Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4960. 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-Oct-2017 ****************************************** %chk=H:\Year 3\Transition state labs\Exercise 1\tsoptpm6.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 -2.78788 -0.18182 0. H -3.10818 0.28476 0.92587 H -3.08292 -1.22008 -0.07957 C -1.85721 0.36351 -0.81854 H -1.38855 -0.22548 -1.60721 C -1.59402 1.78455 -0.82671 H -0.94581 2.15662 -1.62096 C -2.25849 2.63646 -0.01375 H -2.17441 3.71001 -0.11218 H -2.74218 2.32775 0.90584 C -4.56688 0.85784 -0.77294 H -5.10549 0.36265 0.02553 H -4.44258 0.25339 -1.66351 C -4.35106 2.19238 -0.77737 H -4.02235 2.72173 -1.66218 H -4.67934 2.83676 0.02689 Add virtual bond connecting atoms C11 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H2 Dist= 4.37D+00. Add virtual bond connecting atoms H12 and H2 Dist= 4.14D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.29D+00. Add virtual bond connecting atoms C14 and H10 Dist= 4.41D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0851 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0823 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3541 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2007 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3113 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.1922 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4452 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0906 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3521 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0813 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0839 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.2714 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.3324 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.083 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0835 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3519 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0822 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2497 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.058 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.9558 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 101.947 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 98.8025 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 86.2034 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 121.0097 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.6392 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 116.6695 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 116.6024 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.7781 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.9977 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 122.1811 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 123.3634 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 97.3207 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.2459 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 103.5993 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 85.8182 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 86.1238 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.7825 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 113.1668 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 98.4192 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.0783 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.2207 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.9864 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.8147 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 84.2269 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 85.0178 calculate D2E/DX2 analytically ! ! A29 A(10,14,11) 99.5004 calculate D2E/DX2 analytically ! ! A30 A(10,14,15) 110.6177 calculate D2E/DX2 analytically ! ! A31 A(10,14,16) 68.7867 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.2783 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.4957 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.126 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -76.2223 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 118.5543 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 165.4802 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -24.2971 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 1.5134 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 171.7361 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) -108.5758 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) 61.6468 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 58.8375 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -55.6796 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,14) -178.3538 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) -175.6981 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) 69.7847 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) -52.8895 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,12) 121.6751 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -170.697 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.3438 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0709 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 170.9698 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -170.8724 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 22.5501 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -59.7147 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -0.2212 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -166.7987 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 110.9365 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 51.1959 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -71.0874 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 174.0022 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 176.8959 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 54.6126 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -60.2978 calculate D2E/DX2 analytically ! ! D32 D(8,10,14,16) -123.4761 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,8) 0.8337 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,10) -25.2323 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,15) 96.6377 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,16) -96.0618 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,8) 26.937 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,10) 0.871 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,15) 122.7409 calculate D2E/DX2 analytically ! ! D40 D(2,11,14,16) -69.9585 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,8) 98.5969 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,10) 72.531 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,15) -165.5991 calculate D2E/DX2 analytically ! ! D44 D(12,11,14,16) 1.7015 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,8) -97.2103 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,10) -123.2762 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,15) -1.4063 calculate D2E/DX2 analytically ! ! D48 D(13,11,14,16) 165.8943 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 -2.787879 -0.181818 0.000000 2 1 0 -3.108181 0.284759 0.925872 3 1 0 -3.082920 -1.220083 -0.079570 4 6 0 -1.857210 0.363511 -0.818542 5 1 0 -1.388550 -0.225481 -1.607207 6 6 0 -1.594023 1.784549 -0.826709 7 1 0 -0.945808 2.156621 -1.620964 8 6 0 -2.258485 2.636460 -0.013752 9 1 0 -2.174412 3.710010 -0.112181 10 1 0 -2.742178 2.327752 0.905836 11 6 0 -4.566880 0.857837 -0.772945 12 1 0 -5.105494 0.362655 0.025528 13 1 0 -4.442583 0.253385 -1.663510 14 6 0 -4.351055 2.192383 -0.777371 15 1 0 -4.022348 2.721725 -1.662178 16 1 0 -4.679336 2.836762 0.026892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085139 0.000000 3 H 1.082301 1.810001 0.000000 4 C 1.354083 2.148048 2.134530 0.000000 5 H 2.131465 3.103863 2.488735 1.090205 0.000000 6 C 2.444451 2.759272 3.435527 1.445228 2.166015 7 H 3.389550 3.829634 4.283139 2.165590 2.422937 8 C 2.867601 2.671211 3.944230 2.444382 3.389188 9 H 3.941478 3.698894 5.013209 3.434911 4.282613 10 H 2.668439 2.075615 3.697873 2.759508 3.829712 11 C 2.200721 2.311320 2.645876 2.754768 3.459965 12 H 2.380849 2.192247 2.570391 3.356159 4.102122 13 H 2.386360 2.913162 2.555124 2.722178 3.091860 14 C 2.946974 2.843379 3.706753 3.092852 3.912945 15 H 3.566134 3.670491 4.350290 3.310697 3.952966 16 H 3.562325 3.128804 4.360948 3.846573 4.782979 6 7 8 9 10 6 C 0.000000 7 H 1.090625 0.000000 8 C 1.352095 2.129906 0.000000 9 H 2.134197 2.489761 1.081326 0.000000 10 H 2.148264 3.104987 1.083928 1.808136 0.000000 11 C 3.114412 3.939307 3.011405 3.780926 2.882445 12 H 3.883107 4.819983 3.643788 4.451403 3.197157 13 H 3.340508 3.981401 3.629191 4.415821 3.714285 14 C 2.787470 3.508366 2.271380 2.735588 2.332380 15 H 2.733691 3.128280 2.415738 2.606542 2.896333 16 H 3.369709 4.137300 2.429463 2.656416 2.187285 11 12 13 14 15 11 C 0.000000 12 H 1.082991 0.000000 13 H 1.083476 1.817757 0.000000 14 C 1.351892 2.135821 2.133854 0.000000 15 H 2.135727 3.096251 2.503857 1.082190 0.000000 16 H 2.137412 2.510542 3.096344 1.081587 1.815991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172665 1.467158 0.524291 2 1 0 0.147637 1.000581 1.450163 3 1 0 0.122377 2.505423 0.444721 4 6 0 -1.103333 0.921829 -0.294251 5 1 0 -1.571994 1.510821 -1.082916 6 6 0 -1.366520 -0.499209 -0.302418 7 1 0 -2.014735 -0.871281 -1.096673 8 6 0 -0.702058 -1.351120 0.510540 9 1 0 -0.786132 -2.424670 0.412110 10 1 0 -0.218366 -1.042412 1.430127 11 6 0 1.606336 0.427503 -0.248654 12 1 0 2.144950 0.922685 0.549819 13 1 0 1.482039 1.031955 -1.139219 14 6 0 1.390512 -0.907043 -0.253080 15 1 0 1.061805 -1.436385 -1.137887 16 1 0 1.718792 -1.551422 0.551183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3224115 3.7165532 2.3773007 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 143.3777902246 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=895192. 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) = 0.105921325145 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0050 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.62D-02 Max=1.13D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.43D-03 Max=2.84D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.13D-04 Max=4.51D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.86D-05 Max=6.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.16D-05 Max=1.09D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.31D-06 Max=1.70D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.29D-07 Max=2.99D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=5.69D-08 Max=4.71D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=1.06D-08 Max=9.31D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.49D-09 Max=7.21D-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 -- -1.05774 -0.95945 -0.93429 -0.80532 -0.75250 Alpha occ. eigenvalues -- -0.66160 -0.62067 -0.58857 -0.53813 -0.51611 Alpha occ. eigenvalues -- -0.50853 -0.46059 -0.45355 -0.43910 -0.42921 Alpha occ. eigenvalues -- -0.34078 -0.33305 Alpha virt. eigenvalues -- 0.01596 0.04020 0.09084 0.17497 0.19497 Alpha virt. eigenvalues -- 0.20981 0.21596 0.21711 0.21994 0.22112 Alpha virt. eigenvalues -- 0.22900 0.23577 0.23758 0.23847 0.24651 Alpha virt. eigenvalues -- 0.24676 0.24894 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281493 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846742 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861499 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.143506 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862752 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.133217 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.863471 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.291848 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860667 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846404 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.284649 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861444 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854641 0.000000 0.000000 0.000000 14 C 0.000000 4.291963 0.000000 0.000000 15 H 0.000000 0.000000 0.854120 0.000000 16 H 0.000000 0.000000 0.000000 0.861584 Mulliken charges: 1 1 C -0.281493 2 H 0.153258 3 H 0.138501 4 C -0.143506 5 H 0.137248 6 C -0.133217 7 H 0.136529 8 C -0.291848 9 H 0.139333 10 H 0.153596 11 C -0.284649 12 H 0.138556 13 H 0.145359 14 C -0.291963 15 H 0.145880 16 H 0.138416 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010266 4 C -0.006258 6 C 0.003311 8 C 0.001081 11 C -0.000734 14 C -0.007667 APT charges: 1 1 C -0.281493 2 H 0.153258 3 H 0.138501 4 C -0.143506 5 H 0.137248 6 C -0.133217 7 H 0.136529 8 C -0.291848 9 H 0.139333 10 H 0.153596 11 C -0.284649 12 H 0.138556 13 H 0.145359 14 C -0.291963 15 H 0.145880 16 H 0.138416 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010266 4 C -0.006258 6 C 0.003311 8 C 0.001081 11 C -0.000734 14 C -0.007667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2667 Y= 0.0013 Z= 0.1209 Tot= 0.2928 N-N= 1.433777902246D+02 E-N=-2.447261312494D+02 KE=-2.101918932229D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 37.179 2.877 55.663 13.024 -2.414 26.303 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 0.019377346 -0.011372817 0.008402989 2 1 0.000029675 0.000028390 0.000015354 3 1 0.000011593 0.000011143 -0.000001635 4 6 -0.000008471 0.000000327 0.000020823 5 1 -0.000005708 0.000003563 -0.000005237 6 6 -0.000005964 0.000001280 -0.000019827 7 1 0.000003023 -0.000004167 0.000011454 8 6 0.018474767 0.003936590 0.006713078 9 1 0.000006746 -0.000002603 0.000023390 10 1 -0.000020259 -0.000008227 0.000005693 11 6 -0.019380486 0.011345244 -0.008440371 12 1 -0.000018191 -0.000008426 -0.000003065 13 1 -0.000001674 0.000003173 0.000010782 14 6 -0.018459521 -0.003938567 -0.006722115 15 1 -0.000002775 -0.000009634 -0.000001593 16 1 -0.000000101 0.000014731 -0.000009718 ------------------------------------------------------------------- Cartesian Forces: Max 0.019380486 RMS 0.006380844 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017348629 RMS 0.002721926 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 --- -0.00700 0.00157 0.00581 0.00790 0.01039 Eigenvalues --- 0.01130 0.01269 0.01458 0.01512 0.01831 Eigenvalues --- 0.02107 0.02270 0.02521 0.02566 0.02947 Eigenvalues --- 0.03262 0.03722 0.04274 0.04406 0.04544 Eigenvalues --- 0.05616 0.05980 0.06383 0.07025 0.08789 Eigenvalues --- 0.10761 0.10980 0.12057 0.21865 0.22820 Eigenvalues --- 0.25009 0.26103 0.26421 0.27078 0.27235 Eigenvalues --- 0.27338 0.27672 0.27957 0.40242 0.61464 Eigenvalues --- 0.62994 0.70964 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D4 D43 1 0.49257 0.48545 -0.24125 0.23854 -0.19990 D48 D24 D3 D2 A6 1 0.19352 -0.17912 0.17696 -0.15407 0.15223 RFO step: Lambda0=1.830201014D-02 Lambda=-5.21373505D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.02847884 RMS(Int)= 0.00153542 Iteration 2 RMS(Cart)= 0.00114383 RMS(Int)= 0.00092411 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00092411 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05062 0.00001 0.00000 0.00034 0.00074 2.05135 R2 2.04525 -0.00001 0.00000 0.00172 0.00172 2.04697 R3 2.55885 0.00068 0.00000 0.01914 0.01922 2.57807 R4 4.15876 0.01735 0.00000 -0.14590 -0.14630 4.01246 R5 4.36776 0.00424 0.00000 -0.01802 -0.01801 4.34975 R6 4.14275 0.00233 0.00000 0.06205 0.06191 4.20465 R7 2.06019 0.00000 0.00000 -0.00118 -0.00118 2.05901 R8 2.73108 0.00119 0.00000 -0.02549 -0.02517 2.70592 R9 2.06098 -0.00001 0.00000 -0.00106 -0.00106 2.05992 R10 2.55509 0.00056 0.00000 0.01786 0.01811 2.57320 R11 2.04341 0.00000 0.00000 0.00104 0.00104 2.04445 R12 2.04833 -0.00052 0.00000 0.00007 0.00051 2.04884 R13 4.29229 0.01658 0.00000 -0.16229 -0.16246 4.12982 R14 4.40756 0.00334 0.00000 -0.02098 -0.02097 4.38659 R15 2.04656 -0.00128 0.00000 0.00024 0.00038 2.04693 R16 2.04747 -0.00001 0.00000 0.00162 0.00162 2.04909 R17 2.55471 -0.00121 0.00000 0.02196 0.02164 2.57634 R18 2.04504 0.00000 0.00000 0.00083 0.00083 2.04587 R19 2.04390 0.00000 0.00000 0.00037 0.00037 2.04427 A1 1.97658 0.00022 0.00000 -0.00062 -0.00178 1.97480 A2 2.14777 0.00052 0.00000 -0.00909 -0.01216 2.13560 A3 2.12853 -0.00027 0.00000 -0.01361 -0.01406 2.11447 A4 1.77931 0.00019 0.00000 -0.00840 -0.00861 1.77070 A5 1.72443 0.00335 0.00000 0.03931 0.03966 1.76409 A6 1.50453 0.00576 0.00000 -0.05375 -0.05347 1.45107 A7 2.11202 -0.00006 0.00000 -0.00597 -0.00575 2.10627 A8 2.12300 0.00013 0.00000 -0.01325 -0.01412 2.10889 A9 2.03627 0.00001 0.00000 0.01451 0.01469 2.05096 A10 2.03510 0.00011 0.00000 0.01440 0.01456 2.04965 A11 2.12543 -0.00003 0.00000 -0.01296 -0.01366 2.11177 A12 2.11181 0.00000 0.00000 -0.00578 -0.00567 2.10614 A13 2.13246 -0.00001 0.00000 -0.00929 -0.00925 2.12321 A14 2.15310 0.00028 0.00000 -0.00711 -0.01001 2.14309 A15 1.69857 0.00376 0.00000 0.04051 0.04089 1.73945 A16 1.97651 0.00019 0.00000 0.00030 -0.00005 1.97647 A17 1.80815 -0.00067 0.00000 -0.03142 -0.03165 1.77650 A18 1.49781 -0.00108 0.00000 0.04456 0.04479 1.54260 A19 1.50314 0.00085 0.00000 0.06512 0.06614 1.56928 A20 1.91607 -0.00068 0.00000 0.00641 0.00607 1.92213 A21 1.97513 -0.00013 0.00000 0.06975 0.06986 2.04500 A22 1.71774 0.00032 0.00000 0.00517 0.00572 1.72346 A23 1.99104 -0.00035 0.00000 -0.00368 -0.00767 1.98337 A24 2.13315 0.00134 0.00000 -0.00890 -0.00996 2.12319 A25 2.12906 -0.00076 0.00000 -0.01728 -0.01981 2.10925 A26 1.91663 -0.00137 0.00000 -0.00134 -0.00162 1.91501 A27 1.47004 0.00109 0.00000 0.06923 0.07017 1.54021 A28 1.48384 0.00001 0.00000 0.04409 0.04424 1.52808 A29 1.73661 -0.00024 0.00000 -0.00725 -0.00640 1.73021 A30 1.93064 -0.00003 0.00000 0.07659 0.07654 2.00719 A31 1.20055 0.00045 0.00000 0.04090 0.04070 1.24125 A32 2.13416 -0.00080 0.00000 -0.01519 -0.01746 2.11670 A33 2.13795 0.00103 0.00000 -0.00891 -0.00960 2.12836 A34 1.99187 -0.00016 0.00000 0.00117 -0.00287 1.98900 D1 -1.33033 0.00137 0.00000 -0.01718 -0.01764 -1.34797 D2 2.06916 -0.00054 0.00000 0.08193 0.08154 2.15071 D3 2.88817 0.00242 0.00000 -0.09784 -0.09778 2.79040 D4 -0.42406 0.00296 0.00000 -0.12995 -0.12950 -0.55356 D5 0.02641 0.00027 0.00000 0.00778 0.00738 0.03380 D6 2.99736 0.00081 0.00000 -0.02433 -0.02434 2.97302 D7 -1.89501 -0.00228 0.00000 -0.00477 -0.00463 -1.89964 D8 1.07594 -0.00173 0.00000 -0.03688 -0.03636 1.03958 D9 1.02691 -0.00047 0.00000 0.00718 0.00762 1.03453 D10 -0.97179 -0.00014 0.00000 0.02294 0.02273 -0.94906 D11 -3.11286 0.00045 0.00000 0.01553 0.01587 -3.09699 D12 -3.06651 0.00054 0.00000 0.00419 0.00428 -3.06224 D13 1.21797 0.00087 0.00000 0.01996 0.01939 1.23736 D14 -0.92310 0.00146 0.00000 0.01254 0.01253 -0.91056 D15 2.12363 0.00013 0.00000 0.01429 0.01591 2.13954 D16 -2.97922 -0.00060 0.00000 0.03927 0.03914 -2.94008 D17 0.00600 -0.00003 0.00000 0.00787 0.00774 0.01374 D18 -0.00124 -0.00008 0.00000 0.00671 0.00659 0.00536 D19 2.98399 0.00049 0.00000 -0.02469 -0.02480 2.95918 D20 -2.98229 -0.00060 0.00000 0.03229 0.03198 -2.95030 D21 0.39357 -0.00314 0.00000 0.12035 0.11984 0.51341 D22 -1.04222 0.00129 0.00000 0.01909 0.01854 -1.02368 D23 -0.00386 0.00000 0.00000 0.00125 0.00132 -0.00254 D24 -2.91119 -0.00254 0.00000 0.08932 0.08917 -2.82201 D25 1.93621 0.00189 0.00000 -0.01194 -0.01212 1.92408 D26 0.89354 -0.00175 0.00000 -0.00471 -0.00449 0.88905 D27 -1.24071 -0.00114 0.00000 -0.01341 -0.01247 -1.25318 D28 3.03691 -0.00082 0.00000 0.00201 0.00204 3.03896 D29 3.08742 -0.00051 0.00000 -0.00938 -0.00971 3.07770 D30 0.95317 0.00010 0.00000 -0.01808 -0.01769 0.93548 D31 -1.05239 0.00042 0.00000 -0.00266 -0.00318 -1.05557 D32 -2.15506 -0.00073 0.00000 -0.00289 -0.00538 -2.16045 D33 0.01455 0.00013 0.00000 -0.00341 -0.00344 0.01111 D34 -0.44039 0.00095 0.00000 -0.00987 -0.00948 -0.44986 D35 1.68665 0.00024 0.00000 0.07625 0.07600 1.76265 D36 -1.67659 0.00061 0.00000 -0.05433 -0.05400 -1.73059 D37 0.47014 -0.00050 0.00000 0.00418 0.00378 0.47392 D38 0.01520 0.00032 0.00000 -0.00228 -0.00226 0.01295 D39 2.14223 -0.00039 0.00000 0.08384 0.08322 2.22546 D40 -1.22101 -0.00002 0.00000 -0.04674 -0.04678 -1.26778 D41 1.72084 -0.00110 0.00000 0.05333 0.05291 1.77375 D42 1.26590 -0.00029 0.00000 0.04687 0.04688 1.31278 D43 -2.89025 -0.00100 0.00000 0.13299 0.13235 -2.75789 D44 0.02970 -0.00063 0.00000 0.00241 0.00235 0.03205 D45 -1.69664 -0.00013 0.00000 -0.08219 -0.08186 -1.77850 D46 -2.15158 0.00068 0.00000 -0.08865 -0.08790 -2.23947 D47 -0.02454 -0.00003 0.00000 -0.00253 -0.00242 -0.02696 D48 2.89540 0.00034 0.00000 -0.13311 -0.13242 2.76298 Item Value Threshold Converged? Maximum Force 0.017349 0.000450 NO RMS Force 0.002722 0.000300 NO Maximum Displacement 0.115748 0.001800 NO RMS Displacement 0.028677 0.001200 NO Predicted change in Energy= 6.684891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.812527 -0.163079 -0.017536 2 1 0 -3.080120 0.270777 0.940868 3 1 0 -3.116217 -1.198171 -0.116053 4 6 0 -1.835867 0.364384 -0.810701 5 1 0 -1.361272 -0.239071 -1.583870 6 6 0 -1.580318 1.773264 -0.821343 7 1 0 -0.929742 2.159807 -1.605926 8 6 0 -2.293263 2.621250 -0.029637 9 1 0 -2.235663 3.694735 -0.151145 10 1 0 -2.714541 2.320479 0.923016 11 6 0 -4.526991 0.851138 -0.752640 12 1 0 -5.106530 0.373147 0.027720 13 1 0 -4.473061 0.274457 -1.669324 14 6 0 -4.309036 2.196928 -0.759446 15 1 0 -4.052938 2.720263 -1.671926 16 1 0 -4.679258 2.840721 0.027140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085530 0.000000 3 H 1.083212 1.810026 0.000000 4 C 1.364255 2.150562 2.136213 0.000000 5 H 2.136661 3.096560 2.480764 1.089583 0.000000 6 C 2.431845 2.759032 3.418456 1.431909 2.163082 7 H 3.385803 3.831281 4.275092 2.162635 2.437482 8 C 2.832361 2.661906 3.908030 2.431608 3.386102 9 H 3.902993 3.691760 4.971633 3.418493 4.276926 10 H 2.657499 2.082125 3.690787 2.757562 3.829767 11 C 2.123300 2.301787 2.568111 2.735406 3.449823 12 H 2.356276 2.225007 2.539893 3.376427 4.122983 13 H 2.382691 2.958615 2.534228 2.774908 3.155035 14 C 2.891298 2.848045 3.655608 3.078540 3.911916 15 H 3.548139 3.711206 4.318832 3.347728 4.001310 16 H 3.536876 3.161764 4.333157 3.862524 4.805154 6 7 8 9 10 6 C 0.000000 7 H 1.090062 0.000000 8 C 1.361678 2.134668 0.000000 9 H 2.137918 2.485523 1.081875 0.000000 10 H 2.151439 3.099495 1.084198 1.808791 0.000000 11 C 3.088352 3.921851 2.940335 3.701084 2.872588 12 H 3.887853 4.827682 3.601628 4.393952 3.211739 13 H 3.366520 4.014184 3.598267 4.359945 3.741500 14 C 2.762105 3.483897 2.185409 2.629132 2.321284 15 H 2.781034 3.173771 2.409019 2.562198 2.947009 16 H 3.385677 4.146012 2.396740 2.594664 2.221116 11 12 13 14 15 11 C 0.000000 12 H 1.083191 0.000000 13 H 1.084334 1.814107 0.000000 14 C 1.363342 2.140515 2.133231 0.000000 15 H 2.136221 3.083473 2.481627 1.082629 0.000000 16 H 2.142354 2.504293 3.083215 1.081781 1.814831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.206858 1.438919 0.506668 2 1 0 0.092220 1.018977 1.461956 3 1 0 0.044696 2.487604 0.405041 4 6 0 -1.165230 0.864038 -0.275781 5 1 0 -1.677306 1.443300 -1.043521 6 6 0 -1.351613 -0.555665 -0.283926 7 1 0 -1.991116 -0.973831 -1.061363 8 6 0 -0.589315 -1.367493 0.499659 9 1 0 -0.595639 -2.442548 0.378546 10 1 0 -0.172767 -1.046168 1.447669 11 6 0 1.546970 0.509608 -0.247567 12 1 0 2.111002 1.015635 0.526454 13 1 0 1.454756 1.082675 -1.163466 14 6 0 1.395088 -0.845239 -0.252277 15 1 0 1.154850 -1.380764 -1.161993 16 1 0 1.805044 -1.469895 0.530022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4001161 3.8004748 2.4195342 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 143.8494052506 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: "H:\Year 3\Transition state labs\Exercise 1\tsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 0.000079 -0.005707 -0.024187 Ang= 2.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.111979562235 A.U. after 15 cycles NFock= 14 Conv=0.18D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010120753 -0.009463861 0.007376288 2 1 -0.000331951 0.000455691 0.000188427 3 1 -0.000103733 -0.000083102 0.000141190 4 6 0.001289172 0.004613191 -0.002770564 5 1 0.000229010 0.000140441 0.000000100 6 6 -0.000066444 -0.004563628 -0.002367492 7 1 0.000245753 -0.000229622 0.000076008 8 6 0.009493050 0.005138746 0.005778748 9 1 0.000389491 0.000104599 0.000239768 10 1 -0.000184740 -0.000271718 0.000293163 11 6 -0.013866850 0.003243745 -0.006266048 12 1 0.000602716 -0.000168305 0.000864603 13 1 0.001535281 -0.000779635 0.000286294 14 6 -0.011575771 0.001591820 -0.004763821 15 1 0.001506068 0.000265549 0.000259655 16 1 0.000718194 0.000006088 0.000663682 ------------------------------------------------------------------- Cartesian Forces: Max 0.013866850 RMS 0.004240735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009344638 RMS 0.001657503 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 --- -0.02176 0.00157 0.00582 0.00790 0.01046 Eigenvalues --- 0.01132 0.01285 0.01459 0.01510 0.01831 Eigenvalues --- 0.02105 0.02264 0.02544 0.02604 0.02944 Eigenvalues --- 0.03267 0.03720 0.04288 0.04419 0.04638 Eigenvalues --- 0.05609 0.06036 0.06376 0.06999 0.08816 Eigenvalues --- 0.10753 0.10970 0.12051 0.21843 0.22803 Eigenvalues --- 0.24996 0.26103 0.26419 0.27075 0.27233 Eigenvalues --- 0.27334 0.27671 0.27956 0.40077 0.61452 Eigenvalues --- 0.62981 0.70668 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D4 D24 1 0.51644 0.50185 -0.23594 0.22347 -0.18870 D43 D48 D3 A6 D2 1 -0.18533 0.17880 0.17839 0.16085 -0.13467 RFO step: Lambda0=6.087563051D-03 Lambda=-1.02951564D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.828 Iteration 1 RMS(Cart)= 0.02504696 RMS(Int)= 0.00121447 Iteration 2 RMS(Cart)= 0.00089234 RMS(Int)= 0.00070278 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00070278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05135 0.00009 0.00000 0.00113 0.00205 2.05341 R2 2.04697 0.00010 0.00000 0.00099 0.00099 2.04797 R3 2.57807 0.00366 0.00000 0.03012 0.03021 2.60828 R4 4.01246 0.00934 0.00000 -0.14418 -0.14413 3.86832 R5 4.34975 0.00278 0.00000 0.01892 0.01821 4.36795 R6 4.20465 0.00129 0.00000 0.09550 0.09571 4.30036 R7 2.05901 0.00002 0.00000 -0.00056 -0.00056 2.05846 R8 2.70592 -0.00169 0.00000 -0.04146 -0.04135 2.66456 R9 2.05992 0.00001 0.00000 -0.00050 -0.00050 2.05942 R10 2.57320 0.00355 0.00000 0.02919 0.02921 2.60241 R11 2.04445 0.00010 0.00000 0.00083 0.00083 2.04527 R12 2.04884 -0.00014 0.00000 0.00151 0.00255 2.05139 R13 4.12982 0.00891 0.00000 -0.17960 -0.17949 3.95033 R14 4.38659 0.00240 0.00000 0.00473 0.00415 4.39074 R15 2.04693 -0.00016 0.00000 0.00146 0.00140 2.04834 R16 2.04909 0.00025 0.00000 0.00072 0.00072 2.04981 R17 2.57634 0.00378 0.00000 0.03441 0.03431 2.61065 R18 2.04587 0.00027 0.00000 0.00061 0.00061 2.04649 R19 2.04427 0.00024 0.00000 0.00134 0.00134 2.04561 A1 1.97480 0.00001 0.00000 -0.00177 -0.00333 1.97147 A2 2.13560 0.00039 0.00000 -0.01355 -0.01537 2.12023 A3 2.11447 0.00021 0.00000 -0.01374 -0.01424 2.10023 A4 1.77070 0.00019 0.00000 0.00282 0.00279 1.77349 A5 1.76409 0.00083 0.00000 0.00375 0.00373 1.76781 A6 1.45107 0.00295 0.00000 -0.06828 -0.06808 1.38299 A7 2.10627 -0.00006 0.00000 -0.00939 -0.00932 2.09696 A8 2.10889 0.00063 0.00000 -0.00926 -0.00940 2.09948 A9 2.05096 -0.00041 0.00000 0.01725 0.01730 2.06826 A10 2.04965 -0.00038 0.00000 0.01710 0.01720 2.06685 A11 2.11177 0.00059 0.00000 -0.00970 -0.00992 2.10185 A12 2.10614 -0.00006 0.00000 -0.00922 -0.00914 2.09700 A13 2.12321 0.00021 0.00000 -0.01391 -0.01446 2.10875 A14 2.14309 0.00017 0.00000 -0.01297 -0.01540 2.12769 A15 1.73945 0.00105 0.00000 0.01037 0.01032 1.74977 A16 1.97647 0.00006 0.00000 0.00096 -0.00050 1.97597 A17 1.77650 0.00012 0.00000 -0.00668 -0.00668 1.76982 A18 1.54260 -0.00075 0.00000 0.04416 0.04413 1.58673 A19 1.56928 -0.00005 0.00000 0.04199 0.04283 1.61211 A20 1.92213 -0.00061 0.00000 0.00250 0.00246 1.92459 A21 2.04500 -0.00055 0.00000 0.04240 0.04199 2.08699 A22 1.72346 -0.00002 0.00000 0.00192 0.00258 1.72604 A23 1.98337 -0.00021 0.00000 -0.00188 -0.00413 1.97923 A24 2.12319 0.00083 0.00000 -0.01878 -0.01955 2.10365 A25 2.10925 -0.00009 0.00000 -0.01264 -0.01395 2.09531 A26 1.91501 -0.00076 0.00000 0.00372 0.00365 1.91866 A27 1.54021 0.00005 0.00000 0.05012 0.05116 1.59136 A28 1.52808 -0.00016 0.00000 0.04094 0.04076 1.56885 A29 1.73021 -0.00014 0.00000 -0.00477 -0.00388 1.72633 A30 2.00719 -0.00049 0.00000 0.05556 0.05504 2.06222 A31 1.24125 0.00000 0.00000 0.03956 0.03989 1.28114 A32 2.11670 -0.00016 0.00000 -0.01286 -0.01450 2.10221 A33 2.12836 0.00061 0.00000 -0.01765 -0.01835 2.11001 A34 1.98900 -0.00015 0.00000 -0.00007 -0.00272 1.98628 D1 -1.34797 0.00059 0.00000 -0.04152 -0.04158 -1.38954 D2 2.15071 -0.00126 0.00000 0.04662 0.04656 2.19727 D3 2.79040 0.00175 0.00000 -0.09440 -0.09434 2.69606 D4 -0.55356 0.00261 0.00000 -0.10061 -0.10041 -0.65397 D5 0.03380 -0.00021 0.00000 -0.00173 -0.00196 0.03184 D6 2.97302 0.00065 0.00000 -0.00794 -0.00802 2.96500 D7 -1.89964 -0.00114 0.00000 -0.00192 -0.00185 -1.90149 D8 1.03958 -0.00028 0.00000 -0.00813 -0.00791 1.03167 D9 1.03453 -0.00021 0.00000 0.01455 0.01513 1.04966 D10 -0.94906 -0.00002 0.00000 0.01836 0.01834 -0.93072 D11 -3.09699 0.00025 0.00000 0.01324 0.01361 -3.08337 D12 -3.06224 0.00042 0.00000 0.00210 0.00211 -3.06012 D13 1.23736 0.00061 0.00000 0.00592 0.00532 1.24268 D14 -0.91056 0.00088 0.00000 0.00079 0.00059 -0.90997 D15 2.13954 0.00011 0.00000 0.02003 0.02060 2.16014 D16 -2.94008 -0.00096 0.00000 0.00909 0.00906 -2.93102 D17 0.01374 -0.00006 0.00000 -0.00263 -0.00270 0.01104 D18 0.00536 -0.00009 0.00000 0.00019 0.00016 0.00552 D19 2.95918 0.00081 0.00000 -0.01153 -0.01160 2.94758 D20 -2.95030 -0.00084 0.00000 0.00698 0.00702 -2.94328 D21 0.51341 -0.00256 0.00000 0.10735 0.10707 0.62048 D22 -1.02368 0.00015 0.00000 0.00043 0.00015 -1.02353 D23 -0.00254 0.00006 0.00000 -0.00231 -0.00212 -0.00466 D24 -2.82201 -0.00165 0.00000 0.09805 0.09792 -2.72409 D25 1.92408 0.00105 0.00000 -0.00886 -0.00900 1.91509 D26 0.88905 -0.00100 0.00000 0.01127 0.01161 0.90065 D27 -1.25318 -0.00070 0.00000 0.00406 0.00472 -1.24845 D28 3.03896 -0.00055 0.00000 0.00932 0.00944 3.04840 D29 3.07770 -0.00033 0.00000 -0.00226 -0.00257 3.07513 D30 0.93548 -0.00003 0.00000 -0.00947 -0.00946 0.92602 D31 -1.05557 0.00011 0.00000 -0.00421 -0.00474 -1.06031 D32 -2.16045 -0.00040 0.00000 -0.00344 -0.00478 -2.16523 D33 0.01111 0.00008 0.00000 -0.00594 -0.00608 0.00503 D34 -0.44986 0.00043 0.00000 -0.00809 -0.00689 -0.45675 D35 1.76265 -0.00045 0.00000 0.05379 0.05403 1.81667 D36 -1.73059 0.00053 0.00000 -0.05216 -0.05140 -1.78200 D37 0.47392 -0.00020 0.00000 -0.00427 -0.00549 0.46843 D38 0.01295 0.00015 0.00000 -0.00642 -0.00630 0.00664 D39 2.22546 -0.00073 0.00000 0.05545 0.05461 2.28007 D40 -1.26778 0.00025 0.00000 -0.05050 -0.05082 -1.31860 D41 1.77375 -0.00089 0.00000 0.04281 0.04191 1.81566 D42 1.31278 -0.00053 0.00000 0.04066 0.04110 1.35388 D43 -2.75789 -0.00142 0.00000 0.10254 0.10201 -2.65588 D44 0.03205 -0.00044 0.00000 -0.00341 -0.00342 0.02863 D45 -1.77850 0.00062 0.00000 -0.05461 -0.05500 -1.83350 D46 -2.23947 0.00097 0.00000 -0.05676 -0.05582 -2.29529 D47 -0.02696 0.00009 0.00000 0.00512 0.00510 -0.02186 D48 2.76298 0.00107 0.00000 -0.10083 -0.10033 2.66265 Item Value Threshold Converged? Maximum Force 0.009345 0.000450 NO RMS Force 0.001658 0.000300 NO Maximum Displacement 0.099386 0.001800 NO RMS Displacement 0.025047 0.001200 NO Predicted change in Energy= 2.898068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.840409 -0.147655 -0.021372 2 1 0 -3.044781 0.250379 0.968847 3 1 0 -3.141865 -1.182795 -0.131349 4 6 0 -1.840555 0.375418 -0.816201 5 1 0 -1.369055 -0.242264 -1.579552 6 6 0 -1.592964 1.763499 -0.826302 7 1 0 -0.942598 2.168754 -1.601189 8 6 0 -2.336295 2.610313 -0.034554 9 1 0 -2.282313 3.683162 -0.166764 10 1 0 -2.681944 2.317606 0.951988 11 6 0 -4.482801 0.838689 -0.742486 12 1 0 -5.108656 0.390182 0.020443 13 1 0 -4.467312 0.278475 -1.671209 14 6 0 -4.256443 2.201475 -0.752716 15 1 0 -4.042637 2.715310 -1.681721 16 1 0 -4.676715 2.840480 0.013333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086615 0.000000 3 H 1.083737 1.809376 0.000000 4 C 1.380241 2.156894 2.142535 0.000000 5 H 2.145171 3.089513 2.474822 1.089288 0.000000 6 C 2.420029 2.760411 3.400397 1.410025 2.154206 7 H 3.385744 3.834635 4.269671 2.153738 2.448539 8 C 2.803692 2.660462 3.878914 2.418984 3.385227 9 H 3.873986 3.695263 4.941418 3.399718 4.270712 10 H 2.655193 2.098896 3.692960 2.757992 3.832141 11 C 2.047029 2.311422 2.501598 2.683564 3.400669 12 H 2.331515 2.275653 2.523007 3.373525 4.116380 13 H 2.355920 2.999046 2.502655 2.764106 3.143050 14 C 2.838737 2.870311 3.616858 3.029031 3.872018 15 H 3.521175 3.754612 4.290718 3.327668 3.988197 16 H 3.507445 3.206999 4.308531 3.848176 4.793872 6 7 8 9 10 6 C 0.000000 7 H 1.089797 0.000000 8 C 1.377135 2.142828 0.000000 9 H 2.143665 2.479081 1.082312 0.000000 10 H 2.157598 3.092927 1.085549 1.809987 0.000000 11 C 3.035368 3.878078 2.871813 3.642064 2.881237 12 H 3.868212 4.811346 3.552181 4.343613 3.235996 13 H 3.343806 4.000209 3.557715 4.316187 3.771837 14 C 2.700252 3.420899 2.090425 2.536913 2.323479 15 H 2.763798 3.148881 2.373981 2.516063 2.990999 16 H 3.372596 4.123292 2.352199 2.544742 2.265741 11 12 13 14 15 11 C 0.000000 12 H 1.083934 0.000000 13 H 1.084715 1.812591 0.000000 14 C 1.381495 2.145885 2.141501 0.000000 15 H 2.144205 3.072455 2.473586 1.082954 0.000000 16 H 2.148496 2.488088 3.073337 1.082491 1.814093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190339 1.422847 0.503231 2 1 0 0.057997 1.039427 1.489157 3 1 0 0.044831 2.474362 0.387055 4 6 0 -1.172106 0.838420 -0.271136 5 1 0 -1.695894 1.425018 -1.024859 6 6 0 -1.334320 -0.562235 -0.276062 7 1 0 -1.974145 -1.007626 -1.037579 8 6 0 -0.524653 -1.360840 0.500576 9 1 0 -0.515445 -2.435160 0.369611 10 1 0 -0.177738 -1.046168 1.479886 11 6 0 1.494512 0.538006 -0.250864 12 1 0 2.106985 1.025049 0.499189 13 1 0 1.425967 1.094958 -1.179148 14 6 0 1.351936 -0.836101 -0.256352 15 1 0 1.151302 -1.363330 -1.180779 16 1 0 1.825963 -1.447117 0.501108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4432236 3.9415980 2.4902442 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 144.4932894841 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: "H:\Year 3\Transition state labs\Exercise 1\tsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000430 -0.004927 -0.006126 Ang= 0.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112108478245 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016806852 -0.000559320 0.003118183 2 1 0.001088977 -0.000238806 0.000990035 3 1 0.000385544 -0.000517067 0.000497290 4 6 0.009615680 0.013264438 -0.008042396 5 1 0.000842690 -0.000147199 0.000573024 6 6 0.004952871 -0.016062387 -0.007960656 7 1 0.000951730 -0.000175492 0.000646327 8 6 -0.017333275 0.006138149 0.002781557 9 1 0.000945720 0.000454650 0.000618656 10 1 0.001506334 -0.000019719 0.001115075 11 6 0.005350865 -0.019133958 0.003310293 12 1 -0.001356936 0.000302212 0.000277770 13 1 -0.000361241 -0.000066637 -0.000803464 14 6 0.012300693 0.016296798 0.003709655 15 1 -0.000497072 0.000268866 -0.000917922 16 1 -0.001585729 0.000195471 0.000086573 ------------------------------------------------------------------- Cartesian Forces: Max 0.019133958 RMS 0.006724512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015138242 RMS 0.002774583 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 --- -0.07498 0.00158 0.00628 0.00798 0.01052 Eigenvalues --- 0.01162 0.01353 0.01467 0.01518 0.01832 Eigenvalues --- 0.02102 0.02264 0.02545 0.02741 0.02933 Eigenvalues --- 0.03253 0.03719 0.04286 0.04420 0.04794 Eigenvalues --- 0.05593 0.06133 0.06360 0.06944 0.08841 Eigenvalues --- 0.10740 0.10964 0.12039 0.21756 0.22729 Eigenvalues --- 0.24959 0.26102 0.26412 0.27065 0.27227 Eigenvalues --- 0.27320 0.27669 0.27954 0.39476 0.61433 Eigenvalues --- 0.62940 0.69401 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D4 1 0.55226 0.51173 -0.22319 -0.19960 0.19294 D3 A6 D43 D48 R8 1 0.17219 0.17017 -0.15194 0.14521 0.13472 RFO step: Lambda0=3.268683976D-03 Lambda=-1.40128591D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01612047 RMS(Int)= 0.00031215 Iteration 2 RMS(Cart)= 0.00024441 RMS(Int)= 0.00017771 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05341 0.00065 0.00000 -0.00130 -0.00115 2.05226 R2 2.04797 0.00034 0.00000 -0.00244 -0.00244 2.04553 R3 2.60828 0.01282 0.00000 -0.00135 -0.00131 2.60697 R4 3.86832 -0.00666 0.00000 0.11408 0.11407 3.98240 R5 4.36795 -0.00144 0.00000 0.04054 0.04054 4.40850 R6 4.30036 0.00006 0.00000 0.01442 0.01434 4.31470 R7 2.05846 0.00005 0.00000 0.00090 0.00090 2.05935 R8 2.66456 -0.00794 0.00000 0.00217 0.00224 2.66680 R9 2.05942 0.00004 0.00000 0.00055 0.00055 2.05997 R10 2.60241 0.01338 0.00000 0.00092 0.00095 2.60335 R11 2.04527 0.00042 0.00000 -0.00124 -0.00124 2.04404 R12 2.05139 0.00072 0.00000 -0.00074 -0.00066 2.05073 R13 3.95033 -0.00762 0.00000 0.08469 0.08467 4.03500 R14 4.39074 -0.00067 0.00000 0.02982 0.02978 4.42052 R15 2.04834 0.00125 0.00000 -0.00063 -0.00066 2.04768 R16 2.04981 0.00072 0.00000 -0.00144 -0.00144 2.04837 R17 2.61065 0.01514 0.00000 -0.00174 -0.00181 2.60884 R18 2.04649 0.00082 0.00000 -0.00012 -0.00012 2.04637 R19 2.04561 0.00079 0.00000 -0.00003 -0.00003 2.04558 A1 1.97147 -0.00027 0.00000 0.00601 0.00577 1.97725 A2 2.12023 -0.00064 0.00000 0.00468 0.00383 2.12406 A3 2.10023 0.00037 0.00000 0.00909 0.00901 2.10924 A4 1.77349 0.00028 0.00000 0.00968 0.00969 1.78317 A5 1.76781 -0.00125 0.00000 -0.02092 -0.02091 1.74691 A6 1.38299 -0.00209 0.00000 0.02999 0.03017 1.41316 A7 2.09696 -0.00009 0.00000 -0.00073 -0.00081 2.09615 A8 2.09948 0.00066 0.00000 0.00982 0.00965 2.10913 A9 2.06826 -0.00046 0.00000 -0.00411 -0.00419 2.06407 A10 2.06685 -0.00049 0.00000 -0.00381 -0.00385 2.06300 A11 2.10185 0.00069 0.00000 0.00899 0.00882 2.11067 A12 2.09700 -0.00009 0.00000 -0.00082 -0.00088 2.09612 A13 2.10875 0.00011 0.00000 0.00365 0.00372 2.11247 A14 2.12769 -0.00096 0.00000 0.00084 0.00050 2.12819 A15 1.74977 -0.00115 0.00000 -0.01280 -0.01282 1.73695 A16 1.97597 -0.00014 0.00000 0.00394 0.00394 1.97991 A17 1.76982 0.00064 0.00000 0.01592 0.01585 1.78567 A18 1.58673 0.00079 0.00000 -0.01624 -0.01620 1.57054 A19 1.61211 0.00009 0.00000 -0.03460 -0.03437 1.57774 A20 1.92459 -0.00034 0.00000 -0.00459 -0.00460 1.91999 A21 2.08699 0.00047 0.00000 -0.03799 -0.03807 2.04891 A22 1.72604 -0.00061 0.00000 -0.00436 -0.00413 1.72191 A23 1.97923 0.00026 0.00000 0.01131 0.01046 1.98969 A24 2.10365 -0.00054 0.00000 0.00482 0.00459 2.10824 A25 2.09531 0.00006 0.00000 0.01046 0.00984 2.10514 A26 1.91866 -0.00017 0.00000 -0.00144 -0.00146 1.91719 A27 1.59136 0.00014 0.00000 -0.02770 -0.02759 1.56378 A28 1.56885 0.00066 0.00000 -0.00737 -0.00736 1.56149 A29 1.72633 -0.00052 0.00000 -0.00156 -0.00142 1.72491 A30 2.06222 0.00051 0.00000 -0.03026 -0.03033 2.03190 A31 1.28114 0.00055 0.00000 -0.00309 -0.00315 1.27800 A32 2.10221 0.00000 0.00000 0.00698 0.00665 2.10886 A33 2.11001 -0.00044 0.00000 0.00175 0.00172 2.11173 A34 1.98628 0.00020 0.00000 0.00706 0.00667 1.99296 D1 -1.38954 -0.00084 0.00000 0.00026 0.00029 -1.38925 D2 2.19727 0.00029 0.00000 -0.04743 -0.04737 2.14990 D3 2.69606 -0.00152 0.00000 0.03710 0.03706 2.73311 D4 -0.65397 -0.00098 0.00000 0.06438 0.06444 -0.58953 D5 0.03184 -0.00012 0.00000 -0.01316 -0.01321 0.01863 D6 2.96500 0.00041 0.00000 0.01412 0.01417 2.97917 D7 -1.90149 0.00025 0.00000 -0.01442 -0.01432 -1.91581 D8 1.03167 0.00079 0.00000 0.01286 0.01306 1.04474 D9 1.04966 0.00023 0.00000 -0.00347 -0.00338 1.04628 D10 -0.93072 -0.00008 0.00000 -0.01273 -0.01271 -0.94343 D11 -3.08337 -0.00009 0.00000 -0.00671 -0.00668 -3.09005 D12 -3.06012 0.00026 0.00000 0.00206 0.00198 -3.05814 D13 1.24268 -0.00005 0.00000 -0.00719 -0.00734 1.23534 D14 -0.90997 -0.00006 0.00000 -0.00118 -0.00131 -0.91128 D15 2.16014 0.00022 0.00000 -0.00838 -0.00791 2.15223 D16 -2.93102 -0.00063 0.00000 -0.03137 -0.03144 -2.96246 D17 0.01104 -0.00002 0.00000 -0.00691 -0.00693 0.00411 D18 0.00552 -0.00006 0.00000 -0.00417 -0.00419 0.00133 D19 2.94758 0.00055 0.00000 0.02029 0.02032 2.96790 D20 -2.94328 -0.00104 0.00000 -0.02322 -0.02331 -2.96659 D21 0.62048 0.00178 0.00000 -0.04812 -0.04818 0.57229 D22 -1.02353 -0.00101 0.00000 -0.01105 -0.01124 -1.03477 D23 -0.00466 -0.00047 0.00000 0.00135 0.00135 -0.00331 D24 -2.72409 0.00236 0.00000 -0.02355 -0.02353 -2.74762 D25 1.91509 -0.00044 0.00000 0.01352 0.01342 1.92850 D26 0.90065 0.00008 0.00000 0.00032 0.00033 0.90099 D27 -1.24845 0.00006 0.00000 0.00542 0.00545 -1.24300 D28 3.04840 -0.00016 0.00000 -0.00129 -0.00127 3.04712 D29 3.07513 0.00000 0.00000 0.00524 0.00520 3.08033 D30 0.92602 -0.00002 0.00000 0.01034 0.01032 0.93634 D31 -1.06031 -0.00023 0.00000 0.00363 0.00359 -1.05672 D32 -2.16523 0.00010 0.00000 0.00529 0.00500 -2.16023 D33 0.00503 -0.00007 0.00000 0.00031 0.00033 0.00537 D34 -0.45675 -0.00023 0.00000 0.00529 0.00534 -0.45142 D35 1.81667 -0.00001 0.00000 -0.03226 -0.03228 1.78439 D36 -1.78200 -0.00056 0.00000 0.00977 0.00981 -1.77218 D37 0.46843 0.00015 0.00000 -0.00626 -0.00631 0.46212 D38 0.00664 -0.00001 0.00000 -0.00128 -0.00131 0.00533 D39 2.28007 0.00021 0.00000 -0.03883 -0.03893 2.24114 D40 -1.31860 -0.00034 0.00000 0.00320 0.00317 -1.31544 D41 1.81566 0.00042 0.00000 -0.02105 -0.02109 1.79457 D42 1.35388 0.00026 0.00000 -0.01607 -0.01609 1.33779 D43 -2.65588 0.00048 0.00000 -0.05362 -0.05371 -2.70959 D44 0.02863 -0.00007 0.00000 -0.01158 -0.01161 0.01702 D45 -1.83350 0.00003 0.00000 0.04201 0.04210 -1.79140 D46 -2.29529 -0.00014 0.00000 0.04699 0.04710 -2.24819 D47 -0.02186 0.00008 0.00000 0.00944 0.00949 -0.01238 D48 2.66265 -0.00047 0.00000 0.05147 0.05158 2.71423 Item Value Threshold Converged? Maximum Force 0.015138 0.000450 NO RMS Force 0.002775 0.000300 NO Maximum Displacement 0.062308 0.001800 NO RMS Displacement 0.016107 0.001200 NO Predicted change in Energy= 9.907839D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.820215 -0.165154 -0.011916 2 1 0 -3.048448 0.254580 0.963352 3 1 0 -3.112983 -1.202584 -0.110482 4 6 0 -1.842914 0.374198 -0.822554 5 1 0 -1.366080 -0.239762 -1.586271 6 6 0 -1.596256 1.763652 -0.832047 7 1 0 -0.939701 2.165033 -1.604138 8 6 0 -2.320928 2.617012 -0.029234 9 1 0 -2.249341 3.689751 -0.147927 10 1 0 -2.688658 2.314160 0.945811 11 6 0 -4.514019 0.846684 -0.752406 12 1 0 -5.123051 0.391651 0.019725 13 1 0 -4.464837 0.272720 -1.670608 14 6 0 -4.284676 2.208011 -0.761088 15 1 0 -4.040837 2.723845 -1.681474 16 1 0 -4.694397 2.847231 0.010453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086009 0.000000 3 H 1.082447 1.811246 0.000000 4 C 1.379547 2.158027 2.146244 0.000000 5 H 2.144450 3.094400 2.481260 1.089762 0.000000 6 C 2.427134 2.758553 3.408765 1.411210 2.153022 7 H 3.391352 3.832577 4.277266 2.152616 2.442367 8 C 2.826664 2.663756 3.901700 2.426534 3.390761 9 H 3.899319 3.697826 4.968121 3.407815 4.276688 10 H 2.661117 2.090843 3.696390 2.757871 3.831862 11 C 2.107395 2.332876 2.564073 2.713479 3.432960 12 H 2.369406 2.283242 2.568835 3.386597 4.134336 13 H 2.376505 2.990691 2.537327 2.757530 3.141981 14 C 2.887528 2.884067 3.664466 3.054317 3.897528 15 H 3.552979 3.751961 4.329640 3.330083 3.993289 16 H 3.547890 3.215432 4.349310 3.865327 4.812146 6 7 8 9 10 6 C 0.000000 7 H 1.090089 0.000000 8 C 1.377636 2.142987 0.000000 9 H 2.145786 2.482030 1.081658 0.000000 10 H 2.158050 3.095695 1.085199 1.811495 0.000000 11 C 3.059496 3.903747 2.909758 3.684725 2.892987 12 H 3.878941 4.825166 3.578620 4.377646 3.237274 13 H 3.339884 4.001481 3.575774 4.347768 3.764032 14 C 2.725820 3.449846 2.135228 2.591160 2.339240 15 H 2.760340 3.152030 2.387341 2.548372 2.983095 16 H 3.388573 4.143675 2.384939 2.590989 2.276411 11 12 13 14 15 11 C 0.000000 12 H 1.083587 0.000000 13 H 1.083950 1.817861 0.000000 14 C 1.380538 2.147488 2.145935 0.000000 15 H 2.147278 3.082920 2.487551 1.082891 0.000000 16 H 2.148646 2.492730 3.083305 1.082473 1.817961 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.278494 1.429632 0.510834 2 1 0 0.005653 1.039528 1.483714 3 1 0 -0.096125 2.491405 0.405610 4 6 0 -1.205995 0.788920 -0.284389 5 1 0 -1.754519 1.347292 -1.042625 6 6 0 -1.307579 -0.618627 -0.287038 7 1 0 -1.929832 -1.088768 -1.048656 8 6 0 -0.487238 -1.389311 0.507296 9 1 0 -0.449034 -2.464148 0.392190 10 1 0 -0.139174 -1.046280 1.476232 11 6 0 1.500394 0.595681 -0.251527 12 1 0 2.069831 1.114268 0.510688 13 1 0 1.379152 1.157936 -1.170286 14 6 0 1.413131 -0.782095 -0.253681 15 1 0 1.211099 -1.323932 -1.169241 16 1 0 1.897634 -1.372506 0.513404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3921452 3.8564795 2.4488826 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 143.9730130593 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: "H:\Year 3\Transition state labs\Exercise 1\tsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 0.000893 0.003561 -0.021208 Ang= 2.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112864507642 A.U. after 14 cycles NFock= 13 Conv=0.76D-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 0.001872340 -0.000550911 0.000594188 2 1 -0.000340708 0.000175404 -0.000340653 3 1 -0.000221974 0.000211609 -0.000093584 4 6 -0.000546290 -0.001539545 0.000344289 5 1 -0.000122944 0.000011291 -0.000123129 6 6 0.000345612 0.001342537 -0.000001042 7 1 -0.000095377 0.000022723 -0.000105071 8 6 0.000781606 -0.000070409 0.000409580 9 1 -0.000163640 -0.000019685 0.000027325 10 1 -0.000202145 0.000001900 -0.000171781 11 6 -0.001878659 0.001155593 -0.000754309 12 1 0.000608961 -0.000092239 0.000134472 13 1 0.000448671 -0.000016765 0.000222499 14 6 -0.001302396 -0.000555663 -0.000392403 15 1 0.000372416 -0.000062085 0.000106382 16 1 0.000444529 -0.000013754 0.000143239 ------------------------------------------------------------------- Cartesian Forces: Max 0.001878659 RMS 0.000625555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001188710 RMS 0.000216286 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08602 0.00157 0.00635 0.00811 0.01046 Eigenvalues --- 0.01127 0.01338 0.01465 0.01513 0.01825 Eigenvalues --- 0.02101 0.02317 0.02560 0.02727 0.02985 Eigenvalues --- 0.03265 0.03726 0.04295 0.04424 0.04817 Eigenvalues --- 0.05604 0.06157 0.06383 0.06974 0.08921 Eigenvalues --- 0.10750 0.10977 0.12049 0.21799 0.22759 Eigenvalues --- 0.24977 0.26102 0.26415 0.27070 0.27229 Eigenvalues --- 0.27322 0.27671 0.27955 0.39594 0.61444 Eigenvalues --- 0.62948 0.69424 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D4 D24 1 0.53980 0.51917 -0.21871 0.19545 -0.19472 D3 A6 D43 D48 R8 1 0.17385 0.17248 -0.15701 0.15058 0.14150 RFO step: Lambda0=3.139633029D-05 Lambda=-2.53015545D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00460285 RMS(Int)= 0.00001631 Iteration 2 RMS(Cart)= 0.00001479 RMS(Int)= 0.00000904 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05226 -0.00009 0.00000 -0.00028 -0.00028 2.05198 R2 2.04553 -0.00013 0.00000 -0.00057 -0.00057 2.04496 R3 2.60697 -0.00056 0.00000 0.00109 0.00109 2.60806 R4 3.98240 0.00099 0.00000 0.00087 0.00087 3.98327 R5 4.40850 0.00015 0.00000 -0.00053 -0.00054 4.40796 R6 4.31470 -0.00012 0.00000 -0.00704 -0.00704 4.30766 R7 2.05935 0.00003 0.00000 -0.00038 -0.00038 2.05897 R8 2.66680 0.00119 0.00000 0.00046 0.00047 2.66727 R9 2.05997 0.00003 0.00000 -0.00065 -0.00065 2.05932 R10 2.60335 -0.00008 0.00000 0.00247 0.00248 2.60583 R11 2.04404 -0.00003 0.00000 0.00010 0.00010 2.04414 R12 2.05073 -0.00008 0.00000 0.00041 0.00043 2.05116 R13 4.03500 0.00055 0.00000 -0.02576 -0.02576 4.00923 R14 4.42052 -0.00002 0.00000 -0.00543 -0.00543 4.41509 R15 2.04768 -0.00026 0.00000 -0.00082 -0.00082 2.04686 R16 2.04837 -0.00016 0.00000 -0.00058 -0.00058 2.04779 R17 2.60884 -0.00052 0.00000 0.00176 0.00175 2.61059 R18 2.04637 -0.00004 0.00000 0.00033 0.00033 2.04670 R19 2.04558 -0.00007 0.00000 0.00006 0.00006 2.04564 A1 1.97725 0.00008 0.00000 0.00093 0.00093 1.97817 A2 2.12406 0.00010 0.00000 -0.00051 -0.00052 2.12355 A3 2.10924 -0.00006 0.00000 0.00086 0.00086 2.11011 A4 1.78317 -0.00012 0.00000 -0.00291 -0.00291 1.78026 A5 1.74691 0.00016 0.00000 0.00023 0.00024 1.74714 A6 1.41316 0.00031 0.00000 0.00080 0.00080 1.41396 A7 2.09615 0.00005 0.00000 0.00091 0.00091 2.09706 A8 2.10913 -0.00014 0.00000 -0.00288 -0.00288 2.10626 A9 2.06407 0.00008 0.00000 0.00160 0.00160 2.06567 A10 2.06300 0.00012 0.00000 0.00212 0.00211 2.06511 A11 2.11067 -0.00022 0.00000 -0.00368 -0.00367 2.10700 A12 2.09612 0.00009 0.00000 0.00096 0.00095 2.09706 A13 2.11247 0.00000 0.00000 -0.00017 -0.00017 2.11230 A14 2.12819 0.00008 0.00000 -0.00200 -0.00203 2.12615 A15 1.73695 0.00019 0.00000 0.00491 0.00491 1.74186 A16 1.97991 0.00000 0.00000 -0.00067 -0.00067 1.97924 A17 1.78567 -0.00017 0.00000 -0.00676 -0.00676 1.77891 A18 1.57054 -0.00016 0.00000 -0.00286 -0.00285 1.56768 A19 1.57774 -0.00012 0.00000 -0.00187 -0.00186 1.57587 A20 1.91999 -0.00001 0.00000 -0.00093 -0.00094 1.91906 A21 2.04891 -0.00016 0.00000 -0.00182 -0.00181 2.04710 A22 1.72191 -0.00003 0.00000 -0.00042 -0.00043 1.72148 A23 1.98969 0.00001 0.00000 0.00203 0.00202 1.99171 A24 2.10824 0.00002 0.00000 0.00087 0.00087 2.10911 A25 2.10514 0.00009 0.00000 -0.00041 -0.00042 2.10473 A26 1.91719 0.00002 0.00000 -0.00050 -0.00051 1.91668 A27 1.56378 -0.00009 0.00000 0.00670 0.00672 1.57050 A28 1.56149 -0.00017 0.00000 -0.00034 -0.00035 1.56114 A29 1.72491 0.00002 0.00000 -0.00392 -0.00391 1.72100 A30 2.03190 -0.00012 0.00000 0.00845 0.00844 2.04033 A31 1.27800 -0.00015 0.00000 0.00178 0.00179 1.27978 A32 2.10886 0.00005 0.00000 -0.00217 -0.00218 2.10668 A33 2.11173 0.00003 0.00000 -0.00008 -0.00007 2.11166 A34 1.99296 0.00001 0.00000 0.00005 0.00004 1.99299 D1 -1.38925 0.00024 0.00000 0.00341 0.00341 -1.38584 D2 2.14990 -0.00008 0.00000 -0.00016 -0.00016 2.14975 D3 2.73311 0.00030 0.00000 0.00049 0.00048 2.73360 D4 -0.58953 0.00023 0.00000 -0.00171 -0.00171 -0.59124 D5 0.01863 -0.00007 0.00000 -0.00332 -0.00333 0.01530 D6 2.97917 -0.00014 0.00000 -0.00552 -0.00552 2.97365 D7 -1.91581 -0.00002 0.00000 -0.00024 -0.00025 -1.91605 D8 1.04474 -0.00009 0.00000 -0.00244 -0.00244 1.04230 D9 1.04628 -0.00005 0.00000 0.00214 0.00214 1.04842 D10 -0.94343 -0.00006 0.00000 0.00014 0.00014 -0.94329 D11 -3.09005 -0.00010 0.00000 0.00163 0.00163 -3.08842 D12 -3.05814 -0.00009 0.00000 0.00210 0.00210 -3.05604 D13 1.23534 -0.00010 0.00000 0.00009 0.00010 1.23544 D14 -0.91128 -0.00015 0.00000 0.00159 0.00159 -0.90969 D15 2.15223 -0.00010 0.00000 0.00026 0.00026 2.15249 D16 -2.96246 0.00005 0.00000 0.00201 0.00200 -2.96046 D17 0.00411 -0.00001 0.00000 -0.00179 -0.00181 0.00230 D18 0.00133 -0.00002 0.00000 -0.00021 -0.00021 0.00112 D19 2.96790 -0.00008 0.00000 -0.00401 -0.00402 2.96388 D20 -2.96659 0.00008 0.00000 0.00111 0.00111 -2.96548 D21 0.57229 -0.00017 0.00000 0.00988 0.00987 0.58216 D22 -1.03477 0.00000 0.00000 -0.00384 -0.00385 -1.03862 D23 -0.00331 0.00003 0.00000 -0.00266 -0.00266 -0.00598 D24 -2.74762 -0.00022 0.00000 0.00610 0.00609 -2.74153 D25 1.92850 -0.00005 0.00000 -0.00762 -0.00763 1.92088 D26 0.90099 0.00007 0.00000 0.00692 0.00693 0.90792 D27 -1.24300 0.00005 0.00000 0.00654 0.00655 -1.23645 D28 3.04712 0.00004 0.00000 0.00657 0.00659 3.05371 D29 3.08033 0.00008 0.00000 0.00620 0.00620 3.08653 D30 0.93634 0.00006 0.00000 0.00583 0.00582 0.94216 D31 -1.05672 0.00005 0.00000 0.00586 0.00586 -1.05086 D32 -2.16023 0.00005 0.00000 0.00707 0.00703 -2.15321 D33 0.00537 0.00000 0.00000 -0.00450 -0.00451 0.00086 D34 -0.45142 0.00002 0.00000 -0.00388 -0.00387 -0.45528 D35 1.78439 -0.00008 0.00000 0.00256 0.00256 1.78695 D36 -1.77218 0.00018 0.00000 -0.00368 -0.00368 -1.77586 D37 0.46212 -0.00007 0.00000 -0.00438 -0.00438 0.45773 D38 0.00533 -0.00004 0.00000 -0.00376 -0.00374 0.00159 D39 2.24114 -0.00015 0.00000 0.00268 0.00268 2.24382 D40 -1.31544 0.00011 0.00000 -0.00356 -0.00355 -1.31899 D41 1.79457 -0.00021 0.00000 -0.00833 -0.00834 1.78624 D42 1.33779 -0.00018 0.00000 -0.00770 -0.00770 1.33009 D43 -2.70959 -0.00029 0.00000 -0.00127 -0.00127 -2.71086 D44 0.01702 -0.00003 0.00000 -0.00751 -0.00751 0.00951 D45 -1.79140 0.00011 0.00000 -0.00128 -0.00129 -1.79269 D46 -2.24819 0.00013 0.00000 -0.00066 -0.00064 -2.24883 D47 -0.01238 0.00003 0.00000 0.00578 0.00578 -0.00660 D48 2.71423 0.00029 0.00000 -0.00046 -0.00046 2.71377 Item Value Threshold Converged? Maximum Force 0.001189 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.025004 0.001800 NO RMS Displacement 0.004600 0.001200 NO Predicted change in Energy= 3.031008D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.819075 -0.165070 -0.011599 2 1 0 -3.046112 0.256048 0.963186 3 1 0 -3.116025 -1.200931 -0.110863 4 6 0 -1.841025 0.372762 -0.823325 5 1 0 -1.364953 -0.241338 -1.587119 6 6 0 -1.597110 1.762954 -0.832794 7 1 0 -0.942851 2.167822 -1.604530 8 6 0 -2.328795 2.612046 -0.029565 9 1 0 -2.262572 3.685359 -0.146671 10 1 0 -2.689371 2.306417 0.947535 11 6 0 -4.512428 0.849122 -0.751216 12 1 0 -5.118310 0.395586 0.023657 13 1 0 -4.463197 0.273955 -1.668300 14 6 0 -4.279125 2.210701 -0.761888 15 1 0 -4.037624 2.723174 -1.684968 16 1 0 -4.688769 2.852420 0.007658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085860 0.000000 3 H 1.082146 1.811423 0.000000 4 C 1.380124 2.158119 2.147030 0.000000 5 H 2.145356 3.094793 2.483225 1.089562 0.000000 6 C 2.425868 2.756069 3.407770 1.411459 2.154086 7 H 3.391169 3.830373 4.278110 2.153889 2.445919 8 C 2.820119 2.655339 3.894244 2.425359 3.390688 9 H 3.892781 3.688617 4.960393 3.407178 4.277798 10 H 2.654243 2.081231 3.688323 2.755840 3.830092 11 C 2.107857 2.332593 2.561778 2.714500 3.434303 12 H 2.366867 2.279515 2.564392 3.385040 4.133759 13 H 2.374982 2.988841 2.532937 2.756725 3.141853 14 C 2.887727 2.883899 3.662767 3.053870 3.896909 15 H 3.553446 3.752670 4.327326 3.330453 3.992628 16 H 3.549841 3.217531 4.349393 3.866379 4.812734 6 7 8 9 10 6 C 0.000000 7 H 1.089748 0.000000 8 C 1.378948 2.144456 0.000000 9 H 2.146916 2.483936 1.081712 0.000000 10 H 2.158230 3.095574 1.085425 1.811333 0.000000 11 C 3.056275 3.899871 2.897746 3.670363 2.886693 12 H 3.873248 4.819364 3.563274 4.359686 3.225612 13 H 3.336112 3.997954 3.564800 4.335411 3.757653 14 C 2.720056 3.441308 2.121594 2.572857 2.336366 15 H 2.757595 3.145235 2.381765 2.538300 2.986896 16 H 3.384029 4.135182 2.372476 2.569832 2.275760 11 12 13 14 15 11 C 0.000000 12 H 1.083151 0.000000 13 H 1.083645 1.818430 0.000000 14 C 1.381463 2.148478 2.146265 0.000000 15 H 2.146953 3.083011 2.485974 1.083065 0.000000 16 H 2.149462 2.494152 3.083537 1.082504 1.818153 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331640 1.418551 0.509873 2 1 0 -0.033227 1.038906 1.482453 3 1 0 -0.184475 2.485245 0.402415 4 6 0 -1.236575 0.744337 -0.284653 5 1 0 -1.805455 1.281316 -1.043055 6 6 0 -1.283147 -0.666353 -0.285516 7 1 0 -1.885588 -1.163289 -1.045561 8 6 0 -0.427653 -1.399933 0.509147 9 1 0 -0.344376 -2.472566 0.396797 10 1 0 -0.098966 -1.041285 1.479448 11 6 0 1.476014 0.647710 -0.252525 12 1 0 2.023781 1.186066 0.511242 13 1 0 1.332878 1.205138 -1.170714 14 6 0 1.435916 -0.733170 -0.254855 15 1 0 1.254940 -1.279613 -1.172284 16 1 0 1.942993 -1.306777 0.510429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4001784 3.8651674 2.4554160 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 144.0442790684 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: "H:\Year 3\Transition state labs\Exercise 1\tsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999829 0.000661 -0.000603 -0.018454 Ang= 2.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112864930885 A.U. after 14 cycles NFock= 13 Conv=0.23D-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 0.000183587 -0.000152290 0.000179209 2 1 -0.000140324 0.000031251 -0.000117388 3 1 -0.000025760 0.000038242 -0.000002030 4 6 0.000041313 0.000331335 -0.000040905 5 1 -0.000017232 0.000014631 -0.000020893 6 6 0.000190839 -0.000588331 -0.000301692 7 1 0.000001217 -0.000017814 -0.000005346 8 6 -0.000563505 0.000287631 0.000104073 9 1 0.000147516 0.000058441 0.000083603 10 1 -0.000026397 0.000008740 -0.000018833 11 6 -0.000362894 -0.000297208 -0.000095309 12 1 0.000151220 -0.000012460 0.000041443 13 1 0.000090258 -0.000002908 0.000042209 14 6 0.000293952 0.000307433 0.000127147 15 1 0.000091931 0.000003502 -0.000036537 16 1 -0.000055722 -0.000010195 0.000061251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000588331 RMS 0.000184597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485464 RMS 0.000075643 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08712 0.00154 0.00577 0.00689 0.00807 Eigenvalues --- 0.01157 0.01303 0.01461 0.01517 0.01838 Eigenvalues --- 0.02089 0.02284 0.02546 0.02708 0.02997 Eigenvalues --- 0.03274 0.03730 0.04293 0.04423 0.04802 Eigenvalues --- 0.05610 0.06148 0.06365 0.06969 0.09001 Eigenvalues --- 0.10750 0.10976 0.12048 0.21796 0.22752 Eigenvalues --- 0.24981 0.26102 0.26418 0.27069 0.27228 Eigenvalues --- 0.27316 0.27669 0.27953 0.39711 0.61387 Eigenvalues --- 0.62934 0.69328 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D4 1 -0.55855 -0.50665 0.22193 0.19707 -0.18921 A6 D3 D43 D48 R8 1 -0.16676 -0.16672 0.15053 -0.14754 -0.14420 RFO step: Lambda0=2.927022013D-07 Lambda=-1.25762078D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00449855 RMS(Int)= 0.00002043 Iteration 2 RMS(Cart)= 0.00001700 RMS(Int)= 0.00001073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05198 -0.00002 0.00000 -0.00072 -0.00071 2.05127 R2 2.04496 -0.00003 0.00000 -0.00048 -0.00048 2.04448 R3 2.60806 0.00008 0.00000 -0.00060 -0.00059 2.60747 R4 3.98327 0.00003 0.00000 0.01508 0.01507 3.99835 R5 4.40796 -0.00003 0.00000 -0.00264 -0.00265 4.40532 R6 4.30766 -0.00005 0.00000 -0.01667 -0.01666 4.29100 R7 2.05897 0.00000 0.00000 0.00027 0.00027 2.05924 R8 2.66727 -0.00027 0.00000 -0.00107 -0.00106 2.66621 R9 2.05932 0.00000 0.00000 -0.00016 -0.00016 2.05917 R10 2.60583 0.00049 0.00000 0.00174 0.00174 2.60758 R11 2.04414 0.00006 0.00000 0.00049 0.00049 2.04463 R12 2.05116 0.00000 0.00000 0.00018 0.00019 2.05134 R13 4.00923 -0.00016 0.00000 -0.01664 -0.01664 3.99259 R14 4.41509 -0.00004 0.00000 -0.01017 -0.01017 4.40492 R15 2.04686 -0.00004 0.00000 -0.00085 -0.00085 2.04601 R16 2.04779 -0.00003 0.00000 -0.00072 -0.00072 2.04707 R17 2.61059 0.00033 0.00000 0.00064 0.00063 2.61122 R18 2.04670 0.00005 0.00000 0.00055 0.00055 2.04724 R19 2.04564 0.00006 0.00000 0.00062 0.00062 2.04625 A1 1.97817 -0.00001 0.00000 0.00052 0.00051 1.97868 A2 2.12355 0.00004 0.00000 0.00235 0.00232 2.12587 A3 2.11011 0.00000 0.00000 0.00103 0.00102 2.11112 A4 1.78026 -0.00001 0.00000 0.00124 0.00124 1.78150 A5 1.74714 -0.00004 0.00000 -0.00263 -0.00263 1.74451 A6 1.41396 0.00003 0.00000 0.01087 0.01088 1.42485 A7 2.09706 -0.00003 0.00000 -0.00051 -0.00052 2.09654 A8 2.10626 0.00007 0.00000 0.00105 0.00106 2.10732 A9 2.06567 -0.00005 0.00000 -0.00030 -0.00031 2.06536 A10 2.06511 -0.00001 0.00000 0.00049 0.00048 2.06559 A11 2.10700 0.00001 0.00000 -0.00021 -0.00020 2.10679 A12 2.09706 0.00001 0.00000 -0.00033 -0.00033 2.09674 A13 2.11230 0.00001 0.00000 -0.00139 -0.00140 2.11090 A14 2.12615 -0.00003 0.00000 -0.00092 -0.00093 2.12523 A15 1.74186 -0.00006 0.00000 0.00189 0.00189 1.74375 A16 1.97924 -0.00001 0.00000 -0.00104 -0.00105 1.97819 A17 1.77891 0.00010 0.00000 0.00444 0.00445 1.78336 A18 1.56768 0.00000 0.00000 -0.00377 -0.00378 1.56391 A19 1.57587 -0.00002 0.00000 -0.00656 -0.00654 1.56933 A20 1.91906 -0.00004 0.00000 -0.00117 -0.00118 1.91787 A21 2.04710 -0.00002 0.00000 -0.00735 -0.00735 2.03975 A22 1.72148 -0.00003 0.00000 0.00253 0.00253 1.72401 A23 1.99171 0.00000 0.00000 0.00236 0.00232 1.99403 A24 2.10911 0.00002 0.00000 0.00113 0.00112 2.11023 A25 2.10473 0.00001 0.00000 0.00134 0.00131 2.10604 A26 1.91668 0.00002 0.00000 0.00154 0.00153 1.91822 A27 1.57050 -0.00002 0.00000 0.00466 0.00468 1.57517 A28 1.56114 0.00000 0.00000 0.00194 0.00194 1.56309 A29 1.72100 0.00002 0.00000 -0.00233 -0.00234 1.71865 A30 2.04033 -0.00002 0.00000 0.00671 0.00672 2.04705 A31 1.27978 -0.00001 0.00000 0.00374 0.00375 1.28353 A32 2.10668 -0.00002 0.00000 -0.00169 -0.00171 2.10497 A33 2.11166 -0.00001 0.00000 -0.00166 -0.00167 2.10999 A34 1.99299 0.00003 0.00000 0.00018 0.00017 1.99316 D1 -1.38584 0.00002 0.00000 0.00013 0.00012 -1.38572 D2 2.14975 -0.00006 0.00000 -0.01033 -0.01034 2.13940 D3 2.73360 0.00005 0.00000 0.00721 0.00721 2.74081 D4 -0.59124 0.00007 0.00000 0.00870 0.00870 -0.58253 D5 0.01530 -0.00003 0.00000 -0.00395 -0.00395 0.01135 D6 2.97365 -0.00001 0.00000 -0.00245 -0.00246 2.97119 D7 -1.91605 0.00001 0.00000 -0.00405 -0.00405 -1.92010 D8 1.04230 0.00002 0.00000 -0.00255 -0.00256 1.03974 D9 1.04842 -0.00001 0.00000 0.00802 0.00802 1.05644 D10 -0.94329 -0.00001 0.00000 0.00567 0.00567 -0.93761 D11 -3.08842 0.00000 0.00000 0.00735 0.00735 -3.08107 D12 -3.05604 -0.00003 0.00000 0.00858 0.00857 -3.04747 D13 1.23544 -0.00002 0.00000 0.00623 0.00622 1.24166 D14 -0.90969 -0.00002 0.00000 0.00791 0.00790 -0.90179 D15 2.15249 0.00001 0.00000 0.00736 0.00738 2.15987 D16 -2.96046 -0.00004 0.00000 -0.00409 -0.00409 -2.96455 D17 0.00230 0.00000 0.00000 -0.00443 -0.00442 -0.00212 D18 0.00112 -0.00003 0.00000 -0.00265 -0.00265 -0.00153 D19 2.96388 0.00001 0.00000 -0.00298 -0.00298 2.96090 D20 -2.96548 -0.00013 0.00000 -0.00844 -0.00843 -2.97391 D21 0.58216 -0.00002 0.00000 0.00171 0.00171 0.58387 D22 -1.03862 -0.00004 0.00000 -0.00218 -0.00217 -1.04079 D23 -0.00598 -0.00009 0.00000 -0.00870 -0.00869 -0.01467 D24 -2.74153 0.00002 0.00000 0.00146 0.00145 -2.74007 D25 1.92088 0.00000 0.00000 -0.00244 -0.00243 1.91845 D26 0.90792 -0.00005 0.00000 0.00713 0.00712 0.91504 D27 -1.23645 -0.00002 0.00000 0.00661 0.00660 -1.22985 D28 3.05371 -0.00005 0.00000 0.00648 0.00648 3.06019 D29 3.08653 -0.00002 0.00000 0.00792 0.00793 3.09446 D30 0.94216 0.00000 0.00000 0.00741 0.00741 0.94957 D31 -1.05086 -0.00002 0.00000 0.00728 0.00728 -1.04357 D32 -2.15321 -0.00002 0.00000 0.00618 0.00617 -2.14703 D33 0.00086 -0.00001 0.00000 -0.00860 -0.00859 -0.00773 D34 -0.45528 -0.00002 0.00000 -0.00829 -0.00828 -0.46356 D35 1.78695 -0.00003 0.00000 -0.00248 -0.00248 1.78448 D36 -1.77586 -0.00002 0.00000 -0.01130 -0.01128 -1.78715 D37 0.45773 -0.00001 0.00000 -0.00689 -0.00691 0.45082 D38 0.00159 -0.00002 0.00000 -0.00659 -0.00660 -0.00500 D39 2.24382 -0.00003 0.00000 -0.00077 -0.00080 2.24303 D40 -1.31899 -0.00002 0.00000 -0.00959 -0.00960 -1.32859 D41 1.78624 -0.00003 0.00000 -0.01362 -0.01364 1.77260 D42 1.33009 -0.00004 0.00000 -0.01332 -0.01332 1.31677 D43 -2.71086 -0.00006 0.00000 -0.00751 -0.00752 -2.71838 D44 0.00951 -0.00005 0.00000 -0.01633 -0.01633 -0.00681 D45 -1.79269 0.00004 0.00000 -0.00016 -0.00016 -1.79285 D46 -2.24883 0.00003 0.00000 0.00014 0.00016 -2.24867 D47 -0.00660 0.00002 0.00000 0.00596 0.00596 -0.00064 D48 2.71377 0.00003 0.00000 -0.00286 -0.00285 2.71092 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.015825 0.001800 NO RMS Displacement 0.004497 0.001200 NO Predicted change in Energy=-6.165320D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.814943 -0.169233 -0.011898 2 1 0 -3.048142 0.252234 0.960864 3 1 0 -3.111671 -1.204686 -0.113286 4 6 0 -1.840264 0.372648 -0.824453 5 1 0 -1.363515 -0.239582 -1.589527 6 6 0 -1.598999 1.762740 -0.832660 7 1 0 -0.944254 2.169731 -1.602749 8 6 0 -2.334560 2.610390 -0.029864 9 1 0 -2.263359 3.684168 -0.142082 10 1 0 -2.694858 2.302977 0.946888 11 6 0 -4.514945 0.852447 -0.748725 12 1 0 -5.114760 0.402026 0.032032 13 1 0 -4.465543 0.272485 -1.662324 14 6 0 -4.275502 2.213255 -0.763957 15 1 0 -4.034092 2.720487 -1.690290 16 1 0 -4.687933 2.858941 0.001229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085487 0.000000 3 H 1.081893 1.811201 0.000000 4 C 1.379811 2.158894 2.147141 0.000000 5 H 2.144879 3.095859 2.483297 1.089703 0.000000 6 C 2.425838 2.756515 3.407536 1.410898 2.153508 7 H 3.391318 3.830830 4.278188 2.153622 2.445556 8 C 2.820885 2.655493 3.894313 2.425529 3.390843 9 H 3.894854 3.689248 4.961991 3.407463 4.277923 10 H 2.654339 2.080998 3.688009 2.755749 3.830207 11 C 2.115833 2.331193 2.569972 2.718430 3.439620 12 H 2.370111 2.270700 2.571965 3.384783 4.136780 13 H 2.375605 2.981702 2.532690 2.757562 3.144851 14 C 2.893972 2.885658 3.668814 3.053175 3.895849 15 H 3.557219 3.754063 4.329525 3.327898 3.988000 16 H 3.560632 3.225637 4.360136 3.869447 4.814884 6 7 8 9 10 6 C 0.000000 7 H 1.089665 0.000000 8 C 1.379870 2.145017 0.000000 9 H 2.147127 2.483366 1.081971 0.000000 10 H 2.158601 3.095646 1.085525 1.811004 0.000000 11 C 3.055883 3.900568 2.891575 3.668283 2.879559 12 H 3.867792 4.815643 3.551087 4.351237 3.210375 13 H 3.335608 4.000321 3.559749 4.335935 3.750495 14 C 2.715024 3.435503 2.112786 2.568858 2.330982 15 H 2.753632 3.139761 2.378560 2.541874 2.987068 16 H 3.382092 4.130726 2.366666 2.565170 2.275020 11 12 13 14 15 11 C 0.000000 12 H 1.082700 0.000000 13 H 1.083263 1.819094 0.000000 14 C 1.381797 2.149071 2.147037 0.000000 15 H 2.146471 3.083748 2.485890 1.083354 0.000000 16 H 2.149040 2.493905 3.083281 1.082830 1.818767 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383396 1.410688 0.508171 2 1 0 -0.065877 1.043137 1.478928 3 1 0 -0.272083 2.481099 0.397173 4 6 0 -1.261793 0.702287 -0.285847 5 1 0 -1.849018 1.217086 -1.045848 6 6 0 -1.258739 -0.708607 -0.283698 7 1 0 -1.844791 -1.228461 -1.041105 8 6 0 -0.375292 -1.410185 0.510878 9 1 0 -0.261141 -2.480874 0.404793 10 1 0 -0.058795 -1.037849 1.480187 11 6 0 1.456406 0.693315 -0.251604 12 1 0 1.981005 1.246513 0.517165 13 1 0 1.293337 1.249217 -1.166940 14 6 0 1.456075 -0.688473 -0.256645 15 1 0 1.292037 -1.236653 -1.176561 16 1 0 1.985758 -1.247356 0.504674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991869 3.8671638 2.4557436 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 144.0515405121 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: "H:\Year 3\Transition state labs\Exercise 1\tsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 0.000699 -0.000215 -0.016662 Ang= 1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112861812996 A.U. after 13 cycles NFock= 12 Conv=0.64D-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 -0.000046654 0.000099316 -0.000070152 2 1 0.000107736 -0.000012109 0.000046655 3 1 0.000012712 -0.000006995 0.000009811 4 6 -0.000052601 -0.000184978 0.000054120 5 1 0.000015542 -0.000007906 0.000011368 6 6 0.000012383 0.000078497 -0.000023434 7 1 0.000008809 0.000001606 0.000000798 8 6 -0.000005025 -0.000009566 0.000014873 9 1 -0.000067795 -0.000011995 -0.000056097 10 1 0.000054360 -0.000010776 0.000074276 11 6 0.000217238 -0.000081083 0.000003275 12 1 -0.000098652 0.000001914 -0.000045256 13 1 -0.000063359 0.000009893 -0.000022752 14 6 -0.000111871 0.000079675 -0.000014250 15 1 0.000024498 0.000043330 0.000004012 16 1 -0.000007321 0.000011178 0.000012752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217238 RMS 0.000062482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106436 RMS 0.000026334 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08512 0.00227 0.00567 0.00672 0.00800 Eigenvalues --- 0.01146 0.01294 0.01461 0.01516 0.01833 Eigenvalues --- 0.02088 0.02290 0.02541 0.02708 0.02996 Eigenvalues --- 0.03297 0.03735 0.04294 0.04423 0.04798 Eigenvalues --- 0.05613 0.06129 0.06363 0.06972 0.09011 Eigenvalues --- 0.10754 0.10976 0.12047 0.21800 0.22751 Eigenvalues --- 0.24986 0.26102 0.26419 0.27070 0.27228 Eigenvalues --- 0.27316 0.27669 0.27953 0.39850 0.61371 Eigenvalues --- 0.62932 0.69314 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D4 1 -0.56193 -0.50423 0.22409 0.19526 -0.19099 D3 A6 D43 D48 R8 1 -0.16541 -0.16449 0.14937 -0.14735 -0.13844 RFO step: Lambda0=3.418514970D-08 Lambda=-3.04792782D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00249416 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00000471 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05127 -0.00001 0.00000 0.00010 0.00011 2.05138 R2 2.04448 0.00000 0.00000 0.00006 0.00006 2.04454 R3 2.60747 -0.00009 0.00000 -0.00004 -0.00004 2.60743 R4 3.99835 0.00000 0.00000 -0.00197 -0.00197 3.99637 R5 4.40532 0.00002 0.00000 0.00306 0.00306 4.40838 R6 4.29100 0.00005 0.00000 0.00756 0.00756 4.29856 R7 2.05924 0.00000 0.00000 -0.00009 -0.00009 2.05916 R8 2.66621 0.00011 0.00000 0.00044 0.00044 2.66665 R9 2.05917 0.00001 0.00000 0.00000 0.00000 2.05917 R10 2.60758 0.00003 0.00000 -0.00024 -0.00024 2.60734 R11 2.04463 -0.00001 0.00000 -0.00012 -0.00012 2.04451 R12 2.05134 0.00003 0.00000 0.00010 0.00010 2.05144 R13 3.99259 -0.00005 0.00000 0.00317 0.00317 3.99576 R14 4.40492 0.00005 0.00000 0.00417 0.00417 4.40909 R15 2.04601 0.00001 0.00000 0.00017 0.00017 2.04617 R16 2.04707 0.00001 0.00000 0.00013 0.00013 2.04720 R17 2.61122 0.00006 0.00000 -0.00009 -0.00009 2.61113 R18 2.04724 0.00002 0.00000 -0.00006 -0.00006 2.04718 R19 2.04625 0.00002 0.00000 -0.00008 -0.00008 2.04617 A1 1.97868 0.00002 0.00000 -0.00003 -0.00003 1.97865 A2 2.12587 -0.00001 0.00000 -0.00076 -0.00076 2.12511 A3 2.11112 -0.00002 0.00000 -0.00003 -0.00003 2.11109 A4 1.78150 0.00001 0.00000 -0.00005 -0.00005 1.78145 A5 1.74451 0.00001 0.00000 -0.00032 -0.00032 1.74419 A6 1.42485 -0.00002 0.00000 -0.00426 -0.00426 1.42059 A7 2.09654 0.00001 0.00000 0.00034 0.00034 2.09688 A8 2.10732 -0.00002 0.00000 -0.00056 -0.00056 2.10675 A9 2.06536 0.00001 0.00000 0.00016 0.00016 2.06552 A10 2.06559 0.00000 0.00000 -0.00011 -0.00011 2.06548 A11 2.10679 -0.00001 0.00000 -0.00005 -0.00005 2.10674 A12 2.09674 0.00001 0.00000 0.00015 0.00016 2.09689 A13 2.11090 0.00002 0.00000 0.00037 0.00037 2.11127 A14 2.12523 -0.00002 0.00000 -0.00005 -0.00005 2.12518 A15 1.74375 0.00002 0.00000 0.00008 0.00008 1.74383 A16 1.97819 0.00000 0.00000 0.00041 0.00040 1.97859 A17 1.78336 -0.00007 0.00000 -0.00267 -0.00267 1.78068 A18 1.56391 0.00001 0.00000 0.00009 0.00009 1.56400 A19 1.56933 0.00001 0.00000 0.00226 0.00227 1.57160 A20 1.91787 0.00002 0.00000 0.00038 0.00038 1.91825 A21 2.03975 0.00001 0.00000 0.00255 0.00255 2.04230 A22 1.72401 0.00000 0.00000 -0.00186 -0.00187 1.72214 A23 1.99403 0.00000 0.00000 -0.00065 -0.00065 1.99338 A24 2.11023 -0.00003 0.00000 -0.00016 -0.00016 2.11007 A25 2.10604 0.00002 0.00000 -0.00032 -0.00032 2.10572 A26 1.91822 -0.00003 0.00000 -0.00073 -0.00073 1.91748 A27 1.57517 0.00000 0.00000 -0.00260 -0.00260 1.57257 A28 1.56309 0.00002 0.00000 0.00104 0.00104 1.56413 A29 1.71865 -0.00003 0.00000 0.00133 0.00132 1.71998 A30 2.04705 0.00000 0.00000 -0.00345 -0.00345 2.04360 A31 1.28353 0.00001 0.00000 -0.00024 -0.00024 1.28329 A32 2.10497 0.00002 0.00000 0.00072 0.00072 2.10569 A33 2.10999 0.00001 0.00000 0.00027 0.00028 2.11027 A34 1.99316 -0.00002 0.00000 -0.00008 -0.00008 1.99308 D1 -1.38572 -0.00001 0.00000 0.00027 0.00026 -1.38546 D2 2.13940 0.00002 0.00000 0.00248 0.00248 2.14188 D3 2.74081 -0.00002 0.00000 -0.00176 -0.00176 2.73905 D4 -0.58253 -0.00003 0.00000 -0.00214 -0.00214 -0.58468 D5 0.01135 0.00001 0.00000 0.00063 0.00063 0.01198 D6 2.97119 0.00000 0.00000 0.00025 0.00025 2.97144 D7 -1.92010 -0.00001 0.00000 0.00094 0.00094 -1.91916 D8 1.03974 -0.00002 0.00000 0.00056 0.00055 1.04029 D9 1.05644 0.00000 0.00000 -0.00504 -0.00504 1.05140 D10 -0.93761 0.00000 0.00000 -0.00437 -0.00437 -0.94199 D11 -3.08107 -0.00003 0.00000 -0.00509 -0.00509 -3.08615 D12 -3.04747 -0.00002 0.00000 -0.00522 -0.00522 -3.05269 D13 1.24166 -0.00002 0.00000 -0.00455 -0.00455 1.23711 D14 -0.90179 -0.00004 0.00000 -0.00526 -0.00526 -0.90705 D15 2.15987 -0.00002 0.00000 -0.00524 -0.00524 2.15463 D16 -2.96455 0.00002 0.00000 0.00208 0.00208 -2.96246 D17 -0.00212 0.00002 0.00000 0.00201 0.00202 -0.00011 D18 -0.00153 0.00001 0.00000 0.00173 0.00173 0.00020 D19 2.96090 0.00001 0.00000 0.00166 0.00166 2.96256 D20 -2.97391 0.00004 0.00000 0.00262 0.00262 -2.97129 D21 0.58387 0.00003 0.00000 0.00042 0.00042 0.58430 D22 -1.04079 -0.00003 0.00000 -0.00047 -0.00047 -1.04126 D23 -0.01467 0.00004 0.00000 0.00253 0.00253 -0.01214 D24 -2.74007 0.00003 0.00000 0.00033 0.00033 -2.73975 D25 1.91845 -0.00003 0.00000 -0.00057 -0.00057 1.91788 D26 0.91504 -0.00001 0.00000 -0.00420 -0.00420 0.91084 D27 -1.22985 -0.00002 0.00000 -0.00368 -0.00369 -1.23354 D28 3.06019 -0.00001 0.00000 -0.00362 -0.00363 3.05657 D29 3.09446 -0.00001 0.00000 -0.00474 -0.00474 3.08972 D30 0.94957 -0.00002 0.00000 -0.00422 -0.00422 0.94535 D31 -1.04357 -0.00001 0.00000 -0.00416 -0.00416 -1.04773 D32 -2.14703 0.00000 0.00000 -0.00409 -0.00410 -2.15113 D33 -0.00773 0.00002 0.00000 0.00558 0.00558 -0.00215 D34 -0.46356 0.00001 0.00000 0.00512 0.00512 -0.45843 D35 1.78448 0.00000 0.00000 0.00215 0.00215 1.78662 D36 -1.78715 0.00002 0.00000 0.00463 0.00463 -1.78252 D37 0.45082 0.00000 0.00000 0.00418 0.00418 0.45500 D38 -0.00500 0.00000 0.00000 0.00372 0.00372 -0.00129 D39 2.24303 -0.00001 0.00000 0.00075 0.00074 2.24377 D40 -1.32859 0.00000 0.00000 0.00323 0.00323 -1.32537 D41 1.77260 0.00003 0.00000 0.00588 0.00588 1.77848 D42 1.31677 0.00002 0.00000 0.00542 0.00542 1.32220 D43 -2.71838 0.00001 0.00000 0.00245 0.00245 -2.71593 D44 -0.00681 0.00003 0.00000 0.00493 0.00493 -0.00188 D45 -1.79285 -0.00002 0.00000 0.00261 0.00261 -1.79024 D46 -2.24867 -0.00002 0.00000 0.00215 0.00215 -2.24652 D47 -0.00064 -0.00004 0.00000 -0.00082 -0.00082 -0.00146 D48 2.71092 -0.00002 0.00000 0.00166 0.00166 2.71259 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.009611 0.001800 NO RMS Displacement 0.002495 0.001200 NO Predicted change in Energy=-1.506773D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815706 -0.168241 -0.010712 2 1 0 -3.047241 0.254294 0.962047 3 1 0 -3.112703 -1.203809 -0.110479 4 6 0 -1.840406 0.371884 -0.823658 5 1 0 -1.363657 -0.241367 -1.587849 6 6 0 -1.599007 1.762179 -0.833408 7 1 0 -0.945392 2.168352 -1.604885 8 6 0 -2.333304 2.610437 -0.030313 9 1 0 -2.264320 3.684052 -0.144821 10 1 0 -2.691859 2.303908 0.947416 11 6 0 -4.513823 0.852060 -0.750795 12 1 0 -5.115787 0.399081 0.026946 13 1 0 -4.462834 0.274802 -1.666100 14 6 0 -4.276829 2.213283 -0.762390 15 1 0 -4.035076 2.723868 -1.686750 16 1 0 -4.689397 2.856244 0.004951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085543 0.000000 3 H 1.081925 1.811259 0.000000 4 C 1.379792 2.158476 2.147131 0.000000 5 H 2.145030 3.095497 2.483562 1.089658 0.000000 6 C 2.425635 2.755858 3.407489 1.411130 2.153779 7 H 3.391037 3.830212 4.278079 2.153756 2.445809 8 C 2.820309 2.654410 3.893887 2.425585 3.391005 9 H 3.893864 3.688002 4.961060 3.407489 4.278135 10 H 2.654217 2.080247 3.687862 2.755792 3.830158 11 C 2.114791 2.332813 2.568996 2.717175 3.437992 12 H 2.369313 2.274700 2.569141 3.384137 4.134757 13 H 2.376895 2.985210 2.535568 2.756132 3.142842 14 C 2.893364 2.884997 3.668337 3.054613 3.897853 15 H 3.558126 3.753764 4.331519 3.330666 3.992353 16 H 3.557875 3.222244 4.356986 3.869805 4.815886 6 7 8 9 10 6 C 0.000000 7 H 1.089664 0.000000 8 C 1.379745 2.144998 0.000000 9 H 2.147182 2.483687 1.081906 0.000000 10 H 2.158502 3.095604 1.085576 1.811234 0.000000 11 C 3.054717 3.898179 2.892342 3.667103 2.882938 12 H 3.868589 4.815120 3.554656 4.353321 3.217305 13 H 3.332742 3.995207 3.558916 4.332521 3.752877 14 C 2.716481 3.436610 2.114463 2.568023 2.333190 15 H 2.754536 3.140294 2.377536 2.536745 2.986541 16 H 3.383834 4.133079 2.369143 2.566845 2.276724 11 12 13 14 15 11 C 0.000000 12 H 1.082788 0.000000 13 H 1.083333 1.818845 0.000000 14 C 1.381748 2.149007 2.146857 0.000000 15 H 2.146830 3.083720 2.486228 1.083321 0.000000 16 H 2.149124 2.493982 3.083437 1.082785 1.818657 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382856 1.409694 0.509248 2 1 0 -0.066970 1.040847 1.480109 3 1 0 -0.271469 2.480302 0.399919 4 6 0 -1.261820 0.702745 -0.285404 5 1 0 -1.849115 1.218450 -1.044671 6 6 0 -1.258590 -0.708381 -0.284826 7 1 0 -1.843384 -1.227352 -1.043806 8 6 0 -0.376340 -1.410608 0.510290 9 1 0 -0.259817 -2.480744 0.401886 10 1 0 -0.061724 -1.039393 1.480698 11 6 0 1.455150 0.693729 -0.253290 12 1 0 1.981059 1.249889 0.512567 13 1 0 1.291087 1.246666 -1.170325 14 6 0 1.457648 -0.688017 -0.254761 15 1 0 1.294238 -1.239558 -1.172739 16 1 0 1.986942 -1.244083 0.508824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993658 3.8663622 2.4558560 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 144.0488728169 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: "H:\Year 3\Transition state labs\Exercise 1\tsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000075 0.000103 -0.000062 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860314703 A.U. after 13 cycles NFock= 12 Conv=0.61D-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 0.000012089 0.000003989 -0.000006795 2 1 -0.000010978 0.000003563 0.000004606 3 1 -0.000003717 0.000004668 0.000000881 4 6 0.000000031 0.000037843 0.000007182 5 1 -0.000002633 0.000003110 -0.000004717 6 6 0.000021486 -0.000071629 -0.000035599 7 1 0.000008598 -0.000001750 0.000005676 8 6 -0.000079949 0.000043649 0.000006708 9 1 0.000031132 0.000010476 0.000006849 10 1 -0.000000364 0.000002821 -0.000004087 11 6 0.000004918 -0.000053454 -0.000001186 12 1 -0.000025813 0.000000013 -0.000012338 13 1 0.000004726 -0.000004154 0.000004810 14 6 0.000043372 0.000021567 0.000023601 15 1 -0.000015885 0.000005486 -0.000016952 16 1 0.000012989 -0.000006198 0.000021360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079949 RMS 0.000023400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053914 RMS 0.000010294 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08520 0.00119 0.00551 0.00670 0.00826 Eigenvalues --- 0.01149 0.01287 0.01474 0.01554 0.01837 Eigenvalues --- 0.02086 0.02304 0.02554 0.02704 0.02998 Eigenvalues --- 0.03303 0.03740 0.04294 0.04423 0.04797 Eigenvalues --- 0.05618 0.06142 0.06360 0.06971 0.09015 Eigenvalues --- 0.10752 0.10975 0.12048 0.21798 0.22750 Eigenvalues --- 0.24985 0.26102 0.26419 0.27069 0.27228 Eigenvalues --- 0.27316 0.27669 0.27952 0.39819 0.61376 Eigenvalues --- 0.62931 0.69312 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D4 1 -0.56483 -0.50161 0.22563 0.19665 -0.19075 A6 D3 D43 D48 R8 1 -0.16589 -0.16529 0.14952 -0.14650 -0.13828 RFO step: Lambda0=1.124660885D-08 Lambda=-4.34545995D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150012 RMS(Int)= 0.00000177 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 0.00001 0.00000 0.00011 0.00011 2.05149 R2 2.04454 0.00000 0.00000 0.00002 0.00002 2.04457 R3 2.60743 0.00000 0.00000 0.00001 0.00001 2.60744 R4 3.99637 -0.00001 0.00000 -0.00149 -0.00149 3.99488 R5 4.40838 -0.00001 0.00000 0.00045 0.00045 4.40883 R6 4.29856 0.00001 0.00000 0.00288 0.00288 4.30144 R7 2.05916 0.00000 0.00000 0.00001 0.00001 2.05916 R8 2.66665 -0.00003 0.00000 -0.00004 -0.00004 2.66661 R9 2.05917 0.00000 0.00000 0.00003 0.00003 2.05920 R10 2.60734 0.00005 0.00000 -0.00009 -0.00009 2.60725 R11 2.04451 0.00001 0.00000 0.00002 0.00002 2.04453 R12 2.05144 0.00000 0.00000 -0.00013 -0.00012 2.05132 R13 3.99576 -0.00001 0.00000 0.00181 0.00181 3.99757 R14 4.40909 -0.00001 0.00000 -0.00141 -0.00141 4.40768 R15 2.04617 0.00000 0.00000 0.00007 0.00007 2.04624 R16 2.04720 0.00000 0.00000 0.00005 0.00005 2.04725 R17 2.61113 0.00004 0.00000 -0.00004 -0.00004 2.61109 R18 2.04718 0.00001 0.00000 -0.00001 -0.00001 2.04717 R19 2.04617 0.00001 0.00000 -0.00004 -0.00004 2.04613 A1 1.97865 -0.00001 0.00000 -0.00007 -0.00007 1.97858 A2 2.12511 0.00001 0.00000 -0.00011 -0.00011 2.12500 A3 2.11109 0.00000 0.00000 0.00005 0.00005 2.11114 A4 1.78145 -0.00001 0.00000 -0.00066 -0.00066 1.78079 A5 1.74419 0.00000 0.00000 0.00008 0.00008 1.74427 A6 1.42059 0.00000 0.00000 -0.00183 -0.00183 1.41876 A7 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A8 2.10675 0.00001 0.00000 0.00006 0.00006 2.10682 A9 2.06552 -0.00001 0.00000 -0.00005 -0.00005 2.06547 A10 2.06548 0.00000 0.00000 -0.00006 -0.00006 2.06542 A11 2.10674 0.00000 0.00000 0.00017 0.00017 2.10691 A12 2.09689 0.00000 0.00000 -0.00005 -0.00005 2.09684 A13 2.11127 0.00000 0.00000 -0.00016 -0.00016 2.11111 A14 2.12518 -0.00001 0.00000 0.00019 0.00019 2.12537 A15 1.74383 -0.00001 0.00000 0.00008 0.00008 1.74392 A16 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A17 1.78068 0.00003 0.00000 0.00133 0.00133 1.78202 A18 1.56400 0.00001 0.00000 0.00018 0.00018 1.56418 A19 1.57160 0.00000 0.00000 0.00132 0.00132 1.57292 A20 1.91825 -0.00001 0.00000 -0.00074 -0.00074 1.91751 A21 2.04230 0.00000 0.00000 0.00157 0.00157 2.04388 A22 1.72214 -0.00001 0.00000 -0.00176 -0.00176 1.72038 A23 1.99338 -0.00001 0.00000 -0.00034 -0.00034 1.99304 A24 2.11007 0.00000 0.00000 0.00015 0.00015 2.11022 A25 2.10572 0.00000 0.00000 -0.00011 -0.00011 2.10561 A26 1.91748 0.00001 0.00000 0.00084 0.00084 1.91832 A27 1.57257 0.00000 0.00000 -0.00093 -0.00093 1.57165 A28 1.56413 -0.00001 0.00000 -0.00041 -0.00041 1.56372 A29 1.71998 0.00001 0.00000 0.00196 0.00196 1.72194 A30 2.04360 0.00000 0.00000 -0.00115 -0.00115 2.04246 A31 1.28329 -0.00001 0.00000 -0.00164 -0.00164 1.28166 A32 2.10569 -0.00001 0.00000 -0.00001 -0.00001 2.10568 A33 2.11027 0.00000 0.00000 -0.00008 -0.00007 2.11019 A34 1.99308 0.00001 0.00000 0.00027 0.00027 1.99335 D1 -1.38546 0.00000 0.00000 0.00103 0.00102 -1.38443 D2 2.14188 0.00000 0.00000 0.00137 0.00137 2.14325 D3 2.73905 0.00000 0.00000 0.00005 0.00005 2.73910 D4 -0.58468 0.00000 0.00000 -0.00003 -0.00003 -0.58471 D5 0.01198 0.00000 0.00000 0.00045 0.00045 0.01243 D6 2.97144 0.00000 0.00000 0.00037 0.00037 2.97181 D7 -1.91916 0.00000 0.00000 0.00119 0.00119 -1.91797 D8 1.04029 0.00001 0.00000 0.00111 0.00111 1.04141 D9 1.05140 0.00000 0.00000 -0.00263 -0.00263 1.04877 D10 -0.94199 0.00000 0.00000 -0.00227 -0.00227 -0.94426 D11 -3.08615 0.00000 0.00000 -0.00255 -0.00255 -3.08870 D12 -3.05269 0.00000 0.00000 -0.00278 -0.00278 -3.05547 D13 1.23711 0.00000 0.00000 -0.00243 -0.00243 1.23468 D14 -0.90705 0.00000 0.00000 -0.00271 -0.00270 -0.90976 D15 2.15463 0.00001 0.00000 -0.00254 -0.00254 2.15209 D16 -2.96246 -0.00001 0.00000 -0.00045 -0.00045 -2.96291 D17 -0.00011 0.00000 0.00000 -0.00009 -0.00009 -0.00020 D18 0.00020 0.00000 0.00000 -0.00052 -0.00052 -0.00032 D19 2.96256 0.00000 0.00000 -0.00017 -0.00017 2.96239 D20 -2.97129 -0.00002 0.00000 -0.00016 -0.00016 -2.97144 D21 0.58430 0.00000 0.00000 -0.00033 -0.00033 0.58397 D22 -1.04126 0.00001 0.00000 0.00149 0.00149 -1.03977 D23 -0.01214 -0.00001 0.00000 0.00020 0.00020 -0.01194 D24 -2.73975 0.00001 0.00000 0.00003 0.00003 -2.73972 D25 1.91788 0.00001 0.00000 0.00184 0.00184 1.91973 D26 0.91084 -0.00001 0.00000 -0.00312 -0.00312 0.90772 D27 -1.23354 0.00000 0.00000 -0.00290 -0.00290 -1.23644 D28 3.05657 -0.00001 0.00000 -0.00318 -0.00318 3.05339 D29 3.08972 -0.00001 0.00000 -0.00278 -0.00278 3.08694 D30 0.94535 0.00000 0.00000 -0.00257 -0.00257 0.94278 D31 -1.04773 -0.00001 0.00000 -0.00285 -0.00285 -1.05058 D32 -2.15113 0.00000 0.00000 -0.00279 -0.00279 -2.15392 D33 -0.00215 0.00000 0.00000 0.00322 0.00322 0.00106 D34 -0.45843 0.00000 0.00000 0.00243 0.00243 -0.45601 D35 1.78662 0.00000 0.00000 0.00261 0.00261 1.78923 D36 -1.78252 0.00000 0.00000 0.00320 0.00320 -1.77932 D37 0.45500 0.00000 0.00000 0.00260 0.00260 0.45760 D38 -0.00129 0.00000 0.00000 0.00181 0.00181 0.00053 D39 2.24377 0.00001 0.00000 0.00200 0.00200 2.24577 D40 -1.32537 0.00000 0.00000 0.00258 0.00258 -1.32278 D41 1.77848 0.00000 0.00000 0.00301 0.00301 1.78149 D42 1.32220 0.00000 0.00000 0.00222 0.00222 1.32442 D43 -2.71593 0.00001 0.00000 0.00241 0.00241 -2.71352 D44 -0.00188 0.00001 0.00000 0.00299 0.00299 0.00111 D45 -1.79024 0.00000 0.00000 0.00211 0.00211 -1.78812 D46 -2.24652 0.00000 0.00000 0.00132 0.00132 -2.24520 D47 -0.00146 0.00001 0.00000 0.00151 0.00151 0.00005 D48 2.71259 0.00001 0.00000 0.00209 0.00209 2.71468 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005589 0.001800 NO RMS Displacement 0.001500 0.001200 NO Predicted change in Energy=-2.116397D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.816270 -0.167444 -0.010210 2 1 0 -3.047544 0.255629 0.962442 3 1 0 -3.113538 -1.203007 -0.109351 4 6 0 -1.840703 0.371951 -0.823328 5 1 0 -1.364284 -0.241787 -1.587339 6 6 0 -1.598608 1.762098 -0.833623 7 1 0 -0.944423 2.167528 -1.605031 8 6 0 -2.332418 2.611203 -0.031063 9 1 0 -2.262529 3.684706 -0.146161 10 1 0 -2.691570 2.305512 0.946637 11 6 0 -4.513714 0.851219 -0.751834 12 1 0 -5.116650 0.396720 0.024314 13 1 0 -4.461800 0.275448 -1.668056 14 6 0 -4.277400 2.212558 -0.761224 15 1 0 -4.036658 2.724881 -1.684883 16 1 0 -4.689234 2.853811 0.007909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085601 0.000000 3 H 1.081937 1.811274 0.000000 4 C 1.379797 2.158465 2.147176 0.000000 5 H 2.145024 3.095508 2.483603 1.089662 0.000000 6 C 2.425663 2.755851 3.407555 1.411108 2.153730 7 H 3.391071 3.830195 4.278157 2.153712 2.445690 8 C 2.820536 2.654653 3.894159 2.425637 3.390993 9 H 3.894120 3.688335 4.961382 3.407468 4.277989 10 H 2.654546 2.080622 3.688207 2.755977 3.830334 11 C 2.114001 2.333050 2.567708 2.716579 3.436808 12 H 2.368802 2.276223 2.566993 3.383924 4.133446 13 H 2.377473 2.986642 2.536376 2.755545 3.141441 14 C 2.891942 2.883251 3.666824 3.054371 3.897759 15 H 3.558008 3.752849 4.331600 3.331783 3.994023 16 H 3.554758 3.218203 4.353659 3.868425 4.814856 6 7 8 9 10 6 C 0.000000 7 H 1.089680 0.000000 8 C 1.379695 2.144937 0.000000 9 H 2.147048 2.483452 1.081916 0.000000 10 H 2.158516 3.095573 1.085510 1.811204 0.000000 11 C 3.055198 3.898777 2.893978 3.669241 2.884438 12 H 3.870005 4.816431 3.557942 4.357284 3.221053 13 H 3.332308 3.994481 3.559461 4.333128 3.753864 14 C 2.717367 3.438427 2.115422 2.570064 2.332442 15 H 2.756027 3.143078 2.377494 2.537019 2.984967 16 H 3.384078 4.134751 2.369590 2.569634 2.274314 11 12 13 14 15 11 C 0.000000 12 H 1.082824 0.000000 13 H 1.083361 1.818696 0.000000 14 C 1.381729 2.149111 2.146798 0.000000 15 H 2.146805 3.083516 2.486111 1.083318 0.000000 16 H 2.149044 2.494043 3.083592 1.082764 1.818796 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370421 1.412031 0.510046 2 1 0 -0.057780 1.039789 1.480727 3 1 0 -0.249853 2.481742 0.401564 4 6 0 -1.255625 0.713262 -0.284923 5 1 0 -1.838365 1.234534 -1.043905 6 6 0 -1.264855 -0.697815 -0.285177 7 1 0 -1.854634 -1.211102 -1.044190 8 6 0 -0.388824 -1.408445 0.509263 9 1 0 -0.282129 -2.479534 0.400055 10 1 0 -0.070401 -1.040795 1.479712 11 6 0 1.460605 0.682453 -0.254192 12 1 0 1.991810 1.235705 0.510165 13 1 0 1.300463 1.235305 -1.172004 14 6 0 1.452330 -0.699251 -0.253761 15 1 0 1.285628 -1.250762 -1.171161 16 1 0 1.976002 -1.258288 0.511500 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992526 3.8661125 2.4555807 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 144.0467238346 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: "H:\Year 3\Transition state labs\Exercise 1\tsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000167 0.000003 0.004142 Ang= -0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860295165 A.U. after 13 cycles NFock= 12 Conv=0.24D-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 -0.000015209 -0.000016941 0.000008001 2 1 -0.000014205 0.000000397 -0.000016497 3 1 0.000013673 -0.000004114 0.000002346 4 6 0.000012002 -0.000000524 -0.000004025 5 1 0.000001188 -0.000000160 0.000000004 6 6 0.000009656 -0.000027516 -0.000029575 7 1 -0.000003212 -0.000000276 -0.000004440 8 6 -0.000016512 0.000007389 0.000021630 9 1 -0.000020417 -0.000002621 -0.000006039 10 1 0.000009336 -0.000005075 0.000022872 11 6 0.000020559 -0.000030119 0.000015927 12 1 0.000008774 0.000010365 0.000006531 13 1 0.000009010 -0.000001894 0.000004328 14 6 -0.000021026 0.000055080 -0.000028518 15 1 0.000012580 0.000008599 0.000005787 16 1 -0.000006198 0.000007409 0.000001668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055080 RMS 0.000015572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043381 RMS 0.000009458 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08531 0.00077 0.00572 0.00647 0.00845 Eigenvalues --- 0.01153 0.01286 0.01477 0.01582 0.01843 Eigenvalues --- 0.02081 0.02320 0.02569 0.02701 0.02993 Eigenvalues --- 0.03314 0.03747 0.04293 0.04423 0.04788 Eigenvalues --- 0.05625 0.06145 0.06358 0.06971 0.09025 Eigenvalues --- 0.10752 0.10975 0.12049 0.21798 0.22752 Eigenvalues --- 0.24985 0.26102 0.26419 0.27069 0.27228 Eigenvalues --- 0.27315 0.27669 0.27952 0.39775 0.61375 Eigenvalues --- 0.62927 0.69276 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D4 1 -0.57046 -0.49723 0.22712 0.19811 -0.18752 A6 D3 D43 D48 R8 1 -0.16566 -0.16239 0.15113 -0.14295 -0.13893 RFO step: Lambda0=4.147462679D-09 Lambda=-2.71917002D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060286 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05149 0.00000 0.00000 -0.00007 -0.00007 2.05141 R2 2.04457 0.00000 0.00000 -0.00003 -0.00003 2.04454 R3 2.60744 0.00001 0.00000 -0.00007 -0.00007 2.60737 R4 3.99488 0.00000 0.00000 0.00128 0.00128 3.99616 R5 4.40883 -0.00001 0.00000 -0.00074 -0.00074 4.40809 R6 4.30144 -0.00001 0.00000 -0.00159 -0.00159 4.29985 R7 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R8 2.66661 0.00000 0.00000 -0.00001 -0.00001 2.66660 R9 2.05920 0.00000 0.00000 -0.00001 -0.00001 2.05918 R10 2.60725 0.00004 0.00000 0.00012 0.00012 2.60737 R11 2.04453 0.00000 0.00000 0.00001 0.00001 2.04453 R12 2.05132 0.00001 0.00000 0.00010 0.00010 2.05141 R13 3.99757 -0.00003 0.00000 -0.00126 -0.00126 3.99631 R14 4.40768 0.00002 0.00000 0.00100 0.00100 4.40868 R15 2.04624 0.00000 0.00000 -0.00004 -0.00004 2.04620 R16 2.04725 0.00000 0.00000 -0.00005 -0.00005 2.04720 R17 2.61109 0.00004 0.00000 0.00004 0.00004 2.61113 R18 2.04717 0.00000 0.00000 0.00002 0.00002 2.04719 R19 2.04613 0.00001 0.00000 0.00006 0.00006 2.04619 A1 1.97858 0.00000 0.00000 -0.00001 -0.00001 1.97857 A2 2.12500 0.00000 0.00000 0.00022 0.00022 2.12523 A3 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A4 1.78079 0.00001 0.00000 0.00088 0.00088 1.78166 A5 1.74427 -0.00001 0.00000 -0.00041 -0.00041 1.74387 A6 1.41876 0.00000 0.00000 0.00094 0.00094 1.41970 A7 2.09686 0.00000 0.00000 0.00001 0.00001 2.09687 A8 2.10682 -0.00001 0.00000 0.00000 0.00000 2.10681 A9 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 A10 2.06542 0.00000 0.00000 0.00001 0.00001 2.06542 A11 2.10691 0.00000 0.00000 -0.00001 -0.00001 2.10689 A12 2.09684 0.00000 0.00000 -0.00001 -0.00001 2.09683 A13 2.11111 0.00001 0.00000 0.00001 0.00001 2.11112 A14 2.12537 0.00000 0.00000 -0.00017 -0.00017 2.12520 A15 1.74392 0.00000 0.00000 0.00022 0.00022 1.74414 A16 1.97862 0.00000 0.00000 0.00004 0.00004 1.97866 A17 1.78202 -0.00002 0.00000 -0.00102 -0.00102 1.78100 A18 1.56418 0.00000 0.00000 -0.00039 -0.00039 1.56379 A19 1.57292 -0.00001 0.00000 -0.00064 -0.00064 1.57228 A20 1.91751 0.00002 0.00000 0.00055 0.00055 1.91806 A21 2.04388 -0.00001 0.00000 -0.00058 -0.00058 2.04329 A22 1.72038 0.00001 0.00000 0.00049 0.00049 1.72087 A23 1.99304 0.00000 0.00000 0.00020 0.00020 1.99324 A24 2.11022 -0.00001 0.00000 -0.00009 -0.00009 2.11013 A25 2.10561 0.00000 0.00000 0.00008 0.00008 2.10569 A26 1.91832 -0.00002 0.00000 -0.00056 -0.00056 1.91775 A27 1.57165 0.00000 0.00000 0.00025 0.00025 1.57189 A28 1.56372 0.00001 0.00000 0.00055 0.00055 1.56426 A29 1.72194 -0.00002 0.00000 -0.00052 -0.00052 1.72142 A30 2.04246 0.00000 0.00000 0.00018 0.00018 2.04264 A31 1.28166 0.00001 0.00000 0.00059 0.00059 1.28225 A32 2.10568 0.00001 0.00000 0.00014 0.00014 2.10582 A33 2.11019 0.00000 0.00000 -0.00008 -0.00008 2.11011 A34 1.99335 -0.00001 0.00000 -0.00014 -0.00014 1.99322 D1 -1.38443 -0.00001 0.00000 -0.00050 -0.00050 -1.38494 D2 2.14325 -0.00001 0.00000 -0.00105 -0.00105 2.14219 D3 2.73910 0.00000 0.00000 0.00048 0.00048 2.73958 D4 -0.58471 0.00000 0.00000 0.00048 0.00048 -0.58423 D5 0.01243 0.00000 0.00000 -0.00011 -0.00011 0.01232 D6 2.97181 0.00000 0.00000 -0.00012 -0.00012 2.97169 D7 -1.91797 -0.00001 0.00000 -0.00091 -0.00091 -1.91889 D8 1.04141 -0.00001 0.00000 -0.00091 -0.00091 1.04049 D9 1.04877 0.00000 0.00000 0.00000 0.00000 1.04877 D10 -0.94426 0.00000 0.00000 -0.00020 -0.00020 -0.94447 D11 -3.08870 0.00000 0.00000 -0.00014 -0.00014 -3.08885 D12 -3.05547 0.00000 0.00000 0.00016 0.00016 -3.05532 D13 1.23468 0.00000 0.00000 -0.00005 -0.00005 1.23463 D14 -0.90976 -0.00001 0.00000 0.00001 0.00001 -0.90975 D15 2.15209 0.00000 0.00000 0.00001 0.00001 2.15210 D16 -2.96291 0.00000 0.00000 0.00081 0.00081 -2.96210 D17 -0.00020 0.00001 0.00000 0.00070 0.00070 0.00050 D18 -0.00032 0.00000 0.00000 0.00081 0.00081 0.00049 D19 2.96239 0.00000 0.00000 0.00069 0.00069 2.96308 D20 -2.97144 0.00001 0.00000 0.00001 0.00001 -2.97143 D21 0.58397 0.00000 0.00000 0.00035 0.00035 0.58432 D22 -1.03977 -0.00002 0.00000 -0.00109 -0.00109 -1.04087 D23 -0.01194 0.00001 0.00000 -0.00011 -0.00011 -0.01205 D24 -2.73972 0.00000 0.00000 0.00023 0.00023 -2.73949 D25 1.91973 -0.00002 0.00000 -0.00121 -0.00121 1.91852 D26 0.90772 0.00000 0.00000 0.00015 0.00015 0.90787 D27 -1.23644 0.00000 0.00000 0.00003 0.00003 -1.23641 D28 3.05339 0.00000 0.00000 0.00016 0.00016 3.05355 D29 3.08694 0.00000 0.00000 -0.00013 -0.00013 3.08682 D30 0.94278 0.00000 0.00000 -0.00025 -0.00025 0.94253 D31 -1.05058 0.00000 0.00000 -0.00011 -0.00011 -1.05069 D32 -2.15392 0.00000 0.00000 -0.00012 -0.00012 -2.15404 D33 0.00106 0.00000 0.00000 0.00008 0.00008 0.00115 D34 -0.45601 0.00000 0.00000 0.00021 0.00021 -0.45580 D35 1.78923 -0.00001 0.00000 0.00008 0.00008 1.78931 D36 -1.77932 0.00000 0.00000 -0.00018 -0.00018 -1.77950 D37 0.45760 0.00000 0.00000 0.00017 0.00017 0.45777 D38 0.00053 0.00000 0.00000 0.00029 0.00029 0.00082 D39 2.24577 -0.00001 0.00000 0.00016 0.00016 2.24593 D40 -1.32278 0.00000 0.00000 -0.00009 -0.00009 -1.32288 D41 1.78149 0.00000 0.00000 -0.00008 -0.00008 1.78141 D42 1.32442 0.00000 0.00000 0.00004 0.00004 1.32446 D43 -2.71352 0.00000 0.00000 -0.00009 -0.00009 -2.71361 D44 0.00111 0.00000 0.00000 -0.00035 -0.00035 0.00076 D45 -1.78812 0.00000 0.00000 0.00047 0.00047 -1.78765 D46 -2.24520 0.00000 0.00000 0.00059 0.00059 -2.24460 D47 0.00005 -0.00001 0.00000 0.00047 0.00047 0.00051 D48 2.71468 0.00000 0.00000 0.00021 0.00021 2.71489 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001996 0.001800 NO RMS Displacement 0.000603 0.001200 YES Predicted change in Energy=-1.338855D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815965 -0.167967 -0.010076 2 1 0 -3.048090 0.255400 0.962201 3 1 0 -3.112820 -1.203654 -0.109012 4 6 0 -1.840497 0.371579 -0.823151 5 1 0 -1.363642 -0.242197 -1.586870 6 6 0 -1.599021 1.761828 -0.833852 7 1 0 -0.945479 2.167403 -1.605719 8 6 0 -2.332866 2.610801 -0.031071 9 1 0 -2.263530 3.684318 -0.146416 10 1 0 -2.691080 2.305071 0.947017 11 6 0 -4.513474 0.851828 -0.751925 12 1 0 -5.116299 0.397285 0.024252 13 1 0 -4.461054 0.275990 -1.668044 14 6 0 -4.277346 2.213222 -0.761225 15 1 0 -4.036640 2.725769 -1.684779 16 1 0 -4.689537 2.854352 0.007866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085562 0.000000 3 H 1.081924 1.811223 0.000000 4 C 1.379761 2.158532 2.147128 0.000000 5 H 2.145002 3.095599 2.483563 1.089669 0.000000 6 C 2.425628 2.755890 3.407501 1.411105 2.153731 7 H 3.390981 3.830266 4.278028 2.153707 2.445688 8 C 2.820528 2.654438 3.894158 2.425682 3.391092 9 H 3.894082 3.688094 4.961347 3.407516 4.278110 10 H 2.654720 2.080585 3.688389 2.755971 3.830306 11 C 2.114677 2.332660 2.569081 2.716711 3.437363 12 H 2.369014 2.275383 2.568014 3.383731 4.133653 13 H 2.377451 2.985813 2.537255 2.755050 3.141507 14 C 2.893082 2.883459 3.668317 3.055113 3.898774 15 H 3.559268 3.753193 4.333227 3.332815 3.995413 16 H 3.555982 3.218642 4.355125 3.869338 4.815950 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 C 1.379761 2.144985 0.000000 9 H 2.147116 2.483516 1.081920 0.000000 10 H 2.158518 3.095567 1.085561 1.811275 0.000000 11 C 3.054317 3.897473 2.892865 3.667682 2.884344 12 H 3.869052 4.815171 3.556714 4.355686 3.220688 13 H 3.330889 3.992567 3.558118 4.331415 3.753467 14 C 2.717067 3.437529 2.114756 2.568572 2.332973 15 H 2.755947 3.142180 2.377144 2.535605 2.985610 16 H 3.384285 4.134431 2.369542 2.568687 2.275422 11 12 13 14 15 11 C 0.000000 12 H 1.082801 0.000000 13 H 1.083333 1.818770 0.000000 14 C 1.381752 2.149057 2.146843 0.000000 15 H 2.146915 3.083552 2.486327 1.083326 0.000000 16 H 2.149042 2.493907 3.083638 1.082797 1.818751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381965 1.409612 0.509844 2 1 0 -0.065508 1.039942 1.480228 3 1 0 -0.270286 2.480269 0.401315 4 6 0 -1.261491 0.703541 -0.284912 5 1 0 -1.848767 1.219968 -1.043720 6 6 0 -1.258941 -0.707562 -0.285241 7 1 0 -1.843990 -1.225715 -1.044597 8 6 0 -0.377302 -1.410912 0.509588 9 1 0 -0.261596 -2.481070 0.400383 10 1 0 -0.062721 -1.040642 1.480351 11 6 0 1.455030 0.693247 -0.254440 12 1 0 1.981726 1.250891 0.509812 13 1 0 1.290012 1.244572 -1.172275 14 6 0 1.457875 -0.688502 -0.253590 15 1 0 1.295616 -1.241748 -1.170751 16 1 0 1.986283 -1.243011 0.511756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991375 3.8662465 2.4556665 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 144.0471404459 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: "H:\Year 3\Transition state labs\Exercise 1\tsoptpm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000126 -0.000003 -0.003925 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860219369 A.U. after 10 cycles NFock= 9 Conv=0.83D-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 0.000002945 0.000002807 0.000013508 2 1 0.000005222 -0.000002576 0.000003130 3 1 -0.000006619 0.000004527 -0.000006742 4 6 0.000001822 0.000007972 -0.000005466 5 1 -0.000002255 0.000000526 -0.000001960 6 6 0.000009253 0.000000424 -0.000004273 7 1 0.000003398 -0.000000368 0.000002869 8 6 -0.000016729 0.000008989 -0.000004238 9 1 0.000009258 0.000002762 0.000008151 10 1 -0.000003754 -0.000000646 -0.000005933 11 6 -0.000029084 -0.000013462 -0.000005071 12 1 0.000002329 -0.000000495 0.000002061 13 1 -0.000002855 -0.000002238 -0.000000278 14 6 0.000024579 -0.000003339 0.000007436 15 1 0.000003053 -0.000004847 -0.000002073 16 1 -0.000000563 -0.000000037 -0.000001121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029084 RMS 0.000007847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011642 RMS 0.000003981 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08569 0.00153 0.00590 0.00626 0.00851 Eigenvalues --- 0.01158 0.01283 0.01495 0.01626 0.01852 Eigenvalues --- 0.02079 0.02423 0.02694 0.02730 0.03005 Eigenvalues --- 0.03480 0.03753 0.04293 0.04422 0.04785 Eigenvalues --- 0.05668 0.06156 0.06358 0.06993 0.09031 Eigenvalues --- 0.10751 0.10979 0.12073 0.21798 0.22754 Eigenvalues --- 0.24986 0.26102 0.26419 0.27071 0.27228 Eigenvalues --- 0.27313 0.27669 0.27952 0.39752 0.61382 Eigenvalues --- 0.62923 0.69257 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D4 1 -0.57334 -0.49552 0.22731 0.19835 -0.18606 A6 D3 D43 D48 R8 1 -0.16400 -0.16025 0.15154 -0.14106 -0.13968 RFO step: Lambda0=1.291700427D-10 Lambda=-8.22288429D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054257 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05140 R2 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 R3 2.60737 0.00001 0.00000 0.00001 0.00001 2.60738 R4 3.99616 0.00000 0.00000 0.00020 0.00020 3.99636 R5 4.40809 0.00000 0.00000 0.00029 0.00029 4.40838 R6 4.29985 0.00000 0.00000 -0.00002 -0.00002 4.29983 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R9 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R10 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R11 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R12 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R13 3.99631 0.00000 0.00000 -0.00017 -0.00017 3.99614 R14 4.40868 -0.00001 0.00000 -0.00029 -0.00029 4.40839 R15 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04618 R16 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04719 R17 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R18 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R19 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A2 2.12523 0.00000 0.00000 -0.00001 -0.00001 2.12522 A3 2.11113 0.00000 0.00000 0.00000 0.00000 2.11114 A4 1.78166 -0.00001 0.00000 -0.00033 -0.00033 1.78133 A5 1.74387 0.00000 0.00000 0.00014 0.00014 1.74401 A6 1.41970 0.00000 0.00000 0.00030 0.00030 1.42000 A7 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A8 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A9 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06546 A10 2.06542 0.00000 0.00000 0.00003 0.00003 2.06546 A11 2.10689 0.00000 0.00000 -0.00006 -0.00006 2.10683 A12 2.09683 0.00000 0.00000 0.00002 0.00002 2.09686 A13 2.11112 0.00000 0.00000 0.00000 0.00000 2.11111 A14 2.12520 0.00000 0.00000 -0.00001 -0.00001 2.12519 A15 1.74414 0.00000 0.00000 -0.00012 -0.00012 1.74401 A16 1.97866 0.00000 0.00000 -0.00005 -0.00005 1.97861 A17 1.78100 0.00001 0.00000 0.00035 0.00035 1.78135 A18 1.56379 0.00000 0.00000 0.00022 0.00022 1.56401 A19 1.57228 0.00000 0.00000 -0.00024 -0.00024 1.57205 A20 1.91806 -0.00001 0.00000 -0.00020 -0.00020 1.91785 A21 2.04329 0.00000 0.00000 -0.00037 -0.00037 2.04292 A22 1.72087 -0.00001 0.00000 0.00024 0.00024 1.72111 A23 1.99324 0.00000 0.00000 0.00002 0.00002 1.99326 A24 2.11013 0.00000 0.00000 0.00001 0.00001 2.11014 A25 2.10569 0.00000 0.00000 0.00006 0.00006 2.10575 A26 1.91775 0.00001 0.00000 0.00019 0.00019 1.91794 A27 1.57189 0.00000 0.00000 0.00022 0.00022 1.57212 A28 1.56426 0.00000 0.00000 -0.00026 -0.00026 1.56401 A29 1.72142 0.00001 0.00000 -0.00027 -0.00027 1.72115 A30 2.04264 0.00000 0.00000 0.00037 0.00037 2.04300 A31 1.28225 0.00000 0.00000 0.00012 0.00012 1.28237 A32 2.10582 0.00000 0.00000 -0.00010 -0.00010 2.10572 A33 2.11011 0.00000 0.00000 0.00001 0.00001 2.11012 A34 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 D1 -1.38494 0.00001 0.00000 0.00003 0.00003 -1.38491 D2 2.14219 0.00000 0.00000 -0.00010 -0.00010 2.14209 D3 2.73958 0.00000 0.00000 -0.00004 -0.00004 2.73954 D4 -0.58423 0.00000 0.00000 0.00001 0.00001 -0.58422 D5 0.01232 0.00000 0.00000 -0.00018 -0.00018 0.01213 D6 2.97169 0.00000 0.00000 -0.00014 -0.00014 2.97156 D7 -1.91889 0.00001 0.00000 0.00013 0.00013 -1.91876 D8 1.04049 0.00001 0.00000 0.00018 0.00018 1.04067 D9 1.04877 0.00000 0.00000 0.00097 0.00097 1.04974 D10 -0.94447 0.00000 0.00000 0.00094 0.00094 -0.94352 D11 -3.08885 0.00000 0.00000 0.00102 0.00102 -3.08782 D12 -3.05532 0.00000 0.00000 0.00091 0.00091 -3.05441 D13 1.23463 0.00000 0.00000 0.00088 0.00088 1.23551 D14 -0.90975 0.00000 0.00000 0.00096 0.00096 -0.90879 D15 2.15210 0.00000 0.00000 0.00098 0.00098 2.15308 D16 -2.96210 0.00000 0.00000 -0.00048 -0.00048 -2.96258 D17 0.00050 0.00000 0.00000 -0.00049 -0.00049 0.00001 D18 0.00049 0.00000 0.00000 -0.00043 -0.00043 0.00006 D19 2.96308 0.00000 0.00000 -0.00044 -0.00044 2.96264 D20 -2.97143 -0.00001 0.00000 -0.00020 -0.00020 -2.97163 D21 0.58432 0.00000 0.00000 -0.00002 -0.00002 0.58430 D22 -1.04087 0.00001 0.00000 0.00015 0.00015 -1.04072 D23 -0.01205 -0.00001 0.00000 -0.00021 -0.00021 -0.01225 D24 -2.73949 0.00000 0.00000 -0.00003 -0.00003 -2.73951 D25 1.91852 0.00001 0.00000 0.00014 0.00014 1.91866 D26 0.90787 0.00000 0.00000 0.00100 0.00100 0.90887 D27 -1.23641 0.00000 0.00000 0.00097 0.00097 -1.23545 D28 3.05355 0.00000 0.00000 0.00094 0.00094 3.05449 D29 3.08682 0.00000 0.00000 0.00107 0.00107 3.08789 D30 0.94253 0.00000 0.00000 0.00104 0.00104 0.94357 D31 -1.05069 0.00000 0.00000 0.00102 0.00102 -1.04967 D32 -2.15404 0.00000 0.00000 0.00104 0.00104 -2.15299 D33 0.00115 0.00000 0.00000 -0.00119 -0.00119 -0.00004 D34 -0.45580 0.00000 0.00000 -0.00101 -0.00101 -0.45681 D35 1.78931 0.00000 0.00000 -0.00083 -0.00083 1.78848 D36 -1.77950 0.00000 0.00000 -0.00100 -0.00100 -1.78050 D37 0.45777 0.00000 0.00000 -0.00103 -0.00103 0.45674 D38 0.00082 0.00000 0.00000 -0.00085 -0.00085 -0.00003 D39 2.24593 0.00000 0.00000 -0.00067 -0.00067 2.24527 D40 -1.32288 0.00000 0.00000 -0.00084 -0.00084 -1.32371 D41 1.78141 0.00000 0.00000 -0.00105 -0.00105 1.78036 D42 1.32446 0.00000 0.00000 -0.00087 -0.00087 1.32359 D43 -2.71361 0.00000 0.00000 -0.00069 -0.00069 -2.71430 D44 0.00076 0.00000 0.00000 -0.00086 -0.00086 -0.00010 D45 -1.78765 0.00000 0.00000 -0.00078 -0.00078 -1.78843 D46 -2.24460 0.00000 0.00000 -0.00060 -0.00060 -2.24521 D47 0.00051 0.00000 0.00000 -0.00042 -0.00042 0.00009 D48 2.71489 0.00000 0.00000 -0.00059 -0.00059 2.71430 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001756 0.001800 YES RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-4.104963D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3327 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2754 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1148 -DE/DX = 0.0 ! ! R14 R(10,14) 2.333 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3636 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7665 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.959 -DE/DX = 0.0 ! ! A4 A(3,1,11) 102.0818 -DE/DX = 0.0 ! ! A5 A(4,1,11) 99.9162 -DE/DX = 0.0 ! ! A6 A(1,2,12) 81.343 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1416 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7115 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3425 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3401 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7159 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1397 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.9581 -DE/DX = 0.0 ! ! A14 A(6,8,10) 121.7652 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9318 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3689 -DE/DX = 0.0 ! ! A17 A(9,8,14) 102.0437 -DE/DX = 0.0 ! ! A18 A(1,11,12) 89.5985 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.0851 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8966 -DE/DX = 0.0 ! ! A21 A(2,11,13) 117.0719 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.5986 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.204 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9015 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6472 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.8792 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.0628 -DE/DX = 0.0 ! ! A28 A(8,14,16) 89.6257 -DE/DX = 0.0 ! ! A29 A(10,14,11) 98.6301 -DE/DX = 0.0 ! ! A30 A(10,14,15) 117.0344 -DE/DX = 0.0 ! ! A31 A(10,14,16) 73.4675 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6546 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9004 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.203 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -79.351 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 122.7387 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 156.9664 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -33.4738 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.7058 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 170.2655 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) -109.944 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) 59.6158 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 60.0901 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -54.1139 -DE/DX = 0.0 ! ! D11 D(3,1,11,14) -176.9779 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) -175.0567 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) 70.7393 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) -52.1248 -DE/DX = 0.0 ! ! D15 D(1,2,11,12) 123.3061 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7157 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0285 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.028 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7722 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -170.2505 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 33.4789 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6372 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -0.6903 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -156.9609 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.923 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0171 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.8413 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 174.9556 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 176.8615 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 54.003 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -60.2001 -DE/DX = 0.0 ! ! D32 D(8,10,14,16) -123.4172 -DE/DX = 0.0 ! ! D33 D(1,11,14,8) 0.0657 -DE/DX = 0.0 ! ! D34 D(1,11,14,10) -26.1155 -DE/DX = 0.0 ! ! D35 D(1,11,14,15) 102.52 -DE/DX = 0.0 ! ! D36 D(1,11,14,16) -101.9578 -DE/DX = 0.0 ! ! D37 D(2,11,14,8) 26.2282 -DE/DX = 0.0 ! ! D38 D(2,11,14,10) 0.0469 -DE/DX = 0.0 ! ! D39 D(2,11,14,15) 128.6825 -DE/DX = 0.0 ! ! D40 D(2,11,14,16) -75.7953 -DE/DX = 0.0 ! ! D41 D(12,11,14,8) 102.0672 -DE/DX = 0.0 ! ! D42 D(12,11,14,10) 75.886 -DE/DX = 0.0 ! ! D43 D(12,11,14,15) -155.4785 -DE/DX = 0.0 ! ! D44 D(12,11,14,16) 0.0437 -DE/DX = 0.0 ! ! D45 D(13,11,14,8) -102.425 -DE/DX = 0.0 ! ! D46 D(13,11,14,10) -128.6062 -DE/DX = 0.0 ! ! D47 D(13,11,14,15) 0.0293 -DE/DX = 0.0 ! ! D48 D(13,11,14,16) 155.5515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.815965 -0.167967 -0.010076 2 1 0 -3.048090 0.255400 0.962201 3 1 0 -3.112820 -1.203654 -0.109012 4 6 0 -1.840497 0.371579 -0.823151 5 1 0 -1.363642 -0.242197 -1.586870 6 6 0 -1.599021 1.761828 -0.833852 7 1 0 -0.945479 2.167403 -1.605719 8 6 0 -2.332866 2.610801 -0.031071 9 1 0 -2.263530 3.684318 -0.146416 10 1 0 -2.691080 2.305071 0.947017 11 6 0 -4.513474 0.851828 -0.751925 12 1 0 -5.116299 0.397285 0.024252 13 1 0 -4.461054 0.275990 -1.668044 14 6 0 -4.277346 2.213222 -0.761225 15 1 0 -4.036640 2.725769 -1.684779 16 1 0 -4.689537 2.854352 0.007866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085562 0.000000 3 H 1.081924 1.811223 0.000000 4 C 1.379761 2.158532 2.147128 0.000000 5 H 2.145002 3.095599 2.483563 1.089669 0.000000 6 C 2.425628 2.755890 3.407501 1.411105 2.153731 7 H 3.390981 3.830266 4.278028 2.153707 2.445688 8 C 2.820528 2.654438 3.894158 2.425682 3.391092 9 H 3.894082 3.688094 4.961347 3.407516 4.278110 10 H 2.654720 2.080585 3.688389 2.755971 3.830306 11 C 2.114677 2.332660 2.569081 2.716711 3.437363 12 H 2.369014 2.275383 2.568014 3.383731 4.133653 13 H 2.377451 2.985813 2.537255 2.755050 3.141507 14 C 2.893082 2.883459 3.668317 3.055113 3.898774 15 H 3.559268 3.753193 4.333227 3.332815 3.995413 16 H 3.555982 3.218642 4.355125 3.869338 4.815950 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 C 1.379761 2.144985 0.000000 9 H 2.147116 2.483516 1.081920 0.000000 10 H 2.158518 3.095567 1.085561 1.811275 0.000000 11 C 3.054317 3.897473 2.892865 3.667682 2.884344 12 H 3.869052 4.815171 3.556714 4.355686 3.220688 13 H 3.330889 3.992567 3.558118 4.331415 3.753467 14 C 2.717067 3.437529 2.114756 2.568572 2.332973 15 H 2.755947 3.142180 2.377144 2.535605 2.985610 16 H 3.384285 4.134431 2.369542 2.568687 2.275422 11 12 13 14 15 11 C 0.000000 12 H 1.082801 0.000000 13 H 1.083333 1.818770 0.000000 14 C 1.381752 2.149057 2.146843 0.000000 15 H 2.146915 3.083552 2.486327 1.083326 0.000000 16 H 2.149042 2.493907 3.083638 1.082797 1.818751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381965 1.409612 0.509844 2 1 0 -0.065508 1.039942 1.480228 3 1 0 -0.270286 2.480269 0.401315 4 6 0 -1.261491 0.703541 -0.284912 5 1 0 -1.848767 1.219968 -1.043720 6 6 0 -1.258941 -0.707562 -0.285241 7 1 0 -1.843990 -1.225715 -1.044597 8 6 0 -0.377302 -1.410912 0.509588 9 1 0 -0.261596 -2.481070 0.400383 10 1 0 -0.062721 -1.040642 1.480351 11 6 0 1.455030 0.693247 -0.254440 12 1 0 1.981726 1.250891 0.509812 13 1 0 1.290012 1.244572 -1.172275 14 6 0 1.457875 -0.688502 -0.253590 15 1 0 1.295616 -1.241748 -1.170751 16 1 0 1.986283 -1.243011 0.511756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991375 3.8662465 2.4556665 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268479 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850786 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153852 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862502 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153958 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862493 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268397 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865343 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850802 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280257 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856151 0.000000 0.000000 0.000000 14 C 0.000000 4.280400 0.000000 0.000000 15 H 0.000000 0.000000 0.856136 0.000000 16 H 0.000000 0.000000 0.000000 0.862559 Mulliken charges: 1 1 C -0.268479 2 H 0.149214 3 H 0.134661 4 C -0.153852 5 H 0.137498 6 C -0.153958 7 H 0.137507 8 C -0.268397 9 H 0.134657 10 H 0.149198 11 C -0.280257 12 H 0.137454 13 H 0.143849 14 C -0.280400 15 H 0.143864 16 H 0.137441 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015396 4 C -0.016354 6 C -0.016451 8 C 0.015458 11 C 0.001046 14 C 0.000905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0011 Z= 0.1477 Tot= 0.5519 N-N= 1.440471404459D+02 E-N=-2.461442504888D+02 KE=-2.102707759281D+01 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RPM6|ZDO|C6H10|MEA15|31-Oct-2017|0| |# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine| |Title Card Required||0,1|C,-2.8159651118,-0.1679673924,-0.0100756951| H,-3.0480901169,0.2554004473,0.9622012436|H,-3.1128196663,-1.203654478 8,-0.1090122109|C,-1.84049693,0.371579012,-0.8231506525|H,-1.363642327 3,-0.2421971016,-1.5868699525|C,-1.5990213643,1.7618281882,-0.83385176 19|H,-0.9454791236,2.1674033004,-1.6057187442|C,-2.3328663773,2.610800 5377,-0.0310705142|H,-2.2635303983,3.684317713,-0.1464160111|H,-2.6910 803907,2.3050709275,0.9470166537|C,-4.5134744639,0.8518277005,-0.75192 46713|H,-5.1162994832,0.3972848878,0.0242524358|H,-4.4610535518,0.2759 902661,-1.6680436244|C,-4.2773458458,2.2132223887,-0.7612253668|H,-4.0 36639748,2.7257690053,-1.6847790041|H,-4.6895369707,2.8543521283,0.007 8655159||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=8.304e-0 09|RMSF=7.847e-006|Dipole=-0.2051622,0.0360514,0.0612675|PG=C01 [X(C6H 10)]||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 4 minutes 19.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 10:47:35 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Year 3\Transition state labs\Exercise 1\tsoptpm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.8159651118,-0.1679673924,-0.0100756951 H,0,-3.0480901169,0.2554004473,0.9622012436 H,0,-3.1128196663,-1.2036544788,-0.1090122109 C,0,-1.84049693,0.371579012,-0.8231506525 H,0,-1.3636423273,-0.2421971016,-1.5868699525 C,0,-1.5990213643,1.7618281882,-0.8338517619 H,0,-0.9454791236,2.1674033004,-1.6057187442 C,0,-2.3328663773,2.6108005377,-0.0310705142 H,0,-2.2635303983,3.684317713,-0.1464160111 H,0,-2.6910803907,2.3050709275,0.9470166537 C,0,-4.5134744639,0.8518277005,-0.7519246713 H,0,-5.1162994832,0.3972848878,0.0242524358 H,0,-4.4610535518,0.2759902661,-1.6680436244 C,0,-4.2773458458,2.2132223887,-0.7612253668 H,0,-4.036639748,2.7257690053,-1.6847790041 H,0,-4.6895369707,2.8543521283,0.0078655159 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3327 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.2754 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0856 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.1148 calculate D2E/DX2 analytically ! ! R14 R(10,14) 2.333 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3636 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7665 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.959 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 102.0818 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 99.9162 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 81.343 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1416 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7115 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3425 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3401 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7159 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1397 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 120.9581 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 121.7652 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9318 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3689 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 102.0437 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 89.5985 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 90.0851 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8966 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 117.0719 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 98.5986 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.204 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.9015 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.6472 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.8792 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 90.0628 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 89.6257 calculate D2E/DX2 analytically ! ! A29 A(10,14,11) 98.6301 calculate D2E/DX2 analytically ! ! A30 A(10,14,15) 117.0344 calculate D2E/DX2 analytically ! ! A31 A(10,14,16) 73.4675 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.6546 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.9004 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.203 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -79.351 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 122.7387 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 156.9664 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -33.4738 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.7058 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 170.2655 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) -109.944 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) 59.6158 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 60.0901 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -54.1139 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,14) -176.9779 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) -175.0567 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) 70.7393 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) -52.1248 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,12) 123.3061 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.7157 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0285 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.028 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.7722 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -170.2505 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 33.4789 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -59.6372 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -0.6903 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -156.9609 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.923 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.0171 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.8413 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 174.9556 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 176.8615 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) 54.003 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -60.2001 calculate D2E/DX2 analytically ! ! D32 D(8,10,14,16) -123.4172 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,8) 0.0657 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,10) -26.1155 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,15) 102.52 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,16) -101.9578 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,8) 26.2282 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,10) 0.0469 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,15) 128.6825 calculate D2E/DX2 analytically ! ! D40 D(2,11,14,16) -75.7953 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,8) 102.0672 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,10) 75.886 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,15) -155.4785 calculate D2E/DX2 analytically ! ! D44 D(12,11,14,16) 0.0437 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,8) -102.425 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,10) -128.6062 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,15) 0.0293 calculate D2E/DX2 analytically ! ! D48 D(13,11,14,16) 155.5515 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 -2.815965 -0.167967 -0.010076 2 1 0 -3.048090 0.255400 0.962201 3 1 0 -3.112820 -1.203654 -0.109012 4 6 0 -1.840497 0.371579 -0.823151 5 1 0 -1.363642 -0.242197 -1.586870 6 6 0 -1.599021 1.761828 -0.833852 7 1 0 -0.945479 2.167403 -1.605719 8 6 0 -2.332866 2.610801 -0.031071 9 1 0 -2.263530 3.684318 -0.146416 10 1 0 -2.691080 2.305071 0.947017 11 6 0 -4.513474 0.851828 -0.751925 12 1 0 -5.116299 0.397285 0.024252 13 1 0 -4.461054 0.275990 -1.668044 14 6 0 -4.277346 2.213222 -0.761225 15 1 0 -4.036640 2.725769 -1.684779 16 1 0 -4.689537 2.854352 0.007866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085562 0.000000 3 H 1.081924 1.811223 0.000000 4 C 1.379761 2.158532 2.147128 0.000000 5 H 2.145002 3.095599 2.483563 1.089669 0.000000 6 C 2.425628 2.755890 3.407501 1.411105 2.153731 7 H 3.390981 3.830266 4.278028 2.153707 2.445688 8 C 2.820528 2.654438 3.894158 2.425682 3.391092 9 H 3.894082 3.688094 4.961347 3.407516 4.278110 10 H 2.654720 2.080585 3.688389 2.755971 3.830306 11 C 2.114677 2.332660 2.569081 2.716711 3.437363 12 H 2.369014 2.275383 2.568014 3.383731 4.133653 13 H 2.377451 2.985813 2.537255 2.755050 3.141507 14 C 2.893082 2.883459 3.668317 3.055113 3.898774 15 H 3.559268 3.753193 4.333227 3.332815 3.995413 16 H 3.555982 3.218642 4.355125 3.869338 4.815950 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 C 1.379761 2.144985 0.000000 9 H 2.147116 2.483516 1.081920 0.000000 10 H 2.158518 3.095567 1.085561 1.811275 0.000000 11 C 3.054317 3.897473 2.892865 3.667682 2.884344 12 H 3.869052 4.815171 3.556714 4.355686 3.220688 13 H 3.330889 3.992567 3.558118 4.331415 3.753467 14 C 2.717067 3.437529 2.114756 2.568572 2.332973 15 H 2.755947 3.142180 2.377144 2.535605 2.985610 16 H 3.384285 4.134431 2.369542 2.568687 2.275422 11 12 13 14 15 11 C 0.000000 12 H 1.082801 0.000000 13 H 1.083333 1.818770 0.000000 14 C 1.381752 2.149057 2.146843 0.000000 15 H 2.146915 3.083552 2.486327 1.083326 0.000000 16 H 2.149042 2.493907 3.083638 1.082797 1.818751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381965 1.409612 0.509844 2 1 0 -0.065508 1.039942 1.480228 3 1 0 -0.270286 2.480269 0.401315 4 6 0 -1.261491 0.703541 -0.284912 5 1 0 -1.848767 1.219968 -1.043720 6 6 0 -1.258941 -0.707562 -0.285241 7 1 0 -1.843990 -1.225715 -1.044597 8 6 0 -0.377302 -1.410912 0.509588 9 1 0 -0.261596 -2.481070 0.400383 10 1 0 -0.062721 -1.040642 1.480351 11 6 0 1.455030 0.693247 -0.254440 12 1 0 1.981726 1.250891 0.509812 13 1 0 1.290012 1.244572 -1.172275 14 6 0 1.457875 -0.688502 -0.253590 15 1 0 1.295616 -1.241748 -1.170751 16 1 0 1.986283 -1.243011 0.511756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991375 3.8662465 2.4556665 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 144.0471404459 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: "H:\Year 3\Transition state labs\Exercise 1\tsoptpm6.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=895192. 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) = 0.112860219371 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.47D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.66D-07 Max=1.99D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.94D-08 Max=3.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=8.56D-09 Max=5.79D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268479 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850786 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865339 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153853 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862502 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153958 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862493 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268397 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865343 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850802 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280257 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856151 0.000000 0.000000 0.000000 14 C 0.000000 4.280400 0.000000 0.000000 15 H 0.000000 0.000000 0.856136 0.000000 16 H 0.000000 0.000000 0.000000 0.862559 Mulliken charges: 1 1 C -0.268479 2 H 0.149214 3 H 0.134661 4 C -0.153853 5 H 0.137498 6 C -0.153958 7 H 0.137507 8 C -0.268397 9 H 0.134657 10 H 0.149198 11 C -0.280257 12 H 0.137454 13 H 0.143849 14 C -0.280400 15 H 0.143864 16 H 0.137441 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015396 4 C -0.016354 6 C -0.016451 8 C 0.015458 11 C 0.001046 14 C 0.000905 APT charges: 1 1 C -0.219842 2 H 0.122230 3 H 0.154939 4 C -0.194248 5 H 0.154281 6 C -0.194493 7 H 0.154263 8 C -0.219633 9 H 0.154910 10 H 0.122230 11 C -0.303615 12 H 0.150701 13 H 0.135654 14 C -0.303893 15 H 0.135751 16 H 0.150688 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057327 4 C -0.039967 6 C -0.040229 8 C 0.057507 11 C -0.017260 14 C -0.017454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0011 Z= 0.1477 Tot= 0.5519 N-N= 1.440471404459D+02 E-N=-2.461442504899D+02 KE=-2.102707759294D+01 Exact polarizability: 62.761 -0.015 67.156 6.714 0.012 33.559 Approx polarizability: 52.478 -0.022 60.150 7.642 0.011 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.7389 -2.5944 -1.3088 -0.1746 -0.0055 2.0047 Low frequencies --- 4.0784 145.0450 200.5329 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5131639 4.9023466 3.6313254 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 -- -948.7389 145.0450 200.5329 Red. masses -- 6.8314 2.0454 4.7272 Frc consts -- 3.6229 0.0254 0.1120 IR Inten -- 15.7306 0.5777 2.1966 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 0.24 -0.14 -0.10 2 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 3 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -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 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 7 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 8 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.11 9 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 10 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 11 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 12 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 13 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 14 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.01 0.21 -0.09 15 1 0.19 0.05 -0.08 0.20 -0.21 0.30 -0.17 0.30 -0.09 16 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 4 5 6 A A A Frequencies -- 272.3110 355.0645 406.8677 Red. masses -- 2.6565 2.7485 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6348 1.2559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 2 1 -0.12 -0.22 0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 3 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 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 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 7 1 0.33 -0.04 -0.21 0.19 0.11 -0.10 0.39 0.01 -0.36 8 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 9 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 10 1 -0.13 0.22 0.14 -0.02 -0.47 0.07 -0.29 0.02 0.13 11 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 12 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 13 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 14 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 15 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 16 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 7 8 9 A A A Frequencies -- 467.4408 592.4173 662.0133 Red. masses -- 3.6318 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5582 3.2336 5.9974 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 2 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 3 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 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 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 -0.22 -0.22 -0.05 -0.08 0.03 0.00 -0.01 8 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 9 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 10 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 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 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 13 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 -0.08 14 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.07 -0.08 16 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9530 796.7933 863.1644 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7726 0.0022 9.0544 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 2 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 3 1 -0.32 0.10 0.31 0.41 -0.11 -0.33 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 0.05 -0.01 -0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 7 1 -0.28 -0.03 0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 8 6 0.01 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 9 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 -0.01 10 1 0.29 0.16 -0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 11 6 -0.03 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 12 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 0.22 -0.42 0.16 13 1 0.01 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 14 6 -0.03 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 15 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 16 1 -0.04 0.01 0.04 -0.06 0.02 0.04 0.22 0.42 0.16 13 14 15 A A A Frequencies -- 897.9717 924.2102 927.0313 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9073 26.7693 0.8799 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 2 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 3 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 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 -0.33 0.02 0.27 0.00 -0.02 -0.03 6 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 7 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 8 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 9 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 10 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.05 0.01 0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 13 1 -0.23 -0.01 0.07 -0.09 0.02 0.03 -0.46 0.02 0.13 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 0.46 0.02 -0.13 16 1 -0.21 -0.03 0.10 -0.07 0.02 0.04 -0.45 -0.02 0.25 16 17 18 A A A Frequencies -- 954.7013 973.5355 1035.6198 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4559 2.0769 0.7644 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 -0.03 -0.03 0.02 2 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 3 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.19 -0.07 -0.27 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 -0.04 -0.02 0.03 0.10 0.02 -0.08 -0.01 0.02 0.02 7 1 0.10 0.11 -0.17 -0.48 -0.04 0.42 -0.03 0.07 0.00 8 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 9 1 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.19 -0.08 0.27 10 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.02 0.12 11 6 0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 0.05 0.16 13 1 0.21 -0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 0.10 14 6 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.20 0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 -0.10 16 1 0.21 0.02 -0.11 0.00 -0.02 -0.01 0.28 0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8465 1092.2951 1092.6801 Red. masses -- 1.4825 1.2138 1.3309 Frc consts -- 0.9591 0.8533 0.9362 IR Inten -- 10.1477 110.9487 2.5027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 0.04 -0.05 0.02 0.05 0.07 -0.03 -0.04 2 1 0.15 0.31 0.10 0.31 -0.04 -0.10 -0.35 0.14 0.16 3 1 -0.39 -0.05 -0.28 0.23 -0.04 -0.14 -0.34 0.03 0.11 4 6 -0.01 0.06 -0.07 0.00 0.02 -0.02 -0.01 0.02 0.01 5 1 -0.04 0.20 0.06 0.00 0.06 0.01 0.00 0.07 0.04 6 6 0.01 0.06 0.07 0.00 -0.01 -0.03 0.01 0.02 0.00 7 1 0.04 0.20 -0.06 0.00 -0.05 0.00 0.00 0.08 -0.04 8 6 0.01 -0.10 -0.04 -0.06 -0.02 0.05 -0.06 -0.03 0.03 9 1 0.39 -0.05 0.28 0.27 0.04 -0.16 0.30 0.03 -0.08 10 1 -0.15 0.31 -0.10 0.35 0.06 -0.12 0.30 0.13 -0.14 11 6 -0.03 0.00 0.01 -0.04 0.01 0.02 0.09 -0.01 -0.02 12 1 0.13 -0.01 -0.08 0.29 -0.07 -0.15 -0.29 0.10 0.14 13 1 0.20 -0.04 -0.05 0.34 -0.08 -0.10 -0.37 0.02 0.08 14 6 0.03 0.00 -0.01 -0.05 -0.01 0.02 -0.08 -0.01 0.02 15 1 -0.20 -0.04 0.05 0.39 0.09 -0.11 0.32 0.01 -0.06 16 1 -0.13 -0.02 0.08 0.32 0.08 -0.17 0.24 0.09 -0.12 22 23 24 A A A Frequencies -- 1132.4194 1176.4517 1247.8556 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3247 3.2348 0.8772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 2 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 3 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 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 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 7 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 8 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 9 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 10 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 13 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 16 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0838 1306.1356 1324.1637 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1900 0.3238 23.8838 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 3 1 0.16 0.02 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 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 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.19 0.29 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 8 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 0.16 -0.01 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 10 1 0.19 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.29 13 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 16 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 28 29 30 A A A Frequencies -- 1328.2358 1388.7173 1443.9977 Red. masses -- 1.1035 2.1698 3.9008 Frc consts -- 1.1471 2.4655 4.7922 IR Inten -- 9.6754 15.5370 1.3758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 -0.03 0.08 0.06 2 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 3 1 0.26 0.00 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 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 -0.01 6 6 0.02 -0.03 0.03 -0.07 -0.12 -0.07 -0.05 0.21 -0.04 7 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 8 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 9 1 -0.26 -0.01 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 10 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 11 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.26 -0.03 12 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.06 -0.12 14 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 -0.30 0.05 -0.12 16 1 0.00 0.00 -0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.9310 1609.7536 2704.6697 Red. masses -- 8.9515 7.0486 1.0872 Frc consts -- 13.6019 10.7614 4.6858 IR Inten -- 1.6006 0.1671 0.7430 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 2 1 -0.11 0.14 -0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 3 1 -0.05 -0.09 -0.04 0.02 -0.16 0.09 0.01 0.08 0.00 4 6 0.14 0.35 0.12 0.25 0.21 0.23 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 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 7 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 8 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 9 1 -0.05 0.09 -0.04 -0.02 -0.16 -0.09 -0.01 0.08 0.00 10 1 -0.11 -0.14 -0.01 0.09 0.16 0.09 0.05 0.05 0.14 11 6 -0.01 0.39 0.00 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 1 0.11 0.00 0.18 0.05 -0.03 -0.02 0.24 0.27 0.33 13 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 14 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 15 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 16 1 0.11 0.01 0.18 -0.06 -0.03 0.02 -0.24 0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7024 2711.7386 2735.7957 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4496 10.0068 86.9621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 2 1 0.18 -0.16 0.53 0.17 -0.16 0.48 -0.01 0.01 -0.03 3 1 -0.05 -0.36 0.01 -0.05 -0.37 0.01 0.01 0.06 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 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 10 1 0.18 0.16 0.52 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 13 1 0.00 0.02 -0.02 0.02 -0.07 0.10 -0.06 0.27 -0.39 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 15 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 16 1 -0.03 0.03 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0751 2758.4357 2762.5899 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8699 90.7967 28.2085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 2 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 3 1 -0.02 -0.16 0.01 0.03 0.28 -0.03 0.06 0.50 -0.05 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 0.02 -0.01 0.02 6 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 7 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 8 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 9 1 0.02 -0.16 -0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 10 1 -0.04 -0.03 -0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 11 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 12 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 13 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 15 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 16 1 0.01 -0.01 0.02 -0.19 0.19 -0.28 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7479 2771.6700 2774.1365 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0625 24.7583 140.8848 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 2 1 0.07 -0.07 0.20 0.09 -0.12 0.29 0.06 -0.07 0.19 3 1 0.01 0.10 -0.01 0.06 0.51 -0.05 0.03 0.26 -0.03 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 -0.04 0.04 -0.03 0.05 6 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.33 0.29 0.42 -0.04 -0.03 -0.04 -0.04 -0.03 -0.05 8 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 0.01 -0.01 0.01 9 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 -0.03 0.26 0.03 10 1 0.07 0.07 0.20 0.09 0.12 0.29 -0.06 -0.07 -0.19 11 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 0.21 0.22 0.31 13 1 0.03 -0.10 0.17 -0.04 0.12 -0.20 -0.07 0.22 -0.37 14 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 15 1 0.03 0.10 0.16 -0.04 -0.12 -0.20 0.07 0.22 0.37 16 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 -0.21 0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24887 466.79414 734.92927 X 0.99964 -0.00080 0.02685 Y 0.00080 1.00000 0.00005 Z -0.02685 -0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39914 3.86625 2.45567 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.6 (Joules/Mol) 81.09360 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.69 288.52 391.79 510.86 585.39 (Kelvin) 672.54 852.36 952.49 1025.78 1146.41 1241.90 1291.98 1329.73 1333.79 1373.60 1400.70 1490.02 1507.62 1571.57 1572.12 1629.30 1692.65 1795.38 1867.65 1879.24 1905.17 1911.03 1998.05 2077.59 2310.57 2316.07 3891.41 3897.21 3901.58 3936.19 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129061D-45 -45.889206 -105.663802 Total V=0 0.357065D+14 13.552747 31.206353 Vib (Bot) 0.328807D-58 -58.483059 -134.662220 Vib (Bot) 1 0.139994D+01 0.146110 0.336430 Vib (Bot) 2 0.994125D+00 -0.002559 -0.005893 Vib (Bot) 3 0.708870D+00 -0.149433 -0.344083 Vib (Bot) 4 0.517906D+00 -0.285749 -0.657961 Vib (Bot) 5 0.435856D+00 -0.360657 -0.830443 Vib (Bot) 6 0.361623D+00 -0.441744 -1.017152 Vib (Bot) 7 0.254015D+00 -0.595140 -1.370361 Vib (V=0) 0.909692D+01 0.958894 2.207935 Vib (V=0) 1 0.198655D+01 0.298100 0.686400 Vib (V=0) 2 0.161278D+01 0.207576 0.477961 Vib (V=0) 3 0.136747D+01 0.135916 0.312959 Vib (V=0) 4 0.121988D+01 0.086317 0.198752 Vib (V=0) 5 0.116330D+01 0.065693 0.151263 Vib (V=0) 6 0.111707D+01 0.048079 0.110706 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134294D+06 5.128056 11.807784 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002938 0.000002808 0.000013508 2 1 0.000005223 -0.000002577 0.000003131 3 1 -0.000006618 0.000004527 -0.000006742 4 6 0.000001827 0.000007977 -0.000005467 5 1 -0.000002255 0.000000526 -0.000001960 6 6 0.000009252 0.000000419 -0.000004277 7 1 0.000003399 -0.000000368 0.000002870 8 6 -0.000016733 0.000008990 -0.000004236 9 1 0.000009258 0.000002762 0.000008151 10 1 -0.000003754 -0.000000646 -0.000005933 11 6 -0.000029080 -0.000013468 -0.000005068 12 1 0.000002328 -0.000000494 0.000002062 13 1 -0.000002856 -0.000002238 -0.000000279 14 6 0.000024582 -0.000003334 0.000007437 15 1 0.000003052 -0.000004847 -0.000002073 16 1 -0.000000563 -0.000000037 -0.000001122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029080 RMS 0.000007848 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011641 RMS 0.000003981 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 --- -0.09128 0.00159 0.00615 0.00745 0.01011 Eigenvalues --- 0.01212 0.01510 0.01617 0.01865 0.01963 Eigenvalues --- 0.02115 0.02502 0.02569 0.02859 0.03127 Eigenvalues --- 0.03828 0.04268 0.04454 0.04591 0.04667 Eigenvalues --- 0.05844 0.06082 0.06621 0.07331 0.09761 Eigenvalues --- 0.10817 0.10926 0.12389 0.21570 0.22376 Eigenvalues --- 0.24865 0.25985 0.26487 0.26971 0.27082 Eigenvalues --- 0.27153 0.27690 0.27824 0.39861 0.54337 Eigenvalues --- 0.55798 0.63927 Eigenvectors required to have negative eigenvalues: R13 R4 D21 D24 D4 1 -0.56870 -0.51741 0.21265 0.19297 -0.17157 A6 R8 R17 D3 R10 1 -0.16760 -0.15596 0.15381 -0.15360 0.13767 Angle between quadratic step and forces= 67.01 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053155 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60737 0.00001 0.00000 0.00001 0.00001 2.60738 R4 3.99616 0.00000 0.00000 0.00010 0.00010 3.99626 R5 4.40809 0.00000 0.00000 0.00030 0.00030 4.40839 R6 4.29985 0.00000 0.00000 0.00002 0.00002 4.29987 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.66660 0.00000 0.00000 0.00000 0.00000 2.66661 R9 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R10 2.60737 0.00000 0.00000 0.00001 0.00001 2.60738 R11 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R12 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05141 R13 3.99631 0.00000 0.00000 -0.00005 -0.00005 3.99626 R14 4.40868 -0.00001 0.00000 -0.00030 -0.00030 4.40838 R15 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R16 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R17 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R18 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R19 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A2 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12521 A3 2.11113 0.00000 0.00000 -0.00001 -0.00001 2.11113 A4 1.78166 -0.00001 0.00000 -0.00032 -0.00032 1.78134 A5 1.74387 0.00000 0.00000 0.00014 0.00014 1.74401 A6 1.41970 0.00000 0.00000 0.00024 0.00024 1.41994 A7 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A8 2.10681 0.00000 0.00000 0.00003 0.00003 2.10684 A9 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.06542 0.00000 0.00000 0.00003 0.00003 2.06545 A11 2.10689 0.00000 0.00000 -0.00005 -0.00005 2.10684 A12 2.09683 0.00000 0.00000 0.00002 0.00002 2.09686 A13 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A14 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A15 1.74414 0.00000 0.00000 -0.00013 -0.00013 1.74401 A16 1.97866 0.00000 0.00000 -0.00004 -0.00004 1.97862 A17 1.78100 0.00001 0.00000 0.00034 0.00034 1.78134 A18 1.56379 0.00000 0.00000 0.00022 0.00022 1.56401 A19 1.57228 0.00000 0.00000 -0.00019 -0.00019 1.57209 A20 1.91806 -0.00001 0.00000 -0.00016 -0.00016 1.91790 A21 2.04329 0.00000 0.00000 -0.00033 -0.00033 2.04297 A22 1.72087 -0.00001 0.00000 0.00026 0.00026 1.72113 A23 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 A24 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A25 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A26 1.91775 0.00001 0.00000 0.00014 0.00014 1.91790 A27 1.57189 0.00000 0.00000 0.00019 0.00019 1.57209 A28 1.56426 0.00000 0.00000 -0.00026 -0.00026 1.56401 A29 1.72142 0.00001 0.00000 -0.00029 -0.00029 1.72113 A30 2.04264 0.00000 0.00000 0.00033 0.00033 2.04296 A31 1.28225 0.00000 0.00000 0.00010 0.00010 1.28235 A32 2.10582 0.00000 0.00000 -0.00008 -0.00008 2.10574 A33 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A34 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 D1 -1.38494 0.00001 0.00000 0.00001 0.00001 -1.38493 D2 2.14219 0.00000 0.00000 -0.00006 -0.00006 2.14214 D3 2.73958 0.00000 0.00000 -0.00005 -0.00005 2.73953 D4 -0.58423 0.00000 0.00000 -0.00002 -0.00002 -0.58425 D5 0.01232 0.00000 0.00000 -0.00013 -0.00013 0.01219 D6 2.97169 0.00000 0.00000 -0.00010 -0.00010 2.97159 D7 -1.91889 0.00001 0.00000 0.00017 0.00017 -1.91871 D8 1.04049 0.00001 0.00000 0.00020 0.00020 1.04069 D9 1.04877 0.00000 0.00000 0.00094 0.00094 1.04971 D10 -0.94447 0.00000 0.00000 0.00093 0.00093 -0.94354 D11 -3.08885 0.00000 0.00000 0.00099 0.00099 -3.08785 D12 -3.05532 0.00000 0.00000 0.00087 0.00087 -3.05445 D13 1.23463 0.00000 0.00000 0.00086 0.00086 1.23549 D14 -0.90975 0.00000 0.00000 0.00093 0.00093 -0.90882 D15 2.15210 0.00000 0.00000 0.00094 0.00094 2.15304 D16 -2.96210 0.00000 0.00000 -0.00052 -0.00052 -2.96261 D17 0.00050 0.00000 0.00000 -0.00050 -0.00050 0.00000 D18 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 D19 2.96308 0.00000 0.00000 -0.00047 -0.00047 2.96261 D20 -2.97143 -0.00001 0.00000 -0.00016 -0.00016 -2.97159 D21 0.58432 0.00000 0.00000 -0.00007 -0.00007 0.58425 D22 -1.04087 0.00001 0.00000 0.00018 0.00018 -1.04069 D23 -0.01205 -0.00001 0.00000 -0.00014 -0.00014 -0.01219 D24 -2.73949 0.00000 0.00000 -0.00005 -0.00005 -2.73953 D25 1.91852 0.00001 0.00000 0.00020 0.00020 1.91871 D26 0.90787 0.00000 0.00000 0.00095 0.00095 0.90882 D27 -1.23641 0.00000 0.00000 0.00092 0.00092 -1.23549 D28 3.05355 0.00000 0.00000 0.00089 0.00089 3.05444 D29 3.08682 0.00000 0.00000 0.00104 0.00104 3.08785 D30 0.94253 0.00000 0.00000 0.00101 0.00101 0.94354 D31 -1.05069 0.00000 0.00000 0.00098 0.00098 -1.04971 D32 -2.15404 0.00000 0.00000 0.00100 0.00100 -2.15304 D33 0.00115 0.00000 0.00000 -0.00114 -0.00114 0.00000 D34 -0.45580 0.00000 0.00000 -0.00098 -0.00097 -0.45678 D35 1.78931 0.00000 0.00000 -0.00084 -0.00084 1.78847 D36 -1.77950 0.00000 0.00000 -0.00093 -0.00093 -1.78043 D37 0.45777 0.00000 0.00000 -0.00099 -0.00099 0.45678 D38 0.00082 0.00000 0.00000 -0.00082 -0.00082 0.00000 D39 2.24593 0.00000 0.00000 -0.00069 -0.00069 2.24525 D40 -1.32288 0.00000 0.00000 -0.00077 -0.00077 -1.32365 D41 1.78141 0.00000 0.00000 -0.00098 -0.00098 1.78043 D42 1.32446 0.00000 0.00000 -0.00081 -0.00081 1.32365 D43 -2.71361 0.00000 0.00000 -0.00068 -0.00068 -2.71429 D44 0.00076 0.00000 0.00000 -0.00076 -0.00076 0.00000 D45 -1.78765 0.00000 0.00000 -0.00081 -0.00081 -1.78847 D46 -2.24460 0.00000 0.00000 -0.00064 -0.00064 -2.24525 D47 0.00051 0.00000 0.00000 -0.00051 -0.00051 0.00000 D48 2.71489 0.00000 0.00000 -0.00060 -0.00060 2.71429 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001715 0.001800 YES RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-3.966617D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3327 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2754 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1148 -DE/DX = 0.0 ! ! R14 R(10,14) 2.333 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3636 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7665 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.959 -DE/DX = 0.0 ! ! A4 A(3,1,11) 102.0818 -DE/DX = 0.0 ! ! A5 A(4,1,11) 99.9162 -DE/DX = 0.0 ! ! A6 A(1,2,12) 81.343 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1416 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7115 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3425 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3401 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7159 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1397 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.9581 -DE/DX = 0.0 ! ! A14 A(6,8,10) 121.7652 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9318 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3689 -DE/DX = 0.0 ! ! A17 A(9,8,14) 102.0437 -DE/DX = 0.0 ! ! A18 A(1,11,12) 89.5985 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.0851 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8966 -DE/DX = 0.0 ! ! A21 A(2,11,13) 117.0719 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.5986 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.204 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9015 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6472 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.8792 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.0628 -DE/DX = 0.0 ! ! A28 A(8,14,16) 89.6257 -DE/DX = 0.0 ! ! A29 A(10,14,11) 98.6301 -DE/DX = 0.0 ! ! A30 A(10,14,15) 117.0344 -DE/DX = 0.0 ! ! A31 A(10,14,16) 73.4675 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6546 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9004 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.203 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -79.351 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 122.7387 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 156.9664 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -33.4738 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.7058 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 170.2655 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) -109.944 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) 59.6158 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 60.0901 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -54.1139 -DE/DX = 0.0 ! ! D11 D(3,1,11,14) -176.9779 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) -175.0567 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) 70.7393 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) -52.1248 -DE/DX = 0.0 ! ! D15 D(1,2,11,12) 123.3061 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7157 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0285 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.028 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7722 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -170.2505 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 33.4789 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6372 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -0.6903 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -156.9609 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.923 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0171 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.8413 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 174.9556 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 176.8615 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) 54.003 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -60.2001 -DE/DX = 0.0 ! ! D32 D(8,10,14,16) -123.4172 -DE/DX = 0.0 ! ! D33 D(1,11,14,8) 0.0657 -DE/DX = 0.0 ! ! D34 D(1,11,14,10) -26.1155 -DE/DX = 0.0 ! ! D35 D(1,11,14,15) 102.52 -DE/DX = 0.0 ! ! D36 D(1,11,14,16) -101.9578 -DE/DX = 0.0 ! ! D37 D(2,11,14,8) 26.2282 -DE/DX = 0.0 ! ! D38 D(2,11,14,10) 0.0469 -DE/DX = 0.0 ! ! D39 D(2,11,14,15) 128.6825 -DE/DX = 0.0 ! ! D40 D(2,11,14,16) -75.7953 -DE/DX = 0.0 ! ! D41 D(12,11,14,8) 102.0672 -DE/DX = 0.0 ! ! D42 D(12,11,14,10) 75.886 -DE/DX = 0.0 ! ! D43 D(12,11,14,15) -155.4785 -DE/DX = 0.0 ! ! D44 D(12,11,14,16) 0.0437 -DE/DX = 0.0 ! ! D45 D(13,11,14,8) -102.425 -DE/DX = 0.0 ! ! D46 D(13,11,14,10) -128.6062 -DE/DX = 0.0 ! ! D47 D(13,11,14,15) 0.0293 -DE/DX = 0.0 ! ! D48 D(13,11,14,16) 155.5515 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RPM6|ZDO|C6H10|MEA15|31-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.8159651118,-0.1679673924,-0.0100756951|H,-3.0 480901169,0.2554004473,0.9622012436|H,-3.1128196663,-1.2036544788,-0.1 090122109|C,-1.84049693,0.371579012,-0.8231506525|H,-1.3636423273,-0.2 421971016,-1.5868699525|C,-1.5990213643,1.7618281882,-0.8338517619|H,- 0.9454791236,2.1674033004,-1.6057187442|C,-2.3328663773,2.6108005377,- 0.0310705142|H,-2.2635303983,3.684317713,-0.1464160111|H,-2.6910803907 ,2.3050709275,0.9470166537|C,-4.5134744639,0.8518277005,-0.7519246713| H,-5.1162994832,0.3972848878,0.0242524358|H,-4.4610535518,0.2759902661 ,-1.6680436244|C,-4.2773458458,2.2132223887,-0.7612253668|H,-4.0366397 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8,-0.00000340,0.00000037,-0.00000287,0.00001673,-0.00000899,0.00000424 ,-0.00000926,-0.00000276,-0.00000815,0.00000375,0.00000065,0.00000593, 0.00002908,0.00001347,0.00000507,-0.00000233,0.00000049,-0.00000206,0. 00000286,0.00000224,0.00000028,-0.00002458,0.00000333,-0.00000744,-0.0 0000305,0.00000485,0.00000207,0.00000056,0.00000004,0.00000112|||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 10:48:17 2017.