0.00039 -0.00039 2.05892 R19 2.06000 0.00003 0.00000 -0.00108 -0.00108 2.05892 A1 1.99426 0.00015 0.00000 -0.00103 -0.00103 1.99323 A2 2.10716 -0.00026 0.00000 0.00049 0.00064 2.10780 A3 2.10430 0.00006 0.00000 0.00479 0.00463 2.10893 A4 1.58202 -0.00030 0.00000 -0.02710 -0.02698 1.55504 A5 1.92378 0.00013 0.00000 -0.00368 -0.00412 1.91967 A6 2.11505 -0.00037 0.00000 -0.01032 -0.01018 2.10488 A7 2.09430 0.00027 0.00000 0.01256 0.01267 2.10697 A8 1.68665 -0.00016 0.00000 0.02200 0.02161 1.70825 A9 1.99058 0.00007 0.00000 0.00244 0.00216 1.99273 A10 2.07947 0.00018 0.00000 -0.00366 -0.00413 2.07534 A11 1.06997 -0.00029 0.00000 -0.00012 -0.00057 1.06940 A12 2.00405 0.00058 0.00000 -0.00976 -0.01026 1.99379 A13 1.52140 -0.00014 0.00000 -0.03011 -0.03015 1.49125 A14 1.54360 -0.00020 0.00000 0.03773 0.03781 1.58141 A15 1.97942 -0.00010 0.00000 -0.00143 -0.00158 1.97785 A16 2.12258 -0.00015 0.00000 0.00211 0.00214 2.12472 A17 2.10994 0.00017 0.00000 -0.00137 -0.00123 2.10871 A18 1.11829 -0.00048 0.00000 0.00446 0.00408 1.12237 A19 1.37838 -0.00030 0.00000 0.02726 0.02693 1.40532 A20 1.77554 0.00008 0.00000 -0.00621 -0.00609 1.76946 A21 1.52795 -0.00021 0.00000 -0.00374 -0.00356 1.52439 A22 1.75786 -0.00016 0.00000 -0.00259 -0.00290 1.75496 A23 1.46033 0.00014 0.00000 0.01173 0.01185 1.47218 A24 1.98190 -0.00006 0.00000 -0.00302 -0.00334 1.97855 A25 1.62105 -0.00039 0.00000 -0.01654 -0.01645 1.60459 A26 1.97946 -0.00005 0.00000 0.00014 0.00010 1.97956 A27 2.10665 -0.00004 0.00000 0.00689 0.00694 2.11359 A28 2.12442 0.00021 0.00000 -0.00232 -0.00239 2.12203 A29 2.10618 -0.00008 0.00000 -0.00034 -0.00050 2.10568 A30 2.09555 0.00011 0.00000 0.00103 0.00110 2.09665 A31 2.06667 0.00000 0.00000 -0.00087 -0.00082 2.06586 A32 2.11083 -0.00027 0.00000 -0.00669 -0.00690 2.10393 A33 2.09313 0.00016 0.00000 0.00561 0.00572 2.09885 A34 2.06436 0.00013 0.00000 0.00120 0.00128 2.06564 D1 -2.64631 0.00003 0.00000 -0.04791 -0.04803 -2.69434 D2 0.04291 -0.00003 0.00000 -0.03523 -0.03533 0.00758 D3 2.29951 0.00025 0.00000 -0.01370 -0.01373 2.28579 D4 0.05904 -0.00006 0.00000 -0.03679 -0.03678 0.02226 D5 2.74825 -0.00012 0.00000 -0.02411 -0.02407 2.72418 D6 -1.27833 0.00016 0.00000 -0.00259 -0.00247 -1.28080 D7 1.86344 -0.00032 0.00000 -0.07134 -0.07148 1.79196 D8 -1.73053 -0.00038 0.00000 -0.05866 -0.05878 -1.78931 D9 0.52607 -0.00011 0.00000 -0.03713 -0.03717 0.48890 D10 -1.12910 0.00025 0.00000 0.04127 0.04133 -1.08777 D11 0.85031 0.00016 0.00000 0.04036 0.04046 0.89077 D12 2.97674 0.00032 0.00000 0.03709 0.03715 3.01389 D13 3.00554 0.00028 0.00000 0.04907 0.04896 3.05451 D14 -1.29824 0.00020 0.00000 0.04816 0.04810 -1.25014 D15 0.82820 0.00036 0.00000 0.04489 0.04479 0.87299 D16 1.98653 0.00017 0.00000 0.00973 0.00944 1.99597 D17 -1.57697 0.00000 0.00000 0.01815 0.01809 -1.55888 D18 -0.07887 -0.00003 0.00000 -0.03146 -0.03140 -0.11027 D19 -2.09604 -0.00025 0.00000 0.03557 0.03547 -2.06057 D20 0.17074 0.00009 0.00000 0.06777 0.06766 0.23840 D21 0.16426 0.00012 0.00000 0.06470 0.06439 0.22866 D22 2.16352 0.00003 0.00000 0.04694 0.04708 2.21060 D23 -2.00721 0.00023 0.00000 0.04462 0.04428 -1.96294 D24 -0.07388 -0.00005 0.00000 -0.02916 -0.02899 -0.10287 D25 0.33851 0.00009 0.00000 -0.03686 -0.03735 0.30116 D26 -1.78616 -0.00012 0.00000 0.01298 0.01315 -1.77302 D27 -1.37376 0.00002 0.00000 0.00529 0.00478 -1.36898 D28 1.74913 0.00003 0.00000 0.01520 0.01524 1.76437 D29 2.16153 0.00017 0.00000 0.00751 0.00687 2.16840 D30 1.47404 0.00040 0.00000 0.00684 0.00666 1.48070 D31 -1.48074 0.00021 0.00000 0.00810 0.00809 -1.47265 D32 -0.59335 -0.00012 0.00000 -0.00782 -0.00799 -0.60133 D33 2.73506 -0.00031 0.00000 -0.00656 -0.00656 2.72850 D34 2.97093 0.00010 0.00000 -0.00551 -0.00575 2.96519 D35 0.01615 -0.00008 0.00000 -0.00425 -0.00432 0.01183 D36 -1.02341 -0.00011 0.00000 -0.00158 -0.00151 -1.02492 D37 1.93062 0.00002 0.00000 -0.00069 -0.00073 1.92990 D38 -1.48292 -0.00014 0.00000 0.00879 0.00903 -1.47390 D39 1.47112 -0.00001 0.00000 0.00968 0.00981 1.48093 D40 -2.95505 -0.00007 0.00000 0.00500 0.00515 -2.94990 D41 -0.00101 0.00006 0.00000 0.00589 0.00594 0.00492 D42 0.61317 -0.00042 0.00000 -0.00824 -0.00813 0.60504 D43 -2.71598 -0.00029 0.00000 -0.00735 -0.00735 -2.72332 D44 0.00903 -0.00012 0.00000 -0.00254 -0.00248 0.00654 D45 -2.94803 -0.00025 0.00000 -0.00390 -0.00374 -2.95177 D46 2.96684 0.00007 0.00000 -0.00358 -0.00368 2.96316 D47 0.00978 -0.00006 0.00000 -0.00494 -0.00494 0.00484 Item Value Threshold Converged? Maximum Force 0.001406 0.000450 NO RMS Force 0.000356 0.000300 NO Maximum Displacement 0.101773 0.001800 NO RMS Displacement 0.025704 0.001200 NO Predicted change in Energy=-1.286347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259349 -3.256082 -0.805340 2 1 0 2.071641 -3.664591 -1.392533 3 1 0 0.321613 -3.175133 -1.340612 4 6 0 1.283915 -3.318192 0.574464 5 1 0 0.361853 -3.307530 1.143628 6 1 0 2.120141 -3.770738 1.093152 7 6 0 1.733348 -1.426524 1.362135 8 1 0 0.766827 -1.090786 1.003084 9 1 0 1.747486 -1.633831 2.424519 10 6 0 1.758954 -1.298406 -1.452144 11 1 0 1.787860 -1.429088 -2.525553 12 1 0 0.788803 -0.983074 -1.081978 13 6 0 2.899668 -1.141084 0.681849 14 6 0 2.913744 -1.080560 -0.729441 15 1 0 3.852686 -1.132674 1.209836 16 1 0 3.877324 -1.032439 -1.235685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082355 0.000000 3 H 1.082782 1.817927 0.000000 4 C 1.381420 2.146993 2.148024 0.000000 5 H 2.146305 3.079445 2.488091 1.083633 0.000000 6 H 2.147116 2.488423 3.084259 1.083102 1.818980 7 C 2.875745 3.565330 3.515035 2.097814 2.338147 8 H 2.863823 3.750465 3.167906 2.326463 2.257811 9 H 3.647186 4.335775 4.311025 2.544538 2.522287 10 C 2.121428 2.387500 2.366536 2.900403 3.567422 11 H 2.564442 2.522248 2.569560 3.665075 4.361758 12 H 2.337629 2.988754 2.256165 2.905462 3.246337 13 C 3.061960 3.369981 3.856692 2.713298 3.368566 14 C 2.734169 2.797507 3.388201 3.059985 3.870392 15 H 3.910908 4.044137 4.810915 3.432021 4.113429 16 H 3.461731 3.195828 4.152737 3.902189 4.816193 6 7 8 9 10 6 H 0.000000 7 C 2.391088 0.000000 8 H 3.003616 1.084343 0.000000 9 H 2.545148 1.082514 1.810267 0.000000 10 C 3.566709 2.817310 2.656231 3.891163 0.000000 11 H 4.323050 3.888071 3.688934 4.954468 1.081721 12 H 3.778191 2.657537 2.087958 3.692977 1.085196 13 C 2.773430 1.380061 2.157483 2.146444 2.424851 14 C 3.344953 2.426461 2.758803 3.407892 1.379600 15 H 3.158276 2.145026 3.093061 2.481628 3.390770 16 H 4.001182 3.391254 3.832842 4.277262 2.145946 11 12 13 14 15 11 H 0.000000 12 H 1.811340 0.000000 13 C 3.406830 2.755323 0.000000 14 C 2.148279 2.156191 1.412657 0.000000 15 H 4.278376 3.829122 1.089534 2.155255 0.000000 16 H 2.487357 3.092737 2.155122 1.089535 2.447699 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 1.425777 -0.760544 -0.242502 2 1 0 1.264689 -1.322447 -1.153440 3 1 0 1.906032 -1.324025 0.547600 4 6 0 1.484789 0.619439 -0.264501 5 1 0 2.031224 1.160440 0.499036 6 1 0 1.363858 1.163683 -1.193093 7 6 0 -0.292626 1.418261 0.512354 8 1 0 0.002250 1.029769 1.480818 9 1 0 -0.115793 2.480814 0.404899 10 6 0 -0.458926 -1.394094 0.497068 11 1 0 -0.388930 -2.465994 0.369578 12 1 0 -0.133049 -1.053791 1.474640 13 6 0 -1.224124 0.773252 -0.275582 14 6 0 -1.305248 -0.637032 -0.286446 15 1 0 -1.785579 1.329815 -1.025308 16 1 0 -1.922557 -1.113951 -1.047079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4124611 3.8591047 2.4519098 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0441980271 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999673 -0.000431 -0.000233 0.025562 Ang= -2.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112955145953 A.U. after 15 cycles NFock= 14 Conv=0.19D-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 0.000311224 0.001566146 -0.002069231 2 1 0.000500428 0.000389362 -0.000136469 3 1 -0.000118587 -0.000520903 -0.000045880 4 6 -0.000779609 0.001408848 0.001897681 5 1 -0.000157526 -0.000835015 0.000130501 6 1 0.000310251 0.000348971 0.000007134 7 6 -0.000384589 -0.001549106 0.001016257 8 1 -0.000614477 0.000513965 -0.000253822 9 1 0.000075100 0.000455108 0.000141729 10 6 -0.000894533 -0.001330226 -0.000306137 11 1 0.000165364 0.000537851 -0.000103136 12 1 -0.000229154 -0.000236419 0.000058245 13 6 0.001359958 0.000062345 -0.003267208 14 6 0.000498168 -0.000865399 0.002992004 15 1 0.000012644 0.000083679 -0.000098097 16 1 -0.000054661 -0.000029205 0.000036428 ------------------------------------------------------------------- Cartesian Forces: Max 0.003267208 RMS 0.000966217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002404397 RMS 0.000448830 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04282 0.00216 0.00631 0.00968 0.01150 Eigenvalues --- 0.01463 0.01590 0.01727 0.01792 0.01945 Eigenvalues --- 0.02312 0.02423 0.02655 0.02795 0.03831 Eigenvalues --- 0.04133 0.04775 0.04982 0.05670 0.05999 Eigenvalues --- 0.06759 0.07541 0.07830 0.09020 0.10411 Eigenvalues --- 0.10882 0.11161 0.12478 0.20649 0.23190 Eigenvalues --- 0.23478 0.25744 0.26124 0.26257 0.27425 Eigenvalues --- 0.27532 0.27742 0.28096 0.36837 0.65437 Eigenvalues --- 0.68771 0.77621 Eigenvectors required to have negative eigenvalues: R4 D1 D32 D42 D3 1 -0.41778 0.26944 -0.24048 0.23084 0.23027 D5 D29 A10 A11 D8 1 -0.22345 0.20355 0.20244 -0.19451 -0.19232 RFO step: Lambda0=2.512582497D-05 Lambda=-1.54913118D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01080513 RMS(Int)= 0.00009116 Iteration 2 RMS(Cart)= 0.00009093 RMS(Int)= 0.00002989 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04535 0.00045 0.00000 0.00140 0.00141 2.04676 R2 2.04616 0.00009 0.00000 -0.00004 -0.00004 2.04612 R3 2.61051 0.00195 0.00000 0.00046 0.00045 2.61096 R4 4.00892 -0.00104 0.00000 0.00125 0.00121 4.01013 R5 4.51172 -0.00052 0.00000 -0.00321 -0.00318 4.50854 R6 2.04777 0.00025 0.00000 -0.00105 -0.00103 2.04674 R7 2.04677 0.00044 0.00000 0.00126 0.00129 2.04806 R8 4.39638 -0.00033 0.00000 0.00078 0.00078 4.39715 R9 4.26664 0.00031 0.00000 0.02811 0.02811 4.29476 R10 4.51850 -0.00087 0.00000 -0.02015 -0.02017 4.49833 R11 2.04911 0.00093 0.00000 0.00275 0.00273 2.05184 R12 2.04565 0.00005 0.00000 -0.00004 -0.00004 2.04561 R13 2.60794 0.00139 0.00000 -0.00052 -0.00050 2.60743 R14 2.04416 0.00004 0.00000 0.00031 0.00031 2.04447 R15 2.05072 0.00016 0.00000 -0.00008 -0.00008 2.05064 R16 2.60707 0.00082 0.00000 -0.00004 -0.00005 2.60701 R17 2.66953 -0.00240 0.00000 -0.00480 -0.00479 2.66474 R18 2.05892 -0.00004 0.00000 0.00027 0.00027 2.05919 R19 2.05892 -0.00007 0.00000 0.00077 0.00077 2.05970 A1 1.99323 0.00008 0.00000 -0.00064 -0.00067 1.99256 A2 2.10780 -0.00015 0.00000 0.00041 0.00043 2.10823 A3 2.10893 0.00000 0.00000 -0.00078 -0.00076 2.10817 A4 1.55504 0.00033 0.00000 0.00703 0.00704 1.56208 A5 1.91967 -0.00022 0.00000 -0.00168 -0.00175 1.91792 A6 2.10488 0.00042 0.00000 0.00408 0.00404 2.10892 A7 2.10697 -0.00056 0.00000 -0.00341 -0.00341 2.10356 A8 1.70825 0.00019 0.00000 0.01214 0.01205 1.72030 A9 1.99273 0.00002 0.00000 -0.00322 -0.00320 1.98954 A10 2.07534 0.00009 0.00000 -0.01764 -0.01762 2.05772 A11 1.06940 -0.00002 0.00000 0.01411 0.01410 1.08349 A12 1.99379 0.00021 0.00000 -0.00381 -0.00388 1.98991 A13 1.49125 0.00016 0.00000 0.00043 0.00044 1.49170 A14 1.58141 -0.00028 0.00000 0.00203 0.00204 1.58345 A15 1.97785 0.00002 0.00000 -0.00034 -0.00036 1.97749 A16 2.12472 -0.00009 0.00000 0.00158 0.00162 2.12634 A17 2.10871 0.00005 0.00000 -0.00088 -0.00089 2.10782 A18 1.12237 -0.00028 0.00000 0.00492 0.00491 1.12728 A19 1.40532 -0.00018 0.00000 0.00939 0.00925 1.41456 A20 1.76946 0.00037 0.00000 0.00900 0.00900 1.77846 A21 1.52439 -0.00005 0.00000 -0.00239 -0.00235 1.52204 A22 1.75496 -0.00030 0.00000 -0.00701 -0.00703 1.74793 A23 1.47218 0.00026 0.00000 0.01356 0.01356 1.48574 A24 1.97855 0.00013 0.00000 0.00024 0.00022 1.97877 A25 1.60459 -0.00044 0.00000 -0.01496 -0.01496 1.58964 A26 1.97956 0.00001 0.00000 -0.00048 -0.00049 1.97908 A27 2.11359 -0.00021 0.00000 -0.00408 -0.00404 2.10955 A28 2.12203 0.00022 0.00000 0.00517 0.00513 2.12716 A29 2.10568 0.00017 0.00000 0.00126 0.00124 2.10693 A30 2.09665 0.00004 0.00000 -0.00075 -0.00075 2.09590 A31 2.06586 -0.00018 0.00000 -0.00018 -0.00018 2.06568 A32 2.10393 0.00072 0.00000 0.00536 0.00532 2.10925 A33 2.09885 -0.00037 0.00000 -0.00380 -0.00378 2.09507 A34 2.06564 -0.00031 0.00000 -0.00105 -0.00103 2.06461 D1 -2.69434 0.00022 0.00000 -0.00027 -0.00027 -2.69461 D2 0.00758 -0.00010 0.00000 -0.00780 -0.00780 -0.00022 D3 2.28579 -0.00020 0.00000 -0.02308 -0.02314 2.26264 D4 0.02226 0.00004 0.00000 -0.00320 -0.00318 0.01908 D5 2.72418 -0.00029 0.00000 -0.01073 -0.01071 2.71347 D6 -1.28080 -0.00039 0.00000 -0.02601 -0.02605 -1.30685 D7 1.79196 0.00030 0.00000 0.00416 0.00415 1.79611 D8 -1.78931 -0.00002 0.00000 -0.00338 -0.00338 -1.79269 D9 0.48890 -0.00012 0.00000 -0.01866 -0.01872 0.47018 D10 -1.08777 -0.00002 0.00000 0.01656 0.01654 -1.07123 D11 0.89077 -0.00001 0.00000 0.01592 0.01590 0.90667 D12 3.01389 0.00019 0.00000 0.02030 0.02029 3.03418 D13 3.05451 -0.00011 0.00000 0.01480 0.01477 3.06928 D14 -1.25014 -0.00010 0.00000 0.01415 0.01413 -1.23601 D15 0.87299 0.00010 0.00000 0.01854 0.01852 0.89150 D16 1.99597 -0.00021 0.00000 -0.00787 -0.00787 1.98810 D17 -1.55888 -0.00041 0.00000 -0.01320 -0.01318 -1.57206 D18 -0.11027 -0.00003 0.00000 -0.00509 -0.00509 -0.11536 D19 -2.06057 0.00047 0.00000 0.01707 0.01713 -2.04343 D20 0.23840 -0.00006 0.00000 0.01106 0.01103 0.24943 D21 0.22866 -0.00005 0.00000 0.01229 0.01233 0.24098 D22 2.21060 0.00007 0.00000 0.01170 0.01171 2.22231 D23 -1.96294 0.00014 0.00000 0.01062 0.01063 -1.95231 D24 -0.10287 -0.00002 0.00000 -0.00605 -0.00608 -0.10896 D25 0.30116 0.00003 0.00000 -0.01237 -0.01237 0.28879 D26 -1.77302 -0.00032 0.00000 -0.00457 -0.00459 -1.77760 D27 -1.36898 -0.00027 0.00000 -0.01089 -0.01087 -1.37985 D28 1.76437 -0.00029 0.00000 -0.00527 -0.00531 1.75906 D29 2.16840 -0.00024 0.00000 -0.01158 -0.01159 2.15681 D30 1.48070 0.00017 0.00000 0.00126 0.00121 1.48192 D31 -1.47265 -0.00002 0.00000 -0.00071 -0.00074 -1.47339 D32 -0.60133 0.00015 0.00000 0.00393 0.00394 -0.59739 D33 2.72850 -0.00004 0.00000 0.00196 0.00199 2.73048 D34 2.96519 0.00018 0.00000 0.00300 0.00299 2.96818 D35 0.01183 -0.00001 0.00000 0.00104 0.00104 0.01287 D36 -1.02492 -0.00017 0.00000 -0.00512 -0.00512 -1.03004 D37 1.92990 0.00004 0.00000 -0.00206 -0.00206 1.92784 D38 -1.47390 -0.00029 0.00000 -0.00268 -0.00264 -1.47653 D39 1.48093 -0.00008 0.00000 0.00038 0.00042 1.48135 D40 -2.94990 -0.00032 0.00000 -0.00959 -0.00959 -2.95949 D41 0.00492 -0.00012 0.00000 -0.00653 -0.00654 -0.00162 D42 0.60504 -0.00037 0.00000 -0.01122 -0.01123 0.59380 D43 -2.72332 -0.00016 0.00000 -0.00816 -0.00818 -2.73151 D44 0.00654 -0.00008 0.00000 -0.00244 -0.00243 0.00411 D45 -2.95177 -0.00027 0.00000 -0.00514 -0.00513 -2.95689 D46 2.96316 0.00013 0.00000 -0.00057 -0.00058 2.96258 D47 0.00484 -0.00006 0.00000 -0.00327 -0.00327 0.00157 Item Value Threshold Converged? Maximum Force 0.002404 0.000450 NO RMS Force 0.000449 0.000300 NO Maximum Displacement 0.036764 0.001800 NO RMS Displacement 0.010794 0.001200 NO Predicted change in Energy=-6.548741D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264471 -3.257526 -0.807277 2 1 0 2.090434 -3.656757 -1.383041 3 1 0 0.332247 -3.194588 -1.354421 4 6 0 1.271863 -3.314221 0.573198 5 1 0 0.345104 -3.314527 1.133733 6 1 0 2.106466 -3.760416 1.101346 7 6 0 1.739915 -1.423516 1.367618 8 1 0 0.770557 -1.085215 1.014296 9 1 0 1.760672 -1.628477 2.430325 10 6 0 1.753749 -1.295819 -1.451857 11 1 0 1.785215 -1.415533 -2.526640 12 1 0 0.781365 -0.988599 -1.080856 13 6 0 2.903042 -1.144893 0.679622 14 6 0 2.909565 -1.083664 -0.729154 15 1 0 3.859207 -1.140816 1.202236 16 1 0 3.871341 -1.036166 -1.239749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083099 0.000000 3 H 1.082760 1.818142 0.000000 4 C 1.381658 2.148083 2.147767 0.000000 5 H 2.148489 3.081793 2.491076 1.083089 0.000000 6 H 2.145855 2.486600 3.082013 1.083787 1.817213 7 C 2.884408 3.560387 3.539452 2.103555 2.361382 8 H 2.877675 3.755280 3.201935 2.326873 2.272687 9 H 3.658153 4.331792 4.337902 2.555306 2.554945 10 C 2.122067 2.385816 2.373917 2.899483 3.569977 11 H 2.572998 2.534573 2.578808 3.671176 4.367886 12 H 2.335865 2.987314 2.267803 2.895686 3.241091 13 C 3.059249 3.350279 3.866208 2.716258 3.384756 14 C 2.727291 2.778372 3.389620 3.058361 3.876023 15 H 3.905287 4.017733 4.816007 3.437111 4.132630 16 H 3.452136 3.171696 4.146941 3.903024 4.822727 6 7 8 9 10 6 H 0.000000 7 C 2.380412 0.000000 8 H 2.991476 1.085789 0.000000 9 H 2.535926 1.082490 1.811242 0.000000 10 C 3.566159 2.822399 2.663255 3.896414 0.000000 11 H 4.331738 3.894529 3.698225 4.961597 1.081887 12 H 3.768404 2.665145 2.097407 3.700929 1.085152 13 C 2.766468 1.379795 2.159412 2.145652 2.426284 14 C 3.340763 2.424878 2.759524 3.405742 1.379573 15 H 3.153503 2.144451 3.094862 2.479892 3.391340 16 H 4.002130 3.389894 3.833795 4.274950 2.143970 11 12 13 14 15 11 H 0.000000 12 H 1.811153 0.000000 13 C 3.406303 2.761381 0.000000 14 C 2.145986 2.159158 1.410121 0.000000 15 H 4.275679 3.835204 1.089676 2.152987 0.000000 16 H 2.480308 3.094424 2.152536 1.089944 2.444257 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 1.434264 -0.741385 -0.250191 2 1 0 1.264632 -1.293938 -1.166168 3 1 0 1.935031 -1.309319 0.523793 4 6 0 1.478814 0.639546 -0.255111 5 1 0 2.029901 1.179877 0.504775 6 1 0 1.344500 1.191350 -1.178186 7 6 0 -0.319307 1.419318 0.508865 8 1 0 -0.017795 1.040771 1.480838 9 1 0 -0.164045 2.484792 0.397321 10 6 0 -0.437036 -1.400618 0.502684 11 1 0 -0.361848 -2.472828 0.379421 12 1 0 -0.106981 -1.054735 1.476842 13 6 0 -1.234961 0.753067 -0.279501 14 6 0 -1.291480 -0.655914 -0.283803 15 1 0 -1.803947 1.296128 -1.033645 16 1 0 -1.901212 -1.146176 -1.042649 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4044193 3.8602047 2.4500936 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0135361128 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000324 -0.000116 -0.007426 Ang= 0.85 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(RPM6) = 0.112883757618 A.U. after 14 cycles NFock= 13 Conv=0.28D-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 0.000022787 0.001062199 -0.001349781 2 1 0.000185505 0.000431357 0.000114094 3 1 0.000010206 -0.000042147 -0.000131114 4 6 0.000361718 0.000056900 0.001291316 5 1 -0.000106362 0.000171858 -0.000006297 6 1 0.000135136 0.000317186 0.000011019 7 6 -0.001301952 -0.000981250 0.000694761 8 1 0.000144279 0.000162606 -0.000096387 9 1 -0.000087578 0.000153883 0.000007346 10 6 -0.000744349 -0.001127061 -0.000062242 11 1 -0.000096861 0.000161114 -0.000052953 12 1 0.000032588 -0.000066343 0.000158644 13 6 0.000791449 -0.000098385 -0.000767013 14 6 0.000565796 -0.000251876 0.000180808 15 1 0.000058279 0.000058184 0.000002032 16 1 0.000029360 -0.000008226 0.000005767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349781 RMS 0.000498720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001169601 RMS 0.000226974 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03804 0.00103 0.00632 0.00841 0.01186 Eigenvalues --- 0.01489 0.01671 0.01724 0.01793 0.01935 Eigenvalues --- 0.02306 0.02377 0.02656 0.02794 0.03815 Eigenvalues --- 0.04248 0.04789 0.04999 0.05682 0.06015 Eigenvalues --- 0.06751 0.07455 0.07875 0.09054 0.10189 Eigenvalues --- 0.10895 0.11162 0.12477 0.20705 0.23200 Eigenvalues --- 0.23481 0.25751 0.26125 0.26262 0.27427 Eigenvalues --- 0.27539 0.27749 0.28096 0.36817 0.65473 Eigenvalues --- 0.68792 0.77579 Eigenvectors required to have negative eigenvalues: R4 D1 D5 D32 D42 1 -0.41281 0.26534 -0.25036 -0.24794 0.22851 D8 D3 D28 D29 D33 1 -0.21738 0.19796 0.19684 0.19629 -0.19417 RFO step: Lambda0=1.278289965D-05 Lambda=-8.71570785D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02412600 RMS(Int)= 0.00041982 Iteration 2 RMS(Cart)= 0.00043932 RMS(Int)= 0.00016709 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04676 0.00011 0.00000 0.00017 0.00039 2.04715 R2 2.04612 0.00006 0.00000 -0.00038 -0.00038 2.04574 R3 2.61096 0.00117 0.00000 -0.00036 -0.00036 2.61060 R4 4.01013 -0.00080 0.00000 -0.01266 -0.01292 3.99721 R5 4.50854 -0.00053 0.00000 -0.00441 -0.00431 4.50423 R6 2.04674 0.00016 0.00000 -0.00003 0.00010 2.04685 R7 2.04806 0.00001 0.00000 -0.00148 -0.00142 2.04664 R8 4.39715 -0.00015 0.00000 0.01119 0.01103 4.40819 R9 4.29476 -0.00012 0.00000 -0.00852 -0.00837 4.28639 R10 4.49833 -0.00043 0.00000 -0.03023 -0.03024 4.46809 R11 2.05184 -0.00014 0.00000 -0.00132 -0.00140 2.05044 R12 2.04561 -0.00002 0.00000 -0.00068 -0.00068 2.04493 R13 2.60743 0.00113 0.00000 0.00147 0.00148 2.60892 R14 2.04447 0.00003 0.00000 -0.00091 -0.00091 2.04356 R15 2.05064 0.00001 0.00000 0.00128 0.00128 2.05192 R16 2.60701 0.00049 0.00000 -0.00044 -0.00045 2.60656 R17 2.66474 -0.00003 0.00000 0.00442 0.00442 2.66916 R18 2.05919 0.00005 0.00000 0.00013 0.00013 2.05932 R19 2.05970 0.00002 0.00000 -0.00127 -0.00127 2.05842 A1 1.99256 0.00019 0.00000 -0.00036 -0.00052 1.99204 A2 2.10823 -0.00024 0.00000 -0.00377 -0.00354 2.10469 A3 2.10817 0.00002 0.00000 0.00561 0.00562 2.11379 A4 1.56208 -0.00005 0.00000 -0.00304 -0.00279 1.55929 A5 1.91792 0.00010 0.00000 -0.00417 -0.00474 1.91317 A6 2.10892 -0.00012 0.00000 -0.00285 -0.00288 2.10604 A7 2.10356 0.00005 0.00000 0.00672 0.00679 2.11034 A8 1.72030 -0.00013 0.00000 0.01680 0.01650 1.73679 A9 1.98954 0.00007 0.00000 0.00390 0.00374 1.99328 A10 2.05772 0.00011 0.00000 -0.02953 -0.02940 2.02832 A11 1.08349 -0.00017 0.00000 0.02116 0.02093 1.10443 A12 1.98991 0.00035 0.00000 -0.00176 -0.00199 1.98792 A13 1.49170 0.00002 0.00000 -0.00756 -0.00751 1.48418 A14 1.58345 -0.00026 0.00000 0.00597 0.00599 1.58945 A15 1.97749 -0.00005 0.00000 -0.00177 -0.00187 1.97561 A16 2.12634 -0.00011 0.00000 0.00155 0.00169 2.12803 A17 2.10782 0.00014 0.00000 0.00129 0.00130 2.10912 A18 1.12728 -0.00028 0.00000 0.00321 0.00305 1.13033 A19 1.41456 -0.00023 0.00000 0.01533 0.01506 1.42963 A20 1.77846 0.00007 0.00000 -0.00040 -0.00040 1.77806 A21 1.52204 -0.00001 0.00000 0.01025 0.01057 1.53261 A22 1.74793 -0.00012 0.00000 -0.00697 -0.00728 1.74065 A23 1.48574 0.00012 0.00000 0.02033 0.02069 1.50643 A24 1.97877 0.00011 0.00000 0.01829 0.01769 1.99647 A25 1.58964 -0.00028 0.00000 -0.02947 -0.02952 1.56011 A26 1.97908 0.00001 0.00000 0.00265 0.00264 1.98172 A27 2.10955 -0.00002 0.00000 0.00728 0.00736 2.11692 A28 2.12716 0.00003 0.00000 -0.01121 -0.01127 2.11589 A29 2.10693 0.00004 0.00000 0.00194 0.00178 2.10871 A30 2.09590 0.00002 0.00000 0.00014 0.00020 2.09609 A31 2.06568 -0.00004 0.00000 -0.00118 -0.00112 2.06455 A32 2.10925 -0.00005 0.00000 -0.00830 -0.00848 2.10077 A33 2.09507 0.00004 0.00000 0.00552 0.00562 2.10069 A34 2.06461 0.00003 0.00000 0.00225 0.00230 2.06691 D1 -2.69461 0.00000 0.00000 -0.04196 -0.04216 -2.73677 D2 -0.00022 0.00001 0.00000 -0.02071 -0.02075 -0.02098 D3 2.26264 0.00009 0.00000 -0.04095 -0.04105 2.22159 D4 0.01908 -0.00005 0.00000 -0.03797 -0.03798 -0.01891 D5 2.71347 -0.00004 0.00000 -0.01673 -0.01657 2.69689 D6 -1.30685 0.00004 0.00000 -0.03696 -0.03688 -1.34373 D7 1.79611 -0.00004 0.00000 -0.04190 -0.04201 1.75410 D8 -1.79269 -0.00002 0.00000 -0.02065 -0.02060 -1.81329 D9 0.47018 0.00005 0.00000 -0.04089 -0.04090 0.42928 D10 -1.07123 0.00012 0.00000 0.05961 0.05956 -1.01167 D11 0.90667 0.00013 0.00000 0.06444 0.06447 0.97113 D12 3.03418 0.00016 0.00000 0.05451 0.05448 3.08866 D13 3.06928 0.00010 0.00000 0.05573 0.05567 3.12495 D14 -1.23601 0.00011 0.00000 0.06056 0.06058 -1.17543 D15 0.89150 0.00014 0.00000 0.05063 0.05060 0.94210 D16 1.98810 0.00000 0.00000 -0.01176 -0.01199 1.97611 D17 -1.57206 -0.00003 0.00000 0.00641 0.00645 -1.56561 D18 -0.11536 0.00004 0.00000 -0.01413 -0.01395 -0.12931 D19 -2.04343 -0.00011 0.00000 0.02878 0.02882 -2.01461 D20 0.24943 -0.00007 0.00000 0.03199 0.03173 0.28116 D21 0.24098 -0.00005 0.00000 0.03441 0.03453 0.27551 D22 2.22231 -0.00005 0.00000 0.02886 0.02891 2.25121 D23 -1.95231 0.00011 0.00000 0.02990 0.02992 -1.92239 D24 -0.10896 0.00001 0.00000 -0.01602 -0.01609 -0.12505 D25 0.28879 0.00007 0.00000 -0.02724 -0.02747 0.26132 D26 -1.77760 -0.00015 0.00000 -0.00529 -0.00529 -1.78289 D27 -1.37985 -0.00009 0.00000 -0.01651 -0.01667 -1.39652 D28 1.75906 -0.00014 0.00000 -0.00834 -0.00846 1.75060 D29 2.15681 -0.00008 0.00000 -0.01957 -0.01985 2.13696 D30 1.48192 0.00023 0.00000 0.01357 0.01330 1.49521 D31 -1.47339 0.00011 0.00000 0.00807 0.00798 -1.46541 D32 -0.59739 0.00003 0.00000 0.01089 0.01081 -0.58659 D33 2.73048 -0.00010 0.00000 0.00539 0.00549 2.73597 D34 2.96818 0.00008 0.00000 0.00827 0.00808 2.97626 D35 0.01287 -0.00004 0.00000 0.00278 0.00276 0.01563 D36 -1.03004 -0.00009 0.00000 -0.01267 -0.01270 -1.04274 D37 1.92784 -0.00001 0.00000 -0.01583 -0.01598 1.91186 D38 -1.47653 -0.00012 0.00000 -0.00448 -0.00410 -1.48064 D39 1.48135 -0.00004 0.00000 -0.00764 -0.00739 1.47396 D40 -2.95949 -0.00008 0.00000 -0.01028 -0.01008 -2.96958 D41 -0.00162 -0.00001 0.00000 -0.01345 -0.01337 -0.01498 D42 0.59380 -0.00017 0.00000 -0.00718 -0.00701 0.58679 D43 -2.73151 -0.00009 0.00000 -0.01035 -0.01029 -2.74180 D44 0.00411 -0.00005 0.00000 -0.01392 -0.01381 -0.00970 D45 -2.95689 -0.00013 0.00000 -0.01118 -0.01096 -2.96786 D46 2.96258 0.00008 0.00000 -0.00839 -0.00845 2.95412 D47 0.00157 0.00000 0.00000 -0.00564 -0.00561 -0.00404 Item Value Threshold Converged? Maximum Force 0.001170 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.090153 0.001800 NO RMS Displacement 0.024120 0.001200 NO Predicted change in Energy=-3.864511D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285207 -3.262590 -0.811819 2 1 0 2.138141 -3.643968 -1.360093 3 1 0 0.369920 -3.223106 -1.388558 4 6 0 1.257583 -3.311823 0.568495 5 1 0 0.315779 -3.294267 1.103191 6 1 0 2.076772 -3.748725 1.126179 7 6 0 1.746333 -1.420354 1.370997 8 1 0 0.777859 -1.074969 1.024448 9 1 0 1.771116 -1.623620 2.433575 10 6 0 1.739196 -1.295531 -1.443305 11 1 0 1.745652 -1.403156 -2.519323 12 1 0 0.776967 -0.989758 -1.043752 13 6 0 2.908140 -1.156003 0.673632 14 6 0 2.905627 -1.087314 -0.737154 15 1 0 3.868494 -1.164200 1.188608 16 1 0 3.862428 -1.041348 -1.255739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083305 0.000000 3 H 1.082560 1.817839 0.000000 4 C 1.381468 2.145963 2.150784 0.000000 5 H 2.146639 3.084001 2.493353 1.083144 0.000000 6 H 2.149125 2.489235 3.084400 1.083035 1.818833 7 C 2.893296 3.543562 3.572054 2.112000 2.372710 8 H 2.900856 3.759809 3.256303 2.332712 2.268260 9 H 3.668094 4.313750 4.373832 2.567542 2.584374 10 C 2.115231 2.383535 2.365050 2.888724 3.536341 11 H 2.566140 2.553253 2.546269 3.662765 4.329370 12 H 2.340484 2.999616 2.296175 2.867459 3.183209 13 C 3.046012 3.304377 3.868864 2.717160 3.387777 14 C 2.713514 2.741088 3.378719 3.060916 3.868439 15 H 3.883082 3.954649 4.808420 3.437104 4.143219 16 H 3.431188 3.123730 4.120112 3.907443 4.818601 6 7 8 9 10 6 H 0.000000 7 C 2.364410 0.000000 8 H 2.974306 1.085048 0.000000 9 H 2.513719 1.082129 1.809203 0.000000 10 C 3.568524 2.817079 2.657560 3.890869 0.000000 11 H 4.347530 3.890359 3.688177 4.957868 1.081406 12 H 3.742992 2.637442 2.069955 3.671773 1.085829 13 C 2.760105 1.380578 2.160494 2.146832 2.422255 14 C 3.352926 2.428823 2.762388 3.410024 1.379334 15 H 3.145463 2.145333 3.096278 2.481936 3.387938 16 H 4.023927 3.394297 3.836007 4.280615 2.146603 11 12 13 14 15 11 H 0.000000 12 H 1.812887 0.000000 13 C 3.406968 2.742070 0.000000 14 C 2.149750 2.152838 1.412460 0.000000 15 H 4.279289 3.817251 1.089747 2.154433 0.000000 16 H 2.491645 3.093165 2.155524 1.089271 2.447439 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 1.437282 -0.720420 -0.267351 2 1 0 1.246577 -1.250113 -1.192881 3 1 0 1.956624 -1.307209 0.479576 4 6 0 1.473174 0.660352 -0.242127 5 1 0 2.009687 1.184870 0.539049 6 1 0 1.331054 1.237276 -1.147624 7 6 0 -0.351165 1.419161 0.503889 8 1 0 -0.049925 1.054120 1.480274 9 1 0 -0.217703 2.486782 0.388237 10 6 0 -0.406395 -1.397340 0.518039 11 1 0 -0.307884 -2.470137 0.423997 12 1 0 -0.087844 -1.015486 1.483304 13 6 0 -1.242724 0.727057 -0.291165 14 6 0 -1.275965 -0.684977 -0.281305 15 1 0 -1.813078 1.251762 -1.057278 16 1 0 -1.872749 -1.194862 -1.036538 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4011523 3.8685896 2.4592645 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0743724261 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.001551 0.000173 -0.008660 Ang= 1.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112904361329 A.U. after 15 cycles NFock= 14 Conv=0.22D-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 0.000338091 0.000518908 -0.000462474 2 1 -0.000031673 -0.000219924 -0.000085586 3 1 -0.000146985 0.000078363 0.000166347 4 6 -0.000462270 0.000211585 0.000536906 5 1 0.000064723 -0.000214475 0.000143343 6 1 0.000143182 -0.000244055 -0.000244106 7 6 0.000842410 0.000242269 -0.000073525 8 1 -0.000052478 0.000053399 -0.000384725 9 1 0.000026906 -0.000143206 -0.000024555 10 6 -0.000479849 0.000091809 -0.000025940 11 1 0.000193571 0.000139757 -0.000053865 12 1 -0.000500916 -0.000346915 -0.000497744 13 6 -0.000178737 0.000403758 -0.000679835 14 6 0.000353113 -0.000674981 0.001728290 15 1 -0.000086878 0.000053699 -0.000034945 16 1 -0.000022211 0.000050008 -0.000007586 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728290 RMS 0.000397211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001122607 RMS 0.000214856 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03751 0.00177 0.00635 0.00826 0.01199 Eigenvalues --- 0.01489 0.01676 0.01727 0.01795 0.01945 Eigenvalues --- 0.02305 0.02367 0.02665 0.02792 0.03834 Eigenvalues --- 0.04268 0.04817 0.05012 0.05703 0.06042 Eigenvalues --- 0.06766 0.07456 0.07937 0.09064 0.10158 Eigenvalues --- 0.10898 0.11170 0.12495 0.20764 0.23192 Eigenvalues --- 0.23484 0.25751 0.26125 0.26266 0.27427 Eigenvalues --- 0.27547 0.27748 0.28096 0.36835 0.65524 Eigenvalues --- 0.68844 0.77597 Eigenvectors required to have negative eigenvalues: R4 D1 D5 D32 D42 1 -0.41561 0.26311 -0.25378 -0.24767 0.22849 D8 D28 D33 D29 D3 1 -0.21880 0.19591 -0.19408 0.19276 0.19016 RFO step: Lambda0=1.771602063D-06 Lambda=-8.44263371D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01337718 RMS(Int)= 0.00013267 Iteration 2 RMS(Cart)= 0.00013939 RMS(Int)= 0.00005446 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04715 0.00005 0.00000 -0.00006 0.00002 2.04717 R2 2.04574 0.00004 0.00000 0.00030 0.00030 2.04604 R3 2.61060 0.00034 0.00000 0.00055 0.00055 2.61114 R4 3.99721 -0.00043 0.00000 0.00744 0.00736 4.00457 R5 4.50423 0.00010 0.00000 -0.00131 -0.00128 4.50295 R6 2.04685 -0.00007 0.00000 -0.00028 -0.00022 2.04663 R7 2.04664 0.00015 0.00000 0.00065 0.00066 2.04730 R8 4.40819 -0.00012 0.00000 0.00052 0.00045 4.40864 R9 4.28639 0.00013 0.00000 0.01324 0.01329 4.29968 R10 4.46809 0.00010 0.00000 0.01732 0.01732 4.48540 R11 2.05044 0.00033 0.00000 0.00067 0.00066 2.05110 R12 2.04493 0.00000 0.00000 -0.00009 -0.00009 2.04484 R13 2.60892 -0.00060 0.00000 -0.00149 -0.00148 2.60744 R14 2.04356 0.00004 0.00000 0.00093 0.00093 2.04449 R15 2.05192 0.00016 0.00000 -0.00084 -0.00084 2.05108 R16 2.60656 0.00075 0.00000 0.00047 0.00047 2.60703 R17 2.66916 -0.00112 0.00000 -0.00294 -0.00293 2.66623 R18 2.05932 -0.00009 0.00000 -0.00017 -0.00017 2.05915 R19 2.05842 -0.00001 0.00000 0.00094 0.00094 2.05937 A1 1.99204 -0.00014 0.00000 0.00071 0.00067 1.99270 A2 2.10469 0.00001 0.00000 0.00190 0.00196 2.10665 A3 2.11379 0.00011 0.00000 -0.00321 -0.00321 2.11059 A4 1.55929 -0.00011 0.00000 0.00131 0.00138 1.56067 A5 1.91317 -0.00009 0.00000 0.00432 0.00417 1.91734 A6 2.10604 0.00025 0.00000 0.00254 0.00255 2.10858 A7 2.11034 -0.00020 0.00000 -0.00361 -0.00357 2.10677 A8 1.73679 0.00000 0.00000 -0.01190 -0.01197 1.72482 A9 1.99328 -0.00007 0.00000 -0.00121 -0.00125 1.99203 A10 2.02832 0.00005 0.00000 0.01407 0.01406 2.04239 A11 1.10443 0.00003 0.00000 -0.00924 -0.00933 1.09509 A12 1.98792 -0.00017 0.00000 0.00297 0.00286 1.99078 A13 1.48418 0.00000 0.00000 0.00512 0.00512 1.48930 A14 1.58945 0.00016 0.00000 -0.00668 -0.00666 1.58278 A15 1.97561 0.00011 0.00000 0.00282 0.00279 1.97840 A16 2.12803 -0.00009 0.00000 -0.00393 -0.00389 2.12415 A17 2.10912 -0.00003 0.00000 0.00112 0.00113 2.11024 A18 1.13033 0.00011 0.00000 -0.00195 -0.00202 1.12831 A19 1.42963 0.00005 0.00000 -0.01074 -0.01085 1.41878 A20 1.77806 0.00017 0.00000 0.00532 0.00532 1.78338 A21 1.53261 -0.00008 0.00000 -0.01031 -0.01016 1.52245 A22 1.74065 -0.00018 0.00000 0.00065 0.00057 1.74122 A23 1.50643 0.00002 0.00000 -0.00738 -0.00726 1.49917 A24 1.99647 -0.00013 0.00000 -0.01358 -0.01378 1.98269 A25 1.56011 -0.00005 0.00000 0.01245 0.01246 1.57257 A26 1.98172 -0.00022 0.00000 -0.00405 -0.00404 1.97767 A27 2.11692 -0.00009 0.00000 -0.00612 -0.00609 2.11082 A28 2.11589 0.00036 0.00000 0.01214 0.01210 2.12799 A29 2.10871 -0.00006 0.00000 -0.00192 -0.00196 2.10674 A30 2.09609 0.00004 0.00000 0.00067 0.00068 2.09678 A31 2.06455 0.00002 0.00000 0.00090 0.00092 2.06547 A32 2.10077 0.00047 0.00000 0.00690 0.00684 2.10760 A33 2.10069 -0.00025 0.00000 -0.00436 -0.00433 2.09636 A34 2.06691 -0.00020 0.00000 -0.00162 -0.00161 2.06530 D1 -2.73677 0.00014 0.00000 0.01972 0.01966 -2.71712 D2 -0.02098 0.00006 0.00000 0.01315 0.01313 -0.00784 D3 2.22159 -0.00001 0.00000 0.01902 0.01899 2.24058 D4 -0.01891 0.00002 0.00000 0.01823 0.01823 -0.00068 D5 2.69689 -0.00005 0.00000 0.01166 0.01170 2.70859 D6 -1.34373 -0.00013 0.00000 0.01754 0.01756 -1.32616 D7 1.75410 -0.00012 0.00000 0.02131 0.02127 1.77537 D8 -1.81329 -0.00020 0.00000 0.01474 0.01474 -1.79854 D9 0.42928 -0.00027 0.00000 0.02061 0.02061 0.44989 D10 -1.01167 -0.00022 0.00000 -0.03375 -0.03376 -1.04544 D11 0.97113 -0.00045 0.00000 -0.03983 -0.03983 0.93130 D12 3.08866 -0.00012 0.00000 -0.02928 -0.02928 3.05938 D13 3.12495 -0.00028 0.00000 -0.03176 -0.03178 3.09317 D14 -1.17543 -0.00051 0.00000 -0.03784 -0.03785 -1.21328 D15 0.94210 -0.00017 0.00000 -0.02729 -0.02730 0.91480 D16 1.97611 -0.00011 0.00000 0.00365 0.00358 1.97968 D17 -1.56561 -0.00011 0.00000 -0.00162 -0.00161 -1.56722 D18 -0.12931 0.00003 0.00000 0.01082 0.01088 -0.11843 D19 -2.01461 0.00011 0.00000 -0.01910 -0.01908 -2.03369 D20 0.28116 -0.00012 0.00000 -0.02408 -0.02418 0.25699 D21 0.27551 -0.00014 0.00000 -0.02516 -0.02514 0.25037 D22 2.25121 -0.00003 0.00000 -0.01951 -0.01949 2.23172 D23 -1.92239 -0.00008 0.00000 -0.01793 -0.01793 -1.94033 D24 -0.12505 0.00006 0.00000 0.01163 0.01162 -0.11343 D25 0.26132 0.00009 0.00000 0.01889 0.01879 0.28011 D26 -1.78289 0.00008 0.00000 0.00279 0.00281 -1.78008 D27 -1.39652 0.00010 0.00000 0.01005 0.00998 -1.38654 D28 1.75060 0.00008 0.00000 0.00236 0.00234 1.75294 D29 2.13696 0.00011 0.00000 0.00962 0.00951 2.14647 D30 1.49521 -0.00014 0.00000 -0.00606 -0.00613 1.48908 D31 -1.46541 -0.00013 0.00000 -0.00388 -0.00390 -1.46931 D32 -0.58659 -0.00001 0.00000 -0.00343 -0.00345 -0.59003 D33 2.73597 0.00000 0.00000 -0.00124 -0.00122 2.73476 D34 2.97626 -0.00004 0.00000 -0.00414 -0.00419 2.97206 D35 0.01563 -0.00003 0.00000 -0.00195 -0.00196 0.01367 D36 -1.04274 -0.00007 0.00000 0.00448 0.00446 -1.03828 D37 1.91186 0.00005 0.00000 0.01003 0.00998 1.92184 D38 -1.48064 -0.00012 0.00000 -0.00075 -0.00064 -1.48127 D39 1.47396 0.00000 0.00000 0.00480 0.00488 1.47884 D40 -2.96958 -0.00012 0.00000 -0.00008 -0.00002 -2.96960 D41 -0.01498 0.00000 0.00000 0.00547 0.00550 -0.00948 D42 0.58679 -0.00021 0.00000 -0.00485 -0.00481 0.58198 D43 -2.74180 -0.00009 0.00000 0.00071 0.00071 -2.74109 D44 -0.00970 0.00003 0.00000 0.00824 0.00828 -0.00142 D45 -2.96786 -0.00008 0.00000 0.00311 0.00316 -2.96469 D46 2.95412 0.00002 0.00000 0.00608 0.00607 2.96020 D47 -0.00404 -0.00009 0.00000 0.00095 0.00096 -0.00308 Item Value Threshold Converged? Maximum Force 0.001123 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.046533 0.001800 NO RMS Displacement 0.013392 0.001200 NO Predicted change in Energy=-4.197744D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.274161 -3.259336 -0.809077 2 1 0 2.113516 -3.647851 -1.373089 3 1 0 0.349229 -3.207668 -1.369534 4 6 0 1.265804 -3.314509 0.571554 5 1 0 0.332796 -3.306538 1.121446 6 1 0 2.095216 -3.753736 1.112735 7 6 0 1.742941 -1.420606 1.370144 8 1 0 0.776007 -1.077312 1.016207 9 1 0 1.763163 -1.624390 2.432671 10 6 0 1.745983 -1.294703 -1.448062 11 1 0 1.768428 -1.403889 -2.524201 12 1 0 0.775149 -0.994183 -1.066970 13 6 0 2.905787 -1.151815 0.677771 14 6 0 2.906750 -1.088103 -0.731696 15 1 0 3.864244 -1.154737 1.196134 16 1 0 3.866039 -1.041354 -1.246654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083315 0.000000 3 H 1.082720 1.818374 0.000000 4 C 1.381758 2.147411 2.149267 0.000000 5 H 2.148329 3.083856 2.492995 1.083028 0.000000 6 H 2.147538 2.488146 3.083556 1.083384 1.818292 7 C 2.889582 3.552924 3.555539 2.110041 2.367932 8 H 2.888087 3.755707 3.226812 2.332953 2.275293 9 H 3.663482 4.324460 4.354623 2.562738 2.568051 10 C 2.119127 2.382856 2.369921 2.896383 3.556255 11 H 2.574613 2.545487 2.569241 3.672438 4.355669 12 H 2.333761 2.987790 2.274306 2.882606 3.214316 13 C 3.051977 3.326246 3.867037 2.716260 3.385256 14 C 2.717644 2.755524 3.382353 3.057458 3.870508 15 H 3.893422 3.985169 4.811705 3.436074 4.136055 16 H 3.439295 3.143429 4.132308 3.903118 4.819000 6 7 8 9 10 6 H 0.000000 7 C 2.373574 0.000000 8 H 2.985444 1.085396 0.000000 9 H 2.527174 1.082083 1.811117 0.000000 10 C 3.567420 2.821018 2.657204 3.894750 0.000000 11 H 4.342335 3.894464 3.691347 4.961777 1.081897 12 H 3.756172 2.656686 2.084836 3.690640 1.085385 13 C 2.759749 1.379796 2.157789 2.146763 2.425845 14 C 3.341574 2.425436 2.755966 3.407142 1.379581 15 H 3.145030 2.144969 3.094443 2.482769 3.390927 16 H 4.007436 3.391018 3.830161 4.277786 2.144618 11 12 13 14 15 11 H 0.000000 12 H 1.810520 0.000000 13 C 3.407309 2.758367 0.000000 14 C 2.146759 2.159850 1.410907 0.000000 15 H 4.277314 3.832744 1.089655 2.153547 0.000000 16 H 2.482646 3.096467 2.153532 1.089771 2.445418 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 1.436578 -0.728343 -0.258115 2 1 0 1.256127 -1.270981 -1.178198 3 1 0 1.947712 -1.304035 0.503201 4 6 0 1.475273 0.652848 -0.249635 5 1 0 2.017787 1.187919 0.519993 6 1 0 1.332999 1.215937 -1.164189 7 6 0 -0.338839 1.418742 0.508439 8 1 0 -0.039227 1.042718 1.481538 9 1 0 -0.194960 2.485506 0.397908 10 6 0 -0.420210 -1.401101 0.510283 11 1 0 -0.337267 -2.474230 0.400661 12 1 0 -0.089532 -1.041510 1.479514 13 6 0 -1.239380 0.738983 -0.285785 14 6 0 -1.280345 -0.671328 -0.283972 15 1 0 -1.809318 1.272090 -1.046257 16 1 0 -1.882773 -1.172220 -1.041460 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988655 3.8661777 2.4552083 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0421224437 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001119 0.000032 0.003521 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112864371512 A.U. after 14 cycles NFock= 13 Conv=0.57D-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 0.000001091 0.000083010 -0.000233489 2 1 -0.000000469 0.000097027 0.000067302 3 1 -0.000009758 0.000024978 0.000016569 4 6 -0.000065914 0.000049629 0.000106262 5 1 0.000005276 -0.000006086 0.000009846 6 1 0.000083766 0.000023545 -0.000105300 7 6 -0.000165535 0.000005953 0.000284535 8 1 -0.000150091 -0.000085848 -0.000083026 9 1 -0.000024889 0.000026158 0.000019747 10 6 -0.000057143 -0.000315761 -0.000018550 11 1 0.000002863 -0.000033051 -0.000002472 12 1 0.000102355 0.000081615 0.000109715 13 6 0.000262047 -0.000012743 -0.000120900 14 6 0.000005237 0.000076217 -0.000057492 15 1 0.000012703 0.000013739 -0.000000016 16 1 -0.000001539 -0.000028383 0.000007268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315761 RMS 0.000100783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000317933 RMS 0.000050559 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03417 0.00089 0.00681 0.00768 0.01364 Eigenvalues --- 0.01487 0.01657 0.01747 0.01804 0.01965 Eigenvalues --- 0.02293 0.02371 0.02672 0.02810 0.03855 Eigenvalues --- 0.04285 0.04805 0.05009 0.05750 0.06035 Eigenvalues --- 0.06723 0.07416 0.07915 0.09069 0.10045 Eigenvalues --- 0.10909 0.11172 0.12489 0.20741 0.23208 Eigenvalues --- 0.23488 0.25756 0.26128 0.26269 0.27428 Eigenvalues --- 0.27545 0.27753 0.28096 0.36845 0.65542 Eigenvalues --- 0.68887 0.77573 Eigenvectors required to have negative eigenvalues: R4 D1 D32 D5 D42 1 -0.41616 0.26940 -0.24984 -0.24713 0.23820 D8 D28 D29 D33 D3 1 -0.20178 0.19704 0.19505 -0.19307 0.18502 RFO step: Lambda0=6.205365033D-08 Lambda=-1.98004614D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01559556 RMS(Int)= 0.00017912 Iteration 2 RMS(Cart)= 0.00019068 RMS(Int)= 0.00006881 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04717 -0.00003 0.00000 -0.00087 -0.00087 2.04630 R2 2.04604 0.00000 0.00000 -0.00018 -0.00018 2.04587 R3 2.61114 0.00007 0.00000 -0.00070 -0.00072 2.61042 R4 4.00457 -0.00010 0.00000 -0.00405 -0.00412 4.00045 R5 4.50295 -0.00012 0.00000 -0.01864 -0.01855 4.48439 R6 2.04663 0.00001 0.00000 -0.00051 -0.00043 2.04620 R7 2.04730 0.00002 0.00000 0.00040 0.00043 2.04772 R8 4.40864 -0.00001 0.00000 -0.00454 -0.00468 4.40397 R9 4.29968 -0.00005 0.00000 0.01002 0.01008 4.30976 R10 4.48540 0.00002 0.00000 0.01433 0.01432 4.49972 R11 2.05110 0.00011 0.00000 0.00160 0.00160 2.05270 R12 2.04484 0.00001 0.00000 0.00007 0.00007 2.04491 R13 2.60744 0.00032 0.00000 0.00139 0.00142 2.60886 R14 2.04449 0.00001 0.00000 -0.00037 -0.00037 2.04412 R15 2.05108 -0.00003 0.00000 0.00021 0.00021 2.05129 R16 2.60703 0.00000 0.00000 0.00003 0.00002 2.60705 R17 2.66623 0.00004 0.00000 0.00142 0.00144 2.66767 R18 2.05915 0.00001 0.00000 -0.00007 -0.00007 2.05908 R19 2.05937 -0.00001 0.00000 -0.00039 -0.00039 2.05898 A1 1.99270 0.00010 0.00000 0.00221 0.00217 1.99487 A2 2.10665 -0.00008 0.00000 -0.00140 -0.00135 2.10530 A3 2.11059 -0.00003 0.00000 -0.00109 -0.00107 2.10951 A4 1.56067 0.00004 0.00000 0.00873 0.00881 1.56948 A5 1.91734 0.00001 0.00000 0.00046 0.00021 1.91755 A6 2.10858 0.00003 0.00000 0.00219 0.00222 2.11080 A7 2.10677 -0.00004 0.00000 -0.00407 -0.00401 2.10276 A8 1.72482 0.00000 0.00000 -0.01089 -0.01106 1.71377 A9 1.99203 0.00001 0.00000 0.00046 0.00040 1.99243 A10 2.04239 0.00003 0.00000 0.01055 0.01056 2.05295 A11 1.09509 0.00000 0.00000 -0.00516 -0.00531 1.08979 A12 1.99078 -0.00003 0.00000 -0.00241 -0.00251 1.98828 A13 1.48930 0.00005 0.00000 0.01477 0.01480 1.50410 A14 1.58278 -0.00005 0.00000 -0.01353 -0.01352 1.56926 A15 1.97840 -0.00002 0.00000 -0.00196 -0.00200 1.97640 A16 2.12415 0.00003 0.00000 0.00348 0.00351 2.12766 A17 2.11024 0.00000 0.00000 -0.00058 -0.00055 2.10970 A18 1.12831 0.00000 0.00000 0.00300 0.00290 1.13122 A19 1.41878 0.00000 0.00000 -0.00630 -0.00647 1.41231 A20 1.78338 -0.00005 0.00000 -0.00961 -0.00957 1.77380 A21 1.52245 0.00002 0.00000 0.00560 0.00570 1.52815 A22 1.74122 0.00006 0.00000 0.00958 0.00950 1.75072 A23 1.49917 -0.00001 0.00000 -0.01795 -0.01793 1.48124 A24 1.98269 0.00005 0.00000 0.00573 0.00572 1.98840 A25 1.57257 0.00001 0.00000 0.01811 0.01814 1.59071 A26 1.97767 0.00006 0.00000 0.00496 0.00496 1.98263 A27 2.11082 0.00001 0.00000 0.00194 0.00199 2.11281 A28 2.12799 -0.00009 0.00000 -0.00949 -0.00956 2.11843 A29 2.10674 -0.00002 0.00000 0.00048 0.00042 2.10716 A30 2.09678 0.00002 0.00000 -0.00038 -0.00035 2.09643 A31 2.06547 0.00000 0.00000 -0.00006 -0.00005 2.06543 A32 2.10760 -0.00002 0.00000 -0.00236 -0.00245 2.10515 A33 2.09636 0.00002 0.00000 0.00152 0.00156 2.09792 A34 2.06530 0.00001 0.00000 0.00020 0.00023 2.06553 D1 -2.71712 0.00001 0.00000 0.02172 0.02162 -2.69549 D2 -0.00784 0.00001 0.00000 0.01798 0.01797 0.01012 D3 2.24058 0.00004 0.00000 0.01977 0.01971 2.26029 D4 -0.00068 0.00002 0.00000 0.02146 0.02144 0.02076 D5 2.70859 0.00002 0.00000 0.01772 0.01778 2.72638 D6 -1.32616 0.00004 0.00000 0.01951 0.01952 -1.30664 D7 1.77537 0.00007 0.00000 0.03229 0.03221 1.80758 D8 -1.79854 0.00006 0.00000 0.02855 0.02855 -1.76999 D9 0.44989 0.00009 0.00000 0.03034 0.03030 0.48018 D10 -1.04544 0.00002 0.00000 -0.02403 -0.02404 -1.06947 D11 0.93130 0.00008 0.00000 -0.01814 -0.01817 0.91314 D12 3.05938 0.00000 0.00000 -0.02633 -0.02633 3.03305 D13 3.09317 0.00003 0.00000 -0.02664 -0.02668 3.06649 D14 -1.21328 0.00009 0.00000 -0.02075 -0.02081 -1.23409 D15 0.91480 0.00001 0.00000 -0.02895 -0.02898 0.88583 D16 1.97968 0.00001 0.00000 0.00275 0.00260 1.98228 D17 -1.56722 0.00001 0.00000 -0.00026 -0.00030 -1.56752 D18 -0.11843 0.00000 0.00000 0.01242 0.01251 -0.10592 D19 -2.03369 0.00000 0.00000 -0.02061 -0.02058 -2.05427 D20 0.25699 -0.00002 0.00000 -0.02786 -0.02796 0.22903 D21 0.25037 -0.00003 0.00000 -0.02880 -0.02873 0.22165 D22 2.23172 -0.00003 0.00000 -0.02454 -0.02451 2.20721 D23 -1.94033 -0.00003 0.00000 -0.02445 -0.02450 -1.96482 D24 -0.11343 0.00001 0.00000 0.01315 0.01312 -0.10031 D25 0.28011 0.00003 0.00000 0.02051 0.02038 0.30049 D26 -1.78008 -0.00002 0.00000 -0.00237 -0.00237 -1.78245 D27 -1.38654 -0.00001 0.00000 0.00498 0.00489 -1.38166 D28 1.75294 -0.00006 0.00000 -0.00465 -0.00471 1.74822 D29 2.14647 -0.00005 0.00000 0.00270 0.00255 2.14902 D30 1.48908 -0.00004 0.00000 -0.00924 -0.00937 1.47971 D31 -1.46931 -0.00003 0.00000 -0.00947 -0.00954 -1.47885 D32 -0.59003 0.00002 0.00000 0.00214 0.00209 -0.58794 D33 2.73476 0.00003 0.00000 0.00191 0.00193 2.73669 D34 2.97206 -0.00001 0.00000 -0.00011 -0.00020 2.97186 D35 0.01367 -0.00001 0.00000 -0.00034 -0.00037 0.01330 D36 -1.03828 -0.00001 0.00000 0.00139 0.00145 -1.03683 D37 1.92184 -0.00002 0.00000 -0.00276 -0.00274 1.91910 D38 -1.48127 0.00000 0.00000 -0.00443 -0.00433 -1.48561 D39 1.47884 -0.00001 0.00000 -0.00858 -0.00852 1.47032 D40 -2.96960 0.00000 0.00000 0.00572 0.00576 -2.96384 D41 -0.00948 -0.00001 0.00000 0.00157 0.00156 -0.00792 D42 0.58198 0.00003 0.00000 0.01221 0.01219 0.59417 D43 -2.74109 0.00002 0.00000 0.00806 0.00800 -2.73309 D44 -0.00142 0.00001 0.00000 0.00784 0.00784 0.00643 D45 -2.96469 0.00002 0.00000 0.01178 0.01182 -2.95288 D46 2.96020 0.00000 0.00000 0.00803 0.00797 2.96817 D47 -0.00308 0.00001 0.00000 0.01197 0.01195 0.00887 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.051543 0.001800 NO RMS Displacement 0.015614 0.001200 NO Predicted change in Energy=-1.002760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259842 -3.255783 -0.810635 2 1 0 2.086241 -3.648111 -1.390046 3 1 0 0.324870 -3.194651 -1.353009 4 6 0 1.275945 -3.317519 0.569266 5 1 0 0.353939 -3.325365 1.136984 6 1 0 2.121211 -3.751517 1.090207 7 6 0 1.735568 -1.418295 1.368118 8 1 0 0.766301 -1.086069 1.007465 9 1 0 1.750439 -1.616147 2.431895 10 6 0 1.754913 -1.299059 -1.449069 11 1 0 1.780443 -1.420190 -2.523662 12 1 0 0.788539 -0.981105 -1.070481 13 6 0 2.902032 -1.145908 0.681767 14 6 0 2.912784 -1.089891 -0.728750 15 1 0 3.856709 -1.139847 1.206955 16 1 0 3.875439 -1.051274 -1.237626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082855 0.000000 3 H 1.082626 1.819183 0.000000 4 C 1.381375 2.145874 2.148204 0.000000 5 H 2.149121 3.080733 2.493591 1.082802 0.000000 6 H 2.144972 2.482653 3.083219 1.083609 1.818528 7 C 2.889574 3.564059 3.542603 2.111035 2.366271 8 H 2.873453 3.748915 3.195750 2.330478 2.280628 9 H 3.666482 4.341528 4.341591 2.566943 2.558990 10 C 2.116946 2.373038 2.376451 2.894351 3.571598 11 H 2.564155 2.518379 2.576400 3.663412 4.366342 12 H 2.337479 2.983131 2.279166 2.895715 3.249205 13 C 3.061964 3.349469 3.870326 2.715274 3.383790 14 C 2.725805 2.768569 3.393672 3.053919 3.876338 15 H 3.910444 4.021238 4.821776 3.436459 4.129259 16 H 3.447250 3.157218 4.148966 3.893340 4.817803 6 7 8 9 10 6 H 0.000000 7 C 2.381151 0.000000 8 H 2.991194 1.086243 0.000000 9 H 2.549001 1.082122 1.810665 0.000000 10 C 3.549175 2.819775 2.656554 3.893898 0.000000 11 H 4.314077 3.892039 3.689035 4.959520 1.081700 12 H 3.757628 2.652313 2.080715 3.687162 1.085496 13 C 2.750583 1.380547 2.161251 2.147146 2.424830 14 C 3.319555 2.427044 2.760769 3.408470 1.379593 15 H 3.137898 2.145401 3.097307 2.482682 3.390776 16 H 3.973341 3.391703 3.835151 4.277860 2.145399 11 12 13 14 15 11 H 0.000000 12 H 1.813396 0.000000 13 C 3.407047 2.750343 0.000000 14 C 2.147790 2.154305 1.411670 0.000000 15 H 4.278666 3.824341 1.089618 2.154170 0.000000 16 H 2.485759 3.092218 2.154193 1.089564 2.446257 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 1.461254 -0.691935 -0.244190 2 1 0 1.305904 -1.256770 -1.154906 3 1 0 1.986002 -1.234073 0.532215 4 6 0 1.453731 0.689293 -0.262851 5 1 0 1.987944 1.259108 0.487073 6 1 0 1.282726 1.225544 -1.188811 7 6 0 -0.373481 1.408365 0.512199 8 1 0 -0.052562 1.036748 1.481134 9 1 0 -0.259951 2.479328 0.406675 10 6 0 -0.383660 -1.411381 0.504243 11 1 0 -0.264386 -2.480154 0.387739 12 1 0 -0.078480 -1.043804 1.478950 13 6 0 -1.261420 0.708557 -0.280104 14 6 0 -1.264190 -0.703093 -0.287130 15 1 0 -1.851291 1.230716 -1.032879 16 1 0 -1.849306 -1.215479 -1.050184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4037734 3.8605906 2.4530082 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0302118932 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.000640 -0.000309 -0.013138 Ang= 1.51 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(RPM6) = 0.112883572085 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 0.000228042 0.000814279 -0.000609660 2 1 0.000161271 -0.000009079 -0.000214931 3 1 0.000007695 -0.000018609 -0.000117848 4 6 0.000149108 -0.000108187 0.000951227 5 1 -0.000031359 0.000251035 0.000040972 6 1 -0.000048456 0.000029290 0.000161842 7 6 -0.000051746 -0.000142197 -0.000222701 8 1 0.000459036 0.000047171 -0.000055820 9 1 0.000039700 -0.000047860 -0.000055227 10 6 -0.000483004 -0.000142626 0.000016151 11 1 -0.000045018 0.000257954 -0.000038039 12 1 -0.000383813 -0.000366820 -0.000264938 13 6 -0.000351454 -0.000021305 -0.000667121 14 6 0.000366785 -0.000585947 0.001073033 15 1 -0.000024273 -0.000032702 -0.000011650 16 1 0.000007486 0.000075603 0.000014711 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073033 RMS 0.000334934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000897223 RMS 0.000198407 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03367 0.00016 0.00578 0.00767 0.01365 Eigenvalues --- 0.01507 0.01642 0.01736 0.01806 0.02076 Eigenvalues --- 0.02297 0.02381 0.02675 0.02784 0.03949 Eigenvalues --- 0.04330 0.04796 0.05037 0.05792 0.06045 Eigenvalues --- 0.06746 0.07373 0.07908 0.09066 0.09995 Eigenvalues --- 0.10912 0.11167 0.12497 0.20750 0.23228 Eigenvalues --- 0.23505 0.25768 0.26135 0.26272 0.27431 Eigenvalues --- 0.27546 0.27765 0.28096 0.36872 0.65565 Eigenvalues --- 0.68905 0.77545 Eigenvectors required to have negative eigenvalues: R4 D1 D32 D42 D5 1 -0.43058 0.27944 -0.24748 0.24643 -0.23426 D29 D33 D28 D17 D3 1 0.19188 -0.19047 0.19032 -0.18495 0.18021 RFO step: Lambda0=3.835552458D-06 Lambda=-6.14500107D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01512412 RMS(Int)= 0.00021168 Iteration 2 RMS(Cart)= 0.00024491 RMS(Int)= 0.00012032 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04630 0.00023 0.00000 0.00261 0.00263 2.04893 R2 2.04587 0.00005 0.00000 0.00067 0.00067 2.04654 R3 2.61042 0.00090 0.00000 0.00273 0.00279 2.61321 R4 4.00045 -0.00060 0.00000 -0.01298 -0.01295 3.98750 R5 4.48439 -0.00005 0.00000 -0.02670 -0.02665 4.45774 R6 2.04620 0.00005 0.00000 -0.00084 -0.00073 2.04547 R7 2.04772 0.00000 0.00000 -0.00024 -0.00025 2.04747 R8 4.40397 -0.00015 0.00000 0.04615 0.04597 4.44994 R9 4.30976 -0.00003 0.00000 0.07512 0.07514 4.38490 R10 4.49972 -0.00023 0.00000 0.01052 0.01055 4.51027 R11 2.05270 -0.00030 0.00000 -0.00254 -0.00246 2.05024 R12 2.04491 -0.00004 0.00000 -0.00195 -0.00195 2.04297 R13 2.60886 -0.00044 0.00000 -0.00298 -0.00298 2.60588 R14 2.04412 0.00001 0.00000 0.00112 0.00112 2.04524 R15 2.05129 0.00014 0.00000 0.00040 0.00040 2.05169 R16 2.60705 0.00049 0.00000 0.00155 0.00149 2.60854 R17 2.66767 -0.00075 0.00000 -0.00381 -0.00386 2.66381 R18 2.05908 -0.00003 0.00000 -0.00002 -0.00002 2.05906 R19 2.05898 0.00000 0.00000 0.00037 0.00037 2.05935 A1 1.99487 -0.00020 0.00000 -0.00433 -0.00435 1.99052 A2 2.10530 0.00006 0.00000 0.00331 0.00333 2.10864 A3 2.10951 0.00014 0.00000 -0.00063 -0.00064 2.10887 A4 1.56948 -0.00022 0.00000 0.00362 0.00356 1.57304 A5 1.91755 -0.00001 0.00000 0.00799 0.00798 1.92553 A6 2.11080 -0.00002 0.00000 0.00266 0.00269 2.11350 A7 2.10276 0.00003 0.00000 -0.00010 -0.00009 2.10267 A8 1.71377 -0.00011 0.00000 -0.02501 -0.02502 1.68875 A9 1.99243 0.00001 0.00000 0.00416 0.00399 1.99642 A10 2.05295 0.00003 0.00000 -0.00180 -0.00218 2.05076 A11 1.08979 -0.00011 0.00000 0.00242 0.00219 1.09198 A12 1.98828 0.00021 0.00000 0.02196 0.02161 2.00988 A13 1.50410 -0.00012 0.00000 0.00864 0.00858 1.51268 A14 1.56926 -0.00002 0.00000 -0.02714 -0.02706 1.54220 A15 1.97640 0.00009 0.00000 0.00975 0.00964 1.98604 A16 2.12766 -0.00018 0.00000 -0.01639 -0.01628 2.11139 A17 2.10970 0.00007 0.00000 0.00736 0.00738 2.11707 A18 1.13122 -0.00013 0.00000 -0.01287 -0.01306 1.11816 A19 1.41231 -0.00011 0.00000 -0.03037 -0.03045 1.38186 A20 1.77380 0.00022 0.00000 0.01680 0.01682 1.79063 A21 1.52815 -0.00008 0.00000 -0.00793 -0.00776 1.52039 A22 1.75072 -0.00029 0.00000 -0.00803 -0.00807 1.74265 A23 1.48124 0.00009 0.00000 0.00667 0.00669 1.48793 A24 1.98840 -0.00007 0.00000 -0.00780 -0.00787 1.98053 A25 1.59071 -0.00022 0.00000 -0.00211 -0.00205 1.58866 A26 1.98263 -0.00021 0.00000 -0.01048 -0.01045 1.97218 A27 2.11281 -0.00002 0.00000 -0.00616 -0.00609 2.10672 A28 2.11843 0.00031 0.00000 0.01686 0.01678 2.13522 A29 2.10716 0.00011 0.00000 -0.00457 -0.00471 2.10246 A30 2.09643 -0.00005 0.00000 0.00262 0.00270 2.09913 A31 2.06543 -0.00004 0.00000 0.00205 0.00210 2.06753 A32 2.10515 0.00022 0.00000 0.00389 0.00369 2.10885 A33 2.09792 -0.00010 0.00000 -0.00315 -0.00306 2.09486 A34 2.06553 -0.00010 0.00000 -0.00019 -0.00009 2.06544 D1 -2.69549 -0.00003 0.00000 0.00703 0.00696 -2.68854 D2 0.01012 0.00002 0.00000 0.02603 0.02599 0.03612 D3 2.26029 -0.00002 0.00000 0.00173 0.00173 2.26202 D4 0.02076 -0.00009 0.00000 0.00145 0.00140 0.02215 D5 2.72638 -0.00005 0.00000 0.02045 0.02043 2.74681 D6 -1.30664 -0.00008 0.00000 -0.00385 -0.00384 -1.31048 D7 1.80758 -0.00031 0.00000 0.01124 0.01113 1.81871 D8 -1.76999 -0.00027 0.00000 0.03024 0.03017 -1.73982 D9 0.48018 -0.00031 0.00000 0.00594 0.00590 0.48608 D10 -1.06947 -0.00001 0.00000 -0.01432 -0.01432 -1.08379 D11 0.91314 -0.00024 0.00000 -0.02593 -0.02597 0.88717 D12 3.03305 0.00004 0.00000 -0.01074 -0.01074 3.02230 D13 3.06649 -0.00006 0.00000 -0.01705 -0.01708 3.04941 D14 -1.23409 -0.00029 0.00000 -0.02866 -0.02873 -1.26282 D15 0.88583 -0.00001 0.00000 -0.01347 -0.01351 0.87232 D16 1.98228 -0.00009 0.00000 -0.01371 -0.01392 1.96836 D17 -1.56752 -0.00005 0.00000 0.00381 0.00369 -1.56383 D18 -0.10592 0.00002 0.00000 0.02544 0.02520 -0.08072 D19 -2.05427 0.00001 0.00000 -0.03156 -0.03173 -2.08600 D20 0.22903 -0.00003 0.00000 -0.05325 -0.05306 0.17597 D21 0.22165 -0.00001 0.00000 -0.04888 -0.04930 0.17235 D22 2.20721 0.00006 0.00000 -0.03153 -0.03159 2.17563 D23 -1.96482 0.00014 0.00000 -0.02237 -0.02244 -1.98726 D24 -0.10031 0.00000 0.00000 0.02216 0.02235 -0.07796 D25 0.30049 0.00003 0.00000 0.02964 0.02965 0.33013 D26 -1.78245 0.00000 0.00000 -0.00356 -0.00367 -1.78613 D27 -1.38166 0.00002 0.00000 0.00392 0.00362 -1.37803 D28 1.74822 0.00003 0.00000 -0.00769 -0.00779 1.74043 D29 2.14902 0.00005 0.00000 -0.00020 -0.00050 2.14852 D30 1.47971 0.00024 0.00000 0.01136 0.01143 1.49115 D31 -1.47885 0.00011 0.00000 0.01048 0.01062 -1.46823 D32 -0.58794 0.00005 0.00000 0.00917 0.00895 -0.57899 D33 2.73669 -0.00008 0.00000 0.00828 0.00813 2.74482 D34 2.97186 0.00008 0.00000 0.00479 0.00459 2.97645 D35 0.01330 -0.00004 0.00000 0.00391 0.00378 0.01707 D36 -1.03683 -0.00009 0.00000 -0.00376 -0.00371 -1.04053 D37 1.91910 0.00005 0.00000 -0.00028 -0.00027 1.91883 D38 -1.48561 -0.00017 0.00000 -0.00957 -0.00949 -1.49510 D39 1.47032 -0.00004 0.00000 -0.00609 -0.00606 1.46426 D40 -2.96384 -0.00015 0.00000 -0.01631 -0.01628 -2.98012 D41 -0.00792 -0.00001 0.00000 -0.01283 -0.01284 -0.02076 D42 0.59417 -0.00030 0.00000 -0.01451 -0.01453 0.57964 D43 -2.73309 -0.00017 0.00000 -0.01103 -0.01109 -2.74418 D44 0.00643 -0.00009 0.00000 -0.00610 -0.00612 0.00030 D45 -2.95288 -0.00023 0.00000 -0.00920 -0.00918 -2.96206 D46 2.96817 0.00003 0.00000 -0.00516 -0.00525 2.96292 D47 0.00887 -0.00010 0.00000 -0.00826 -0.00831 0.00056 Item Value Threshold Converged? Maximum Force 0.000897 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.052987 0.001800 NO RMS Displacement 0.015222 0.001200 NO Predicted change in Energy=-2.968751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258155 -3.248957 -0.808038 2 1 0 2.077508 -3.635741 -1.403566 3 1 0 0.316790 -3.187110 -1.339877 4 6 0 1.288605 -3.324105 0.572433 5 1 0 0.374326 -3.343400 1.151526 6 1 0 2.149250 -3.741746 1.081142 7 6 0 1.727561 -1.409996 1.366825 8 1 0 0.773132 -1.063654 0.984451 9 1 0 1.726629 -1.604722 2.430234 10 6 0 1.752670 -1.299684 -1.447012 11 1 0 1.785896 -1.405542 -2.523605 12 1 0 0.778053 -0.991656 -1.080952 13 6 0 2.899464 -1.155035 0.686238 14 6 0 2.910456 -1.100309 -0.722282 15 1 0 3.853209 -1.161761 1.213083 16 1 0 3.873508 -1.067312 -1.231220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084249 0.000000 3 H 1.082981 1.818092 0.000000 4 C 1.382850 2.150363 2.149447 0.000000 5 H 2.151736 3.084606 2.496964 1.082418 0.000000 6 H 2.146135 2.488003 3.086563 1.083475 1.820437 7 C 2.886546 3.570920 3.531947 2.118385 2.369736 8 H 2.867719 3.744283 3.181166 2.354805 2.320388 9 H 3.661882 4.352720 4.324967 2.568962 2.546923 10 C 2.110094 2.358934 2.373943 2.896859 3.581760 11 H 2.572909 2.512631 2.594893 3.676089 4.387985 12 H 2.323874 2.963757 2.258280 2.904249 3.267668 13 C 3.051437 3.346161 3.860658 2.704197 3.373686 14 C 2.711852 2.754336 3.385745 3.041703 3.869699 15 H 3.895590 4.015040 4.808941 3.415166 4.106820 16 H 3.432015 3.138813 4.141931 3.876596 4.806488 6 7 8 9 10 6 H 0.000000 7 C 2.386733 0.000000 8 H 3.012512 1.084941 0.000000 9 H 2.562328 1.081091 1.814442 0.000000 10 C 3.537302 2.816110 2.631961 3.889314 0.000000 11 H 4.310925 3.890870 3.667292 4.958195 1.082295 12 H 3.757370 2.658606 2.066663 3.688370 1.085707 13 C 2.722103 1.378971 2.149086 2.149252 2.426276 14 C 3.287699 2.420644 2.735404 3.405031 1.380382 15 H 3.094706 2.145609 3.090109 2.489982 3.392255 16 H 3.933533 3.387087 3.810714 4.278333 2.144415 11 12 13 14 15 11 H 0.000000 12 H 1.807844 0.000000 13 C 3.406740 2.765870 0.000000 14 C 2.145359 2.165085 1.409625 0.000000 15 H 4.277388 3.840328 1.089606 2.153648 0.000000 16 H 2.478463 3.100023 2.152463 1.089759 2.446211 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 1.464562 -0.672621 -0.236835 2 1 0 1.318570 -1.254095 -1.140256 3 1 0 1.997411 -1.198890 0.545444 4 6 0 1.441808 0.709580 -0.272585 5 1 0 1.971440 1.296695 0.466613 6 1 0 1.244054 1.232052 -1.200936 7 6 0 -0.395352 1.398983 0.525615 8 1 0 -0.090669 1.007200 1.490380 9 1 0 -0.288365 2.471090 0.436746 10 6 0 -0.366119 -1.416884 0.502879 11 1 0 -0.249820 -2.486711 0.387527 12 1 0 -0.053994 -1.059107 1.479268 13 6 0 -1.262331 0.695985 -0.284141 14 6 0 -1.246367 -0.713511 -0.294542 15 1 0 -1.846614 1.214279 -1.043894 16 1 0 -1.819218 -1.231703 -1.063239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3966284 3.8789787 2.4664424 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1208144395 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.001066 0.000803 -0.006293 Ang= -0.74 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(RPM6) = 0.112976496321 A.U. after 14 cycles NFock= 13 Conv=0.47D-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 0.000076866 -0.000820889 0.000014224 2 1 -0.000211957 -0.000121970 0.000573896 3 1 -0.000040347 -0.000220002 0.000140397 4 6 0.000144512 0.001459536 -0.001107960 5 1 0.000072702 0.000230971 -0.000076043 6 1 -0.000423833 -0.000425688 0.000137188 7 6 -0.000376191 -0.000507073 0.000063698 8 1 -0.001196829 -0.000754303 0.000609030 9 1 -0.000008035 0.000037801 0.000119794 10 6 0.000060700 0.000006626 -0.000299298 11 1 -0.000041870 -0.000369164 -0.000014089 12 1 0.000581351 0.000478530 0.000522859 13 6 0.001379049 0.000251663 0.000725497 14 6 -0.000057044 0.000541031 -0.001357205 15 1 0.000031811 0.000066711 0.000007292 16 1 0.000009114 0.000146219 -0.000059282 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459536 RMS 0.000530021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531947 RMS 0.000312166 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04049 0.00216 0.00588 0.00768 0.01400 Eigenvalues --- 0.01540 0.01602 0.01741 0.01813 0.02068 Eigenvalues --- 0.02261 0.02371 0.02650 0.02792 0.04042 Eigenvalues --- 0.04340 0.04782 0.05033 0.05871 0.06065 Eigenvalues --- 0.06729 0.07403 0.07934 0.09053 0.10144 Eigenvalues --- 0.10923 0.11184 0.12519 0.20714 0.23251 Eigenvalues --- 0.23503 0.25781 0.26143 0.26275 0.27432 Eigenvalues --- 0.27552 0.27769 0.28097 0.36915 0.65639 Eigenvalues --- 0.68969 0.77416 Eigenvectors required to have negative eigenvalues: R4 D1 D5 D32 D42 1 -0.45465 0.26273 -0.24151 -0.24137 0.22946 D29 D33 D28 D8 D3 1 0.19039 -0.19018 0.18608 -0.18444 0.17869 RFO step: Lambda0=7.392024694D-08 Lambda=-2.27844242D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02171988 RMS(Int)= 0.00042980 Iteration 2 RMS(Cart)= 0.00048028 RMS(Int)= 0.00019503 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019503 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04893 -0.00039 0.00000 -0.00155 -0.00150 2.04743 R2 2.04654 -0.00005 0.00000 -0.00043 -0.00043 2.04610 R3 2.61321 -0.00072 0.00000 -0.00185 -0.00179 2.61141 R4 3.98750 0.00049 0.00000 0.01522 0.01514 4.00264 R5 4.45774 0.00016 0.00000 0.03831 0.03846 4.49620 R6 2.04547 0.00003 0.00000 0.00088 0.00114 2.04661 R7 2.04747 0.00005 0.00000 -0.00013 -0.00011 2.04736 R8 4.44994 -0.00009 0.00000 -0.04421 -0.04451 4.40543 R9 4.38490 -0.00055 0.00000 -0.09083 -0.09075 4.29415 R10 4.51027 0.00000 0.00000 -0.01658 -0.01658 4.49369 R11 2.05024 0.00067 0.00000 0.00075 0.00081 2.05105 R12 2.04297 0.00011 0.00000 0.00174 0.00174 2.04470 R13 2.60588 0.00153 0.00000 0.00119 0.00123 2.60711 R14 2.04524 0.00005 0.00000 -0.00073 -0.00073 2.04451 R15 2.05169 -0.00021 0.00000 -0.00047 -0.00047 2.05122 R16 2.60854 -0.00013 0.00000 -0.00158 -0.00166 2.60688 R17 2.66381 0.00117 0.00000 0.00210 0.00204 2.66585 R18 2.05906 0.00003 0.00000 0.00020 0.00020 2.05926 R19 2.05935 0.00004 0.00000 0.00005 0.00005 2.05939 A1 1.99052 0.00047 0.00000 0.00265 0.00260 1.99312 A2 2.10864 -0.00026 0.00000 -0.00158 -0.00147 2.10717 A3 2.10887 -0.00027 0.00000 0.00120 0.00117 2.11005 A4 1.57304 0.00037 0.00000 -0.01144 -0.01145 1.56159 A5 1.92553 -0.00004 0.00000 -0.00701 -0.00727 1.91825 A6 2.11350 0.00004 0.00000 -0.00436 -0.00423 2.10926 A7 2.10267 -0.00014 0.00000 0.00361 0.00376 2.10643 A8 1.68875 0.00039 0.00000 0.03119 0.03102 1.71978 A9 1.99642 -0.00001 0.00000 -0.00338 -0.00365 1.99277 A10 2.05076 0.00010 0.00000 -0.00329 -0.00387 2.04690 A11 1.09198 0.00004 0.00000 0.00137 0.00087 1.09285 A12 2.00988 -0.00025 0.00000 -0.02143 -0.02202 1.98786 A13 1.51268 0.00012 0.00000 -0.01792 -0.01796 1.49472 A14 1.54220 0.00007 0.00000 0.03447 0.03454 1.57674 A15 1.98604 -0.00023 0.00000 -0.00751 -0.00771 1.97833 A16 2.11139 0.00036 0.00000 0.01365 0.01386 2.12524 A17 2.11707 -0.00013 0.00000 -0.00621 -0.00616 2.11091 A18 1.11816 0.00007 0.00000 0.01330 0.01290 1.13106 A19 1.38186 0.00016 0.00000 0.03655 0.03623 1.41809 A20 1.79063 -0.00032 0.00000 -0.00816 -0.00808 1.78255 A21 1.52039 0.00004 0.00000 0.00156 0.00170 1.52209 A22 1.74265 0.00044 0.00000 0.00024 0.00003 1.74268 A23 1.48793 -0.00002 0.00000 0.00637 0.00644 1.49437 A24 1.98053 0.00004 0.00000 0.00184 0.00158 1.98212 A25 1.58866 0.00021 0.00000 -0.01101 -0.01093 1.57774 A26 1.97218 0.00033 0.00000 0.00599 0.00598 1.97817 A27 2.10672 0.00001 0.00000 0.00383 0.00392 2.11064 A28 2.13522 -0.00041 0.00000 -0.00760 -0.00769 2.12753 A29 2.10246 -0.00024 0.00000 0.00471 0.00453 2.10698 A30 2.09913 0.00013 0.00000 -0.00247 -0.00237 2.09675 A31 2.06753 0.00008 0.00000 -0.00211 -0.00204 2.06548 A32 2.10885 -0.00029 0.00000 -0.00064 -0.00095 2.10790 A33 2.09486 0.00014 0.00000 0.00125 0.00141 2.09626 A34 2.06544 0.00013 0.00000 -0.00050 -0.00037 2.06507 D1 -2.68854 0.00014 0.00000 -0.02512 -0.02530 -2.71384 D2 0.03612 -0.00018 0.00000 -0.03750 -0.03759 -0.00147 D3 2.26202 0.00019 0.00000 -0.01365 -0.01370 2.24832 D4 0.02215 0.00008 0.00000 -0.01831 -0.01838 0.00377 D5 2.74681 -0.00024 0.00000 -0.03069 -0.03066 2.71614 D6 -1.31048 0.00013 0.00000 -0.00683 -0.00678 -1.31726 D7 1.81871 0.00038 0.00000 -0.03715 -0.03738 1.78134 D8 -1.73982 0.00006 0.00000 -0.04953 -0.04966 -1.78948 D9 0.48608 0.00043 0.00000 -0.02568 -0.02577 0.46031 D10 -1.08379 0.00011 0.00000 0.02816 0.02816 -1.05563 D11 0.88717 0.00044 0.00000 0.03432 0.03434 0.92151 D12 3.02230 0.00005 0.00000 0.02688 0.02683 3.04913 D13 3.04941 0.00026 0.00000 0.03364 0.03357 3.08298 D14 -1.26282 0.00059 0.00000 0.03981 0.03975 -1.22307 D15 0.87232 0.00020 0.00000 0.03237 0.03223 0.90455 D16 1.96836 0.00036 0.00000 0.01260 0.01223 1.98060 D17 -1.56383 0.00007 0.00000 0.00064 0.00044 -1.56339 D18 -0.08072 -0.00017 0.00000 -0.03319 -0.03337 -0.11408 D19 -2.08600 0.00014 0.00000 0.04441 0.04420 -2.04180 D20 0.17597 0.00032 0.00000 0.07121 0.07129 0.24726 D21 0.17235 0.00029 0.00000 0.06817 0.06764 0.23999 D22 2.17563 0.00005 0.00000 0.04774 0.04776 2.22339 D23 -1.98726 -0.00009 0.00000 0.03979 0.03959 -1.94766 D24 -0.07796 -0.00013 0.00000 -0.03091 -0.03065 -0.10861 D25 0.33013 -0.00016 0.00000 -0.04180 -0.04201 0.28813 D26 -1.78613 -0.00003 0.00000 0.00584 0.00582 -1.78031 D27 -1.37803 -0.00006 0.00000 -0.00505 -0.00553 -1.38357 D28 1.74043 0.00000 0.00000 0.00776 0.00764 1.74806 D29 2.14852 -0.00003 0.00000 -0.00313 -0.00371 2.14480 D30 1.49115 -0.00037 0.00000 -0.00416 -0.00423 1.48692 D31 -1.46823 -0.00017 0.00000 -0.00482 -0.00471 -1.47294 D32 -0.57899 -0.00022 0.00000 -0.00544 -0.00570 -0.58469 D33 2.74482 -0.00001 0.00000 -0.00609 -0.00618 2.73864 D34 2.97645 -0.00018 0.00000 -0.00356 -0.00389 2.97256 D35 0.01707 0.00003 0.00000 -0.00422 -0.00437 0.01270 D36 -1.04053 0.00017 0.00000 0.00187 0.00194 -1.03859 D37 1.91883 0.00001 0.00000 0.00253 0.00251 1.92134 D38 -1.49510 0.00036 0.00000 0.01093 0.01110 -1.48400 D39 1.46426 0.00020 0.00000 0.01159 0.01167 1.47593 D40 -2.98012 0.00026 0.00000 0.01018 0.01028 -2.96984 D41 -0.02076 0.00010 0.00000 0.01084 0.01085 -0.00991 D42 0.57964 0.00041 0.00000 0.00233 0.00242 0.58207 D43 -2.74418 0.00025 0.00000 0.00299 0.00299 -2.74119 D44 0.00030 0.00009 0.00000 0.00055 0.00059 0.00089 D45 -2.96206 0.00025 0.00000 -0.00028 -0.00015 -2.96221 D46 2.96292 -0.00010 0.00000 0.00114 0.00101 2.96394 D47 0.00056 0.00005 0.00000 0.00031 0.00027 0.00083 Item Value Threshold Converged? Maximum Force 0.001532 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.083873 0.001800 NO RMS Displacement 0.021589 0.001200 NO Predicted change in Energy=-1.199362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270050 -3.257850 -0.809525 2 1 0 2.104416 -3.647470 -1.380402 3 1 0 0.341386 -3.201014 -1.363334 4 6 0 1.270450 -3.316228 0.571142 5 1 0 0.341322 -3.309820 1.127571 6 1 0 2.104866 -3.753990 1.105841 7 6 0 1.740411 -1.419025 1.370037 8 1 0 0.772847 -1.081795 1.012101 9 1 0 1.758096 -1.620285 2.433017 10 6 0 1.748484 -1.295946 -1.448587 11 1 0 1.773294 -1.406966 -2.524496 12 1 0 0.777472 -0.992826 -1.069803 13 6 0 2.904166 -1.150875 0.679296 14 6 0 2.907941 -1.089927 -0.730089 15 1 0 3.861587 -1.150779 1.199700 16 1 0 3.868424 -1.045936 -1.243088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083453 0.000000 3 H 1.082752 1.818760 0.000000 4 C 1.381901 2.147963 2.149100 0.000000 5 H 2.148855 3.084223 2.493280 1.083020 0.000000 6 H 2.147487 2.488524 3.084229 1.083415 1.818749 7 C 2.890157 3.558564 3.550221 2.111511 2.364602 8 H 2.881101 3.752310 3.212466 2.331254 2.272365 9 H 3.665227 4.332618 4.349489 2.565269 2.562414 10 C 2.118104 2.379286 2.369911 2.896439 3.559829 11 H 2.572965 2.537410 2.572404 3.671663 4.359930 12 H 2.332533 2.984021 2.269895 2.886854 3.222909 13 C 3.053893 3.333908 3.865649 2.714679 3.380852 14 C 2.718251 2.758548 3.383030 3.054668 3.868638 15 H 3.897794 3.997254 4.812943 3.434858 4.130246 16 H 3.439780 3.146197 4.135072 3.898093 4.815147 6 7 8 9 10 6 H 0.000000 7 C 2.377959 0.000000 8 H 2.987254 1.085368 0.000000 9 H 2.536601 1.082009 1.810992 0.000000 10 C 3.562877 2.821321 2.655694 3.895143 0.000000 11 H 4.335644 3.894691 3.689735 4.962124 1.081906 12 H 3.757583 2.657389 2.083809 3.691216 1.085459 13 C 2.756271 1.379621 2.158252 2.146942 2.425805 14 C 3.333586 2.425276 2.755707 3.407149 1.379501 15 H 3.141908 2.144845 3.095201 2.483180 3.391120 16 H 3.995142 3.390584 3.830112 4.277512 2.144500 11 12 13 14 15 11 H 0.000000 12 H 1.810884 0.000000 13 C 3.407159 2.758106 0.000000 14 C 2.146587 2.159568 1.410707 0.000000 15 H 4.277410 3.832409 1.089714 2.153422 0.000000 16 H 2.482321 3.096261 2.153222 1.089785 2.445046 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 1.445428 -0.713914 -0.253399 2 1 0 1.274756 -1.265867 -1.169964 3 1 0 1.960548 -1.277225 0.514509 4 6 0 1.466844 0.667820 -0.254703 5 1 0 2.002456 1.215700 0.510726 6 1 0 1.314604 1.222336 -1.172920 7 6 0 -0.353731 1.415017 0.510594 8 1 0 -0.044851 1.038957 1.480746 9 1 0 -0.221717 2.483537 0.402971 10 6 0 -0.405863 -1.405822 0.508408 11 1 0 -0.311459 -2.477771 0.396452 12 1 0 -0.081002 -1.044539 1.479058 13 6 0 -1.247029 0.726912 -0.284317 14 6 0 -1.272463 -0.683565 -0.285552 15 1 0 -1.824419 1.255421 -1.042457 16 1 0 -1.868036 -1.189234 -1.045303 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3981699 3.8673214 2.4555892 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0477326254 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.000527 -0.000497 0.014200 Ang= 1.63 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(RPM6) = 0.112862654640 A.U. after 14 cycles NFock= 13 Conv=0.85D-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 0.000040845 -0.000089966 0.000124746 2 1 -0.000060776 0.000077705 0.000152115 3 1 0.000001315 -0.000069862 0.000006757 4 6 -0.000155931 -0.000074031 -0.000275843 5 1 0.000012724 -0.000108962 -0.000029892 6 1 0.000011423 0.000058217 -0.000086483 7 6 -0.000063732 -0.000033462 0.000223635 8 1 -0.000107400 0.000084306 -0.000042253 9 1 0.000011685 0.000026982 0.000022702 10 6 -0.000033750 -0.000112813 -0.000034697 11 1 -0.000027973 -0.000007803 -0.000014150 12 1 0.000106434 0.000082809 0.000078866 13 6 0.000213564 0.000116231 0.000286427 14 6 0.000041025 0.000081576 -0.000404465 15 1 0.000004079 -0.000026574 0.000000100 16 1 0.000006467 -0.000004352 -0.000007564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404465 RMS 0.000114053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000358635 RMS 0.000068678 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03977 0.00221 0.00698 0.00747 0.01281 Eigenvalues --- 0.01550 0.01577 0.01739 0.01802 0.02134 Eigenvalues --- 0.02278 0.02362 0.02643 0.02772 0.04030 Eigenvalues --- 0.04370 0.04792 0.05021 0.05924 0.06055 Eigenvalues --- 0.06617 0.07408 0.07944 0.09024 0.10049 Eigenvalues --- 0.10931 0.11181 0.12497 0.20775 0.23238 Eigenvalues --- 0.23509 0.25776 0.26141 0.26276 0.27430 Eigenvalues --- 0.27548 0.27765 0.28097 0.36961 0.65675 Eigenvalues --- 0.68942 0.77352 Eigenvectors required to have negative eigenvalues: R4 D1 D5 D32 D42 1 -0.45531 0.25875 -0.24309 -0.23959 0.23027 D29 D33 D3 D28 D8 1 0.19302 -0.18890 0.18831 0.18682 -0.18232 RFO step: Lambda0=2.533990853D-07 Lambda=-6.34055502D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00274610 RMS(Int)= 0.00000587 Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04743 -0.00012 0.00000 -0.00056 -0.00056 2.04687 R2 2.04610 -0.00001 0.00000 -0.00003 -0.00003 2.04608 R3 2.61141 -0.00026 0.00000 -0.00037 -0.00037 2.61105 R4 4.00264 0.00009 0.00000 -0.00476 -0.00476 3.99788 R5 4.49620 -0.00004 0.00000 -0.00331 -0.00331 4.49289 R6 2.04661 -0.00003 0.00000 -0.00044 -0.00044 2.04617 R7 2.04736 0.00000 0.00000 -0.00023 -0.00023 2.04713 R8 4.40543 0.00007 0.00000 0.00297 0.00297 4.40840 R9 4.29415 0.00007 0.00000 0.00778 0.00778 4.30193 R10 4.49369 0.00003 0.00000 -0.00412 -0.00412 4.48957 R11 2.05105 0.00013 0.00000 0.00056 0.00056 2.05161 R12 2.04470 0.00002 0.00000 -0.00011 -0.00011 2.04459 R13 2.60711 0.00024 0.00000 0.00058 0.00058 2.60768 R14 2.04451 0.00001 0.00000 -0.00006 -0.00006 2.04445 R15 2.05122 -0.00004 0.00000 0.00014 0.00014 2.05136 R16 2.60688 0.00002 0.00000 0.00049 0.00049 2.60737 R17 2.66585 0.00036 0.00000 0.00130 0.00130 2.66715 R18 2.05926 0.00000 0.00000 -0.00021 -0.00021 2.05905 R19 2.05939 0.00001 0.00000 -0.00026 -0.00026 2.05914 A1 1.99312 0.00010 0.00000 0.00057 0.00056 1.99368 A2 2.10717 -0.00007 0.00000 -0.00173 -0.00173 2.10544 A3 2.11005 -0.00005 0.00000 0.00028 0.00028 2.11032 A4 1.56159 0.00006 0.00000 0.00289 0.00289 1.56448 A5 1.91825 0.00003 0.00000 -0.00104 -0.00105 1.91721 A6 2.10926 0.00001 0.00000 0.00116 0.00115 2.11042 A7 2.10643 -0.00002 0.00000 -0.00158 -0.00159 2.10484 A8 1.71978 0.00006 0.00000 0.00173 0.00172 1.72150 A9 1.99277 0.00001 0.00000 0.00092 0.00093 1.99369 A10 2.04690 -0.00005 0.00000 -0.00452 -0.00452 2.04238 A11 1.09285 0.00008 0.00000 0.00400 0.00401 1.09685 A12 1.98786 -0.00008 0.00000 -0.00018 -0.00019 1.98767 A13 1.49472 0.00005 0.00000 0.00104 0.00104 1.49577 A14 1.57674 0.00000 0.00000 -0.00088 -0.00088 1.57586 A15 1.97833 0.00000 0.00000 0.00005 0.00005 1.97839 A16 2.12524 0.00003 0.00000 -0.00020 -0.00020 2.12505 A17 2.11091 -0.00003 0.00000 0.00022 0.00022 2.11113 A18 1.13106 0.00005 0.00000 0.00092 0.00092 1.13197 A19 1.41809 0.00004 0.00000 0.00087 0.00087 1.41896 A20 1.78255 -0.00004 0.00000 -0.00115 -0.00115 1.78140 A21 1.52209 0.00002 0.00000 0.00288 0.00289 1.52498 A22 1.74268 0.00007 0.00000 0.00087 0.00087 1.74354 A23 1.49437 0.00003 0.00000 0.00162 0.00163 1.49600 A24 1.98212 0.00001 0.00000 0.00411 0.00410 1.98622 A25 1.57774 0.00001 0.00000 -0.00227 -0.00227 1.57547 A26 1.97817 0.00004 0.00000 0.00066 0.00066 1.97882 A27 2.11064 -0.00001 0.00000 0.00089 0.00089 2.11153 A28 2.12753 -0.00005 0.00000 -0.00263 -0.00263 2.12489 A29 2.10698 -0.00007 0.00000 -0.00060 -0.00060 2.10638 A30 2.09675 0.00003 0.00000 0.00037 0.00037 2.09713 A31 2.06548 0.00003 0.00000 0.00009 0.00009 2.06558 A32 2.10790 -0.00006 0.00000 -0.00119 -0.00119 2.10671 A33 2.09626 0.00003 0.00000 0.00078 0.00078 2.09705 A34 2.06507 0.00003 0.00000 0.00040 0.00040 2.06547 D1 -2.71384 0.00002 0.00000 -0.00071 -0.00070 -2.71454 D2 -0.00147 0.00000 0.00000 0.00087 0.00087 -0.00060 D3 2.24832 -0.00002 0.00000 -0.00473 -0.00473 2.24359 D4 0.00377 0.00000 0.00000 -0.00302 -0.00302 0.00075 D5 2.71614 -0.00001 0.00000 -0.00145 -0.00145 2.71470 D6 -1.31726 -0.00004 0.00000 -0.00705 -0.00705 -1.32430 D7 1.78134 0.00008 0.00000 0.00006 0.00006 1.78140 D8 -1.78948 0.00006 0.00000 0.00163 0.00163 -1.78785 D9 0.46031 0.00004 0.00000 -0.00397 -0.00397 0.45634 D10 -1.05563 0.00004 0.00000 0.00733 0.00733 -1.04830 D11 0.92151 0.00009 0.00000 0.00857 0.00857 0.93007 D12 3.04913 0.00004 0.00000 0.00644 0.00644 3.05557 D13 3.08298 0.00006 0.00000 0.00603 0.00603 3.08901 D14 -1.22307 0.00010 0.00000 0.00727 0.00727 -1.21580 D15 0.90455 0.00006 0.00000 0.00515 0.00515 0.90969 D16 1.98060 0.00003 0.00000 -0.00258 -0.00257 1.97803 D17 -1.56339 0.00002 0.00000 -0.00100 -0.00099 -1.56439 D18 -0.11408 0.00000 0.00000 0.00076 0.00076 -0.11332 D19 -2.04180 -0.00001 0.00000 0.00201 0.00201 -2.03979 D20 0.24726 -0.00002 0.00000 -0.00157 -0.00157 0.24569 D21 0.23999 -0.00002 0.00000 -0.00098 -0.00098 0.23900 D22 2.22339 -0.00001 0.00000 -0.00048 -0.00048 2.22291 D23 -1.94766 -0.00004 0.00000 -0.00022 -0.00022 -1.94789 D24 -0.10861 0.00001 0.00000 0.00035 0.00035 -0.10826 D25 0.28813 0.00000 0.00000 -0.00058 -0.00057 0.28755 D26 -1.78031 -0.00001 0.00000 -0.00084 -0.00083 -1.78114 D27 -1.38357 -0.00003 0.00000 -0.00176 -0.00176 -1.38532 D28 1.74806 -0.00003 0.00000 -0.00110 -0.00110 1.74697 D29 2.14480 -0.00004 0.00000 -0.00202 -0.00202 2.14279 D30 1.48692 -0.00011 0.00000 -0.00073 -0.00073 1.48618 D31 -1.47294 -0.00005 0.00000 0.00013 0.00013 -1.47280 D32 -0.58469 -0.00003 0.00000 0.00018 0.00018 -0.58451 D33 2.73864 0.00004 0.00000 0.00105 0.00105 2.73968 D34 2.97256 -0.00005 0.00000 -0.00005 -0.00005 2.97251 D35 0.01270 0.00002 0.00000 0.00081 0.00081 0.01352 D36 -1.03859 0.00002 0.00000 -0.00237 -0.00238 -1.04096 D37 1.92134 -0.00002 0.00000 -0.00241 -0.00241 1.91893 D38 -1.48400 0.00006 0.00000 -0.00144 -0.00144 -1.48543 D39 1.47593 0.00003 0.00000 -0.00148 -0.00147 1.47446 D40 -2.96984 0.00002 0.00000 -0.00194 -0.00193 -2.97178 D41 -0.00991 -0.00001 0.00000 -0.00197 -0.00197 -0.01188 D42 0.58207 0.00007 0.00000 0.00108 0.00108 0.58315 D43 -2.74119 0.00004 0.00000 0.00105 0.00105 -2.74014 D44 0.00089 0.00003 0.00000 -0.00091 -0.00091 -0.00002 D45 -2.96221 0.00006 0.00000 -0.00092 -0.00092 -2.96313 D46 2.96394 -0.00004 0.00000 -0.00173 -0.00173 2.96221 D47 0.00083 0.00000 0.00000 -0.00174 -0.00174 -0.00090 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.010140 0.001800 NO RMS Displacement 0.002746 0.001200 NO Predicted change in Energy=-3.043187D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271141 -3.257977 -0.810995 2 1 0 2.108673 -3.645980 -1.377765 3 1 0 0.343882 -3.206021 -1.367601 4 6 0 1.268075 -3.315748 0.569501 5 1 0 0.338337 -3.311010 1.124467 6 1 0 2.103312 -3.750584 1.105059 7 6 0 1.741162 -1.417654 1.370774 8 1 0 0.773750 -1.079360 1.012534 9 1 0 1.758564 -1.618616 2.433753 10 6 0 1.747055 -1.297120 -1.446806 11 1 0 1.768639 -1.407254 -2.522842 12 1 0 0.778120 -0.991609 -1.064438 13 6 0 2.905371 -1.151083 0.679577 14 6 0 2.908136 -1.090788 -0.730524 15 1 0 3.863063 -1.152647 1.199248 16 1 0 3.867931 -1.047281 -1.244562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083159 0.000000 3 H 1.082737 1.818833 0.000000 4 C 1.381707 2.146508 2.149078 0.000000 5 H 2.149175 3.083416 2.494285 1.082785 0.000000 6 H 2.146260 2.485032 3.083211 1.083294 1.818994 7 C 2.892719 3.557382 3.556592 2.113909 2.369258 8 H 2.884273 3.752743 3.220639 2.332824 2.276483 9 H 3.667898 4.331333 4.355625 2.568321 2.568165 10 C 2.115587 2.377536 2.370458 2.893055 3.556920 11 H 2.569650 2.537463 2.569062 3.668174 4.355792 12 H 2.333180 2.985671 2.276860 2.882956 3.219369 13 C 3.054753 3.330449 3.869746 2.716363 3.384210 14 C 2.717155 2.754463 3.384593 3.054555 3.869657 15 H 3.897634 3.991941 4.815568 3.436502 4.133741 16 H 3.437800 3.141014 4.134515 3.898206 4.816098 6 7 8 9 10 6 H 0.000000 7 C 2.375778 0.000000 8 H 2.985253 1.085663 0.000000 9 H 2.535660 1.081949 1.811220 0.000000 10 C 3.557867 2.820162 2.653882 3.893870 0.000000 11 H 4.331844 3.893727 3.687303 4.961110 1.081874 12 H 3.751639 2.653153 2.078829 3.686698 1.085531 13 C 2.753496 1.379926 2.158660 2.147297 2.425804 14 C 3.330408 2.425721 2.755718 3.407751 1.379761 15 H 3.139247 2.145253 3.095817 2.483957 3.391159 16 H 3.992799 3.391209 3.830074 4.278534 2.145096 11 12 13 14 15 11 H 0.000000 12 H 1.811307 0.000000 13 C 3.407825 2.755398 0.000000 14 C 2.147326 2.158310 1.411392 0.000000 15 H 4.278480 3.829762 1.089603 2.154004 0.000000 16 H 2.484070 3.095557 2.153975 1.089649 2.446085 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 1.455480 -0.693321 -0.254503 2 1 0 1.289553 -1.244473 -1.172071 3 1 0 1.982661 -1.250711 0.509510 4 6 0 1.457353 0.688385 -0.253703 5 1 0 1.986612 1.243571 0.510546 6 1 0 1.293396 1.240555 -1.171174 7 6 0 -0.376752 1.410589 0.509903 8 1 0 -0.062681 1.039678 1.480701 9 1 0 -0.261199 2.480907 0.401828 10 6 0 -0.382467 -1.409568 0.510120 11 1 0 -0.270536 -2.480194 0.402043 12 1 0 -0.066026 -1.039149 1.480188 13 6 0 -1.258755 0.707924 -0.285413 14 6 0 -1.261483 -0.703465 -0.285173 15 1 0 -1.843279 1.226313 -1.044913 16 1 0 -1.848753 -1.219766 -1.044042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991445 3.8662205 2.4559981 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0488136967 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000397 -0.000100 -0.007621 Ang= 0.87 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(RPM6) = 0.112860648251 A.U. after 13 cycles NFock= 12 Conv=0.60D-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 -0.000058747 0.000066377 0.000033898 2 1 0.000037939 -0.000036962 -0.000081551 3 1 0.000003324 0.000023574 -0.000019740 4 6 0.000026883 -0.000059888 0.000011791 5 1 0.000005107 0.000013066 -0.000003583 6 1 -0.000004003 -0.000065834 0.000079440 7 6 0.000114178 0.000128021 -0.000038768 8 1 0.000037090 -0.000025574 0.000001907 9 1 0.000010990 -0.000020207 -0.000017752 10 6 0.000063547 0.000007679 0.000057392 11 1 0.000013799 0.000000491 0.000002675 12 1 -0.000030766 -0.000004008 -0.000023676 13 6 -0.000177056 -0.000043947 -0.000183125 14 6 -0.000030342 0.000012190 0.000173637 15 1 -0.000006031 0.000018546 0.000001540 16 1 -0.000005912 -0.000013523 0.000005913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183125 RMS 0.000060609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000197951 RMS 0.000033344 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04036 0.00120 0.00668 0.00757 0.01152 Eigenvalues --- 0.01550 0.01591 0.01727 0.01816 0.02136 Eigenvalues --- 0.02296 0.02357 0.02637 0.02756 0.04053 Eigenvalues --- 0.04454 0.04798 0.05023 0.05968 0.06060 Eigenvalues --- 0.06581 0.07453 0.07958 0.09010 0.10042 Eigenvalues --- 0.10941 0.11182 0.12503 0.20809 0.23262 Eigenvalues --- 0.23509 0.25781 0.26147 0.26279 0.27430 Eigenvalues --- 0.27550 0.27767 0.28097 0.37018 0.65739 Eigenvalues --- 0.68953 0.77320 Eigenvectors required to have negative eigenvalues: R4 D1 D5 D32 D42 1 -0.46571 0.25649 -0.24409 -0.23489 0.23062 D3 D29 D33 D28 D8 1 0.19412 0.19048 -0.18393 0.18171 -0.17972 RFO step: Lambda0=3.385283234D-10 Lambda=-8.86001803D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074285 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04687 0.00007 0.00000 0.00039 0.00039 2.04727 R2 2.04608 0.00001 0.00000 0.00007 0.00007 2.04615 R3 2.61105 0.00005 0.00000 0.00022 0.00022 2.61127 R4 3.99788 -0.00002 0.00000 -0.00075 -0.00075 3.99713 R5 4.49289 0.00002 0.00000 0.00056 0.00056 4.49345 R6 2.04617 -0.00001 0.00000 0.00008 0.00008 2.04625 R7 2.04713 0.00003 0.00000 0.00015 0.00015 2.04728 R8 4.40840 -0.00001 0.00000 -0.00093 -0.00093 4.40747 R9 4.30193 0.00001 0.00000 -0.00242 -0.00242 4.29951 R10 4.48957 0.00005 0.00000 0.00083 0.00083 4.49040 R11 2.05161 -0.00004 0.00000 -0.00017 -0.00017 2.05143 R12 2.04459 -0.00001 0.00000 -0.00004 -0.00004 2.04455 R13 2.60768 -0.00015 0.00000 -0.00026 -0.00026 2.60743 R14 2.04445 0.00000 0.00000 0.00002 0.00002 2.04446 R15 2.05136 0.00002 0.00000 0.00008 0.00008 2.05143 R16 2.60737 -0.00006 0.00000 -0.00008 -0.00008 2.60729 R17 2.66715 -0.00020 0.00000 -0.00082 -0.00082 2.66633 R18 2.05905 0.00000 0.00000 0.00013 0.00013 2.05918 R19 2.05914 -0.00001 0.00000 0.00003 0.00003 2.05917 A1 1.99368 -0.00005 0.00000 -0.00068 -0.00068 1.99300 A2 2.10544 0.00003 0.00000 0.00046 0.00046 2.10590 A3 2.11032 0.00003 0.00000 0.00005 0.00005 2.11037 A4 1.56448 -0.00002 0.00000 -0.00098 -0.00098 1.56349 A5 1.91721 -0.00001 0.00000 0.00066 0.00066 1.91787 A6 2.11042 0.00000 0.00000 -0.00045 -0.00045 2.10997 A7 2.10484 0.00003 0.00000 0.00112 0.00112 2.10596 A8 1.72150 -0.00004 0.00000 -0.00018 -0.00018 1.72132 A9 1.99369 -0.00001 0.00000 -0.00043 -0.00043 1.99326 A10 2.04238 0.00001 0.00000 -0.00008 -0.00008 2.04230 A11 1.09685 -0.00002 0.00000 -0.00007 -0.00007 1.09678 A12 1.98767 0.00000 0.00000 -0.00104 -0.00104 1.98663 A13 1.49577 -0.00003 0.00000 -0.00095 -0.00095 1.49482 A14 1.57586 0.00003 0.00000 0.00126 0.00126 1.57712 A15 1.97839 0.00002 0.00000 0.00026 0.00026 1.97865 A16 2.12505 -0.00004 0.00000 -0.00002 -0.00002 2.12502 A17 2.11113 0.00002 0.00000 -0.00001 -0.00001 2.11112 A18 1.13197 0.00001 0.00000 0.00069 0.00069 1.13267 A19 1.41896 0.00001 0.00000 0.00137 0.00137 1.42033 A20 1.78140 0.00001 0.00000 0.00008 0.00008 1.78148 A21 1.52498 0.00000 0.00000 0.00049 0.00049 1.52548 A22 1.74354 0.00000 0.00000 -0.00027 -0.00027 1.74327 A23 1.49600 -0.00002 0.00000 -0.00004 -0.00004 1.49597 A24 1.98622 0.00000 0.00000 0.00050 0.00050 1.98672 A25 1.57547 0.00002 0.00000 -0.00025 -0.00025 1.57521 A26 1.97882 -0.00001 0.00000 -0.00008 -0.00008 1.97875 A27 2.11153 0.00000 0.00000 -0.00016 -0.00016 2.11137 A28 2.12489 0.00001 0.00000 0.00014 0.00014 2.12503 A29 2.10638 0.00006 0.00000 0.00045 0.00045 2.10682 A30 2.09713 -0.00003 0.00000 -0.00030 -0.00030 2.09683 A31 2.06558 -0.00002 0.00000 -0.00005 -0.00005 2.06553 A32 2.10671 0.00001 0.00000 -0.00003 -0.00003 2.10667 A33 2.09705 0.00000 0.00000 -0.00014 -0.00014 2.09691 A34 2.06547 0.00000 0.00000 0.00007 0.00007 2.06554 D1 -2.71454 -0.00002 0.00000 -0.00059 -0.00059 -2.71513 D2 -0.00060 0.00001 0.00000 -0.00003 -0.00003 -0.00063 D3 2.24359 0.00000 0.00000 0.00045 0.00045 2.24404 D4 0.00075 -0.00001 0.00000 -0.00123 -0.00123 -0.00048 D5 2.71470 0.00002 0.00000 -0.00067 -0.00067 2.71402 D6 -1.32430 0.00001 0.00000 -0.00019 -0.00019 -1.32450 D7 1.78140 -0.00003 0.00000 -0.00200 -0.00200 1.77940 D8 -1.78785 0.00000 0.00000 -0.00144 -0.00144 -1.78929 D9 0.45634 -0.00001 0.00000 -0.00096 -0.00096 0.45538 D10 -1.04830 -0.00001 0.00000 0.00043 0.00043 -1.04787 D11 0.93007 -0.00002 0.00000 0.00046 0.00046 0.93054 D12 3.05557 -0.00001 0.00000 0.00068 0.00068 3.05625 D13 3.08901 -0.00003 0.00000 0.00065 0.00065 3.08966 D14 -1.21580 -0.00004 0.00000 0.00068 0.00068 -1.21512 D15 0.90969 -0.00003 0.00000 0.00090 0.00090 0.91059 D16 1.97803 -0.00004 0.00000 -0.00049 -0.00049 1.97754 D17 -1.56439 -0.00001 0.00000 0.00000 0.00000 -1.56439 D18 -0.11332 -0.00001 0.00000 -0.00118 -0.00118 -0.11450 D19 -2.03979 0.00001 0.00000 0.00133 0.00133 -2.03846 D20 0.24569 0.00002 0.00000 0.00258 0.00258 0.24827 D21 0.23900 0.00002 0.00000 0.00240 0.00240 0.24140 D22 2.22291 0.00003 0.00000 0.00214 0.00214 2.22506 D23 -1.94789 0.00004 0.00000 0.00207 0.00207 -1.94582 D24 -0.10826 -0.00001 0.00000 -0.00106 -0.00106 -0.10933 D25 0.28755 -0.00001 0.00000 -0.00148 -0.00148 0.28608 D26 -1.78114 0.00001 0.00000 0.00044 0.00044 -1.78070 D27 -1.38532 0.00001 0.00000 0.00002 0.00002 -1.38530 D28 1.74697 0.00001 0.00000 -0.00019 -0.00019 1.74677 D29 2.14279 0.00001 0.00000 -0.00061 -0.00061 2.14218 D30 1.48618 0.00003 0.00000 0.00015 0.00015 1.48633 D31 -1.47280 0.00000 0.00000 -0.00046 -0.00047 -1.47327 D32 -0.58451 0.00002 0.00000 0.00054 0.00054 -0.58397 D33 2.73968 0.00000 0.00000 -0.00007 -0.00007 2.73961 D34 2.97251 0.00001 0.00000 -0.00020 -0.00020 2.97231 D35 0.01352 -0.00001 0.00000 -0.00081 -0.00081 0.01270 D36 -1.04096 0.00000 0.00000 -0.00010 -0.00009 -1.04106 D37 1.91893 0.00000 0.00000 -0.00077 -0.00077 1.91816 D38 -1.48543 -0.00003 0.00000 -0.00013 -0.00013 -1.48556 D39 1.47446 -0.00002 0.00000 -0.00080 -0.00080 1.47366 D40 -2.97178 -0.00001 0.00000 0.00006 0.00006 -2.97171 D41 -0.01188 -0.00001 0.00000 -0.00061 -0.00061 -0.01250 D42 0.58315 -0.00001 0.00000 0.00035 0.00035 0.58350 D43 -2.74014 0.00000 0.00000 -0.00032 -0.00032 -2.74046 D44 -0.00002 0.00000 0.00000 0.00007 0.00007 0.00006 D45 -2.96313 -0.00001 0.00000 0.00076 0.00076 -2.96237 D46 2.96221 0.00002 0.00000 0.00065 0.00065 2.96286 D47 -0.00090 0.00001 0.00000 0.00133 0.00133 0.00043 Item Value Threshold Converged? Maximum Force 0.000198 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003190 0.001800 NO RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-4.428915D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271862 -3.257727 -0.810867 2 1 0 2.109420 -3.646053 -1.377773 3 1 0 0.344993 -3.205431 -1.368165 4 6 0 1.267821 -3.316104 0.569720 5 1 0 0.337444 -3.310343 1.123689 6 1 0 2.101863 -3.751624 1.106747 7 6 0 1.741591 -1.417774 1.370851 8 1 0 0.773944 -1.080156 1.012882 9 1 0 1.759640 -1.618885 2.433769 10 6 0 1.746745 -1.297052 -1.446687 11 1 0 1.768375 -1.407156 -2.522735 12 1 0 0.777751 -0.991453 -1.064421 13 6 0 2.905251 -1.150975 0.679089 14 6 0 2.907858 -1.090604 -0.730576 15 1 0 3.863069 -1.151815 1.198670 16 1 0 3.867588 -1.047578 -1.244813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083367 0.000000 3 H 1.082775 1.818638 0.000000 4 C 1.381826 2.147065 2.149246 0.000000 5 H 2.149049 3.083815 2.494073 1.082828 0.000000 6 H 2.147109 2.486774 3.083846 1.083375 1.818842 7 C 2.892397 3.557451 3.556460 2.114219 2.369501 8 H 2.883712 3.752673 3.220276 2.332332 2.275202 9 H 3.667614 4.331236 4.355807 2.568485 2.569043 10 C 2.115190 2.377832 2.369174 2.893412 3.556164 11 H 2.569365 2.537698 2.567653 3.668504 4.355008 12 H 2.333332 2.986375 2.276234 2.883503 3.218533 13 C 3.053904 3.330081 3.868715 2.716785 3.384401 14 C 2.716497 2.754394 3.383385 3.055052 3.869441 15 H 3.897109 3.991813 4.814856 3.437301 4.134598 16 H 3.436694 3.140208 4.132823 3.898401 4.815789 6 7 8 9 10 6 H 0.000000 7 C 2.376215 0.000000 8 H 2.984781 1.085572 0.000000 9 H 2.535089 1.081927 1.811283 0.000000 10 C 3.559642 2.820127 2.653839 3.893800 0.000000 11 H 4.333692 3.893692 3.687331 4.961032 1.081883 12 H 3.753104 2.653542 2.079200 3.687155 1.085572 13 C 2.755303 1.379790 2.158448 2.147153 2.425365 14 C 3.332629 2.425534 2.755602 3.407428 1.379717 15 H 3.141545 2.145006 3.095536 2.483553 3.390845 16 H 3.994932 3.390959 3.829997 4.278060 2.144986 11 12 13 14 15 11 H 0.000000 12 H 1.811305 0.000000 13 C 3.407314 2.755273 0.000000 14 C 2.147198 2.158388 1.410960 0.000000 15 H 4.278060 3.829685 1.089670 2.153640 0.000000 16 H 2.483763 3.095607 2.153643 1.089666 2.445709 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 1.453375 -0.696388 -0.254777 2 1 0 1.286624 -1.247185 -1.172655 3 1 0 1.978717 -1.255740 0.509123 4 6 0 1.459366 0.685425 -0.253381 5 1 0 1.989317 1.238309 0.512117 6 1 0 1.297989 1.239562 -1.170218 7 6 0 -0.373849 1.411439 0.509608 8 1 0 -0.060080 1.040013 1.480205 9 1 0 -0.256174 2.481457 0.401070 10 6 0 -0.385516 -1.408664 0.510188 11 1 0 -0.275986 -2.479535 0.401979 12 1 0 -0.068442 -1.039170 1.480449 13 6 0 -1.257117 0.710249 -0.285370 14 6 0 -1.262949 -0.700699 -0.285119 15 1 0 -1.841027 1.229902 -1.044574 16 1 0 -1.850806 -1.215787 -1.044382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994552 3.8665661 2.4561206 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0511174742 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000027 0.000041 0.001089 Ang= -0.12 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(RPM6) = 0.112860367521 A.U. after 10 cycles NFock= 9 Conv=0.77D-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 0.000003690 -0.000013399 0.000029616 2 1 -0.000013022 0.000002258 0.000030438 3 1 -0.000013331 -0.000002199 0.000019963 4 6 0.000024431 0.000028999 -0.000070733 5 1 0.000012567 -0.000007137 -0.000003956 6 1 -0.000022572 -0.000027082 -0.000034797 7 6 -0.000020574 0.000018861 0.000021014 8 1 -0.000009860 0.000013752 0.000013234 9 1 -0.000000988 -0.000009021 -0.000003678 10 6 -0.000036894 -0.000036908 -0.000007848 11 1 0.000003660 -0.000001645 -0.000005811 12 1 -0.000007310 -0.000002374 -0.000022261 13 6 0.000036707 0.000022866 0.000144863 14 6 0.000036593 -0.000002492 -0.000107750 15 1 0.000002112 -0.000001392 0.000004084 16 1 0.000004791 0.000016914 -0.000006376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144863 RMS 0.000033299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136846 RMS 0.000020048 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 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 --- -0.04155 -0.00101 0.00630 0.00751 0.01040 Eigenvalues --- 0.01549 0.01622 0.01725 0.01783 0.02140 Eigenvalues --- 0.02294 0.02353 0.02592 0.02753 0.04061 Eigenvalues --- 0.04722 0.04844 0.05025 0.05991 0.06055 Eigenvalues --- 0.06590 0.07415 0.07991 0.09006 0.10078 Eigenvalues --- 0.10990 0.11187 0.12512 0.20849 0.23312 Eigenvalues --- 0.23513 0.25795 0.26168 0.26289 0.27430 Eigenvalues --- 0.27549 0.27768 0.28097 0.37529 0.65892 Eigenvalues --- 0.68974 0.77287 Eigenvectors required to have negative eigenvalues: R4 D1 D5 D42 D32 1 -0.47613 0.25841 -0.23870 0.23018 -0.22765 D3 D29 A10 D33 D28 1 0.20118 0.18782 0.17920 -0.17761 0.17540 RFO step: Lambda0=5.640732742D-10 Lambda=-1.01404256D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.06735516 RMS(Int)= 0.00413702 Iteration 2 RMS(Cart)= 0.00424877 RMS(Int)= 0.00156822 Iteration 3 RMS(Cart)= 0.00000793 RMS(Int)= 0.00156821 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00156821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04727 -0.00002 0.00000 0.00023 0.00099 2.04825 R2 2.04615 0.00000 0.00000 0.00283 0.00283 2.04898 R3 2.61127 -0.00007 0.00000 -0.00347 -0.00351 2.60777 R4 3.99713 -0.00001 0.00000 -0.07962 -0.08098 3.91615 R5 4.49345 0.00000 0.00000 0.04158 0.04294 4.53639 R6 2.04625 -0.00001 0.00000 -0.00202 -0.00012 2.04613 R7 2.04728 -0.00002 0.00000 -0.00858 -0.00826 2.03902 R8 4.40747 0.00002 0.00000 -0.04026 -0.04296 4.36451 R9 4.29951 0.00000 0.00000 -0.19190 -0.19067 4.10884 R10 4.49040 0.00002 0.00000 0.00352 0.00333 4.49373 R11 2.05143 0.00001 0.00000 -0.00579 -0.00535 2.04608 R12 2.04455 0.00000 0.00000 0.00083 0.00083 2.04537 R13 2.60743 0.00002 0.00000 -0.00290 -0.00254 2.60489 R14 2.04446 0.00001 0.00000 0.00327 0.00327 2.04774 R15 2.05143 0.00000 0.00000 -0.00015 -0.00015 2.05128 R16 2.60729 0.00006 0.00000 0.00750 0.00711 2.61440 R17 2.66633 0.00014 0.00000 0.01764 0.01759 2.68392 R18 2.05918 0.00000 0.00000 -0.00008 -0.00008 2.05909 R19 2.05917 0.00001 0.00000 -0.00061 -0.00061 2.05856 A1 1.99300 0.00002 0.00000 0.00192 0.00025 1.99325 A2 2.10590 -0.00002 0.00000 -0.01295 -0.01206 2.09384 A3 2.11037 -0.00001 0.00000 -0.00534 -0.00488 2.10549 A4 1.56349 0.00000 0.00000 -0.00252 -0.00173 1.56177 A5 1.91787 0.00001 0.00000 -0.01542 -0.01980 1.89807 A6 2.10997 0.00000 0.00000 -0.00087 -0.00032 2.10965 A7 2.10596 -0.00001 0.00000 0.00196 0.00426 2.11022 A8 1.72132 0.00003 0.00000 0.08889 0.08604 1.80736 A9 1.99326 0.00000 0.00000 0.00284 0.00055 1.99381 A10 2.04230 -0.00001 0.00000 -0.03895 -0.04108 2.00122 A11 1.09678 0.00001 0.00000 0.02584 0.02163 1.11841 A12 1.98663 -0.00002 0.00000 -0.06634 -0.06887 1.91776 A13 1.49482 0.00001 0.00000 -0.04590 -0.04570 1.44912 A14 1.57712 0.00000 0.00000 0.06553 0.06497 1.64209 A15 1.97865 -0.00001 0.00000 -0.01015 -0.01241 1.96624 A16 2.12502 0.00002 0.00000 0.02835 0.03042 2.15545 A17 2.11112 -0.00001 0.00000 -0.00389 -0.00405 2.10707 A18 1.13267 0.00001 0.00000 0.04487 0.04181 1.17448 A19 1.42033 0.00000 0.00000 0.09950 0.09624 1.51657 A20 1.78148 0.00000 0.00000 0.00511 0.00532 1.78680 A21 1.52548 -0.00001 0.00000 0.02537 0.02646 1.55194 A22 1.74327 0.00001 0.00000 0.00494 0.00346 1.74673 A23 1.49597 0.00001 0.00000 0.04440 0.04541 1.54137 A24 1.98672 -0.00001 0.00000 0.03092 0.02879 2.01551 A25 1.57521 0.00000 0.00000 -0.03996 -0.03868 1.53653 A26 1.97875 -0.00001 0.00000 -0.01134 -0.01161 1.96714 A27 2.11137 0.00000 0.00000 -0.01023 -0.00934 2.10203 A28 2.12503 0.00001 0.00000 0.00844 0.00725 2.13228 A29 2.10682 -0.00003 0.00000 0.00381 0.00227 2.10909 A30 2.09683 0.00001 0.00000 0.00218 0.00284 2.09966 A31 2.06553 0.00001 0.00000 -0.00462 -0.00404 2.06149 A32 2.10667 -0.00001 0.00000 0.00161 -0.00082 2.10585 A33 2.09691 0.00000 0.00000 -0.00078 0.00052 2.09743 A34 2.06554 0.00000 0.00000 -0.00330 -0.00240 2.06314 D1 -2.71513 0.00001 0.00000 -0.08841 -0.09019 -2.80532 D2 -0.00063 -0.00001 0.00000 -0.07695 -0.07750 -0.07813 D3 2.24404 0.00001 0.00000 -0.04963 -0.05092 2.19311 D4 -0.00048 0.00000 0.00000 -0.13297 -0.13331 -0.13379 D5 2.71402 -0.00002 0.00000 -0.12151 -0.12063 2.59340 D6 -1.32450 0.00000 0.00000 -0.09419 -0.09405 -1.41855 D7 1.77940 0.00001 0.00000 -0.14943 -0.15126 1.62813 D8 -1.78929 -0.00001 0.00000 -0.13797 -0.13857 -1.92786 D9 0.45538 0.00000 0.00000 -0.11065 -0.11200 0.34338 D10 -1.04787 -0.00001 0.00000 0.10012 0.09959 -0.94828 D11 0.93054 -0.00002 0.00000 0.09414 0.09388 1.02441 D12 3.05625 0.00000 0.00000 0.10748 0.10647 -3.12046 D13 3.08966 0.00000 0.00000 0.11047 0.10984 -3.08369 D14 -1.21512 -0.00001 0.00000 0.10449 0.10412 -1.11100 D15 0.91059 0.00000 0.00000 0.11783 0.11672 1.02731 D16 1.97754 0.00003 0.00000 0.01743 0.01482 1.99236 D17 -1.56439 0.00001 0.00000 0.02733 0.02645 -1.53794 D18 -0.11450 0.00000 0.00000 -0.07861 -0.07705 -0.19155 D19 -2.03846 -0.00001 0.00000 0.12299 0.12321 -1.91525 D20 0.24827 0.00000 0.00000 0.17222 0.17163 0.41990 D21 0.24140 0.00000 0.00000 0.16441 0.16190 0.40330 D22 2.22506 -0.00001 0.00000 0.12535 0.12639 2.35145 D23 -1.94582 -0.00001 0.00000 0.11763 0.11695 -1.82887 D24 -0.10933 0.00000 0.00000 -0.07299 -0.07040 -0.17973 D25 0.28608 0.00000 0.00000 -0.11113 -0.11228 0.17379 D26 -1.78070 0.00000 0.00000 0.01851 0.01910 -1.76160 D27 -1.38530 0.00000 0.00000 -0.01963 -0.02279 -1.40808 D28 1.74677 0.00000 0.00000 -0.01839 -0.01924 1.72753 D29 2.14218 -0.00001 0.00000 -0.05653 -0.06112 2.08105 D30 1.48633 -0.00004 0.00000 -0.02491 -0.02683 1.45950 D31 -1.47327 -0.00002 0.00000 -0.03324 -0.03345 -1.50672 D32 -0.58397 -0.00002 0.00000 0.00019 -0.00090 -0.58487 D33 2.73961 0.00000 0.00000 -0.00813 -0.00753 2.73208 D34 2.97231 -0.00002 0.00000 -0.03889 -0.04127 2.93103 D35 0.01270 -0.00001 0.00000 -0.04722 -0.04790 -0.03519 D36 -1.04106 0.00001 0.00000 -0.01727 -0.01699 -1.05805 D37 1.91816 0.00001 0.00000 -0.03346 -0.03389 1.88427 D38 -1.48556 0.00002 0.00000 0.00538 0.00821 -1.47735 D39 1.47366 0.00001 0.00000 -0.01081 -0.00869 1.46497 D40 -2.97171 0.00001 0.00000 -0.02287 -0.02212 -2.99384 D41 -0.01250 0.00000 0.00000 -0.03906 -0.03902 -0.05152 D42 0.58350 0.00001 0.00000 0.01788 0.01855 0.60206 D43 -2.74046 0.00001 0.00000 0.00169 0.00166 -2.73881 D44 0.00006 0.00000 0.00000 -0.02720 -0.02601 -0.02596 D45 -2.96237 0.00001 0.00000 -0.01154 -0.00974 -2.97211 D46 2.96286 -0.00002 0.00000 -0.01834 -0.01885 2.94401 D47 0.00043 -0.00001 0.00000 -0.00269 -0.00257 -0.00214 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.244103 0.001800 NO RMS Displacement 0.066165 0.001200 NO Predicted change in Energy=-1.858304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.325010 -3.262748 -0.830573 2 1 0 2.209555 -3.661869 -1.313377 3 1 0 0.437692 -3.268217 -1.453696 4 6 0 1.218473 -3.290847 0.544991 5 1 0 0.255062 -3.194742 1.029739 6 1 0 1.972689 -3.770271 1.149609 7 6 0 1.782593 -1.413242 1.400729 8 1 0 0.794090 -1.089487 1.100113 9 1 0 1.840148 -1.653413 2.454540 10 6 0 1.710587 -1.316604 -1.429262 11 1 0 1.713039 -1.402091 -2.509497 12 1 0 0.742497 -1.025059 -1.034168 13 6 0 2.924131 -1.144910 0.676153 14 6 0 2.888000 -1.080668 -0.742202 15 1 0 3.897547 -1.139672 1.165761 16 1 0 3.834100 -1.026891 -1.279480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083890 0.000000 3 H 1.084272 1.820481 0.000000 4 C 1.379970 2.138559 2.145898 0.000000 5 H 2.147132 3.086817 2.491224 1.082763 0.000000 6 H 2.144338 2.476722 3.063571 1.079005 1.815445 7 C 2.934069 3.550350 3.660249 2.139139 2.375863 8 H 2.955079 3.800740 3.375770 2.309599 2.174305 9 H 3.694225 4.285738 4.455197 2.591148 2.630257 10 C 2.072336 2.400556 2.330161 2.835046 3.419450 11 H 2.536020 2.604579 2.494725 3.625175 4.226758 12 H 2.321212 3.030344 2.302318 2.802515 3.033947 13 C 3.051663 3.286933 3.902187 2.744361 3.383897 14 C 2.685558 2.729309 3.360893 3.054354 3.813325 15 H 3.887255 3.918791 4.833514 3.491468 4.184437 16 H 3.390591 3.095707 4.073019 3.910972 4.779287 6 7 8 9 10 6 H 0.000000 7 C 2.377978 0.000000 8 H 2.928847 1.082740 0.000000 9 H 2.490281 1.082364 1.801866 0.000000 10 C 3.569279 2.832555 2.699868 3.900531 0.000000 11 H 4.366320 3.910860 3.737844 4.972020 1.083616 12 H 3.717316 2.676043 2.135877 3.710896 1.085493 13 C 2.832299 1.378448 2.172530 2.143887 2.436173 14 C 3.413313 2.434067 2.789025 3.412505 1.383481 15 H 3.259661 2.145480 3.104557 2.481486 3.398271 16 H 4.109922 3.397274 3.861094 4.279168 2.148412 11 12 13 14 15 11 H 0.000000 12 H 1.805741 0.000000 13 C 3.417785 2.774723 0.000000 14 C 2.146434 2.165992 1.420269 0.000000 15 H 4.283511 3.848008 1.089625 2.159396 0.000000 16 H 2.480447 3.101321 2.160203 1.089342 2.448663 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 1.546723 -0.398804 -0.302675 2 1 0 1.458637 -0.900271 -1.259539 3 1 0 2.217699 -0.887227 0.395093 4 6 0 1.298365 0.955374 -0.208668 5 1 0 1.667202 1.530932 0.631015 6 1 0 1.085887 1.542282 -1.088807 7 6 0 -0.694721 1.328446 0.472760 8 1 0 -0.298441 1.098706 1.453834 9 1 0 -0.796151 2.392554 0.302763 10 6 0 -0.044504 -1.427738 0.536293 11 1 0 0.281314 -2.458650 0.463596 12 1 0 0.196918 -0.978535 1.494535 13 6 0 -1.392321 0.422562 -0.297206 14 6 0 -1.078693 -0.962031 -0.255911 15 1 0 -2.080971 0.770329 -1.066688 16 1 0 -1.541179 -1.616970 -0.993358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3943673 3.8725799 2.4523992 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0152353308 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994306 0.005022 -0.001499 -0.106431 Ang= 12.23 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(RPM6) = 0.113567392934 A.U. after 15 cycles NFock= 14 Conv=0.73D-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 -0.000438846 0.001616842 -0.003318842 2 1 -0.000030055 -0.000146981 -0.000881877 3 1 0.000240482 0.000662646 -0.000407838 4 6 -0.001465930 -0.000247333 0.004758151 5 1 -0.000432421 -0.001658087 -0.000238548 6 1 0.001980016 0.000519947 0.001205030 7 6 0.000284247 -0.003173300 0.000003551 8 1 0.000619910 0.001946474 -0.001589141 9 1 0.000292016 0.000697705 0.000305229 10 6 0.001720212 -0.000541595 0.000067427 11 1 0.000247050 -0.000421146 0.000167000 12 1 0.000366580 0.000731127 0.000729709 13 6 -0.001621083 0.000884977 -0.009984093 14 6 -0.000982111 -0.001054186 0.009080978 15 1 -0.000328388 -0.000260911 -0.000192149 16 1 -0.000451679 0.000443819 0.000295412 ------------------------------------------------------------------- Cartesian Forces: Max 0.009984093 RMS 0.002324437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009381344 RMS 0.001180168 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04162 0.00196 0.00650 0.00770 0.01041 Eigenvalues --- 0.01549 0.01634 0.01729 0.01790 0.02150 Eigenvalues --- 0.02291 0.02346 0.02588 0.02740 0.04073 Eigenvalues --- 0.04739 0.04905 0.05056 0.06001 0.06076 Eigenvalues --- 0.06596 0.07400 0.08038 0.08952 0.09974 Eigenvalues --- 0.10991 0.11178 0.12504 0.20960 0.23151 Eigenvalues --- 0.23492 0.25715 0.26153 0.26282 0.27412 Eigenvalues --- 0.27535 0.27734 0.28097 0.37849 0.65927 Eigenvalues --- 0.68881 0.77255 Eigenvectors required to have negative eigenvalues: R4 D5 D1 D42 D32 1 -0.48598 -0.25157 0.24628 0.23073 -0.22740 D3 D8 D29 D33 D28 1 0.19556 -0.18599 0.18088 -0.17903 0.17418 RFO step: Lambda0=1.016296157D-04 Lambda=-1.18134850D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04201010 RMS(Int)= 0.00164063 Iteration 2 RMS(Cart)= 0.00184214 RMS(Int)= 0.00066090 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00066090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04825 0.00032 0.00000 -0.00125 -0.00087 2.04739 R2 2.04898 0.00003 0.00000 -0.00203 -0.00203 2.04694 R3 2.60777 0.00366 0.00000 0.00288 0.00285 2.61061 R4 3.91615 -0.00060 0.00000 0.06145 0.06093 3.97708 R5 4.53639 -0.00032 0.00000 -0.03183 -0.03130 4.50509 R6 2.04613 0.00003 0.00000 -0.00163 -0.00074 2.04539 R7 2.03902 0.00125 0.00000 0.00720 0.00726 2.04628 R8 4.36451 -0.00071 0.00000 0.03634 0.03516 4.39967 R9 4.10884 0.00089 0.00000 0.14026 0.14077 4.24961 R10 4.49373 -0.00034 0.00000 -0.00715 -0.00725 4.48648 R11 2.04608 0.00007 0.00000 0.00360 0.00383 2.04991 R12 2.04537 0.00016 0.00000 -0.00090 -0.00090 2.04447 R13 2.60489 -0.00055 0.00000 0.00050 0.00065 2.60554 R14 2.04774 -0.00013 0.00000 -0.00286 -0.00286 2.04488 R15 2.05128 0.00014 0.00000 0.00078 0.00078 2.05207 R16 2.61440 -0.00187 0.00000 -0.00599 -0.00611 2.60829 R17 2.68392 -0.00938 0.00000 -0.01889 -0.01887 2.66505 R18 2.05909 -0.00038 0.00000 0.00078 0.00078 2.05987 R19 2.05856 -0.00052 0.00000 0.00062 0.00062 2.05918 A1 1.99325 -0.00052 0.00000 -0.00155 -0.00227 1.99098 A2 2.09384 0.00024 0.00000 0.01020 0.01038 2.10422 A3 2.10549 0.00045 0.00000 0.00493 0.00513 2.11061 A4 1.56177 0.00016 0.00000 -0.00336 -0.00315 1.55862 A5 1.89807 -0.00063 0.00000 0.01876 0.01704 1.91510 A6 2.10965 -0.00020 0.00000 -0.00209 -0.00169 2.10796 A7 2.11022 0.00017 0.00000 0.00268 0.00332 2.11354 A8 1.80736 -0.00163 0.00000 -0.05989 -0.06098 1.74638 A9 1.99381 0.00022 0.00000 -0.00077 -0.00156 1.99226 A10 2.00122 0.00064 0.00000 0.02003 0.01907 2.02028 A11 1.11841 -0.00081 0.00000 -0.00499 -0.00672 1.11170 A12 1.91776 0.00091 0.00000 0.04668 0.04564 1.96340 A13 1.44912 -0.00043 0.00000 0.03058 0.03048 1.47960 A14 1.64209 0.00049 0.00000 -0.04113 -0.04127 1.60082 A15 1.96624 0.00073 0.00000 0.01302 0.01203 1.97826 A16 2.15545 -0.00141 0.00000 -0.02468 -0.02396 2.13148 A17 2.10707 0.00041 0.00000 0.00230 0.00234 2.10941 A18 1.17448 -0.00064 0.00000 -0.02398 -0.02520 1.14928 A19 1.51657 -0.00057 0.00000 -0.05963 -0.06100 1.45557 A20 1.78680 -0.00031 0.00000 -0.00476 -0.00474 1.78206 A21 1.55194 0.00035 0.00000 -0.01695 -0.01655 1.53539 A22 1.74673 0.00016 0.00000 -0.00512 -0.00566 1.74107 A23 1.54137 -0.00054 0.00000 -0.03014 -0.02972 1.51166 A24 2.01551 0.00046 0.00000 -0.01542 -0.01628 1.99923 A25 1.53653 0.00044 0.00000 0.01985 0.02045 1.55698 A26 1.96714 0.00044 0.00000 0.01119 0.01107 1.97821 A27 2.10203 0.00037 0.00000 0.00885 0.00921 2.11124 A28 2.13228 -0.00093 0.00000 -0.00911 -0.00969 2.12260 A29 2.10909 0.00157 0.00000 0.00221 0.00145 2.11055 A30 2.09966 -0.00084 0.00000 -0.00500 -0.00467 2.09499 A31 2.06149 -0.00064 0.00000 0.00237 0.00269 2.06418 A32 2.10585 0.00067 0.00000 0.00201 0.00095 2.10680 A33 2.09743 -0.00021 0.00000 -0.00134 -0.00082 2.09661 A34 2.06314 -0.00036 0.00000 0.00222 0.00259 2.06573 D1 -2.80532 0.00000 0.00000 0.05537 0.05466 -2.75066 D2 -0.07813 0.00060 0.00000 0.05468 0.05449 -0.02364 D3 2.19311 0.00005 0.00000 0.02636 0.02580 2.21891 D4 -0.13379 0.00029 0.00000 0.08811 0.08793 -0.04587 D5 2.59340 0.00089 0.00000 0.08742 0.08776 2.68116 D6 -1.41855 0.00034 0.00000 0.05909 0.05906 -1.35948 D7 1.62813 0.00027 0.00000 0.09872 0.09792 1.72606 D8 -1.92786 0.00087 0.00000 0.09803 0.09776 -1.83010 D9 0.34338 0.00032 0.00000 0.06971 0.06906 0.41245 D10 -0.94828 0.00000 0.00000 -0.05808 -0.05831 -1.00659 D11 1.02441 0.00051 0.00000 -0.05084 -0.05098 0.97343 D12 -3.12046 -0.00035 0.00000 -0.06397 -0.06442 3.09830 D13 -3.08369 -0.00042 0.00000 -0.06588 -0.06615 3.13334 D14 -1.11100 0.00010 0.00000 -0.05865 -0.05882 -1.16982 D15 1.02731 -0.00077 0.00000 -0.07177 -0.07226 0.95505 D16 1.99236 -0.00153 0.00000 -0.01806 -0.01913 1.97324 D17 -1.53794 -0.00106 0.00000 -0.01907 -0.01941 -1.55735 D18 -0.19155 0.00011 0.00000 0.04947 0.05009 -0.14147 D19 -1.91525 0.00034 0.00000 -0.07916 -0.07903 -1.99429 D20 0.41990 -0.00035 0.00000 -0.11198 -0.11188 0.30802 D21 0.40330 -0.00031 0.00000 -0.10276 -0.10384 0.29946 D22 2.35145 0.00034 0.00000 -0.07795 -0.07748 2.27397 D23 -1.82887 0.00070 0.00000 -0.07119 -0.07137 -1.90024 D24 -0.17973 0.00001 0.00000 0.04325 0.04452 -0.13521 D25 0.17379 0.00005 0.00000 0.07188 0.07123 0.24502 D26 -1.76160 -0.00015 0.00000 -0.01618 -0.01584 -1.77744 D27 -1.40808 -0.00011 0.00000 0.01246 0.01087 -1.39721 D28 1.72753 0.00055 0.00000 0.01129 0.01105 1.73859 D29 2.08105 0.00059 0.00000 0.03992 0.03776 2.11882 D30 1.45950 0.00129 0.00000 0.02396 0.02334 1.48284 D31 -1.50672 0.00073 0.00000 0.02656 0.02660 -1.48012 D32 -0.58487 0.00035 0.00000 0.00711 0.00669 -0.57818 D33 2.73208 -0.00021 0.00000 0.00970 0.00995 2.74204 D34 2.93103 0.00109 0.00000 0.03530 0.03430 2.96533 D35 -0.03519 0.00053 0.00000 0.03789 0.03756 0.00237 D36 -1.05805 -0.00049 0.00000 0.00928 0.00928 -1.04877 D37 1.88427 0.00009 0.00000 0.02653 0.02629 1.91056 D38 -1.47735 -0.00076 0.00000 -0.00884 -0.00769 -1.48504 D39 1.46497 -0.00018 0.00000 0.00842 0.00932 1.47429 D40 -2.99384 -0.00037 0.00000 0.01504 0.01530 -2.97853 D41 -0.05152 0.00021 0.00000 0.03230 0.03231 -0.01920 D42 0.60206 -0.00019 0.00000 -0.01660 -0.01633 0.58573 D43 -2.73881 0.00039 0.00000 0.00066 0.00068 -2.73813 D44 -0.02596 0.00013 0.00000 0.01632 0.01685 -0.00911 D45 -2.97211 -0.00045 0.00000 -0.00021 0.00051 -2.97160 D46 2.94401 0.00065 0.00000 0.01305 0.01292 2.95693 D47 -0.00214 0.00007 0.00000 -0.00347 -0.00342 -0.00556 Item Value Threshold Converged? Maximum Force 0.009381 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.158495 0.001800 NO RMS Displacement 0.042654 0.001200 NO Predicted change in Energy=-6.423346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.291437 -3.261636 -0.816964 2 1 0 2.148713 -3.647029 -1.355824 3 1 0 0.380413 -3.227996 -1.401958 4 6 0 1.247750 -3.313313 0.562856 5 1 0 0.302354 -3.278615 1.088735 6 1 0 2.055060 -3.757369 1.131732 7 6 0 1.756811 -1.415222 1.380620 8 1 0 0.782608 -1.082265 1.038883 9 1 0 1.790793 -1.623525 2.441720 10 6 0 1.733919 -1.300939 -1.440766 11 1 0 1.745931 -1.402809 -2.517997 12 1 0 0.767620 -0.999129 -1.047865 13 6 0 2.911185 -1.151217 0.674374 14 6 0 2.900578 -1.088472 -0.734474 15 1 0 3.874840 -1.152618 1.183835 16 1 0 3.855201 -1.038577 -1.257526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083430 0.000000 3 H 1.083196 1.817857 0.000000 4 C 1.381478 2.145794 2.149429 0.000000 5 H 2.147152 3.085553 2.492430 1.082371 0.000000 6 H 2.150881 2.491762 3.082898 1.082846 1.817425 7 C 2.907781 3.552840 3.594907 2.128528 2.381779 8 H 2.907359 3.765486 3.274695 2.328205 2.248796 9 H 3.681274 4.317871 4.397426 2.584649 2.604868 10 C 2.104579 2.383990 2.355214 2.881061 3.515531 11 H 2.560336 2.559181 2.538009 3.659217 4.314056 12 H 2.333803 3.002271 2.289795 2.860139 3.158732 13 C 3.049843 3.306380 3.876722 2.730222 3.391684 14 C 2.705325 2.738173 3.372585 3.060200 3.856370 15 H 3.889103 3.956193 4.817109 3.457718 4.158312 16 H 3.421838 3.118619 4.109571 3.909861 4.810970 6 7 8 9 10 6 H 0.000000 7 C 2.374142 0.000000 8 H 2.963771 1.084765 0.000000 9 H 2.517776 1.081887 1.810345 0.000000 10 C 3.571404 2.823792 2.664859 3.896279 0.000000 11 H 4.354312 3.898652 3.698937 4.964828 1.082104 12 H 3.743799 2.655027 2.088457 3.689709 1.085907 13 C 2.781035 1.378790 2.160663 2.145196 2.425323 14 C 3.364615 2.426642 2.762360 3.406774 1.380248 15 H 3.177898 2.143299 3.096427 2.479370 3.390291 16 H 4.042387 3.391890 3.836175 4.276490 2.145286 11 12 13 14 15 11 H 0.000000 12 H 1.811447 0.000000 13 C 3.407690 2.753926 0.000000 14 C 2.147783 2.157708 1.410284 0.000000 15 H 4.277664 3.828688 1.090038 2.152489 0.000000 16 H 2.484044 3.094943 2.153159 1.089669 2.444102 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 1.479480 -0.626350 -0.271776 2 1 0 1.325263 -1.159165 -1.202446 3 1 0 2.040770 -1.183355 0.468502 4 6 0 1.432161 0.753863 -0.236357 5 1 0 1.920693 1.304604 0.557084 6 1 0 1.262543 1.330942 -1.136781 7 6 0 -0.458400 1.400572 0.497250 8 1 0 -0.119755 1.063916 1.471262 9 1 0 -0.399737 2.473366 0.370165 10 6 0 -0.302074 -1.418796 0.520277 11 1 0 -0.138077 -2.484247 0.426111 12 1 0 -0.004171 -1.021288 1.485904 13 6 0 -1.295116 0.639658 -0.291406 14 6 0 -1.222094 -0.768663 -0.277205 15 1 0 -1.907145 1.117179 -1.056635 16 1 0 -1.784118 -1.323655 -1.027866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3968679 3.8644380 2.4532540 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0292513808 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996749 -0.003589 0.001551 0.080478 Ang= -9.24 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(RPM6) = 0.112920030522 A.U. after 15 cycles NFock= 14 Conv=0.54D-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 -0.000262853 -0.000568880 0.000537225 2 1 0.000052664 -0.000133869 -0.000065428 3 1 -0.000024449 0.000252530 0.000103141 4 6 -0.000139565 -0.000329442 -0.000216486 5 1 -0.000147454 -0.000297561 0.000150215 6 1 0.000287243 0.000292358 -0.000387053 7 6 0.000137347 0.000077660 0.000125862 8 1 0.000070047 0.000303649 -0.000254838 9 1 -0.000147398 -0.000047689 0.000004409 10 6 0.000396802 0.000654275 0.000116987 11 1 0.000067713 -0.000081443 0.000042372 12 1 -0.000045201 -0.000145911 -0.000098889 13 6 -0.000058353 0.000044422 0.001197014 14 6 -0.000221885 0.000115335 -0.001216647 15 1 0.000025282 -0.000062621 -0.000018204 16 1 0.000010061 -0.000072815 -0.000019681 ------------------------------------------------------------------- Cartesian Forces: Max 0.001216647 RMS 0.000331368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001006907 RMS 0.000140240 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 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 --- -0.04338 0.00183 0.00646 0.00786 0.00966 Eigenvalues --- 0.01546 0.01629 0.01691 0.01764 0.02151 Eigenvalues --- 0.02287 0.02350 0.02498 0.02754 0.04056 Eigenvalues --- 0.04741 0.04922 0.05047 0.06006 0.06016 Eigenvalues --- 0.06593 0.07213 0.07990 0.08982 0.10050 Eigenvalues --- 0.11025 0.11198 0.12522 0.20932 0.23278 Eigenvalues --- 0.23492 0.25789 0.26176 0.26292 0.27423 Eigenvalues --- 0.27549 0.27761 0.28097 0.37944 0.65938 Eigenvalues --- 0.68942 0.77199 Eigenvectors required to have negative eigenvalues: R4 D5 D1 D42 D32 1 -0.48314 -0.25676 0.24021 0.22999 -0.22595 D8 D3 D33 D29 A10 1 -0.19326 0.19105 -0.17931 0.17793 0.17278 RFO step: Lambda0=7.244352267D-06 Lambda=-1.43037844D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02719100 RMS(Int)= 0.00066209 Iteration 2 RMS(Cart)= 0.00070115 RMS(Int)= 0.00025367 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00025367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04739 0.00010 0.00000 -0.00006 0.00004 2.04743 R2 2.04694 -0.00003 0.00000 -0.00087 -0.00087 2.04608 R3 2.61061 -0.00041 0.00000 0.00083 0.00084 2.61146 R4 3.97708 0.00038 0.00000 0.01729 0.01704 3.99412 R5 4.50509 0.00009 0.00000 -0.01047 -0.01021 4.49488 R6 2.04539 0.00011 0.00000 0.00098 0.00125 2.04663 R7 2.04628 -0.00008 0.00000 0.00075 0.00087 2.04715 R8 4.39967 0.00015 0.00000 0.00784 0.00747 4.40714 R9 4.24961 0.00020 0.00000 0.06060 0.06076 4.31036 R10 4.48648 0.00006 0.00000 0.00191 0.00185 4.48832 R11 2.04991 0.00002 0.00000 0.00207 0.00210 2.05201 R12 2.04447 0.00001 0.00000 0.00023 0.00023 2.04470 R13 2.60554 -0.00010 0.00000 0.00308 0.00314 2.60868 R14 2.04488 -0.00003 0.00000 -0.00022 -0.00022 2.04466 R15 2.05207 -0.00004 0.00000 -0.00098 -0.00098 2.05109 R16 2.60829 -0.00030 0.00000 0.00014 0.00007 2.60836 R17 2.66505 0.00101 0.00000 0.00447 0.00446 2.66951 R18 2.05987 0.00001 0.00000 -0.00128 -0.00128 2.05859 R19 2.05918 0.00001 0.00000 -0.00040 -0.00040 2.05878 A1 1.99098 0.00001 0.00000 0.00204 0.00186 1.99284 A2 2.10422 0.00006 0.00000 0.00098 0.00119 2.10541 A3 2.11061 -0.00003 0.00000 -0.00086 -0.00081 2.10980 A4 1.55862 -0.00004 0.00000 0.00590 0.00606 1.56468 A5 1.91510 0.00010 0.00000 0.00316 0.00245 1.91755 A6 2.10796 0.00005 0.00000 0.00333 0.00321 2.11116 A7 2.11354 -0.00004 0.00000 -0.01270 -0.01226 2.10128 A8 1.74638 0.00001 0.00000 -0.02740 -0.02781 1.71858 A9 1.99226 0.00000 0.00000 0.00168 0.00124 1.99349 A10 2.02028 -0.00004 0.00000 0.02939 0.02908 2.04936 A11 1.11170 0.00008 0.00000 -0.02022 -0.02093 1.09077 A12 1.96340 -0.00004 0.00000 0.03117 0.03075 1.99415 A13 1.47960 0.00006 0.00000 0.01299 0.01317 1.49277 A14 1.60082 -0.00007 0.00000 -0.02434 -0.02439 1.57643 A15 1.97826 -0.00005 0.00000 -0.00128 -0.00166 1.97661 A16 2.13148 0.00005 0.00000 -0.00775 -0.00735 2.12413 A17 2.10941 0.00002 0.00000 0.00296 0.00288 2.11229 A18 1.14928 0.00004 0.00000 -0.02284 -0.02339 1.12589 A19 1.45557 -0.00001 0.00000 -0.04368 -0.04419 1.41138 A20 1.78206 -0.00001 0.00000 -0.00108 -0.00100 1.78106 A21 1.53539 -0.00009 0.00000 -0.00989 -0.00968 1.52570 A22 1.74107 0.00002 0.00000 0.00469 0.00439 1.74546 A23 1.51166 -0.00003 0.00000 -0.01786 -0.01767 1.49399 A24 1.99923 -0.00008 0.00000 -0.01272 -0.01312 1.98612 A25 1.55698 0.00001 0.00000 0.02182 0.02189 1.57887 A26 1.97821 -0.00002 0.00000 -0.00132 -0.00134 1.97686 A27 2.11124 -0.00005 0.00000 -0.00131 -0.00119 2.11005 A28 2.12260 0.00010 0.00000 0.00499 0.00488 2.12748 A29 2.11055 -0.00010 0.00000 -0.00693 -0.00712 2.10343 A30 2.09499 0.00006 0.00000 0.00383 0.00391 2.09890 A31 2.06418 0.00003 0.00000 0.00218 0.00222 2.06640 A32 2.10680 -0.00010 0.00000 -0.00162 -0.00194 2.10486 A33 2.09661 0.00003 0.00000 0.00109 0.00126 2.09787 A34 2.06573 0.00006 0.00000 -0.00018 -0.00006 2.06566 D1 -2.75066 0.00001 0.00000 0.04735 0.04704 -2.70362 D2 -0.02364 0.00005 0.00000 0.02584 0.02575 0.00211 D3 2.21891 -0.00003 0.00000 0.03200 0.03180 2.25071 D4 -0.04587 0.00012 0.00000 0.05362 0.05355 0.00769 D5 2.68116 0.00016 0.00000 0.03210 0.03226 2.71342 D6 -1.35948 0.00008 0.00000 0.03826 0.03831 -1.32117 D7 1.72606 0.00012 0.00000 0.06281 0.06250 1.78856 D8 -1.83010 0.00015 0.00000 0.04130 0.04121 -1.78889 D9 0.41245 0.00008 0.00000 0.04746 0.04726 0.45971 D10 -1.00659 -0.00006 0.00000 -0.04566 -0.04572 -1.05231 D11 0.97343 -0.00010 0.00000 -0.04923 -0.04923 0.92420 D12 3.09830 -0.00002 0.00000 -0.04564 -0.04575 3.05256 D13 3.13334 -0.00003 0.00000 -0.04788 -0.04795 3.08540 D14 -1.16982 -0.00007 0.00000 -0.05145 -0.05146 -1.22128 D15 0.95505 0.00001 0.00000 -0.04786 -0.04797 0.90708 D16 1.97324 0.00002 0.00000 0.00716 0.00668 1.97991 D17 -1.55735 0.00006 0.00000 -0.01238 -0.01255 -1.56990 D18 -0.14147 0.00008 0.00000 0.03054 0.03089 -0.11057 D19 -1.99429 -0.00010 0.00000 -0.04946 -0.04925 -2.04353 D20 0.30802 -0.00017 0.00000 -0.06834 -0.06856 0.23945 D21 0.29946 -0.00016 0.00000 -0.06637 -0.06662 0.23284 D22 2.27397 -0.00019 0.00000 -0.06000 -0.05982 2.21415 D23 -1.90024 -0.00017 0.00000 -0.05513 -0.05518 -1.95541 D24 -0.13521 0.00008 0.00000 0.02940 0.02969 -0.10552 D25 0.24502 0.00013 0.00000 0.04730 0.04708 0.29210 D26 -1.77744 0.00004 0.00000 0.00027 0.00040 -1.77704 D27 -1.39721 0.00009 0.00000 0.01817 0.01779 -1.37942 D28 1.73859 -0.00001 0.00000 0.01649 0.01632 1.75491 D29 2.11882 0.00005 0.00000 0.03438 0.03371 2.15253 D30 1.48284 -0.00008 0.00000 0.00347 0.00298 1.48582 D31 -1.48012 0.00000 0.00000 0.00934 0.00915 -1.47097 D32 -0.57818 0.00000 0.00000 -0.01452 -0.01471 -0.59290 D33 2.74204 0.00007 0.00000 -0.00865 -0.00854 2.73349 D34 2.96533 -0.00004 0.00000 0.00400 0.00361 2.96894 D35 0.00237 0.00004 0.00000 0.00988 0.00978 0.01215 D36 -1.04877 0.00007 0.00000 0.00952 0.00964 -1.03913 D37 1.91056 0.00001 0.00000 0.00496 0.00492 1.91548 D38 -1.48504 0.00005 0.00000 0.00046 0.00087 -1.48417 D39 1.47429 0.00000 0.00000 -0.00410 -0.00385 1.47044 D40 -2.97853 0.00008 0.00000 0.00809 0.00827 -2.97027 D41 -0.01920 0.00003 0.00000 0.00353 0.00355 -0.01566 D42 0.58573 0.00000 0.00000 0.00172 0.00188 0.58760 D43 -2.73813 -0.00006 0.00000 -0.00284 -0.00285 -2.74098 D44 -0.00911 0.00004 0.00000 0.01060 0.01071 0.00160 D45 -2.97160 0.00009 0.00000 0.01495 0.01521 -2.95639 D46 2.95693 -0.00004 0.00000 0.00502 0.00485 2.96177 D47 -0.00556 0.00002 0.00000 0.00937 0.00934 0.00378 Item Value Threshold Converged? Maximum Force 0.001007 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.099055 0.001800 NO RMS Displacement 0.027435 0.001200 NO Predicted change in Energy=-7.225993D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270278 -3.255351 -0.809303 2 1 0 2.104437 -3.648021 -1.378391 3 1 0 0.341489 -3.201882 -1.363211 4 6 0 1.270412 -3.313322 0.571404 5 1 0 0.342032 -3.313684 1.129138 6 1 0 2.107478 -3.751340 1.101515 7 6 0 1.739448 -1.420031 1.367493 8 1 0 0.773498 -1.077141 1.009035 9 1 0 1.752607 -1.625073 2.429816 10 6 0 1.747676 -1.297313 -1.446073 11 1 0 1.770039 -1.408910 -2.522055 12 1 0 0.778068 -0.990422 -1.066935 13 6 0 2.905904 -1.149594 0.680548 14 6 0 2.909657 -1.089088 -0.730794 15 1 0 3.862570 -1.150403 1.201596 16 1 0 3.869621 -1.049157 -1.244404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083454 0.000000 3 H 1.082738 1.818587 0.000000 4 C 1.381924 2.146933 2.148965 0.000000 5 H 2.150023 3.083108 2.494855 1.083032 0.000000 6 H 2.144326 2.482059 3.081476 1.083307 1.819095 7 C 2.885647 3.554860 3.547678 2.106728 2.365482 8 H 2.880581 3.752416 3.213830 2.332156 2.280946 9 H 3.658188 4.326492 4.343343 2.556636 2.555952 10 C 2.113599 2.378589 2.368884 2.891762 3.559958 11 H 2.567611 2.536416 2.568740 3.666866 4.358736 12 H 2.332070 2.986485 2.273530 2.884861 3.226517 13 C 3.054364 3.335223 3.868470 2.714492 3.384961 14 C 2.717798 2.759692 3.385164 3.054515 3.873096 15 H 3.898013 3.998182 4.815061 3.434333 4.132702 16 H 3.437032 3.144506 4.134737 3.896086 4.817226 6 7 8 9 10 6 H 0.000000 7 C 2.375118 0.000000 8 H 2.989882 1.085875 0.000000 9 H 2.532059 1.082010 1.810388 0.000000 10 C 3.555546 2.816253 2.650481 3.889726 0.000000 11 H 4.327944 3.889684 3.683987 4.956617 1.081985 12 H 3.753954 2.652405 2.077785 3.685074 1.085388 13 C 2.753866 1.380452 2.158774 2.148514 2.426073 14 C 3.329930 2.425225 2.755053 3.408151 1.380283 15 H 3.139305 2.146595 3.095935 2.487123 3.391830 16 H 3.988768 3.390750 3.829457 4.279406 2.145904 11 12 13 14 15 11 H 0.000000 12 H 1.810114 0.000000 13 C 3.407947 2.758027 0.000000 14 C 2.147006 2.160184 1.412643 0.000000 15 H 4.279146 3.832229 1.089359 2.155443 0.000000 16 H 2.483960 3.097199 2.155059 1.089459 2.448104 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 1.444121 -0.712754 -0.253839 2 1 0 1.275366 -1.263088 -1.171731 3 1 0 1.963356 -1.275553 0.511650 4 6 0 1.464276 0.669023 -0.254898 5 1 0 2.005316 1.218941 0.505249 6 1 0 1.309258 1.218737 -1.175408 7 6 0 -0.352253 1.412192 0.510755 8 1 0 -0.047458 1.035831 1.482648 9 1 0 -0.215463 2.480220 0.404215 10 6 0 -0.402062 -1.403619 0.508796 11 1 0 -0.305024 -2.475585 0.398500 12 1 0 -0.080239 -1.041694 1.480138 13 6 0 -1.249443 0.727024 -0.283753 14 6 0 -1.273360 -0.685416 -0.285059 15 1 0 -1.826961 1.255639 -1.041211 16 1 0 -1.865826 -1.192152 -1.046061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4045689 3.8692779 2.4587568 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0741789828 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999480 -0.001789 -0.000475 0.032183 Ang= -3.69 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(RPM6) = 0.112861157802 A.U. after 15 cycles NFock= 14 Conv=0.44D-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 0.000071588 0.001083406 -0.001606272 2 1 -0.000017599 0.000066211 0.000025883 3 1 -0.000075305 -0.000129677 -0.000040879 4 6 0.000414862 0.000830602 0.001383428 5 1 0.000028364 -0.000008900 -0.000128544 6 1 0.000025514 -0.000177308 0.000303149 7 6 -0.000716852 -0.001057914 0.000134641 8 1 0.000065432 0.000062099 -0.000039331 9 1 0.000207225 0.000234258 0.000078344 10 6 -0.000317221 -0.001102901 -0.000186547 11 1 0.000033682 0.000011921 -0.000035216 12 1 0.000084528 0.000233871 0.000150317 13 6 0.000240977 0.000036787 -0.002656040 14 6 0.000093856 -0.000356491 0.002614669 15 1 -0.000076173 0.000048177 -0.000005009 16 1 -0.000062877 0.000225858 0.000007408 ------------------------------------------------------------------- Cartesian Forces: Max 0.002656040 RMS 0.000707974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002200391 RMS 0.000300403 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 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 --- -0.05815 0.00215 0.00626 0.00760 0.01010 Eigenvalues --- 0.01532 0.01581 0.01710 0.01772 0.02211 Eigenvalues --- 0.02290 0.02351 0.02488 0.02790 0.04070 Eigenvalues --- 0.04732 0.04943 0.05032 0.05963 0.06097 Eigenvalues --- 0.06587 0.07280 0.08037 0.08996 0.10251 Eigenvalues --- 0.11110 0.11178 0.12515 0.20859 0.23308 Eigenvalues --- 0.23491 0.25816 0.26211 0.26299 0.27427 Eigenvalues --- 0.27548 0.27768 0.28097 0.38580 0.65948 Eigenvalues --- 0.68936 0.77235 Eigenvectors required to have negative eigenvalues: R4 D1 D5 D32 D42 1 -0.48527 0.24217 -0.23767 -0.21816 0.19283 D29 A12 A18 D3 D33 1 0.18412 0.18336 -0.17940 0.17787 -0.17705 RFO step: Lambda0=3.008712268D-05 Lambda=-3.15811121D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00324577 RMS(Int)= 0.00001169 Iteration 2 RMS(Cart)= 0.00001042 RMS(Int)= 0.00000474 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04743 -0.00001 0.00000 -0.00030 -0.00030 2.04713 R2 2.04608 0.00008 0.00000 0.00010 0.00010 2.04618 R3 2.61146 0.00127 0.00000 -0.00035 -0.00035 2.61111 R4 3.99412 -0.00076 0.00000 0.00264 0.00263 3.99676 R5 4.49488 -0.00022 0.00000 -0.00251 -0.00250 4.49238 R6 2.04663 0.00000 0.00000 -0.00047 -0.00047 2.04617 R7 2.04715 0.00018 0.00000 0.00003 0.00003 2.04718 R8 4.40714 -0.00032 0.00000 0.00130 0.00130 4.40844 R9 4.31036 -0.00016 0.00000 -0.01014 -0.01014 4.30022 R10 4.48832 -0.00029 0.00000 0.00449 0.00449 4.49281 R11 2.05201 -0.00006 0.00000 -0.00058 -0.00058 2.05142 R12 2.04470 0.00004 0.00000 -0.00015 -0.00015 2.04455 R13 2.60868 0.00038 0.00000 -0.00128 -0.00128 2.60740 R14 2.04466 0.00003 0.00000 -0.00011 -0.00011 2.04455 R15 2.05109 0.00004 0.00000 0.00029 0.00029 2.05137 R16 2.60836 0.00023 0.00000 -0.00096 -0.00096 2.60740 R17 2.66951 -0.00220 0.00000 -0.00283 -0.00283 2.66668 R18 2.05859 -0.00007 0.00000 0.00059 0.00059 2.05918 R19 2.05878 -0.00005 0.00000 0.00041 0.00041 2.05919 A1 1.99284 0.00003 0.00000 0.00051 0.00051 1.99335 A2 2.10541 -0.00016 0.00000 0.00032 0.00032 2.10573 A3 2.10980 0.00007 0.00000 0.00027 0.00027 2.11008 A4 1.56468 0.00012 0.00000 -0.00051 -0.00051 1.56417 A5 1.91755 -0.00021 0.00000 0.00037 0.00037 1.91792 A6 2.11116 -0.00007 0.00000 -0.00106 -0.00107 2.11009 A7 2.10128 -0.00004 0.00000 0.00440 0.00439 2.10567 A8 1.71858 -0.00015 0.00000 0.00238 0.00239 1.72096 A9 1.99349 0.00006 0.00000 -0.00026 -0.00028 1.99322 A10 2.04936 0.00022 0.00000 -0.00603 -0.00604 2.04332 A11 1.09077 -0.00028 0.00000 0.00534 0.00533 1.09610 A12 1.99415 0.00031 0.00000 -0.00749 -0.00749 1.98666 A13 1.49277 -0.00006 0.00000 0.00283 0.00284 1.49561 A14 1.57643 -0.00003 0.00000 -0.00017 -0.00018 1.57625 A15 1.97661 0.00015 0.00000 0.00196 0.00197 1.97857 A16 2.12413 -0.00024 0.00000 0.00112 0.00110 2.12523 A17 2.11229 0.00001 0.00000 -0.00125 -0.00126 2.11103 A18 1.12589 -0.00026 0.00000 0.00673 0.00672 1.13261 A19 1.41138 -0.00019 0.00000 0.00823 0.00823 1.41962 A20 1.78106 -0.00001 0.00000 0.00038 0.00037 1.78144 A21 1.52570 0.00012 0.00000 -0.00062 -0.00062 1.52508 A22 1.74546 -0.00004 0.00000 -0.00133 -0.00133 1.74413 A23 1.49399 -0.00001 0.00000 0.00100 0.00100 1.49499 A24 1.98612 0.00016 0.00000 0.00001 0.00001 1.98612 A25 1.57887 0.00000 0.00000 -0.00191 -0.00191 1.57697 A26 1.97686 0.00009 0.00000 0.00172 0.00172 1.97858 A27 2.11005 0.00011 0.00000 0.00098 0.00098 2.11103 A28 2.12748 -0.00023 0.00000 -0.00210 -0.00211 2.12537 A29 2.10343 0.00031 0.00000 0.00346 0.00346 2.10689 A30 2.09890 -0.00017 0.00000 -0.00206 -0.00206 2.09684 A31 2.06640 -0.00011 0.00000 -0.00097 -0.00097 2.06543 A32 2.10486 0.00025 0.00000 0.00210 0.00210 2.10696 A33 2.09787 -0.00012 0.00000 -0.00107 -0.00107 2.09680 A34 2.06566 -0.00010 0.00000 -0.00025 -0.00025 2.06541 D1 -2.70362 0.00012 0.00000 -0.01013 -0.01014 -2.71376 D2 0.00211 0.00000 0.00000 -0.00195 -0.00195 0.00016 D3 2.25071 0.00014 0.00000 -0.00501 -0.00501 2.24569 D4 0.00769 -0.00002 0.00000 -0.00701 -0.00701 0.00067 D5 2.71342 -0.00014 0.00000 0.00117 0.00117 2.71459 D6 -1.32117 0.00000 0.00000 -0.00189 -0.00189 -1.32306 D7 1.78856 0.00003 0.00000 -0.00727 -0.00727 1.78129 D8 -1.78889 -0.00009 0.00000 0.00092 0.00092 -1.78798 D9 0.45971 0.00005 0.00000 -0.00214 -0.00215 0.45756 D10 -1.05231 -0.00001 0.00000 0.00165 0.00165 -1.05066 D11 0.92420 0.00010 0.00000 0.00329 0.00329 0.92749 D12 3.05256 -0.00011 0.00000 0.00096 0.00096 3.05351 D13 3.08540 -0.00009 0.00000 0.00149 0.00148 3.08688 D14 -1.22128 0.00002 0.00000 0.00312 0.00312 -1.21815 D15 0.90708 -0.00020 0.00000 0.00080 0.00079 0.90787 D16 1.97991 -0.00007 0.00000 -0.00147 -0.00148 1.97843 D17 -1.56990 -0.00021 0.00000 0.00591 0.00590 -1.56400 D18 -0.11057 -0.00002 0.00000 -0.00325 -0.00324 -0.11382 D19 -2.04353 0.00006 0.00000 0.00360 0.00361 -2.03992 D20 0.23945 0.00003 0.00000 0.00735 0.00735 0.24681 D21 0.23284 0.00004 0.00000 0.00701 0.00701 0.23985 D22 2.21415 0.00021 0.00000 0.00964 0.00963 2.22379 D23 -1.95541 0.00023 0.00000 0.00828 0.00828 -1.94714 D24 -0.10552 -0.00003 0.00000 -0.00306 -0.00305 -0.10857 D25 0.29210 -0.00002 0.00000 -0.00485 -0.00486 0.28725 D26 -1.77704 -0.00018 0.00000 -0.00384 -0.00383 -1.78087 D27 -1.37942 -0.00017 0.00000 -0.00564 -0.00563 -1.38506 D28 1.75491 0.00001 0.00000 -0.00840 -0.00840 1.74652 D29 2.15253 0.00002 0.00000 -0.01019 -0.01020 2.14233 D30 1.48582 0.00026 0.00000 -0.00039 -0.00039 1.48544 D31 -1.47097 0.00011 0.00000 -0.00306 -0.00306 -1.47403 D32 -0.59290 -0.00001 0.00000 0.00854 0.00854 -0.58436 D33 2.73349 -0.00017 0.00000 0.00586 0.00586 2.73936 D34 2.96894 0.00017 0.00000 0.00287 0.00288 2.97182 D35 0.01215 0.00001 0.00000 0.00020 0.00020 0.01235 D36 -1.03913 -0.00011 0.00000 -0.00123 -0.00123 -1.04036 D37 1.91548 0.00004 0.00000 0.00367 0.00367 1.91915 D38 -1.48417 -0.00015 0.00000 -0.00117 -0.00118 -1.48534 D39 1.47044 0.00001 0.00000 0.00372 0.00372 1.47416 D40 -2.97027 -0.00012 0.00000 -0.00116 -0.00116 -2.97142 D41 -0.01566 0.00003 0.00000 0.00374 0.00374 -0.01192 D42 0.58760 -0.00004 0.00000 -0.00326 -0.00326 0.58435 D43 -2.74098 0.00012 0.00000 0.00164 0.00164 -2.73933 D44 0.00160 -0.00004 0.00000 -0.00154 -0.00154 0.00006 D45 -2.95639 -0.00019 0.00000 -0.00626 -0.00626 -2.96265 D46 2.96177 0.00011 0.00000 0.00096 0.00096 2.96274 D47 0.00378 -0.00004 0.00000 -0.00376 -0.00376 0.00003 Item Value Threshold Converged? Maximum Force 0.002200 0.000450 NO RMS Force 0.000300 0.000300 NO Maximum Displacement 0.012435 0.001800 NO RMS Displacement 0.003243 0.001200 NO Predicted change in Energy=-7.557484D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270674 -3.257508 -0.811078 2 1 0 2.107094 -3.646488 -1.379080 3 1 0 0.342895 -3.204366 -1.366810 4 6 0 1.268508 -3.316294 0.569408 5 1 0 0.338978 -3.311089 1.124719 6 1 0 2.103310 -3.752154 1.104867 7 6 0 1.741243 -1.417532 1.371172 8 1 0 0.773526 -1.080173 1.013166 9 1 0 1.759188 -1.618751 2.434076 10 6 0 1.747503 -1.297560 -1.447028 11 1 0 1.770279 -1.408130 -2.523049 12 1 0 0.778106 -0.991656 -1.066121 13 6 0 2.905007 -1.150509 0.679697 14 6 0 2.908121 -1.090531 -0.730171 15 1 0 3.862682 -1.150957 1.199541 16 1 0 3.868098 -1.047033 -1.243928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083295 0.000000 3 H 1.082791 1.818796 0.000000 4 C 1.381739 2.146825 2.149007 0.000000 5 H 2.149009 3.083461 2.493817 1.082785 0.000000 6 H 2.146812 2.486196 3.083556 1.083321 1.818736 7 C 2.892951 3.558929 3.555939 2.114616 2.369103 8 H 2.883714 3.753293 3.218994 2.332845 2.275580 9 H 3.668132 4.332771 4.355088 2.568930 2.568155 10 C 2.114993 2.377264 2.369655 2.893223 3.556983 11 H 2.569172 2.536208 2.569197 3.668263 4.356155 12 H 2.332757 2.985345 2.275062 2.884335 3.220618 13 C 3.054979 3.332437 3.869230 2.716784 3.383882 14 C 2.717272 2.756019 3.384375 3.054711 3.869366 15 H 3.898544 3.994877 4.815760 3.437366 4.133794 16 H 3.438047 3.142700 4.134760 3.898153 4.815716 6 7 8 9 10 6 H 0.000000 7 C 2.377493 0.000000 8 H 2.986004 1.085567 0.000000 9 H 2.537051 1.081931 1.811237 0.000000 10 C 3.558624 2.820760 2.654890 3.894390 0.000000 11 H 4.332105 3.894341 3.688616 4.961610 1.081927 12 H 3.753625 2.655071 2.081174 3.688786 1.085541 13 C 2.755367 1.379777 2.158555 2.147090 2.425779 14 C 3.331565 2.425732 2.756052 3.407568 1.379775 15 H 3.141748 2.144999 3.095582 2.483464 3.391136 16 H 3.993619 3.391095 3.830397 4.278092 2.144980 11 12 13 14 15 11 H 0.000000 12 H 1.811215 0.000000 13 C 3.407574 2.756233 0.000000 14 C 2.147083 2.158611 1.411147 0.000000 15 H 4.278080 3.830562 1.089669 2.153747 0.000000 16 H 2.483423 3.095599 2.153737 1.089676 2.445684 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 1.456491 -0.691300 -0.253709 2 1 0 1.292968 -1.243909 -1.170994 3 1 0 1.983754 -1.247058 0.511511 4 6 0 1.456579 0.690439 -0.254269 5 1 0 1.984421 1.246758 0.510137 6 1 0 1.292973 1.242286 -1.172028 7 6 0 -0.379025 1.410379 0.509829 8 1 0 -0.063571 1.040234 1.480364 9 1 0 -0.265175 2.480801 0.401149 10 6 0 -0.380265 -1.410380 0.509470 11 1 0 -0.267078 -2.480809 0.400212 12 1 0 -0.064464 -1.040940 1.480131 13 6 0 -1.259987 0.706081 -0.284938 14 6 0 -1.260565 -0.705066 -0.285127 15 1 0 -1.846104 1.223701 -1.043829 16 1 0 -1.847096 -1.221982 -1.044187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988795 3.8659808 2.4553925 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0444005603 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\dk1814\Desktop\TS\ethenebutadiene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000359 0.000416 -0.007957 Ang= 0.91 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(RPM6) = 0.112860211375 A.U. after 13 cycles NFock= 12 Conv=0.98D-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 0.000000932 -0.000000922 0.000008460 2 1 0.000010848 0.000002070 -0.000013619 3 1 0.000005076 0.000005349 -0.000007245 4 6 -0.000011787 -0.000023719 -0.000000857 5 1 -0.000006879 0.000009939 0.000009148 6 1 0.000008261 0.000005908 0.000009106 7 6 0.000017962 0.000027424 -0.000011201 8 1 0.000006137 -0.000008238 -0.000004191 9 1 -0.000003801 -0.000011686 -0.000004458 10 6 0.000027759 0.000015507 0.000017592 11 1 -0.000003887 -0.000003580 0.000002086 12 1 0.000005455 -0.000001141 0.000011488 13 6 -0.000022915 0.000001646 -0.000027715 14 6 -0.000031955 -0.000008485 0.000011119 15 1 -0.000000096 -0.000003830 -0.000002430 16 1 -0.000001111 -0.000006241 0.000002717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031955 RMS 0.000012245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042632 RMS 0.000007332 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 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 --- -0.05803 0.00218 0.00596 0.00795 0.00971 Eigenvalues --- 0.01430 0.01554 0.01670 0.01761 0.02217 Eigenvalues --- 0.02292 0.02372 0.02425 0.02804 0.04074 Eigenvalues --- 0.04746 0.04965 0.05036 0.05918 0.06122 Eigenvalues --- 0.06562 0.07019 0.08006 0.09002 0.10169 Eigenvalues --- 0.11111 0.11193 0.12522 0.20888 0.23321 Eigenvalues --- 0.23488 0.25818 0.26207 0.26300 0.27425 Eigenvalues --- 0.27550 0.27771 0.28097 0.38522 0.65949 Eigenvalues --- 0.68912 0.76948 Eigenvectors required to have negative eigenvalues: R4 D5 D1 D32 D29 1 -0.46569 -0.24202 0.24109 -0.22723 0.19730 D8 D42 A10 A12 D3 1 -0.18931 0.18780 0.18563 0.18381 0.18338 RFO step: Lambda0=5.191688780D-10 Lambda=-6.76072334D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040111 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04713 0.00001 0.00000 0.00007 0.00007 2.04720 R2 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R3 2.61111 0.00000 0.00000 0.00003 0.00003 2.61114 R4 3.99676 0.00000 0.00000 -0.00048 -0.00048 3.99628 R5 4.49238 0.00000 0.00000 0.00007 0.00007 4.49245 R6 2.04617 0.00001 0.00000 0.00002 0.00002 2.04619 R7 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R8 4.40844 0.00000 0.00000 -0.00010 -0.00010 4.40834 R9 4.30022 0.00000 0.00000 -0.00041 -0.00041 4.29981 R10 4.49281 0.00000 0.00000 -0.00034 -0.00034 4.49247 R11 2.05142 -0.00001 0.00000 -0.00001 -0.00001 2.05141 R12 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04453 R13 2.60740 -0.00002 0.00000 -0.00003 -0.00003 2.60737 R14 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R15 2.05137 0.00000 0.00000 0.00003 0.00003 2.05141 R16 2.60740 -0.00004 0.00000 -0.00001 -0.00001 2.60739 R17 2.66668 -0.00004 0.00000 -0.00012 -0.00012 2.66656 R18 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R19 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 A1 1.99335 0.00000 0.00000 -0.00011 -0.00011 1.99324 A2 2.10573 0.00001 0.00000 0.00003 0.00003 2.10576 A3 2.11008 0.00000 0.00000 0.00005 0.00005 2.11013 A4 1.56417 0.00000 0.00000 -0.00017 -0.00017 1.56400 A5 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A6 2.11009 0.00000 0.00000 0.00005 0.00005 2.11014 A7 2.10567 0.00000 0.00000 0.00007 0.00007 2.10575 A8 1.72096 -0.00001 0.00000 0.00015 0.00015 1.72111 A9 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 A10 2.04332 0.00000 0.00000 -0.00038 -0.00038 2.04294 A11 1.09610 0.00000 0.00000 0.00029 0.00029 1.09638 A12 1.98666 0.00000 0.00000 -0.00020 -0.00020 1.98646 A13 1.49561 -0.00001 0.00000 -0.00039 -0.00039 1.49522 A14 1.57625 0.00000 0.00000 0.00024 0.00024 1.57649 A15 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A16 2.12523 0.00000 0.00000 -0.00003 -0.00003 2.12520 A17 2.11103 0.00000 0.00000 0.00012 0.00012 2.11115 A18 1.13261 0.00000 0.00000 0.00019 0.00019 1.13280 A19 1.41962 0.00000 0.00000 0.00037 0.00037 1.41999 A20 1.78144 0.00000 0.00000 -0.00013 -0.00013 1.78131 A21 1.52508 0.00000 0.00000 0.00033 0.00033 1.52541 A22 1.74413 0.00000 0.00000 -0.00013 -0.00013 1.74400 A23 1.49499 -0.00001 0.00000 0.00017 0.00017 1.49516 A24 1.98612 0.00000 0.00000 0.00043 0.00043 1.98656 A25 1.57697 0.00000 0.00000 -0.00046 -0.00046 1.57651 A26 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 A27 2.11103 0.00000 0.00000 0.00010 0.00010 2.11113 A28 2.12537 -0.00001 0.00000 -0.00017 -0.00017 2.12520 A29 2.10689 0.00000 0.00000 -0.00005 -0.00005 2.10684 A30 2.09684 0.00000 0.00000 0.00001 0.00001 2.09685 A31 2.06543 0.00000 0.00000 0.00003 0.00003 2.06546 A32 2.10696 0.00000 0.00000 -0.00010 -0.00010 2.10686 A33 2.09680 0.00000 0.00000 0.00004 0.00004 2.09683 A34 2.06541 0.00000 0.00000 0.00005 0.00005 2.06546 D1 -2.71376 -0.00001 0.00000 -0.00055 -0.00055 -2.71431 D2 0.00016 0.00000 0.00000 -0.00012 -0.00012 0.00004 D3 2.24569 0.00000 0.00000 -0.00045 -0.00045 2.24525 D4 0.00067 0.00000 0.00000 -0.00066 -0.00066 0.00001 D5 2.71459 0.00001 0.00000 -0.00024 -0.00024 2.71435 D6 -1.32306 0.00000 0.00000 -0.00056 -0.00056 -1.32362 D7 1.78129 -0.00001 0.00000 -0.00087 -0.00087 1.78042 D8 -1.78798 0.00000 0.00000 -0.00044 -0.00044 -1.78842 D9 0.45756 0.00000 0.00000 -0.00077 -0.00077 0.45679 D10 -1.05066 0.00000 0.00000 0.00092 0.00092 -1.04974 D11 0.92749 0.00001 0.00000 0.00103 0.00103 0.92852 D12 3.05351 0.00000 0.00000 0.00091 0.00091 3.05442 D13 3.08688 0.00000 0.00000 0.00094 0.00094 3.08782 D14 -1.21815 0.00001 0.00000 0.00105 0.00105 -1.21710 D15 0.90787 0.00000 0.00000 0.00093 0.00093 0.90880 D16 1.97843 -0.00001 0.00000 -0.00031 -0.00031 1.97812 D17 -1.56400 0.00000 0.00000 0.00010 0.00010 -1.56390 D18 -0.11382 0.00000 0.00000 -0.00023 -0.00023 -0.11404 D19 -2.03992 0.00000 0.00000 0.00053 0.00053 -2.03939 D20 0.24681 0.00000 0.00000 0.00050 0.00050 0.24731 D21 0.23985 0.00000 0.00000 0.00051 0.00051 0.24037 D22 2.22379 0.00000 0.00000 0.00036 0.00036 2.22415 D23 -1.94714 0.00000 0.00000 0.00048 0.00048 -1.94666 D24 -0.10857 0.00000 0.00000 -0.00024 -0.00024 -0.10881 D25 0.28725 0.00000 0.00000 -0.00038 -0.00038 0.28687 D26 -1.78087 0.00001 0.00000 0.00030 0.00030 -1.78057 D27 -1.38506 0.00001 0.00000 0.00016 0.00016 -1.38489 D28 1.74652 0.00000 0.00000 -0.00009 -0.00009 1.74643 D29 2.14233 0.00000 0.00000 -0.00023 -0.00023 2.14210 D30 1.48544 0.00001 0.00000 0.00009 0.00009 1.48552 D31 -1.47403 0.00001 0.00000 0.00013 0.00013 -1.47390 D32 -0.58436 0.00001 0.00000 0.00017 0.00017 -0.58419 D33 2.73936 0.00000 0.00000 0.00021 0.00021 2.73957 D34 2.97182 0.00000 0.00000 -0.00024 -0.00024 2.97158 D35 0.01235 0.00000 0.00000 -0.00019 -0.00019 0.01216 D36 -1.04036 -0.00001 0.00000 -0.00036 -0.00036 -1.04072 D37 1.91915 0.00000 0.00000 -0.00046 -0.00046 1.91869 D38 -1.48534 -0.00001 0.00000 -0.00023 -0.00023 -1.48558 D39 1.47416 -0.00001 0.00000 -0.00033 -0.00033 1.47383 D40 -2.97142 0.00000 0.00000 -0.00015 -0.00015 -2.97157 D41 -0.01192 0.00000 0.00000 -0.00025 -0.00025 -0.01216 D42 0.58435 -0.00001 0.00000 -0.00008 -0.00008 0.58426 D43 -2.73933 0.00000 0.00000 -0.00018 -0.00018 -2.73951 D44 0.00006 0.00000 0.00000 -0.00003 -0.00003 0.00003 D45 -2.96265 0.00000 0.00000 0.00006 0.00006 -2.96259 D46 2.96274 0.00000 0.00000 -0.00008 -0.00008 2.96266 D47 0.00003 0.00000 0.00000 0.00002 0.00002 0.00004 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001475 0.001800 YES RMS Displacement 0.000401 0.001200 YES Predicted change in Energy=-3.354641D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,10) 2.115 -DE/DX = 0.0 ! ! R5 R(2,10) 2.3773 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R8 R(4,8) 2.3328 -DE/DX = 0.0 ! ! R9 R(5,8) 2.2756 -DE/DX = 0.0 ! ! R10 R(6,7) 2.3775 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,13) 1.3798 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0819 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0855 -DE/DX = 0.0 ! ! R16 R(10,14) 1.3798 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4111 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0897 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2104 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6496 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.8986 -DE/DX = 0.0 ! ! A4 A(3,1,10) 89.6202 -DE/DX = 0.0 ! ! A5 A(4,1,10) 109.8887 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.8992 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.6463 -DE/DX = 0.0 ! ! A8 A(1,4,8) 98.6038 -DE/DX = 0.0 ! ! A9 A(5,4,6) 114.2029 -DE/DX = 0.0 ! ! A10 A(6,4,8) 117.0739 -DE/DX = 0.0 ! ! A11 A(4,6,7) 62.8017 -DE/DX = 0.0 ! ! A12 A(6,7,8) 113.8272 -DE/DX = 0.0 ! ! A13 A(6,7,9) 85.6923 -DE/DX = 0.0 ! ! A14 A(6,7,13) 90.3125 -DE/DX = 0.0 ! ! A15 A(8,7,9) 113.3639 -DE/DX = 0.0 ! ! A16 A(8,7,13) 121.7668 -DE/DX = 0.0 ! ! A17 A(9,7,13) 120.9533 -DE/DX = 0.0 ! ! A18 A(4,8,7) 64.894 -DE/DX = 0.0 ! ! A19 A(5,8,7) 81.3381 -DE/DX = 0.0 ! ! A20 A(1,10,11) 102.0688 -DE/DX = 0.0 ! ! A21 A(1,10,12) 87.3808 -DE/DX = 0.0 ! ! A22 A(1,10,14) 99.9313 -DE/DX = 0.0 ! ! A23 A(2,10,11) 85.6564 -DE/DX = 0.0 ! ! A24 A(2,10,12) 113.7965 -DE/DX = 0.0 ! ! A25 A(2,10,14) 90.3535 -DE/DX = 0.0 ! ! A26 A(11,10,12) 113.3643 -DE/DX = 0.0 ! ! A27 A(11,10,14) 120.9532 -DE/DX = 0.0 ! ! A28 A(12,10,14) 121.7746 -DE/DX = 0.0 ! ! A29 A(7,13,14) 120.716 -DE/DX = 0.0 ! ! A30 A(7,13,15) 120.14 -DE/DX = 0.0 ! ! A31 A(14,13,15) 118.3406 -DE/DX = 0.0 ! ! A32 A(10,14,13) 120.7199 -DE/DX = 0.0 ! ! A33 A(10,14,16) 120.1377 -DE/DX = 0.0 ! ! A34 A(13,14,16) 118.3392 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.4869 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.009 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) 128.6688 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0385 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.5345 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -75.8057 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) 102.0605 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) -102.4435 -DE/DX = 0.0 ! ! D9 D(10,1,4,8) 26.2163 -DE/DX = 0.0 ! ! D10 D(3,1,10,11) -60.1986 -DE/DX = 0.0 ! ! D11 D(3,1,10,12) 53.1411 -DE/DX = 0.0 ! ! D12 D(3,1,10,14) 174.9535 -DE/DX = 0.0 ! ! D13 D(4,1,10,11) 176.8652 -DE/DX = 0.0 ! ! D14 D(4,1,10,12) -69.7951 -DE/DX = 0.0 ! ! D15 D(4,1,10,14) 52.0172 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 113.3557 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) -89.6105 -DE/DX = 0.0 ! ! D18 D(8,4,6,7) -6.5211 -DE/DX = 0.0 ! ! D19 D(1,4,8,7) -116.879 -DE/DX = 0.0 ! ! D20 D(6,4,8,7) 14.1409 -DE/DX = 0.0 ! ! D21 D(4,6,7,8) 13.7426 -DE/DX = 0.0 ! ! D22 D(4,6,7,9) 127.4136 -DE/DX = 0.0 ! ! D23 D(4,6,7,13) -111.5627 -DE/DX = 0.0 ! ! D24 D(6,7,8,4) -6.2206 -DE/DX = 0.0 ! ! D25 D(6,7,8,5) 16.458 -DE/DX = 0.0 ! ! D26 D(9,7,8,4) -102.0364 -DE/DX = 0.0 ! ! D27 D(9,7,8,5) -79.3578 -DE/DX = 0.0 ! ! D28 D(13,7,8,4) 100.068 -DE/DX = 0.0 ! ! D29 D(13,7,8,5) 122.7466 -DE/DX = 0.0 ! ! D30 D(6,7,13,14) 85.1092 -DE/DX = 0.0 ! ! D31 D(6,7,13,15) -84.4559 -DE/DX = 0.0 ! ! D32 D(8,7,13,14) -33.4812 -DE/DX = 0.0 ! ! D33 D(8,7,13,15) 156.9536 -DE/DX = 0.0 ! ! D34 D(9,7,13,14) 170.2725 -DE/DX = 0.0 ! ! D35 D(9,7,13,15) 0.7074 -DE/DX = 0.0 ! ! D36 D(1,10,14,13) -59.6081 -DE/DX = 0.0 ! ! D37 D(1,10,14,16) 109.9592 -DE/DX = 0.0 ! ! D38 D(2,10,14,13) -85.1038 -DE/DX = 0.0 ! ! D39 D(2,10,14,16) 84.4634 -DE/DX = 0.0 ! ! D40 D(11,10,14,13) -170.2499 -DE/DX = 0.0 ! ! D41 D(11,10,14,16) -0.6827 -DE/DX = 0.0 ! ! D42 D(12,10,14,13) 33.4806 -DE/DX = 0.0 ! ! D43 D(12,10,14,16) -156.9522 -DE/DX = 0.0 ! ! D44 D(7,13,14,10) 0.0034 -DE/DX = 0.0 ! ! D45 D(7,13,14,16) -169.7475 -DE/DX = 0.0 ! ! D46 D(15,13,14,10) 169.7525 -DE/DX = 0.0 ! ! D47 D(15,13,14,16) 0.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270674 -3.257508 -0.811078 2 1 0 2.107094 -3.646488 -1.379080 3 1 0 0.342895 -3.204366 -1.366810 4 6 0 1.268508 -3.316294 0.569408 5 1 0 0.338978 -3.311089 1.124719 6 1 0 2.103310 -3.752154 1.104867 7 6 0 1.741243 -1.417532 1.371172 8 1 0 0.773526 -1.080173 1.013166 9 1 0 1.759188 -1.618751 2.434076 10 6 0 1.747503 -1.297560 -1.447028 11 1 0 1.770279 -1.408130 -2.523049 12 1 0 0.778106 -0.991656 -1.066121 13 6 0 2.905007 -1.150509 0.679697 14 6 0 2.908121 -1.090531 -0.730171 15 1 0 3.862682 -1.150957 1.199541 16 1 0 3.868098 -1.047033 -1.243928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083295 0.000000 3 H 1.082791 1.818796 0.000000 4 C 1.381739 2.146825 2.149007 0.000000 5 H 2.149009 3.083461 2.493817 1.082785 0.000000 6 H 2.146812 2.486196 3.083556 1.083321 1.818736 7 C 2.892951 3.558929 3.555939 2.114616 2.369103 8 H 2.883714 3.753293 3.218994 2.332845 2.275580 9 H 3.668132 4.332771 4.355088 2.568930 2.568155 10 C 2.114993 2.377264 2.369655 2.893223 3.556983 11 H 2.569172 2.536208 2.569197 3.668263 4.356155 12 H 2.332757 2.985345 2.275062 2.884335 3.220618 13 C 3.054979 3.332437 3.869230 2.716784 3.383882 14 C 2.717272 2.756019 3.384375 3.054711 3.869366 15 H 3.898544 3.994877 4.815760 3.437366 4.133794 16 H 3.438047 3.142700 4.134760 3.898153 4.815716 6 7 8 9 10 6 H 0.000000 7 C 2.377493 0.000000 8 H 2.986004 1.085567 0.000000 9 H 2.537051 1.081931 1.811237 0.000000 10 C 3.558624 2.820760 2.654890 3.894390 0.000000 11 H 4.332105 3.894341 3.688616 4.961610 1.081927 12 H 3.753625 2.655071 2.081174 3.688786 1.085541 13 C 2.755367 1.379777 2.158555 2.147090 2.425779 14 C 3.331565 2.425732 2.756052 3.407568 1.379775 15 H 3.141748 2.144999 3.095582 2.483464 3.391136 16 H 3.993619 3.391095 3.830397 4.278092 2.144980 11 12 13 14 15 11 H 0.000000 12 H 1.811215 0.000000 13 C 3.407574 2.756233 0.000000 14 C 2.147083 2.158611 1.411147 0.000000 15 H 4.278080 3.830562 1.089669 2.153747 0.000000 16 H 2.483423 3.095599 2.153737 1.089676 2.445684 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 1.456491 -0.691300 -0.253709 2 1 0 1.292968 -1.243909 -1.170994 3 1 0 1.983754 -1.247058 0.511511 4 6 0 1.456579 0.690439 -0.254269 5 1 0 1.984421 1.246758 0.510137 6 1 0 1.292973 1.242286 -1.172028 7 6 0 -0.379025 1.410379 0.509829 8 1 0 -0.063571 1.040234 1.480364 9 1 0 -0.265175 2.480801 0.401149 10 6 0 -0.380265 -1.410380 0.509470 11 1 0 -0.267078 -2.480809 0.400212 12 1 0 -0.064464 -1.040940 1.480131 13 6 0 -1.259987 0.706081 -0.284938 14 6 0 -1.260565 -0.705066 -0.285127 15 1 0 -1.846104 1.223701 -1.043829 16 1 0 -1.847096 -1.221982 -1.044187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988795 3.8659808 2.4553925 ********************************************************************** 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 -- -1.05762 -0.95268 -0.92622 -0.80595 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61925 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22902 0.23497 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280378 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856137 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862557 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280276 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856155 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 4.268416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850793 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865346 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.268464 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865343 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850793 13 C 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.153902 0.000000 0.000000 0.000000 14 C 0.000000 4.153886 0.000000 0.000000 15 H 0.000000 0.000000 0.862500 0.000000 16 H 0.000000 0.000000 0.000000 0.862503 Mulliken charges: 1 1 C -0.280378 2 H 0.143863 3 H 0.137443 4 C -0.280276 5 H 0.137451 6 H 0.143845 7 C -0.268416 8 H 0.149207 9 H 0.134654 10 C -0.268464 11 H 0.134657 12 H 0.149207 13 C -0.153902 14 C -0.153886 15 H 0.137500 16 H 0.137497 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000928 4 C 0.001020 7 C 0.015444 10 C 0.015400 13 C -0.016403 14 C -0.016389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5315 Y= 0.0002 Z= 0.1478 Tot= 0.5516 N-N= 1.440444005603D+02 E-N=-2.461389746511D+02 KE=-2.102698685246D+01 1|1| IMPERIAL COLLEGE-CHWS-101|FTS|RPM6|ZDO|C6H10|DK1814|27-Jan-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,1.2706742153,-3.2575079372,-0.811 0782842|H,2.1070937367,-3.6464875125,-1.3790796023|H,0.3428953385,-3.2 043659131,-1.3668104706|C,1.268508376,-3.3162939496,0.5694081911|H,0.3 389781037,-3.3110891333,1.1247186151|H,2.103309995,-3.752154492,1.1048 667669|C,1.7412432162,-1.4175316339,1.3711722755|H,0.773526334,-1.0801 732167,1.0131655547|H,1.7591878493,-1.6187509759,2.4340757939|C,1.7475 029019,-1.2975598894,-1.4470284506|H,1.7702791016,-1.4081304276,-2.523 0493451|H,0.7781059019,-0.9916559223,-1.0661205081|C,2.9050071424,-1.1 505091735,0.6796971899|C,2.9081209171,-1.0905305921,-0.7301710015|H,3. 8626820344,-1.1509574848,1.1995408924|H,3.8680980461,-1.0470329262,-1. 2439276672||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=9.809 e-009|RMSF=1.224e-005|Dipole=-0.1708603,-0.1336971,-0.0058855|PG=C01 [ X(C6H10)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 27 13:07:27 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/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=3900000,70=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\dk1814\Desktop\TS\ethenebutadiene1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2706742153,-3.2575079372,-0.8110782842 H,0,2.1070937367,-3.6464875125,-1.3790796023 H,0,0.3428953385,-3.2043659131,-1.3668104706 C,0,1.268508376,-3.3162939496,0.5694081911 H,0,0.3389781037,-3.3110891333,1.1247186151 H,0,2.103309995,-3.752154492,1.1048667669 C,0,1.7412432162,-1.4175316339,1.3711722755 H,0,0.773526334,-1.0801732167,1.0131655547 H,0,1.7591878493,-1.6187509759,2.4340757939 C,0,1.7475029019,-1.2975598894,-1.4470284506 H,0,1.7702791016,-1.4081304276,-2.5230493451 H,0,0.7781059019,-0.9916559223,-1.0661205081 C,0,2.9050071424,-1.1505091735,0.6796971899 C,0,2.9081209171,-1.0905305921,-0.7301710015 H,0,3.8626820344,-1.1509574848,1.1995408924 H,0,3.8680980461,-1.0470329262,-1.2439276672 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0828 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3817 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.115 calculate D2E/DX2 analytically ! ! R5 R(2,10) 2.3773 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0833 calculate D2E/DX2 analytically ! ! R8 R(4,8) 2.3328 calculate D2E/DX2 analytically ! ! R9 R(5,8) 2.2756 calculate D2E/DX2 analytically ! ! R10 R(6,7) 2.3775 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.3798 calculate D2E/DX2 analytically ! ! R14 R(10,11) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(10,12) 1.0855 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.3798 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.4111 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.2104 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6496 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.8986 calculate D2E/DX2 analytically ! ! A4 A(3,1,10) 89.6202 calculate D2E/DX2 analytically ! ! A5 A(4,1,10) 109.8887 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.8992 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.6463 calculate D2E/DX2 analytically ! ! A8 A(1,4,8) 98.6038 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 114.2029 calculate D2E/DX2 analytically ! ! A10 A(6,4,8) 117.0739 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 62.8017 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 113.8272 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 85.6923 calculate D2E/DX2 analytically ! ! A14 A(6,7,13) 90.3125 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 113.3639 calculate D2E/DX2 analytically ! ! A16 A(8,7,13) 121.7668 calculate D2E/DX2 analytically ! ! A17 A(9,7,13) 120.9533 calculate D2E/DX2 analytically ! ! A18 A(4,8,7) 64.894 calculate D2E/DX2 analytically ! ! A19 A(5,8,7) 81.3381 calculate D2E/DX2 analytically ! ! A20 A(1,10,11) 102.0688 calculate D2E/DX2 analytically ! ! A21 A(1,10,12) 87.3808 calculate D2E/DX2 analytically ! ! A22 A(1,10,14) 99.9313 calculate D2E/DX2 analytically ! ! A23 A(2,10,11) 85.6564 calculate D2E/DX2 analytically ! ! A24 A(2,10,12) 113.7965 calculate D2E/DX2 analytically ! ! A25 A(2,10,14) 90.3535 calculate D2E/DX2 analytically ! ! A26 A(11,10,12) 113.3643 calculate D2E/DX2 analytically ! ! A27 A(11,10,14) 120.9532 calculate D2E/DX2 analytically ! ! A28 A(12,10,14) 121.7746 calculate D2E/DX2 analytically ! ! A29 A(7,13,14) 120.716 calculate D2E/DX2 analytically ! ! A30 A(7,13,15) 120.14 calculate D2E/DX2 analytically ! ! A31 A(14,13,15) 118.3406 calculate D2E/DX2 analytically ! ! A32 A(10,14,13) 120.7199 calculate D2E/DX2 analytically ! ! A33 A(10,14,16) 120.1377 calculate D2E/DX2 analytically ! ! A34 A(13,14,16) 118.3392 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.4869 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.009 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,8) 128.6688 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0385 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 155.5345 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,8) -75.8057 calculate D2E/DX2 analytically ! ! D7 D(10,1,4,5) 102.0605 calculate D2E/DX2 analytically ! ! D8 D(10,1,4,6) -102.4435 calculate D2E/DX2 analytically ! ! D9 D(10,1,4,8) 26.2163 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,11) -60.1986 calculate D2E/DX2 analytically ! ! D11 D(3,1,10,12) 53.1411 calculate D2E/DX2 analytically ! ! D12 D(3,1,10,14) 174.9535 calculate D2E/DX2 analytically ! ! D13 D(4,1,10,11) 176.8652 calculate D2E/DX2 analytically ! ! D14 D(4,1,10,12) -69.7951 calculate D2E/DX2 analytically ! ! D15 D(4,1,10,14) 52.0172 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 113.3557 calculate D2E/DX2 analytically ! ! D17 D(5,4,6,7) -89.6105 calculate D2E/DX2 analytically ! ! D18 D(8,4,6,7) -6.5211 calculate D2E/DX2 analytically ! ! D19 D(1,4,8,7) -116.879 calculate D2E/DX2 analytically ! ! D20 D(6,4,8,7) 14.1409 calculate D2E/DX2 analytically ! ! D21 D(4,6,7,8) 13.7426 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,9) 127.4136 calculate D2E/DX2 analytically ! ! D23 D(4,6,7,13) -111.5627 calculate D2E/DX2 analytically ! ! D24 D(6,7,8,4) -6.2206 calculate D2E/DX2 analytically ! ! D25 D(6,7,8,5) 16.458 calculate D2E/DX2 analytically ! ! D26 D(9,7,8,4) -102.0364 calculate D2E/DX2 analytically ! ! D27 D(9,7,8,5) -79.3578 calculate D2E/DX2 analytically ! ! D28 D(13,7,8,4) 100.068 calculate D2E/DX2 analytically ! ! D29 D(13,7,8,5) 122.7466 calculate D2E/DX2 analytically ! ! D30 D(6,7,13,14) 85.1092 calculate D2E/DX2 analytically ! ! D31 D(6,7,13,15) -84.4559 calculate D2E/DX2 analytically ! ! D32 D(8,7,13,14) -33.4812 calculate D2E/DX2 analytically ! ! D33 D(8,7,13,15) 156.9536 calculate D2E/DX2 analytically ! ! D34 D(9,7,13,14) 170.2725 calculate D2E/DX2 analytically ! ! D35 D(9,7,13,15) 0.7074 calculate D2E/DX2 analytically ! ! D36 D(1,10,14,13) -59.6081 calculate D2E/DX2 analytically ! ! D37 D(1,10,14,16) 109.9592 calculate D2E/DX2 analytically ! ! D38 D(2,10,14,13) -85.1038 calculate D2E/DX2 analytically ! ! D39 D(2,10,14,16) 84.4634 calculate D2E/DX2 analytically ! ! D40 D(11,10,14,13) -170.2499 calculate D2E/DX2 analytically ! ! D41 D(11,10,14,16) -0.6827 calculate D2E/DX2 analytically ! ! D42 D(12,10,14,13) 33.4806 calculate D2E/DX2 analytically ! ! D43 D(12,10,14,16) -156.9522 calculate D2E/DX2 analytically ! ! D44 D(7,13,14,10) 0.0034 calculate D2E/DX2 analytically ! ! D45 D(7,13,14,16) -169.7475 calculate D2E/DX2 analytically ! ! D46 D(15,13,14,10) 169.7525 calculate D2E/DX2 analytically ! ! D47 D(15,13,14,16) 0.0015 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270674 -3.257508 -0.811078 2 1 0 2.107094 -3.646488 -1.379080 3 1 0 0.342895 -3.204366 -1.366810 4 6 0 1.268508 -3.316294 0.569408 5 1 0 0.338978 -3.311089 1.124719 6 1 0 2.103310 -3.752154 1.104867 7 6 0 1.741243 -1.417532 1.371172 8 1 0 0.773526 -1.080173 1.013166 9 1 0 1.759188 -1.618751 2.434076 10 6 0 1.747503 -1.297560 -1.447028 11 1 0 1.770279 -1.408130 -2.523049 12 1 0 0.778106 -0.991656 -1.066121 13 6 0 2.905007 -1.150509 0.679697 14 6 0 2.908121 -1.090531 -0.730171 15 1 0 3.862682 -1.150957 1.199541 16 1 0 3.868098 -1.047033 -1.243928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083295 0.000000 3 H 1.082791 1.818796 0.000000 4 C 1.381739 2.146825 2.149007 0.000000 5 H 2.149009 3.083461 2.493817 1.082785 0.000000 6 H 2.146812 2.486196 3.083556 1.083321 1.818736 7 C 2.892951 3.558929 3.555939 2.114616 2.369103 8 H 2.883714 3.753293 3.218994 2.332845 2.275580 9 H 3.668132 4.332771 4.355088 2.568930 2.568155 10 C 2.114993 2.377264 2.369655 2.893223 3.556983 11 H 2.569172 2.536208 2.569197 3.668263 4.356155 12 H 2.332757 2.985345 2.275062 2.884335 3.220618 13 C 3.054979 3.332437 3.869230 2.716784 3.383882 14 C 2.717272 2.756019 3.384375 3.054711 3.869366 15 H 3.898544 3.994877 4.815760 3.437366 4.133794 16 H 3.438047 3.142700 4.134760 3.898153 4.815716 6 7 8 9 10 6 H 0.000000 7 C 2.377493 0.000000 8 H 2.986004 1.085567 0.000000 9 H 2.537051 1.081931 1.811237 0.000000 10 C 3.558624 2.820760 2.654890 3.894390 0.000000 11 H 4.332105 3.894341 3.688616 4.961610 1.081927 12 H 3.753625 2.655071 2.081174 3.688786 1.085541 13 C 2.755367 1.379777 2.158555 2.147090 2.425779 14 C 3.331565 2.425732 2.756052 3.407568 1.379775 15 H 3.141748 2.144999 3.095582 2.483464 3.391136 16 H 3.993619 3.391095 3.830397 4.278092 2.144980 11 12 13 14 15 11 H 0.000000 12 H 1.811215 0.000000 13 C 3.407574 2.756233 0.000000 14 C 2.147083 2.158611 1.411147 0.000000 15 H 4.278080 3.830562 1.089669 2.153747 0.000000 16 H 2.483423 3.095599 2.153737 1.089676 2.445684 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 1.456491 -0.691300 -0.253709 2 1 0 1.292968 -1.243909 -1.170994 3 1 0 1.983754 -1.247058 0.511511 4 6 0 1.456579 0.690439 -0.254269 5 1 0 1.984421 1.246758 0.510137 6 1 0 1.292973 1.242286 -1.172028 7 6 0 -0.379025 1.410379 0.509829 8 1 0 -0.063571 1.040234 1.480364 9 1 0 -0.265175 2.480801 0.401149 10 6 0 -0.380265 -1.410380 0.509470 11 1 0 -0.267078 -2.480809 0.400212 12 1 0 -0.064464 -1.040940 1.480131 13 6 0 -1.259987 0.706081 -0.284938 14 6 0 -1.260565 -0.705066 -0.285127 15 1 0 -1.846104 1.223701 -1.043829 16 1 0 -1.847096 -1.221982 -1.044187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988795 3.8659808 2.4553925 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0444005603 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\dk1814\Desktop\TS\ethenebutadiene1.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(RPM6) = 0.112860211375 A.U. after 2 cycles NFock= 1 Conv=0.81D-09 -V/T= 1.0054 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=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.01D-08 Max=2.78D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.31D-09 Max=9.96D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05762 -0.95268 -0.92622 -0.80595 -0.75184 Alpha occ. eigenvalues -- -0.65650 -0.61925 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44021 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22902 0.23497 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24927 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280378 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856137 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862557 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280276 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856155 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 4.268416 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850793 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865346 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.268464 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865343 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850793 13 C 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 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.153902 0.000000 0.000000 0.000000 14 C 0.000000 4.153886 0.000000 0.000000 15 H 0.000000 0.000000 0.862500 0.000000 16 H 0.000000 0.000000 0.000000 0.862503 Mulliken charges: 1 1 C -0.280378 2 H 0.143863 3 H 0.137443 4 C -0.280276 5 H 0.137451 6 H 0.143845 7 C -0.268416 8 H 0.149207 9 H 0.134654 10 C -0.268464 11 H 0.134657 12 H 0.149207 13 C -0.153902 14 C -0.153886 15 H 0.137500 16 H 0.137497 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000928 4 C 0.001020 7 C 0.015444 10 C 0.015400 13 C -0.016403 14 C -0.016389 APT charges: 1 1 C -0.303840 2 H 0.135737 3 H 0.150684 4 C -0.303662 5 H 0.150708 6 H 0.135674 7 C -0.219724 8 H 0.122232 9 H 0.154936 10 C -0.219810 11 H 0.154920 12 H 0.122247 13 C -0.194432 14 C -0.194286 15 H 0.154285 16 H 0.154255 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017419 4 C -0.017280 7 C 0.057444 10 C 0.057358 13 C -0.040147 14 C -0.040031 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5315 Y= 0.0002 Z= 0.1478 Tot= 0.5516 N-N= 1.440444005603D+02 E-N=-2.461389746519D+02 KE=-2.102698685219D+01 Exact polarizability: 62.762 -0.001 67.161 6.718 -0.004 33.556 Approx polarizability: 52.478 -0.003 60.154 7.646 -0.006 24.969 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 --- -948.6186 -1.0972 -0.2048 -0.0136 0.1227 3.8255 Low frequencies --- 5.3605 144.9510 200.4911 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5137577 4.9033006 3.6317178 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 -- -948.6186 144.9509 200.4911 Red. masses -- 6.8302 2.0452 4.7271 Frc consts -- 3.6213 0.0253 0.1120 IR Inten -- 15.7322 0.5768 2.1973 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.14 -0.12 0.07 0.04 0.16 0.02 0.21 -0.09 2 1 -0.19 -0.05 0.08 0.20 -0.21 0.30 -0.17 0.30 -0.09 3 1 -0.19 -0.05 0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 4 6 0.31 -0.14 -0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 5 1 -0.19 0.05 0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 6 1 -0.19 0.05 0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 7 6 -0.33 0.09 0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 8 1 0.25 -0.07 -0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 9 1 -0.10 0.06 0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 10 6 -0.33 -0.09 0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 11 1 -0.10 -0.06 0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 12 1 0.25 0.07 -0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 13 6 0.03 0.11 0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 14 6 0.03 -0.11 0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 15 1 0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 16 1 0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 4 5 6 A A A Frequencies -- 272.3033 355.0114 406.8607 Red. masses -- 2.6562 2.7490 2.0298 Frc consts -- 0.1160 0.2041 0.1980 IR Inten -- 0.4117 0.6345 1.2583 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.07 -0.11 0.00 0.00 0.11 -0.03 -0.02 2 1 0.20 0.00 0.06 -0.09 0.01 -0.01 0.18 -0.06 -0.01 3 1 0.03 0.01 0.13 -0.09 0.01 -0.01 0.17 0.03 -0.01 4 6 0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 -0.03 0.02 5 1 0.03 -0.01 0.13 -0.09 -0.01 -0.01 -0.17 0.03 0.01 6 1 0.20 0.00 0.06 -0.09 -0.01 -0.01 -0.18 -0.06 0.01 7 6 0.03 0.07 -0.16 -0.02 0.22 -0.01 -0.05 0.01 0.06 8 1 0.12 0.22 -0.14 -0.02 0.47 0.07 -0.29 -0.02 0.13 9 1 0.03 0.06 -0.35 -0.09 0.21 -0.26 0.06 0.00 0.09 10 6 0.03 -0.07 -0.16 -0.02 -0.22 -0.01 0.05 0.01 -0.06 11 1 0.03 -0.06 -0.35 -0.09 -0.21 -0.26 -0.06 0.00 -0.09 12 1 0.12 -0.22 -0.14 -0.02 -0.47 0.07 0.29 -0.02 -0.13 13 6 -0.14 0.00 0.09 0.13 0.00 0.04 0.11 0.03 -0.12 14 6 -0.14 0.00 0.09 0.13 0.00 0.04 -0.11 0.03 0.12 15 1 -0.33 -0.04 0.21 0.19 -0.11 -0.10 0.39 -0.01 -0.36 16 1 -0.33 0.04 0.21 0.19 0.11 -0.10 -0.39 -0.01 0.36 7 8 9 A A A Frequencies -- 467.4035 592.3990 661.8645 Red. masses -- 3.6295 2.3564 1.0869 Frc consts -- 0.4672 0.4872 0.2805 IR Inten -- 3.5571 3.2317 5.9917 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 2 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 3 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 4 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 5 1 -0.29 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 6 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.07 -0.08 7 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 8 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 9 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 10 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 11 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 12 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 13 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 14 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 15 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 16 1 0.25 0.07 -0.22 -0.22 -0.05 -0.08 0.03 0.00 -0.01 10 11 12 A A A Frequencies -- 712.8916 796.7435 863.1218 Red. masses -- 1.1618 1.2234 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7736 0.0022 9.0559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.02 0.02 -0.01 -0.01 0.01 0.00 0.03 2 1 0.01 -0.02 0.02 0.03 0.02 -0.03 0.04 0.42 -0.26 3 1 -0.04 0.01 0.04 0.06 -0.02 -0.04 -0.22 -0.42 -0.16 4 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 0.01 0.00 0.03 5 1 -0.04 -0.01 0.04 -0.06 -0.02 0.04 -0.22 0.42 -0.16 6 1 0.01 0.02 0.02 -0.03 0.02 0.03 0.04 -0.42 -0.26 7 6 0.00 0.04 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 8 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 -0.02 -0.01 0.01 9 1 -0.32 0.10 0.31 -0.41 0.11 0.33 0.00 0.00 0.00 10 6 0.01 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 11 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 0.01 12 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 -0.02 0.01 0.01 13 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 0.01 0.00 0.00 14 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 0.01 0.00 0.00 15 1 -0.28 0.02 0.24 -0.05 -0.01 0.06 -0.03 0.00 0.03 16 1 -0.28 -0.02 0.24 0.05 -0.01 -0.06 -0.03 0.00 0.03 13 14 15 A A A Frequencies -- 897.9306 924.2048 926.9642 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6031 0.5705 0.5398 IR Inten -- 8.8811 26.7912 0.8779 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 -0.01 0.00 -0.05 2 1 0.24 -0.01 -0.07 0.10 0.02 -0.03 0.46 0.02 -0.13 3 1 0.21 0.03 -0.10 0.07 -0.02 -0.04 -0.45 -0.02 0.25 4 6 0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 0.05 5 1 0.21 -0.03 -0.10 0.07 0.02 -0.05 0.45 -0.02 -0.25 6 1 0.23 0.01 -0.07 0.09 -0.02 -0.03 -0.46 0.02 0.13 7 6 -0.03 -0.01 0.05 0.01 -0.04 -0.01 0.00 0.00 0.00 8 1 -0.27 0.26 0.21 0.27 0.11 -0.05 0.04 0.01 -0.02 9 1 -0.32 0.02 -0.06 -0.45 0.03 0.03 -0.01 0.00 -0.02 10 6 -0.03 0.01 0.05 0.01 0.04 -0.01 0.00 0.00 0.00 11 1 -0.32 -0.02 -0.06 -0.45 -0.03 0.03 0.01 0.00 0.02 12 1 -0.27 -0.26 0.21 0.27 -0.11 -0.05 -0.05 0.01 0.02 13 6 0.01 -0.04 -0.04 -0.04 -0.02 0.04 -0.01 0.00 -0.01 14 6 0.01 0.04 -0.04 -0.04 0.02 0.04 0.01 0.00 0.01 15 1 -0.20 0.06 0.19 0.34 -0.02 -0.27 0.00 -0.02 -0.03 16 1 -0.20 -0.06 0.19 0.34 0.02 -0.27 0.00 -0.02 0.03 16 17 18 A A A Frequencies -- 954.6914 973.5408 1035.5902 Red. masses -- 1.3243 1.4213 1.1317 Frc consts -- 0.7111 0.7937 0.7151 IR Inten -- 5.4658 2.0741 0.7596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.01 0.01 0.00 0.00 0.04 0.00 -0.02 2 1 -0.20 -0.02 0.07 -0.04 0.01 0.00 -0.29 -0.10 0.10 3 1 -0.21 -0.02 0.11 0.00 -0.02 -0.01 -0.28 -0.05 0.16 4 6 -0.02 -0.03 0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 5 1 -0.21 0.02 0.10 0.00 -0.02 0.01 0.28 -0.05 -0.16 6 1 -0.21 0.02 0.07 0.04 0.01 0.00 0.29 -0.10 -0.10 7 6 -0.01 -0.10 0.03 0.02 -0.02 -0.02 0.03 0.03 -0.02 8 1 0.31 0.23 0.01 0.20 0.00 -0.07 -0.39 0.02 0.12 9 1 -0.04 -0.11 -0.42 -0.17 0.01 0.05 -0.20 0.08 0.27 10 6 -0.01 0.10 0.03 -0.02 -0.02 0.02 -0.03 0.03 0.02 11 1 -0.04 0.11 -0.42 0.17 0.01 -0.05 0.20 0.08 -0.27 12 1 0.31 -0.23 0.01 -0.20 0.00 0.07 0.39 0.02 -0.12 13 6 0.04 -0.02 -0.03 -0.10 0.02 0.08 -0.01 -0.02 0.02 14 6 0.04 0.02 -0.03 0.10 0.02 -0.08 0.01 -0.02 -0.02 15 1 -0.10 0.11 0.17 0.48 -0.03 -0.42 -0.03 -0.07 0.00 16 1 -0.10 -0.11 0.17 -0.48 -0.03 0.42 0.03 -0.07 0.00 19 20 21 A A A Frequencies -- 1047.8247 1092.2454 1092.6473 Red. masses -- 1.4832 1.2157 1.3287 Frc consts -- 0.9595 0.8545 0.9346 IR Inten -- 10.1528 109.1071 4.3612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 -0.06 -0.01 0.02 0.08 0.01 -0.02 2 1 0.20 0.04 -0.05 0.41 0.09 -0.12 -0.28 0.00 0.05 3 1 0.13 0.02 -0.08 0.34 0.09 -0.17 -0.21 -0.08 0.11 4 6 0.03 0.00 -0.01 -0.03 0.01 0.02 -0.09 0.01 0.02 5 1 -0.13 0.02 0.08 0.27 -0.06 -0.14 0.31 -0.10 -0.16 6 1 -0.20 0.04 0.05 0.31 -0.08 -0.10 0.40 -0.02 -0.08 7 6 0.01 0.10 -0.04 -0.05 0.01 0.04 -0.07 0.04 0.04 8 1 -0.15 -0.31 -0.10 0.28 -0.03 -0.09 0.37 -0.14 -0.16 9 1 0.39 0.05 0.28 0.21 -0.03 -0.14 0.36 -0.04 -0.12 10 6 -0.01 0.10 0.04 -0.07 -0.02 0.05 0.05 0.03 -0.03 11 1 -0.39 0.05 -0.28 0.30 0.04 -0.16 -0.28 -0.02 0.07 12 1 0.15 -0.31 0.10 0.37 0.07 -0.13 -0.27 -0.13 0.13 13 6 0.01 -0.06 0.07 0.00 0.02 -0.02 0.01 -0.01 -0.01 14 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.03 -0.01 -0.02 0.00 15 1 0.04 -0.20 -0.06 0.00 0.07 0.01 0.00 -0.07 -0.04 16 1 -0.04 -0.21 0.06 0.00 -0.05 0.00 0.00 -0.09 0.04 22 23 24 A A A Frequencies -- 1132.4096 1176.4110 1247.8529 Red. masses -- 1.4927 1.2995 1.1549 Frc consts -- 1.1278 1.0596 1.0596 IR Inten -- 0.3242 3.2324 0.8767 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 0.03 0.44 -0.17 -0.04 0.00 0.01 0.01 -0.01 0.01 3 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 0.04 0.00 -0.03 4 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 1 0.14 -0.46 0.12 -0.05 0.01 0.03 -0.04 0.00 0.03 6 1 -0.03 0.44 0.17 -0.04 0.00 0.01 -0.01 -0.01 -0.01 7 6 0.01 0.00 0.00 0.03 0.04 0.02 0.05 0.00 0.05 8 1 -0.07 0.04 0.04 0.04 0.17 0.05 0.12 0.20 0.10 9 1 -0.03 0.00 0.02 0.04 0.06 0.14 0.03 0.01 0.08 10 6 -0.01 0.00 0.00 0.03 -0.04 0.02 -0.05 0.00 -0.05 11 1 0.03 0.00 -0.02 0.04 -0.06 0.14 -0.03 0.01 -0.08 12 1 0.07 0.04 -0.04 0.04 -0.17 0.05 -0.12 0.20 -0.10 13 6 0.00 0.00 0.00 -0.06 0.07 -0.04 -0.01 0.03 -0.02 14 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 0.01 0.03 0.02 15 1 -0.01 0.01 0.01 0.20 0.60 0.13 -0.26 -0.55 -0.21 16 1 0.01 0.01 -0.01 0.20 -0.60 0.13 0.26 -0.55 0.21 25 26 27 A A A Frequencies -- 1298.0641 1306.1389 1324.1483 Red. masses -- 1.1637 1.0427 1.1123 Frc consts -- 1.1552 1.0480 1.1491 IR Inten -- 4.1812 0.3236 23.8671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 -0.07 0.00 2 1 0.02 -0.01 0.00 -0.11 0.44 -0.22 -0.15 0.41 -0.26 3 1 0.03 0.00 -0.02 0.08 0.43 0.23 0.07 0.39 0.28 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 -0.07 0.00 5 1 0.03 0.00 -0.02 0.08 -0.43 0.23 -0.07 0.39 -0.29 6 1 0.02 0.01 0.00 -0.11 -0.44 -0.22 0.15 0.41 0.26 7 6 -0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 8 1 -0.19 -0.42 -0.12 -0.04 0.02 0.01 -0.01 0.02 0.01 9 1 -0.16 -0.01 -0.30 -0.04 0.00 0.02 0.01 0.00 0.02 10 6 -0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 11 1 -0.16 0.01 -0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 12 1 -0.19 0.42 -0.12 -0.04 -0.02 0.01 0.01 0.02 -0.01 13 6 0.04 -0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 14 6 0.04 0.04 0.05 0.01 0.00 0.01 0.00 0.00 0.00 15 1 0.19 0.30 0.16 0.00 0.01 0.01 0.00 -0.01 0.00 16 1 0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1328.2229 1388.6669 1443.9841 Red. masses -- 1.1035 2.1682 3.9013 Frc consts -- 1.1471 2.4634 4.7928 IR Inten -- 9.6881 15.5483 1.3770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 0.26 0.03 2 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 0.30 -0.05 0.12 3 1 0.00 0.00 -0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 4 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 5 1 0.00 0.00 0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 6 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 0.30 0.05 0.12 7 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 8 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 9 1 0.26 -0.01 0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 10 6 0.03 -0.02 0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 11 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 12 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 13 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 0.05 0.21 0.04 14 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 0.05 -0.21 0.04 15 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 16 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 31 32 33 A A A Frequencies -- 1605.8895 1609.6870 2704.7245 Red. masses -- 8.9515 7.0479 1.0872 Frc consts -- 13.6012 10.7595 4.6860 IR Inten -- 1.6007 0.1669 0.7593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 -0.02 0.00 -0.05 2 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 0.06 0.26 0.39 3 1 0.11 0.00 0.18 -0.05 -0.03 0.02 0.24 -0.27 0.33 4 6 -0.01 0.39 0.00 -0.01 0.01 0.01 0.02 0.00 0.05 5 1 0.11 0.00 0.18 0.06 -0.03 -0.02 -0.24 -0.27 -0.33 6 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 -0.06 0.26 -0.39 7 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 8 1 -0.11 0.14 -0.01 -0.09 0.16 -0.09 0.05 -0.05 0.14 9 1 -0.05 -0.09 -0.04 0.02 -0.16 0.09 -0.01 -0.09 0.00 10 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 0.01 0.01 11 1 -0.05 0.09 -0.04 -0.02 -0.16 -0.09 0.01 -0.09 0.00 12 1 -0.11 -0.14 -0.02 0.09 0.16 0.09 -0.05 -0.05 -0.14 13 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 14 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 15 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 16 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 0.02 0.02 0.03 34 35 36 A A A Frequencies -- 2708.7106 2711.7342 2735.8577 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8810 IR Inten -- 26.4446 10.0000 86.9284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 -0.06 2 1 0.00 -0.02 -0.02 -0.02 -0.07 -0.10 0.06 0.27 0.39 3 1 -0.03 0.04 -0.04 -0.06 0.07 -0.09 0.24 -0.29 0.35 4 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.06 5 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 0.24 0.29 0.34 6 1 0.00 0.01 -0.02 0.02 -0.07 0.10 0.06 -0.27 0.39 7 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 8 1 0.18 -0.16 0.53 0.16 -0.16 0.48 0.01 -0.01 0.03 9 1 -0.05 -0.36 0.01 -0.05 -0.36 0.01 -0.01 -0.06 0.00 10 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 11 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 -0.01 0.06 0.00 12 1 0.18 0.16 0.52 -0.17 -0.16 -0.49 0.01 0.01 0.03 13 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 14 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 15 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 -0.02 0.02 -0.02 16 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 -0.02 -0.02 -0.02 37 38 39 A A A Frequencies -- 2752.0589 2758.4645 2762.5972 Red. masses -- 1.0730 1.0531 1.0516 Frc consts -- 4.7881 4.7211 4.7288 IR Inten -- 65.8487 91.0214 28.4516 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 2 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 3 1 0.01 -0.01 0.02 -0.19 0.19 -0.28 0.11 -0.11 0.16 4 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 5 1 -0.01 -0.01 -0.02 -0.19 -0.19 -0.28 -0.11 -0.12 -0.16 6 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 7 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 8 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 9 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 10 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 11 1 0.02 -0.16 -0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 12 1 -0.04 -0.03 -0.11 0.02 0.03 0.07 -0.10 -0.13 -0.32 13 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 14 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 15 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 16 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.01 -0.01 -0.02 40 41 42 A A A Frequencies -- 2763.7420 2771.6797 2774.1710 Red. masses -- 1.0705 1.0499 1.0525 Frc consts -- 4.8175 4.7521 4.7723 IR Inten -- 117.8148 24.8343 140.6584 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 2 1 -0.03 -0.10 -0.17 0.04 0.12 0.20 0.07 0.22 0.37 3 1 0.07 -0.08 0.11 -0.12 0.13 -0.18 -0.21 0.22 -0.31 4 6 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 5 1 0.07 0.07 0.11 -0.13 -0.13 -0.18 0.21 0.22 0.31 6 1 -0.03 0.10 -0.17 0.04 -0.12 0.20 -0.07 0.22 -0.37 7 6 0.01 0.00 0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 8 1 -0.07 0.07 -0.20 -0.09 0.12 -0.29 0.06 -0.07 0.18 9 1 -0.01 -0.10 0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 10 6 0.01 0.00 0.02 0.01 -0.03 0.02 0.01 -0.01 0.01 11 1 -0.01 0.10 0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 12 1 -0.07 -0.07 -0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 13 6 0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.33 0.29 -0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 16 1 -0.33 -0.29 -0.42 0.04 0.03 0.04 -0.04 -0.03 -0.05 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 410.27294 466.82622 735.01130 X 0.99964 0.00012 0.02685 Y -0.00012 1.00000 -0.00001 Z -0.02685 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21111 0.18554 0.11784 Rotational constants (GHZ): 4.39888 3.86598 2.45539 1 imaginary frequencies ignored. Zero-point vibrational energy 339290.2 (Joules/Mol) 81.09231 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.55 288.46 391.78 510.78 585.38 (Kelvin) 672.49 852.33 952.27 1025.69 1146.33 1241.84 1291.92 1329.72 1333.69 1373.59 1400.71 1489.98 1507.58 1571.50 1572.07 1629.28 1692.59 1795.38 1867.62 1879.24 1905.15 1911.01 1997.98 2077.57 2310.51 2315.98 3891.49 3897.23 3901.58 3936.28 3959.59 3968.81 3974.76 3976.40 3987.82 3991.41 Zero-point correction= 0.129229 (Hartree/Particle) Thermal correction to Energy= 0.135648 Thermal correction to Enthalpy= 0.136592 Thermal correction to Gibbs Free Energy= 0.099763 Sum of electronic and zero-point Energies= 0.242089 Sum of electronic and thermal Energies= 0.248508 Sum of electronic and thermal Enthalpies= 0.249452 Sum of electronic and thermal Free Energies= 0.212624 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.120 24.778 77.512 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.446 Vibrational 83.343 18.816 11.937 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.129 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129453D-45 -45.887887 -105.660764 Total V=0 0.357370D+14 13.553118 31.207208 Vib (Bot) 0.329768D-58 -58.481792 -134.659302 Vib (Bot) 1 0.140089D+01 0.146403 0.337105 Vib (Bot) 2 0.994348D+00 -0.002462 -0.005668 Vib (Bot) 3 0.708893D+00 -0.149419 -0.344051 Vib (Bot) 4 0.518002D+00 -0.285669 -0.657776 Vib (Bot) 5 0.435866D+00 -0.360647 -0.830420 Vib (Bot) 6 0.361663D+00 -0.441695 -1.017041 Vib (Bot) 7 0.254028D+00 -0.595119 -1.370311 Vib (V=0) 0.910360D+01 0.959213 2.208670 Vib (V=0) 1 0.198744D+01 0.298294 0.686848 Vib (V=0) 2 0.161298D+01 0.207629 0.478084 Vib (V=0) 3 0.136748D+01 0.135922 0.312973 Vib (V=0) 4 0.121995D+01 0.086342 0.198809 Vib (V=0) 5 0.116331D+01 0.065695 0.151269 Vib (V=0) 6 0.111709D+01 0.048088 0.110727 Vib (V=0) 7 0.106083D+01 0.025646 0.059052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134310D+06 5.128107 11.807904 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000932 -0.000000921 0.000008460 2 1 0.000010849 0.000002070 -0.000013619 3 1 0.000005076 0.000005348 -0.000007245 4 6 -0.000011787 -0.000023720 -0.000000857 5 1 -0.000006879 0.000009939 0.000009148 6 1 0.000008261 0.000005908 0.000009107 7 6 0.000017962 0.000027424 -0.000011201 8 1 0.000006138 -0.000008238 -0.000004191 9 1 -0.000003801 -0.000011686 -0.000004458 10 6 0.000027758 0.000015506 0.000017592 11 1 -0.000003888 -0.000003580 0.000002086 12 1 0.000005455 -0.000001140 0.000011488 13 6 -0.000022914 0.000001645 -0.000027715 14 6 -0.000031954 -0.000008483 0.000011119 15 1 -0.000000096 -0.000003829 -0.000002430 16 1 -0.000001111 -0.000006241 0.000002717 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031954 RMS 0.000012244 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042631 RMS 0.000007332 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 --- -0.09671 0.00216 0.00615 0.00759 0.00934 Eigenvalues --- 0.01186 0.01390 0.01529 0.01735 0.01885 Eigenvalues --- 0.02052 0.02165 0.02262 0.02796 0.03791 Eigenvalues --- 0.03984 0.04289 0.04898 0.05242 0.05521 Eigenvalues --- 0.06238 0.06655 0.07812 0.08202 0.09812 Eigenvalues --- 0.10717 0.10968 0.13195 0.20575 0.23226 Eigenvalues --- 0.23466 0.25811 0.25991 0.26519 0.27011 Eigenvalues --- 0.27412 0.27627 0.27886 0.39102 0.55352 Eigenvalues --- 0.56294 0.64572 Eigenvectors required to have negative eigenvalues: R4 R10 D1 R8 D5 1 -0.52669 -0.25256 0.23306 -0.21449 -0.20380 D3 A12 A18 R3 A11 1 0.18894 0.18597 -0.18281 0.16610 -0.16598 Angle between quadratic step and forces= 76.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041072 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04713 0.00001 0.00000 0.00007 0.00007 2.04720 R2 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R3 2.61111 0.00000 0.00000 0.00003 0.00003 2.61114 R4 3.99676 0.00000 0.00000 -0.00050 -0.00050 3.99626 R5 4.49238 0.00000 0.00000 0.00008 0.00008 4.49246 R6 2.04617 0.00001 0.00000 0.00002 0.00002 2.04619 R7 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R8 4.40844 0.00000 0.00000 -0.00005 -0.00005 4.40839 R9 4.30022 0.00000 0.00000 -0.00035 -0.00035 4.29987 R10 4.49281 0.00000 0.00000 -0.00035 -0.00035 4.49246 R11 2.05142 -0.00001 0.00000 -0.00002 -0.00002 2.05141 R12 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R13 2.60740 -0.00002 0.00000 -0.00002 -0.00002 2.60738 R14 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R15 2.05137 0.00000 0.00000 0.00003 0.00003 2.05141 R16 2.60740 -0.00004 0.00000 -0.00002 -0.00002 2.60738 R17 2.66668 -0.00004 0.00000 -0.00008 -0.00008 2.66661 R18 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R19 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 A1 1.99335 0.00000 0.00000 -0.00010 -0.00010 1.99325 A2 2.10573 0.00001 0.00000 0.00001 0.00001 2.10574 A3 2.11008 0.00000 0.00000 0.00005 0.00005 2.11013 A4 1.56417 0.00000 0.00000 -0.00016 -0.00016 1.56401 A5 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A6 2.11009 0.00000 0.00000 0.00004 0.00004 2.11013 A7 2.10567 0.00000 0.00000 0.00006 0.00007 2.10574 A8 1.72096 -0.00001 0.00000 0.00017 0.00017 1.72113 A9 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 A10 2.04332 0.00000 0.00000 -0.00036 -0.00036 2.04296 A11 1.09610 0.00000 0.00000 0.00026 0.00026 1.09635 A12 1.98666 0.00000 0.00000 -0.00014 -0.00014 1.98652 A13 1.49561 -0.00001 0.00000 -0.00041 -0.00041 1.49521 A14 1.57625 0.00000 0.00000 0.00025 0.00025 1.57650 A15 1.97857 0.00000 0.00000 0.00004 0.00004 1.97862 A16 2.12523 0.00000 0.00000 -0.00003 -0.00003 2.12521 A17 2.11103 0.00000 0.00000 0.00009 0.00009 2.11113 A18 1.13261 0.00000 0.00000 0.00013 0.00013 1.13274 A19 1.41962 0.00000 0.00000 0.00033 0.00033 1.41994 A20 1.78144 0.00000 0.00000 -0.00009 -0.00009 1.78134 A21 1.52508 0.00000 0.00000 0.00029 0.00029 1.52537 A22 1.74413 0.00000 0.00000 -0.00012 -0.00012 1.74401 A23 1.49499 -0.00001 0.00000 0.00022 0.00022 1.49520 A24 1.98612 0.00000 0.00000 0.00040 0.00040 1.98652 A25 1.57697 0.00000 0.00000 -0.00046 -0.00046 1.57650 A26 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 A27 2.11103 0.00000 0.00000 0.00010 0.00010 2.11113 A28 2.12537 -0.00001 0.00000 -0.00016 -0.00016 2.12521 A29 2.10689 0.00000 0.00000 -0.00005 -0.00005 2.10684 A30 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A31 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A32 2.10696 0.00000 0.00000 -0.00012 -0.00012 2.10684 A33 2.09680 0.00000 0.00000 0.00006 0.00006 2.09686 A34 2.06541 0.00000 0.00000 0.00005 0.00005 2.06545 D1 -2.71376 -0.00001 0.00000 -0.00053 -0.00053 -2.71429 D2 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D3 2.24569 0.00000 0.00000 -0.00045 -0.00045 2.24525 D4 0.00067 0.00000 0.00000 -0.00067 -0.00067 0.00000 D5 2.71459 0.00001 0.00000 -0.00030 -0.00030 2.71429 D6 -1.32306 0.00000 0.00000 -0.00059 -0.00059 -1.32365 D7 1.78129 -0.00001 0.00000 -0.00086 -0.00086 1.78043 D8 -1.78798 0.00000 0.00000 -0.00049 -0.00049 -1.78847 D9 0.45756 0.00000 0.00000 -0.00078 -0.00078 0.45678 D10 -1.05066 0.00000 0.00000 0.00096 0.00096 -1.04971 D11 0.92749 0.00001 0.00000 0.00105 0.00105 0.92854 D12 3.05351 0.00000 0.00000 0.00093 0.00093 3.05445 D13 3.08688 0.00000 0.00000 0.00097 0.00097 3.08785 D14 -1.21815 0.00001 0.00000 0.00107 0.00107 -1.21709 D15 0.90787 0.00000 0.00000 0.00095 0.00095 0.90882 D16 1.97843 -0.00001 0.00000 -0.00028 -0.00028 1.97815 D17 -1.56400 0.00000 0.00000 0.00007 0.00007 -1.56393 D18 -0.11382 0.00000 0.00000 -0.00024 -0.00024 -0.11406 D19 -2.03992 0.00000 0.00000 0.00055 0.00055 -2.03937 D20 0.24681 0.00000 0.00000 0.00054 0.00054 0.24734 D21 0.23985 0.00000 0.00000 0.00055 0.00055 0.24040 D22 2.22379 0.00000 0.00000 0.00040 0.00040 2.22419 D23 -1.94714 0.00000 0.00000 0.00049 0.00049 -1.94665 D24 -0.10857 0.00000 0.00000 -0.00026 -0.00026 -0.10883 D25 0.28725 0.00000 0.00000 -0.00041 -0.00041 0.28684 D26 -1.78087 0.00001 0.00000 0.00028 0.00028 -1.78060 D27 -1.38506 0.00001 0.00000 0.00012 0.00012 -1.38493 D28 1.74652 0.00000 0.00000 -0.00004 -0.00004 1.74647 D29 2.14233 0.00000 0.00000 -0.00019 -0.00019 2.14214 D30 1.48544 0.00001 0.00000 0.00011 0.00011 1.48554 D31 -1.47403 0.00001 0.00000 0.00017 0.00017 -1.47386 D32 -0.58436 0.00001 0.00000 0.00011 0.00011 -0.58425 D33 2.73936 0.00000 0.00000 0.00017 0.00017 2.73953 D34 2.97182 0.00000 0.00000 -0.00022 -0.00022 2.97159 D35 0.01235 0.00000 0.00000 -0.00016 -0.00016 0.01219 D36 -1.04036 -0.00001 0.00000 -0.00033 -0.00033 -1.04069 D37 1.91915 0.00000 0.00000 -0.00043 -0.00043 1.91871 D38 -1.48534 -0.00001 0.00000 -0.00020 -0.00020 -1.48554 D39 1.47416 -0.00001 0.00000 -0.00030 -0.00030 1.47386 D40 -2.97142 0.00000 0.00000 -0.00017 -0.00017 -2.97159 D41 -0.01192 0.00000 0.00000 -0.00027 -0.00027 -0.01219 D42 0.58435 -0.00001 0.00000 -0.00010 -0.00010 0.58425 D43 -2.73933 0.00000 0.00000 -0.00020 -0.00020 -2.73953 D44 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D45 -2.96265 0.00000 0.00000 0.00004 0.00004 -2.96261 D46 2.96274 0.00000 0.00000 -0.00013 -0.00013 2.96261 D47 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001524 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-3.168932D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0833 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0828 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3817 -DE/DX = 0.0 ! ! R4 R(1,10) 2.115 -DE/DX = 0.0 ! ! R5 R(2,10) 2.3773 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0828 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0833 -DE/DX = 0.0 ! ! R8 R(4,8) 2.3328 -DE/DX = 0.0 ! ! R9 R(5,8) 2.2756 -DE/DX = 0.0 ! ! R10 R(6,7) 2.3775 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0856 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0819 -DE/DX = 0.0 ! ! R13 R(7,13) 1.3798 -DE/DX = 0.0 ! ! R14 R(10,11) 1.0819 -DE/DX = 0.0 ! ! R15 R(10,12) 1.0855 -DE/DX = 0.0 ! ! R16 R(10,14) 1.3798 -DE/DX = 0.0 ! ! R17 R(13,14) 1.4111 -DE/DX = 0.0 ! ! R18 R(13,15) 1.0897 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.2104 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6496 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.8986 -DE/DX = 0.0 ! ! A4 A(3,1,10) 89.6202 -DE/DX = 0.0 ! ! A5 A(4,1,10) 109.8887 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.8992 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.6463 -DE/DX = 0.0 ! ! A8 A(1,4,8) 98.6038 -DE/DX = 0.0 ! ! A9 A(5,4,6) 114.2029 -DE/DX = 0.0 ! ! A10 A(6,4,8) 117.0739 -DE/DX = 0.0 ! ! A11 A(4,6,7) 62.8017 -DE/DX = 0.0 ! ! A12 A(6,7,8) 113.8272 -DE/DX = 0.0 ! ! A13 A(6,7,9) 85.6923 -DE/DX = 0.0 ! ! A14 A(6,7,13) 90.3125 -DE/DX = 0.0 ! ! A15 A(8,7,9) 113.3639 -DE/DX = 0.0 ! ! A16 A(8,7,13) 121.7668 -DE/DX = 0.0 ! ! A17 A(9,7,13) 120.9533 -DE/DX = 0.0 ! ! A18 A(4,8,7) 64.894 -DE/DX = 0.0 ! ! A19 A(5,8,7) 81.3381 -DE/DX = 0.0 ! ! A20 A(1,10,11) 102.0688 -DE/DX = 0.0 ! ! A21 A(1,10,12) 87.3808 -DE/DX = 0.0 ! ! A22 A(1,10,14) 99.9313 -DE/DX = 0.0 ! ! A23 A(2,10,11) 85.6564 -DE/DX = 0.0 ! ! A24 A(2,10,12) 113.7965 -DE/DX = 0.0 ! ! A25 A(2,10,14) 90.3535 -DE/DX = 0.0 ! ! A26 A(11,10,12) 113.3643 -DE/DX = 0.0 ! ! A27 A(11,10,14) 120.9532 -DE/DX = 0.0 ! ! A28 A(12,10,14) 121.7746 -DE/DX = 0.0 ! ! A29 A(7,13,14) 120.716 -DE/DX = 0.0 ! ! A30 A(7,13,15) 120.14 -DE/DX = 0.0 ! ! A31 A(14,13,15) 118.3406 -DE/DX = 0.0 ! ! A32 A(10,14,13) 120.7199 -DE/DX = 0.0 ! ! A33 A(10,14,16) 120.1377 -DE/DX = 0.0 ! ! A34 A(13,14,16) 118.3392 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -155.4869 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.009 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) 128.6688 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0385 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 155.5345 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -75.8057 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) 102.0605 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) -102.4435 -DE/DX = 0.0 ! ! D9 D(10,1,4,8) 26.2163 -DE/DX = 0.0 ! ! D10 D(3,1,10,11) -60.1986 -DE/DX = 0.0 ! ! D11 D(3,1,10,12) 53.1411 -DE/DX = 0.0 ! ! D12 D(3,1,10,14) 174.9535 -DE/DX = 0.0 ! ! D13 D(4,1,10,11) 176.8652 -DE/DX = 0.0 ! ! D14 D(4,1,10,12) -69.7951 -DE/DX = 0.0 ! ! D15 D(4,1,10,14) 52.0172 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 113.3557 -DE/DX = 0.0 ! ! D17 D(5,4,6,7) -89.6105 -DE/DX = 0.0 ! ! D18 D(8,4,6,7) -6.5211 -DE/DX = 0.0 ! ! D19 D(1,4,8,7) -116.879 -DE/DX = 0.0 ! ! D20 D(6,4,8,7) 14.1409 -DE/DX = 0.0 ! ! D21 D(4,6,7,8) 13.7426 -DE/DX = 0.0 ! ! D22 D(4,6,7,9) 127.4136 -DE/DX = 0.0 ! ! D23 D(4,6,7,13) -111.5627 -DE/DX = 0.0 ! ! D24 D(6,7,8,4) -6.2206 -DE/DX = 0.0 ! ! D25 D(6,7,8,5) 16.458 -DE/DX = 0.0 ! ! D26 D(9,7,8,4) -102.0364 -DE/DX = 0.0 ! ! D27 D(9,7,8,5) -79.3578 -DE/DX = 0.0 ! ! D28 D(13,7,8,4) 100.068 -DE/DX = 0.0 ! ! D29 D(13,7,8,5) 122.7466 -DE/DX = 0.0 ! ! D30 D(6,7,13,14) 85.1092 -DE/DX = 0.0 ! ! D31 D(6,7,13,15) -84.4559 -DE/DX = 0.0 ! ! D32 D(8,7,13,14) -33.4812 -DE/DX = 0.0 ! ! D33 D(8,7,13,15) 156.9536 -DE/DX = 0.0 ! ! D34 D(9,7,13,14) 170.2725 -DE/DX = 0.0 ! ! D35 D(9,7,13,15) 0.7074 -DE/DX = 0.0 ! ! D36 D(1,10,14,13) -59.6081 -DE/DX = 0.0 ! ! D37 D(1,10,14,16) 109.9592 -DE/DX = 0.0 ! ! D38 D(2,10,14,13) -85.1038 -DE/DX = 0.0 ! ! D39 D(2,10,14,16) 84.4634 -DE/DX = 0.0 ! ! D40 D(11,10,14,13) -170.2499 -DE/DX = 0.0 ! ! D41 D(11,10,14,16) -0.6827 -DE/DX = 0.0 ! ! D42 D(12,10,14,13) 33.4806 -DE/DX = 0.0 ! ! D43 D(12,10,14,16) -156.9522 -DE/DX = 0.0 ! ! D44 D(7,13,14,10) 0.0034 -DE/DX = 0.0 ! ! D45 D(7,13,14,16) -169.7475 -DE/DX = 0.0 ! ! D46 D(15,13,14,10) 169.7525 -DE/DX = 0.0 ! ! D47 D(15,13,14,16) 0.0015 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-101|Freq|RPM6|ZDO|C6H10|DK1814|27-Jan-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.2706742153,-3.2575079372,-0.8110782842|H,2.10 70937367,-3.6464875125,-1.3790796023|H,0.3428953385,-3.2043659131,-1.3 668104706|C,1.268508376,-3.3162939496,0.5694081911|H,0.3389781037,-3.3 110891333,1.1247186151|H,2.103309995,-3.752154492,1.1048667669|C,1.741 2432162,-1.4175316339,1.3711722755|H,0.773526334,-1.0801732167,1.01316 55547|H,1.7591878493,-1.6187509759,2.4340757939|C,1.7475029019,-1.2975 598894,-1.4470284506|H,1.7702791016,-1.4081304276,-2.5230493451|H,0.77 81059019,-0.9916559223,-1.0661205081|C,2.9050071424,-1.1505091735,0.67 96971899|C,2.9081209171,-1.0905305921,-0.7301710015|H,3.8626820344,-1. 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 27 13:07:34 2017.