Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11372. 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 31-Jan-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yhw14\TS Computational\Exercise 1\ts_opt_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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.30341 0.69659 0. H -3.74179 0.19272 -0.7868 C -5.14265 0.00449 0.81066 C -4.27747 2.13683 -0.00083 H -3.6972 2.61914 -0.78772 C -5.09129 2.86009 0.8081 H -5.52773 0.40582 1.74214 H -5.27332 -1.06555 0.71916 H -5.49435 2.47514 1.7386 H -5.18388 3.9339 0.71398 C -7.05439 0.78336 0.04009 H -6.84374 0.20856 -0.85348 H -7.52205 0.21302 0.83257 C -7.03311 2.13903 0.04163 H -7.47877 2.72139 0.83788 H -6.8046 2.70929 -0.85033 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H7 Dist= 4.38D+00. Add virtual bond connecting atoms H13 and H7 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.17D+00. Add virtual bond connecting atoms C14 and H9 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0901 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3567 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4405 calculate D2E/DX2 analytically ! ! R4 R(3,7) 1.0849 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.2034 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.3564 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0847 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(6,14) 2.2086 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.3174 calculate D2E/DX2 analytically ! ! R13 R(7,13) 2.2004 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3153 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0832 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0826 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3558 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0825 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0831 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.9426 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 116.9014 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.4365 calculate D2E/DX2 analytically ! ! A4 A(1,3,7) 122.9491 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 121.9214 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 98.4774 calculate D2E/DX2 analytically ! ! A7 A(7,3,8) 113.3054 calculate D2E/DX2 analytically ! ! A8 A(8,3,11) 102.4301 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 116.8935 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 121.4665 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 120.9243 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 123.0475 calculate D2E/DX2 analytically ! ! A13 A(4,6,10) 121.9183 calculate D2E/DX2 analytically ! ! A14 A(4,6,14) 98.422 calculate D2E/DX2 analytically ! ! A15 A(9,6,10) 113.2713 calculate D2E/DX2 analytically ! ! A16 A(10,6,14) 102.6272 calculate D2E/DX2 analytically ! ! A17 A(3,7,13) 86.2373 calculate D2E/DX2 analytically ! ! A18 A(3,11,12) 86.1121 calculate D2E/DX2 analytically ! ! A19 A(3,11,13) 86.1336 calculate D2E/DX2 analytically ! ! A20 A(3,11,14) 109.8414 calculate D2E/DX2 analytically ! ! A21 A(7,11,12) 113.0384 calculate D2E/DX2 analytically ! ! A22 A(7,11,14) 98.7265 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.9035 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.1884 calculate D2E/DX2 analytically ! ! A26 A(6,14,11) 109.9153 calculate D2E/DX2 analytically ! ! A27 A(6,14,15) 86.0474 calculate D2E/DX2 analytically ! ! A28 A(6,14,16) 85.8949 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.9992 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 69.903 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 112.7664 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.1603 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 121.9265 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.167 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,7) 164.5987 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 1.0142 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -109.4273 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,7) -25.4219 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,8) 170.9936 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,11) 60.552 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) -0.0588 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.3312 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,5) -170.4252 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,6) -0.0351 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,13) 118.0742 calculate D2E/DX2 analytically ! ! D12 D(8,3,7,13) -77.0656 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,12) 70.3066 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,13) -175.1867 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,14) -52.2829 calculate D2E/DX2 analytically ! ! D16 D(8,3,11,12) -55.1637 calculate D2E/DX2 analytically ! ! D17 D(8,3,11,13) 59.343 calculate D2E/DX2 analytically ! ! D18 D(8,3,11,14) -177.7532 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,9) 25.2405 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) -170.9088 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,14) -60.2636 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,9) -164.7542 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,10) -0.9035 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,14) 109.7417 calculate D2E/DX2 analytically ! ! D25 D(4,6,14,11) 51.8658 calculate D2E/DX2 analytically ! ! D26 D(4,6,14,15) 174.7173 calculate D2E/DX2 analytically ! ! D27 D(4,6,14,16) -70.6759 calculate D2E/DX2 analytically ! ! D28 D(10,6,14,11) 177.3789 calculate D2E/DX2 analytically ! ! D29 D(10,6,14,15) -59.7695 calculate D2E/DX2 analytically ! ! D30 D(10,6,14,16) 54.8372 calculate D2E/DX2 analytically ! ! D31 D(3,7,11,13) 122.2608 calculate D2E/DX2 analytically ! ! D32 D(3,11,14,6) 0.2161 calculate D2E/DX2 analytically ! ! D33 D(3,11,14,9) -26.0427 calculate D2E/DX2 analytically ! ! D34 D(3,11,14,15) -97.901 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,16) 98.0344 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,6) 26.3743 calculate D2E/DX2 analytically ! ! D37 D(7,11,14,9) 0.1154 calculate D2E/DX2 analytically ! ! D38 D(7,11,14,15) -71.7428 calculate D2E/DX2 analytically ! ! D39 D(7,11,14,16) 124.1926 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,6) -97.8157 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) -124.0746 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 164.0672 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0026 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,6) 98.4044 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) 72.1455 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.2873 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -163.7773 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 -4.303406 0.696594 0.000000 2 1 0 -3.741793 0.192719 -0.786802 3 6 0 -5.142655 0.004487 0.810662 4 6 0 -4.277469 2.136826 -0.000825 5 1 0 -3.697203 2.619141 -0.787722 6 6 0 -5.091294 2.860094 0.808098 7 1 0 -5.527730 0.405819 1.742140 8 1 0 -5.273320 -1.065547 0.719160 9 1 0 -5.494355 2.475142 1.738601 10 1 0 -5.183878 3.933902 0.713979 11 6 0 -7.054388 0.783356 0.040089 12 1 0 -6.843745 0.208563 -0.853475 13 1 0 -7.522046 0.213016 0.832573 14 6 0 -7.033106 2.139033 0.041634 15 1 0 -7.478775 2.721387 0.837879 16 1 0 -6.804603 2.709287 -0.850333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090118 0.000000 3 C 1.356659 2.133011 0.000000 4 C 1.440466 2.164315 2.440067 0.000000 5 H 2.164295 2.426832 3.388300 1.090203 0.000000 6 C 2.440189 3.388178 2.856070 1.356386 2.132648 7 H 2.149086 3.103310 1.084897 2.756350 3.827509 8 H 2.136133 2.489323 1.081859 3.430057 4.281561 9 H 2.757594 3.828654 2.662499 2.149621 3.103675 10 H 3.430038 4.281168 3.930820 2.135885 2.488756 11 C 2.752642 3.464951 2.203439 3.089471 3.914852 12 H 2.723952 3.102709 2.388453 3.321292 3.964333 13 H 3.359564 4.112554 2.388612 3.863014 4.800439 14 C 3.087657 3.912440 2.953218 2.755965 3.470819 15 H 3.858082 4.795705 3.583259 3.360580 4.117441 16 H 3.321142 3.964588 3.582865 2.726863 3.109338 6 7 8 9 10 6 C 0.000000 7 H 2.662025 0.000000 8 H 3.930865 1.810008 0.000000 9 H 1.084658 2.069595 3.691151 0.000000 10 H 1.081894 3.690897 5.000252 1.809483 0.000000 11 C 2.959124 2.317368 2.655519 2.860207 3.725436 12 H 3.586436 2.916851 2.561791 3.698255 4.369236 13 H 3.593908 2.200405 2.589277 3.170115 4.396145 14 C 2.208626 2.856905 3.718228 2.315258 2.663315 15 H 2.391692 3.160082 4.383947 2.193139 2.598480 16 H 2.389260 3.695577 4.365491 2.911040 2.563884 11 12 13 14 15 11 C 0.000000 12 H 1.083150 0.000000 13 H 1.082600 1.817380 0.000000 14 C 1.355845 2.136303 2.138735 0.000000 15 H 2.138349 3.094871 2.508750 1.082480 0.000000 16 H 2.136458 2.501032 3.094877 1.083055 1.817887 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 -1.239667 0.741140 -0.293564 2 1 0 -1.801280 1.245015 -1.080366 3 6 0 -0.400418 1.433247 0.517098 4 6 0 -1.265604 -0.699092 -0.294389 5 1 0 -1.845870 -1.181407 -1.081286 6 6 0 -0.451779 -1.422360 0.514534 7 1 0 -0.015343 1.031915 1.448576 8 1 0 -0.269754 2.503281 0.425596 9 1 0 -0.048718 -1.037408 1.445037 10 1 0 -0.359194 -2.496168 0.420415 11 6 0 1.511315 0.654379 -0.253475 12 1 0 1.300672 1.229171 -1.147039 13 1 0 1.978973 1.224719 0.539009 14 6 0 1.490033 -0.701298 -0.251930 15 1 0 1.935702 -1.283652 0.544315 16 1 0 1.261530 -1.271553 -1.143897 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3361534 3.7676474 2.4005590 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 143.6161149969 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) = 0.108220606443 A.U. after 14 cycles NFock= 13 Conv=0.37D-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=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.52D-03 Max=3.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.39D-04 Max=4.62D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.49D-05 Max=6.33D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.25D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.39D-06 Max=2.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.73D-07 Max=3.66D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.18D-08 Max=8.19D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.49D-08 Max=1.26D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=9.47D-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 -- -1.05871 -0.95791 -0.93349 -0.80527 -0.75245 Alpha occ. eigenvalues -- -0.66043 -0.62072 -0.58873 -0.53678 -0.51517 Alpha occ. eigenvalues -- -0.50767 -0.46082 -0.45522 -0.43928 -0.42893 Alpha occ. eigenvalues -- -0.33562 -0.33348 Alpha virt. eigenvalues -- 0.01644 0.03819 0.09242 0.17666 0.19506 Alpha virt. eigenvalues -- 0.20988 0.21538 0.21698 0.21985 0.22179 Alpha virt. eigenvalues -- 0.22886 0.23608 0.23718 0.23875 0.24635 Alpha virt. eigenvalues -- 0.24638 0.24904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142114 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862940 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.282090 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141081 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863022 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.283231 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847212 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861873 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847109 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861803 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287487 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854570 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 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861507 0.000000 0.000000 0.000000 14 C 0.000000 4.287936 0.000000 0.000000 15 H 0.000000 0.000000 0.861579 0.000000 16 H 0.000000 0.000000 0.000000 0.854444 Mulliken charges: 1 1 C -0.142114 2 H 0.137060 3 C -0.282090 4 C -0.141081 5 H 0.136978 6 C -0.283231 7 H 0.152788 8 H 0.138127 9 H 0.152891 10 H 0.138197 11 C -0.287487 12 H 0.145430 13 H 0.138493 14 C -0.287936 15 H 0.138421 16 H 0.145556 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005054 3 C 0.008824 4 C -0.004103 6 C 0.007857 11 C -0.003565 14 C -0.003960 APT charges: 1 1 C -0.142114 2 H 0.137060 3 C -0.282090 4 C -0.141081 5 H 0.136978 6 C -0.283231 7 H 0.152788 8 H 0.138127 9 H 0.152891 10 H 0.138197 11 C -0.287487 12 H 0.145430 13 H 0.138493 14 C -0.287936 15 H 0.138421 16 H 0.145556 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005054 3 C 0.008824 4 C -0.004103 6 C 0.007857 11 C -0.003565 14 C -0.003960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3143 Y= -0.0015 Z= 0.1300 Tot= 0.3402 N-N= 1.436161149969D+02 E-N=-2.452102009267D+02 KE=-2.102424169679D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.472 0.255 56.834 12.596 -0.238 26.000 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 0.000016909 -0.000026040 0.000039512 2 1 0.000006160 -0.000021898 -0.000020997 3 6 0.017976227 -0.007234924 0.007164100 4 6 0.000060878 -0.000011496 -0.000048831 5 1 0.000009233 0.000007241 -0.000014559 6 6 0.017927269 0.006714229 0.007044360 7 1 -0.000083411 -0.000023091 0.000033787 8 1 0.000007331 -0.000030531 0.000019070 9 1 0.000028997 -0.000035396 0.000125562 10 1 0.000002442 0.000001281 0.000015278 11 6 -0.017991333 0.007077431 -0.007282895 12 1 -0.000014156 0.000037897 0.000014930 13 1 0.000104228 0.000073438 0.000034716 14 6 -0.018073827 -0.006496035 -0.007144724 15 1 -0.000002982 -0.000009301 -0.000045664 16 1 0.000026033 -0.000022804 0.000066355 ------------------------------------------------------------------- Cartesian Forces: Max 0.018073827 RMS 0.005933129 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016701855 RMS 0.002561715 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 --- -0.01614 0.00168 0.00609 0.00848 0.01037 Eigenvalues --- 0.01172 0.01315 0.01496 0.01609 0.01871 Eigenvalues --- 0.02110 0.02316 0.02541 0.02647 0.03088 Eigenvalues --- 0.03401 0.04002 0.04274 0.04508 0.05437 Eigenvalues --- 0.05853 0.06005 0.06621 0.08068 0.09142 Eigenvalues --- 0.10758 0.10975 0.12141 0.21824 0.22693 Eigenvalues --- 0.25021 0.26080 0.26440 0.27083 0.27236 Eigenvalues --- 0.27339 0.27688 0.27911 0.40329 0.60491 Eigenvalues --- 0.61950 0.69669 Eigenvectors required to have negative eigenvalues: R11 R6 D19 D4 D22 1 0.52273 0.49158 -0.24649 0.21998 -0.19298 D47 D42 D1 A17 D11 1 -0.18428 0.17891 0.17026 0.15673 -0.13857 RFO step: Lambda0=1.429356856D-02 Lambda=-3.94901032D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.618 Iteration 1 RMS(Cart)= 0.02624185 RMS(Int)= 0.00147810 Iteration 2 RMS(Cart)= 0.00115308 RMS(Int)= 0.00086626 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00086626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06002 0.00003 0.00000 -0.00101 -0.00101 2.05901 R2 2.56371 0.00070 0.00000 0.02347 0.02354 2.58725 R3 2.72209 0.00113 0.00000 -0.03179 -0.03157 2.69051 R4 2.05016 0.00001 0.00000 0.00014 0.00070 2.05086 R5 2.04442 0.00003 0.00000 0.00141 0.00141 2.04582 R6 4.16390 0.01518 0.00000 -0.15605 -0.15639 4.00750 R7 2.06019 0.00002 0.00000 -0.00107 -0.00107 2.05911 R8 2.56320 0.00054 0.00000 0.02322 0.02338 2.58657 R9 2.04971 -0.00067 0.00000 0.00016 0.00064 2.05034 R10 2.04448 0.00000 0.00000 0.00126 0.00126 2.04574 R11 4.17370 0.01670 0.00000 -0.15462 -0.15452 4.01918 R12 4.37919 0.00375 0.00000 -0.01358 -0.01365 4.36555 R13 4.15816 0.00189 0.00000 0.06819 0.06806 4.22622 R14 4.37520 0.00352 0.00000 -0.00236 -0.00263 4.37258 R15 2.04686 -0.00004 0.00000 0.00111 0.00111 2.04796 R16 2.04582 -0.00126 0.00000 -0.00002 0.00009 2.04591 R17 2.56218 -0.00098 0.00000 0.02736 0.02714 2.58932 R18 2.04559 -0.00004 0.00000 0.00060 0.00060 2.04619 R19 2.04668 -0.00006 0.00000 0.00084 0.00084 2.04752 A1 2.11085 -0.00012 0.00000 -0.00758 -0.00741 2.10344 A2 2.04031 -0.00001 0.00000 0.01688 0.01703 2.05735 A3 2.11947 0.00022 0.00000 -0.01306 -0.01367 2.10580 A4 2.14587 0.00046 0.00000 -0.00990 -0.01296 2.13291 A5 2.12793 -0.00025 0.00000 -0.01367 -0.01413 2.11380 A6 1.71876 0.00321 0.00000 0.03442 0.03473 1.75349 A7 1.97755 0.00017 0.00000 -0.00015 -0.00127 1.97628 A8 1.78774 0.00000 0.00000 -0.01054 -0.01075 1.77700 A9 2.04018 0.00013 0.00000 0.01692 0.01705 2.05723 A10 2.11999 -0.00007 0.00000 -0.01333 -0.01385 2.10614 A11 2.11053 0.00002 0.00000 -0.00735 -0.00724 2.10329 A12 2.14758 0.00086 0.00000 -0.00920 -0.01129 2.13630 A13 2.12788 -0.00003 0.00000 -0.01190 -0.01226 2.11562 A14 1.71779 0.00335 0.00000 0.03279 0.03308 1.75087 A15 1.97696 -0.00022 0.00000 -0.00144 -0.00330 1.97366 A16 1.79118 -0.00041 0.00000 -0.01689 -0.01703 1.77415 A17 1.50513 0.00504 0.00000 -0.06102 -0.06068 1.44445 A18 1.50294 0.00074 0.00000 0.06145 0.06239 1.56533 A19 1.50332 -0.00099 0.00000 0.04516 0.04533 1.54864 A20 1.91709 -0.00051 0.00000 0.00355 0.00338 1.92048 A21 1.97289 -0.00012 0.00000 0.06651 0.06644 2.03934 A22 1.72310 0.00040 0.00000 0.00086 0.00160 1.72470 A23 1.99142 -0.00026 0.00000 0.00052 -0.00317 1.98825 A24 2.12762 -0.00073 0.00000 -0.01720 -0.01934 2.10827 A25 2.13259 0.00118 0.00000 -0.01209 -0.01303 2.11956 A26 1.91838 -0.00148 0.00000 -0.00019 -0.00059 1.91779 A27 1.50181 0.00026 0.00000 0.04840 0.04897 1.55078 A28 1.49915 0.00102 0.00000 0.06568 0.06675 1.56590 A29 1.72786 -0.00014 0.00000 -0.00467 -0.00351 1.72435 A30 1.22004 0.00039 0.00000 0.04533 0.04516 1.26519 A31 1.96815 -0.00012 0.00000 0.07048 0.07024 2.03838 A32 2.13210 0.00077 0.00000 -0.01273 -0.01420 2.11790 A33 2.12802 -0.00067 0.00000 -0.01686 -0.01903 2.10899 A34 1.99259 -0.00002 0.00000 0.00040 -0.00322 1.98937 D1 2.87279 0.00204 0.00000 -0.09882 -0.09874 2.77405 D2 0.01770 0.00033 0.00000 0.00574 0.00538 0.02308 D3 -1.90987 -0.00188 0.00000 -0.00062 -0.00043 -1.91030 D4 -0.44370 0.00264 0.00000 -0.12315 -0.12275 -0.56644 D5 2.98440 0.00094 0.00000 -0.01859 -0.01863 2.96577 D6 1.05683 -0.00128 0.00000 -0.02495 -0.02444 1.03240 D7 -0.00103 -0.00001 0.00000 0.00363 0.00357 0.00254 D8 2.97284 0.00051 0.00000 -0.02197 -0.02205 2.95079 D9 -2.97448 -0.00057 0.00000 0.02923 0.02921 -2.94527 D10 -0.00061 -0.00006 0.00000 0.00363 0.00359 0.00298 D11 2.06078 -0.00016 0.00000 0.08038 0.08004 2.14082 D12 -1.34505 0.00135 0.00000 -0.01794 -0.01838 -1.36343 D13 1.22708 0.00081 0.00000 0.01380 0.01302 1.24010 D14 -3.05759 0.00058 0.00000 0.00309 0.00301 -3.05458 D15 -0.91251 0.00138 0.00000 0.00808 0.00785 -0.90466 D16 -0.96279 -0.00013 0.00000 0.01916 0.01892 -0.94387 D17 1.03573 -0.00037 0.00000 0.00845 0.00890 1.04463 D18 -3.10238 0.00044 0.00000 0.01345 0.01375 -3.08863 D19 0.44053 -0.00318 0.00000 0.12199 0.12158 0.56212 D20 -2.98292 -0.00047 0.00000 0.02060 0.02042 -2.96250 D21 -1.05180 0.00143 0.00000 0.01860 0.01803 -1.03377 D22 -2.87550 -0.00263 0.00000 0.09763 0.09758 -2.77793 D23 -0.01577 0.00008 0.00000 -0.00376 -0.00359 -0.01936 D24 1.91535 0.00198 0.00000 -0.00576 -0.00598 1.90937 D25 0.90523 -0.00162 0.00000 -0.00137 -0.00126 0.90396 D26 3.04939 -0.00092 0.00000 0.00363 0.00302 3.05241 D27 -1.23353 -0.00108 0.00000 -0.00846 -0.00768 -1.24120 D28 3.09585 -0.00051 0.00000 -0.00751 -0.00799 3.08786 D29 -1.04318 0.00019 0.00000 -0.00250 -0.00370 -1.04688 D30 0.95709 0.00003 0.00000 -0.01460 -0.01440 0.94269 D31 2.13385 0.00019 0.00000 0.01329 0.01491 2.14877 D32 0.00377 0.00020 0.00000 -0.00322 -0.00319 0.00058 D33 -0.45453 0.00088 0.00000 -0.00734 -0.00682 -0.46135 D34 -1.70869 0.00053 0.00000 -0.05857 -0.05815 -1.76684 D35 1.71102 0.00019 0.00000 0.07191 0.07174 1.78277 D36 0.46032 -0.00032 0.00000 0.00307 0.00253 0.46285 D37 0.00201 0.00036 0.00000 -0.00106 -0.00110 0.00092 D38 -1.25215 0.00001 0.00000 -0.05229 -0.05242 -1.30457 D39 2.16757 -0.00034 0.00000 0.07819 0.07747 2.24504 D40 -1.70721 -0.00006 0.00000 -0.07538 -0.07517 -1.78238 D41 -2.16551 0.00062 0.00000 -0.07950 -0.07880 -2.24431 D42 2.86351 0.00027 0.00000 -0.13073 -0.13013 2.73338 D43 0.00005 -0.00008 0.00000 -0.00025 -0.00024 -0.00019 D44 1.71748 -0.00086 0.00000 0.05091 0.05048 1.76796 D45 1.25918 -0.00019 0.00000 0.04678 0.04685 1.30603 D46 0.00501 -0.00053 0.00000 -0.00445 -0.00447 0.00054 D47 -2.85845 -0.00088 0.00000 0.12603 0.12542 -2.73304 Item Value Threshold Converged? Maximum Force 0.016702 0.000450 NO RMS Force 0.002562 0.000300 NO Maximum Displacement 0.083412 0.001800 NO RMS Displacement 0.026405 0.001200 NO Predicted change in Energy= 5.622187D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.289808 0.704278 0.002892 2 1 0 -3.723622 0.184334 -0.769298 3 6 0 -5.173819 0.022065 0.795093 4 6 0 -4.265144 2.127823 0.001797 5 1 0 -3.683210 2.626596 -0.772723 6 6 0 -5.122201 2.841644 0.795149 7 1 0 -5.497026 0.400142 1.759669 8 1 0 -5.313123 -1.046040 0.686590 9 1 0 -5.460512 2.478100 1.759823 10 1 0 -5.228017 3.913328 0.684556 11 6 0 -7.013482 0.776942 0.058152 12 1 0 -6.867894 0.219199 -0.859567 13 1 0 -7.524733 0.220578 0.833528 14 6 0 -6.992111 2.146984 0.057310 15 1 0 -7.485927 2.718523 0.833159 16 1 0 -6.829128 2.699331 -0.860472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089581 0.000000 3 C 1.369114 2.139328 0.000000 4 C 1.423758 2.159857 2.426772 0.000000 5 H 2.159825 2.442599 3.385786 1.089635 0.000000 6 C 2.426702 3.385973 2.820051 1.368756 2.138963 7 H 2.153169 3.096322 1.085270 2.755453 3.828843 8 H 2.139680 2.481923 1.082603 3.411833 4.274865 9 H 2.757499 3.830745 2.654242 2.154589 3.097523 10 H 3.412169 4.275779 3.893209 2.140400 2.483097 11 C 2.725204 3.443696 2.120680 3.062909 3.899011 12 H 2.761461 3.145761 2.376268 3.340524 3.993159 13 H 3.374710 4.125387 2.359594 3.867076 4.808978 14 C 3.063789 3.901064 2.892368 2.727599 3.444969 15 H 3.868035 4.810917 3.552207 3.378391 4.128918 16 H 3.342720 3.997210 3.556500 2.764804 3.147982 6 7 8 9 10 6 C 0.000000 7 H 2.651739 0.000000 8 H 3.893883 1.810183 0.000000 9 H 1.084995 2.078278 3.686885 0.000000 10 H 1.082559 3.683844 4.960099 1.808350 0.000000 11 C 2.895359 2.310147 2.570880 2.863798 3.662947 12 H 3.558475 2.961827 2.531550 3.734242 4.326673 13 H 3.555787 2.236421 2.552868 3.196159 4.351264 14 C 2.126857 2.860903 3.662022 2.313868 2.573992 15 H 2.367235 3.192027 4.349080 2.240271 2.558866 16 H 2.382212 3.731743 4.326601 2.964456 2.534651 11 12 13 14 15 11 C 0.000000 12 H 1.083735 0.000000 13 H 1.082648 1.816043 0.000000 14 C 1.370209 2.138329 2.144118 0.000000 15 H 2.143262 3.081218 2.498246 1.082798 0.000000 16 H 2.138559 2.480435 3.081837 1.083501 1.816628 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 -1.259121 0.720013 -0.278302 2 1 0 -1.839091 1.233910 -1.044285 3 6 0 -0.373996 1.411600 0.504472 4 6 0 -1.268578 -0.703714 -0.279360 5 1 0 -1.853432 -1.208644 -1.047668 6 6 0 -0.395471 -1.408369 0.504629 7 1 0 -0.036429 1.036956 1.465461 8 1 0 -0.247290 2.481139 0.394650 9 1 0 -0.050726 -1.041273 1.465674 10 1 0 -0.279400 -2.478855 0.392735 11 6 0 1.465611 0.676465 -0.252300 12 1 0 1.304224 1.232662 -1.168314 13 1 0 1.979182 1.238227 0.517631 14 6 0 1.458877 -0.693727 -0.253133 15 1 0 1.967075 -1.259989 0.517278 16 1 0 1.291961 -1.247742 -1.169200 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4119812 3.8562699 2.4480087 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 144.1034240547 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\yhw14\TS Computational\Exercise 1\ts_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000056 -0.005509 -0.005214 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112953445339 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001941905 0.005912184 -0.003173225 2 1 0.000327362 0.000108475 0.000121332 3 6 0.003806314 -0.005484127 0.005079746 4 6 0.001734280 -0.005949415 -0.003031681 5 1 0.000368938 -0.000121658 0.000160687 6 6 0.003300228 0.005583694 0.004829630 7 1 0.000119524 0.000129157 0.000544861 8 1 0.000057753 -0.000180388 0.000191292 9 1 0.000206686 -0.000365271 0.000506884 10 1 0.000267171 0.000196648 0.000115712 11 6 -0.006724905 -0.002830945 -0.003272916 12 1 0.000559107 -0.000367887 -0.000040218 13 1 -0.000102059 -0.000052124 0.000459861 14 6 -0.006754086 0.002874186 -0.002914064 15 1 0.000178978 0.000158364 0.000376899 16 1 0.000712805 0.000389107 0.000045199 ------------------------------------------------------------------- Cartesian Forces: Max 0.006754086 RMS 0.002743453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005369895 RMS 0.001246858 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 --- -0.03725 0.00168 0.00615 0.00848 0.01039 Eigenvalues --- 0.01192 0.01322 0.01499 0.01610 0.01871 Eigenvalues --- 0.02109 0.02310 0.02617 0.02669 0.03083 Eigenvalues --- 0.03402 0.04006 0.04284 0.04637 0.05432 Eigenvalues --- 0.05848 0.06088 0.06609 0.08047 0.09181 Eigenvalues --- 0.10752 0.10970 0.12136 0.21798 0.22673 Eigenvalues --- 0.25008 0.26079 0.26438 0.27079 0.27233 Eigenvalues --- 0.27334 0.27687 0.27909 0.40097 0.60482 Eigenvalues --- 0.61938 0.69277 Eigenvectors required to have negative eigenvalues: R11 R6 D19 D4 D22 1 -0.53913 -0.50488 0.23660 -0.20692 0.19827 D1 D47 A17 D42 R12 1 -0.17179 0.16901 -0.16420 -0.16398 -0.12654 RFO step: Lambda0=9.435130381D-04 Lambda=-5.62417076D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01225293 RMS(Int)= 0.00031807 Iteration 2 RMS(Cart)= 0.00022747 RMS(Int)= 0.00017673 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05901 0.00003 0.00000 0.00013 0.00013 2.05914 R2 2.58725 0.00491 0.00000 0.02211 0.02214 2.60939 R3 2.69051 -0.00260 0.00000 -0.02957 -0.02954 2.66097 R4 2.05086 0.00014 0.00000 0.00069 0.00098 2.05185 R5 2.04582 0.00015 0.00000 -0.00027 -0.00027 2.04555 R6 4.00750 0.00473 0.00000 -0.05624 -0.05619 3.95132 R7 2.05911 0.00003 0.00000 0.00012 0.00012 2.05923 R8 2.58657 0.00481 0.00000 0.02220 0.02220 2.60878 R9 2.05034 -0.00001 0.00000 0.00129 0.00157 2.05191 R10 2.04574 0.00016 0.00000 -0.00046 -0.00046 2.04528 R11 4.01918 0.00520 0.00000 -0.06065 -0.06063 3.95855 R12 4.36555 0.00159 0.00000 0.03721 0.03694 4.40248 R13 4.22622 0.00090 0.00000 0.08451 0.08463 4.31085 R14 4.37258 0.00168 0.00000 0.03033 0.03016 4.40274 R15 2.04796 0.00030 0.00000 -0.00018 -0.00018 2.04779 R16 2.04591 0.00009 0.00000 0.00082 0.00079 2.04670 R17 2.58932 0.00537 0.00000 0.02463 0.02460 2.61392 R18 2.04619 0.00027 0.00000 0.00050 0.00050 2.04669 R19 2.04752 0.00027 0.00000 -0.00001 -0.00001 2.04751 A1 2.10344 -0.00008 0.00000 -0.00757 -0.00758 2.09586 A2 2.05735 -0.00038 0.00000 0.01027 0.01027 2.06761 A3 2.10580 0.00058 0.00000 -0.00139 -0.00141 2.10439 A4 2.13291 0.00016 0.00000 -0.00891 -0.00929 2.12362 A5 2.11380 0.00020 0.00000 -0.00655 -0.00669 2.10711 A6 1.75349 0.00046 0.00000 -0.00512 -0.00515 1.74834 A7 1.97628 -0.00009 0.00000 0.00053 0.00005 1.97633 A8 1.77700 0.00011 0.00000 0.00210 0.00206 1.77906 A9 2.05723 -0.00037 0.00000 0.01029 0.01031 2.06754 A10 2.10614 0.00056 0.00000 -0.00156 -0.00160 2.10454 A11 2.10329 -0.00007 0.00000 -0.00742 -0.00742 2.09587 A12 2.13630 0.00006 0.00000 -0.01138 -0.01180 2.12450 A13 2.11562 0.00021 0.00000 -0.00742 -0.00756 2.10806 A14 1.75087 0.00045 0.00000 -0.00486 -0.00489 1.74598 A15 1.97366 0.00002 0.00000 0.00318 0.00258 1.97624 A16 1.77415 0.00019 0.00000 0.00640 0.00639 1.78054 A17 1.44445 0.00148 0.00000 -0.04043 -0.04041 1.40404 A18 1.56533 0.00011 0.00000 0.01980 0.02005 1.58538 A19 1.54864 -0.00030 0.00000 0.02561 0.02558 1.57422 A20 1.92048 -0.00043 0.00000 -0.00162 -0.00162 1.91886 A21 2.03934 -0.00014 0.00000 0.01747 0.01732 2.05666 A22 1.72470 -0.00006 0.00000 -0.00217 -0.00197 1.72273 A23 1.98825 -0.00013 0.00000 0.00180 0.00125 1.98950 A24 2.10827 -0.00011 0.00000 -0.00549 -0.00579 2.10248 A25 2.11956 0.00047 0.00000 -0.01243 -0.01262 2.10694 A26 1.91779 -0.00059 0.00000 0.00207 0.00204 1.91984 A27 1.55078 0.00005 0.00000 0.02028 0.02024 1.57102 A28 1.56590 0.00009 0.00000 0.01802 0.01828 1.58418 A29 1.72435 -0.00018 0.00000 -0.00182 -0.00165 1.72270 A30 1.26519 0.00009 0.00000 0.02263 0.02281 1.28801 A31 2.03838 -0.00021 0.00000 0.01740 0.01726 2.05565 A32 2.11790 0.00037 0.00000 -0.01053 -0.01071 2.10719 A33 2.10899 -0.00009 0.00000 -0.00577 -0.00607 2.10292 A34 1.98937 -0.00009 0.00000 0.00131 0.00089 1.99026 D1 2.77405 0.00073 0.00000 -0.05292 -0.05289 2.72116 D2 0.02308 -0.00008 0.00000 -0.00651 -0.00652 0.01656 D3 -1.91030 -0.00063 0.00000 -0.00266 -0.00262 -1.91291 D4 -0.56644 0.00137 0.00000 -0.04404 -0.04402 -0.61046 D5 2.96577 0.00056 0.00000 0.00237 0.00235 2.96812 D6 1.03240 0.00001 0.00000 0.00622 0.00625 1.03865 D7 0.00254 -0.00003 0.00000 -0.00307 -0.00307 -0.00053 D8 2.95079 0.00066 0.00000 0.00370 0.00376 2.95455 D9 -2.94527 -0.00069 0.00000 -0.00978 -0.00984 -2.95511 D10 0.00298 0.00000 0.00000 -0.00300 -0.00301 -0.00003 D11 2.14082 -0.00057 0.00000 0.01711 0.01714 2.15796 D12 -1.36343 0.00024 0.00000 -0.02725 -0.02725 -1.39068 D13 1.24010 0.00047 0.00000 -0.00097 -0.00115 1.23896 D14 -3.05458 0.00034 0.00000 -0.00010 -0.00004 -3.05462 D15 -0.90466 0.00064 0.00000 -0.00315 -0.00319 -0.90784 D16 -0.94387 0.00003 0.00000 0.00735 0.00733 -0.93653 D17 1.04463 -0.00009 0.00000 0.00822 0.00844 1.05308 D18 -3.08863 0.00020 0.00000 0.00517 0.00529 -3.08334 D19 0.56212 -0.00150 0.00000 0.04509 0.04505 0.60716 D20 -2.96250 -0.00058 0.00000 -0.00421 -0.00417 -2.96667 D21 -1.03377 0.00007 0.00000 -0.00286 -0.00287 -1.03664 D22 -2.77793 -0.00082 0.00000 0.05402 0.05396 -2.72396 D23 -0.01936 0.00010 0.00000 0.00472 0.00475 -0.01461 D24 1.90937 0.00074 0.00000 0.00608 0.00604 1.91542 D25 0.90396 -0.00074 0.00000 0.00616 0.00620 0.91017 D26 3.05241 -0.00044 0.00000 0.00367 0.00365 3.05606 D27 -1.24120 -0.00054 0.00000 0.00426 0.00438 -1.23683 D28 3.08786 -0.00027 0.00000 -0.00138 -0.00153 3.08633 D29 -1.04688 0.00002 0.00000 -0.00387 -0.00409 -1.05097 D30 0.94269 -0.00007 0.00000 -0.00329 -0.00335 0.93933 D31 2.14877 0.00020 0.00000 0.00988 0.00994 2.15870 D32 0.00058 0.00007 0.00000 -0.00213 -0.00213 -0.00155 D33 -0.46135 0.00024 0.00000 0.00134 0.00173 -0.45962 D34 -1.76684 0.00024 0.00000 -0.02414 -0.02389 -1.79073 D35 1.78277 -0.00027 0.00000 0.01925 0.01938 1.80215 D36 0.46285 -0.00003 0.00000 -0.00548 -0.00586 0.45699 D37 0.00092 0.00014 0.00000 -0.00201 -0.00200 -0.00108 D38 -1.30457 0.00014 0.00000 -0.02749 -0.02762 -1.33219 D39 2.24504 -0.00037 0.00000 0.01590 0.01565 2.26069 D40 -1.78238 0.00029 0.00000 -0.02336 -0.02350 -1.80588 D41 -2.24431 0.00046 0.00000 -0.01989 -0.01964 -2.26395 D42 2.73338 0.00046 0.00000 -0.04537 -0.04526 2.68812 D43 -0.00019 -0.00005 0.00000 -0.00198 -0.00199 -0.00218 D44 1.76796 -0.00038 0.00000 0.02318 0.02292 1.79088 D45 1.30603 -0.00021 0.00000 0.02665 0.02678 1.33281 D46 0.00054 -0.00021 0.00000 0.00117 0.00116 0.00170 D47 -2.73304 -0.00071 0.00000 0.04456 0.04443 -2.68860 Item Value Threshold Converged? Maximum Force 0.005370 0.000450 NO RMS Force 0.001247 0.000300 NO Maximum Displacement 0.048957 0.001800 NO RMS Displacement 0.012259 0.001200 NO Predicted change in Energy= 1.970636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.296985 0.713165 -0.004207 2 1 0 -3.730858 0.183832 -0.770132 3 6 0 -5.187363 0.026276 0.797102 4 6 0 -4.272427 2.121075 -0.004244 5 1 0 -3.687729 2.630244 -0.769958 6 6 0 -5.138048 2.838649 0.796744 7 1 0 -5.471119 0.393210 1.778826 8 1 0 -5.321679 -1.041978 0.685252 9 1 0 -5.437409 2.481320 1.777415 10 1 0 -5.236573 3.910619 0.684599 11 6 0 -6.997248 0.769176 0.059219 12 1 0 -6.866387 0.216078 -0.863406 13 1 0 -7.536792 0.226169 0.825421 14 6 0 -6.973755 2.152202 0.057117 15 1 0 -7.493119 2.715759 0.822420 16 1 0 -6.822270 2.698029 -0.866510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089649 0.000000 3 C 1.380828 2.145333 0.000000 4 C 1.408124 2.152393 2.422282 0.000000 5 H 2.152385 2.446793 3.388987 1.089698 0.000000 6 C 2.422104 3.388708 2.812805 1.380505 2.145091 7 H 2.158742 3.093466 1.085790 2.757122 3.831593 8 H 2.146131 2.480214 1.082459 3.403123 4.274652 9 H 2.757012 3.831549 2.655330 2.158997 3.093973 10 H 3.403086 4.274619 3.886284 2.146288 2.480729 11 C 2.701588 3.420490 2.090946 3.042418 3.886390 12 H 2.754477 3.137081 2.369057 3.331037 3.992593 13 H 3.379614 4.127070 2.358087 3.864595 4.810415 14 C 3.039684 3.882679 2.873731 2.702204 3.422067 15 H 3.861213 4.806400 3.542664 3.377851 4.126012 16 H 3.325705 3.985888 3.546659 2.752831 3.136760 6 7 8 9 10 6 C 0.000000 7 H 2.656237 0.000000 8 H 3.886569 1.810526 0.000000 9 H 1.085825 2.088382 3.690507 0.000000 10 H 1.082314 3.691140 4.953329 1.810381 0.000000 11 C 2.878070 2.329693 2.545531 2.883874 3.655098 12 H 3.552623 2.993249 2.523324 3.761281 4.324610 13 H 3.546808 2.281203 2.556280 3.224811 4.345803 14 C 2.094774 2.883791 3.650574 2.329828 2.550209 15 H 2.358415 3.224505 4.342184 2.278798 2.557085 16 H 2.371243 3.759735 4.318263 2.992514 2.527993 11 12 13 14 15 11 C 0.000000 12 H 1.083641 0.000000 13 H 1.083065 1.817052 0.000000 14 C 1.383226 2.146501 2.148698 0.000000 15 H 2.148848 3.079482 2.489975 1.083063 0.000000 16 H 2.146640 2.482345 3.079491 1.083496 1.817371 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 -1.246408 0.723715 -0.281770 2 1 0 -1.822800 1.252736 -1.040219 3 6 0 -0.346222 1.411150 0.508030 4 6 0 -1.269936 -0.684213 -0.281691 5 1 0 -1.864136 -1.193708 -1.039835 6 6 0 -0.393482 -1.401259 0.507910 7 1 0 -0.049500 1.044293 1.485942 8 1 0 -0.214148 2.479517 0.394601 9 1 0 -0.081698 -1.043841 1.484670 10 1 0 -0.295635 -2.473141 0.394345 11 6 0 1.454490 0.669674 -0.253352 12 1 0 1.311279 1.222800 -1.174124 13 1 0 2.003521 1.212974 0.505871 14 6 0 1.431983 -0.713368 -0.255347 15 1 0 1.961633 -1.276647 0.503081 16 1 0 1.268940 -1.259183 -1.177011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4146104 3.9058988 2.4746922 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 144.2559518163 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\yhw14\TS Computational\Exercise 1\ts_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000021 -0.001182 0.004833 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112613083929 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003309193 0.005062291 -0.003161852 2 1 0.000355984 -0.000046493 0.000243643 3 6 -0.008098068 -0.000773297 0.000690544 4 6 0.003194386 -0.005212348 -0.003191208 5 1 0.000354346 0.000031348 0.000238055 6 6 -0.008230107 0.000946075 0.000768025 7 1 0.000492608 -0.000042201 0.000389997 8 1 0.000168590 -0.000148802 0.000188426 9 1 0.000588154 0.000052383 0.000373191 10 1 0.000178019 0.000150258 0.000153217 11 6 0.004774420 -0.007710008 0.002014648 12 1 -0.000372083 0.000031343 -0.000364361 13 1 -0.000601862 0.000030190 -0.000001214 14 6 0.004897516 0.007653308 0.002090898 15 1 -0.000633736 -0.000021640 -0.000071039 16 1 -0.000377361 -0.000002410 -0.000360969 ------------------------------------------------------------------- Cartesian Forces: Max 0.008230107 RMS 0.002908207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006059910 RMS 0.001167637 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 --- -0.07904 0.00169 0.00761 0.00890 0.01042 Eigenvalues --- 0.01271 0.01400 0.01513 0.01676 0.01896 Eigenvalues --- 0.02109 0.02357 0.02633 0.02843 0.03206 Eigenvalues --- 0.03389 0.04033 0.04279 0.04753 0.05434 Eigenvalues --- 0.05837 0.06222 0.06617 0.08035 0.09185 Eigenvalues --- 0.10752 0.10973 0.12133 0.21756 0.22641 Eigenvalues --- 0.24989 0.26079 0.26434 0.27075 0.27229 Eigenvalues --- 0.27322 0.27687 0.27907 0.39535 0.60477 Eigenvalues --- 0.61908 0.68076 Eigenvectors required to have negative eigenvalues: R11 R6 D19 D22 D4 1 -0.54732 -0.50284 0.22723 0.20914 -0.19537 D1 A17 D47 D42 R3 1 -0.17953 -0.17758 0.15176 -0.14571 -0.13601 RFO step: Lambda0=7.591758978D-04 Lambda=-2.10530061D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00707462 RMS(Int)= 0.00007548 Iteration 2 RMS(Cart)= 0.00005821 RMS(Int)= 0.00004267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05914 0.00004 0.00000 0.00018 0.00018 2.05932 R2 2.60939 0.00528 0.00000 -0.00277 -0.00276 2.60663 R3 2.66097 -0.00246 0.00000 0.00558 0.00559 2.66655 R4 2.05185 0.00028 0.00000 -0.00047 -0.00040 2.05145 R5 2.04555 0.00011 0.00000 -0.00086 -0.00086 2.04469 R6 3.95132 -0.00347 0.00000 0.04571 0.04573 3.99704 R7 2.05923 0.00004 0.00000 0.00014 0.00014 2.05937 R8 2.60878 0.00540 0.00000 -0.00238 -0.00239 2.60639 R9 2.05191 0.00035 0.00000 -0.00056 -0.00052 2.05139 R10 2.04528 0.00012 0.00000 -0.00073 -0.00073 2.04455 R11 3.95855 -0.00391 0.00000 0.04283 0.04285 4.00139 R12 4.40248 -0.00088 0.00000 0.00109 0.00106 4.40354 R13 4.31085 -0.00014 0.00000 -0.01715 -0.01716 4.29369 R14 4.40274 -0.00059 0.00000 0.00525 0.00521 4.40795 R15 2.04779 0.00025 0.00000 -0.00041 -0.00041 2.04738 R16 2.04670 0.00048 0.00000 -0.00022 -0.00023 2.04647 R17 2.61392 0.00606 0.00000 -0.00360 -0.00360 2.61032 R18 2.04669 0.00024 0.00000 -0.00042 -0.00042 2.04627 R19 2.04751 0.00025 0.00000 -0.00029 -0.00029 2.04722 A1 2.09586 0.00001 0.00000 0.00086 0.00085 2.09671 A2 2.06761 -0.00008 0.00000 -0.00270 -0.00272 2.06490 A3 2.10439 0.00009 0.00000 0.00327 0.00326 2.10765 A4 2.12362 -0.00032 0.00000 0.00223 0.00207 2.12570 A5 2.10711 0.00011 0.00000 0.00403 0.00400 2.11110 A6 1.74834 -0.00046 0.00000 -0.00385 -0.00387 1.74447 A7 1.97633 -0.00008 0.00000 0.00205 0.00199 1.97832 A8 1.77906 0.00009 0.00000 0.00426 0.00426 1.78332 A9 2.06754 -0.00011 0.00000 -0.00280 -0.00280 2.06473 A10 2.10454 0.00013 0.00000 0.00333 0.00331 2.10785 A11 2.09587 -0.00001 0.00000 0.00082 0.00082 2.09669 A12 2.12450 -0.00050 0.00000 0.00114 0.00105 2.12555 A13 2.10806 0.00003 0.00000 0.00330 0.00328 2.11134 A14 1.74598 -0.00042 0.00000 -0.00252 -0.00254 1.74344 A15 1.97624 0.00002 0.00000 0.00263 0.00255 1.97879 A16 1.78054 0.00011 0.00000 0.00212 0.00212 1.78265 A17 1.40404 -0.00109 0.00000 0.01878 0.01882 1.42286 A18 1.58538 0.00005 0.00000 -0.01353 -0.01347 1.57191 A19 1.57422 0.00038 0.00000 -0.01056 -0.01056 1.56365 A20 1.91886 -0.00003 0.00000 -0.00031 -0.00031 1.91855 A21 2.05666 0.00027 0.00000 -0.01345 -0.01350 2.04316 A22 1.72273 -0.00022 0.00000 -0.00098 -0.00092 1.72182 A23 1.98950 0.00013 0.00000 0.00370 0.00352 1.99303 A24 2.10248 0.00003 0.00000 0.00356 0.00346 2.10595 A25 2.10694 -0.00032 0.00000 0.00317 0.00311 2.11005 A26 1.91984 0.00001 0.00000 -0.00207 -0.00207 1.91776 A27 1.57102 0.00024 0.00000 -0.00709 -0.00708 1.56394 A28 1.58418 0.00006 0.00000 -0.01333 -0.01328 1.57090 A29 1.72270 -0.00025 0.00000 -0.00116 -0.00111 1.72159 A30 1.28801 0.00024 0.00000 -0.00617 -0.00616 1.28184 A31 2.05565 0.00028 0.00000 -0.01402 -0.01404 2.04160 A32 2.10719 -0.00020 0.00000 0.00324 0.00318 2.11037 A33 2.10292 0.00001 0.00000 0.00349 0.00339 2.10631 A34 1.99026 0.00007 0.00000 0.00282 0.00270 1.99296 D1 2.72116 -0.00082 0.00000 0.01985 0.01984 2.74100 D2 0.01656 -0.00001 0.00000 -0.00330 -0.00331 0.01325 D3 -1.91291 0.00016 0.00000 -0.00753 -0.00751 -1.92042 D4 -0.61046 -0.00075 0.00000 0.02830 0.02830 -0.58216 D5 2.96812 0.00006 0.00000 0.00514 0.00515 2.97326 D6 1.03865 0.00024 0.00000 0.00091 0.00095 1.03960 D7 -0.00053 0.00000 0.00000 0.00175 0.00175 0.00122 D8 2.95455 0.00010 0.00000 0.01001 0.01001 2.96456 D9 -2.95511 -0.00008 0.00000 -0.00693 -0.00692 -2.96204 D10 -0.00003 0.00001 0.00000 0.00133 0.00134 0.00131 D11 2.15796 0.00034 0.00000 -0.01693 -0.01691 2.14105 D12 -1.39068 -0.00037 0.00000 0.00509 0.00509 -1.38559 D13 1.23896 -0.00007 0.00000 -0.00229 -0.00235 1.23661 D14 -3.05462 0.00007 0.00000 0.00109 0.00107 -3.05355 D15 -0.90784 -0.00013 0.00000 -0.00013 -0.00017 -0.90801 D16 -0.93653 -0.00005 0.00000 -0.00675 -0.00676 -0.94330 D17 1.05308 0.00009 0.00000 -0.00337 -0.00334 1.04974 D18 -3.08334 -0.00010 0.00000 -0.00458 -0.00458 -3.08791 D19 0.60716 0.00102 0.00000 -0.02590 -0.02590 0.58126 D20 -2.96667 -0.00022 0.00000 -0.00574 -0.00574 -2.97241 D21 -1.03664 -0.00037 0.00000 -0.00353 -0.00356 -1.04020 D22 -2.72396 0.00110 0.00000 -0.01788 -0.01787 -2.74183 D23 -0.01461 -0.00013 0.00000 0.00228 0.00229 -0.01232 D24 1.91542 -0.00028 0.00000 0.00449 0.00448 1.91990 D25 0.91017 0.00015 0.00000 -0.00288 -0.00287 0.90730 D26 3.05606 0.00004 0.00000 -0.00292 -0.00293 3.05313 D27 -1.23683 0.00011 0.00000 -0.00028 -0.00027 -1.23709 D28 3.08633 0.00006 0.00000 0.00050 0.00049 3.08682 D29 -1.05097 -0.00005 0.00000 0.00047 0.00043 -1.05054 D30 0.93933 0.00002 0.00000 0.00310 0.00309 0.94243 D31 2.15870 0.00003 0.00000 -0.00517 -0.00508 2.15362 D32 -0.00155 -0.00004 0.00000 0.00202 0.00203 0.00048 D33 -0.45962 -0.00011 0.00000 0.00301 0.00306 -0.45656 D34 -1.79073 -0.00024 0.00000 0.01081 0.01085 -1.77989 D35 1.80215 0.00005 0.00000 -0.01453 -0.01451 1.78764 D36 0.45699 0.00008 0.00000 0.00101 0.00095 0.45794 D37 -0.00108 0.00000 0.00000 0.00199 0.00197 0.00089 D38 -1.33219 -0.00013 0.00000 0.00980 0.00976 -1.32243 D39 2.26069 0.00017 0.00000 -0.01554 -0.01559 2.24510 D40 -1.80588 -0.00010 0.00000 0.01758 0.01756 -1.78831 D41 -2.26395 -0.00018 0.00000 0.01856 0.01859 -2.24536 D42 2.68812 -0.00031 0.00000 0.02636 0.02638 2.71450 D43 -0.00218 -0.00001 0.00000 0.00102 0.00102 -0.00116 D44 1.79088 0.00026 0.00000 -0.00998 -0.01001 1.78087 D45 1.33281 0.00019 0.00000 -0.00900 -0.00898 1.32383 D46 0.00170 0.00006 0.00000 -0.00120 -0.00120 0.00050 D47 -2.68860 0.00035 0.00000 -0.02653 -0.02655 -2.71515 Item Value Threshold Converged? Maximum Force 0.006060 0.000450 NO RMS Force 0.001168 0.000300 NO Maximum Displacement 0.028092 0.001800 NO RMS Displacement 0.007076 0.001200 NO Predicted change in Energy= 2.776926D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.294896 0.710999 -0.004767 2 1 0 -3.724558 0.183959 -0.769282 3 6 0 -5.178424 0.020907 0.798857 4 6 0 -4.271148 2.121879 -0.005815 5 1 0 -3.684285 2.628162 -0.771889 6 6 0 -5.129695 2.842654 0.797733 7 1 0 -5.479796 0.396521 1.771777 8 1 0 -5.309433 -1.047846 0.692395 9 1 0 -5.442847 2.478495 1.771253 10 1 0 -5.225397 3.914879 0.689356 11 6 0 -7.011056 0.771256 0.055706 12 1 0 -6.867127 0.215921 -0.863370 13 1 0 -7.538899 0.224011 0.826855 14 6 0 -6.988620 2.152393 0.055092 15 1 0 -7.497858 2.717415 0.825787 16 1 0 -6.825721 2.702221 -0.864030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089743 0.000000 3 C 1.379369 2.144615 0.000000 4 C 1.411080 2.153410 2.425846 0.000000 5 H 2.153332 2.444536 3.390793 1.089772 0.000000 6 C 2.425870 3.390958 2.822168 1.379241 2.144511 7 H 2.158470 3.095646 1.085581 2.756361 3.830708 8 H 2.146824 2.483077 1.082003 3.407739 4.277648 9 H 2.756099 3.830369 2.656165 2.158246 3.095564 10 H 3.407710 4.277839 3.895795 2.146789 2.483124 11 C 2.717500 3.438981 2.115145 3.055333 3.898772 12 H 2.756569 3.144140 2.377551 3.332745 3.994717 13 H 3.384126 4.135028 2.369363 3.869553 4.816013 14 C 3.055707 3.899798 2.893653 2.718326 3.439315 15 H 3.869688 4.816683 3.556916 3.384949 4.135683 16 H 3.332922 3.995977 3.559245 2.756660 3.143660 6 7 8 9 10 6 C 0.000000 7 H 2.656106 0.000000 8 H 3.896074 1.811156 0.000000 9 H 1.085550 2.082302 3.690097 0.000000 10 H 1.081930 3.689878 4.963437 1.811350 0.000000 11 C 2.894964 2.330254 2.570997 2.883929 3.670485 12 H 3.560570 2.983506 2.538489 3.753539 4.334574 13 H 3.558427 2.272123 2.570257 3.219941 4.358177 14 C 2.117446 2.882125 3.669789 2.332588 2.572471 15 H 2.371638 3.217766 4.357084 2.274656 2.572278 16 H 2.378588 3.751699 4.334119 2.984478 2.538619 11 12 13 14 15 11 C 0.000000 12 H 1.083426 0.000000 13 H 1.082943 1.818847 0.000000 14 C 1.381320 2.146685 2.148739 0.000000 15 H 2.148845 3.083593 2.493742 1.082840 0.000000 16 H 2.146832 2.486645 3.083705 1.083343 1.818648 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 -1.257991 0.709659 -0.284573 2 1 0 -1.843729 1.228638 -1.042934 3 6 0 -0.375174 1.411957 0.509198 4 6 0 -1.262633 -0.701413 -0.285039 5 1 0 -1.850910 -1.215887 -1.044544 6 6 0 -0.385680 -1.410191 0.509249 7 1 0 -0.058138 1.040825 1.478855 8 1 0 -0.259827 2.482346 0.401068 9 1 0 -0.066881 -1.041458 1.479209 10 1 0 -0.276649 -2.481063 0.400077 11 6 0 1.459234 0.686221 -0.253750 12 1 0 1.297771 1.239210 -1.171326 13 1 0 1.988001 1.240854 0.511464 14 6 0 1.455507 -0.695094 -0.253804 15 1 0 1.980735 -1.252877 0.511413 16 1 0 1.290049 -1.247423 -1.170967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3979679 3.8640515 2.4537274 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 144.0328911459 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\yhw14\TS Computational\Exercise 1\ts_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000176 0.001277 -0.006362 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112859604501 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033874 -0.000539283 0.000009766 2 1 -0.000028664 -0.000009935 -0.000028447 3 6 0.000475987 -0.000110538 0.000255663 4 6 0.000027444 0.000535698 -0.000016781 5 1 -0.000010109 0.000012330 -0.000014300 6 6 0.000380259 0.000073402 0.000213824 7 1 0.000034765 0.000005824 0.000011067 8 1 -0.000075247 0.000049543 -0.000042156 9 1 -0.000027315 0.000009311 -0.000022407 10 1 -0.000068167 -0.000033393 -0.000016704 11 6 -0.000571517 0.000225642 -0.000249912 12 1 0.000080870 0.000007147 0.000061788 13 1 0.000082402 0.000004549 -0.000019769 14 6 -0.000471428 -0.000215193 -0.000205851 15 1 0.000126011 -0.000000613 0.000019237 16 1 0.000078584 -0.000014491 0.000044982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571517 RMS 0.000198638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482432 RMS 0.000074344 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08666 0.00170 0.00781 0.00924 0.01044 Eigenvalues --- 0.01288 0.01432 0.01520 0.01700 0.01886 Eigenvalues --- 0.02110 0.02425 0.02634 0.02874 0.03334 Eigenvalues --- 0.03421 0.04074 0.04277 0.04711 0.05443 Eigenvalues --- 0.05844 0.06193 0.06623 0.08039 0.09144 Eigenvalues --- 0.10754 0.10974 0.12135 0.21778 0.22657 Eigenvalues --- 0.24995 0.26079 0.26435 0.27077 0.27230 Eigenvalues --- 0.27319 0.27687 0.27906 0.39447 0.60481 Eigenvalues --- 0.61902 0.67875 Eigenvectors required to have negative eigenvalues: R11 R6 D19 D22 D4 1 -0.54790 -0.50689 0.22237 0.20746 -0.19175 A17 D1 D47 R3 D42 1 -0.18041 -0.17863 0.14974 -0.14566 -0.14350 RFO step: Lambda0=3.409908738D-06 Lambda=-2.53471038D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00126662 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05932 0.00001 0.00000 -0.00017 -0.00017 2.05915 R2 2.60663 -0.00005 0.00000 0.00080 0.00080 2.60743 R3 2.66655 0.00048 0.00000 0.00020 0.00020 2.66675 R4 2.05145 -0.00002 0.00000 0.00001 0.00001 2.05146 R5 2.04469 -0.00004 0.00000 -0.00014 -0.00014 2.04455 R6 3.99704 0.00031 0.00000 -0.00184 -0.00184 3.99520 R7 2.05937 0.00001 0.00000 -0.00020 -0.00020 2.05917 R8 2.60639 -0.00002 0.00000 0.00088 0.00088 2.60727 R9 2.05139 -0.00003 0.00000 0.00001 0.00001 2.05141 R10 2.04455 -0.00003 0.00000 -0.00006 -0.00006 2.04449 R11 4.00139 0.00029 0.00000 -0.00406 -0.00406 3.99733 R12 4.40354 0.00012 0.00000 0.00441 0.00441 4.40795 R13 4.29369 0.00004 0.00000 0.00546 0.00546 4.29915 R14 4.40795 0.00005 0.00000 0.00066 0.00066 4.40861 R15 2.04738 -0.00005 0.00000 -0.00014 -0.00014 2.04724 R16 2.04647 -0.00008 0.00000 -0.00023 -0.00023 2.04624 R17 2.61032 -0.00011 0.00000 0.00083 0.00083 2.61114 R18 2.04627 -0.00005 0.00000 -0.00012 -0.00012 2.04615 R19 2.04722 -0.00003 0.00000 -0.00005 -0.00005 2.04717 A1 2.09671 0.00001 0.00000 0.00022 0.00022 2.09693 A2 2.06490 0.00003 0.00000 0.00056 0.00056 2.06545 A3 2.10765 -0.00005 0.00000 -0.00091 -0.00091 2.10674 A4 2.12570 0.00003 0.00000 -0.00060 -0.00060 2.12510 A5 2.11110 -0.00001 0.00000 0.00008 0.00007 2.11118 A6 1.74447 0.00004 0.00000 -0.00024 -0.00024 1.74423 A7 1.97832 0.00002 0.00000 0.00031 0.00031 1.97863 A8 1.78332 -0.00005 0.00000 -0.00235 -0.00235 1.78097 A9 2.06473 0.00005 0.00000 0.00069 0.00069 2.06543 A10 2.10785 -0.00007 0.00000 -0.00109 -0.00109 2.10676 A11 2.09669 0.00002 0.00000 0.00026 0.00026 2.09695 A12 2.12555 0.00004 0.00000 -0.00030 -0.00030 2.12525 A13 2.11134 -0.00001 0.00000 -0.00004 -0.00004 2.11130 A14 1.74344 0.00005 0.00000 0.00044 0.00044 1.74388 A15 1.97879 0.00001 0.00000 -0.00015 -0.00015 1.97864 A16 1.78265 -0.00005 0.00000 -0.00146 -0.00146 1.78119 A17 1.42286 0.00007 0.00000 -0.00327 -0.00327 1.41959 A18 1.57191 -0.00002 0.00000 0.00052 0.00052 1.57243 A19 1.56365 -0.00004 0.00000 0.00013 0.00013 1.56379 A20 1.91855 0.00000 0.00000 -0.00064 -0.00064 1.91791 A21 2.04316 -0.00004 0.00000 0.00024 0.00024 2.04340 A22 1.72182 0.00001 0.00000 -0.00085 -0.00084 1.72097 A23 1.99303 0.00000 0.00000 0.00025 0.00025 1.99328 A24 2.10595 0.00002 0.00000 -0.00025 -0.00025 2.10570 A25 2.11005 0.00000 0.00000 0.00004 0.00004 2.11009 A26 1.91776 0.00002 0.00000 0.00005 0.00005 1.91781 A27 1.56394 -0.00005 0.00000 -0.00043 -0.00043 1.56351 A28 1.57090 -0.00002 0.00000 0.00092 0.00093 1.57183 A29 1.72159 0.00002 0.00000 -0.00050 -0.00050 1.72109 A30 1.28184 -0.00004 0.00000 0.00002 0.00002 1.28187 A31 2.04160 -0.00004 0.00000 0.00107 0.00107 2.04267 A32 2.11037 0.00000 0.00000 -0.00010 -0.00010 2.11027 A33 2.10631 0.00002 0.00000 -0.00048 -0.00048 2.10582 A34 1.99296 0.00000 0.00000 0.00040 0.00040 1.99336 D1 2.74100 0.00006 0.00000 -0.00135 -0.00135 2.73965 D2 0.01325 -0.00003 0.00000 -0.00080 -0.00080 0.01245 D3 -1.92042 0.00000 0.00000 0.00225 0.00225 -1.91817 D4 -0.58216 0.00005 0.00000 -0.00214 -0.00214 -0.58430 D5 2.97326 -0.00005 0.00000 -0.00158 -0.00158 2.97168 D6 1.03960 -0.00001 0.00000 0.00147 0.00147 1.04106 D7 0.00122 -0.00001 0.00000 -0.00135 -0.00135 -0.00013 D8 2.96456 -0.00003 0.00000 -0.00212 -0.00212 2.96244 D9 -2.96204 0.00001 0.00000 -0.00055 -0.00055 -2.96259 D10 0.00131 -0.00001 0.00000 -0.00132 -0.00132 -0.00002 D11 2.14105 -0.00002 0.00000 0.00166 0.00166 2.14271 D12 -1.38559 0.00006 0.00000 0.00112 0.00112 -1.38447 D13 1.23661 -0.00002 0.00000 -0.00128 -0.00128 1.23533 D14 -3.05355 -0.00002 0.00000 -0.00103 -0.00103 -3.05458 D15 -0.90801 -0.00004 0.00000 -0.00108 -0.00108 -0.90909 D16 -0.94330 0.00000 0.00000 -0.00041 -0.00041 -0.94371 D17 1.04974 -0.00001 0.00000 -0.00016 -0.00016 1.04957 D18 -3.08791 -0.00002 0.00000 -0.00021 -0.00021 -3.08813 D19 0.58126 -0.00006 0.00000 0.00271 0.00271 0.58397 D20 -2.97241 0.00006 0.00000 0.00128 0.00128 -2.97113 D21 -1.04020 0.00003 0.00000 -0.00024 -0.00024 -1.04044 D22 -2.74183 -0.00008 0.00000 0.00196 0.00196 -2.73987 D23 -0.01232 0.00004 0.00000 0.00053 0.00053 -0.01179 D24 1.91990 0.00001 0.00000 -0.00099 -0.00099 1.91891 D25 0.90730 0.00004 0.00000 0.00145 0.00145 0.90875 D26 3.05313 0.00002 0.00000 0.00117 0.00117 3.05430 D27 -1.23709 0.00002 0.00000 0.00157 0.00157 -1.23552 D28 3.08682 0.00003 0.00000 0.00105 0.00105 3.08787 D29 -1.05054 0.00002 0.00000 0.00077 0.00077 -1.04977 D30 0.94243 0.00002 0.00000 0.00117 0.00117 0.94360 D31 2.15362 -0.00002 0.00000 -0.00087 -0.00087 2.15275 D32 0.00048 0.00000 0.00000 -0.00032 -0.00032 0.00016 D33 -0.45656 0.00002 0.00000 -0.00003 -0.00003 -0.45659 D34 -1.77989 0.00005 0.00000 0.00024 0.00024 -1.77965 D35 1.78764 -0.00001 0.00000 0.00064 0.00064 1.78828 D36 0.45794 -0.00002 0.00000 -0.00100 -0.00100 0.45694 D37 0.00089 -0.00001 0.00000 -0.00071 -0.00071 0.00019 D38 -1.32243 0.00003 0.00000 -0.00044 -0.00044 -1.32287 D39 2.24510 -0.00003 0.00000 -0.00004 -0.00004 2.24506 D40 -1.78831 0.00001 0.00000 -0.00041 -0.00041 -1.78872 D41 -2.24536 0.00003 0.00000 -0.00011 -0.00011 -2.24547 D42 2.71450 0.00006 0.00000 0.00015 0.00015 2.71465 D43 -0.00116 0.00000 0.00000 0.00056 0.00056 -0.00060 D44 1.78087 -0.00005 0.00000 -0.00058 -0.00058 1.78030 D45 1.32383 -0.00003 0.00000 -0.00028 -0.00028 1.32355 D46 0.00050 0.00000 0.00000 -0.00002 -0.00002 0.00049 D47 -2.71515 -0.00006 0.00000 0.00039 0.00039 -2.71477 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000074 0.000300 YES Maximum Displacement 0.004899 0.001800 NO RMS Displacement 0.001267 0.001200 NO Predicted change in Energy= 4.376421D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.295064 0.711000 -0.005264 2 1 0 -3.726241 0.183578 -0.770516 3 6 0 -5.178819 0.021730 0.799546 4 6 0 -4.271079 2.121980 -0.005975 5 1 0 -3.684557 2.628972 -0.771692 6 6 0 -5.130831 2.841681 0.798049 7 1 0 -5.477238 0.397518 1.773317 8 1 0 -5.311921 -1.046647 0.692665 9 1 0 -5.442180 2.477265 1.772060 10 1 0 -5.227989 3.913760 0.689838 11 6 0 -7.010398 0.771015 0.055504 12 1 0 -6.866252 0.215774 -0.863507 13 1 0 -7.538574 0.224090 0.826484 14 6 0 -6.987459 2.152581 0.054710 15 1 0 -7.496715 2.717763 0.825183 16 1 0 -6.824440 2.701766 -0.864743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089653 0.000000 3 C 1.379795 2.145057 0.000000 4 C 1.411184 2.153781 2.425677 0.000000 5 H 2.153775 2.445749 3.391065 1.089666 0.000000 6 C 2.425617 3.390984 2.820360 1.379709 2.145004 7 H 2.158508 3.095617 1.085588 2.755807 3.830165 8 H 2.147190 2.483694 1.081928 3.407587 4.278181 9 H 2.755802 3.830161 2.654204 2.158498 3.095631 10 H 3.407519 4.278099 3.893887 2.147162 2.483734 11 C 2.716676 3.437015 2.114168 3.054956 3.898394 12 H 2.755510 3.141553 2.377147 3.332252 3.994388 13 H 3.383673 4.133513 2.368569 3.869302 4.815711 14 C 3.054626 3.897885 2.892488 2.717230 3.437884 15 H 3.868760 4.815062 3.555545 3.383860 4.134059 16 H 3.331606 3.993618 3.558163 2.755592 3.142105 6 7 8 9 10 6 C 0.000000 7 H 2.654257 0.000000 8 H 3.893969 1.811284 0.000000 9 H 1.085557 2.080043 3.687820 0.000000 10 H 1.081898 3.687820 4.961118 1.811243 0.000000 11 C 2.893406 2.332587 2.568013 2.883949 3.668270 12 H 3.559190 2.985838 2.536005 3.753470 4.332653 13 H 3.556658 2.275011 2.567229 3.219593 4.355587 14 C 2.115296 2.883509 3.667352 2.332938 2.569216 15 H 2.369282 3.218817 4.354500 2.274979 2.568238 16 H 2.377554 3.752849 4.331724 2.985594 2.536594 11 12 13 14 15 11 C 0.000000 12 H 1.083351 0.000000 13 H 1.082824 1.818833 0.000000 14 C 1.381757 2.146866 2.149056 0.000000 15 H 2.149125 3.083684 2.494025 1.082775 0.000000 16 H 2.146912 2.486344 3.083685 1.083315 1.818807 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 -1.257902 0.709475 -0.285064 2 1 0 -1.842216 1.228741 -1.044198 3 6 0 -0.374909 1.411111 0.509836 4 6 0 -1.262597 -0.701701 -0.285113 5 1 0 -1.850468 -1.216994 -1.044226 6 6 0 -0.384346 -1.409233 0.509663 7 1 0 -0.060751 1.039859 1.480392 8 1 0 -0.257604 2.481161 0.401203 9 1 0 -0.067379 -1.040174 1.480107 10 1 0 -0.273726 -2.479931 0.400699 11 6 0 1.458501 0.686611 -0.253982 12 1 0 1.296738 1.239432 -1.171519 13 1 0 1.987546 1.241039 0.511020 14 6 0 1.454448 -0.695140 -0.254134 15 1 0 1.979778 -1.252974 0.510884 16 1 0 1.288912 -1.246900 -1.171593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992885 3.8661551 2.4557281 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 144.0479139580 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\yhw14\TS Computational\Exercise 1\ts_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 -0.000058 -0.000075 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860229848 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018162 0.000026298 0.000018002 2 1 0.000003683 -0.000001710 0.000004585 3 6 0.000045203 -0.000002111 -0.000010384 4 6 -0.000008505 -0.000046610 -0.000005579 5 1 -0.000001085 0.000000854 0.000000858 6 6 0.000006368 0.000008802 0.000006485 7 1 0.000007136 -0.000006917 -0.000001656 8 1 0.000015521 -0.000002336 0.000002852 9 1 0.000003086 0.000003630 -0.000000590 10 1 0.000014061 0.000006095 0.000001587 11 6 -0.000028109 0.000045572 -0.000001289 12 1 -0.000003243 0.000003027 0.000004955 13 1 -0.000016639 0.000005323 -0.000013733 14 6 0.000004864 -0.000034536 0.000000465 15 1 -0.000015660 -0.000003804 -0.000006686 16 1 -0.000008518 -0.000001577 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046610 RMS 0.000015543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035671 RMS 0.000008237 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08515 0.00170 0.00771 0.00903 0.01027 Eigenvalues --- 0.01321 0.01429 0.01526 0.01706 0.01917 Eigenvalues --- 0.02109 0.02442 0.02630 0.02858 0.03359 Eigenvalues --- 0.03469 0.04121 0.04278 0.04641 0.05443 Eigenvalues --- 0.05844 0.06170 0.06594 0.08027 0.09076 Eigenvalues --- 0.10753 0.10973 0.12134 0.21775 0.22655 Eigenvalues --- 0.24995 0.26079 0.26439 0.27077 0.27228 Eigenvalues --- 0.27318 0.27688 0.27907 0.39538 0.60497 Eigenvalues --- 0.61899 0.67966 Eigenvectors required to have negative eigenvalues: R11 R6 D19 D22 D4 1 -0.54806 -0.50607 0.21878 0.20597 -0.18991 D1 A17 D47 R3 D42 1 -0.17798 -0.17731 0.15231 -0.14930 -0.14585 RFO step: Lambda0=9.735523381D-09 Lambda=-9.23923452D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021431 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 0.00000 0.00000 0.00002 0.00002 2.05917 R2 2.60743 -0.00003 0.00000 -0.00002 -0.00002 2.60742 R3 2.66675 -0.00004 0.00000 -0.00014 -0.00014 2.66661 R4 2.05146 0.00000 0.00000 -0.00005 -0.00005 2.05142 R5 2.04455 0.00000 0.00000 0.00000 0.00000 2.04455 R6 3.99520 0.00003 0.00000 0.00061 0.00061 3.99581 R7 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R8 2.60727 0.00000 0.00000 0.00007 0.00007 2.60734 R9 2.05141 -0.00001 0.00000 -0.00001 -0.00001 2.05139 R10 2.04449 0.00000 0.00000 0.00003 0.00003 2.04452 R11 3.99733 0.00002 0.00000 -0.00057 -0.00057 3.99676 R12 4.40795 0.00001 0.00000 -0.00003 -0.00003 4.40792 R13 4.29915 0.00001 0.00000 0.00039 0.00039 4.29953 R14 4.40861 0.00001 0.00000 -0.00013 -0.00013 4.40849 R15 2.04724 -0.00001 0.00000 -0.00002 -0.00002 2.04722 R16 2.04624 -0.00001 0.00000 -0.00003 -0.00003 2.04621 R17 2.61114 -0.00003 0.00000 0.00001 0.00001 2.61115 R18 2.04615 0.00000 0.00000 0.00002 0.00002 2.04617 R19 2.04717 0.00000 0.00000 0.00001 0.00001 2.04718 A1 2.09693 0.00000 0.00000 -0.00007 -0.00007 2.09686 A2 2.06545 0.00000 0.00000 0.00000 0.00000 2.06546 A3 2.10674 0.00000 0.00000 0.00008 0.00008 2.10683 A4 2.12510 0.00000 0.00000 0.00009 0.00009 2.12519 A5 2.11118 -0.00001 0.00000 -0.00007 -0.00007 2.11110 A6 1.74423 0.00000 0.00000 -0.00008 -0.00008 1.74414 A7 1.97863 0.00000 0.00000 -0.00004 -0.00004 1.97859 A8 1.78097 0.00001 0.00000 0.00044 0.00044 1.78140 A9 2.06543 0.00000 0.00000 0.00001 0.00001 2.06543 A10 2.10676 0.00001 0.00000 0.00010 0.00010 2.10686 A11 2.09695 0.00000 0.00000 -0.00009 -0.00009 2.09686 A12 2.12525 0.00000 0.00000 0.00000 0.00000 2.12526 A13 2.11130 0.00000 0.00000 -0.00013 -0.00013 2.11117 A14 1.74388 0.00000 0.00000 0.00006 0.00006 1.74394 A15 1.97864 0.00000 0.00000 -0.00001 -0.00001 1.97863 A16 1.78119 0.00001 0.00000 0.00013 0.00013 1.78131 A17 1.41959 0.00001 0.00000 0.00037 0.00037 1.41995 A18 1.57243 0.00000 0.00000 -0.00030 -0.00030 1.57213 A19 1.56379 0.00000 0.00000 0.00028 0.00028 1.56407 A20 1.91791 0.00000 0.00000 0.00004 0.00004 1.91795 A21 2.04340 0.00000 0.00000 -0.00033 -0.00033 2.04307 A22 1.72097 0.00000 0.00000 0.00016 0.00016 1.72113 A23 1.99328 0.00000 0.00000 -0.00003 -0.00003 1.99325 A24 2.10570 0.00000 0.00000 0.00001 0.00001 2.10570 A25 2.11009 0.00000 0.00000 0.00001 0.00001 2.11010 A26 1.91781 0.00000 0.00000 0.00003 0.00003 1.91784 A27 1.56351 0.00001 0.00000 0.00041 0.00041 1.56392 A28 1.57183 0.00000 0.00000 0.00011 0.00011 1.57194 A29 1.72109 0.00000 0.00000 0.00003 0.00003 1.72112 A30 1.28187 0.00000 0.00000 0.00039 0.00039 1.28226 A31 2.04267 0.00000 0.00000 0.00012 0.00012 2.04279 A32 2.11027 0.00000 0.00000 -0.00010 -0.00010 2.11017 A33 2.10582 -0.00001 0.00000 -0.00005 -0.00005 2.10577 A34 1.99336 0.00000 0.00000 -0.00007 -0.00007 1.99329 D1 2.73965 0.00000 0.00000 -0.00010 -0.00010 2.73955 D2 0.01245 0.00000 0.00000 -0.00004 -0.00004 0.01241 D3 -1.91817 -0.00001 0.00000 -0.00049 -0.00049 -1.91866 D4 -0.58430 0.00000 0.00000 0.00002 0.00002 -0.58428 D5 2.97168 0.00001 0.00000 0.00008 0.00008 2.97176 D6 1.04106 -0.00001 0.00000 -0.00037 -0.00037 1.04070 D7 -0.00013 0.00000 0.00000 0.00023 0.00023 0.00010 D8 2.96244 0.00001 0.00000 0.00027 0.00027 2.96271 D9 -2.96259 0.00000 0.00000 0.00011 0.00011 -2.96247 D10 -0.00002 0.00000 0.00000 0.00016 0.00016 0.00014 D11 2.14271 -0.00001 0.00000 -0.00039 -0.00039 2.14232 D12 -1.38447 -0.00001 0.00000 -0.00046 -0.00046 -1.38493 D13 1.23533 0.00000 0.00000 0.00014 0.00014 1.23546 D14 -3.05458 0.00000 0.00000 0.00011 0.00011 -3.05447 D15 -0.90909 0.00000 0.00000 0.00024 0.00024 -0.90885 D16 -0.94371 0.00000 0.00000 0.00009 0.00009 -0.94362 D17 1.04957 0.00000 0.00000 0.00006 0.00006 1.04963 D18 -3.08813 0.00001 0.00000 0.00020 0.00020 -3.08793 D19 0.58397 -0.00001 0.00000 0.00008 0.00008 0.58405 D20 -2.97113 -0.00001 0.00000 -0.00034 -0.00034 -2.97147 D21 -1.04044 0.00000 0.00000 -0.00020 -0.00020 -1.04064 D22 -2.73987 0.00000 0.00000 0.00014 0.00014 -2.73973 D23 -0.01179 -0.00001 0.00000 -0.00028 -0.00028 -0.01207 D24 1.91891 0.00000 0.00000 -0.00014 -0.00014 1.91877 D25 0.90875 -0.00001 0.00000 0.00001 0.00001 0.90876 D26 3.05430 -0.00001 0.00000 0.00008 0.00008 3.05438 D27 -1.23552 0.00000 0.00000 0.00001 0.00001 -1.23551 D28 3.08787 -0.00001 0.00000 -0.00006 -0.00006 3.08780 D29 -1.04977 0.00000 0.00000 0.00001 0.00001 -1.04976 D30 0.94360 0.00000 0.00000 -0.00006 -0.00006 0.94353 D31 2.15275 0.00000 0.00000 0.00026 0.00026 2.15301 D32 0.00016 0.00000 0.00000 -0.00011 -0.00011 0.00005 D33 -0.45659 0.00000 0.00000 -0.00014 -0.00014 -0.45672 D34 -1.77965 -0.00001 0.00000 -0.00061 -0.00061 -1.78026 D35 1.78828 0.00000 0.00000 0.00002 0.00002 1.78831 D36 0.45694 0.00000 0.00000 -0.00006 -0.00006 0.45687 D37 0.00019 0.00000 0.00000 -0.00009 -0.00009 0.00010 D38 -1.32287 -0.00001 0.00000 -0.00056 -0.00056 -1.32343 D39 2.24506 0.00000 0.00000 0.00007 0.00007 2.24513 D40 -1.78872 0.00000 0.00000 0.00023 0.00023 -1.78849 D41 -2.24547 0.00000 0.00000 0.00021 0.00021 -2.24527 D42 2.71465 -0.00001 0.00000 -0.00027 -0.00027 2.71439 D43 -0.00060 0.00000 0.00000 0.00037 0.00037 -0.00024 D44 1.78030 0.00000 0.00000 0.00027 0.00027 1.78057 D45 1.32355 0.00000 0.00000 0.00025 0.00025 1.32380 D46 0.00049 0.00000 0.00000 -0.00022 -0.00022 0.00027 D47 -2.71477 0.00001 0.00000 0.00041 0.00041 -2.71436 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000978 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-4.132847D-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) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4112 -DE/DX = 0.0 ! ! R4 R(3,7) 1.0856 -DE/DX = 0.0 ! ! R5 R(3,8) 1.0819 -DE/DX = 0.0 ! ! R6 R(3,11) 2.1142 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3797 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(6,14) 2.1153 -DE/DX = 0.0 ! ! R12 R(7,11) 2.3326 -DE/DX = 0.0 ! ! R13 R(7,13) 2.275 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3329 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0834 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1452 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.3418 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.7074 -DE/DX = 0.0 ! ! A4 A(1,3,7) 121.759 -DE/DX = 0.0 ! ! A5 A(1,3,8) 120.9616 -DE/DX = 0.0 ! ! A6 A(1,3,11) 99.937 -DE/DX = 0.0 ! ! A7 A(7,3,8) 113.367 -DE/DX = 0.0 ! ! A8 A(8,3,11) 102.0419 -DE/DX = 0.0 ! ! A9 A(1,4,5) 118.3403 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.7086 -DE/DX = 0.0 ! ! A11 A(5,4,6) 120.1465 -DE/DX = 0.0 ! ! A12 A(4,6,9) 121.7681 -DE/DX = 0.0 ! ! A13 A(4,6,10) 120.9688 -DE/DX = 0.0 ! ! A14 A(4,6,14) 99.9171 -DE/DX = 0.0 ! ! A15 A(9,6,10) 113.3679 -DE/DX = 0.0 ! ! A16 A(10,6,14) 102.0546 -DE/DX = 0.0 ! ! A17 A(3,7,13) 81.3362 -DE/DX = 0.0 ! ! A18 A(3,11,12) 90.0934 -DE/DX = 0.0 ! ! A19 A(3,11,13) 89.5983 -DE/DX = 0.0 ! ! A20 A(3,11,14) 109.888 -DE/DX = 0.0 ! ! A21 A(7,11,12) 117.0782 -DE/DX = 0.0 ! ! A22 A(7,11,14) 98.6044 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2068 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6475 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.8991 -DE/DX = 0.0 ! ! A26 A(6,14,11) 109.8826 -DE/DX = 0.0 ! ! A27 A(6,14,15) 89.5825 -DE/DX = 0.0 ! ! A28 A(6,14,16) 90.0589 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6112 -DE/DX = 0.0 ! ! A30 A(9,14,15) 73.4456 -DE/DX = 0.0 ! ! A31 A(9,14,16) 117.0363 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9097 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6548 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2112 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) 156.9704 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 0.7131 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -109.9031 -DE/DX = 0.0 ! ! D4 D(4,1,3,7) -33.4779 -DE/DX = 0.0 ! ! D5 D(4,1,3,8) 170.2648 -DE/DX = 0.0 ! ! D6 D(4,1,3,11) 59.6486 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) -0.0075 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.7352 -DE/DX = 0.0 ! ! D9 D(3,1,4,5) -169.7437 -DE/DX = 0.0 ! ! D10 D(3,1,4,6) -0.001 -DE/DX = 0.0 ! ! D11 D(1,3,7,13) 122.7684 -DE/DX = 0.0 ! ! D12 D(8,3,7,13) -79.3244 -DE/DX = 0.0 ! ! D13 D(1,3,11,12) 70.7789 -DE/DX = 0.0 ! ! D14 D(1,3,11,13) -175.0144 -DE/DX = 0.0 ! ! D15 D(1,3,11,14) -52.087 -DE/DX = 0.0 ! ! D16 D(8,3,11,12) -54.0706 -DE/DX = 0.0 ! ! D17 D(8,3,11,13) 60.1361 -DE/DX = 0.0 ! ! D18 D(8,3,11,14) -176.9366 -DE/DX = 0.0 ! ! D19 D(1,4,6,9) 33.4591 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) -170.2335 -DE/DX = 0.0 ! ! D21 D(1,4,6,14) -59.6127 -DE/DX = 0.0 ! ! D22 D(5,4,6,9) -156.9828 -DE/DX = 0.0 ! ! D23 D(5,4,6,10) -0.6754 -DE/DX = 0.0 ! ! D24 D(5,4,6,14) 109.9454 -DE/DX = 0.0 ! ! D25 D(4,6,14,11) 52.0674 -DE/DX = 0.0 ! ! D26 D(4,6,14,15) 174.9983 -DE/DX = 0.0 ! ! D27 D(4,6,14,16) -70.7903 -DE/DX = 0.0 ! ! D28 D(10,6,14,11) 176.9218 -DE/DX = 0.0 ! ! D29 D(10,6,14,15) -60.1474 -DE/DX = 0.0 ! ! D30 D(10,6,14,16) 54.064 -DE/DX = 0.0 ! ! D31 D(3,7,11,13) 123.3436 -DE/DX = 0.0 ! ! D32 D(3,11,14,6) 0.0093 -DE/DX = 0.0 ! ! D33 D(3,11,14,9) -26.1605 -DE/DX = 0.0 ! ! D34 D(3,11,14,15) -101.9664 -DE/DX = 0.0 ! ! D35 D(3,11,14,16) 102.4611 -DE/DX = 0.0 ! ! D36 D(7,11,14,6) 26.1806 -DE/DX = 0.0 ! ! D37 D(7,11,14,9) 0.0108 -DE/DX = 0.0 ! ! D38 D(7,11,14,15) -75.795 -DE/DX = 0.0 ! ! D39 D(7,11,14,16) 128.6324 -DE/DX = 0.0 ! ! D40 D(12,11,14,6) -102.4863 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) -128.6561 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.5381 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0344 -DE/DX = 0.0 ! ! D44 D(13,11,14,6) 102.0035 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) 75.8337 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0278 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.295064 0.711000 -0.005264 2 1 0 -3.726241 0.183578 -0.770516 3 6 0 -5.178819 0.021730 0.799546 4 6 0 -4.271079 2.121980 -0.005975 5 1 0 -3.684557 2.628972 -0.771692 6 6 0 -5.130831 2.841681 0.798049 7 1 0 -5.477238 0.397518 1.773317 8 1 0 -5.311921 -1.046647 0.692665 9 1 0 -5.442180 2.477265 1.772060 10 1 0 -5.227989 3.913760 0.689838 11 6 0 -7.010398 0.771015 0.055504 12 1 0 -6.866252 0.215774 -0.863507 13 1 0 -7.538574 0.224090 0.826484 14 6 0 -6.987459 2.152581 0.054710 15 1 0 -7.496715 2.717763 0.825183 16 1 0 -6.824440 2.701766 -0.864743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089653 0.000000 3 C 1.379795 2.145057 0.000000 4 C 1.411184 2.153781 2.425677 0.000000 5 H 2.153775 2.445749 3.391065 1.089666 0.000000 6 C 2.425617 3.390984 2.820360 1.379709 2.145004 7 H 2.158508 3.095617 1.085588 2.755807 3.830165 8 H 2.147190 2.483694 1.081928 3.407587 4.278181 9 H 2.755802 3.830161 2.654204 2.158498 3.095631 10 H 3.407519 4.278099 3.893887 2.147162 2.483734 11 C 2.716676 3.437015 2.114168 3.054956 3.898394 12 H 2.755510 3.141553 2.377147 3.332252 3.994388 13 H 3.383673 4.133513 2.368569 3.869302 4.815711 14 C 3.054626 3.897885 2.892488 2.717230 3.437884 15 H 3.868760 4.815062 3.555545 3.383860 4.134059 16 H 3.331606 3.993618 3.558163 2.755592 3.142105 6 7 8 9 10 6 C 0.000000 7 H 2.654257 0.000000 8 H 3.893969 1.811284 0.000000 9 H 1.085557 2.080043 3.687820 0.000000 10 H 1.081898 3.687820 4.961118 1.811243 0.000000 11 C 2.893406 2.332587 2.568013 2.883949 3.668270 12 H 3.559190 2.985838 2.536005 3.753470 4.332653 13 H 3.556658 2.275011 2.567229 3.219593 4.355587 14 C 2.115296 2.883509 3.667352 2.332938 2.569216 15 H 2.369282 3.218817 4.354500 2.274979 2.568238 16 H 2.377554 3.752849 4.331724 2.985594 2.536594 11 12 13 14 15 11 C 0.000000 12 H 1.083351 0.000000 13 H 1.082824 1.818833 0.000000 14 C 1.381757 2.146866 2.149056 0.000000 15 H 2.149125 3.083684 2.494025 1.082775 0.000000 16 H 2.146912 2.486344 3.083685 1.083315 1.818807 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 -1.257902 0.709475 -0.285064 2 1 0 -1.842216 1.228741 -1.044198 3 6 0 -0.374909 1.411111 0.509836 4 6 0 -1.262597 -0.701701 -0.285113 5 1 0 -1.850468 -1.216994 -1.044226 6 6 0 -0.384346 -1.409233 0.509663 7 1 0 -0.060751 1.039859 1.480392 8 1 0 -0.257604 2.481161 0.401203 9 1 0 -0.067379 -1.040174 1.480107 10 1 0 -0.273726 -2.479931 0.400699 11 6 0 1.458501 0.686611 -0.253982 12 1 0 1.296738 1.239432 -1.171519 13 1 0 1.987546 1.241039 0.511020 14 6 0 1.454448 -0.695140 -0.254134 15 1 0 1.979778 -1.252974 0.510884 16 1 0 1.288912 -1.246900 -1.171593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992885 3.8661551 2.4557281 ********************************************************************** 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 -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46106 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153996 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862488 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153790 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862501 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268575 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850799 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865342 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850783 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865324 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280297 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856142 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 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862542 0.000000 0.000000 0.000000 14 C 0.000000 4.280383 0.000000 0.000000 15 H 0.000000 0.000000 0.862546 0.000000 16 H 0.000000 0.000000 0.000000 0.856136 Mulliken charges: 1 1 C -0.153996 2 H 0.137512 3 C -0.268355 4 C -0.153790 5 H 0.137499 6 C -0.268575 7 H 0.149201 8 H 0.134658 9 H 0.149217 10 H 0.134676 11 C -0.280297 12 H 0.143858 13 H 0.137458 14 C -0.280383 15 H 0.137454 16 H 0.143864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016484 3 C 0.015504 4 C -0.016291 6 C 0.015318 11 C 0.001018 14 C 0.000936 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0009 Z= 0.1479 Tot= 0.5518 N-N= 1.440479139580D+02 E-N=-2.461457537607D+02 KE=-2.102705201437D+01 1|1| IMPERIAL COLLEGE-CHWS-133|FTS|RPM6|ZDO|C6H10|YHW14|31-Jan-2017|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-4.2950643376,0.7110002252,-0.0052 637928|H,-3.7262411003,0.1835784586,-0.7705159608|C,-5.1788188257,0.02 17296036,0.7995457143|C,-4.2710791503,2.1219803762,-0.0059751638|H,-3. 6845569997,2.6289716159,-0.7716924429|C,-5.1308313267,2.8416805692,0.7 980485939|H,-5.4772381279,0.3975178112,1.7733171634|H,-5.3119213818,-1 .0466470939,0.6926650061|H,-5.4421797983,2.4772649888,1.7720600199|H,- 5.2279889474,3.9137601274,0.6898375661|C,-7.0103976872,0.7710148968,0. 0555036063|H,-6.866252335,0.2157742983,-0.8635067249|H,-7.5385740376,0 .2240899602,0.8264839037|C,-6.9874588325,2.1525810657,0.0547098601|H,- 7.4967152653,2.7177628967,0.8251833428|H,-6.8244404868,2.7017659201,-0 .8647426913||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=4.68 3e-009|RMSF=1.554e-005|Dipole=-0.2084826,0.0032265,0.0604762|PG=C01 [X (C6H10)]||@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 31 15:14:13 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\yhw14\TS Computational\Exercise 1\ts_opt_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-4.2950643376,0.7110002252,-0.0052637928 H,0,-3.7262411003,0.1835784586,-0.7705159608 C,0,-5.1788188257,0.0217296036,0.7995457143 C,0,-4.2710791503,2.1219803762,-0.0059751638 H,0,-3.6845569997,2.6289716159,-0.7716924429 C,0,-5.1308313267,2.8416805692,0.7980485939 H,0,-5.4772381279,0.3975178112,1.7733171634 H,0,-5.3119213818,-1.0466470939,0.6926650061 H,0,-5.4421797983,2.4772649888,1.7720600199 H,0,-5.2279889474,3.9137601274,0.6898375661 C,0,-7.0103976872,0.7710148968,0.0555036063 H,0,-6.866252335,0.2157742983,-0.8635067249 H,0,-7.5385740376,0.2240899602,0.8264839037 C,0,-6.9874588325,2.1525810657,0.0547098601 H,0,-7.4967152653,2.7177628967,0.8251833428 H,0,-6.8244404868,2.7017659201,-0.8647426913 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) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4112 calculate D2E/DX2 analytically ! ! R4 R(3,7) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.1142 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.3797 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(6,14) 2.1153 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.3326 calculate D2E/DX2 analytically ! ! R13 R(7,13) 2.275 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3329 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0834 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.1452 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.3418 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.7074 calculate D2E/DX2 analytically ! ! A4 A(1,3,7) 121.759 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 120.9616 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 99.937 calculate D2E/DX2 analytically ! ! A7 A(7,3,8) 113.367 calculate D2E/DX2 analytically ! ! A8 A(8,3,11) 102.0419 calculate D2E/DX2 analytically ! ! A9 A(1,4,5) 118.3403 calculate D2E/DX2 analytically ! ! A10 A(1,4,6) 120.7086 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 120.1465 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 121.7681 calculate D2E/DX2 analytically ! ! A13 A(4,6,10) 120.9688 calculate D2E/DX2 analytically ! ! A14 A(4,6,14) 99.9171 calculate D2E/DX2 analytically ! ! A15 A(9,6,10) 113.3679 calculate D2E/DX2 analytically ! ! A16 A(10,6,14) 102.0546 calculate D2E/DX2 analytically ! ! A17 A(3,7,13) 81.3362 calculate D2E/DX2 analytically ! ! A18 A(3,11,12) 90.0934 calculate D2E/DX2 analytically ! ! A19 A(3,11,13) 89.5983 calculate D2E/DX2 analytically ! ! A20 A(3,11,14) 109.888 calculate D2E/DX2 analytically ! ! A21 A(7,11,12) 117.0782 calculate D2E/DX2 analytically ! ! A22 A(7,11,14) 98.6044 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2068 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.6475 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.8991 calculate D2E/DX2 analytically ! ! A26 A(6,14,11) 109.8826 calculate D2E/DX2 analytically ! ! A27 A(6,14,15) 89.5825 calculate D2E/DX2 analytically ! ! A28 A(6,14,16) 90.0589 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.6112 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 73.4456 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 117.0363 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.9097 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.6548 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2112 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,7) 156.9704 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 0.7131 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -109.9031 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,7) -33.4779 calculate D2E/DX2 analytically ! ! D5 D(4,1,3,8) 170.2648 calculate D2E/DX2 analytically ! ! D6 D(4,1,3,11) 59.6486 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,5) -0.0075 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 169.7352 calculate D2E/DX2 analytically ! ! D9 D(3,1,4,5) -169.7437 calculate D2E/DX2 analytically ! ! D10 D(3,1,4,6) -0.001 calculate D2E/DX2 analytically ! ! D11 D(1,3,7,13) 122.7684 calculate D2E/DX2 analytically ! ! D12 D(8,3,7,13) -79.3244 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,12) 70.7789 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,13) -175.0144 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,14) -52.087 calculate D2E/DX2 analytically ! ! D16 D(8,3,11,12) -54.0706 calculate D2E/DX2 analytically ! ! D17 D(8,3,11,13) 60.1361 calculate D2E/DX2 analytically ! ! D18 D(8,3,11,14) -176.9366 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,9) 33.4591 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,10) -170.2335 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,14) -59.6127 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,9) -156.9828 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,10) -0.6754 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,14) 109.9454 calculate D2E/DX2 analytically ! ! D25 D(4,6,14,11) 52.0674 calculate D2E/DX2 analytically ! ! D26 D(4,6,14,15) 174.9983 calculate D2E/DX2 analytically ! ! D27 D(4,6,14,16) -70.7903 calculate D2E/DX2 analytically ! ! D28 D(10,6,14,11) 176.9218 calculate D2E/DX2 analytically ! ! D29 D(10,6,14,15) -60.1474 calculate D2E/DX2 analytically ! ! D30 D(10,6,14,16) 54.064 calculate D2E/DX2 analytically ! ! D31 D(3,7,11,13) 123.3436 calculate D2E/DX2 analytically ! ! D32 D(3,11,14,6) 0.0093 calculate D2E/DX2 analytically ! ! D33 D(3,11,14,9) -26.1605 calculate D2E/DX2 analytically ! ! D34 D(3,11,14,15) -101.9664 calculate D2E/DX2 analytically ! ! D35 D(3,11,14,16) 102.4611 calculate D2E/DX2 analytically ! ! D36 D(7,11,14,6) 26.1806 calculate D2E/DX2 analytically ! ! D37 D(7,11,14,9) 0.0108 calculate D2E/DX2 analytically ! ! D38 D(7,11,14,15) -75.795 calculate D2E/DX2 analytically ! ! D39 D(7,11,14,16) 128.6324 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,6) -102.4863 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) -128.6561 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 155.5381 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0344 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,6) 102.0035 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) 75.8337 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0278 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -155.5447 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 -4.295064 0.711000 -0.005264 2 1 0 -3.726241 0.183578 -0.770516 3 6 0 -5.178819 0.021730 0.799546 4 6 0 -4.271079 2.121980 -0.005975 5 1 0 -3.684557 2.628972 -0.771692 6 6 0 -5.130831 2.841681 0.798049 7 1 0 -5.477238 0.397518 1.773317 8 1 0 -5.311921 -1.046647 0.692665 9 1 0 -5.442180 2.477265 1.772060 10 1 0 -5.227989 3.913760 0.689838 11 6 0 -7.010398 0.771015 0.055504 12 1 0 -6.866252 0.215774 -0.863507 13 1 0 -7.538574 0.224090 0.826484 14 6 0 -6.987459 2.152581 0.054710 15 1 0 -7.496715 2.717763 0.825183 16 1 0 -6.824440 2.701766 -0.864743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089653 0.000000 3 C 1.379795 2.145057 0.000000 4 C 1.411184 2.153781 2.425677 0.000000 5 H 2.153775 2.445749 3.391065 1.089666 0.000000 6 C 2.425617 3.390984 2.820360 1.379709 2.145004 7 H 2.158508 3.095617 1.085588 2.755807 3.830165 8 H 2.147190 2.483694 1.081928 3.407587 4.278181 9 H 2.755802 3.830161 2.654204 2.158498 3.095631 10 H 3.407519 4.278099 3.893887 2.147162 2.483734 11 C 2.716676 3.437015 2.114168 3.054956 3.898394 12 H 2.755510 3.141553 2.377147 3.332252 3.994388 13 H 3.383673 4.133513 2.368569 3.869302 4.815711 14 C 3.054626 3.897885 2.892488 2.717230 3.437884 15 H 3.868760 4.815062 3.555545 3.383860 4.134059 16 H 3.331606 3.993618 3.558163 2.755592 3.142105 6 7 8 9 10 6 C 0.000000 7 H 2.654257 0.000000 8 H 3.893969 1.811284 0.000000 9 H 1.085557 2.080043 3.687820 0.000000 10 H 1.081898 3.687820 4.961118 1.811243 0.000000 11 C 2.893406 2.332587 2.568013 2.883949 3.668270 12 H 3.559190 2.985838 2.536005 3.753470 4.332653 13 H 3.556658 2.275011 2.567229 3.219593 4.355587 14 C 2.115296 2.883509 3.667352 2.332938 2.569216 15 H 2.369282 3.218817 4.354500 2.274979 2.568238 16 H 2.377554 3.752849 4.331724 2.985594 2.536594 11 12 13 14 15 11 C 0.000000 12 H 1.083351 0.000000 13 H 1.082824 1.818833 0.000000 14 C 1.381757 2.146866 2.149056 0.000000 15 H 2.149125 3.083684 2.494025 1.082775 0.000000 16 H 2.146912 2.486344 3.083685 1.083315 1.818807 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 -1.257902 0.709475 -0.285064 2 1 0 -1.842216 1.228741 -1.044198 3 6 0 -0.374909 1.411111 0.509836 4 6 0 -1.262597 -0.701701 -0.285113 5 1 0 -1.850468 -1.216994 -1.044226 6 6 0 -0.384346 -1.409233 0.509663 7 1 0 -0.060751 1.039859 1.480392 8 1 0 -0.257604 2.481161 0.401203 9 1 0 -0.067379 -1.040174 1.480107 10 1 0 -0.273726 -2.479931 0.400699 11 6 0 1.458501 0.686611 -0.253982 12 1 0 1.296738 1.239432 -1.171519 13 1 0 1.987546 1.241039 0.511020 14 6 0 1.454448 -0.695140 -0.254134 15 1 0 1.979778 -1.252974 0.510884 16 1 0 1.288912 -1.246900 -1.171593 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992885 3.8661551 2.4557281 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 144.0479139580 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\yhw14\TS Computational\Exercise 1\ts_opt_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) = 0.112860229847 A.U. after 2 cycles NFock= 1 Conv=0.26D-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=8.90D-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=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.62D-07 Max=2.64D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=6.59D-08 Max=8.88D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.73D-08 Max=1.73D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.58D-09 Max=1.28D-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 -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46106 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153996 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862488 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268355 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153790 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862501 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268575 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850799 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865342 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850783 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865324 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280297 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856142 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 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862542 0.000000 0.000000 0.000000 14 C 0.000000 4.280383 0.000000 0.000000 15 H 0.000000 0.000000 0.862546 0.000000 16 H 0.000000 0.000000 0.000000 0.856136 Mulliken charges: 1 1 C -0.153996 2 H 0.137512 3 C -0.268355 4 C -0.153790 5 H 0.137499 6 C -0.268575 7 H 0.149201 8 H 0.134658 9 H 0.149217 10 H 0.134676 11 C -0.280297 12 H 0.143858 13 H 0.137458 14 C -0.280383 15 H 0.137454 16 H 0.143864 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016484 3 C 0.015504 4 C -0.016291 6 C 0.015318 11 C 0.001018 14 C 0.000936 APT charges: 1 1 C -0.194703 2 H 0.154315 3 C -0.219530 4 C -0.194035 5 H 0.154246 6 C -0.220006 7 H 0.122209 8 H 0.154954 9 H 0.122255 10 H 0.154928 11 C -0.303767 12 H 0.135724 13 H 0.150710 14 C -0.303793 15 H 0.150696 16 H 0.135721 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040388 3 C 0.057633 4 C -0.039789 6 C 0.057177 11 C -0.017333 14 C -0.017376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= -0.0009 Z= 0.1479 Tot= 0.5518 N-N= 1.440479139580D+02 E-N=-2.461457537595D+02 KE=-2.102705201480D+01 Exact polarizability: 62.754 0.016 67.151 6.718 -0.025 33.561 Approx polarizability: 52.472 0.019 60.144 7.647 -0.027 24.975 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 --- -948.3226 -3.2257 -2.0982 -0.1072 -0.0060 1.3478 Low frequencies --- 5.5640 145.1422 200.6867 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5154960 4.8971634 3.6312412 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 -- -948.3226 145.1421 200.6867 Red. masses -- 6.8340 2.0450 4.7283 Frc consts -- 3.6211 0.0254 0.1122 IR Inten -- 15.7394 0.5769 2.1952 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 0.33 -0.09 -0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 4 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 5 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 6 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.14 0.10 7 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.11 -0.01 8 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.25 -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 -0.20 -0.21 -0.29 0.17 0.30 0.09 13 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 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 0.02 0.28 0.37 -0.09 0.09 -0.12 16 1 0.19 0.05 -0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 4 5 6 A A A Frequencies -- 272.3301 355.1002 406.8840 Red. masses -- 2.6570 2.7479 2.0293 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4123 0.6349 1.2558 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 -0.11 -0.10 -0.39 0.01 0.36 3 6 -0.03 -0.07 0.16 -0.01 0.22 -0.01 0.05 -0.01 -0.06 4 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 5 1 0.33 -0.04 -0.21 0.19 0.10 -0.10 0.39 0.01 -0.36 6 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 7 1 -0.13 -0.22 0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 8 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 9 1 -0.12 0.22 0.14 -0.02 -0.47 0.07 -0.28 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 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 13 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 14 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 15 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 16 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 7 8 9 A A A Frequencies -- 467.5256 592.4359 662.0339 Red. masses -- 3.6328 2.3567 1.0869 Frc consts -- 0.4678 0.4873 0.2807 IR Inten -- 3.5606 3.2315 5.9882 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 -0.05 0.08 0.03 0.00 -0.01 3 6 -0.09 -0.02 0.08 0.03 0.09 0.07 0.01 -0.01 0.01 4 6 -0.08 -0.04 0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 5 1 -0.25 -0.07 0.22 -0.22 -0.04 -0.08 0.03 0.00 -0.01 6 6 0.09 -0.02 -0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 7 1 -0.01 -0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 8 1 -0.09 -0.02 0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 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 0.29 0.05 -0.11 -0.04 -0.01 0.00 0.47 0.07 -0.08 13 1 0.30 0.06 -0.14 0.00 0.00 -0.01 -0.41 -0.07 0.29 14 6 -0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 -0.30 0.06 0.14 0.00 0.00 0.01 -0.41 0.08 0.29 16 1 -0.29 0.05 0.11 0.04 -0.01 0.00 0.47 -0.08 -0.08 10 11 12 A A A Frequencies -- 712.9563 796.8263 863.1781 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4577 0.4528 IR Inten -- 23.7877 0.0028 9.0555 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 -0.03 -0.24 -0.05 -0.01 0.06 -0.03 0.00 0.03 3 6 -0.01 -0.04 0.02 0.02 0.03 -0.03 0.00 0.00 0.00 4 6 -0.05 0.01 0.03 -0.07 -0.02 0.03 0.01 0.00 0.00 5 1 0.28 0.02 -0.24 0.05 -0.01 -0.06 -0.03 0.00 0.03 6 6 0.00 0.04 0.02 -0.02 0.03 0.03 0.00 0.00 0.00 7 1 -0.29 0.16 0.18 0.36 -0.14 -0.20 -0.02 -0.01 0.01 8 1 0.31 -0.10 -0.31 -0.40 0.11 0.33 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 0.00 11 6 0.03 0.00 -0.02 -0.02 -0.01 0.01 0.01 0.00 0.03 12 1 -0.01 -0.02 -0.02 -0.03 0.02 0.03 0.04 -0.42 -0.26 13 1 0.04 0.01 -0.04 -0.06 -0.02 0.04 -0.21 0.42 -0.16 14 6 0.03 0.00 -0.02 0.02 -0.01 -0.01 0.01 0.00 0.03 15 1 0.04 -0.01 -0.04 0.06 -0.02 -0.04 -0.22 -0.42 -0.16 16 1 -0.01 0.02 -0.02 0.03 0.02 -0.03 0.05 0.42 -0.26 13 14 15 A A A Frequencies -- 898.0371 924.2199 927.1181 Red. masses -- 1.2698 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5400 IR Inten -- 8.8861 26.7748 0.8808 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 -0.33 0.02 0.27 0.00 0.02 0.03 3 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 4 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 5 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 6 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 7 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.05 -0.01 0.02 8 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 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 -0.02 -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 -0.23 -0.01 0.07 -0.10 0.02 0.03 0.46 -0.03 -0.13 13 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.03 0.25 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 15 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 16 1 -0.24 0.01 0.07 -0.09 -0.02 0.03 -0.46 -0.02 0.13 16 17 18 A A A Frequencies -- 954.7152 973.5373 1035.6414 Red. masses -- 1.3239 1.4213 1.1320 Frc consts -- 0.7110 0.7937 0.7153 IR Inten -- 5.4560 2.0758 0.7627 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 -0.04 -0.42 0.03 0.07 0.00 3 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 -0.03 -0.03 0.02 4 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 -0.01 0.02 0.02 5 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 -0.03 0.07 0.00 6 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 7 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 8 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.19 -0.08 -0.27 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 -0.19 -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 -0.07 0.04 0.01 0.00 -0.29 0.10 0.10 13 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 0.05 0.16 14 6 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 0.05 -0.16 16 1 0.21 0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 -0.10 19 20 21 A A A Frequencies -- 1047.8524 1092.2699 1092.7473 Red. masses -- 1.4822 1.2256 1.3170 Frc consts -- 0.9589 0.8615 0.9266 IR Inten -- 10.1552 99.2544 14.2845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.07 -0.01 0.02 -0.02 -0.01 0.01 0.01 2 1 -0.04 0.20 0.06 0.00 0.08 0.02 0.00 0.05 0.03 3 6 -0.01 -0.10 0.04 -0.04 0.01 0.03 0.08 -0.04 -0.05 4 6 0.01 0.06 0.07 0.00 -0.01 -0.02 0.01 0.02 0.00 5 1 0.04 0.20 -0.06 0.00 -0.03 -0.01 0.00 0.09 -0.04 6 6 0.01 -0.10 -0.04 -0.07 -0.03 0.06 -0.04 -0.03 0.02 7 1 0.15 0.31 0.10 0.21 -0.01 -0.06 -0.42 0.15 0.18 8 1 -0.39 -0.05 -0.28 0.14 -0.03 -0.11 -0.39 0.04 0.14 9 1 -0.15 0.31 -0.10 0.42 0.09 -0.15 0.19 0.11 -0.10 10 1 0.39 -0.05 0.28 0.34 0.04 -0.17 0.21 0.01 -0.04 11 6 -0.03 0.00 0.01 -0.01 0.00 0.01 0.10 -0.01 -0.03 12 1 0.20 -0.04 -0.05 0.23 -0.08 -0.08 -0.45 0.04 0.10 13 1 0.13 -0.02 -0.08 0.20 -0.04 -0.11 -0.35 0.11 0.18 14 6 0.03 0.00 -0.01 -0.07 -0.01 0.03 -0.07 -0.01 0.01 15 1 -0.13 -0.01 0.08 0.37 0.10 -0.19 0.14 0.06 -0.07 16 1 -0.20 -0.04 0.06 0.46 0.08 -0.12 0.20 -0.02 -0.03 22 23 24 A A A Frequencies -- 1132.4374 1176.4124 1247.8359 Red. masses -- 1.4926 1.2991 1.1551 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3248 3.2334 0.8774 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 0.22 3 6 -0.01 0.00 0.00 0.04 0.04 0.02 -0.05 0.00 -0.05 4 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 5 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 6 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 7 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 8 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 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 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 13 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 16 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0739 1306.1427 1324.1755 Red. masses -- 1.1637 1.0427 1.1123 Frc consts -- 1.1553 1.0481 1.1491 IR Inten -- 4.1896 0.3211 23.8766 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 -0.19 -0.29 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 3 6 0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 6 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 8 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 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 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 13 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 15 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.29 16 1 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2411 1388.6824 1443.9321 Red. masses -- 1.1035 2.1696 3.9008 Frc consts -- 1.1470 2.4651 4.7917 IR Inten -- 9.6733 15.5481 1.3723 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 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 3 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 -0.03 0.08 0.06 4 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 -0.05 0.21 -0.04 5 1 -0.05 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.02 6 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 7 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 8 1 0.26 -0.01 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 9 1 -0.15 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 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.05 -0.12 13 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 14 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 15 1 0.00 0.00 -0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 16 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 -0.30 0.06 -0.12 31 32 33 A A A Frequencies -- 1605.8209 1609.7721 2704.6659 Red. masses -- 8.9486 7.0495 1.0872 Frc consts -- 13.5956 10.7630 4.6858 IR Inten -- 1.6002 0.1674 0.7453 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.35 0.13 0.25 0.20 0.23 0.00 0.00 0.00 2 1 -0.01 0.02 0.07 -0.08 -0.37 -0.01 0.02 -0.02 0.03 3 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 4 6 0.13 -0.34 0.12 -0.25 0.22 -0.24 0.00 0.00 0.00 5 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 6 6 -0.11 0.14 -0.12 0.20 -0.19 0.21 0.00 -0.01 -0.01 7 1 -0.12 0.14 -0.02 -0.09 0.16 -0.09 -0.05 0.05 -0.14 8 1 -0.05 -0.10 -0.04 0.02 -0.16 0.09 0.01 0.09 0.00 9 1 -0.11 -0.13 -0.01 0.10 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 0.00 0.01 -0.02 0.00 -0.05 12 1 -0.08 0.00 -0.19 0.00 -0.02 -0.01 0.06 -0.26 0.39 13 1 0.11 -0.01 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 14 6 -0.01 -0.39 0.00 0.01 0.02 -0.01 0.02 0.00 0.05 15 1 0.11 0.00 0.18 -0.06 -0.03 0.01 -0.24 0.27 -0.33 16 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 34 35 36 A A A Frequencies -- 2708.6732 2711.7282 2735.7925 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7089 4.7168 4.8808 IR Inten -- 26.4758 9.9966 86.9807 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 -0.13 0.02 -0.02 0.02 3 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 4 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 6 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 7 1 0.18 -0.17 0.53 0.16 -0.16 0.48 -0.01 0.01 -0.03 8 1 -0.05 -0.36 0.01 -0.05 -0.36 0.01 0.01 0.06 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 0.00 0.01 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 13 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 14 6 0.00 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.06 15 1 -0.03 0.04 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 16 1 0.00 -0.02 -0.02 -0.02 -0.07 -0.10 -0.07 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0888 2758.4201 2762.5818 Red. masses -- 1.0730 1.0529 1.0517 Frc consts -- 4.7882 4.7200 4.7288 IR Inten -- 65.8174 90.5626 28.1631 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 0.02 -0.02 0.03 3 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 4 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 5 1 -0.37 -0.32 -0.47 0.16 0.14 0.20 -0.01 -0.01 -0.01 6 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 7 1 0.04 -0.03 0.11 -0.02 0.04 -0.07 0.10 -0.13 0.32 8 1 -0.02 -0.16 0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 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 -0.02 0.04 -0.07 0.21 -0.36 0.04 -0.13 0.21 13 1 -0.01 -0.01 -0.02 0.19 0.20 0.28 -0.11 -0.11 -0.16 14 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 15 1 0.01 -0.01 0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 16 1 -0.01 -0.02 -0.04 -0.07 -0.21 -0.35 -0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7496 2771.6612 2774.1177 Red. masses -- 1.0706 1.0500 1.0525 Frc consts -- 4.8183 4.7523 4.7721 IR Inten -- 118.2946 24.6809 141.0463 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 0.33 -0.29 0.42 -0.04 0.03 -0.04 -0.04 0.03 -0.05 3 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 4 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.34 0.29 0.42 -0.04 -0.03 -0.05 0.04 0.03 0.05 6 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 7 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.18 8 1 0.01 0.09 -0.01 0.06 0.51 -0.05 -0.03 -0.25 0.03 9 1 0.07 0.07 0.21 0.09 0.11 0.29 0.06 0.07 0.19 10 1 0.01 -0.11 -0.02 0.06 -0.51 -0.05 0.03 -0.27 -0.03 11 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 12 1 0.03 -0.10 0.16 -0.04 0.12 -0.21 0.07 -0.22 0.37 13 1 -0.07 -0.07 -0.10 0.13 0.13 0.18 -0.21 -0.22 -0.30 14 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 15 1 -0.07 0.08 -0.11 0.12 -0.12 0.17 0.21 -0.22 0.31 16 1 0.03 0.10 0.17 -0.04 -0.11 -0.19 -0.07 -0.22 -0.37 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 410.23479 466.80518 734.91085 X 0.99964 0.00132 0.02686 Y -0.00132 1.00000 -0.00010 Z -0.02686 0.00006 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11786 Rotational constants (GHZ): 4.39929 3.86616 2.45573 1 imaginary frequencies ignored. Zero-point vibrational energy 339298.3 (Joules/Mol) 81.09424 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.83 288.74 391.82 510.91 585.41 (Kelvin) 672.66 852.38 952.52 1025.78 1146.45 1241.92 1292.07 1329.74 1333.91 1373.62 1400.70 1490.06 1507.62 1571.53 1572.22 1629.32 1692.59 1795.36 1867.64 1879.25 1905.19 1911.04 1998.00 2077.49 2310.42 2316.10 3891.41 3897.17 3901.57 3936.19 3959.64 3968.75 3974.73 3976.41 3987.80 3991.33 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099768 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212629 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.931 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.127 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.143 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 0.128782D-45 -45.890144 -105.665961 Total V=0 0.356675D+14 13.552272 31.205260 Vib (Bot) 0.328103D-58 -58.483989 -134.664362 Vib (Bot) 1 0.139897D+01 0.145807 0.335734 Vib (Bot) 2 0.993304D+00 -0.002918 -0.006718 Vib (Bot) 3 0.708813D+00 -0.149468 -0.344163 Vib (Bot) 4 0.517842D+00 -0.285802 -0.658085 Vib (Bot) 5 0.435834D+00 -0.360679 -0.830495 Vib (Bot) 6 0.361532D+00 -0.441853 -1.017405 Vib (Bot) 7 0.254003D+00 -0.595162 -1.370411 Vib (V=0) 0.908714D+01 0.958427 2.206860 Vib (V=0) 1 0.198563D+01 0.297899 0.685938 Vib (V=0) 2 0.161205D+01 0.207378 0.477506 Vib (V=0) 3 0.136742D+01 0.135902 0.312925 Vib (V=0) 4 0.121983D+01 0.086301 0.198715 Vib (V=0) 5 0.116329D+01 0.065687 0.151250 Vib (V=0) 6 0.111701D+01 0.048058 0.110658 Vib (V=0) 7 0.106082D+01 0.025641 0.059041 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134291D+06 5.128048 11.807766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018162 0.000026298 0.000018002 2 1 0.000003683 -0.000001710 0.000004585 3 6 0.000045203 -0.000002111 -0.000010384 4 6 -0.000008505 -0.000046610 -0.000005579 5 1 -0.000001085 0.000000854 0.000000858 6 6 0.000006368 0.000008802 0.000006485 7 1 0.000007136 -0.000006917 -0.000001655 8 1 0.000015521 -0.000002336 0.000002852 9 1 0.000003086 0.000003630 -0.000000590 10 1 0.000014061 0.000006095 0.000001587 11 6 -0.000028109 0.000045572 -0.000001288 12 1 -0.000003243 0.000003027 0.000004955 13 1 -0.000016639 0.000005323 -0.000013733 14 6 0.000004864 -0.000034536 0.000000465 15 1 -0.000015660 -0.000003804 -0.000006686 16 1 -0.000008518 -0.000001577 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046610 RMS 0.000015543 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035671 RMS 0.000008237 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 --- -0.09122 0.00164 0.00617 0.00754 0.01017 Eigenvalues --- 0.01230 0.01521 0.01629 0.01866 0.02016 Eigenvalues --- 0.02120 0.02502 0.02570 0.02870 0.03190 Eigenvalues --- 0.03910 0.04280 0.04495 0.04597 0.05589 Eigenvalues --- 0.06031 0.06100 0.06876 0.08286 0.09889 Eigenvalues --- 0.10820 0.10936 0.12412 0.21574 0.22377 Eigenvalues --- 0.24865 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27195 0.27698 0.27825 0.39927 0.54363 Eigenvalues --- 0.55807 0.63927 Eigenvectors required to have negative eigenvalues: R11 R6 D19 D22 D4 1 0.56895 0.51756 -0.21223 -0.19262 0.17154 A17 R3 D1 R17 R8 1 0.16755 0.15591 0.15367 -0.15361 -0.13775 Angle between quadratic step and forces= 66.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026191 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 0.00000 0.00000 0.00003 0.00003 2.05918 R2 2.60743 -0.00003 0.00000 -0.00006 -0.00006 2.60738 R3 2.66675 -0.00004 0.00000 -0.00015 -0.00015 2.66661 R4 2.05146 0.00000 0.00000 -0.00006 -0.00006 2.05141 R5 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R6 3.99520 0.00003 0.00000 0.00106 0.00106 3.99626 R7 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R8 2.60727 0.00000 0.00000 0.00011 0.00011 2.60738 R9 2.05141 -0.00001 0.00000 0.00000 0.00000 2.05141 R10 2.04449 0.00000 0.00000 0.00004 0.00004 2.04454 R11 3.99733 0.00002 0.00000 -0.00107 -0.00107 3.99626 R12 4.40795 0.00001 0.00000 0.00043 0.00043 4.40838 R13 4.29915 0.00001 0.00000 0.00072 0.00072 4.29987 R14 4.40861 0.00001 0.00000 -0.00023 -0.00023 4.40839 R15 2.04724 -0.00001 0.00000 -0.00004 -0.00004 2.04720 R16 2.04624 -0.00001 0.00000 -0.00005 -0.00005 2.04619 R17 2.61114 -0.00003 0.00000 0.00000 0.00000 2.61114 R18 2.04615 0.00000 0.00000 0.00004 0.00004 2.04619 R19 2.04717 0.00000 0.00000 0.00003 0.00003 2.04720 A1 2.09693 0.00000 0.00000 -0.00007 -0.00007 2.09686 A2 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A3 2.10674 0.00000 0.00000 0.00010 0.00010 2.10684 A4 2.12510 0.00000 0.00000 0.00011 0.00011 2.12521 A5 2.11118 -0.00001 0.00000 -0.00005 -0.00005 2.11113 A6 1.74423 0.00000 0.00000 -0.00022 -0.00022 1.74401 A7 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A8 1.78097 0.00001 0.00000 0.00038 0.00038 1.78134 A9 2.06543 0.00000 0.00000 0.00003 0.00003 2.06545 A10 2.10676 0.00001 0.00000 0.00008 0.00008 2.10684 A11 2.09695 0.00000 0.00000 -0.00010 -0.00010 2.09686 A12 2.12525 0.00000 0.00000 -0.00005 -0.00005 2.12521 A13 2.11130 0.00000 0.00000 -0.00018 -0.00018 2.11113 A14 1.74388 0.00000 0.00000 0.00013 0.00013 1.74401 A15 1.97864 0.00000 0.00000 -0.00003 -0.00003 1.97862 A16 1.78119 0.00001 0.00000 0.00015 0.00015 1.78134 A17 1.41959 0.00001 0.00000 0.00036 0.00036 1.41994 A18 1.57243 0.00000 0.00000 -0.00034 -0.00034 1.57209 A19 1.56379 0.00000 0.00000 0.00022 0.00022 1.56401 A20 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A21 2.04340 0.00000 0.00000 -0.00043 -0.00043 2.04297 A22 1.72097 0.00000 0.00000 0.00016 0.00016 1.72113 A23 1.99328 0.00000 0.00000 -0.00004 -0.00004 1.99325 A24 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A25 2.11009 0.00000 0.00000 0.00004 0.00004 2.11013 A26 1.91781 0.00000 0.00000 0.00008 0.00008 1.91790 A27 1.56351 0.00001 0.00000 0.00050 0.00050 1.56401 A28 1.57183 0.00000 0.00000 0.00026 0.00026 1.57208 A29 1.72109 0.00000 0.00000 0.00004 0.00004 1.72113 A30 1.28187 0.00000 0.00000 0.00048 0.00048 1.28235 A31 2.04267 0.00000 0.00000 0.00029 0.00029 2.04296 A32 2.11027 0.00000 0.00000 -0.00014 -0.00014 2.11013 A33 2.10582 -0.00001 0.00000 -0.00008 -0.00008 2.10574 A34 1.99336 0.00000 0.00000 -0.00011 -0.00011 1.99325 D1 2.73965 0.00000 0.00000 -0.00012 -0.00012 2.73953 D2 0.01245 0.00000 0.00000 -0.00026 -0.00026 0.01219 D3 -1.91817 -0.00001 0.00000 -0.00054 -0.00054 -1.91871 D4 -0.58430 0.00000 0.00000 0.00005 0.00005 -0.58425 D5 2.97168 0.00001 0.00000 -0.00009 -0.00009 2.97159 D6 1.04106 -0.00001 0.00000 -0.00037 -0.00037 1.04069 D7 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D8 2.96244 0.00001 0.00000 0.00018 0.00018 2.96261 D9 -2.96259 0.00000 0.00000 -0.00003 -0.00003 -2.96261 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 2.14271 -0.00001 0.00000 -0.00057 -0.00057 2.14214 D12 -1.38447 -0.00001 0.00000 -0.00046 -0.00046 -1.38493 D13 1.23533 0.00000 0.00000 0.00017 0.00017 1.23549 D14 -3.05458 0.00000 0.00000 0.00013 0.00013 -3.05445 D15 -0.90909 0.00000 0.00000 0.00027 0.00027 -0.90882 D16 -0.94371 0.00000 0.00000 0.00017 0.00017 -0.94354 D17 1.04957 0.00000 0.00000 0.00014 0.00014 1.04971 D18 -3.08813 0.00001 0.00000 0.00027 0.00027 -3.08785 D19 0.58397 -0.00001 0.00000 0.00028 0.00028 0.58425 D20 -2.97113 -0.00001 0.00000 -0.00046 -0.00046 -2.97159 D21 -1.04044 0.00000 0.00000 -0.00025 -0.00025 -1.04069 D22 -2.73987 0.00000 0.00000 0.00034 0.00034 -2.73953 D23 -0.01179 -0.00001 0.00000 -0.00040 -0.00040 -0.01219 D24 1.91891 0.00000 0.00000 -0.00019 -0.00019 1.91872 D25 0.90875 -0.00001 0.00000 0.00007 0.00007 0.90882 D26 3.05430 -0.00001 0.00000 0.00015 0.00015 3.05444 D27 -1.23552 0.00000 0.00000 0.00003 0.00003 -1.23549 D28 3.08787 -0.00001 0.00000 -0.00002 -0.00002 3.08785 D29 -1.04977 0.00000 0.00000 0.00006 0.00006 -1.04971 D30 0.94360 0.00000 0.00000 -0.00006 -0.00006 0.94354 D31 2.15275 0.00000 0.00000 0.00029 0.00029 2.15304 D32 0.00016 0.00000 0.00000 -0.00016 -0.00016 0.00000 D33 -0.45659 0.00000 0.00000 -0.00019 -0.00019 -0.45678 D34 -1.77965 -0.00001 0.00000 -0.00078 -0.00078 -1.78043 D35 1.78828 0.00000 0.00000 0.00018 0.00018 1.78847 D36 0.45694 0.00000 0.00000 -0.00016 -0.00016 0.45678 D37 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D38 -1.32287 -0.00001 0.00000 -0.00078 -0.00078 -1.32365 D39 2.24506 0.00000 0.00000 0.00019 0.00019 2.24525 D40 -1.78872 0.00000 0.00000 0.00025 0.00025 -1.78847 D41 -2.24547 0.00000 0.00000 0.00023 0.00023 -2.24525 D42 2.71465 -0.00001 0.00000 -0.00036 -0.00036 2.71429 D43 -0.00060 0.00000 0.00000 0.00060 0.00060 0.00000 D44 1.78030 0.00000 0.00000 0.00013 0.00013 1.78043 D45 1.32355 0.00000 0.00000 0.00010 0.00010 1.32365 D46 0.00049 0.00000 0.00000 -0.00048 -0.00048 0.00000 D47 -2.71477 0.00001 0.00000 0.00048 0.00048 -2.71429 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001075 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-5.013144D-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) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4112 -DE/DX = 0.0 ! ! R4 R(3,7) 1.0856 -DE/DX = 0.0 ! ! R5 R(3,8) 1.0819 -DE/DX = 0.0 ! ! R6 R(3,11) 2.1142 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3797 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(6,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(6,14) 2.1153 -DE/DX = 0.0 ! ! R12 R(7,11) 2.3326 -DE/DX = 0.0 ! ! R13 R(7,13) 2.275 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3329 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0834 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.1452 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.3418 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.7074 -DE/DX = 0.0 ! ! A4 A(1,3,7) 121.759 -DE/DX = 0.0 ! ! A5 A(1,3,8) 120.9616 -DE/DX = 0.0 ! ! A6 A(1,3,11) 99.937 -DE/DX = 0.0 ! ! A7 A(7,3,8) 113.367 -DE/DX = 0.0 ! ! A8 A(8,3,11) 102.0419 -DE/DX = 0.0 ! ! A9 A(1,4,5) 118.3403 -DE/DX = 0.0 ! ! A10 A(1,4,6) 120.7086 -DE/DX = 0.0 ! ! A11 A(5,4,6) 120.1465 -DE/DX = 0.0 ! ! A12 A(4,6,9) 121.7681 -DE/DX = 0.0 ! ! A13 A(4,6,10) 120.9688 -DE/DX = 0.0 ! ! A14 A(4,6,14) 99.9171 -DE/DX = 0.0 ! ! A15 A(9,6,10) 113.3679 -DE/DX = 0.0 ! ! A16 A(10,6,14) 102.0546 -DE/DX = 0.0 ! ! A17 A(3,7,13) 81.3362 -DE/DX = 0.0 ! ! A18 A(3,11,12) 90.0934 -DE/DX = 0.0 ! ! A19 A(3,11,13) 89.5983 -DE/DX = 0.0 ! ! A20 A(3,11,14) 109.888 -DE/DX = 0.0 ! ! A21 A(7,11,12) 117.0782 -DE/DX = 0.0 ! ! A22 A(7,11,14) 98.6044 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2068 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6475 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.8991 -DE/DX = 0.0 ! ! A26 A(6,14,11) 109.8826 -DE/DX = 0.0 ! ! A27 A(6,14,15) 89.5825 -DE/DX = 0.0 ! ! A28 A(6,14,16) 90.0589 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6112 -DE/DX = 0.0 ! ! A30 A(9,14,15) 73.4456 -DE/DX = 0.0 ! ! A31 A(9,14,16) 117.0363 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9097 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.6548 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2112 -DE/DX = 0.0 ! ! D1 D(2,1,3,7) 156.9704 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 0.7131 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -109.9031 -DE/DX = 0.0 ! ! D4 D(4,1,3,7) -33.4779 -DE/DX = 0.0 ! ! D5 D(4,1,3,8) 170.2648 -DE/DX = 0.0 ! ! D6 D(4,1,3,11) 59.6486 -DE/DX = 0.0 ! ! D7 D(2,1,4,5) -0.0075 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 169.7352 -DE/DX = 0.0 ! ! D9 D(3,1,4,5) -169.7437 -DE/DX = 0.0 ! ! D10 D(3,1,4,6) -0.001 -DE/DX = 0.0 ! ! D11 D(1,3,7,13) 122.7684 -DE/DX = 0.0 ! ! D12 D(8,3,7,13) -79.3244 -DE/DX = 0.0 ! ! D13 D(1,3,11,12) 70.7789 -DE/DX = 0.0 ! ! D14 D(1,3,11,13) -175.0144 -DE/DX = 0.0 ! ! D15 D(1,3,11,14) -52.087 -DE/DX = 0.0 ! ! D16 D(8,3,11,12) -54.0706 -DE/DX = 0.0 ! ! D17 D(8,3,11,13) 60.1361 -DE/DX = 0.0 ! ! D18 D(8,3,11,14) -176.9366 -DE/DX = 0.0 ! ! D19 D(1,4,6,9) 33.4591 -DE/DX = 0.0 ! ! D20 D(1,4,6,10) -170.2335 -DE/DX = 0.0 ! ! D21 D(1,4,6,14) -59.6127 -DE/DX = 0.0 ! ! D22 D(5,4,6,9) -156.9828 -DE/DX = 0.0 ! ! D23 D(5,4,6,10) -0.6754 -DE/DX = 0.0 ! ! D24 D(5,4,6,14) 109.9454 -DE/DX = 0.0 ! ! D25 D(4,6,14,11) 52.0674 -DE/DX = 0.0 ! ! D26 D(4,6,14,15) 174.9983 -DE/DX = 0.0 ! ! D27 D(4,6,14,16) -70.7903 -DE/DX = 0.0 ! ! D28 D(10,6,14,11) 176.9218 -DE/DX = 0.0 ! ! D29 D(10,6,14,15) -60.1474 -DE/DX = 0.0 ! ! D30 D(10,6,14,16) 54.064 -DE/DX = 0.0 ! ! D31 D(3,7,11,13) 123.3436 -DE/DX = 0.0 ! ! D32 D(3,11,14,6) 0.0093 -DE/DX = 0.0 ! ! D33 D(3,11,14,9) -26.1605 -DE/DX = 0.0 ! ! D34 D(3,11,14,15) -101.9664 -DE/DX = 0.0 ! ! D35 D(3,11,14,16) 102.4611 -DE/DX = 0.0 ! ! D36 D(7,11,14,6) 26.1806 -DE/DX = 0.0 ! ! D37 D(7,11,14,9) 0.0108 -DE/DX = 0.0 ! ! D38 D(7,11,14,15) -75.795 -DE/DX = 0.0 ! ! D39 D(7,11,14,16) 128.6324 -DE/DX = 0.0 ! ! D40 D(12,11,14,6) -102.4863 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) -128.6561 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.5381 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0344 -DE/DX = 0.0 ! ! D44 D(13,11,14,6) 102.0035 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) 75.8337 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0278 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5447 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-133|Freq|RPM6|ZDO|C6H10|YHW14|31-Jan-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-4.2950643376,0.7110002252,-0.0052637928|H,-3.72 62411003,0.1835784586,-0.7705159608|C,-5.1788188257,0.0217296036,0.799 5457143|C,-4.2710791503,2.1219803762,-0.0059751638|H,-3.6845569997,2.6 289716159,-0.7716924429|C,-5.1308313267,2.8416805692,0.7980485939|H,-5 .4772381279,0.3975178112,1.7733171634|H,-5.3119213818,-1.0466470939,0. 6926650061|H,-5.4421797983,2.4772649888,1.7720600199|H,-5.2279889474,3 .9137601274,0.6898375661|C,-7.0103976872,0.7710148968,0.0555036063|H,- 6.866252335,0.2157742983,-0.8635067249|H,-7.5385740376,0.2240899602,0. 8264839037|C,-6.9874588325,2.1525810657,0.0547098601|H,-7.4967152653,2 .7177628967,0.8251833428|H,-6.8244404868,2.7017659201,-0.8647426913||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=2.650e-010|RMSF=1. 554e-005|ZeroPoint=0.1292319|Thermal=0.1356495|Dipole=-0.2084826,0.003 2265,0.0604762|DipoleDeriv=-0.2884807,0.1431805,-0.058057,-0.0801544,- 0.1178398,-0.0718913,0.0781303,0.0368307,-0.177788,0.1811386,-0.059895 4,-0.0160171,-0.0742698,0.1143961,0.0417331,-0.0586875,0.0486345,0.167 4096,-0.0157425,0.0231836,0.0332407,-0.0216482,-0.3493731,-0.0166398,0 .02035,0.0219584,-0.2934752,-0.289001,-0.1373105,-0.0551753,0.0863084, -0.1154852,0.0737914,0.0763878,-0.0393891,-0.1776191,0.1854676,0.05742 04,-0.01753,0.0716991,0.1097896,-0.0411173,-0.0602578,-0.0465633,0.167 4802,-0.0168837,-0.0343585,0.0337614,0.0097958,-0.3493343,0.0153677,0. 0194429,-0.0227764,-0.2937996,0.1054586,0.0204806,-0.0114581,0.0001293 ,0.0622247,0.0301748,0.0068263,-0.0756716,0.198945,0.1018437,0.0297235 ,0.0081518,-0.0084852,0.2528226,-0.0263928,0.0079062,0.0247809,0.11019 48,0.1047328,-0.0219422,-0.0124587,-0.0016583,0.0630464,-0.0296355,0.0 096155,0.0756109,0.1989862,0.1011302,-0.0246015,0.009047,0.0137961,0.2 534529,0.0260046,0.0068371,-0.0251923,0.1102006,-0.3859699,-0.1810719, 0.0495782,-0.0096215,-0.2214917,-0.0147489,-0.0692556,-0.0011361,-0.30 38383,0.1087054,-0.0054562,-0.0080438,0.0309871,0.1313586,0.0395425,0. 0935332,0.0736958,0.1671079,0.1910098,0.0210442,0.0019249,0.0543575,0. 1297215,-0.021742,-0.0773492,-0.0621715,0.1313993,-0.3797815,0.1864741 ,0.049717,0.0156342,-0.2277124,0.0131563,-0.0690927,0.0034657,-0.30388 65,0.1884354,-0.0230708,0.0026878,-0.0565814,0.1323897,0.021644,-0.075 4443,0.0646759,0.131264,0.1078358,0.0061974,-0.0093944,-0.0302528,0.13 20575,-0.039257,0.0913037,-0.0767567,0.1672697|Polar=62.6052355,0.0748 852,67.1493695,-7.0351414,0.1067809,33.711764|HyperPolar=62.1228899,-0 .7338527,7.6537244,-0.3265653,20.0434742,-0.0715071,11.9337874,5.81892 43,-0.1070139,-1.8900047|PG=C01 [X(C6H10)]|NImag=1||0.38924555,0.05420 452,0.62238027,-0.24456010,-0.02257529,0.40486879,-0.09067155,0.041852 99,0.06563607,0.09786716,0.04599270,-0.07635130,-0.06347397,-0.0534165 0,0.10554464,0.06196173,-0.06713217,-0.12572585,-0.09597832,0.07542254 ,0.14705193,-0.16999326,-0.01146460,0.11084149,-0.01076560,-0.00643852 ,0.02718482,0.19198003,-0.13890812,-0.16316981,0.12048772,0.00372268,0 .00652112,-0.00206792,0.16517416,0.50598342,0.15952714,0.10282092,-0.2 0550582,0.02493057,0.00847363,-0.02130460,-0.22348102,-0.05975415,0.46 130645,-0.07168771,-0.04962100,0.01290295,0.00154201,0.01555146,0.0042 8075,0.03399155,-0.02139646,0.00163101,0.38590372,0.04231648,-0.286444 24,-0.04763497,0.01044433,-0.03179031,-0.00732927,-0.12987610,-0.04526 875,0.03080621,-0.04648120,0.62590025,0.01446667,0.04737599,-0.0805229 4,0.00420506,-0.02199552,0.00022484,-0.03277340,0.02135629,0.00746340, -0.24369729,0.03073651,0.40487278,0.00062006,-0.01154074,0.00496129,-0 .00020571,0.00011274,-0.00095056,0.00558327,0.00027179,0.00150013,-0.0 9365803,-0.04120114,0.06779753,0.10152702,-0.01665059,-0.03083844,0.02 186971,-0.00013167,-0.00072850,0.00024352,0.00038732,-0.00305377,-0.00 039982,-0.04534313,-0.07325242,0.06114356,0.05345865,0.10175512,0.0045 4427,0.00721192,0.00019546,-0.00095823,-0.00021038,0.00001862,0.004418 86,0.00004540,0.00148224,0.06425273,0.06492301,-0.12584040,-0.09854401 ,-0.07205991,0.14718423,0.03901049,0.12692744,-0.03359215,0.00555029,- 0.00067545,0.00441428,-0.11000278,-0.00004005,0.00727555,-0.16502330,0 .01179446,0.10681782,-0.01066165,0.00705074,0.02722969,0.18149496,0.01 854204,-0.05035477,-0.02018140,-0.00056310,-0.00302141,-0.00019123,0.0 0346674,-0.00866349,-0.00320847,0.13921593,-0.16860138,-0.12430063,-0. 00311367,0.00640157,0.00111320,-0.15453329,0.51699330,0.00055459,-0.03 082859,0.00753394,0.00151182,0.00035417,0.00148082,0.00741746,0.002965 86,-0.00306578,0.15585593,-0.10824429,-0.20532016,0.02463086,-0.009344 94,-0.02130060,-0.22124410,0.06728816,0.46118888,-0.01552736,-0.011717 36,0.03010171,0.00189952,-0.00135589,0.00400976,-0.02762793,0.01720491 ,0.04138224,-0.00543792,0.01020328,0.00279545,-0.00041286,0.00012313,- 0.00037213,0.01034030,-0.00077717,-0.00050415,0.05368352,-0.00317613,0 .01188683,0.00941224,-0.00214086,-0.00063382,-0.00037720,0.01225255,-0 .05792042,-0.05697311,0.00149867,-0.00406326,-0.00026643,-0.00009136,0 .00003914,-0.00004931,-0.00388558,-0.00240522,0.00203451,-0.01627576,0 .06483042,0.01388666,-0.00787441,-0.02216456,0.00270976,0.00052950,0.0 0053013,0.05886770,-0.05994294,-0.18656263,-0.00229040,0.00674641,0.00 080928,-0.00001413,-0.00006747,-0.00011346,0.00624148,0.00042389,-0.00 051699,-0.06321706,0.06390061,0.22423141,-0.00375956,-0.02541402,0.003 63471,-0.00160715,-0.00023436,-0.00113615,-0.03686484,-0.02079654,-0.0 0292366,0.00132614,-0.00023428,0.00554055,-0.00002189,-0.00054876,-0.0 0013941,0.00116503,0.00083729,-0.00024614,0.00553281,0.00497876,0.0031 2040,0.04037978,-0.01285626,-0.02624895,0.00678397,0.00008382,0.000463 13,0.00074920,-0.02376276,-0.21975846,-0.01939675,-0.00222982,-0.00084 104,-0.00016822,0.00003991,-0.00018070,0.00011011,-0.00033573,0.000281 13,0.00019310,-0.00032783,-0.01321677,-0.00818160,0.03404164,0.2643060 9,0.00694057,0.01800856,0.00108362,-0.00067947,0.00084451,-0.00067771, -0.00218280,-0.02139950,-0.03780805,0.00262669,0.00114786,0.00158082,- 0.00005230,0.00017144,-0.00013024,0.00074823,0.00027187,0.00000704,0.0 0109547,-0.02080292,-0.00394269,-0.00567530,0.01838067,0.04046968,-0.0 0583521,-0.01014136,0.00281359,-0.00041357,-0.00010819,-0.00037043,0.0 1049041,0.00034038,-0.00057026,-0.01499311,0.01266246,0.02975238,0.002 01706,0.00126971,0.00402130,-0.02871855,-0.01817145,0.04335674,-0.0007 3961,0.00053600,-0.00063691,0.00003953,0.00007006,0.00005743,0.0548273 9,-0.00144320,-0.00367747,0.00017760,0.00010672,0.00003980,0.00006147, 0.00345844,-0.00255222,-0.00201440,0.00410786,0.01135131,-0.01046344,0 .00205443,-0.00075014,0.00024287,-0.01320421,-0.05676480,0.05539798,-0 .00047706,0.00102706,0.00064015,0.00008629,0.00012331,0.00020259,0.016 57012,0.06358692,-0.00251828,-0.00666239,0.00081552,-0.00001215,0.0000 6775,-0.00011353,0.00622609,-0.00063216,-0.00051171,0.01414749,0.00736 732,-0.02215699,0.00269018,-0.00062004,0.00053291,0.06092446,0.0577763 4,-0.18666551,-0.00065769,-0.00061941,-0.00002799,-0.00016290,-0.00023 208,-0.00015194,-0.06544472,-0.06154932,0.22431727,0.00141318,0.000175 29,0.00554040,-0.00000423,0.00054257,-0.00014348,0.00113506,-0.0008670 0,-0.00025046,-0.00248297,0.02460141,0.00336774,-0.00160008,0.00030345 ,-0.00116181,-0.03560734,0.01460858,-0.00229212,0.00003529,-0.00008342 ,-0.00015397,-0.00007889,0.00018307,-0.00002382,0.00535811,-0.00560857 ,0.00340749,0.03832424,0.00215980,-0.00091844,-0.00001793,-0.00004612, -0.00019792,-0.00010514,0.00030242,0.00029883,-0.00018437,0.01206689,- 0.02755393,-0.00687281,-0.00001476,0.00045413,-0.00071171,0.01756161,- 0.22101073,0.01971221,-0.00006641,0.00012855,0.00023755,-0.00018694,-0 .00018904,-0.00019517,-0.00029680,-0.01300738,0.00808497,-0.02646834,0 .26630475,0.00258723,-0.00122637,0.00158087,-0.00005798,-0.00016949,-0 .00013024,0.00073143,-0.00029782,0.00000865,0.00632324,-0.01821083,0.0 0110891,-0.00070814,-0.00082177,-0.00067666,-0.00150254,0.02169191,-0. 03785396,0.00005112,-0.00020487,-0.00015148,-0.00001698,0.00019601,0.0 0005184,0.00180015,0.02076344,-0.00397423,-0.00626758,-0.01846400,0.04 050873,-0.05149304,-0.07111327,0.03110624,-0.00230739,0.00005591,-0.00 220229,0.10306784,-0.01330961,0.00209698,-0.02922641,0.06182030,0.0235 8695,-0.00162346,0.00004868,-0.00198067,0.06931590,-0.00737287,-0.0040 6665,-0.01579156,0.00430766,-0.01483545,-0.00379604,0.00382676,-0.0016 8741,-0.00728370,-0.00255560,-0.00442681,-0.00168715,-0.00027115,-0.00 086335,0.12713031,0.04147150,0.08446980,-0.03661935,0.00287683,-0.0003 9278,0.00294931,-0.12391539,-0.00218693,-0.00127791,0.02819877,-0.0836 3979,-0.03184216,0.00302925,0.00048784,0.00219231,-0.11130419,-0.00658 619,-0.00073970,0.01209907,-0.00237402,0.00936420,0.00735984,-0.005007 06,0.00355694,0.00907698,0.00225626,0.00559059,0.00154809,0.00026580,0 .00108755,0.13744314,0.61629269,-0.01368829,-0.02670683,0.01357577,-0. 00090764,-0.00000641,-0.00124025,0.04063304,-0.00482291,-0.00946662,-0 .00746281,0.02568516,0.01002216,-0.00090160,-0.00010829,-0.00076761,0. 02717022,-0.00336814,-0.00105944,-0.01160227,0.00281343,-0.01075206,-0 .00094307,0.00108864,-0.00003703,-0.00334841,-0.00127404,-0.00221714,- 0.00075404,-0.00008700,-0.00050092,-0.12017664,0.04868722,0.38214444,0 .00144901,0.00735138,-0.00453851,0.00009211,-0.00001384,0.00014670,-0. 01865787,0.00158516,-0.00843601,0.00268145,-0.00749008,-0.00271787,0.0 0020545,0.00002850,0.00013070,-0.00945342,-0.00006401,0.00012381,0.000 52817,-0.00011637,0.00035246,-0.00023450,0.00027183,-0.00053157,0.0008 6069,0.00016683,0.00046228,0.00018235,-0.00001287,0.00011898,-0.027759 93,-0.00251075,0.02600416,0.03542269,-0.00078872,-0.00083580,0.0004944 5,-0.00001779,0.00007268,0.00002498,0.00181565,0.00055974,0.00003446,0 .00005506,0.00104457,0.00033035,-0.00013104,-0.00005715,0.00002870,0.0 0133256,-0.00042296,0.00002583,-0.00004849,-0.00000925,-0.00020182,0.0 0059927,0.00001794,0.00058653,-0.00008985,-0.00004821,-0.00008374,-0.0 0012459,-0.00003669,-0.00011476,0.00969526,-0.08007297,-0.08036334,-0. 01447472,0.11043256,0.00073172,0.00380802,-0.00178370,0.00011274,0.000 06809,0.00026348,-0.01305554,0.00099434,-0.00618480,0.00194826,-0.0034 5797,-0.00163938,-0.00001527,-0.00007614,0.00029072,-0.00381495,-0.000 00030,0.00027367,0.00033940,-0.00018861,-0.00012279,-0.00029354,0.0005 5421,-0.00010806,0.00039348,0.00007382,0.00018143,-0.00003148,-0.00003 579,-0.00004499,0.02858203,-0.08850802,-0.17186285,-0.02645959,0.10049 103,0.20062542,0.00357031,0.00827714,-0.00374571,0.00028539,0.00002373 ,0.00042128,-0.02636327,0.00176948,0.00094796,0.00276418,-0.00829282,- 0.00303364,0.00025010,0.00001229,0.00028754,-0.00958966,0.00012694,0.0 0027732,-0.00066695,-0.00031759,-0.00036006,-0.00069386,0.00061475,0.0 0005135,0.00081068,0.00013749,0.00047158,0.00015625,-0.00004107,0.0000 9047,-0.06859173,-0.06188889,0.07200969,0.00147030,-0.00179419,0.00785 507,0.08652184,-0.00063220,-0.00102881,0.00052699,-0.00005064,0.000016 76,-0.00003789,0.00187320,0.00052667,0.00020459,0.00007896,0.00115824, 0.00025093,-0.00012584,-0.00006655,0.00004022,0.00134098,-0.00044820,0 .00002179,-0.00001554,0.00038655,-0.00024376,0.00075628,0.00000762,0.0 0007056,-0.00015814,-0.00009420,-0.00005965,-0.00013908,-0.00002148,-0 .00011385,-0.04739441,-0.07864380,0.06444661,0.00310899,0.00600430,-0. 00609152,0.05765407,0.10821576,0.00148957,0.00259499,-0.00143786,0.000 14820,-0.00000866,0.00014086,-0.00420342,0.00040996,0.00115889,0.00018 740,-0.00308851,-0.00087103,0.00024833,0.00010125,-0.00004627,-0.00392 720,0.00007368,-0.00022487,-0.00074044,0.00002315,0.00051270,-0.000146 53,-0.00020488,0.00003958,0.00021910,-0.00001072,0.00030068,0.00017147 ,0.00001677,0.00016975,0.06939800,0.06185367,-0.13167181,0.01236834,0. 00643517,-0.01982024,-0.08197087,-0.08254879,0.14998050,-0.03231590,-0 .06343209,0.02468410,-0.00172399,0.00002404,-0.00205333,0.07316433,0.0 0469801,-0.00402292,-0.05022801,0.07559024,0.03218390,-0.00239782,0.00 001110,-0.00229584,0.10730883,0.00961002,0.00208525,-0.00748532,0.0028 7839,-0.00460897,-0.00173713,0.00034049,-0.00090513,-0.01630117,-0.003 84873,-0.01511506,-0.00413958,-0.00383421,-0.00178311,-0.11030749,0.07 523418,-0.01547571,0.01191010,0.00408325,0.00378080,0.00864321,-0.0160 5804,0.00628905,0.11862504,-0.02996950,-0.08055619,0.03114109,-0.00295 818,0.00058889,-0.00212639,0.10879281,-0.01051345,0.00093063,-0.036910 77,0.08338505,0.03546118,-0.00280702,-0.00029773,-0.00287123,0.1201246 1,-0.00665672,0.00115622,-0.00875625,0.00246305,-0.00544314,-0.0014952 3,0.00031032,-0.00106690,-0.01163900,-0.00185014,-0.00887326,-0.007351 24,-0.00461609,-0.00347367,-0.08427378,-0.37923901,-0.02975548,0.01228 186,-0.03323574,-0.00778482,0.00357368,-0.03262626,0.01437401,-0.12084 574,0.62490958,-0.00828248,-0.02528511,0.01000458,-0.00089293,0.000137 29,-0.00076434,0.02712314,0.00246901,-0.00105482,-0.01270729,0.0270335 2,0.01348105,-0.00090117,0.00003650,-0.00123408,0.04052912,0.00344377, -0.00946633,-0.00329280,0.00138214,-0.00221107,-0.00075216,0.00011285, -0.00050129,-0.01165128,-0.00242735,-0.01071850,-0.00095675,-0.0010426 5,-0.00002780,-0.01437422,0.03055179,-0.07584621,0.00232534,-0.0273265 4,-0.00113626,0.00695675,0.02330909,0.00080536,-0.12156574,-0.04484549 ,0.38227628,0.00303923,0.00822170,-0.00304809,0.00025335,-0.00002277,0 .00028598,-0.00963221,0.00018297,0.00027205,0.00330127,-0.00842041,-0. 00374739,0.00028525,-0.00003259,0.00042168,-0.02639337,-0.00086391,0.0 0094641,0.00080984,-0.00016743,0.00047290,0.00016339,0.00003451,0.0000 9494,-0.00065526,0.00035033,-0.00035257,-0.00073827,-0.00058887,0.0000 4868,0.00902149,-0.00495234,0.00618704,0.00396176,-0.00063754,0.001222 94,-0.00252995,0.00033216,-0.00148871,-0.06492792,0.06147476,0.0697136 6,0.08260548,-0.00014343,0.00088720,-0.00015024,0.00011548,-0.00007039 ,-0.00005017,-0.00103643,-0.00041023,-0.00003101,0.00048848,-0.0007690 7,-0.00040165,0.00004165,0.00001611,0.00002383,-0.00097278,0.00061309, -0.00023461,0.00012789,-0.00009390,0.00004406,0.00013342,-0.00002722,0 .00011125,0.00004847,0.00037425,0.00025571,-0.00073032,0.00005335,-0.0 0007260,0.01466626,-0.03303334,-0.02349282,0.00034079,-0.00299418,0.00 009375,-0.00026174,-0.00039006,-0.00030437,0.04699204,-0.08245124,-0.0 6690912,-0.05686806,0.11225282,0.00028819,0.00307576,-0.00087223,0.000 24484,-0.00010988,-0.00004678,-0.00392510,0.00005726,-0.00022626,0.001 39978,-0.00264006,-0.00143312,0.00014782,0.00000369,0.00014039,-0.0042 0450,-0.00026865,0.00115764,0.00021854,0.00000384,0.00030003,0.0001713 9,-0.00002238,0.00017024,-0.00074011,0.00000076,0.00051294,-0.00013971 ,0.00021000,0.00003818,0.00579063,-0.01452886,0.00085000,0.00194605,-0 .00034470,0.00046374,-0.00147668,0.00035491,0.00049957,0.06721770,-0.0 6423642,-0.13158129,-0.07908740,0.08531870,0.14984693,0.00293014,0.007 42045,-0.00273397,0.00020880,-0.00003749,0.00012948,-0.00949088,0.0003 6894,0.00011976,0.00122188,-0.00742323,-0.00454045,0.00009272,0.000013 03,0.00014553,-0.01872191,-0.00094924,-0.00840801,0.00085691,-0.000196 75,0.00046443,0.00018828,0.00000526,0.00012374,0.00053313,0.00009816,0 .00035947,-0.00026489,-0.00026294,-0.00055096,0.01132499,-0.01375772,0 .00325243,-0.00265667,0.00052598,-0.00129485,0.00396327,-0.00057054,0. 00195767,-0.02809484,0.00075088,0.02872490,0.00143602,-0.00294196,0.01 214852,0.03647471,-0.00011731,0.00079970,-0.00024093,0.00012224,-0.000 06043,-0.00003298,-0.00103213,-0.00039126,-0.00002945,0.00071925,-0.00 061609,-0.00034323,0.00001707,0.00007143,-0.00002978,-0.00117982,0.000 64778,0.00024066,0.00005970,-0.00004463,0.00006822,0.00011736,-0.00004 089,0.00011091,0.00003043,-0.00001393,0.00019002,-0.00059008,0.0000457 8,-0.00056815,-0.00557250,-0.03259747,0.02726456,-0.00045247,-0.000418 66,0.00005960,0.00040671,-0.00299620,0.00028356,-0.01144279,-0.0796145 3,0.07936022,0.00195738,0.00604295,-0.00687428,0.01695680,0.10918664,0 .00206784,0.00338838,-0.00164447,-0.00001293,0.00007723,0.00029136,-0. 00381761,0.00013108,0.00027208,0.00059883,-0.00383337,-0.00177808,0.00 011043,-0.00007168,0.00026350,-0.01306024,-0.00056369,-0.00616772,0.00 039112,-0.00008675,0.00018171,-0.00003004,0.00003651,-0.00004510,0.000 34617,0.00017731,-0.00012365,-0.00031068,-0.00054433,-0.00010594,0.004 05129,0.00768426,-0.00117074,-0.00129635,-0.00001492,0.00060429,0.0012 1936,-0.00013061,0.00046405,0.03158359,0.08741189,-0.17202558,0.008059 31,0.00579961,-0.01982012,-0.02989884,-0.09946063,0.20080408||0.000018 16,-0.00002630,-0.00001800,-0.00000368,0.00000171,-0.00000458,-0.00004 520,0.00000211,0.00001038,0.00000851,0.00004661,0.00000558,0.00000108, -0.00000085,-0.00000086,-0.00000637,-0.00000880,-0.00000648,-0.0000071 4,0.00000692,0.00000166,-0.00001552,0.00000234,-0.00000285,-0.00000309 ,-0.00000363,0.00000059,-0.00001406,-0.00000609,-0.00000159,0.00002811 ,-0.00004557,0.00000129,0.00000324,-0.00000303,-0.00000496,0.00001664, -0.00000532,0.00001373,-0.00000486,0.00003454,-0.00000046,0.00001566,0 .00000380,0.00000669,0.00000852,0.00000158,-0.00000013|||@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 31 15:14:17 2017.