Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9004. 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 20-Feb-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_ ts_pm6.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; ------------------ cyclohexene ts pm6 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.35358 -0.52901 -0.30075 H -1.9936 -0.91834 -1.09324 C -1.12469 0.89708 -0.29432 H -1.60738 1.47451 -1.08303 C -0.2053 1.46454 0.52279 H 0.12401 1.00711 1.45008 H 0.06645 2.50886 0.44109 C -0.66499 -1.36339 0.51157 H -0.19263 -1.04177 1.43287 H -0.72318 -2.43884 0.41458 C 1.59394 0.46086 -0.24882 H 2.1236 0.96614 0.54926 H 1.45787 1.06268 -1.13938 C 1.40509 -0.87849 -0.25377 H 1.09028 -1.41341 -1.14045 H 1.75175 -1.51653 0.54799 Add virtual bond connecting atoms C11 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H6 Dist= 4.37D+00. Add virtual bond connecting atoms H12 and H6 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.27D+00. Add virtual bond connecting atoms C14 and H9 Dist= 4.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4444 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3529 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0902 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3546 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0852 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0822 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.2 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.312 calculate D2E/DX2 analytically ! ! R10 R(6,12) 2.1935 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0841 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0814 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.2597 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.329 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0829 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3526 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0823 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.6629 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.9892 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 121.7104 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 116.7169 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.5914 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.9996 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 123.0131 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 121.9483 calculate D2E/DX2 analytically ! ! A9 A(3,5,11) 98.7658 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.2719 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 102.0293 calculate D2E/DX2 analytically ! ! A12 A(5,6,12) 86.1915 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 123.3026 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 122.1499 calculate D2E/DX2 analytically ! ! A15 A(1,8,14) 97.5022 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.2469 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 103.4339 calculate D2E/DX2 analytically ! ! A18 A(5,11,12) 85.9095 calculate D2E/DX2 analytically ! ! A19 A(5,11,13) 86.1101 calculate D2E/DX2 analytically ! ! A20 A(5,11,14) 109.8067 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 113.1365 calculate D2E/DX2 analytically ! ! A22 A(6,11,14) 98.5038 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.0809 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.2074 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.9707 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.825 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 84.5461 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 85.1796 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 99.3548 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 111.0448 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 69.0054 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.2078 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.4531 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1363 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.1213 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -170.6749 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 170.8087 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) 0.2551 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -166.4265 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -0.3375 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,14) 110.7344 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) 23.032 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) -170.879 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,14) -59.8071 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -24.5451 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 171.6205 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,11) 61.4583 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 165.3027 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) 1.4682 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,11) -108.6939 calculate D2E/DX2 analytically ! ! D17 D(3,5,6,12) 118.5091 calculate D2E/DX2 analytically ! ! D18 D(7,5,6,12) -76.3928 calculate D2E/DX2 analytically ! ! D19 D(3,5,11,12) -175.5377 calculate D2E/DX2 analytically ! ! D20 D(3,5,11,13) 69.9509 calculate D2E/DX2 analytically ! ! D21 D(3,5,11,14) -52.7049 calculate D2E/DX2 analytically ! ! D22 D(7,5,11,12) 58.9917 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,13) -55.5198 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,14) -178.1756 calculate D2E/DX2 analytically ! ! D25 D(5,6,11,12) 121.8357 calculate D2E/DX2 analytically ! ! D26 D(1,8,14,11) 51.4117 calculate D2E/DX2 analytically ! ! D27 D(1,8,14,15) -70.9136 calculate D2E/DX2 analytically ! ! D28 D(1,8,14,16) 174.2342 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) 177.0936 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) 54.7682 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) -60.0839 calculate D2E/DX2 analytically ! ! D32 D(5,11,14,8) 0.6225 calculate D2E/DX2 analytically ! ! D33 D(5,11,14,9) -25.4647 calculate D2E/DX2 analytically ! ! D34 D(5,11,14,15) 96.8046 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,16) -96.4659 calculate D2E/DX2 analytically ! ! D36 D(6,11,14,8) 26.7564 calculate D2E/DX2 analytically ! ! D37 D(6,11,14,9) 0.6692 calculate D2E/DX2 analytically ! ! D38 D(6,11,14,15) 122.9385 calculate D2E/DX2 analytically ! ! D39 D(6,11,14,16) -70.332 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) 98.5118 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) 72.4246 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -165.3061 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 1.4235 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) -97.4137 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) -123.5008 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -1.2316 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 165.498 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 -1.353578 -0.529006 -0.300747 2 1 0 -1.993599 -0.918343 -1.093240 3 6 0 -1.124686 0.897079 -0.294323 4 1 0 -1.607380 1.474505 -1.083030 5 6 0 -0.205298 1.464543 0.522787 6 1 0 0.124006 1.007106 1.450078 7 1 0 0.066452 2.508862 0.441094 8 6 0 -0.664993 -1.363389 0.511573 9 1 0 -0.192633 -1.041768 1.432874 10 1 0 -0.723176 -2.438842 0.414583 11 6 0 1.593938 0.460862 -0.248816 12 1 0 2.123599 0.966136 0.549263 13 1 0 1.457865 1.062677 -1.139381 14 6 0 1.405091 -0.878489 -0.253770 15 1 0 1.090279 -1.413405 -1.140449 16 1 0 1.751746 -1.516531 0.547989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090530 0.000000 3 C 1.444351 2.165418 0.000000 4 H 2.165742 2.423838 1.090171 0.000000 5 C 2.443562 3.389352 1.354606 2.131802 0.000000 6 H 2.758312 3.828847 2.148086 3.103675 1.085154 7 H 3.434451 4.282958 2.134828 2.488888 1.082185 8 C 1.352852 2.130419 2.443461 3.388878 2.865073 9 H 2.148525 3.104829 2.758815 3.829218 2.666461 10 H 2.134614 2.489864 3.433967 4.282400 3.939076 11 C 3.109724 3.935185 2.753774 3.460032 2.199999 12 H 3.879269 4.816679 3.356749 4.104025 2.381779 13 H 3.337810 3.979846 2.722336 3.093300 2.385458 14 C 2.781115 3.501056 3.090964 3.911424 2.947235 15 H 2.731245 3.123719 3.310640 3.952301 3.567556 16 H 3.367283 4.132683 3.848229 4.784375 3.566155 6 7 8 9 10 6 H 0.000000 7 H 1.810147 0.000000 8 C 2.668812 3.941359 0.000000 9 H 2.073268 3.695636 1.084140 0.000000 10 H 3.696556 5.010388 1.081384 1.808372 0.000000 11 C 2.311996 2.646411 3.001475 2.877119 3.770597 12 H 2.193517 2.573627 3.633779 3.190200 4.440286 13 H 2.913343 2.554483 3.621874 3.710705 4.408217 14 C 2.846005 3.707956 2.259674 2.328980 2.722300 15 H 3.674696 4.351285 2.410945 2.899305 2.599666 16 H 3.135609 4.365253 2.421860 2.188385 2.644559 11 12 13 14 15 11 C 0.000000 12 H 1.082946 0.000000 13 H 1.083422 1.817702 0.000000 14 C 1.352608 2.136295 2.134296 0.000000 15 H 2.135781 3.095980 2.503218 1.082331 0.000000 16 H 2.137729 2.510361 3.096110 1.081705 1.816314 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 -1.353578 -0.529006 -0.300747 2 1 0 -1.993599 -0.918343 -1.093240 3 6 0 -1.124686 0.897079 -0.294323 4 1 0 -1.607380 1.474505 -1.083030 5 6 0 -0.205298 1.464543 0.522787 6 1 0 0.124006 1.007106 1.450078 7 1 0 0.066451 2.508862 0.441094 8 6 0 -0.664993 -1.363389 0.511573 9 1 0 -0.192633 -1.041768 1.432874 10 1 0 -0.723175 -2.438842 0.414583 11 6 0 1.593938 0.460862 -0.248816 12 1 0 2.123599 0.966137 0.549263 13 1 0 1.457865 1.062677 -1.139381 14 6 0 1.405091 -0.878489 -0.253770 15 1 0 1.090279 -1.413405 -1.140449 16 1 0 1.751746 -1.516530 0.547989 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3248103 3.7278336 2.3823907 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4303743587 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) = 0.106398439425 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0051 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=1.62D-02 Max=1.14D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.45D-03 Max=2.87D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.19D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.98D-05 Max=6.43D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.18D-05 Max=1.11D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.34D-06 Max=1.81D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.40D-07 Max=3.13D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=5.88D-08 Max=5.31D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.15D-08 Max=9.99D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.58D-09 Max=6.80D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05798 -0.95913 -0.93415 -0.80530 -0.75249 Alpha occ. eigenvalues -- -0.66136 -0.62070 -0.58861 -0.53787 -0.51591 Alpha occ. eigenvalues -- -0.50839 -0.46063 -0.45387 -0.43916 -0.42914 Alpha occ. eigenvalues -- -0.33980 -0.33309 Alpha virt. eigenvalues -- 0.01607 0.03981 0.09115 0.17529 0.19498 Alpha virt. eigenvalues -- 0.20983 0.21587 0.21709 0.21992 0.22125 Alpha virt. eigenvalues -- 0.22896 0.23583 0.23752 0.23852 0.24649 Alpha virt. eigenvalues -- 0.24670 0.24896 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.134528 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.863394 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.143471 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862770 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.281390 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846841 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861581 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.290379 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846511 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860866 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.285205 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861462 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854612 0.000000 0.000000 0.000000 14 C 0.000000 4.291237 0.000000 0.000000 15 H 0.000000 0.000000 0.854186 0.000000 16 H 0.000000 0.000000 0.000000 0.861569 Mulliken charges: 1 1 C -0.134528 2 H 0.136606 3 C -0.143471 4 H 0.137230 5 C -0.281390 6 H 0.153159 7 H 0.138419 8 C -0.290379 9 H 0.153489 10 H 0.139134 11 C -0.285205 12 H 0.138538 13 H 0.145388 14 C -0.291237 15 H 0.145814 16 H 0.138431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002078 3 C -0.006241 5 C 0.010189 8 C 0.002244 11 C -0.001278 14 C -0.006992 APT charges: 1 1 C -0.134528 2 H 0.136606 3 C -0.143471 4 H 0.137230 5 C -0.281390 6 H 0.153159 7 H 0.138419 8 C -0.290379 9 H 0.153489 10 H 0.139134 11 C -0.285205 12 H 0.138538 13 H 0.145388 14 C -0.291237 15 H 0.145814 16 H 0.138431 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002078 3 C -0.006241 5 C 0.010189 8 C 0.002244 11 C -0.001278 14 C -0.006992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2748 Y= -0.0014 Z= 0.1233 Tot= 0.3012 N-N= 1.434303743587D+02 E-N=-2.448324533027D+02 KE=-2.102032645793D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.580 2.468 55.909 12.968 -2.077 26.246 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 -0.000018159 -0.000006215 -0.000007701 2 1 0.000000333 0.000002224 -0.000002882 3 6 0.000019592 0.000016255 0.000012242 4 1 -0.000005710 0.000002106 -0.000003621 5 6 -0.019222511 0.010683088 0.008209244 6 1 0.000007747 0.000000355 0.000015697 7 1 0.000005171 0.000011227 0.000002271 8 6 -0.018461199 -0.004319051 0.006840433 9 1 -0.000003062 -0.000003227 0.000001663 10 1 -0.000000684 -0.000002725 0.000001155 11 6 0.019192819 -0.010654230 -0.008229974 12 1 0.000006472 -0.000005953 -0.000002418 13 1 0.000000820 -0.000010455 0.000002384 14 6 0.018470260 0.004291071 -0.006843173 15 1 0.000011823 -0.000001491 0.000004408 16 1 -0.000003712 -0.000002979 0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.019222511 RMS 0.006313496 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017015932 RMS 0.002712845 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 --- -0.00858 0.00165 0.00589 0.00807 0.01051 Eigenvalues --- 0.01134 0.01312 0.01478 0.01526 0.01860 Eigenvalues --- 0.02111 0.02286 0.02540 0.02588 0.02976 Eigenvalues --- 0.03358 0.03841 0.04276 0.04507 0.05369 Eigenvalues --- 0.05816 0.05988 0.06579 0.08017 0.09012 Eigenvalues --- 0.10759 0.10988 0.12092 0.21865 0.22794 Eigenvalues --- 0.25011 0.26117 0.26426 0.27089 0.27250 Eigenvalues --- 0.27364 0.27684 0.27950 0.40291 0.61301 Eigenvalues --- 0.62804 0.70721 Eigenvectors required to have negative eigenvalues: R13 R8 D8 D11 D42 1 -0.49871 -0.48674 0.24291 -0.23500 0.19666 D47 D5 D14 A12 D17 1 -0.19120 0.18224 -0.17575 -0.15308 0.15109 RFO step: Lambda0=1.761176721D-02 Lambda=-4.99074858D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.532 Iteration 1 RMS(Cart)= 0.02819658 RMS(Int)= 0.00153332 Iteration 2 RMS(Cart)= 0.00121585 RMS(Int)= 0.00086790 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00086790 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00000 0.00000 -0.00106 -0.00106 2.05974 R2 2.72943 0.00117 0.00000 -0.02670 -0.02648 2.70295 R3 2.55652 0.00055 0.00000 0.01883 0.01904 2.57556 R4 2.06012 0.00001 0.00000 -0.00115 -0.00115 2.05898 R5 2.55984 0.00067 0.00000 0.01992 0.01994 2.57977 R6 2.05064 0.00001 0.00000 0.00025 0.00069 2.05133 R7 2.04503 0.00001 0.00000 0.00171 0.00171 2.04674 R8 4.15740 0.01702 0.00000 -0.14696 -0.14735 4.01004 R9 4.36904 0.00417 0.00000 -0.01722 -0.01722 4.35182 R10 4.14515 0.00224 0.00000 0.06273 0.06256 4.20771 R11 2.04873 -0.00062 0.00000 -0.00004 0.00030 2.04903 R12 2.04352 0.00000 0.00000 0.00117 0.00117 2.04469 R13 4.27016 0.01668 0.00000 -0.16222 -0.16216 4.10800 R14 4.40114 0.00337 0.00000 -0.01657 -0.01668 4.38446 R15 2.04647 -0.00128 0.00000 0.00017 0.00032 2.04679 R16 2.04737 -0.00001 0.00000 0.00154 0.00154 2.04891 R17 2.55606 -0.00113 0.00000 0.02302 0.02279 2.57885 R18 2.04531 -0.00001 0.00000 0.00082 0.00082 2.04613 R19 2.04413 0.00000 0.00000 0.00046 0.00046 2.04458 A1 2.03615 0.00011 0.00000 0.01487 0.01500 2.05115 A2 2.11166 0.00000 0.00000 -0.00610 -0.00601 2.10565 A3 2.12425 -0.00002 0.00000 -0.01307 -0.01369 2.11056 A4 2.03709 0.00000 0.00000 0.01499 0.01517 2.05226 A5 2.12217 0.00015 0.00000 -0.01327 -0.01410 2.10807 A6 2.11184 -0.00007 0.00000 -0.00626 -0.00604 2.10581 A7 2.14698 0.00053 0.00000 -0.00910 -0.01214 2.13484 A8 2.12840 -0.00028 0.00000 -0.01365 -0.01413 2.11427 A9 1.72379 0.00333 0.00000 0.03813 0.03844 1.76223 A10 1.97697 0.00020 0.00000 -0.00070 -0.00183 1.97513 A11 1.78075 0.00016 0.00000 -0.00826 -0.00844 1.77230 A12 1.50433 0.00565 0.00000 -0.05476 -0.05449 1.44983 A13 2.15204 0.00066 0.00000 -0.00696 -0.00885 2.14318 A14 2.13192 -0.00002 0.00000 -0.00994 -0.01000 2.12192 A15 1.70173 0.00372 0.00000 0.03948 0.03989 1.74162 A16 1.97653 -0.00015 0.00000 -0.00042 -0.00190 1.97463 A17 1.80526 -0.00064 0.00000 -0.02956 -0.02981 1.77546 A18 1.49940 -0.00108 0.00000 0.04439 0.04458 1.54398 A19 1.50291 0.00082 0.00000 0.06422 0.06516 1.56807 A20 1.91649 -0.00062 0.00000 0.00610 0.00593 1.92242 A21 1.97460 -0.00014 0.00000 0.06889 0.06893 2.04353 A22 1.71922 0.00036 0.00000 0.00455 0.00521 1.72443 A23 1.99109 -0.00033 0.00000 -0.00282 -0.00671 1.98438 A24 2.13292 0.00131 0.00000 -0.00953 -0.01063 2.12229 A25 2.12879 -0.00076 0.00000 -0.01732 -0.01975 2.10904 A26 1.91681 -0.00145 0.00000 -0.00139 -0.00188 1.91492 A27 1.47561 0.00109 0.00000 0.06863 0.06964 1.54524 A28 1.48666 0.00018 0.00000 0.04589 0.04657 1.53323 A29 1.73407 -0.00012 0.00000 -0.00669 -0.00547 1.72860 A30 1.93810 -0.00010 0.00000 0.07543 0.07518 2.01328 A31 1.20437 0.00039 0.00000 0.04227 0.04191 1.24628 A32 2.13293 -0.00075 0.00000 -0.01544 -0.01763 2.11530 A33 2.13721 0.00082 0.00000 -0.01013 -0.01155 2.12567 A34 1.99205 0.00000 0.00000 0.00140 -0.00219 1.98986 D1 -0.00212 -0.00007 0.00000 0.00687 0.00676 0.00464 D2 -2.97884 -0.00060 0.00000 0.03806 0.03796 -2.94088 D3 2.98117 0.00049 0.00000 -0.02388 -0.02399 2.95719 D4 0.00445 -0.00004 0.00000 0.00731 0.00721 0.01166 D5 -2.90469 -0.00256 0.00000 0.09151 0.09147 -2.81322 D6 -0.00589 0.00001 0.00000 0.00021 0.00027 -0.00562 D7 1.93268 0.00190 0.00000 -0.01171 -0.01195 1.92073 D8 0.40198 -0.00315 0.00000 0.12175 0.12132 0.52331 D9 -2.98240 -0.00058 0.00000 0.03044 0.03013 -2.95227 D10 -1.04383 0.00131 0.00000 0.01852 0.01790 -1.02593 D11 -0.42839 0.00291 0.00000 -0.12850 -0.12807 -0.55646 D12 2.99534 0.00083 0.00000 -0.02328 -0.02331 2.97203 D13 1.07265 -0.00166 0.00000 -0.03514 -0.03462 1.03803 D14 2.88508 0.00235 0.00000 -0.09793 -0.09786 2.78721 D15 0.02563 0.00027 0.00000 0.00729 0.00690 0.03252 D16 -1.89707 -0.00222 0.00000 -0.00456 -0.00442 -1.90148 D17 2.06837 -0.00047 0.00000 0.08104 0.08066 2.14903 D18 -1.33331 0.00137 0.00000 -0.01775 -0.01820 -1.35150 D19 -3.06371 0.00054 0.00000 0.00373 0.00377 -3.05994 D20 1.22087 0.00085 0.00000 0.01838 0.01775 1.23862 D21 -0.91987 0.00144 0.00000 0.01138 0.01126 -0.90861 D22 1.02960 -0.00045 0.00000 0.00710 0.00755 1.03714 D23 -0.96900 -0.00015 0.00000 0.02175 0.02153 -0.94747 D24 -3.10975 0.00044 0.00000 0.01475 0.01504 -3.09471 D25 2.12643 0.00014 0.00000 0.01397 0.01553 2.14196 D26 0.89730 -0.00176 0.00000 -0.00439 -0.00426 0.89305 D27 -1.23768 -0.00118 0.00000 -0.01285 -0.01203 -1.24971 D28 3.04096 -0.00101 0.00000 0.00177 0.00115 3.04211 D29 3.09087 -0.00055 0.00000 -0.00965 -0.01012 3.08074 D30 0.95589 0.00003 0.00000 -0.01811 -0.01790 0.93799 D31 -1.04866 0.00020 0.00000 -0.00350 -0.00472 -1.05338 D32 0.01086 0.00018 0.00000 -0.00294 -0.00287 0.00799 D33 -0.44444 0.00092 0.00000 -0.00909 -0.00874 -0.45318 D34 1.68956 0.00024 0.00000 0.07581 0.07561 1.76516 D35 -1.68365 0.00058 0.00000 -0.05555 -0.05527 -1.73891 D36 0.46699 -0.00044 0.00000 0.00435 0.00402 0.47100 D37 0.01168 0.00031 0.00000 -0.00180 -0.00185 0.00983 D38 2.14568 -0.00037 0.00000 0.08310 0.08250 2.22818 D39 -1.22752 -0.00003 0.00000 -0.04826 -0.04838 -1.27590 D40 1.71936 -0.00102 0.00000 0.05310 0.05279 1.77215 D41 1.26405 -0.00027 0.00000 0.04695 0.04693 1.31098 D42 -2.88514 -0.00095 0.00000 0.13185 0.13127 -2.75386 D43 0.02484 -0.00062 0.00000 0.00049 0.00040 0.02524 D44 -1.70019 -0.00010 0.00000 -0.08034 -0.07997 -1.78016 D45 -2.15550 0.00065 0.00000 -0.08649 -0.08584 -2.24133 D46 -0.02149 -0.00003 0.00000 -0.00159 -0.00149 -0.02299 D47 2.88849 0.00031 0.00000 -0.13295 -0.13237 2.75612 Item Value Threshold Converged? Maximum Force 0.017016 0.000450 NO RMS Force 0.002713 0.000300 NO Maximum Displacement 0.110932 0.001800 NO RMS Displacement 0.028365 0.001200 NO Predicted change in Energy= 6.520572D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.366845 -0.517677 -0.296007 2 1 0 -2.008740 -0.921872 -1.078715 3 6 0 -1.144898 0.895312 -0.287278 4 1 0 -1.633379 1.487568 -1.060432 5 6 0 -0.179780 1.446078 0.505727 6 1 0 0.095605 1.020120 1.465452 7 1 0 0.100429 2.487490 0.405589 8 6 0 -0.630625 -1.347264 0.496041 9 1 0 -0.221888 -1.037338 1.451335 10 1 0 -0.664474 -2.422130 0.376651 11 6 0 1.553691 0.467287 -0.229139 12 1 0 2.124689 0.955906 0.550828 13 1 0 1.486506 1.042776 -1.145581 14 6 0 1.363136 -0.883995 -0.236061 15 1 0 1.119984 -1.411450 -1.149871 16 1 0 1.754222 -1.518813 0.547946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089970 0.000000 3 C 1.430341 2.162118 0.000000 4 H 2.162497 2.438572 1.089563 0.000000 5 C 2.430686 3.385667 1.365157 2.137177 0.000000 6 H 2.757955 3.830455 2.150927 3.096447 1.085518 7 H 3.417039 4.274985 2.136804 2.480957 1.083089 8 C 1.362929 2.135419 2.430476 3.385911 2.829508 9 H 2.152714 3.099569 2.758598 3.830983 2.657688 10 H 2.138395 2.485139 3.417167 4.276648 3.900592 11 C 3.082881 3.916945 2.732941 3.448106 2.122022 12 H 3.883219 4.823557 3.375840 4.123336 2.356455 13 H 3.361310 4.010120 2.771772 3.152582 2.380332 14 C 2.755101 3.475781 3.075515 3.909348 2.891381 15 H 2.777091 3.167596 3.345880 3.999164 3.549065 16 H 3.384611 4.142735 3.864001 4.806355 3.540160 6 7 8 9 10 6 H 0.000000 7 H 1.810112 0.000000 8 C 2.659263 3.904864 0.000000 9 H 2.081859 3.690784 1.084301 0.000000 10 H 3.689484 4.968931 1.082005 1.807892 0.000000 11 C 2.302884 2.568281 2.930822 2.870640 3.692691 12 H 2.226622 2.542533 3.591567 3.207859 4.384164 13 H 2.958481 2.532694 3.590189 3.740249 4.353099 14 C 2.850866 3.656919 2.173862 2.320156 2.617723 15 H 3.715078 4.319801 2.403701 2.950738 2.556566 16 H 3.168440 4.336561 2.391573 2.225521 2.587550 11 12 13 14 15 11 C 0.000000 12 H 1.083113 0.000000 13 H 1.084236 1.814559 0.000000 14 C 1.364670 2.141120 2.134219 0.000000 15 H 2.136704 3.083210 2.481448 1.082765 0.000000 16 H 2.142118 2.502297 3.082441 1.081947 1.815591 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 -1.337674 -0.583044 -0.282857 2 1 0 -1.968135 -1.017710 -1.058498 3 6 0 -1.183356 0.838933 -0.276351 4 1 0 -1.708053 1.406910 -1.043973 5 6 0 -0.236944 1.435437 0.506043 6 1 0 0.069032 1.023463 1.462602 7 1 0 -0.007895 2.489002 0.402986 8 6 0 -0.553996 -1.376248 0.500884 9 1 0 -0.150009 -1.046811 1.451660 10 1 0 -0.537804 -2.451547 0.381703 11 6 0 1.533068 0.540250 -0.248065 12 1 0 2.088656 1.055857 0.525631 13 1 0 1.428380 1.111538 -1.163617 14 6 0 1.407178 -0.818592 -0.253101 15 1 0 1.179420 -1.357389 -1.164256 16 1 0 1.836750 -1.433728 0.526441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4024343 3.8126135 2.4256620 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9049022955 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999706 0.000126 -0.005696 -0.023570 Ang= 2.78 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) = 0.112243759037 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183469 0.004857864 -0.002449543 2 1 -0.000267724 0.000209907 0.000085944 3 6 -0.001475582 -0.004806249 -0.002860833 4 1 -0.000254800 -0.000127930 0.000022067 5 6 -0.009025282 0.008650127 0.007004242 6 1 0.000262261 -0.000371555 0.000258262 7 1 0.000095848 0.000109237 0.000147861 8 6 -0.008431204 -0.005472484 0.005676296 9 1 0.000107589 0.000414554 0.000299494 10 1 -0.000393898 -0.000144387 0.000166590 11 6 0.012678630 -0.002077912 -0.005758105 12 1 -0.000458246 0.000135512 0.000775743 13 1 -0.001351604 0.000689850 0.000226514 14 6 0.010723902 -0.001640062 -0.004438436 15 1 -0.001345612 -0.000318147 0.000239674 16 1 -0.000680809 -0.000108325 0.000604230 ------------------------------------------------------------------- Cartesian Forces: Max 0.012678630 RMS 0.003937779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008535205 RMS 0.001578018 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 --- -0.02451 0.00165 0.00590 0.00808 0.01056 Eigenvalues --- 0.01141 0.01323 0.01480 0.01526 0.01860 Eigenvalues --- 0.02109 0.02280 0.02585 0.02614 0.02972 Eigenvalues --- 0.03360 0.03840 0.04289 0.04621 0.05365 Eigenvalues --- 0.05810 0.06054 0.06564 0.07996 0.09033 Eigenvalues --- 0.10752 0.10979 0.12086 0.21842 0.22776 Eigenvalues --- 0.24998 0.26117 0.26424 0.27086 0.27247 Eigenvalues --- 0.27360 0.27683 0.27949 0.40116 0.61289 Eigenvalues --- 0.62791 0.70407 Eigenvectors required to have negative eigenvalues: R13 R8 D8 D11 D5 1 0.52127 0.50253 -0.23673 0.22010 -0.19112 D42 D14 D47 A12 D17 1 -0.18197 0.17712 0.17605 0.16159 -0.13194 RFO step: Lambda0=4.775919238D-03 Lambda=-9.15757616D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.940 Iteration 1 RMS(Cart)= 0.02495275 RMS(Int)= 0.00122753 Iteration 2 RMS(Cart)= 0.00093125 RMS(Int)= 0.00068954 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00068954 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05974 0.00002 0.00000 -0.00044 -0.00044 2.05931 R2 2.70295 -0.00183 0.00000 -0.04398 -0.04392 2.65903 R3 2.57556 0.00377 0.00000 0.03142 0.03141 2.60697 R4 2.05898 0.00003 0.00000 -0.00045 -0.00045 2.05853 R5 2.57977 0.00392 0.00000 0.03200 0.03206 2.61183 R6 2.05133 0.00009 0.00000 0.00111 0.00208 2.05341 R7 2.04674 0.00012 0.00000 0.00079 0.00079 2.04754 R8 4.01004 0.00854 0.00000 -0.14013 -0.14003 3.87001 R9 4.35182 0.00258 0.00000 0.02556 0.02481 4.37663 R10 4.20771 0.00122 0.00000 0.10382 0.10403 4.31173 R11 2.04903 -0.00013 0.00000 0.00168 0.00271 2.05174 R12 2.04469 0.00014 0.00000 0.00069 0.00069 2.04538 R13 4.10800 0.00830 0.00000 -0.17569 -0.17551 3.93250 R14 4.38446 0.00227 0.00000 0.01066 0.01002 4.39448 R15 2.04679 -0.00012 0.00000 0.00142 0.00136 2.04814 R16 2.04891 0.00026 0.00000 0.00054 0.00054 2.04945 R17 2.57885 0.00407 0.00000 0.03650 0.03645 2.61530 R18 2.04613 0.00025 0.00000 0.00066 0.00066 2.04678 R19 2.04458 0.00026 0.00000 0.00140 0.00140 2.04598 A1 2.05115 -0.00038 0.00000 0.01769 0.01779 2.06894 A2 2.10565 -0.00007 0.00000 -0.00990 -0.00982 2.09582 A3 2.11056 0.00060 0.00000 -0.00915 -0.00935 2.10120 A4 2.05226 -0.00041 0.00000 0.01778 0.01783 2.07009 A5 2.10807 0.00063 0.00000 -0.00853 -0.00865 2.09942 A6 2.10581 -0.00007 0.00000 -0.01010 -0.01003 2.09578 A7 2.13484 0.00036 0.00000 -0.01390 -0.01565 2.11919 A8 2.11427 0.00021 0.00000 -0.01352 -0.01403 2.10024 A9 1.76223 0.00077 0.00000 0.00150 0.00147 1.76369 A10 1.97513 -0.00001 0.00000 -0.00150 -0.00307 1.97207 A11 1.77230 0.00017 0.00000 0.00278 0.00274 1.77504 A12 1.44983 0.00269 0.00000 -0.06982 -0.06963 1.38020 A13 2.14318 0.00020 0.00000 -0.01484 -0.01672 2.12647 A14 2.12192 0.00020 0.00000 -0.01440 -0.01500 2.10691 A15 1.74162 0.00095 0.00000 0.00811 0.00808 1.74971 A16 1.97463 0.00002 0.00000 0.00184 -0.00030 1.97433 A17 1.77546 0.00015 0.00000 -0.00396 -0.00400 1.77146 A18 1.54398 -0.00067 0.00000 0.04462 0.04455 1.58853 A19 1.56807 -0.00001 0.00000 0.04145 0.04227 1.61033 A20 1.92242 -0.00058 0.00000 0.00125 0.00130 1.92371 A21 2.04353 -0.00047 0.00000 0.04127 0.04082 2.08435 A22 1.72443 -0.00002 0.00000 0.00050 0.00122 1.72565 A23 1.98438 -0.00020 0.00000 -0.00088 -0.00307 1.98131 A24 2.12229 0.00078 0.00000 -0.01948 -0.02025 2.10205 A25 2.10904 -0.00010 0.00000 -0.01235 -0.01359 2.09545 A26 1.91492 -0.00072 0.00000 0.00428 0.00408 1.91901 A27 1.54524 0.00005 0.00000 0.04887 0.04995 1.59519 A28 1.53323 -0.00011 0.00000 0.04093 0.04102 1.57425 A29 1.72860 -0.00011 0.00000 -0.00428 -0.00325 1.72535 A30 2.01328 -0.00046 0.00000 0.05355 0.05294 2.06621 A31 1.24628 -0.00001 0.00000 0.04036 0.04068 1.28696 A32 2.11530 -0.00014 0.00000 -0.01301 -0.01459 2.10072 A33 2.12567 0.00052 0.00000 -0.01814 -0.01920 2.10647 A34 1.98986 -0.00011 0.00000 -0.00016 -0.00249 1.98737 D1 0.00464 -0.00008 0.00000 -0.00028 -0.00031 0.00434 D2 -2.94088 -0.00091 0.00000 0.00560 0.00556 -2.93533 D3 2.95719 0.00078 0.00000 -0.00933 -0.00937 2.94781 D4 0.01166 -0.00005 0.00000 -0.00345 -0.00351 0.00815 D5 -2.81322 -0.00152 0.00000 0.10009 0.09998 -2.71324 D6 -0.00562 0.00007 0.00000 -0.00190 -0.00170 -0.00733 D7 1.92073 0.00101 0.00000 -0.00693 -0.00709 1.91364 D8 0.52331 -0.00238 0.00000 0.10644 0.10621 0.62952 D9 -2.95227 -0.00079 0.00000 0.00445 0.00453 -2.94775 D10 -1.02593 0.00016 0.00000 -0.00057 -0.00086 -1.02678 D11 -0.55646 0.00239 0.00000 -0.09833 -0.09816 -0.65462 D12 2.97203 0.00063 0.00000 -0.00671 -0.00680 2.96523 D13 1.03803 -0.00023 0.00000 -0.00536 -0.00516 1.03286 D14 2.78721 0.00157 0.00000 -0.09539 -0.09533 2.69188 D15 0.03252 -0.00019 0.00000 -0.00377 -0.00398 0.02855 D16 -1.90148 -0.00105 0.00000 -0.00242 -0.00234 -1.90382 D17 2.14903 -0.00114 0.00000 0.04447 0.04446 2.19349 D18 -1.35150 0.00053 0.00000 -0.04272 -0.04276 -1.39426 D19 -3.05994 0.00040 0.00000 0.00143 0.00146 -3.05848 D20 1.23862 0.00059 0.00000 0.00423 0.00360 1.24222 D21 -0.90861 0.00084 0.00000 -0.00066 -0.00090 -0.90950 D22 1.03714 -0.00020 0.00000 0.01451 0.01514 1.05228 D23 -0.94747 -0.00001 0.00000 0.01731 0.01727 -0.93020 D24 -3.09471 0.00024 0.00000 0.01242 0.01278 -3.08193 D25 2.14196 0.00014 0.00000 0.01959 0.02010 2.16206 D26 0.89305 -0.00098 0.00000 0.01144 0.01172 0.90477 D27 -1.24971 -0.00070 0.00000 0.00462 0.00519 -1.24451 D28 3.04211 -0.00059 0.00000 0.00918 0.00897 3.05108 D29 3.08074 -0.00035 0.00000 -0.00252 -0.00293 3.07781 D30 0.93799 -0.00007 0.00000 -0.00933 -0.00946 0.92853 D31 -1.05338 0.00004 0.00000 -0.00477 -0.00568 -1.05906 D32 0.00799 0.00010 0.00000 -0.00540 -0.00549 0.00250 D33 -0.45318 0.00040 0.00000 -0.00648 -0.00525 -0.45843 D34 1.76516 -0.00040 0.00000 0.05303 0.05331 1.81848 D35 -1.73891 0.00049 0.00000 -0.05169 -0.05093 -1.78984 D36 0.47100 -0.00015 0.00000 -0.00492 -0.00615 0.46485 D37 0.00983 0.00016 0.00000 -0.00600 -0.00591 0.00392 D38 2.22818 -0.00065 0.00000 0.05351 0.05265 2.28083 D39 -1.27590 0.00024 0.00000 -0.05121 -0.05159 -1.32749 D40 1.77215 -0.00078 0.00000 0.04268 0.04182 1.81397 D41 1.31098 -0.00047 0.00000 0.04161 0.04206 1.35304 D42 -2.75386 -0.00128 0.00000 0.10111 0.10062 -2.65324 D43 0.02524 -0.00039 0.00000 -0.00360 -0.00362 0.02162 D44 -1.78016 0.00057 0.00000 -0.05266 -0.05306 -1.83322 D45 -2.24133 0.00087 0.00000 -0.05374 -0.05282 -2.29416 D46 -0.02299 0.00007 0.00000 0.00577 0.00574 -0.01725 D47 2.75612 0.00096 0.00000 -0.09895 -0.09850 2.65762 Item Value Threshold Converged? Maximum Force 0.008535 0.000450 NO RMS Force 0.001578 0.000300 NO Maximum Displacement 0.097138 0.001800 NO RMS Displacement 0.024931 0.001200 NO Predicted change in Energy= 2.254963D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.353584 -0.507308 -0.302035 2 1 0 -1.995569 -0.930537 -1.074217 3 6 0 -1.138918 0.883294 -0.293895 4 1 0 -1.624621 1.490503 -1.056798 5 6 0 -0.151884 1.431594 0.503219 6 1 0 0.058357 1.039703 1.494661 7 1 0 0.125426 2.473122 0.392269 8 6 0 -0.588326 -1.336260 0.491931 9 1 0 -0.256475 -1.035694 1.481047 10 1 0 -0.621257 -2.410399 0.362848 11 6 0 1.510822 0.479709 -0.220174 12 1 0 2.129236 0.939287 0.542088 13 1 0 1.480333 1.039680 -1.148447 14 6 0 1.311733 -0.889819 -0.229856 15 1 0 1.108982 -1.407014 -1.159659 16 1 0 1.753379 -1.517864 0.533503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089740 0.000000 3 C 1.407097 2.152379 0.000000 4 H 2.152761 2.449355 1.089325 0.000000 5 C 2.419061 3.386316 1.382121 2.146177 0.000000 6 H 2.759517 3.834004 2.157977 3.089591 1.086617 7 H 3.398896 4.270140 2.144047 2.475479 1.083509 8 C 1.379551 2.144239 2.418076 3.385713 2.802074 9 H 2.159217 3.092713 2.758920 3.833295 2.656049 10 H 2.144790 2.478685 3.398190 4.270734 3.873102 11 C 3.030796 3.874656 2.681313 3.398918 2.047919 12 H 3.864610 4.808606 3.373845 4.117246 2.333963 13 H 3.337764 3.996143 2.759563 3.138850 2.354937 14 C 2.693592 3.413626 3.025512 3.869359 2.840516 15 H 2.758482 3.142064 3.323870 3.984818 3.523158 16 H 3.372323 4.121204 3.849094 4.794811 3.511445 6 7 8 9 10 6 H 0.000000 7 H 1.809545 0.000000 8 C 2.658734 3.876953 0.000000 9 H 2.099185 3.693653 1.085733 0.000000 10 H 3.694060 4.940362 1.082369 1.809212 0.000000 11 C 2.316011 2.503618 2.865530 2.883390 3.638461 12 H 2.281670 2.527914 3.544823 3.236327 4.337941 13 H 3.001339 2.502866 3.551799 3.773316 4.313205 14 C 2.875407 3.619908 2.080988 2.325456 2.529804 15 H 3.759741 4.293171 2.369306 2.995944 2.513669 16 H 3.215287 4.312556 2.349104 2.273728 2.542565 11 12 13 14 15 11 C 0.000000 12 H 1.083831 0.000000 13 H 1.084522 1.813577 0.000000 14 C 1.383957 2.147053 2.143642 0.000000 15 H 2.145654 3.072782 2.474740 1.083112 0.000000 16 H 2.148758 2.485746 3.073197 1.082686 1.815029 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 -1.318803 -0.590927 -0.276450 2 1 0 -1.948592 -1.054162 -1.035602 3 6 0 -1.190205 0.810277 -0.273072 4 1 0 -1.727417 1.385170 -1.026419 5 6 0 -0.223314 1.419661 0.504123 6 1 0 0.030250 1.043053 1.491345 7 1 0 -0.013024 2.476130 0.387320 8 6 0 -0.488331 -1.369852 0.502494 9 1 0 -0.156172 -1.047827 1.484729 10 1 0 -0.457486 -2.444181 0.374479 11 6 0 1.480323 0.570972 -0.251737 12 1 0 2.084152 1.069018 0.497951 13 1 0 1.397014 1.126525 -1.179427 14 6 0 1.365938 -0.808240 -0.256973 15 1 0 1.177143 -1.338427 -1.182387 16 1 0 1.860480 -1.406645 0.497711 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4417685 3.9504882 2.4953611 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 144.5193283069 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000495 -0.004695 -0.006968 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111660144469 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005593542 0.015491112 -0.007888302 2 1 -0.000964380 0.000103999 0.000670771 3 6 -0.009487936 -0.012888560 -0.007902812 4 1 -0.000862204 0.000178402 0.000607853 5 6 0.018824442 -0.000347370 0.002204536 6 1 -0.001216187 0.000335766 0.000973250 7 1 -0.000424143 0.000500654 0.000481275 8 6 0.019464739 -0.005345926 0.002032328 9 1 -0.001605560 0.000058919 0.001056988 10 1 -0.000910169 -0.000493364 0.000537659 11 6 -0.007975778 0.020036648 0.004366494 12 1 0.001539456 -0.000313683 0.000085662 13 1 0.000701778 -0.000076889 -0.000877356 14 6 -0.014054104 -0.016800186 0.004688129 15 1 0.000824722 -0.000217443 -0.000963317 16 1 0.001738866 -0.000222080 -0.000073159 ------------------------------------------------------------------- Cartesian Forces: Max 0.020036648 RMS 0.007112440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015062081 RMS 0.002876163 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 --- -0.07914 0.00166 0.00649 0.00820 0.01056 Eigenvalues --- 0.01206 0.01372 0.01486 0.01546 0.01862 Eigenvalues --- 0.02106 0.02282 0.02577 0.02781 0.02966 Eigenvalues --- 0.03342 0.03840 0.04285 0.04780 0.05355 Eigenvalues --- 0.05790 0.06188 0.06519 0.07945 0.09047 Eigenvalues --- 0.10740 0.10975 0.12072 0.21751 0.22703 Eigenvalues --- 0.24961 0.26116 0.26417 0.27076 0.27239 Eigenvalues --- 0.27346 0.27681 0.27947 0.39507 0.61271 Eigenvalues --- 0.62750 0.69081 Eigenvectors required to have negative eigenvalues: R13 R8 D8 D5 D11 1 -0.55394 -0.50942 0.22315 0.20095 -0.19143 D14 A12 D42 D47 R2 1 -0.17212 -0.17037 0.15022 -0.14346 -0.13691 RFO step: Lambda0=4.079668520D-03 Lambda=-1.32070442D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01644816 RMS(Int)= 0.00035768 Iteration 2 RMS(Cart)= 0.00028717 RMS(Int)= 0.00020095 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00020095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05931 0.00005 0.00000 0.00053 0.00053 2.05984 R2 2.65903 -0.00756 0.00000 0.00742 0.00746 2.66649 R3 2.60697 0.01337 0.00000 -0.00260 -0.00258 2.60439 R4 2.05853 0.00006 0.00000 0.00081 0.00081 2.05934 R5 2.61183 0.01280 0.00000 -0.00458 -0.00455 2.60728 R6 2.05341 0.00068 0.00000 -0.00148 -0.00125 2.05216 R7 2.04754 0.00032 0.00000 -0.00224 -0.00224 2.04530 R8 3.87001 -0.00808 0.00000 0.11564 0.11563 3.98564 R9 4.37663 -0.00190 0.00000 0.03142 0.03137 4.40799 R10 4.31173 -0.00010 0.00000 -0.00007 -0.00013 4.31160 R11 2.05174 0.00084 0.00000 -0.00092 -0.00078 2.05096 R12 2.04538 0.00045 0.00000 -0.00128 -0.00128 2.04410 R13 3.93250 -0.00913 0.00000 0.09523 0.09529 4.02779 R14 4.39448 -0.00109 0.00000 0.02317 0.02304 4.41752 R15 2.04814 0.00128 0.00000 -0.00067 -0.00069 2.04745 R16 2.04945 0.00069 0.00000 -0.00129 -0.00129 2.04816 R17 2.61530 0.01506 0.00000 -0.00570 -0.00575 2.60956 R18 2.04678 0.00078 0.00000 -0.00020 -0.00020 2.04658 R19 2.04598 0.00079 0.00000 -0.00025 -0.00025 2.04573 A1 2.06894 -0.00042 0.00000 -0.00548 -0.00552 2.06342 A2 2.09582 -0.00009 0.00000 0.00046 0.00041 2.09623 A3 2.10120 0.00059 0.00000 0.00906 0.00891 2.11011 A4 2.07009 -0.00039 0.00000 -0.00575 -0.00581 2.06429 A5 2.09942 0.00054 0.00000 0.00961 0.00946 2.10888 A6 2.09578 -0.00007 0.00000 0.00054 0.00048 2.09626 A7 2.11919 -0.00074 0.00000 0.00581 0.00491 2.12410 A8 2.10024 0.00034 0.00000 0.00968 0.00956 2.10980 A9 1.76369 -0.00132 0.00000 -0.01746 -0.01748 1.74621 A10 1.97207 -0.00029 0.00000 0.00585 0.00554 1.97761 A11 1.77504 0.00026 0.00000 0.00815 0.00816 1.78321 A12 1.38020 -0.00252 0.00000 0.03464 0.03482 1.41502 A13 2.12647 -0.00127 0.00000 0.00104 0.00071 2.12718 A14 2.10691 0.00008 0.00000 0.00534 0.00536 2.11227 A15 1.74971 -0.00127 0.00000 -0.01157 -0.01160 1.73811 A16 1.97433 0.00004 0.00000 0.00588 0.00566 1.97999 A17 1.77146 0.00064 0.00000 0.01429 0.01422 1.78567 A18 1.58853 0.00093 0.00000 -0.01909 -0.01906 1.56947 A19 1.61033 0.00015 0.00000 -0.03452 -0.03426 1.57607 A20 1.92371 -0.00026 0.00000 -0.00427 -0.00427 1.91945 A21 2.08435 0.00060 0.00000 -0.03695 -0.03709 2.04727 A22 1.72565 -0.00061 0.00000 -0.00428 -0.00400 1.72165 A23 1.98131 0.00028 0.00000 0.01024 0.00930 1.99061 A24 2.10205 -0.00067 0.00000 0.00677 0.00649 2.10854 A25 2.09545 0.00004 0.00000 0.01053 0.00989 2.10534 A26 1.91901 0.00001 0.00000 -0.00140 -0.00146 1.91755 A27 1.59519 0.00015 0.00000 -0.03063 -0.03044 1.56475 A28 1.57425 0.00062 0.00000 -0.01241 -0.01233 1.56193 A29 1.72535 -0.00054 0.00000 -0.00156 -0.00130 1.72405 A30 2.06621 0.00063 0.00000 -0.03249 -0.03261 2.03360 A31 1.28696 0.00061 0.00000 -0.00787 -0.00793 1.27904 A32 2.10072 -0.00002 0.00000 0.00797 0.00757 2.10828 A33 2.10647 -0.00045 0.00000 0.00521 0.00502 2.11149 A34 1.98737 0.00015 0.00000 0.00624 0.00574 1.99311 D1 0.00434 -0.00005 0.00000 -0.00347 -0.00348 0.00086 D2 -2.93533 -0.00047 0.00000 -0.02807 -0.02810 -2.96342 D3 2.94781 0.00042 0.00000 0.01949 0.01950 2.96731 D4 0.00815 -0.00001 0.00000 -0.00511 -0.00512 0.00303 D5 -2.71324 0.00267 0.00000 -0.03287 -0.03280 -2.74604 D6 -0.00733 -0.00049 0.00000 0.00220 0.00222 -0.00511 D7 1.91364 -0.00055 0.00000 0.01393 0.01381 1.92745 D8 0.62952 0.00223 0.00000 -0.05553 -0.05555 0.57396 D9 -2.94775 -0.00092 0.00000 -0.02046 -0.02054 -2.96829 D10 -1.02678 -0.00098 0.00000 -0.00873 -0.00895 -1.03573 D11 -0.65462 -0.00145 0.00000 0.06696 0.06703 -0.58759 D12 2.96523 0.00031 0.00000 0.01305 0.01309 2.97832 D13 1.03286 0.00076 0.00000 0.01103 0.01124 1.04410 D14 2.69188 -0.00185 0.00000 0.04270 0.04267 2.73455 D15 0.02855 -0.00009 0.00000 -0.01121 -0.01128 0.01727 D16 -1.90382 0.00036 0.00000 -0.01323 -0.01313 -1.91695 D17 2.19349 0.00053 0.00000 -0.04568 -0.04564 2.14785 D18 -1.39426 -0.00094 0.00000 0.00558 0.00561 -1.38865 D19 -3.05848 0.00022 0.00000 0.00158 0.00149 -3.05699 D20 1.24222 -0.00012 0.00000 -0.00643 -0.00664 1.23558 D21 -0.90950 -0.00017 0.00000 -0.00072 -0.00089 -0.91040 D22 1.05228 0.00026 0.00000 -0.00533 -0.00521 1.04707 D23 -0.93020 -0.00008 0.00000 -0.01334 -0.01333 -0.94354 D24 -3.08193 -0.00013 0.00000 -0.00763 -0.00759 -3.08952 D25 2.16206 0.00020 0.00000 -0.00996 -0.00948 2.15258 D26 0.90477 0.00020 0.00000 -0.00218 -0.00214 0.90263 D27 -1.24451 0.00015 0.00000 0.00322 0.00329 -1.24123 D28 3.05108 -0.00002 0.00000 -0.00222 -0.00231 3.04877 D29 3.07781 0.00004 0.00000 0.00444 0.00439 3.08220 D30 0.92853 0.00000 0.00000 0.00984 0.00981 0.93835 D31 -1.05906 -0.00018 0.00000 0.00440 0.00422 -1.05484 D32 0.00250 -0.00009 0.00000 0.00143 0.00147 0.00397 D33 -0.45843 -0.00026 0.00000 0.00553 0.00566 -0.45277 D34 1.81848 0.00009 0.00000 -0.03431 -0.03429 1.78418 D35 -1.78984 -0.00065 0.00000 0.01549 0.01558 -1.77426 D36 0.46485 0.00016 0.00000 -0.00392 -0.00406 0.46080 D37 0.00392 -0.00001 0.00000 0.00018 0.00013 0.00405 D38 2.28083 0.00034 0.00000 -0.03966 -0.03982 2.24101 D39 -1.32749 -0.00040 0.00000 0.01014 0.01006 -1.31743 D40 1.81397 0.00056 0.00000 -0.02229 -0.02237 1.79160 D41 1.35304 0.00039 0.00000 -0.01818 -0.01818 1.33485 D42 -2.65324 0.00074 0.00000 -0.05803 -0.05813 -2.71138 D43 0.02162 0.00000 0.00000 -0.00823 -0.00826 0.01337 D44 -1.83322 -0.00013 0.00000 0.04275 0.04281 -1.79041 D45 -2.29416 -0.00030 0.00000 0.04686 0.04700 -2.24715 D46 -0.01725 0.00006 0.00000 0.00701 0.00705 -0.01020 D47 2.65762 -0.00069 0.00000 0.05681 0.05693 2.71454 Item Value Threshold Converged? Maximum Force 0.015062 0.000450 NO RMS Force 0.002876 0.000300 NO Maximum Displacement 0.063123 0.001800 NO RMS Displacement 0.016444 0.001200 NO Predicted change in Energy= 1.470502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352747 -0.508776 -0.306427 2 1 0 -2.000876 -0.926213 -1.077022 3 6 0 -1.138150 0.885834 -0.298426 4 1 0 -1.629617 1.488143 -1.062133 5 6 0 -0.172936 1.448086 0.511415 6 1 0 0.066512 1.033473 1.486125 7 1 0 0.096962 2.491474 0.411801 8 6 0 -0.606707 -1.344287 0.496529 9 1 0 -0.246341 -1.031241 1.471238 10 1 0 -0.654660 -2.418625 0.380087 11 6 0 1.543589 0.472077 -0.229726 12 1 0 2.141775 0.940819 0.542511 13 1 0 1.479844 1.044709 -1.147733 14 6 0 1.343064 -0.894181 -0.237447 15 1 0 1.109717 -1.415155 -1.157791 16 1 0 1.768204 -1.524140 0.533483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090019 0.000000 3 C 1.411047 2.152678 0.000000 4 H 2.153006 2.442780 1.089755 0.000000 5 C 2.426959 3.391429 1.379713 2.144663 0.000000 6 H 2.757911 3.831995 2.158155 3.094705 1.085955 7 H 3.408666 4.277628 2.146626 2.481981 1.082324 8 C 1.378185 2.143491 2.426484 3.390934 2.825903 9 H 2.158054 3.095651 2.757210 3.831282 2.659645 10 H 2.146195 2.482490 3.407872 4.277076 3.898815 11 C 3.058876 3.903378 2.714339 3.434317 2.109110 12 H 3.877332 4.823925 3.386459 4.134954 2.369847 13 H 3.338365 4.000618 2.756892 3.142086 2.376377 14 C 2.724095 3.447876 3.054275 3.897745 2.888818 15 H 2.758636 3.149822 3.329559 3.992774 3.553815 16 H 3.387735 4.142126 3.866127 4.813006 3.550020 6 7 8 9 10 6 H 0.000000 7 H 1.811316 0.000000 8 C 2.662005 3.900691 0.000000 9 H 2.088335 3.694561 1.085320 0.000000 10 H 3.695997 4.967395 1.081693 1.811677 0.000000 11 C 2.332610 2.565590 2.906957 2.890864 3.682436 12 H 2.281602 2.569606 3.574629 3.233365 4.374048 13 H 2.989121 2.537250 3.572757 3.761422 4.345691 14 C 2.883772 3.665645 2.131413 2.337649 2.587698 15 H 3.751580 4.330248 2.384933 2.982965 2.546575 16 H 3.216313 4.351208 2.381998 2.276121 2.587258 11 12 13 14 15 11 C 0.000000 12 H 1.083464 0.000000 13 H 1.083840 1.818206 0.000000 14 C 1.380917 2.147906 2.146305 0.000000 15 H 2.147370 3.083308 2.487575 1.083004 0.000000 16 H 2.148912 2.493123 3.083606 1.082555 1.818210 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 -1.299646 -0.634105 -0.286628 2 1 0 -1.916381 -1.112786 -1.047314 3 6 0 -1.215911 0.774453 -0.284627 4 1 0 -1.771657 1.325699 -1.042808 5 6 0 -0.296472 1.427002 0.510621 6 1 0 -0.006273 1.039879 1.482845 7 1 0 -0.126392 2.490650 0.405023 8 6 0 -0.468187 -1.393677 0.507803 9 1 0 -0.125447 -1.045044 1.476773 10 1 0 -0.417342 -2.468205 0.394377 11 6 0 1.493404 0.612646 -0.251948 12 1 0 2.055658 1.137759 0.510955 13 1 0 1.364161 1.173670 -1.170239 14 6 0 1.421040 -0.766372 -0.253926 15 1 0 1.224872 -1.310003 -1.169831 16 1 0 1.913429 -1.351303 0.512451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3927541 3.8581651 2.4498615 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9832318259 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.000651 0.003636 -0.015856 Ang= 1.87 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) = 0.112862496847 A.U. after 15 cycles NFock= 14 Conv=0.18D-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 -0.000218876 -0.001324304 0.000093958 2 1 0.000096911 -0.000028924 -0.000092847 3 6 0.000509177 0.001466382 0.000388200 4 1 0.000118786 -0.000000033 -0.000103459 5 6 -0.001627183 0.000301136 0.000420450 6 1 0.000267129 -0.000114959 -0.000282781 7 1 0.000186007 -0.000181712 -0.000091686 8 6 -0.000749515 0.000217211 0.000289831 9 1 0.000157311 -0.000036629 -0.000148578 10 1 0.000164088 0.000038210 0.000010635 11 6 0.001495591 -0.001097747 -0.000605607 12 1 -0.000506513 0.000055112 0.000081195 13 1 -0.000341505 -0.000012719 0.000191838 14 6 0.001081361 0.000637683 -0.000347388 15 1 -0.000267712 0.000057869 0.000095019 16 1 -0.000365056 0.000023423 0.000101222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001627183 RMS 0.000549487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001070186 RMS 0.000198210 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 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08986 0.00165 0.00634 0.00819 0.01043 Eigenvalues --- 0.01172 0.01357 0.01486 0.01528 0.01852 Eigenvalues --- 0.02107 0.02315 0.02586 0.02764 0.02998 Eigenvalues --- 0.03353 0.03848 0.04294 0.04810 0.05365 Eigenvalues --- 0.05803 0.06204 0.06554 0.07974 0.09127 Eigenvalues --- 0.10747 0.10986 0.12084 0.21803 0.22741 Eigenvalues --- 0.24981 0.26117 0.26420 0.27082 0.27242 Eigenvalues --- 0.27349 0.27683 0.27948 0.39600 0.61282 Eigenvalues --- 0.62760 0.69121 Eigenvectors required to have negative eigenvalues: R13 R8 D8 D5 D11 1 -0.54472 -0.51550 0.21918 0.19716 -0.19267 D14 A12 D42 D47 R2 1 -0.17333 -0.17243 0.15389 -0.14754 -0.14363 RFO step: Lambda0=2.229441448D-05 Lambda=-1.95499239D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00378294 RMS(Int)= 0.00001089 Iteration 2 RMS(Cart)= 0.00001084 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05984 0.00002 0.00000 -0.00056 -0.00056 2.05928 R2 2.66649 0.00107 0.00000 0.00066 0.00067 2.66716 R3 2.60439 -0.00023 0.00000 0.00181 0.00182 2.60621 R4 2.05934 0.00002 0.00000 -0.00033 -0.00033 2.05901 R5 2.60728 -0.00063 0.00000 0.00064 0.00064 2.60792 R6 2.05216 -0.00009 0.00000 -0.00029 -0.00029 2.05187 R7 2.04530 -0.00012 0.00000 -0.00045 -0.00045 2.04485 R8 3.98564 0.00082 0.00000 0.00080 0.00079 3.98643 R9 4.40799 0.00013 0.00000 0.00022 0.00022 4.40821 R10 4.31160 -0.00010 0.00000 -0.00583 -0.00583 4.30577 R11 2.05096 -0.00009 0.00000 0.00020 0.00021 2.05117 R12 2.04410 -0.00005 0.00000 0.00010 0.00010 2.04421 R13 4.02779 0.00046 0.00000 -0.02090 -0.02090 4.00689 R14 4.41752 -0.00001 0.00000 -0.00337 -0.00338 4.41414 R15 2.04745 -0.00024 0.00000 -0.00075 -0.00075 2.04670 R16 2.04816 -0.00015 0.00000 -0.00050 -0.00050 2.04766 R17 2.60956 -0.00064 0.00000 0.00122 0.00121 2.61077 R18 2.04658 -0.00005 0.00000 0.00022 0.00022 2.04681 R19 2.04573 -0.00008 0.00000 0.00001 0.00001 2.04574 A1 2.06342 0.00012 0.00000 0.00177 0.00176 2.06519 A2 2.09623 0.00007 0.00000 0.00082 0.00081 2.09704 A3 2.11011 -0.00021 0.00000 -0.00316 -0.00316 2.10695 A4 2.06429 0.00009 0.00000 0.00136 0.00136 2.06565 A5 2.10888 -0.00014 0.00000 -0.00254 -0.00254 2.10634 A6 2.09626 0.00003 0.00000 0.00079 0.00079 2.09705 A7 2.12410 0.00009 0.00000 -0.00024 -0.00024 2.12386 A8 2.10980 -0.00006 0.00000 0.00061 0.00061 2.11042 A9 1.74621 0.00014 0.00000 0.00007 0.00007 1.74628 A10 1.97761 0.00007 0.00000 0.00071 0.00070 1.97831 A11 1.78321 -0.00010 0.00000 -0.00266 -0.00266 1.78055 A12 1.41502 0.00025 0.00000 0.00013 0.00013 1.41514 A13 2.12718 0.00008 0.00000 -0.00097 -0.00099 2.12619 A14 2.11227 0.00000 0.00000 -0.00019 -0.00018 2.11209 A15 1.73811 0.00017 0.00000 0.00418 0.00418 1.74229 A16 1.97999 -0.00001 0.00000 -0.00111 -0.00112 1.97887 A17 1.78567 -0.00017 0.00000 -0.00636 -0.00637 1.77930 A18 1.56947 -0.00014 0.00000 -0.00297 -0.00297 1.56650 A19 1.57607 -0.00009 0.00000 -0.00105 -0.00105 1.57502 A20 1.91945 0.00000 0.00000 -0.00057 -0.00057 1.91887 A21 2.04727 -0.00013 0.00000 -0.00104 -0.00104 2.04623 A22 1.72165 -0.00001 0.00000 -0.00041 -0.00042 1.72123 A23 1.99061 0.00001 0.00000 0.00159 0.00158 1.99219 A24 2.10854 0.00001 0.00000 0.00082 0.00081 2.10935 A25 2.10534 0.00007 0.00000 -0.00041 -0.00041 2.10493 A26 1.91755 0.00001 0.00000 -0.00077 -0.00078 1.91677 A27 1.56475 -0.00006 0.00000 0.00585 0.00586 1.57061 A28 1.56193 -0.00014 0.00000 0.00000 0.00000 1.56193 A29 1.72405 0.00002 0.00000 -0.00295 -0.00294 1.72111 A30 2.03360 -0.00009 0.00000 0.00697 0.00696 2.04056 A31 1.27904 -0.00012 0.00000 0.00124 0.00124 1.28028 A32 2.10828 0.00004 0.00000 -0.00176 -0.00177 2.10652 A33 2.11149 0.00003 0.00000 -0.00029 -0.00030 2.11119 A34 1.99311 0.00000 0.00000 0.00016 0.00016 1.99326 D1 0.00086 -0.00002 0.00000 0.00020 0.00020 0.00105 D2 -2.96342 0.00006 0.00000 0.00257 0.00256 -2.96086 D3 2.96731 -0.00008 0.00000 -0.00344 -0.00345 2.96387 D4 0.00303 0.00000 0.00000 -0.00107 -0.00108 0.00195 D5 -2.74604 -0.00018 0.00000 0.00490 0.00490 -2.74114 D6 -0.00511 0.00003 0.00000 -0.00219 -0.00219 -0.00730 D7 1.92745 -0.00006 0.00000 -0.00717 -0.00718 1.92027 D8 0.57396 -0.00012 0.00000 0.00852 0.00852 0.58248 D9 -2.96829 0.00009 0.00000 0.00144 0.00143 -2.96686 D10 -1.03573 0.00000 0.00000 -0.00355 -0.00356 -1.03929 D11 -0.58759 0.00017 0.00000 -0.00180 -0.00180 -0.58939 D12 2.97832 -0.00013 0.00000 -0.00503 -0.00502 2.97330 D13 1.04410 -0.00008 0.00000 -0.00204 -0.00204 1.04206 D14 2.73455 0.00025 0.00000 0.00056 0.00056 2.73510 D15 0.01727 -0.00006 0.00000 -0.00266 -0.00267 0.01460 D16 -1.91695 0.00000 0.00000 0.00032 0.00032 -1.91664 D17 2.14785 -0.00006 0.00000 0.00014 0.00015 2.14800 D18 -1.38865 0.00019 0.00000 0.00314 0.00314 -1.38551 D19 -3.05699 -0.00009 0.00000 0.00092 0.00092 -3.05607 D20 1.23558 -0.00010 0.00000 -0.00065 -0.00065 1.23493 D21 -0.91040 -0.00014 0.00000 0.00039 0.00039 -0.91000 D22 1.04707 -0.00004 0.00000 0.00120 0.00120 1.04827 D23 -0.94354 -0.00005 0.00000 -0.00037 -0.00037 -0.94391 D24 -3.08952 -0.00009 0.00000 0.00067 0.00067 -3.08885 D25 2.15258 -0.00008 0.00000 -0.00056 -0.00056 2.15202 D26 0.90263 0.00007 0.00000 0.00522 0.00523 0.90785 D27 -1.24123 0.00005 0.00000 0.00481 0.00482 -1.23641 D28 3.04877 0.00005 0.00000 0.00472 0.00473 3.05350 D29 3.08220 0.00008 0.00000 0.00434 0.00434 3.08654 D30 0.93835 0.00005 0.00000 0.00394 0.00393 0.94228 D31 -1.05484 0.00005 0.00000 0.00385 0.00384 -1.05100 D32 0.00397 0.00000 0.00000 -0.00284 -0.00284 0.00113 D33 -0.45277 0.00002 0.00000 -0.00242 -0.00242 -0.45519 D34 1.78418 -0.00005 0.00000 0.00316 0.00316 1.78734 D35 -1.77426 0.00015 0.00000 -0.00216 -0.00216 -1.77641 D36 0.46080 -0.00006 0.00000 -0.00295 -0.00295 0.45785 D37 0.00405 -0.00004 0.00000 -0.00253 -0.00252 0.00153 D38 2.24101 -0.00011 0.00000 0.00305 0.00305 2.24406 D39 -1.31743 0.00009 0.00000 -0.00226 -0.00226 -1.31970 D40 1.79160 -0.00017 0.00000 -0.00659 -0.00659 1.78501 D41 1.33485 -0.00014 0.00000 -0.00617 -0.00616 1.32869 D42 -2.71138 -0.00022 0.00000 -0.00059 -0.00059 -2.71197 D43 0.01337 -0.00002 0.00000 -0.00590 -0.00591 0.00746 D44 -1.79041 0.00007 0.00000 -0.00091 -0.00091 -1.79132 D45 -2.24715 0.00010 0.00000 -0.00049 -0.00048 -2.24764 D46 -0.01020 0.00002 0.00000 0.00509 0.00509 -0.00511 D47 2.71454 0.00023 0.00000 -0.00023 -0.00023 2.71432 Item Value Threshold Converged? Maximum Force 0.001070 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.021025 0.001800 NO RMS Displacement 0.003779 0.001200 NO Predicted change in Energy= 1.364494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352128 -0.508024 -0.307025 2 1 0 -1.997707 -0.928248 -1.077830 3 6 0 -1.139842 0.887294 -0.298726 4 1 0 -1.630406 1.489877 -1.062547 5 6 0 -0.173908 1.447879 0.511991 6 1 0 0.064577 1.032096 1.486269 7 1 0 0.099773 2.489975 0.411769 8 6 0 -0.600517 -1.339790 0.496277 9 1 0 -0.246362 -1.025461 1.472974 10 1 0 -0.643534 -2.414482 0.380665 11 6 0 1.541972 0.469861 -0.229191 12 1 0 2.137447 0.937899 0.545009 13 1 0 1.478031 1.043010 -1.146547 14 6 0 1.338645 -0.896626 -0.237992 15 1 0 1.107697 -1.415310 -1.160372 16 1 0 1.763894 -1.527954 0.531763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089725 0.000000 3 C 1.411399 2.153864 0.000000 4 H 2.154033 2.445909 1.089579 0.000000 5 C 2.425809 3.391129 1.380053 2.145302 0.000000 6 H 2.755889 3.830217 2.158193 3.094995 1.085803 7 H 3.407738 4.278151 2.147099 2.483410 1.082086 8 C 1.379147 2.144602 2.425449 3.390814 2.820167 9 H 2.158438 3.095684 2.756058 3.830322 2.654458 10 H 2.146999 2.483925 3.407289 4.277943 3.893023 11 C 3.055835 3.899259 2.714997 3.434952 2.109530 12 H 3.872181 4.818257 3.384534 4.133476 2.367178 13 H 3.334712 3.996415 2.756140 3.141517 2.375620 14 C 2.719565 3.440577 3.054334 3.897506 2.889117 15 H 2.757192 3.144452 3.331044 3.993356 3.554879 16 H 3.384290 4.135224 3.867146 4.813564 3.551205 6 7 8 9 10 6 H 0.000000 7 H 1.811409 0.000000 8 C 2.654859 3.894181 0.000000 9 H 2.080961 3.688395 1.085433 0.000000 10 H 3.688180 4.960561 1.081748 1.811149 0.000000 11 C 2.332724 2.563519 2.896790 2.886431 3.669849 12 H 2.278515 2.564918 3.561837 3.224662 4.358821 13 H 2.988258 2.534098 3.563280 3.756859 4.334474 14 C 2.883798 3.664159 2.120352 2.335861 2.572092 15 H 3.752679 4.328833 2.380795 2.986631 2.537706 16 H 3.217548 4.350569 2.372152 2.275853 2.569917 11 12 13 14 15 11 C 0.000000 12 H 1.083068 0.000000 13 H 1.083573 1.818581 0.000000 14 C 1.381558 2.148640 2.146413 0.000000 15 H 2.146989 3.083229 2.486097 1.083123 0.000000 16 H 2.149317 2.494022 3.083553 1.082559 1.818407 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 -1.277681 -0.675898 -0.285583 2 1 0 -1.876085 -1.177736 -1.045565 3 6 0 -1.242402 0.735060 -0.284785 4 1 0 -1.815523 1.267422 -1.043273 5 6 0 -0.343303 1.416599 0.509992 6 1 0 -0.040758 1.038921 1.481998 7 1 0 -0.204240 2.484315 0.402501 8 6 0 -0.416242 -1.402624 0.509300 9 1 0 -0.090713 -1.041439 1.479733 10 1 0 -0.325431 -2.474764 0.397721 11 6 0 1.471324 0.658283 -0.253031 12 1 0 2.014062 1.201277 0.510924 13 1 0 1.322939 1.214294 -1.171163 14 6 0 1.441300 -0.722948 -0.254553 15 1 0 1.264443 -1.271115 -1.171826 16 1 0 1.953329 -1.292005 0.510911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3997380 3.8650712 2.4554001 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 144.0431255499 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.000562 -0.000441 -0.016268 Ang= 1.87 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) = 0.112862998521 A.U. after 14 cycles NFock= 13 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 -0.000122192 0.000390805 -0.000179324 2 1 0.000001480 0.000011552 -0.000004700 3 6 0.000012752 -0.000213354 0.000007175 4 1 0.000017953 -0.000011532 -0.000020031 5 6 -0.000224628 0.000106800 0.000126152 6 1 0.000114730 -0.000016626 -0.000097271 7 1 0.000020694 -0.000030239 -0.000005172 8 6 0.000373748 -0.000210212 0.000049342 9 1 0.000027647 0.000017970 -0.000024840 10 1 -0.000120020 -0.000053434 0.000054902 11 6 0.000300799 0.000132071 -0.000090206 12 1 -0.000110607 0.000005756 0.000024899 13 1 -0.000068013 0.000002994 0.000039423 14 6 -0.000188986 -0.000126083 0.000095718 15 1 -0.000065537 -0.000004104 -0.000018160 16 1 0.000030180 -0.000002364 0.000042094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390805 RMS 0.000125842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000297602 RMS 0.000049255 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 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.09002 0.00128 0.00553 0.00661 0.00805 Eigenvalues --- 0.01201 0.01331 0.01485 0.01535 0.01856 Eigenvalues --- 0.02094 0.02270 0.02574 0.02746 0.03029 Eigenvalues --- 0.03372 0.03869 0.04293 0.04815 0.05371 Eigenvalues --- 0.05803 0.06197 0.06545 0.07956 0.09226 Eigenvalues --- 0.10746 0.10985 0.12083 0.21800 0.22735 Eigenvalues --- 0.24984 0.26117 0.26423 0.27081 0.27238 Eigenvalues --- 0.27346 0.27681 0.27946 0.39782 0.61240 Eigenvalues --- 0.62751 0.69128 Eigenvectors required to have negative eigenvalues: R13 R8 D8 D5 D11 1 -0.55629 -0.50825 0.22030 0.19785 -0.18822 A12 D14 D42 R2 D47 1 -0.16820 -0.16769 0.15032 -0.14649 -0.14589 RFO step: Lambda0=3.322640550D-08 Lambda=-7.26528772D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00395186 RMS(Int)= 0.00001504 Iteration 2 RMS(Cart)= 0.00001310 RMS(Int)= 0.00000754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05928 0.00000 0.00000 -0.00011 -0.00011 2.05917 R2 2.66716 -0.00019 0.00000 -0.00082 -0.00081 2.66635 R3 2.60621 0.00030 0.00000 0.00121 0.00121 2.60742 R4 2.05901 0.00000 0.00000 0.00023 0.00023 2.05923 R5 2.60792 0.00000 0.00000 -0.00054 -0.00054 2.60738 R6 2.05187 -0.00002 0.00000 -0.00060 -0.00058 2.05129 R7 2.04485 -0.00002 0.00000 -0.00034 -0.00034 2.04451 R8 3.98643 0.00005 0.00000 0.01205 0.01204 3.99848 R9 4.40821 -0.00002 0.00000 -0.00141 -0.00142 4.40679 R10 4.30577 -0.00003 0.00000 -0.01219 -0.01218 4.29359 R11 2.05117 0.00000 0.00000 0.00021 0.00021 2.05138 R12 2.04421 0.00005 0.00000 0.00043 0.00043 2.04464 R13 4.00689 -0.00010 0.00000 -0.01401 -0.01400 3.99288 R14 4.41414 -0.00003 0.00000 -0.00813 -0.00813 4.40601 R15 2.04670 -0.00003 0.00000 -0.00066 -0.00066 2.04605 R16 2.04766 -0.00003 0.00000 -0.00056 -0.00056 2.04709 R17 2.61077 0.00017 0.00000 0.00035 0.00035 2.61111 R18 2.04681 0.00003 0.00000 0.00042 0.00042 2.04723 R19 2.04574 0.00004 0.00000 0.00051 0.00051 2.04625 A1 2.06519 -0.00001 0.00000 0.00038 0.00038 2.06557 A2 2.09704 0.00001 0.00000 -0.00027 -0.00027 2.09677 A3 2.10695 0.00001 0.00000 -0.00022 -0.00021 2.10674 A4 2.06565 -0.00003 0.00000 -0.00030 -0.00030 2.06535 A5 2.10634 0.00006 0.00000 0.00089 0.00089 2.10723 A6 2.09705 -0.00002 0.00000 -0.00045 -0.00045 2.09660 A7 2.12386 0.00004 0.00000 0.00195 0.00193 2.12580 A8 2.11042 0.00000 0.00000 0.00069 0.00068 2.11110 A9 1.74628 -0.00002 0.00000 -0.00184 -0.00184 1.74445 A10 1.97831 -0.00001 0.00000 0.00033 0.00032 1.97864 A11 1.78055 -0.00001 0.00000 0.00068 0.00068 1.78123 A12 1.41514 0.00003 0.00000 0.00876 0.00877 1.42391 A13 2.12619 -0.00004 0.00000 -0.00098 -0.00098 2.12521 A14 2.11209 0.00000 0.00000 -0.00115 -0.00116 2.11093 A15 1.74229 -0.00004 0.00000 0.00155 0.00155 1.74385 A16 1.97887 0.00001 0.00000 -0.00059 -0.00061 1.97826 A17 1.77930 0.00009 0.00000 0.00330 0.00331 1.78261 A18 1.56650 0.00000 0.00000 -0.00239 -0.00240 1.56411 A19 1.57502 -0.00001 0.00000 -0.00534 -0.00533 1.56970 A20 1.91887 -0.00004 0.00000 -0.00114 -0.00115 1.91772 A21 2.04623 -0.00002 0.00000 -0.00618 -0.00619 2.04004 A22 1.72123 -0.00002 0.00000 0.00236 0.00236 1.72359 A23 1.99219 -0.00001 0.00000 0.00164 0.00162 1.99381 A24 2.10935 0.00002 0.00000 0.00092 0.00092 2.11027 A25 2.10493 0.00001 0.00000 0.00113 0.00112 2.10605 A26 1.91677 0.00003 0.00000 0.00152 0.00151 1.91828 A27 1.57061 -0.00002 0.00000 0.00466 0.00467 1.57528 A28 1.56193 -0.00001 0.00000 0.00111 0.00111 1.56303 A29 1.72111 0.00002 0.00000 -0.00203 -0.00204 1.71907 A30 2.04056 -0.00001 0.00000 0.00639 0.00640 2.04696 A31 1.28028 -0.00001 0.00000 0.00298 0.00298 1.28327 A32 2.10652 -0.00002 0.00000 -0.00150 -0.00151 2.10501 A33 2.11119 0.00000 0.00000 -0.00116 -0.00116 2.11003 A34 1.99326 0.00002 0.00000 -0.00023 -0.00024 1.99302 D1 0.00105 -0.00002 0.00000 -0.00234 -0.00234 -0.00129 D2 -2.96086 -0.00003 0.00000 -0.00319 -0.00318 -2.96404 D3 2.96387 0.00001 0.00000 -0.00302 -0.00303 2.96084 D4 0.00195 0.00000 0.00000 -0.00387 -0.00386 -0.00192 D5 -2.74114 0.00001 0.00000 0.00132 0.00131 -2.73983 D6 -0.00730 -0.00007 0.00000 -0.00687 -0.00686 -0.01416 D7 1.92027 0.00001 0.00000 -0.00216 -0.00215 1.91812 D8 0.58248 -0.00002 0.00000 0.00194 0.00194 0.58443 D9 -2.96686 -0.00010 0.00000 -0.00624 -0.00624 -2.97309 D10 -1.03929 -0.00002 0.00000 -0.00153 -0.00152 -1.04081 D11 -0.58939 0.00006 0.00000 0.00620 0.00620 -0.58319 D12 2.97330 -0.00001 0.00000 -0.00232 -0.00233 2.97097 D13 1.04206 0.00001 0.00000 -0.00215 -0.00216 1.03990 D14 2.73510 0.00005 0.00000 0.00533 0.00533 2.74043 D15 0.01460 -0.00002 0.00000 -0.00320 -0.00320 0.01140 D16 -1.91664 0.00000 0.00000 -0.00303 -0.00303 -1.91967 D17 2.14800 -0.00005 0.00000 -0.00811 -0.00812 2.13988 D18 -1.38551 0.00001 0.00000 -0.00013 -0.00013 -1.38564 D19 -3.05607 -0.00002 0.00000 0.00763 0.00762 -3.04845 D20 1.23493 -0.00001 0.00000 0.00598 0.00597 1.24091 D21 -0.91000 -0.00001 0.00000 0.00734 0.00733 -0.90267 D22 1.04827 -0.00001 0.00000 0.00734 0.00734 1.05561 D23 -0.94391 0.00000 0.00000 0.00568 0.00569 -0.93822 D24 -3.08885 0.00000 0.00000 0.00705 0.00704 -3.08180 D25 2.15202 0.00001 0.00000 0.00706 0.00708 2.15910 D26 0.90785 -0.00004 0.00000 0.00651 0.00651 0.91436 D27 -1.23641 -0.00002 0.00000 0.00578 0.00577 -1.23063 D28 3.05350 -0.00003 0.00000 0.00606 0.00605 3.05955 D29 3.08654 -0.00002 0.00000 0.00703 0.00703 3.09357 D30 0.94228 0.00000 0.00000 0.00630 0.00630 0.94858 D31 -1.05100 -0.00002 0.00000 0.00658 0.00658 -1.04442 D32 0.00113 -0.00001 0.00000 -0.00794 -0.00793 -0.00681 D33 -0.45519 -0.00001 0.00000 -0.00752 -0.00751 -0.46269 D34 1.78734 -0.00002 0.00000 -0.00174 -0.00174 1.78561 D35 -1.77641 -0.00002 0.00000 -0.00981 -0.00980 -1.78622 D36 0.45785 -0.00001 0.00000 -0.00641 -0.00643 0.45142 D37 0.00153 -0.00001 0.00000 -0.00599 -0.00600 -0.00447 D38 2.24406 -0.00002 0.00000 -0.00021 -0.00023 2.24383 D39 -1.31970 -0.00002 0.00000 -0.00828 -0.00829 -1.32799 D40 1.78501 -0.00003 0.00000 -0.01130 -0.01131 1.77369 D41 1.32869 -0.00003 0.00000 -0.01089 -0.01088 1.31781 D42 -2.71197 -0.00004 0.00000 -0.00510 -0.00511 -2.71708 D43 0.00746 -0.00003 0.00000 -0.01317 -0.01318 -0.00572 D44 -1.79132 0.00003 0.00000 -0.00096 -0.00096 -1.79228 D45 -2.24764 0.00003 0.00000 -0.00054 -0.00053 -2.24817 D46 -0.00511 0.00002 0.00000 0.00524 0.00524 0.00013 D47 2.71432 0.00002 0.00000 -0.00283 -0.00282 2.71150 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.013758 0.001800 NO RMS Displacement 0.003950 0.001200 NO Predicted change in Energy=-3.625535D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350783 -0.508005 -0.306549 2 1 0 -1.996739 -0.930087 -1.075939 3 6 0 -1.140584 0.887202 -0.299567 4 1 0 -1.631513 1.488046 -1.064693 5 6 0 -0.177363 1.451154 0.511556 6 1 0 0.065732 1.035908 1.484580 7 1 0 0.096274 2.492853 0.409031 8 6 0 -0.595787 -1.338320 0.496181 9 1 0 -0.242018 -1.022322 1.472603 10 1 0 -0.642477 -2.413490 0.384365 11 6 0 1.544180 0.467213 -0.226819 12 1 0 2.135114 0.932050 0.552289 13 1 0 1.480614 1.044685 -1.141134 14 6 0 1.335354 -0.898594 -0.239926 15 1 0 1.104938 -1.412518 -1.165360 16 1 0 1.762693 -1.533778 0.525867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089667 0.000000 3 C 1.410969 2.153670 0.000000 4 H 2.153558 2.445584 1.089699 0.000000 5 C 2.425802 3.391250 1.379767 2.144872 0.000000 6 H 2.756506 3.830819 2.158817 3.095782 1.085495 7 H 3.407517 4.278125 2.147101 2.483294 1.081908 8 C 1.379789 2.144967 2.425483 3.390783 2.820724 9 H 2.158532 3.095580 2.755773 3.830211 2.654406 10 H 2.147075 2.483344 3.407410 4.277844 3.894610 11 C 3.055850 3.900199 2.718389 3.439355 2.115903 12 H 3.868183 4.815691 3.384947 4.136574 2.370375 13 H 3.335294 3.999494 2.757483 3.144479 2.376024 14 C 2.715204 3.435514 3.053341 3.895972 2.893848 15 H 2.754318 3.140245 3.328765 3.988932 3.557663 16 H 3.382138 4.130805 3.869302 4.814763 3.560034 6 7 8 9 10 6 H 0.000000 7 H 1.811195 0.000000 8 C 2.655466 3.894154 0.000000 9 H 2.081145 3.688100 1.085544 0.000000 10 H 3.689225 4.961710 1.081976 1.811071 0.000000 11 C 2.331974 2.569816 2.891736 2.880495 3.667896 12 H 2.272068 2.571672 3.551838 3.212056 4.351534 13 H 2.982673 2.533101 3.559629 3.751212 4.335162 14 C 2.885855 3.668566 2.112941 2.331559 2.568359 15 H 3.754586 4.329900 2.378800 2.987539 2.541073 16 H 3.225228 4.359399 2.366752 2.275250 2.564909 11 12 13 14 15 11 C 0.000000 12 H 1.082721 0.000000 13 H 1.083276 1.818994 0.000000 14 C 1.381742 2.149064 2.147000 0.000000 15 H 2.146435 3.083598 2.485873 1.083345 0.000000 16 H 2.149012 2.493933 3.083331 1.082828 1.818679 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 -1.258779 -0.708530 -0.283896 2 1 0 -1.844463 -1.228206 -1.041712 3 6 0 -1.261767 0.702434 -0.285813 4 1 0 -1.848750 1.217371 -1.045902 5 6 0 -0.383338 1.410537 0.508361 6 1 0 -0.066393 1.042948 1.479300 7 1 0 -0.271766 2.480945 0.397444 8 6 0 -0.375573 -1.410176 0.510748 9 1 0 -0.059698 -1.038186 1.480414 10 1 0 -0.260835 -2.480748 0.404061 11 6 0 1.456394 0.693262 -0.251868 12 1 0 1.981372 1.246952 0.516318 13 1 0 1.293221 1.248702 -1.167482 14 6 0 1.456210 -0.688472 -0.256219 15 1 0 1.292898 -1.237157 -1.175953 16 1 0 1.985538 -1.246955 0.505637 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992809 3.8668567 2.4557357 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 144.0504149104 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 0.000571 -0.000154 -0.012839 Ang= 1.47 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) = 0.112861301406 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 -0.000024315 -0.000002251 -0.000070509 2 1 -0.000012689 0.000002097 0.000002041 3 6 0.000027764 0.000124624 0.000025283 4 1 -0.000016458 0.000005983 0.000011013 5 6 0.000054280 -0.000047447 -0.000042413 6 1 -0.000071680 -0.000003105 0.000024163 7 1 -0.000013786 0.000004260 0.000012732 8 6 0.000036633 -0.000049597 0.000044024 9 1 -0.000033032 0.000007795 0.000051624 10 1 0.000043638 0.000009722 -0.000036110 11 6 -0.000189057 0.000111717 0.000012367 12 1 0.000061226 0.000001414 -0.000030620 13 1 0.000049365 -0.000009027 -0.000018615 14 6 0.000132380 -0.000106326 -0.000009514 15 1 -0.000055606 -0.000041194 0.000006349 16 1 0.000011336 -0.000008666 0.000018183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189057 RMS 0.000053867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100722 RMS 0.000024229 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 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08894 0.00205 0.00531 0.00653 0.00807 Eigenvalues --- 0.01181 0.01324 0.01486 0.01538 0.01851 Eigenvalues --- 0.02093 0.02299 0.02569 0.02746 0.03030 Eigenvalues --- 0.03388 0.03880 0.04294 0.04809 0.05374 Eigenvalues --- 0.05805 0.06185 0.06546 0.07951 0.09241 Eigenvalues --- 0.10749 0.10985 0.12084 0.21803 0.22735 Eigenvalues --- 0.24988 0.26117 0.26425 0.27082 0.27239 Eigenvalues --- 0.27346 0.27681 0.27946 0.39932 0.61221 Eigenvalues --- 0.62749 0.69135 Eigenvectors required to have negative eigenvalues: R13 R8 D8 D5 D11 1 -0.55951 -0.50513 0.22361 0.19658 -0.19055 D14 A12 D42 D47 R2 1 -0.16707 -0.16666 0.14984 -0.14593 -0.14066 RFO step: Lambda0=3.272133564D-08 Lambda=-2.08872078D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00233058 RMS(Int)= 0.00000432 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05917 0.00001 0.00000 0.00000 0.00000 2.05918 R2 2.66635 0.00007 0.00000 0.00030 0.00030 2.66664 R3 2.60742 0.00010 0.00000 -0.00012 -0.00012 2.60731 R4 2.05923 0.00000 0.00000 -0.00007 -0.00007 2.05917 R5 2.60738 -0.00005 0.00000 0.00001 0.00001 2.60739 R6 2.05129 0.00000 0.00000 0.00010 0.00010 2.05139 R7 2.04451 0.00000 0.00000 0.00004 0.00004 2.04455 R8 3.99848 -0.00001 0.00000 -0.00219 -0.00219 3.99629 R9 4.40679 0.00000 0.00000 0.00159 0.00159 4.40838 R10 4.29359 0.00003 0.00000 0.00521 0.00521 4.29880 R11 2.05138 0.00003 0.00000 0.00003 0.00003 2.05141 R12 2.04464 -0.00001 0.00000 -0.00011 -0.00011 2.04453 R13 3.99288 -0.00004 0.00000 0.00308 0.00308 3.99596 R14 4.40601 0.00003 0.00000 0.00262 0.00261 4.40862 R15 2.04605 0.00001 0.00000 0.00013 0.00014 2.04618 R16 2.04709 0.00001 0.00000 0.00011 0.00011 2.04720 R17 2.61111 0.00010 0.00000 -0.00001 -0.00001 2.61110 R18 2.04723 0.00003 0.00000 -0.00005 -0.00005 2.04718 R19 2.04625 0.00002 0.00000 -0.00007 -0.00007 2.04618 A1 2.06557 0.00000 0.00000 -0.00012 -0.00012 2.06544 A2 2.09677 0.00001 0.00000 0.00009 0.00009 2.09686 A3 2.10674 -0.00001 0.00000 0.00007 0.00006 2.10680 A4 2.06535 0.00001 0.00000 0.00014 0.00014 2.06549 A5 2.10723 -0.00001 0.00000 -0.00042 -0.00042 2.10680 A6 2.09660 0.00001 0.00000 0.00026 0.00026 2.09686 A7 2.12580 -0.00001 0.00000 -0.00064 -0.00064 2.12516 A8 2.11110 -0.00001 0.00000 -0.00003 -0.00003 2.11107 A9 1.74445 0.00000 0.00000 -0.00025 -0.00025 1.74419 A10 1.97864 0.00002 0.00000 0.00000 0.00000 1.97863 A11 1.78123 0.00001 0.00000 0.00014 0.00014 1.78138 A12 1.42391 -0.00001 0.00000 -0.00353 -0.00353 1.42038 A13 2.12521 -0.00001 0.00000 0.00008 0.00009 2.12529 A14 2.11093 0.00002 0.00000 0.00027 0.00027 2.11120 A15 1.74385 0.00000 0.00000 0.00011 0.00011 1.74396 A16 1.97826 -0.00001 0.00000 0.00027 0.00027 1.97853 A17 1.78261 -0.00005 0.00000 -0.00168 -0.00168 1.78094 A18 1.56411 0.00000 0.00000 -0.00017 -0.00017 1.56394 A19 1.56970 0.00000 0.00000 0.00215 0.00216 1.57185 A20 1.91772 0.00003 0.00000 0.00045 0.00044 1.91816 A21 2.04004 0.00000 0.00000 0.00255 0.00255 2.04260 A22 1.72359 0.00000 0.00000 -0.00172 -0.00172 1.72187 A23 1.99381 0.00000 0.00000 -0.00050 -0.00050 1.99331 A24 2.11027 -0.00003 0.00000 -0.00017 -0.00017 2.11010 A25 2.10605 0.00001 0.00000 -0.00033 -0.00033 2.10572 A26 1.91828 -0.00003 0.00000 -0.00065 -0.00066 1.91762 A27 1.57528 -0.00001 0.00000 -0.00280 -0.00280 1.57248 A28 1.56303 0.00002 0.00000 0.00115 0.00115 1.56418 A29 1.71907 -0.00003 0.00000 0.00136 0.00135 1.72042 A30 2.04696 -0.00001 0.00000 -0.00350 -0.00350 2.04346 A31 1.28327 0.00001 0.00000 -0.00028 -0.00028 1.28299 A32 2.10501 0.00002 0.00000 0.00071 0.00071 2.10572 A33 2.11003 0.00000 0.00000 0.00013 0.00014 2.11017 A34 1.99302 -0.00001 0.00000 0.00009 0.00009 1.99312 D1 -0.00129 0.00000 0.00000 0.00142 0.00142 0.00013 D2 -2.96404 0.00001 0.00000 0.00157 0.00157 -2.96248 D3 2.96084 0.00001 0.00000 0.00166 0.00166 2.96250 D4 -0.00192 0.00001 0.00000 0.00180 0.00181 -0.00011 D5 -2.73983 0.00002 0.00000 0.00009 0.00009 -2.73974 D6 -0.01416 0.00003 0.00000 0.00196 0.00196 -0.01220 D7 1.91812 -0.00002 0.00000 0.00008 0.00008 1.91819 D8 0.58443 0.00001 0.00000 -0.00013 -0.00013 0.58430 D9 -2.97309 0.00002 0.00000 0.00174 0.00175 -2.97135 D10 -1.04081 -0.00003 0.00000 -0.00014 -0.00014 -1.04095 D11 -0.58319 -0.00002 0.00000 -0.00147 -0.00147 -0.58466 D12 2.97097 0.00000 0.00000 0.00046 0.00046 2.97143 D13 1.03990 -0.00001 0.00000 0.00048 0.00048 1.04037 D14 2.74043 -0.00002 0.00000 -0.00131 -0.00131 2.73912 D15 0.01140 0.00000 0.00000 0.00063 0.00062 0.01202 D16 -1.91967 -0.00001 0.00000 0.00064 0.00064 -1.91903 D17 2.13988 0.00001 0.00000 0.00217 0.00216 2.14204 D18 -1.38564 -0.00001 0.00000 0.00037 0.00037 -1.38527 D19 -3.04845 -0.00001 0.00000 -0.00474 -0.00474 -3.05319 D20 1.24091 -0.00002 0.00000 -0.00422 -0.00422 1.23668 D21 -0.90267 -0.00004 0.00000 -0.00490 -0.00490 -0.90757 D22 1.05561 0.00000 0.00000 -0.00467 -0.00467 1.05094 D23 -0.93822 -0.00001 0.00000 -0.00415 -0.00415 -0.94237 D24 -3.08180 -0.00003 0.00000 -0.00482 -0.00482 -3.08663 D25 2.15910 -0.00002 0.00000 -0.00492 -0.00492 2.15417 D26 0.91436 -0.00002 0.00000 -0.00427 -0.00427 0.91009 D27 -1.23063 -0.00003 0.00000 -0.00367 -0.00367 -1.23431 D28 3.05955 -0.00001 0.00000 -0.00378 -0.00378 3.05577 D29 3.09357 -0.00001 0.00000 -0.00455 -0.00454 3.08903 D30 0.94858 -0.00002 0.00000 -0.00394 -0.00395 0.94464 D31 -1.04442 -0.00001 0.00000 -0.00406 -0.00406 -1.04848 D32 -0.00681 0.00001 0.00000 0.00537 0.00537 -0.00144 D33 -0.46269 0.00001 0.00000 0.00475 0.00476 -0.45794 D34 1.78561 -0.00001 0.00000 0.00172 0.00173 1.78733 D35 -1.78622 0.00001 0.00000 0.00429 0.00430 -1.78192 D36 0.45142 0.00000 0.00000 0.00419 0.00419 0.45561 D37 -0.00447 0.00000 0.00000 0.00358 0.00358 -0.00089 D38 2.24383 -0.00002 0.00000 0.00055 0.00055 2.24438 D39 -1.32799 0.00000 0.00000 0.00312 0.00312 -1.32487 D40 1.77369 0.00002 0.00000 0.00538 0.00538 1.77907 D41 1.31781 0.00002 0.00000 0.00476 0.00477 1.32257 D42 -2.71708 -0.00001 0.00000 0.00174 0.00173 -2.71535 D43 -0.00572 0.00002 0.00000 0.00431 0.00431 -0.00141 D44 -1.79228 -0.00002 0.00000 0.00250 0.00250 -1.78978 D45 -2.24817 -0.00002 0.00000 0.00188 0.00189 -2.24628 D46 0.00013 -0.00004 0.00000 -0.00115 -0.00115 -0.00101 D47 2.71150 -0.00002 0.00000 0.00143 0.00143 2.71292 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008536 0.001800 NO RMS Displacement 0.002331 0.001200 NO Predicted change in Energy=-1.027939D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350789 -0.507455 -0.307333 2 1 0 -1.996029 -0.928657 -1.077809 3 6 0 -1.140408 0.887875 -0.298899 4 1 0 -1.631485 1.489719 -1.063093 5 6 0 -0.176550 1.450281 0.512548 6 1 0 0.065438 1.033838 1.485394 7 1 0 0.097162 2.492138 0.411615 8 6 0 -0.596979 -1.338579 0.495569 9 1 0 -0.244241 -1.023548 1.472692 10 1 0 -0.642299 -2.413551 0.381881 11 6 0 1.543101 0.467654 -0.228659 12 1 0 2.135687 0.935027 0.547772 13 1 0 1.478168 1.042472 -1.144617 14 6 0 1.336720 -0.898547 -0.238319 15 1 0 1.105895 -1.415672 -1.161834 16 1 0 1.764244 -1.531000 0.529577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089669 0.000000 3 C 1.411127 2.153735 0.000000 4 H 2.153757 2.445741 1.089664 0.000000 5 C 2.425649 3.391030 1.379771 2.145003 0.000000 6 H 2.755930 3.830279 2.158488 3.095507 1.085547 7 H 3.407493 4.278045 2.147107 2.483512 1.081929 8 C 1.379727 2.144970 2.425612 3.391003 2.820424 9 H 2.158538 3.095613 2.755937 3.830296 2.654485 10 H 2.147131 2.483584 3.407490 4.278079 3.893995 11 C 3.054771 3.898228 2.717119 3.437862 2.114744 12 H 3.868781 4.815278 3.384061 4.134508 2.369213 13 H 3.332614 3.994979 2.756098 3.142709 2.377099 14 C 2.716692 3.436985 3.054690 3.897988 2.893230 15 H 2.755055 3.141048 3.331196 3.993032 3.558358 16 H 3.384005 4.133541 3.869668 4.815841 3.557388 6 7 8 9 10 6 H 0.000000 7 H 1.811255 0.000000 8 C 2.654602 3.894005 0.000000 9 H 2.080601 3.688155 1.085558 0.000000 10 H 3.688241 4.961196 1.081917 1.811195 0.000000 11 C 2.332815 2.568896 2.892564 2.883205 3.667434 12 H 2.274825 2.568797 3.555203 3.218004 4.354044 13 H 2.985438 2.535857 3.558911 3.753057 4.332514 14 C 2.884693 3.668196 2.114571 2.332942 2.568346 15 H 3.753727 4.331774 2.377543 2.986195 2.536731 16 H 3.221478 4.356457 2.369295 2.276178 2.567521 11 12 13 14 15 11 C 0.000000 12 H 1.082793 0.000000 13 H 1.083333 1.818806 0.000000 14 C 1.381735 2.149018 2.146844 0.000000 15 H 2.146831 3.083668 2.486234 1.083319 0.000000 16 H 2.149056 2.493910 3.083427 1.082792 1.818680 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 -1.259239 -0.707346 -0.284856 2 1 0 -1.844568 -1.225693 -1.043859 3 6 0 -1.261262 0.703779 -0.285263 4 1 0 -1.848159 1.220046 -1.044465 5 6 0 -0.381662 1.409929 0.509359 6 1 0 -0.065946 1.040771 1.480162 7 1 0 -0.269410 2.480458 0.400092 8 6 0 -0.377559 -1.410491 0.510049 9 1 0 -0.062449 -1.039826 1.480487 10 1 0 -0.262106 -2.480733 0.401436 11 6 0 1.455648 0.692664 -0.253505 12 1 0 1.982061 1.248768 0.512052 13 1 0 1.291910 1.245394 -1.170724 14 6 0 1.457223 -0.689070 -0.254503 15 1 0 1.293815 -1.240838 -1.172342 16 1 0 1.985959 -1.245137 0.509477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993194 3.8662511 2.4557132 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 144.0478521173 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000088 0.000050 0.000311 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860248293 A.U. after 12 cycles NFock= 11 Conv=0.90D-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 -0.000019344 0.000061429 -0.000038117 2 1 -0.000008006 0.000001267 0.000004872 3 6 -0.000004085 -0.000032006 -0.000003455 4 1 0.000001089 -0.000002374 -0.000003604 5 6 -0.000003257 0.000004945 0.000003186 6 1 0.000008451 -0.000004487 0.000001889 7 1 0.000002448 -0.000003434 0.000002379 8 6 0.000067473 -0.000047545 0.000015877 9 1 -0.000004222 0.000005331 0.000001885 10 1 -0.000019486 -0.000007903 0.000003399 11 6 0.000000188 0.000054303 -0.000004018 12 1 0.000019335 -0.000000846 -0.000007799 13 1 -0.000009837 0.000005094 0.000004616 14 6 -0.000016971 -0.000029703 0.000013323 15 1 0.000003696 -0.000004432 -0.000011784 16 1 -0.000017472 0.000000361 0.000017353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067473 RMS 0.000020497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054993 RMS 0.000009398 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 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08874 0.00129 0.00504 0.00652 0.00814 Eigenvalues --- 0.01182 0.01322 0.01497 0.01559 0.01852 Eigenvalues --- 0.02091 0.02292 0.02581 0.02744 0.03041 Eigenvalues --- 0.03390 0.03885 0.04294 0.04811 0.05378 Eigenvalues --- 0.05809 0.06192 0.06545 0.07949 0.09257 Eigenvalues --- 0.10749 0.10985 0.12084 0.21802 0.22734 Eigenvalues --- 0.24988 0.26117 0.26426 0.27082 0.27239 Eigenvalues --- 0.27345 0.27681 0.27946 0.39952 0.61226 Eigenvalues --- 0.62748 0.69144 Eigenvectors required to have negative eigenvalues: R13 R8 D8 D5 D11 1 -0.56213 -0.50317 0.22441 0.19736 -0.19001 A12 D14 D42 D47 R2 1 -0.16746 -0.16648 0.14956 -0.14565 -0.14028 RFO step: Lambda0=8.806344244D-09 Lambda=-1.87329620D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00089134 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00001 0.00001 2.05919 R2 2.66664 -0.00002 0.00000 -0.00003 -0.00003 2.66662 R3 2.60731 0.00005 0.00000 0.00000 0.00000 2.60731 R4 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R5 2.60739 0.00001 0.00000 0.00002 0.00002 2.60741 R6 2.05139 0.00001 0.00000 0.00006 0.00006 2.05145 R7 2.04455 0.00000 0.00000 0.00000 0.00000 2.04455 R8 3.99629 -0.00001 0.00000 -0.00074 -0.00074 3.99554 R9 4.40838 -0.00001 0.00000 0.00013 0.00013 4.40852 R10 4.29880 0.00001 0.00000 0.00163 0.00163 4.30043 R11 2.05141 0.00000 0.00000 -0.00004 -0.00004 2.05137 R12 2.04453 0.00001 0.00000 0.00000 0.00000 2.04453 R13 3.99596 -0.00002 0.00000 0.00094 0.00094 3.99690 R14 4.40862 0.00000 0.00000 -0.00041 -0.00041 4.40822 R15 2.04618 0.00000 0.00000 0.00003 0.00003 2.04622 R16 2.04720 0.00000 0.00000 0.00002 0.00002 2.04722 R17 2.61110 0.00005 0.00000 0.00001 0.00001 2.61111 R18 2.04718 0.00001 0.00000 0.00001 0.00001 2.04719 R19 2.04618 0.00001 0.00000 -0.00002 -0.00002 2.04616 A1 2.06544 0.00000 0.00000 -0.00001 -0.00001 2.06543 A2 2.09686 0.00000 0.00000 -0.00002 -0.00002 2.09685 A3 2.10680 0.00000 0.00000 0.00007 0.00007 2.10687 A4 2.06549 -0.00001 0.00000 -0.00002 -0.00002 2.06546 A5 2.10680 0.00001 0.00000 0.00001 0.00001 2.10682 A6 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A7 2.12516 0.00000 0.00000 -0.00004 -0.00004 2.12512 A8 2.11107 0.00000 0.00000 0.00006 0.00006 2.11114 A9 1.74419 0.00000 0.00000 -0.00002 -0.00002 1.74417 A10 1.97863 0.00000 0.00000 -0.00004 -0.00004 1.97860 A11 1.78138 0.00000 0.00000 -0.00034 -0.00034 1.78104 A12 1.42038 0.00000 0.00000 -0.00098 -0.00098 1.41940 A13 2.12529 -0.00001 0.00000 -0.00003 -0.00003 2.12526 A14 2.11120 0.00000 0.00000 -0.00008 -0.00008 2.11111 A15 1.74396 -0.00001 0.00000 -0.00006 -0.00006 1.74390 A16 1.97853 0.00001 0.00000 0.00011 0.00011 1.97865 A17 1.78094 0.00002 0.00000 0.00071 0.00071 1.78165 A18 1.56394 0.00001 0.00000 0.00011 0.00011 1.56405 A19 1.57185 0.00000 0.00000 0.00072 0.00072 1.57258 A20 1.91816 -0.00001 0.00000 -0.00051 -0.00051 1.91766 A21 2.04260 0.00000 0.00000 0.00090 0.00090 2.04350 A22 1.72187 -0.00001 0.00000 -0.00114 -0.00114 1.72073 A23 1.99331 0.00000 0.00000 -0.00017 -0.00017 1.99313 A24 2.11010 0.00000 0.00000 0.00008 0.00008 2.11018 A25 2.10572 0.00000 0.00000 -0.00003 -0.00003 2.10569 A26 1.91762 0.00001 0.00000 0.00053 0.00053 1.91816 A27 1.57248 0.00000 0.00000 -0.00055 -0.00055 1.57193 A28 1.56418 -0.00001 0.00000 -0.00045 -0.00045 1.56373 A29 1.72042 0.00001 0.00000 0.00113 0.00113 1.72155 A30 2.04346 0.00000 0.00000 -0.00069 -0.00069 2.04276 A31 1.28299 -0.00001 0.00000 -0.00107 -0.00107 1.28192 A32 2.10572 0.00000 0.00000 -0.00002 -0.00002 2.10570 A33 2.11017 0.00000 0.00000 0.00002 0.00002 2.11019 A34 1.99312 0.00000 0.00000 0.00018 0.00018 1.99330 D1 0.00013 0.00000 0.00000 -0.00020 -0.00020 -0.00007 D2 -2.96248 -0.00001 0.00000 -0.00016 -0.00016 -2.96263 D3 2.96250 0.00000 0.00000 0.00006 0.00006 2.96256 D4 -0.00011 0.00000 0.00000 0.00010 0.00010 -0.00001 D5 -2.73974 0.00001 0.00000 0.00010 0.00010 -2.73964 D6 -0.01220 -0.00001 0.00000 0.00012 0.00012 -0.01208 D7 1.91819 0.00001 0.00000 0.00093 0.00093 1.91912 D8 0.58430 0.00000 0.00000 -0.00017 -0.00017 0.58413 D9 -2.97135 -0.00001 0.00000 -0.00014 -0.00014 -2.97149 D10 -1.04095 0.00000 0.00000 0.00066 0.00066 -1.04029 D11 -0.58466 0.00001 0.00000 0.00018 0.00018 -0.58448 D12 2.97143 0.00000 0.00000 0.00024 0.00024 2.97166 D13 1.04037 0.00001 0.00000 0.00065 0.00065 1.04102 D14 2.73912 0.00000 0.00000 0.00022 0.00022 2.73934 D15 0.01202 0.00000 0.00000 0.00028 0.00028 0.01231 D16 -1.91903 0.00000 0.00000 0.00069 0.00069 -1.91834 D17 2.14204 0.00000 0.00000 0.00066 0.00066 2.14270 D18 -1.38527 0.00000 0.00000 0.00063 0.00063 -1.38464 D19 -3.05319 0.00000 0.00000 -0.00170 -0.00170 -3.05490 D20 1.23668 0.00000 0.00000 -0.00152 -0.00152 1.23516 D21 -0.90757 0.00000 0.00000 -0.00168 -0.00168 -0.90925 D22 1.05094 0.00000 0.00000 -0.00164 -0.00164 1.04930 D23 -0.94237 0.00000 0.00000 -0.00146 -0.00146 -0.94383 D24 -3.08663 0.00000 0.00000 -0.00162 -0.00162 -3.08825 D25 2.15417 0.00000 0.00000 -0.00156 -0.00156 2.15261 D26 0.91009 -0.00001 0.00000 -0.00175 -0.00175 0.90834 D27 -1.23431 0.00000 0.00000 -0.00161 -0.00161 -1.23592 D28 3.05577 0.00000 0.00000 -0.00180 -0.00180 3.05397 D29 3.08903 0.00000 0.00000 -0.00160 -0.00160 3.08743 D30 0.94464 0.00000 0.00000 -0.00147 -0.00147 0.94317 D31 -1.04848 0.00000 0.00000 -0.00165 -0.00165 -1.05013 D32 -0.00144 0.00000 0.00000 0.00191 0.00191 0.00047 D33 -0.45794 0.00000 0.00000 0.00152 0.00152 -0.45642 D34 1.78733 0.00000 0.00000 0.00157 0.00157 1.78890 D35 -1.78192 0.00000 0.00000 0.00211 0.00211 -1.77981 D36 0.45561 0.00000 0.00000 0.00154 0.00154 0.45715 D37 -0.00089 0.00000 0.00000 0.00114 0.00114 0.00025 D38 2.24438 0.00000 0.00000 0.00119 0.00119 2.24557 D39 -1.32487 0.00001 0.00000 0.00173 0.00173 -1.32314 D40 1.77907 0.00000 0.00000 0.00175 0.00175 1.78082 D41 1.32257 0.00000 0.00000 0.00135 0.00135 1.32392 D42 -2.71535 0.00000 0.00000 0.00140 0.00140 -2.71394 D43 -0.00141 0.00001 0.00000 0.00195 0.00195 0.00054 D44 -1.78978 0.00000 0.00000 0.00136 0.00136 -1.78843 D45 -2.24628 0.00000 0.00000 0.00096 0.00096 -2.24532 D46 -0.00101 0.00001 0.00000 0.00101 0.00101 0.00000 D47 2.71292 0.00001 0.00000 0.00156 0.00156 2.71448 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003369 0.001800 NO RMS Displacement 0.000891 0.001200 YES Predicted change in Energy=-8.926144D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350916 -0.507425 -0.307537 2 1 0 -1.996376 -0.928231 -1.078054 3 6 0 -1.140212 0.887839 -0.298706 4 1 0 -1.631126 1.489991 -1.062765 5 6 0 -0.176225 1.449812 0.512905 6 1 0 0.065756 1.032909 1.485590 7 1 0 0.097609 2.491684 0.412455 8 6 0 -0.597432 -1.339018 0.495189 9 1 0 -0.244605 -1.024318 1.472365 10 1 0 -0.643206 -2.413939 0.381177 11 6 0 1.543039 0.468152 -0.229356 12 1 0 2.136220 0.936421 0.546105 13 1 0 1.477454 1.042099 -1.145826 14 6 0 1.337007 -0.898117 -0.237664 15 1 0 1.106736 -1.416264 -1.160753 16 1 0 1.763908 -1.529598 0.531360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089675 0.000000 3 C 1.411112 2.153720 0.000000 4 H 2.153731 2.445698 1.089665 0.000000 5 C 2.425655 3.391045 1.379781 2.145014 0.000000 6 H 2.755884 3.830239 2.158499 3.095553 1.085578 7 H 3.407531 4.278107 2.147153 2.483583 1.081930 8 C 1.379730 2.144967 2.425649 3.391023 2.820514 9 H 2.158507 3.095573 2.755930 3.830284 2.654536 10 H 2.147085 2.483496 3.407491 4.278039 3.894097 11 C 3.054970 3.898414 2.716760 3.437157 2.114351 12 H 3.869562 4.815928 3.383943 4.133738 2.368982 13 H 3.332181 3.994282 2.755646 3.141779 2.377451 14 C 2.717067 3.437819 3.054501 3.897905 2.892403 15 H 2.755725 3.142344 3.331785 3.993971 3.558301 16 H 3.383891 4.134198 3.868711 4.815123 3.555466 6 7 8 9 10 6 H 0.000000 7 H 1.811258 0.000000 8 C 2.654572 3.894124 0.000000 9 H 2.080549 3.688196 1.085539 0.000000 10 H 3.688240 4.961342 1.081919 1.811248 0.000000 11 C 2.332886 2.568243 2.893518 2.884266 3.668633 12 H 2.275689 2.567613 3.557115 3.220370 4.356296 13 H 2.986189 2.536436 3.559185 3.753730 4.332797 14 C 2.883496 3.667357 2.115069 2.332728 2.569420 15 H 3.753028 4.331901 2.377456 2.985473 2.536770 16 H 3.218807 4.354468 2.369294 2.274845 2.568815 11 12 13 14 15 11 C 0.000000 12 H 1.082810 0.000000 13 H 1.083343 1.818727 0.000000 14 C 1.381742 2.149085 2.146840 0.000000 15 H 2.146830 3.083557 2.486202 1.083325 0.000000 16 H 2.149064 2.494009 3.083607 1.082779 1.818781 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 -1.262680 -0.701407 -0.285154 2 1 0 -1.850690 -1.216561 -1.044267 3 6 0 -1.257767 0.709696 -0.285001 4 1 0 -1.842110 1.229122 -1.044020 5 6 0 -0.374693 1.411220 0.509882 6 1 0 -0.060665 1.040018 1.480488 7 1 0 -0.257307 2.481260 0.401225 8 6 0 -0.384569 -1.409277 0.509512 9 1 0 -0.067607 -1.040519 1.480053 10 1 0 -0.274583 -2.480051 0.400458 11 6 0 1.458717 0.686351 -0.254089 12 1 0 1.988155 1.240864 0.510561 13 1 0 1.297056 1.238990 -1.171743 14 6 0 1.454200 -0.695383 -0.253903 15 1 0 1.288931 -1.247199 -1.171388 16 1 0 1.979574 -1.253130 0.511152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991806 3.8662110 2.4556549 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 144.0471197668 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_ts_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000096 0.000008 0.002326 Ang= -0.27 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) = 0.112860209908 A.U. after 12 cycles NFock= 11 Conv=0.74D-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 -0.000007173 0.000019328 -0.000016732 2 1 -0.000000091 0.000000600 -0.000000996 3 6 -0.000005458 -0.000004955 -0.000004163 4 1 -0.000000629 0.000000069 0.000000380 5 6 0.000009823 0.000010797 0.000002524 6 1 0.000004629 0.000000316 -0.000006647 7 1 -0.000008596 0.000002677 0.000001613 8 6 0.000008843 -0.000001160 0.000008493 9 1 -0.000002734 0.000000029 0.000008240 10 1 0.000009528 0.000001585 -0.000000923 11 6 -0.000012969 0.000015621 0.000012655 12 1 -0.000001405 -0.000005914 0.000002569 13 1 -0.000006823 0.000000941 0.000001990 14 6 0.000011853 -0.000032484 -0.000012781 15 1 -0.000007107 -0.000004803 0.000003342 16 1 0.000008310 -0.000002648 0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032484 RMS 0.000008727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025255 RMS 0.000005329 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 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08876 0.00100 0.00488 0.00646 0.00827 Eigenvalues --- 0.01184 0.01323 0.01497 0.01577 0.01856 Eigenvalues --- 0.02086 0.02304 0.02590 0.02740 0.03042 Eigenvalues --- 0.03409 0.03891 0.04293 0.04806 0.05381 Eigenvalues --- 0.05816 0.06189 0.06546 0.07950 0.09273 Eigenvalues --- 0.10749 0.10985 0.12084 0.21801 0.22735 Eigenvalues --- 0.24988 0.26117 0.26426 0.27082 0.27238 Eigenvalues --- 0.27345 0.27681 0.27945 0.39957 0.61223 Eigenvalues --- 0.62746 0.69137 Eigenvectors required to have negative eigenvalues: R13 R8 D8 D5 D11 1 -0.56798 -0.49878 0.22591 0.19863 -0.18697 A12 D14 D42 D47 R2 1 -0.16678 -0.16338 0.15078 -0.14248 -0.14049 RFO step: Lambda0=1.175704652D-09 Lambda=-7.27866031D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029705 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R2 2.66662 0.00000 0.00000 -0.00001 -0.00001 2.66661 R3 2.60731 0.00003 0.00000 0.00007 0.00007 2.60738 R4 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R5 2.60741 0.00000 0.00000 -0.00003 -0.00003 2.60738 R6 2.05145 0.00000 0.00000 -0.00004 -0.00004 2.05141 R7 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R8 3.99554 0.00000 0.00000 0.00069 0.00069 3.99623 R9 4.40852 0.00000 0.00000 -0.00021 -0.00021 4.40830 R10 4.30043 0.00000 0.00000 -0.00042 -0.00042 4.30001 R11 2.05137 0.00000 0.00000 0.00003 0.00003 2.05140 R12 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R13 3.99690 -0.00001 0.00000 -0.00061 -0.00061 3.99629 R14 4.40822 0.00000 0.00000 0.00025 0.00025 4.40846 R15 2.04622 0.00000 0.00000 -0.00002 -0.00002 2.04619 R16 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 R17 2.61111 0.00002 0.00000 0.00003 0.00003 2.61114 R18 2.04719 0.00000 0.00000 0.00001 0.00001 2.04719 R19 2.04616 0.00001 0.00000 0.00003 0.00003 2.04619 A1 2.06543 0.00000 0.00000 0.00001 0.00001 2.06544 A2 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A3 2.10687 0.00000 0.00000 -0.00002 -0.00002 2.10686 A4 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A5 2.10682 0.00000 0.00000 0.00001 0.00001 2.10683 A6 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A7 2.12512 0.00000 0.00000 0.00010 0.00010 2.12521 A8 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A9 1.74417 0.00000 0.00000 -0.00023 -0.00023 1.74394 A10 1.97860 0.00000 0.00000 0.00000 0.00000 1.97859 A11 1.78104 0.00001 0.00000 0.00044 0.00044 1.78148 A12 1.41940 0.00000 0.00000 0.00041 0.00041 1.41982 A13 2.12526 0.00000 0.00000 -0.00005 -0.00005 2.12521 A14 2.11111 0.00000 0.00000 0.00001 0.00001 2.11112 A15 1.74390 0.00000 0.00000 0.00020 0.00020 1.74410 A16 1.97865 -0.00001 0.00000 -0.00002 -0.00002 1.97863 A17 1.78165 -0.00001 0.00000 -0.00047 -0.00047 1.78118 A18 1.56405 0.00000 0.00000 -0.00010 -0.00010 1.56395 A19 1.57258 -0.00001 0.00000 -0.00045 -0.00045 1.57213 A20 1.91766 0.00001 0.00000 0.00034 0.00034 1.91800 A21 2.04350 -0.00001 0.00000 -0.00043 -0.00043 2.04307 A22 1.72073 0.00001 0.00000 0.00031 0.00031 1.72104 A23 1.99313 0.00000 0.00000 0.00010 0.00010 1.99324 A24 2.11018 -0.00001 0.00000 -0.00006 -0.00006 2.11012 A25 2.10569 0.00000 0.00000 0.00003 0.00003 2.10572 A26 1.91816 -0.00001 0.00000 -0.00035 -0.00035 1.91780 A27 1.57193 0.00000 0.00000 0.00005 0.00005 1.57198 A28 1.56373 0.00001 0.00000 0.00045 0.00045 1.56418 A29 1.72155 -0.00001 0.00000 -0.00032 -0.00032 1.72124 A30 2.04276 0.00000 0.00000 0.00004 0.00004 2.04280 A31 1.28192 0.00001 0.00000 0.00044 0.00044 1.28236 A32 2.10570 0.00001 0.00000 0.00009 0.00009 2.10578 A33 2.11019 0.00000 0.00000 -0.00007 -0.00007 2.11012 A34 1.99330 0.00000 0.00000 -0.00007 -0.00007 1.99323 D1 -0.00007 0.00000 0.00000 0.00023 0.00023 0.00016 D2 -2.96263 0.00000 0.00000 0.00020 0.00020 -2.96244 D3 2.96256 0.00000 0.00000 0.00021 0.00021 2.96277 D4 -0.00001 0.00000 0.00000 0.00018 0.00018 0.00017 D5 -2.73964 0.00000 0.00000 0.00015 0.00015 -2.73949 D6 -0.01208 0.00000 0.00000 -0.00003 -0.00003 -0.01211 D7 1.91912 -0.00001 0.00000 -0.00046 -0.00046 1.91866 D8 0.58413 0.00000 0.00000 0.00017 0.00017 0.58429 D9 -2.97149 0.00000 0.00000 -0.00002 -0.00002 -2.97151 D10 -1.04029 -0.00001 0.00000 -0.00045 -0.00045 -1.04074 D11 -0.58448 0.00000 0.00000 0.00024 0.00024 -0.58425 D12 2.97166 0.00000 0.00000 -0.00002 -0.00002 2.97164 D13 1.04102 0.00000 0.00000 -0.00040 -0.00040 1.04062 D14 2.73934 0.00000 0.00000 0.00021 0.00021 2.73955 D15 0.01231 0.00000 0.00000 -0.00005 -0.00005 0.01226 D16 -1.91834 0.00000 0.00000 -0.00043 -0.00043 -1.91877 D17 2.14270 0.00000 0.00000 -0.00054 -0.00054 2.14216 D18 -1.38464 -0.00001 0.00000 -0.00030 -0.00030 -1.38495 D19 -3.05490 0.00000 0.00000 0.00004 0.00004 -3.05486 D20 1.23516 0.00000 0.00000 -0.00007 -0.00007 1.23509 D21 -0.90925 0.00000 0.00000 0.00001 0.00001 -0.90924 D22 1.04930 0.00000 0.00000 -0.00002 -0.00002 1.04927 D23 -0.94383 0.00000 0.00000 -0.00013 -0.00013 -0.94396 D24 -3.08825 0.00000 0.00000 -0.00005 -0.00005 -3.08830 D25 2.15261 0.00000 0.00000 0.00001 0.00001 2.15262 D26 0.90834 0.00000 0.00000 0.00004 0.00004 0.90839 D27 -1.23592 0.00000 0.00000 0.00001 0.00001 -1.23591 D28 3.05397 0.00000 0.00000 0.00008 0.00008 3.05405 D29 3.08743 0.00000 0.00000 -0.00004 -0.00004 3.08739 D30 0.94317 0.00000 0.00000 -0.00007 -0.00007 0.94310 D31 -1.05013 0.00000 0.00000 0.00000 0.00000 -1.05013 D32 0.00047 0.00000 0.00000 0.00005 0.00005 0.00052 D33 -0.45642 0.00000 0.00000 0.00008 0.00008 -0.45634 D34 1.78890 -0.00001 0.00000 -0.00009 -0.00009 1.78881 D35 -1.77981 0.00000 0.00000 -0.00025 -0.00025 -1.78006 D36 0.45715 0.00000 0.00000 0.00008 0.00008 0.45722 D37 0.00025 0.00000 0.00000 0.00011 0.00011 0.00036 D38 2.24557 -0.00001 0.00000 -0.00006 -0.00006 2.24551 D39 -1.32314 0.00000 0.00000 -0.00022 -0.00022 -1.32335 D40 1.78082 0.00000 0.00000 0.00012 0.00012 1.78094 D41 1.32392 0.00000 0.00000 0.00016 0.00016 1.32408 D42 -2.71394 0.00000 0.00000 -0.00001 -0.00001 -2.71396 D43 0.00054 0.00000 0.00000 -0.00017 -0.00017 0.00037 D44 -1.78843 0.00000 0.00000 0.00036 0.00036 -1.78806 D45 -2.24532 0.00000 0.00000 0.00040 0.00040 -2.24492 D46 0.00000 0.00000 0.00000 0.00023 0.00023 0.00022 D47 2.71448 0.00000 0.00000 0.00007 0.00007 2.71455 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000885 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-3.580542D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3797 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0819 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1144 -DE/DX = 0.0 ! ! R9 R(6,11) 2.3329 -DE/DX = 0.0 ! ! R10 R(6,12) 2.2757 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1151 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3327 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3405 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1405 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.715 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3423 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.7118 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.1414 -DE/DX = 0.0 ! ! A7 A(3,5,6) 121.7602 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.9592 -DE/DX = 0.0 ! ! A9 A(3,5,11) 99.9335 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.3651 -DE/DX = 0.0 ! ! A11 A(7,5,11) 102.046 -DE/DX = 0.0 ! ! A12 A(5,6,12) 81.3257 -DE/DX = 0.0 ! ! A13 A(1,8,9) 121.7687 -DE/DX = 0.0 ! ! A14 A(1,8,10) 120.9579 -DE/DX = 0.0 ! ! A15 A(1,8,14) 99.9182 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3681 -DE/DX = 0.0 ! ! A17 A(10,8,14) 102.0808 -DE/DX = 0.0 ! ! A18 A(5,11,12) 89.6135 -DE/DX = 0.0 ! ! A19 A(5,11,13) 90.1021 -DE/DX = 0.0 ! ! A20 A(5,11,14) 109.8737 -DE/DX = 0.0 ! ! A21 A(6,11,13) 117.0837 -DE/DX = 0.0 ! ! A22 A(6,11,14) 98.5905 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.1982 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9043 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6469 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.9022 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.0649 -DE/DX = 0.0 ! ! A28 A(8,14,16) 89.595 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6377 -DE/DX = 0.0 ! ! A30 A(9,14,15) 117.0417 -DE/DX = 0.0 ! ! A31 A(9,14,16) 73.4484 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6475 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9048 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2075 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0037 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.7464 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 169.7421 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) -0.0005 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -156.9701 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -0.692 -DE/DX = 0.0 ! ! D7 D(2,1,8,14) 109.9575 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) 33.468 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) -170.2539 -DE/DX = 0.0 ! ! D10 D(3,1,8,14) -59.6044 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -33.4885 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 170.2637 -DE/DX = 0.0 ! ! D13 D(1,3,5,11) 59.646 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 156.9528 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) 0.7051 -DE/DX = 0.0 ! ! D16 D(4,3,5,11) -109.9127 -DE/DX = 0.0 ! ! D17 D(3,5,6,12) 122.7677 -DE/DX = 0.0 ! ! D18 D(7,5,6,12) -79.3342 -DE/DX = 0.0 ! ! D19 D(3,5,11,12) -175.0326 -DE/DX = 0.0 ! ! D20 D(3,5,11,13) 70.7693 -DE/DX = 0.0 ! ! D21 D(3,5,11,14) -52.0964 -DE/DX = 0.0 ! ! D22 D(7,5,11,12) 60.1204 -DE/DX = 0.0 ! ! D23 D(7,5,11,13) -54.0777 -DE/DX = 0.0 ! ! D24 D(7,5,11,14) -176.9434 -DE/DX = 0.0 ! ! D25 D(5,6,11,12) 123.3356 -DE/DX = 0.0 ! ! D26 D(1,8,14,11) 52.0441 -DE/DX = 0.0 ! ! D27 D(1,8,14,15) -70.8128 -DE/DX = 0.0 ! ! D28 D(1,8,14,16) 174.9795 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) 176.8965 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) 54.0396 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) -60.1681 -DE/DX = 0.0 ! ! D32 D(5,11,14,8) 0.0272 -DE/DX = 0.0 ! ! D33 D(5,11,14,9) -26.151 -DE/DX = 0.0 ! ! D34 D(5,11,14,15) 102.4963 -DE/DX = 0.0 ! ! D35 D(5,11,14,16) -101.9755 -DE/DX = 0.0 ! ! D36 D(6,11,14,8) 26.1925 -DE/DX = 0.0 ! ! D37 D(6,11,14,9) 0.0143 -DE/DX = 0.0 ! ! D38 D(6,11,14,15) 128.6616 -DE/DX = 0.0 ! ! D39 D(6,11,14,16) -75.8101 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) 102.0333 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) 75.8552 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.4975 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0307 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) -102.4692 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) -128.6474 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0001 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5282 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350916 -0.507425 -0.307537 2 1 0 -1.996376 -0.928231 -1.078054 3 6 0 -1.140212 0.887839 -0.298706 4 1 0 -1.631126 1.489991 -1.062765 5 6 0 -0.176225 1.449812 0.512905 6 1 0 0.065756 1.032909 1.485590 7 1 0 0.097609 2.491684 0.412455 8 6 0 -0.597432 -1.339018 0.495189 9 1 0 -0.244605 -1.024318 1.472365 10 1 0 -0.643206 -2.413939 0.381177 11 6 0 1.543039 0.468152 -0.229356 12 1 0 2.136220 0.936421 0.546105 13 1 0 1.477454 1.042099 -1.145826 14 6 0 1.337007 -0.898117 -0.237664 15 1 0 1.106736 -1.416264 -1.160753 16 1 0 1.763908 -1.529598 0.531360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089675 0.000000 3 C 1.411112 2.153720 0.000000 4 H 2.153731 2.445698 1.089665 0.000000 5 C 2.425655 3.391045 1.379781 2.145014 0.000000 6 H 2.755884 3.830239 2.158499 3.095553 1.085578 7 H 3.407531 4.278107 2.147153 2.483583 1.081930 8 C 1.379730 2.144967 2.425649 3.391023 2.820514 9 H 2.158507 3.095573 2.755930 3.830284 2.654536 10 H 2.147085 2.483496 3.407491 4.278039 3.894097 11 C 3.054970 3.898414 2.716760 3.437157 2.114351 12 H 3.869562 4.815928 3.383943 4.133738 2.368982 13 H 3.332181 3.994282 2.755646 3.141779 2.377451 14 C 2.717067 3.437819 3.054501 3.897905 2.892403 15 H 2.755725 3.142344 3.331785 3.993971 3.558301 16 H 3.383891 4.134198 3.868711 4.815123 3.555466 6 7 8 9 10 6 H 0.000000 7 H 1.811258 0.000000 8 C 2.654572 3.894124 0.000000 9 H 2.080549 3.688196 1.085539 0.000000 10 H 3.688240 4.961342 1.081919 1.811248 0.000000 11 C 2.332886 2.568243 2.893518 2.884266 3.668633 12 H 2.275689 2.567613 3.557115 3.220370 4.356296 13 H 2.986189 2.536436 3.559185 3.753730 4.332797 14 C 2.883496 3.667357 2.115069 2.332728 2.569420 15 H 3.753028 4.331901 2.377456 2.985473 2.536770 16 H 3.218807 4.354468 2.369294 2.274845 2.568815 11 12 13 14 15 11 C 0.000000 12 H 1.082810 0.000000 13 H 1.083343 1.818727 0.000000 14 C 1.381742 2.149085 2.146840 0.000000 15 H 2.146830 3.083557 2.486202 1.083325 0.000000 16 H 2.149064 2.494009 3.083607 1.082779 1.818781 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 -1.262680 -0.701407 -0.285154 2 1 0 -1.850690 -1.216561 -1.044267 3 6 0 -1.257767 0.709696 -0.285001 4 1 0 -1.842110 1.229122 -1.044020 5 6 0 -0.374693 1.411220 0.509882 6 1 0 -0.060665 1.040018 1.480488 7 1 0 -0.257307 2.481260 0.401225 8 6 0 -0.384569 -1.409277 0.509512 9 1 0 -0.067607 -1.040519 1.480053 10 1 0 -0.274583 -2.480051 0.400458 11 6 0 1.458717 0.686351 -0.254089 12 1 0 1.988155 1.240864 0.510561 13 1 0 1.297056 1.238990 -1.171743 14 6 0 1.454200 -0.695383 -0.253903 15 1 0 1.288931 -1.247199 -1.171388 16 1 0 1.979574 -1.253130 0.511152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991806 3.8662110 2.4556549 ********************************************************************** 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 -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153797 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862506 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154012 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862489 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268327 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850807 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865350 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268549 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850784 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865331 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280328 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862543 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856153 0.000000 0.000000 0.000000 14 C 0.000000 4.280326 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.862555 Mulliken charges: 1 1 C -0.153797 2 H 0.137494 3 C -0.154012 4 H 0.137511 5 C -0.268327 6 H 0.149193 7 H 0.134650 8 C -0.268549 9 H 0.149216 10 H 0.134669 11 C -0.280328 12 H 0.137457 13 H 0.143847 14 C -0.280326 15 H 0.143857 16 H 0.137445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016303 3 C -0.016501 5 C 0.015517 8 C 0.015336 11 C 0.000976 14 C 0.000976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0012 Z= 0.1478 Tot= 0.5519 N-N= 1.440471197668D+02 E-N=-2.461441844993D+02 KE=-2.102709033387D+01 1|1| IMPERIAL COLLEGE-CHWS-110|FTS|RPM6|ZDO|C6H10|SL8514|20-Feb-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||cyclohexene ts pm6||0,1|C,-1.3509160504,-0.5074252326,-0.307 5370346|H,-1.9963761942,-0.9282305888,-1.0780535099|C,-1.1402119336,0. 8878391016,-0.2987058743|H,-1.6311255573,1.4899909668,-1.0627652878|C, -0.1762251773,1.4498120405,0.512904613|H,0.0657563294,1.0329094726,1.4 855904922|H,0.0976093867,2.4916835094,0.4124547975|C,-0.5974317626,-1. 3390178665,0.4951888439|H,-0.244604517,-1.0243183169,1.4723648068|H,-0 .6432059469,-2.4139386261,0.3811773593|C,1.5430393798,0.4681517408,-0. 2293562736|H,2.1362195874,0.9364209257,0.5461045842|H,1.4774541827,1.0 420987871,-1.145825729|C,1.3370066358,-0.8981174554,-0.2376639275|H,1. 1067363795,-1.4162636224,-1.160752714|H,1.763908258,-1.5295978357,0.53 13598538||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=7.406e- 009|RMSF=8.727e-006|Dipole=0.2059999,-0.0312475,0.0610984|PG=C01 [X(C6 H10)]||@ OPTIMIST - A PESSIMIST WHO LACKS EXPERIENCE Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 20:53:57 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_ts_pm6.chk" ------------------ cyclohexene ts pm6 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3509160504,-0.5074252326,-0.3075370346 H,0,-1.9963761942,-0.9282305888,-1.0780535099 C,0,-1.1402119336,0.8878391016,-0.2987058743 H,0,-1.6311255573,1.4899909668,-1.0627652878 C,0,-0.1762251773,1.4498120405,0.512904613 H,0,0.0657563294,1.0329094726,1.4855904922 H,0,0.0976093867,2.4916835094,0.4124547975 C,0,-0.5974317626,-1.3390178665,0.4951888439 H,0,-0.244604517,-1.0243183169,1.4723648068 H,0,-0.6432059469,-2.4139386261,0.3811773593 C,0,1.5430393798,0.4681517408,-0.2293562736 H,0,2.1362195874,0.9364209257,0.5461045842 H,0,1.4774541827,1.0420987871,-1.145825729 C,0,1.3370066358,-0.8981174554,-0.2376639275 H,0,1.1067363795,-1.4162636224,-1.160752714 H,0,1.763908258,-1.5295978357,0.5313598538 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3797 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1144 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.3329 calculate D2E/DX2 analytically ! ! R10 R(6,12) 2.2757 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.1151 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3327 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3405 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.1405 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 120.715 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3423 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.7118 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 120.1414 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 121.7602 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.9592 calculate D2E/DX2 analytically ! ! A9 A(3,5,11) 99.9335 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.3651 calculate D2E/DX2 analytically ! ! A11 A(7,5,11) 102.046 calculate D2E/DX2 analytically ! ! A12 A(5,6,12) 81.3257 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 121.7687 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 120.9579 calculate D2E/DX2 analytically ! ! A15 A(1,8,14) 99.9182 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3681 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 102.0808 calculate D2E/DX2 analytically ! ! A18 A(5,11,12) 89.6135 calculate D2E/DX2 analytically ! ! A19 A(5,11,13) 90.1021 calculate D2E/DX2 analytically ! ! A20 A(5,11,14) 109.8737 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 117.0837 calculate D2E/DX2 analytically ! ! A22 A(6,11,14) 98.5905 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1982 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.9043 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.6469 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.9022 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 90.0649 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 89.595 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.6377 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 117.0417 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 73.4484 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.6475 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.9048 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2075 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0037 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -169.7464 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) 169.7421 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,5) -0.0005 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) -156.9701 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -0.692 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,14) 109.9575 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) 33.468 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) -170.2539 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,14) -59.6044 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) -33.4885 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) 170.2637 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,11) 59.646 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,6) 156.9528 calculate D2E/DX2 analytically ! ! D15 D(4,3,5,7) 0.7051 calculate D2E/DX2 analytically ! ! D16 D(4,3,5,11) -109.9127 calculate D2E/DX2 analytically ! ! D17 D(3,5,6,12) 122.7677 calculate D2E/DX2 analytically ! ! D18 D(7,5,6,12) -79.3342 calculate D2E/DX2 analytically ! ! D19 D(3,5,11,12) -175.0326 calculate D2E/DX2 analytically ! ! D20 D(3,5,11,13) 70.7693 calculate D2E/DX2 analytically ! ! D21 D(3,5,11,14) -52.0964 calculate D2E/DX2 analytically ! ! D22 D(7,5,11,12) 60.1204 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,13) -54.0777 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,14) -176.9434 calculate D2E/DX2 analytically ! ! D25 D(5,6,11,12) 123.3356 calculate D2E/DX2 analytically ! ! D26 D(1,8,14,11) 52.0441 calculate D2E/DX2 analytically ! ! D27 D(1,8,14,15) -70.8128 calculate D2E/DX2 analytically ! ! D28 D(1,8,14,16) 174.9795 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) 176.8965 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) 54.0396 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) -60.1681 calculate D2E/DX2 analytically ! ! D32 D(5,11,14,8) 0.0272 calculate D2E/DX2 analytically ! ! D33 D(5,11,14,9) -26.151 calculate D2E/DX2 analytically ! ! D34 D(5,11,14,15) 102.4963 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,16) -101.9755 calculate D2E/DX2 analytically ! ! D36 D(6,11,14,8) 26.1925 calculate D2E/DX2 analytically ! ! D37 D(6,11,14,9) 0.0143 calculate D2E/DX2 analytically ! ! D38 D(6,11,14,15) 128.6616 calculate D2E/DX2 analytically ! ! D39 D(6,11,14,16) -75.8101 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) 102.0333 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) 75.8552 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -155.4975 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0307 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) -102.4692 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) -128.6474 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0001 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 155.5282 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 -1.350916 -0.507425 -0.307537 2 1 0 -1.996376 -0.928231 -1.078054 3 6 0 -1.140212 0.887839 -0.298706 4 1 0 -1.631126 1.489991 -1.062765 5 6 0 -0.176225 1.449812 0.512905 6 1 0 0.065756 1.032909 1.485590 7 1 0 0.097609 2.491684 0.412455 8 6 0 -0.597432 -1.339018 0.495189 9 1 0 -0.244605 -1.024318 1.472365 10 1 0 -0.643206 -2.413939 0.381177 11 6 0 1.543039 0.468152 -0.229356 12 1 0 2.136220 0.936421 0.546105 13 1 0 1.477454 1.042099 -1.145826 14 6 0 1.337007 -0.898117 -0.237664 15 1 0 1.106736 -1.416264 -1.160753 16 1 0 1.763908 -1.529598 0.531360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089675 0.000000 3 C 1.411112 2.153720 0.000000 4 H 2.153731 2.445698 1.089665 0.000000 5 C 2.425655 3.391045 1.379781 2.145014 0.000000 6 H 2.755884 3.830239 2.158499 3.095553 1.085578 7 H 3.407531 4.278107 2.147153 2.483583 1.081930 8 C 1.379730 2.144967 2.425649 3.391023 2.820514 9 H 2.158507 3.095573 2.755930 3.830284 2.654536 10 H 2.147085 2.483496 3.407491 4.278039 3.894097 11 C 3.054970 3.898414 2.716760 3.437157 2.114351 12 H 3.869562 4.815928 3.383943 4.133738 2.368982 13 H 3.332181 3.994282 2.755646 3.141779 2.377451 14 C 2.717067 3.437819 3.054501 3.897905 2.892403 15 H 2.755725 3.142344 3.331785 3.993971 3.558301 16 H 3.383891 4.134198 3.868711 4.815123 3.555466 6 7 8 9 10 6 H 0.000000 7 H 1.811258 0.000000 8 C 2.654572 3.894124 0.000000 9 H 2.080549 3.688196 1.085539 0.000000 10 H 3.688240 4.961342 1.081919 1.811248 0.000000 11 C 2.332886 2.568243 2.893518 2.884266 3.668633 12 H 2.275689 2.567613 3.557115 3.220370 4.356296 13 H 2.986189 2.536436 3.559185 3.753730 4.332797 14 C 2.883496 3.667357 2.115069 2.332728 2.569420 15 H 3.753028 4.331901 2.377456 2.985473 2.536770 16 H 3.218807 4.354468 2.369294 2.274845 2.568815 11 12 13 14 15 11 C 0.000000 12 H 1.082810 0.000000 13 H 1.083343 1.818727 0.000000 14 C 1.381742 2.149085 2.146840 0.000000 15 H 2.146830 3.083557 2.486202 1.083325 0.000000 16 H 2.149064 2.494009 3.083607 1.082779 1.818781 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 -1.262680 -0.701407 -0.285154 2 1 0 -1.850690 -1.216561 -1.044267 3 6 0 -1.257767 0.709696 -0.285001 4 1 0 -1.842110 1.229122 -1.044020 5 6 0 -0.374693 1.411220 0.509882 6 1 0 -0.060665 1.040018 1.480488 7 1 0 -0.257307 2.481260 0.401225 8 6 0 -0.384569 -1.409277 0.509512 9 1 0 -0.067607 -1.040519 1.480053 10 1 0 -0.274583 -2.480051 0.400458 11 6 0 1.458717 0.686351 -0.254089 12 1 0 1.988155 1.240864 0.510561 13 1 0 1.297056 1.238990 -1.171743 14 6 0 1.454200 -0.695383 -0.253903 15 1 0 1.288931 -1.247199 -1.171388 16 1 0 1.979574 -1.253130 0.511152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991806 3.8662110 2.4556549 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 144.0471197668 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: "\\icnas3.cc.ic.ac.uk\sl8514\Desktop\year_3_comp_lab\exercise_1\cyclohexene_ts_pm6.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) = 0.112860209909 A.U. after 2 cycles NFock= 1 Conv=0.40D-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=3.91D+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=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-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=2.48D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.69D-07 Max=2.57D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=6.09D-08 Max=7.43D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.55D-08 Max=1.59D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.54D-09 Max=1.24D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 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 -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153797 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862506 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154012 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862489 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268327 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850807 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865350 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268549 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850784 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865331 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280328 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862543 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856153 0.000000 0.000000 0.000000 14 C 0.000000 4.280326 0.000000 0.000000 15 H 0.000000 0.000000 0.856143 0.000000 16 H 0.000000 0.000000 0.000000 0.862555 Mulliken charges: 1 1 C -0.153797 2 H 0.137494 3 C -0.154012 4 H 0.137511 5 C -0.268327 6 H 0.149193 7 H 0.134650 8 C -0.268549 9 H 0.149216 10 H 0.134669 11 C -0.280328 12 H 0.137457 13 H 0.143847 14 C -0.280326 15 H 0.143857 16 H 0.137445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016303 3 C -0.016501 5 C 0.015517 8 C 0.015336 11 C 0.000976 14 C 0.000976 APT charges: 1 1 C -0.194040 2 H 0.154242 3 C -0.194701 4 H 0.154304 5 C -0.219473 6 H 0.122200 7 H 0.154920 8 C -0.219989 9 H 0.122254 10 H 0.154928 11 C -0.303801 12 H 0.150722 13 H 0.135708 14 C -0.303713 15 H 0.135697 16 H 0.150665 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039798 3 C -0.040397 5 C 0.057648 8 C 0.057194 11 C -0.017371 14 C -0.017351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0012 Z= 0.1478 Tot= 0.5519 N-N= 1.440471197668D+02 E-N=-2.461441845006D+02 KE=-2.102709033372D+01 Exact polarizability: 62.762 0.020 67.155 6.713 -0.026 33.559 Approx polarizability: 52.479 0.027 60.149 7.642 -0.029 24.972 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 --- -948.7507 -2.6332 -1.7144 -0.1934 -0.0060 1.3364 Low frequencies --- 3.8495 145.0109 200.5294 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5132609 4.9025647 3.6312416 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 -- -948.7507 145.0108 200.5294 Red. masses -- 6.8313 2.0452 4.7283 Frc consts -- 3.6229 0.0253 0.1120 IR Inten -- 15.7324 0.5773 2.1970 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 2 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 3 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 4 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 5 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 0.24 -0.15 -0.11 6 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 7 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.25 -0.14 -0.10 8 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.14 0.10 9 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 10 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 11 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.01 0.21 0.09 12 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 13 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 14 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 15 1 0.19 0.05 -0.08 0.20 -0.21 0.30 -0.17 0.30 -0.09 16 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 4 5 6 A A A Frequencies -- 272.2922 355.0585 406.8554 Red. masses -- 2.6565 2.7484 2.0297 Frc consts -- 0.1160 0.2041 0.1980 IR Inten -- 0.4118 0.6348 1.2572 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.09 0.13 0.00 0.04 -0.11 0.03 0.12 2 1 -0.33 0.04 0.21 0.19 0.10 -0.10 -0.39 -0.01 0.36 3 6 -0.14 0.00 0.09 0.13 0.00 0.04 0.11 0.03 -0.12 4 1 -0.33 -0.04 0.21 0.19 -0.11 -0.10 0.39 -0.01 -0.36 5 6 0.03 0.07 -0.16 -0.01 0.22 -0.01 -0.05 0.01 0.06 6 1 0.13 0.22 -0.14 -0.02 0.47 0.07 -0.28 -0.02 0.13 7 1 0.03 0.06 -0.35 -0.09 0.21 -0.26 0.06 0.00 0.09 8 6 0.03 -0.07 -0.16 -0.02 -0.22 -0.01 0.05 0.01 -0.06 9 1 0.12 -0.22 -0.14 -0.02 -0.47 0.07 0.29 -0.02 -0.13 10 1 0.03 -0.06 -0.35 -0.09 -0.21 -0.26 -0.06 0.00 -0.09 11 6 0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 -0.03 0.02 12 1 0.03 -0.01 0.13 -0.09 -0.01 -0.01 -0.17 0.03 0.01 13 1 0.20 0.00 0.06 -0.09 -0.01 -0.01 -0.18 -0.06 0.01 14 6 0.10 0.00 0.07 -0.11 0.00 0.00 0.11 -0.03 -0.02 15 1 0.20 0.00 0.06 -0.09 0.01 -0.01 0.18 -0.06 -0.01 16 1 0.03 0.01 0.13 -0.09 0.01 -0.01 0.17 0.03 -0.01 7 8 9 A A A Frequencies -- 467.4229 592.4177 661.9934 Red. masses -- 3.6314 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2806 IR Inten -- 3.5568 3.2341 5.9979 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 2 1 0.25 0.07 -0.22 0.22 0.04 0.08 0.03 0.00 -0.01 3 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 4 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 5 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 6 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 7 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 8 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 9 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 10 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 11 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.07 0.29 13 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 14 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 16 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9589 796.8008 863.1626 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7745 0.0025 9.0538 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 2 1 -0.28 -0.02 0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 3 6 0.05 0.01 -0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 4 1 -0.28 0.03 0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 5 6 0.01 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 6 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 7 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 8 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 9 1 0.29 0.16 -0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 10 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 -0.01 11 6 -0.03 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 12 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 0.21 -0.42 0.16 13 1 0.01 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 14 6 -0.03 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 15 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 -0.05 -0.42 0.26 16 1 -0.04 0.01 0.04 -0.06 0.02 0.04 0.22 0.42 0.16 13 14 15 A A A Frequencies -- 897.9709 924.2120 927.0201 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9052 26.7721 0.8802 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 2 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 3 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 4 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 -0.02 -0.03 5 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 6 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.05 0.01 -0.02 7 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 8 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 10 1 0.32 0.02 0.06 0.45 0.02 -0.03 0.01 0.00 0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.03 -0.25 13 1 -0.23 -0.01 0.07 -0.10 0.02 0.03 -0.46 0.02 0.13 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.24 0.01 0.07 -0.09 -0.02 0.03 0.46 0.02 -0.13 16 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 16 17 18 A A A Frequencies -- 954.7001 973.5334 1035.6189 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4566 2.0777 0.7643 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 -0.01 0.02 0.02 2 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 -0.03 0.07 0.00 3 6 -0.04 0.02 0.03 -0.10 0.02 0.08 0.01 0.02 -0.02 4 1 0.10 -0.11 -0.17 0.48 -0.04 -0.42 0.03 0.07 0.00 5 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 -0.03 -0.03 0.02 6 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 7 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.19 -0.08 -0.27 8 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 9 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.02 0.12 10 1 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.20 -0.07 0.27 11 6 0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 0.05 0.16 13 1 0.21 -0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 0.10 14 6 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.20 0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 -0.10 16 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8487 1092.2649 1092.6960 Red. masses -- 1.4826 1.2194 1.3243 Frc consts -- 0.9591 0.8572 0.9316 IR Inten -- 10.1473 105.3138 8.1274 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.07 0.00 -0.01 -0.03 0.01 0.02 0.00 2 1 0.04 0.20 -0.06 0.00 -0.04 0.00 0.00 0.09 -0.04 3 6 -0.01 0.06 -0.07 -0.01 0.02 -0.02 -0.01 0.01 0.01 4 1 -0.04 0.21 0.06 0.00 0.07 0.01 0.00 0.06 0.03 5 6 -0.01 -0.10 0.04 -0.04 0.01 0.04 0.07 -0.04 -0.05 6 1 0.15 0.31 0.10 0.25 -0.02 -0.07 -0.40 0.15 0.17 7 1 -0.39 -0.05 -0.28 0.17 -0.03 -0.12 -0.37 0.04 0.13 8 6 0.01 -0.10 -0.04 -0.07 -0.02 0.05 -0.05 -0.03 0.02 9 1 -0.15 0.31 -0.10 0.39 0.08 -0.14 0.23 0.12 -0.12 10 1 0.39 -0.05 0.28 0.32 0.04 -0.17 0.25 0.02 -0.06 11 6 -0.03 0.00 0.01 -0.02 0.01 0.02 0.10 -0.01 -0.02 12 1 0.13 -0.02 -0.08 0.24 -0.05 -0.12 -0.33 0.11 0.17 13 1 0.20 -0.04 -0.05 0.28 -0.08 -0.09 -0.42 0.03 0.09 14 6 0.03 0.00 -0.01 -0.06 -0.01 0.03 -0.07 -0.01 0.01 15 1 -0.20 -0.04 0.05 0.43 0.08 -0.12 0.24 -0.01 -0.04 16 1 -0.13 -0.01 0.08 0.36 0.09 -0.18 0.18 0.07 -0.09 22 23 24 A A A Frequencies -- 1132.4182 1176.4495 1247.8562 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1277 1.0593 1.0596 IR Inten -- 0.3237 3.2343 0.8771 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 2 1 -0.01 -0.01 0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 3 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 4 1 0.01 -0.01 -0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 5 6 -0.01 0.00 0.00 -0.04 -0.04 -0.02 -0.05 0.00 -0.05 6 1 0.07 -0.04 -0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 7 1 0.03 0.00 -0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 8 6 0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 9 1 -0.07 -0.04 0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 10 1 -0.03 0.00 0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.14 0.46 -0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 13 1 0.03 -0.44 -0.17 0.04 0.00 -0.01 0.01 0.01 0.01 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.03 -0.44 0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 16 1 0.14 0.46 0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0840 1306.1376 1324.1625 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1903 0.3235 23.8877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 2 1 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 3 6 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 4 1 -0.19 -0.29 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 5 6 0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 6 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 7 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 8 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 0.19 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 10 1 0.16 -0.02 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 13 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 15 1 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 16 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.29 28 29 30 A A A Frequencies -- 1328.2366 1388.7206 1444.0148 Red. masses -- 1.1035 2.1699 3.9011 Frc consts -- 1.1471 2.4656 4.7927 IR Inten -- 9.6718 15.5389 1.3753 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.03 0.07 0.12 0.06 -0.05 0.21 -0.04 2 1 -0.05 0.17 -0.05 0.15 -0.18 0.18 0.09 -0.03 -0.01 3 6 -0.02 -0.03 -0.03 0.07 -0.12 0.06 -0.05 -0.21 -0.04 4 1 0.06 0.17 0.05 0.15 0.18 0.18 0.09 0.03 -0.01 5 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 -0.03 0.08 0.06 6 1 0.15 0.44 0.09 0.01 0.32 0.01 0.25 -0.08 -0.09 7 1 0.26 -0.01 0.42 0.25 -0.06 0.41 0.24 0.02 0.05 8 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 -0.03 -0.08 0.06 9 1 -0.14 0.44 -0.09 0.01 -0.32 0.01 0.25 0.08 -0.09 10 1 -0.26 0.00 -0.42 0.25 0.06 0.41 0.24 -0.02 0.05 11 6 0.00 0.00 0.00 -0.02 -0.04 0.01 0.07 0.25 -0.03 12 1 0.00 0.00 0.01 0.05 0.02 -0.08 -0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 0.08 0.03 0.02 -0.30 -0.05 -0.12 14 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 0.08 -0.03 0.02 -0.30 0.06 -0.12 16 1 0.00 0.00 -0.01 0.05 -0.02 -0.08 -0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.9505 1609.7768 2704.6708 Red. masses -- 8.9510 7.0491 1.0872 Frc consts -- 13.6015 10.7626 4.6858 IR Inten -- 1.6003 0.1673 0.7424 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.34 0.12 -0.25 0.21 -0.24 0.00 0.00 0.00 2 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 3 6 0.15 0.35 0.13 0.25 0.20 0.23 0.00 0.00 0.00 4 1 -0.01 0.02 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 5 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 6 1 -0.12 0.14 -0.02 -0.09 0.16 -0.09 -0.05 0.05 -0.14 7 1 -0.05 -0.10 -0.04 0.02 -0.16 0.09 0.01 0.09 0.00 8 6 -0.12 0.14 -0.13 0.20 -0.19 0.20 0.00 -0.01 -0.01 9 1 -0.11 -0.13 -0.01 0.09 0.16 0.09 0.05 0.05 0.13 10 1 -0.05 0.09 -0.05 -0.02 -0.16 -0.09 -0.01 0.08 0.00 11 6 -0.01 0.39 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 1 0.11 -0.01 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 13 1 -0.08 0.00 -0.19 0.00 -0.02 -0.01 0.06 -0.26 0.39 14 6 -0.01 -0.39 0.00 0.01 0.02 -0.01 0.02 0.00 0.05 15 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 16 1 0.11 0.00 0.18 -0.06 -0.03 0.02 -0.24 0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7069 2711.7442 2735.7979 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4386 10.0177 86.9559 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 2 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 3 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 4 1 -0.09 0.08 -0.11 -0.11 0.10 -0.13 0.02 -0.02 0.02 5 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 6 1 0.18 -0.17 0.53 0.16 -0.16 0.48 -0.01 0.01 -0.03 7 1 -0.05 -0.36 0.01 -0.05 -0.36 0.01 0.01 0.06 0.00 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.18 0.16 0.52 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 10 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 13 1 0.00 0.01 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 14 6 0.00 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.06 15 1 0.00 -0.02 -0.02 -0.02 -0.07 -0.10 -0.06 -0.27 -0.39 16 1 -0.03 0.04 -0.04 -0.06 0.07 -0.08 -0.24 0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0777 2758.4379 2762.5895 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.9001 90.7876 28.2211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 2 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 -0.01 -0.01 -0.02 3 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 4 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 0.02 -0.02 0.02 5 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 6 1 -0.04 0.03 -0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 7 1 0.02 0.16 -0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 8 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 0.02 9 1 0.04 0.03 0.11 0.02 0.03 0.07 -0.10 -0.13 -0.32 10 1 -0.02 0.16 0.01 0.03 -0.28 -0.03 -0.05 0.50 0.05 11 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 12 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 -0.11 -0.11 -0.16 13 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 15 1 0.01 0.02 0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 16 1 -0.01 0.01 -0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7509 2771.6688 2774.1398 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0532 24.7832 140.8369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 -0.04 -0.03 -0.05 3 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 0.33 -0.29 0.42 -0.04 0.03 -0.04 0.04 -0.03 0.05 5 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 6 1 0.07 -0.07 0.20 0.09 -0.12 0.29 0.06 -0.07 0.18 7 1 0.01 0.09 -0.01 0.06 0.51 -0.05 0.03 0.26 -0.03 8 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 0.01 -0.01 0.01 9 1 0.07 0.07 0.20 0.09 0.12 0.29 -0.06 -0.07 -0.19 10 1 0.01 -0.10 -0.02 0.06 -0.51 -0.05 -0.03 0.26 0.03 11 6 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 1 -0.07 -0.07 -0.11 0.13 0.13 0.18 0.21 0.22 0.31 13 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 -0.07 0.22 -0.37 14 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 15 1 0.03 0.10 0.17 -0.04 -0.11 -0.20 0.07 0.22 0.37 16 1 -0.07 0.08 -0.11 0.12 -0.13 0.18 -0.21 0.22 -0.31 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24486 466.79843 734.93274 X 0.99964 0.00144 0.02685 Y -0.00144 1.00000 -0.00011 Z -0.02685 0.00007 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39918 3.86621 2.45565 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.4 (Joules/Mol) 81.09354 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.64 288.52 391.77 510.85 585.37 (Kelvin) 672.52 852.36 952.46 1025.79 1146.42 1241.90 1291.98 1329.73 1333.77 1373.60 1400.70 1490.02 1507.62 1571.52 1572.14 1629.30 1692.65 1795.38 1867.65 1879.24 1905.17 1911.03 1998.06 2077.61 2310.60 2316.11 3891.41 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.935 Vibration 1 0.616 1.908 2.737 Vibration 2 0.638 1.839 2.128 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 0.129104D-45 -45.889059 -105.663464 Total V=0 0.357150D+14 13.552850 31.206591 Vib (Bot) 0.328917D-58 -58.482913 -134.661884 Vib (Bot) 1 0.140028D+01 0.146216 0.336675 Vib (Bot) 2 0.994143D+00 -0.002551 -0.005874 Vib (Bot) 3 0.708926D+00 -0.149399 -0.344005 Vib (Bot) 4 0.517917D+00 -0.285740 -0.657940 Vib (Bot) 5 0.435874D+00 -0.360639 -0.830403 Vib (Bot) 6 0.361642D+00 -0.441721 -1.017099 Vib (Bot) 7 0.254015D+00 -0.595141 -1.370362 Vib (V=0) 0.909906D+01 0.958996 2.208171 Vib (V=0) 1 0.198687D+01 0.298170 0.686563 Vib (V=0) 2 0.161280D+01 0.207580 0.477971 Vib (V=0) 3 0.136751D+01 0.135931 0.312992 Vib (V=0) 4 0.121989D+01 0.086320 0.198759 Vib (V=0) 5 0.116331D+01 0.065697 0.151273 Vib (V=0) 6 0.111708D+01 0.048083 0.110716 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128056 11.807786 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007173 0.000019330 -0.000016733 2 1 -0.000000092 0.000000600 -0.000000996 3 6 -0.000005459 -0.000004957 -0.000004163 4 1 -0.000000630 0.000000069 0.000000380 5 6 0.000009824 0.000010797 0.000002524 6 1 0.000004629 0.000000316 -0.000006647 7 1 -0.000008596 0.000002678 0.000001613 8 6 0.000008845 -0.000001161 0.000008493 9 1 -0.000002734 0.000000029 0.000008240 10 1 0.000009528 0.000001586 -0.000000922 11 6 -0.000012970 0.000015623 0.000012655 12 1 -0.000001405 -0.000005914 0.000002569 13 1 -0.000006823 0.000000941 0.000001990 14 6 0.000011852 -0.000032485 -0.000012781 15 1 -0.000007107 -0.000004803 0.000003342 16 1 0.000008310 -0.000002648 0.000000436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032485 RMS 0.000008728 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025255 RMS 0.000005329 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 --- -0.09130 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01521 0.01629 0.01866 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02870 0.03190 Eigenvalues --- 0.03910 0.04280 0.04495 0.04597 0.05590 Eigenvalues --- 0.06032 0.06100 0.06877 0.08286 0.09890 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22378 Eigenvalues --- 0.24865 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27825 0.39935 0.54365 Eigenvalues --- 0.55809 0.63933 Eigenvectors required to have negative eigenvalues: R13 R8 D8 D5 D11 1 -0.56905 -0.51747 0.21225 0.19265 -0.17151 A12 R2 R17 D14 R3 1 -0.16754 -0.15591 0.15366 -0.15363 0.13782 Angle between quadratic step and forces= 67.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030072 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R2 2.66662 0.00000 0.00000 -0.00001 -0.00001 2.66661 R3 2.60731 0.00003 0.00000 0.00007 0.00007 2.60738 R4 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R5 2.60741 0.00000 0.00000 -0.00003 -0.00003 2.60738 R6 2.05145 0.00000 0.00000 -0.00004 -0.00004 2.05141 R7 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R8 3.99554 0.00000 0.00000 0.00072 0.00072 3.99626 R9 4.40852 0.00000 0.00000 -0.00013 -0.00013 4.40839 R10 4.30043 0.00000 0.00000 -0.00056 -0.00056 4.29987 R11 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R12 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R13 3.99690 -0.00001 0.00000 -0.00064 -0.00064 3.99626 R14 4.40822 0.00000 0.00000 0.00017 0.00017 4.40839 R15 2.04622 0.00000 0.00000 -0.00003 -0.00003 2.04619 R16 2.04722 0.00000 0.00000 -0.00002 -0.00002 2.04720 R17 2.61111 0.00002 0.00000 0.00003 0.00003 2.61114 R18 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R19 2.04616 0.00001 0.00000 0.00003 0.00003 2.04619 A1 2.06543 0.00000 0.00000 0.00002 0.00002 2.06545 A2 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A3 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A4 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A5 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A6 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A7 2.12512 0.00000 0.00000 0.00009 0.00009 2.12521 A8 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A9 1.74417 0.00000 0.00000 -0.00016 -0.00016 1.74401 A10 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A11 1.78104 0.00001 0.00000 0.00031 0.00031 1.78134 A12 1.41940 0.00000 0.00000 0.00054 0.00054 1.41994 A13 2.12526 0.00000 0.00000 -0.00006 -0.00006 2.12521 A14 2.11111 0.00000 0.00000 0.00001 0.00001 2.11113 A15 1.74390 0.00000 0.00000 0.00011 0.00011 1.74401 A16 1.97865 -0.00001 0.00000 -0.00003 -0.00003 1.97862 A17 1.78165 -0.00001 0.00000 -0.00030 -0.00030 1.78134 A18 1.56405 0.00000 0.00000 -0.00005 -0.00005 1.56401 A19 1.57258 -0.00001 0.00000 -0.00049 -0.00049 1.57209 A20 1.91766 0.00001 0.00000 0.00024 0.00024 1.91790 A21 2.04350 -0.00001 0.00000 -0.00053 -0.00053 2.04297 A22 1.72073 0.00001 0.00000 0.00040 0.00040 1.72113 A23 1.99313 0.00000 0.00000 0.00011 0.00011 1.99325 A24 2.11018 -0.00001 0.00000 -0.00005 -0.00005 2.11013 A25 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A26 1.91816 -0.00001 0.00000 -0.00026 -0.00026 1.91790 A27 1.57193 0.00000 0.00000 0.00016 0.00016 1.57209 A28 1.56373 0.00001 0.00000 0.00028 0.00028 1.56401 A29 1.72155 -0.00001 0.00000 -0.00042 -0.00042 1.72113 A30 2.04276 0.00000 0.00000 0.00020 0.00020 2.04296 A31 1.28192 0.00001 0.00000 0.00044 0.00044 1.28235 A32 2.10570 0.00001 0.00000 0.00004 0.00004 2.10574 A33 2.11019 0.00000 0.00000 -0.00006 -0.00006 2.11013 A34 1.99330 0.00000 0.00000 -0.00005 -0.00005 1.99325 D1 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D2 -2.96263 0.00000 0.00000 0.00002 0.00002 -2.96261 D3 2.96256 0.00000 0.00000 0.00006 0.00006 2.96261 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D5 -2.73964 0.00000 0.00000 0.00011 0.00011 -2.73953 D6 -0.01208 0.00000 0.00000 -0.00011 -0.00011 -0.01219 D7 1.91912 -0.00001 0.00000 -0.00040 -0.00041 1.91871 D8 0.58413 0.00000 0.00000 0.00012 0.00012 0.58425 D9 -2.97149 0.00000 0.00000 -0.00010 -0.00010 -2.97159 D10 -1.04029 -0.00001 0.00000 -0.00040 -0.00040 -1.04069 D11 -0.58448 0.00000 0.00000 0.00023 0.00023 -0.58425 D12 2.97166 0.00000 0.00000 -0.00007 -0.00007 2.97159 D13 1.04102 0.00000 0.00000 -0.00033 -0.00033 1.04069 D14 2.73934 0.00000 0.00000 0.00019 0.00019 2.73953 D15 0.01231 0.00000 0.00000 -0.00012 -0.00012 0.01219 D16 -1.91834 0.00000 0.00000 -0.00038 -0.00038 -1.91871 D17 2.14270 0.00000 0.00000 -0.00056 -0.00056 2.14214 D18 -1.38464 -0.00001 0.00000 -0.00029 -0.00029 -1.38493 D19 -3.05490 0.00000 0.00000 0.00045 0.00045 -3.05445 D20 1.23516 0.00000 0.00000 0.00033 0.00033 1.23549 D21 -0.90925 0.00000 0.00000 0.00043 0.00043 -0.90882 D22 1.04930 0.00000 0.00000 0.00041 0.00041 1.04971 D23 -0.94383 0.00000 0.00000 0.00029 0.00029 -0.94354 D24 -3.08825 0.00000 0.00000 0.00039 0.00039 -3.08785 D25 2.15261 0.00000 0.00000 0.00043 0.00043 2.15304 D26 0.90834 0.00000 0.00000 0.00048 0.00048 0.90882 D27 -1.23592 0.00000 0.00000 0.00042 0.00042 -1.23549 D28 3.05397 0.00000 0.00000 0.00048 0.00048 3.05445 D29 3.08743 0.00000 0.00000 0.00043 0.00043 3.08785 D30 0.94317 0.00000 0.00000 0.00037 0.00037 0.94354 D31 -1.05013 0.00000 0.00000 0.00042 0.00042 -1.04971 D32 0.00047 0.00000 0.00000 -0.00047 -0.00047 0.00000 D33 -0.45642 0.00000 0.00000 -0.00036 -0.00036 -0.45678 D34 1.78890 -0.00001 0.00000 -0.00043 -0.00043 1.78847 D35 -1.77981 0.00000 0.00000 -0.00062 -0.00062 -1.78043 D36 0.45715 0.00000 0.00000 -0.00037 -0.00037 0.45678 D37 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D38 2.24557 -0.00001 0.00000 -0.00032 -0.00032 2.24525 D39 -1.32314 0.00000 0.00000 -0.00051 -0.00051 -1.32365 D40 1.78082 0.00000 0.00000 -0.00039 -0.00039 1.78043 D41 1.32392 0.00000 0.00000 -0.00027 -0.00027 1.32365 D42 -2.71394 0.00000 0.00000 -0.00035 -0.00035 -2.71429 D43 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D44 -1.78843 0.00000 0.00000 -0.00004 -0.00004 -1.78847 D45 -2.24532 0.00000 0.00000 0.00007 0.00007 -2.24525 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 2.71448 0.00000 0.00000 -0.00019 -0.00019 2.71429 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001021 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-3.021957D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3797 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0856 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0819 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1144 -DE/DX = 0.0 ! ! R9 R(6,11) 2.3329 -DE/DX = 0.0 ! ! R10 R(6,12) 2.2757 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1151 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3327 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3405 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.1405 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.715 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3423 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.7118 -DE/DX = 0.0 ! ! A6 A(4,3,5) 120.1414 -DE/DX = 0.0 ! ! A7 A(3,5,6) 121.7602 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.9592 -DE/DX = 0.0 ! ! A9 A(3,5,11) 99.9335 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.3651 -DE/DX = 0.0 ! ! A11 A(7,5,11) 102.046 -DE/DX = 0.0 ! ! A12 A(5,6,12) 81.3257 -DE/DX = 0.0 ! ! A13 A(1,8,9) 121.7687 -DE/DX = 0.0 ! ! A14 A(1,8,10) 120.9579 -DE/DX = 0.0 ! ! A15 A(1,8,14) 99.9182 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3681 -DE/DX = 0.0 ! ! A17 A(10,8,14) 102.0808 -DE/DX = 0.0 ! ! A18 A(5,11,12) 89.6135 -DE/DX = 0.0 ! ! A19 A(5,11,13) 90.1021 -DE/DX = 0.0 ! ! A20 A(5,11,14) 109.8737 -DE/DX = 0.0 ! ! A21 A(6,11,13) 117.0837 -DE/DX = 0.0 ! ! A22 A(6,11,14) 98.5905 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.1982 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9043 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6469 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.9022 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.0649 -DE/DX = 0.0 ! ! A28 A(8,14,16) 89.595 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6377 -DE/DX = 0.0 ! ! A30 A(9,14,15) 117.0417 -DE/DX = 0.0 ! ! A31 A(9,14,16) 73.4484 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6475 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9048 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2075 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0037 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -169.7464 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) 169.7421 -DE/DX = 0.0 ! ! D4 D(8,1,3,5) -0.0005 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -156.9701 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -0.692 -DE/DX = 0.0 ! ! D7 D(2,1,8,14) 109.9575 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) 33.468 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) -170.2539 -DE/DX = 0.0 ! ! D10 D(3,1,8,14) -59.6044 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -33.4885 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 170.2637 -DE/DX = 0.0 ! ! D13 D(1,3,5,11) 59.646 -DE/DX = 0.0 ! ! D14 D(4,3,5,6) 156.9528 -DE/DX = 0.0 ! ! D15 D(4,3,5,7) 0.7051 -DE/DX = 0.0 ! ! D16 D(4,3,5,11) -109.9127 -DE/DX = 0.0 ! ! D17 D(3,5,6,12) 122.7677 -DE/DX = 0.0 ! ! D18 D(7,5,6,12) -79.3342 -DE/DX = 0.0 ! ! D19 D(3,5,11,12) -175.0326 -DE/DX = 0.0 ! ! D20 D(3,5,11,13) 70.7693 -DE/DX = 0.0 ! ! D21 D(3,5,11,14) -52.0964 -DE/DX = 0.0 ! ! D22 D(7,5,11,12) 60.1204 -DE/DX = 0.0 ! ! D23 D(7,5,11,13) -54.0777 -DE/DX = 0.0 ! ! D24 D(7,5,11,14) -176.9434 -DE/DX = 0.0 ! ! D25 D(5,6,11,12) 123.3356 -DE/DX = 0.0 ! ! D26 D(1,8,14,11) 52.0441 -DE/DX = 0.0 ! ! D27 D(1,8,14,15) -70.8128 -DE/DX = 0.0 ! ! D28 D(1,8,14,16) 174.9795 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) 176.8965 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) 54.0396 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) -60.1681 -DE/DX = 0.0 ! ! D32 D(5,11,14,8) 0.0272 -DE/DX = 0.0 ! ! D33 D(5,11,14,9) -26.151 -DE/DX = 0.0 ! ! D34 D(5,11,14,15) 102.4963 -DE/DX = 0.0 ! ! D35 D(5,11,14,16) -101.9755 -DE/DX = 0.0 ! ! D36 D(6,11,14,8) 26.1925 -DE/DX = 0.0 ! ! D37 D(6,11,14,9) 0.0143 -DE/DX = 0.0 ! ! D38 D(6,11,14,15) 128.6616 -DE/DX = 0.0 ! ! D39 D(6,11,14,16) -75.8101 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) 102.0333 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) 75.8552 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.4975 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0307 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) -102.4692 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) -128.6474 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.0001 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5282 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-110|Freq|RPM6|ZDO|C6H10|SL8514|20-Feb-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||cycl ohexene ts pm6||0,1|C,-1.3509160504,-0.5074252326,-0.3075370346|H,-1.9 963761942,-0.9282305888,-1.0780535099|C,-1.1402119336,0.8878391016,-0. 2987058743|H,-1.6311255573,1.4899909668,-1.0627652878|C,-0.1762251773, 1.4498120405,0.512904613|H,0.0657563294,1.0329094726,1.4855904922|H,0. 0976093867,2.4916835094,0.4124547975|C,-0.5974317626,-1.3390178665,0.4 951888439|H,-0.244604517,-1.0243183169,1.4723648068|H,-0.6432059469,-2 .4139386261,0.3811773593|C,1.5430393798,0.4681517408,-0.2293562736|H,2 .1362195874,0.9364209257,0.5461045842|H,1.4774541827,1.0420987871,-1.1 45825729|C,1.3370066358,-0.8981174554,-0.2376639275|H,1.1067363795,-1. 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 20 20:54:03 2017.