Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9092. 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=\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\C yclohexene TS PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.55592 -1.38579 0.51115 H 0.13476 -1.03812 1.44845 H 0.54425 -2.4627 0.40979 C 1.31918 -0.59837 -0.29261 H 1.9389 -1.03451 -1.07631 C 1.17765 0.83011 -0.28843 H 1.69932 1.38452 -1.06843 C 0.27019 1.4463 0.51711 H 0.05517 2.50316 0.42629 H -0.06411 1.01955 1.4576 C -1.54217 0.54784 -0.25268 H -2.06844 1.07376 0.5344 H -1.38906 1.13319 -1.15143 C -1.42345 -0.80726 -0.2553 H -1.15965 -1.35507 -1.15119 H -1.83499 -1.42082 0.53541 Add virtual bond connecting atoms C11 and C8 Dist= 4.09D+00. Add virtual bond connecting atoms C11 and H10 Dist= 4.36D+00. Add virtual bond connecting atoms H12 and H10 Dist= 4.17D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H2 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0848 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3596 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3204 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4355 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3609 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0823 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1644 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3092 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.2074 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0831 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0834 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3603 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0827 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0821 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3179 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.8959 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8178 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.677 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 98.4431 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.8234 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 121.2816 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 117.146 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 117.1887 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 121.2009 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.8265 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 121.6635 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 122.6952 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 99.1999 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.2903 calculate D2E/DX2 analytically ! ! A16 A(9,8,11) 102.0728 calculate D2E/DX2 analytically ! ! A17 A(8,10,12) 84.6997 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 86.953 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 87.2734 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.9457 calculate D2E/DX2 analytically ! ! A21 A(10,11,13) 114.4299 calculate D2E/DX2 analytically ! ! A22 A(10,11,14) 98.5721 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1521 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.8386 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.6198 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8659 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 86.3312 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 86.4743 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.993 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 113.1788 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 70.273 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.7949 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.0206 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2286 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 163.6136 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -26.5837 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.6501 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.4528 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -110.0326 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 59.7701 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) -177.1209 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) -54.5597 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) 60.0195 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) -51.6912 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 70.87 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -174.5508 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -170.1953 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -0.2569 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -0.0326 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) 169.9058 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -171.0234 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 27.5599 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) -60.6081 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) -1.4497 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) -162.8665 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) 108.9656 calculate D2E/DX2 analytically ! ! D23 D(6,8,10,12) -119.9958 calculate D2E/DX2 analytically ! ! D24 D(9,8,10,12) 77.1803 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) 175.3621 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) -70.261 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) 52.4966 calculate D2E/DX2 analytically ! ! D28 D(9,8,11,12) -59.2972 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,13) 55.0798 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,14) 177.8374 calculate D2E/DX2 analytically ! ! D31 D(8,10,11,12) -122.2287 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) -0.4043 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) 25.8588 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) -98.6799 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) 98.1553 calculate D2E/DX2 analytically ! ! D36 D(10,11,14,1) -26.6957 calculate D2E/DX2 analytically ! ! D37 D(10,11,14,2) -0.4325 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) -124.9713 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) 71.8639 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) -99.5406 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) -73.2775 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 162.1838 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.981 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) 99.0349 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) 125.298 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.7593 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -162.4055 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 0.555915 -1.385787 0.511146 2 1 0 0.134757 -1.038121 1.448448 3 1 0 0.544254 -2.462698 0.409793 4 6 0 1.319177 -0.598366 -0.292611 5 1 0 1.938900 -1.034507 -1.076309 6 6 0 1.177648 0.830107 -0.288431 7 1 0 1.699323 1.384521 -1.068425 8 6 0 0.270186 1.446302 0.517107 9 1 0 0.055171 2.503162 0.426291 10 1 0 -0.064114 1.019551 1.457602 11 6 0 -1.542171 0.547843 -0.252682 12 1 0 -2.068444 1.073757 0.534398 13 1 0 -1.389064 1.133187 -1.151426 14 6 0 -1.423446 -0.807259 -0.255296 15 1 0 -1.159653 -1.355074 -1.151185 16 1 0 -1.834987 -1.420822 0.535413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084795 0.000000 3 H 1.081733 1.809948 0.000000 4 C 1.359642 2.151168 2.137665 0.000000 5 H 2.134493 3.103118 2.488627 1.090164 0.000000 6 C 2.436403 2.755839 3.425094 1.435473 2.162647 7 H 3.387777 3.827755 4.280234 2.162924 2.430876 8 C 2.846472 2.656707 3.920065 2.436533 3.387919 9 H 3.921973 3.686709 4.989914 3.425494 4.280344 10 H 2.658170 2.067280 3.687014 2.755793 3.827783 11 C 2.953697 2.867266 3.722284 3.082645 3.911528 12 H 3.596826 3.185845 4.398662 3.867288 4.806034 13 H 3.590588 3.714290 4.370985 3.327222 3.972390 14 C 2.200000 2.320353 2.656062 2.750820 3.468584 15 H 2.389029 2.921309 2.562573 2.730266 3.115991 16 H 2.391282 2.204537 2.600399 3.363154 4.121785 6 7 8 9 10 6 C 0.000000 7 H 1.089913 0.000000 8 C 1.360910 2.135453 0.000000 9 H 2.137731 2.487724 1.082327 0.000000 10 H 2.150928 3.102213 1.085543 1.810782 0.000000 11 C 2.734660 3.445686 2.164357 2.614532 2.309163 12 H 3.357607 4.106298 2.368181 2.562153 2.207393 13 H 2.724817 3.099708 2.373848 2.540047 2.928384 14 C 3.073720 3.900867 2.922932 3.689140 2.849393 15 H 3.313961 3.960552 3.560245 4.341683 3.693889 16 H 3.849853 4.788903 3.557034 4.356863 3.153069 11 12 13 14 15 11 C 0.000000 12 H 1.083071 0.000000 13 H 1.083425 1.818541 0.000000 14 C 1.360296 2.139593 2.137653 0.000000 15 H 2.138860 3.092945 2.498814 1.082730 0.000000 16 H 2.140672 2.505480 3.093095 1.082149 1.817969 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 0.555916 -1.385786 0.511146 2 1 0 0.134758 -1.038121 1.448448 3 1 0 0.544256 -2.462697 0.409793 4 6 0 1.319178 -0.598365 -0.292611 5 1 0 1.938901 -1.034505 -1.076309 6 6 0 1.177647 0.830108 -0.288431 7 1 0 1.699322 1.384522 -1.068425 8 6 0 0.270185 1.446302 0.517107 9 1 0 0.055169 2.503162 0.426291 10 1 0 -0.064115 1.019551 1.457602 11 6 0 -1.542171 0.547842 -0.252682 12 1 0 -2.068445 1.073755 0.534398 13 1 0 -1.389065 1.133186 -1.151426 14 6 0 -1.423445 -0.807260 -0.255296 15 1 0 -1.159652 -1.355075 -1.151185 16 1 0 -1.834986 -1.420823 0.535413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3555276 3.7983090 2.4173730 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 143.7816018349 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) = 0.110011251354 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=1.63D-02 Max=1.19D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.71D-03 Max=2.94D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.79D-04 Max=5.15D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=8.85D-05 Max=7.93D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.44D-05 Max=1.14D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.62D-06 Max=2.13D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.43D-07 Max=4.37D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=9.41D-08 Max=9.08D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=1.80D-08 Max=1.49D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.63D-09 Max=1.44D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05919 -0.95681 -0.93232 -0.80525 -0.75245 Alpha occ. eigenvalues -- -0.65943 -0.62061 -0.58886 -0.53550 -0.51464 Alpha occ. eigenvalues -- -0.50641 -0.46101 -0.45676 -0.43946 -0.42887 Alpha occ. eigenvalues -- -0.33438 -0.33059 Alpha virt. eigenvalues -- 0.01645 0.03655 0.09388 0.17830 0.19503 Alpha virt. eigenvalues -- 0.20995 0.21453 0.21679 0.21967 0.22239 Alpha virt. eigenvalues -- 0.22872 0.23639 0.23673 0.23900 0.24602 Alpha virt. eigenvalues -- 0.24612 0.24910 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.282146 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847670 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862308 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.141573 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863059 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.147487 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 0.862661 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.276284 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862807 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847917 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.285028 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861565 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 0.854792 0.000000 0.000000 0.000000 14 C 0.000000 4.288482 0.000000 0.000000 15 H 0.000000 0.000000 0.854550 0.000000 16 H 0.000000 0.000000 0.000000 0.861673 Mulliken charges: 1 1 C -0.282146 2 H 0.152330 3 H 0.137692 4 C -0.141573 5 H 0.136941 6 C -0.147487 7 H 0.137339 8 C -0.276284 9 H 0.137193 10 H 0.152083 11 C -0.285028 12 H 0.138435 13 H 0.145208 14 C -0.288482 15 H 0.145450 16 H 0.138327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007876 4 C -0.004632 6 C -0.010148 8 C 0.012992 11 C -0.001385 14 C -0.004704 APT charges: 1 1 C -0.282146 2 H 0.152330 3 H 0.137692 4 C -0.141573 5 H 0.136941 6 C -0.147487 7 H 0.137339 8 C -0.276284 9 H 0.137193 10 H 0.152083 11 C -0.285028 12 H 0.138435 13 H 0.145208 14 C -0.288482 15 H 0.145450 16 H 0.138327 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007876 4 C -0.004632 6 C -0.010148 8 C 0.012992 11 C -0.001385 14 C -0.004704 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3629 Y= -0.0095 Z= 0.1387 Tot= 0.3887 N-N= 1.437816018349D+02 E-N=-2.455507915077D+02 KE=-2.102730376905D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 42.320 -1.193 57.485 -11.788 -1.192 25.733 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 0.015643214 -0.004548715 0.005977157 2 1 -0.000006861 -0.000010366 0.000022082 3 1 0.000009034 0.000002405 0.000036902 4 6 -0.000010873 -0.000037509 0.000021776 5 1 0.000000229 0.000005763 -0.000002296 6 6 -0.000014538 0.000016134 0.000009827 7 1 -0.000003003 -0.000007238 -0.000011675 8 6 0.016079853 0.007946357 0.006800529 9 1 -0.000005230 -0.000000852 0.000018846 10 1 -0.000001362 0.000007714 0.000019491 11 6 -0.016076013 -0.007957117 -0.006783283 12 1 0.000008328 -0.000004585 -0.000004115 13 1 -0.000003170 0.000005113 -0.000046404 14 6 -0.015623109 0.004589908 -0.006063280 15 1 0.000007598 0.000007665 0.000004506 16 1 -0.000004099 -0.000014678 -0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.016079853 RMS 0.005281193 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014298481 RMS 0.002270946 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 --- -0.02722 0.00173 0.00657 0.00889 0.00986 Eigenvalues --- 0.01223 0.01349 0.01525 0.01624 0.01886 Eigenvalues --- 0.02119 0.02449 0.02539 0.02697 0.03120 Eigenvalues --- 0.03465 0.04084 0.04301 0.04510 0.05449 Eigenvalues --- 0.05871 0.06020 0.06670 0.08113 0.09291 Eigenvalues --- 0.10764 0.10962 0.12197 0.21749 0.22620 Eigenvalues --- 0.24964 0.26080 0.26452 0.27055 0.27205 Eigenvalues --- 0.27308 0.27690 0.27906 0.40330 0.59391 Eigenvalues --- 0.60885 0.68346 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D18 D1 1 -0.53522 -0.50692 -0.23832 0.21060 -0.19396 D21 D42 D47 A17 R13 1 0.16964 -0.16917 0.16307 -0.16171 -0.13658 RFO step: Lambda0=9.780805236D-03 Lambda=-2.74837147D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.785 Iteration 1 RMS(Cart)= 0.02516903 RMS(Int)= 0.00144413 Iteration 2 RMS(Cart)= 0.00113129 RMS(Int)= 0.00084978 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00084978 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04997 -0.00070 0.00000 0.00010 0.00076 2.05073 R2 2.04418 -0.00001 0.00000 0.00097 0.00097 2.04515 R3 2.56935 0.00040 0.00000 0.02786 0.02802 2.59737 R4 4.15740 0.01430 0.00000 -0.16244 -0.16229 3.99511 R5 4.38483 0.00295 0.00000 0.00470 0.00432 4.38915 R6 2.06011 0.00000 0.00000 -0.00100 -0.00100 2.05911 R7 2.71265 0.00100 0.00000 -0.03755 -0.03736 2.67529 R8 2.05964 0.00000 0.00000 -0.00097 -0.00097 2.05867 R9 2.57175 0.00058 0.00000 0.02818 0.02821 2.59996 R10 2.04530 0.00000 0.00000 0.00103 0.00103 2.04633 R11 2.05138 -0.00018 0.00000 -0.00025 0.00036 2.05174 R12 4.09004 0.01395 0.00000 -0.14057 -0.14080 3.94924 R13 4.36369 0.00346 0.00000 0.00286 0.00259 4.36628 R14 4.17137 0.00180 0.00000 0.08739 0.08734 4.25871 R15 2.04671 -0.00109 0.00000 0.00005 0.00015 2.04686 R16 2.04738 0.00004 0.00000 0.00110 0.00110 2.04848 R17 2.57059 -0.00099 0.00000 0.03211 0.03192 2.60251 R18 2.04606 -0.00001 0.00000 0.00087 0.00087 2.04693 R19 2.04497 0.00001 0.00000 0.00075 0.00075 2.04571 A1 1.97777 -0.00020 0.00000 -0.00079 -0.00288 1.97489 A2 2.14494 0.00076 0.00000 -0.01146 -0.01370 2.13124 A3 2.12612 -0.00002 0.00000 -0.01286 -0.01336 2.11276 A4 1.79205 -0.00045 0.00000 -0.01586 -0.01599 1.77606 A5 1.71816 0.00304 0.00000 0.02952 0.02981 1.74797 A6 2.10877 0.00000 0.00000 -0.00888 -0.00879 2.09997 A7 2.11676 -0.00002 0.00000 -0.01266 -0.01301 2.10375 A8 2.04458 0.00009 0.00000 0.01860 0.01871 2.06329 A9 2.04533 -0.00001 0.00000 0.01852 0.01867 2.06400 A10 2.11535 0.00015 0.00000 -0.01223 -0.01270 2.10265 A11 2.10882 -0.00007 0.00000 -0.00909 -0.00890 2.09991 A12 2.12343 -0.00023 0.00000 -0.01439 -0.01494 2.10849 A13 2.14144 0.00050 0.00000 -0.01168 -0.01439 2.12705 A14 1.73137 0.00278 0.00000 0.02578 0.02602 1.75738 A15 1.97729 0.00016 0.00000 -0.00080 -0.00219 1.97510 A16 1.78151 0.00007 0.00000 -0.00298 -0.00311 1.77840 A17 1.47829 0.00461 0.00000 -0.06066 -0.06047 1.41782 A18 1.51762 -0.00088 0.00000 0.04668 0.04682 1.56443 A19 1.52321 0.00068 0.00000 0.05781 0.05876 1.58197 A20 1.91892 -0.00052 0.00000 0.00273 0.00263 1.92154 A21 1.99718 -0.00011 0.00000 0.06035 0.06027 2.05745 A22 1.72041 0.00033 0.00000 0.00127 0.00198 1.72239 A23 1.99233 -0.00027 0.00000 0.00035 -0.00311 1.98922 A24 2.12649 0.00112 0.00000 -0.01440 -0.01537 2.11111 A25 2.12267 -0.00065 0.00000 -0.01792 -0.01988 2.10279 A26 1.91752 -0.00124 0.00000 -0.00061 -0.00102 1.91651 A27 1.50676 0.00089 0.00000 0.06382 0.06498 1.57174 A28 1.50926 0.00020 0.00000 0.04943 0.04995 1.55921 A29 1.72775 -0.00007 0.00000 -0.00607 -0.00480 1.72295 A30 1.97534 -0.00009 0.00000 0.06835 0.06798 2.04332 A31 1.22649 0.00029 0.00000 0.04734 0.04725 1.27374 A32 2.12572 -0.00061 0.00000 -0.01732 -0.01938 2.10634 A33 2.12966 0.00070 0.00000 -0.01476 -0.01622 2.11344 A34 1.99367 -0.00002 0.00000 0.00170 -0.00186 1.99180 D1 2.85560 0.00222 0.00000 -0.10312 -0.10303 2.75256 D2 -0.46397 0.00272 0.00000 -0.12109 -0.12070 -0.58467 D3 0.01135 -0.00003 0.00000 0.00325 0.00306 0.01440 D4 2.97496 0.00047 0.00000 -0.01471 -0.01461 2.96035 D5 -1.92043 -0.00165 0.00000 0.00675 0.00698 -1.91345 D6 1.04318 -0.00115 0.00000 -0.01121 -0.01068 1.03250 D7 -3.09134 0.00047 0.00000 0.00640 0.00688 -3.08447 D8 -0.95225 -0.00003 0.00000 0.01244 0.01227 -0.93997 D9 1.04754 -0.00016 0.00000 0.00307 0.00431 1.05184 D10 -0.90218 0.00146 0.00000 -0.00166 -0.00189 -0.90407 D11 1.23691 0.00096 0.00000 0.00438 0.00351 1.24042 D12 -3.04649 0.00083 0.00000 -0.00498 -0.00446 -3.05094 D13 -2.97047 -0.00044 0.00000 0.01652 0.01661 -2.95386 D14 -0.00448 0.00004 0.00000 -0.00207 -0.00200 -0.00648 D15 -0.00057 0.00004 0.00000 -0.00337 -0.00330 -0.00387 D16 2.96541 0.00051 0.00000 -0.02196 -0.02191 2.94350 D17 -2.98492 -0.00074 0.00000 0.01293 0.01302 -2.97190 D18 0.48101 -0.00242 0.00000 0.11644 0.11607 0.59708 D19 -1.05781 0.00126 0.00000 0.02196 0.02153 -1.03628 D20 -0.02530 -0.00024 0.00000 -0.00360 -0.00323 -0.02853 D21 -2.84256 -0.00192 0.00000 0.09991 0.09982 -2.74274 D22 1.90181 0.00176 0.00000 0.00543 0.00528 1.90709 D23 -2.09432 0.00035 0.00000 -0.06853 -0.06821 -2.16253 D24 1.34705 -0.00113 0.00000 0.02926 0.02963 1.37668 D25 3.06065 -0.00046 0.00000 -0.00225 -0.00229 3.05836 D26 -1.22629 -0.00071 0.00000 -0.01009 -0.00937 -1.23565 D27 0.91624 -0.00123 0.00000 -0.00576 -0.00559 0.91065 D28 -1.03493 0.00037 0.00000 -0.00913 -0.00967 -1.04460 D29 0.96132 0.00011 0.00000 -0.01697 -0.01675 0.94457 D30 3.10385 -0.00040 0.00000 -0.01264 -0.01297 3.09088 D31 -2.13329 -0.00016 0.00000 -0.01613 -0.01738 -2.15067 D32 -0.00706 -0.00017 0.00000 0.00338 0.00339 -0.00367 D33 0.45132 -0.00072 0.00000 0.00607 0.00536 0.45669 D34 -1.72229 -0.00017 0.00000 -0.06885 -0.06876 -1.79105 D35 1.71313 -0.00045 0.00000 0.05874 0.05823 1.77136 D36 -0.46593 0.00030 0.00000 -0.00027 0.00042 -0.46550 D37 -0.00755 -0.00025 0.00000 0.00242 0.00240 -0.00515 D38 -2.18116 0.00030 0.00000 -0.07249 -0.07172 -2.25288 D39 1.25426 0.00002 0.00000 0.05509 0.05526 1.30953 D40 -1.73731 0.00078 0.00000 -0.05089 -0.05034 -1.78765 D41 -1.27893 0.00022 0.00000 -0.04820 -0.04836 -1.32729 D42 2.83064 0.00078 0.00000 -0.12311 -0.12249 2.70816 D43 -0.01712 0.00050 0.00000 0.00447 0.00450 -0.01262 D44 1.72848 0.00004 0.00000 0.06995 0.06985 1.79834 D45 2.18686 -0.00052 0.00000 0.07265 0.07183 2.25869 D46 0.01325 0.00004 0.00000 -0.00227 -0.00229 0.01096 D47 -2.83451 -0.00025 0.00000 0.12531 0.12469 -2.70982 Item Value Threshold Converged? Maximum Force 0.014298 0.000450 NO RMS Force 0.002271 0.000300 NO Maximum Displacement 0.087668 0.001800 NO RMS Displacement 0.025296 0.001200 NO Predicted change in Energy= 4.086073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.519884 -1.368498 0.499513 2 1 0 0.170808 -1.036952 1.472075 3 1 0 0.497862 -2.444286 0.383537 4 6 0 1.325358 -0.586278 -0.293276 5 1 0 1.947204 -1.041048 -1.063859 6 6 0 1.189427 0.822873 -0.288072 7 1 0 1.714894 1.394561 -1.052176 8 6 0 0.243343 1.429659 0.505447 9 1 0 0.026439 2.485439 0.401097 10 1 0 -0.030110 1.031523 1.477832 11 6 0 -1.503729 0.555561 -0.236951 12 1 0 -2.075208 1.061544 0.531559 13 1 0 -1.408723 1.119070 -1.158094 14 6 0 -1.381557 -0.816191 -0.241423 15 1 0 -1.179108 -1.350110 -1.161881 16 1 0 -1.843331 -1.421069 0.528504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085197 0.000000 3 H 1.082246 1.808997 0.000000 4 C 1.374471 2.156979 2.143599 0.000000 5 H 2.142101 3.096217 2.482866 1.089635 0.000000 6 C 2.422949 2.755839 3.406413 1.415702 2.156449 7 H 3.386780 3.829921 4.275416 2.156708 2.446690 8 C 2.811795 2.650245 3.884210 2.423369 3.386776 9 H 3.886644 3.684437 4.952246 3.406581 4.274523 10 H 2.649471 2.078218 3.682049 2.755249 3.829557 11 C 2.887800 2.874185 3.659297 3.051345 3.891256 12 H 3.555366 3.214474 4.351258 3.867754 4.811034 13 H 3.557412 3.749818 4.325413 3.336364 3.992147 14 C 2.114120 2.322638 2.563881 2.717156 3.436220 15 H 2.376371 2.976250 2.529381 2.758671 3.143080 16 H 2.363977 2.257128 2.559136 3.378283 4.128946 6 7 8 9 10 6 C 0.000000 7 H 1.089402 0.000000 8 C 1.375840 2.143101 0.000000 9 H 2.142807 2.480504 1.082871 0.000000 10 H 2.156206 3.094798 1.085735 1.810091 0.000000 11 C 2.706873 3.424624 2.089848 2.544199 2.310535 12 H 3.374404 4.121164 2.347738 2.541932 2.253610 13 H 2.755913 3.137531 2.364986 2.521454 2.975961 14 C 3.049371 3.890083 2.870880 3.646374 2.862916 15 H 3.330969 3.990050 3.539839 4.313662 3.736369 16 H 3.860013 4.804924 3.532902 4.332792 3.194402 11 12 13 14 15 11 C 0.000000 12 H 1.083150 0.000000 13 H 1.084008 1.817261 0.000000 14 C 1.377188 2.145819 2.141555 0.000000 15 H 2.143001 3.080066 2.479836 1.083188 0.000000 16 H 2.146699 2.493420 3.079903 1.082544 1.817589 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 0.451962 -1.389321 0.504710 2 1 0 0.107632 -1.042252 1.473540 3 1 0 0.385109 -2.463289 0.389046 4 6 0 1.298087 -0.642999 -0.280304 5 1 0 1.907622 -1.124659 -1.044356 6 6 0 1.222514 0.770681 -0.277164 7 1 0 1.779608 1.318667 -1.036212 8 6 0 0.295326 1.418107 0.506480 9 1 0 0.124842 2.482102 0.399430 10 1 0 -0.004667 1.032928 1.476255 11 6 0 -1.479990 0.618846 -0.253061 12 1 0 -2.036996 1.149517 0.509401 13 1 0 -1.351713 1.176927 -1.173476 14 6 0 -1.416569 -0.756878 -0.255627 15 1 0 -1.227905 -1.299816 -1.173735 16 1 0 -1.911510 -1.340744 0.509904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4225213 3.8888514 2.4664273 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 144.2467580766 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999762 0.000417 0.005153 0.021212 Ang= 2.50 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) = 0.113009538211 A.U. after 15 cycles NFock= 14 Conv=0.46D-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 -0.003580355 -0.003789511 0.002752366 2 1 0.000539902 0.000190035 0.000604748 3 1 0.000360089 -0.000223278 0.000160290 4 6 0.002221760 0.007045281 -0.003526623 5 1 0.000454349 0.000093420 0.000283126 6 6 0.003423666 -0.006489720 -0.003612296 7 1 0.000427288 -0.000011143 0.000249139 8 6 -0.003181833 0.003180623 0.003083297 9 1 0.000080825 0.000182411 0.000164123 10 1 0.000582400 0.000032173 0.000743306 11 6 -0.000957070 0.006181835 -0.000564399 12 1 -0.000637448 0.000007494 0.000137299 13 1 -0.000111652 0.000228117 -0.000270018 14 6 0.000951671 -0.006237454 -0.000008024 15 1 -0.000085353 -0.000249136 -0.000277377 16 1 -0.000488237 -0.000141146 0.000081043 ------------------------------------------------------------------- Cartesian Forces: Max 0.007045281 RMS 0.002419672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006640773 RMS 0.001126928 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 --- -0.05355 0.00173 0.00673 0.00891 0.00984 Eigenvalues --- 0.01264 0.01353 0.01529 0.01627 0.01886 Eigenvalues --- 0.02118 0.02444 0.02651 0.02715 0.03121 Eigenvalues --- 0.03457 0.04094 0.04314 0.04643 0.05445 Eigenvalues --- 0.05864 0.06122 0.06661 0.08091 0.09347 Eigenvalues --- 0.10762 0.10959 0.12193 0.21721 0.22598 Eigenvalues --- 0.24950 0.26080 0.26450 0.27052 0.27202 Eigenvalues --- 0.27302 0.27689 0.27905 0.40047 0.59382 Eigenvalues --- 0.60873 0.67893 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D18 1 -0.54799 -0.51067 -0.22958 -0.19869 0.19797 D21 A17 D42 D47 R13 1 0.17010 -0.16716 -0.15696 0.15100 -0.12497 RFO step: Lambda0=7.553067117D-05 Lambda=-3.61543872D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00686076 RMS(Int)= 0.00003545 Iteration 2 RMS(Cart)= 0.00003286 RMS(Int)= 0.00001770 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05073 0.00021 0.00000 0.00040 0.00040 2.05113 R2 2.04515 0.00020 0.00000 -0.00079 -0.00079 2.04436 R3 2.59737 0.00583 0.00000 0.00837 0.00838 2.60575 R4 3.99511 -0.00005 0.00000 0.01457 0.01455 4.00966 R5 4.38915 0.00054 0.00000 0.02372 0.02372 4.41287 R6 2.05911 0.00002 0.00000 0.00036 0.00036 2.05947 R7 2.67529 -0.00331 0.00000 -0.00916 -0.00914 2.66615 R8 2.05867 0.00003 0.00000 0.00054 0.00054 2.05921 R9 2.59996 0.00576 0.00000 0.00733 0.00735 2.60731 R10 2.04633 0.00015 0.00000 -0.00134 -0.00134 2.04498 R11 2.05174 0.00022 0.00000 -0.00004 -0.00007 2.05167 R12 3.94924 0.00023 0.00000 0.03742 0.03743 3.98667 R13 4.36628 0.00041 0.00000 0.04004 0.04005 4.40633 R14 4.25871 0.00053 0.00000 0.04473 0.04474 4.30344 R15 2.04686 0.00040 0.00000 -0.00013 -0.00015 2.04671 R16 2.04848 0.00034 0.00000 -0.00078 -0.00078 2.04769 R17 2.60251 0.00664 0.00000 0.00786 0.00784 2.61035 R18 2.04693 0.00034 0.00000 -0.00005 -0.00005 2.04688 R19 2.04571 0.00034 0.00000 0.00020 0.00020 2.04591 A1 1.97489 0.00004 0.00000 0.00397 0.00394 1.97883 A2 2.13124 -0.00033 0.00000 -0.00484 -0.00486 2.12638 A3 2.11276 0.00015 0.00000 -0.00107 -0.00105 2.11172 A4 1.77606 0.00026 0.00000 0.00778 0.00777 1.78384 A5 1.74797 -0.00017 0.00000 -0.00749 -0.00751 1.74046 A6 2.09997 -0.00008 0.00000 -0.00331 -0.00334 2.09663 A7 2.10375 0.00050 0.00000 0.00417 0.00415 2.10790 A8 2.06329 -0.00033 0.00000 0.00154 0.00152 2.06480 A9 2.06400 -0.00033 0.00000 0.00125 0.00121 2.06521 A10 2.10265 0.00048 0.00000 0.00472 0.00470 2.10735 A11 2.09991 -0.00007 0.00000 -0.00329 -0.00334 2.09658 A12 2.10849 0.00023 0.00000 0.00184 0.00185 2.11034 A13 2.12705 -0.00009 0.00000 -0.00209 -0.00209 2.12495 A14 1.75738 -0.00020 0.00000 -0.01248 -0.01248 1.74490 A15 1.97510 -0.00014 0.00000 0.00263 0.00261 1.97771 A16 1.77840 0.00011 0.00000 0.00372 0.00372 1.78211 A17 1.41782 0.00002 0.00000 -0.00155 -0.00155 1.41627 A18 1.56443 0.00011 0.00000 0.00198 0.00198 1.56641 A19 1.58197 0.00014 0.00000 -0.00699 -0.00700 1.57496 A20 1.92154 -0.00031 0.00000 -0.00320 -0.00318 1.91836 A21 2.05745 0.00013 0.00000 -0.01118 -0.01117 2.04628 A22 1.72239 -0.00018 0.00000 -0.00163 -0.00163 1.72076 A23 1.98922 -0.00004 0.00000 0.00307 0.00307 1.99228 A24 2.11111 0.00012 0.00000 -0.00185 -0.00186 2.10925 A25 2.10279 -0.00004 0.00000 0.00247 0.00244 2.10523 A26 1.91651 -0.00021 0.00000 0.00137 0.00137 1.91787 A27 1.57174 0.00012 0.00000 -0.00302 -0.00302 1.56873 A28 1.55921 0.00018 0.00000 0.00308 0.00308 1.56230 A29 1.72295 -0.00017 0.00000 -0.00042 -0.00042 1.72253 A30 2.04332 0.00012 0.00000 -0.00464 -0.00464 2.03868 A31 1.27374 0.00020 0.00000 0.00640 0.00641 1.28015 A32 2.10634 -0.00007 0.00000 0.00045 0.00044 2.10678 A33 2.11344 0.00008 0.00000 -0.00258 -0.00257 2.11086 A34 1.99180 -0.00004 0.00000 0.00166 0.00166 1.99346 D1 2.75256 -0.00036 0.00000 -0.00977 -0.00977 2.74279 D2 -0.58467 0.00009 0.00000 0.00481 0.00481 -0.57985 D3 0.01440 0.00006 0.00000 -0.00480 -0.00479 0.00961 D4 2.96035 0.00050 0.00000 0.00978 0.00979 2.97014 D5 -1.91345 -0.00021 0.00000 -0.00869 -0.00866 -1.92211 D6 1.03250 0.00024 0.00000 0.00589 0.00592 1.03842 D7 -3.08447 0.00015 0.00000 -0.00126 -0.00123 -3.08570 D8 -0.93997 0.00007 0.00000 -0.00174 -0.00172 -0.94170 D9 1.05184 0.00003 0.00000 -0.00006 -0.00004 1.05180 D10 -0.90407 0.00034 0.00000 -0.00243 -0.00242 -0.90648 D11 1.24042 0.00026 0.00000 -0.00291 -0.00291 1.23751 D12 -3.05094 0.00022 0.00000 -0.00122 -0.00123 -3.05217 D13 -2.95386 -0.00042 0.00000 -0.00994 -0.00999 -2.96384 D14 -0.00648 0.00000 0.00000 0.00517 0.00518 -0.00131 D15 -0.00387 0.00003 0.00000 0.00379 0.00379 -0.00008 D16 2.94350 0.00046 0.00000 0.01891 0.01895 2.96246 D17 -2.97190 -0.00027 0.00000 -0.00387 -0.00389 -2.97579 D18 0.59708 -0.00025 0.00000 -0.01119 -0.01119 0.58589 D19 -1.03628 -0.00018 0.00000 -0.00733 -0.00735 -1.04363 D20 -0.02853 0.00013 0.00000 0.01208 0.01207 -0.01646 D21 -2.74274 0.00015 0.00000 0.00477 0.00477 -2.73797 D22 1.90709 0.00023 0.00000 0.00863 0.00861 1.91570 D23 -2.16253 0.00022 0.00000 0.01678 0.01673 -2.14580 D24 1.37668 0.00015 0.00000 0.01004 0.01001 1.38668 D25 3.05836 -0.00021 0.00000 -0.00185 -0.00187 3.05648 D26 -1.23565 -0.00026 0.00000 0.00125 0.00123 -1.23443 D27 0.91065 -0.00032 0.00000 0.00005 0.00003 0.91068 D28 -1.04460 0.00000 0.00000 -0.00329 -0.00330 -1.04791 D29 0.94457 -0.00004 0.00000 -0.00019 -0.00021 0.94437 D30 3.09088 -0.00011 0.00000 -0.00139 -0.00140 3.08948 D31 -2.15067 -0.00016 0.00000 -0.00168 -0.00167 -2.15234 D32 -0.00367 0.00000 0.00000 0.00155 0.00157 -0.00210 D33 0.45669 -0.00001 0.00000 -0.00210 -0.00208 0.45461 D34 -1.79105 0.00003 0.00000 0.00421 0.00423 -1.78682 D35 1.77136 0.00012 0.00000 0.00513 0.00515 1.77651 D36 -0.46550 -0.00004 0.00000 0.00658 0.00655 -0.45895 D37 -0.00515 -0.00005 0.00000 0.00293 0.00290 -0.00225 D38 -2.25288 -0.00001 0.00000 0.00923 0.00921 -2.24368 D39 1.30953 0.00009 0.00000 0.01015 0.01013 1.31965 D40 -1.78765 0.00001 0.00000 0.00219 0.00219 -1.78546 D41 -1.32729 0.00000 0.00000 -0.00146 -0.00146 -1.32875 D42 2.70816 0.00004 0.00000 0.00484 0.00485 2.71300 D43 -0.01262 0.00013 0.00000 0.00577 0.00577 -0.00685 D44 1.79834 -0.00006 0.00000 -0.00826 -0.00827 1.79007 D45 2.25869 -0.00007 0.00000 -0.01191 -0.01191 2.24678 D46 0.01096 -0.00003 0.00000 -0.00561 -0.00561 0.00535 D47 -2.70982 0.00006 0.00000 -0.00468 -0.00469 -2.71450 Item Value Threshold Converged? Maximum Force 0.006641 0.000450 NO RMS Force 0.001127 0.000300 NO Maximum Displacement 0.022063 0.001800 NO RMS Displacement 0.006857 0.001200 NO Predicted change in Energy=-1.443417D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520393 -1.372038 0.502522 2 1 0 0.176228 -1.036515 1.475707 3 1 0 0.507558 -2.447936 0.390137 4 6 0 1.321096 -0.584117 -0.297122 5 1 0 1.947743 -1.040815 -1.062930 6 6 0 1.186717 0.820328 -0.292616 7 1 0 1.714753 1.392738 -1.054812 8 6 0 0.249793 1.436613 0.511133 9 1 0 0.037489 2.492739 0.408205 10 1 0 -0.020029 1.036886 1.483840 11 6 0 -1.513275 0.555488 -0.241102 12 1 0 -2.086883 1.058024 0.527973 13 1 0 -1.410305 1.122205 -1.158927 14 6 0 -1.386894 -0.820047 -0.245598 15 1 0 -1.178129 -1.353352 -1.164968 16 1 0 -1.852803 -1.424404 0.522392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085410 0.000000 3 H 1.081828 1.811174 0.000000 4 C 1.378904 2.158312 2.146623 0.000000 5 H 2.144220 3.095636 2.483048 1.089827 0.000000 6 C 2.425428 2.756070 3.407192 1.410866 2.153230 7 H 3.390542 3.830386 4.277380 2.153373 2.444695 8 C 2.821670 2.655594 3.894972 2.425761 3.390924 9 H 3.895971 3.689776 4.963019 3.407664 4.277770 10 H 2.656681 2.082684 3.690328 2.756463 3.830797 11 C 2.898989 2.887270 3.674613 3.055404 3.899003 12 H 3.564230 3.225983 4.363700 3.871915 4.818123 13 H 3.565004 3.757453 4.338629 3.333885 3.995541 14 C 2.121820 2.335188 2.577427 2.718736 3.440432 15 H 2.380304 2.984600 2.541261 2.755177 3.143113 16 H 2.373856 2.275134 2.576124 3.383979 4.135763 6 7 8 9 10 6 C 0.000000 7 H 1.089687 0.000000 8 C 1.379727 2.144812 0.000000 9 H 2.146819 2.482667 1.082159 0.000000 10 H 2.158455 3.095295 1.085699 1.811023 0.000000 11 C 2.713438 3.432677 2.109655 2.565036 2.331727 12 H 3.383241 4.131547 2.367207 2.566263 2.277283 13 H 2.754295 3.138473 2.375684 2.535818 2.987367 14 C 3.052296 3.895056 2.888581 3.664816 2.882269 15 H 3.328420 3.990227 3.554178 4.329552 3.751082 16 H 3.865454 4.811581 3.550557 4.350890 3.215803 11 12 13 14 15 11 C 0.000000 12 H 1.083072 0.000000 13 H 1.083593 1.818656 0.000000 14 C 1.381336 2.148383 2.146406 0.000000 15 H 2.146980 3.083281 2.486428 1.083162 0.000000 16 H 2.148993 2.493446 3.083480 1.082648 1.818631 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 0.430645 -1.400081 0.508977 2 1 0 0.100206 -1.042279 1.478978 3 1 0 0.353707 -2.473485 0.398358 4 6 0 1.283324 -0.663668 -0.286014 5 1 0 1.886879 -1.159023 -1.046321 6 6 0 1.233950 0.746333 -0.284942 7 1 0 1.801180 1.284168 -1.044154 8 6 0 0.330047 1.419794 0.510707 9 1 0 0.182655 2.486582 0.404367 10 1 0 0.029429 1.039200 1.482057 11 6 0 -1.477411 0.645055 -0.253176 12 1 0 -2.025283 1.182970 0.510714 13 1 0 -1.333658 1.202523 -1.171183 14 6 0 -1.434276 -0.735607 -0.254349 15 1 0 -1.251322 -1.282541 -1.171208 16 1 0 -1.941465 -1.309067 0.511177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3975102 3.8667857 2.4556429 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 144.0452254453 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 0.000514 -0.001473 0.008866 Ang= 1.03 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) = 0.112862837854 A.U. after 14 cycles NFock= 13 Conv=0.72D-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 -0.000059595 -0.000135049 0.000241316 2 1 -0.000043263 0.000001939 -0.000021875 3 1 -0.000075069 0.000011311 -0.000009215 4 6 0.000293896 -0.000357201 -0.000189008 5 1 -0.000011390 -0.000007720 -0.000027181 6 6 0.000082025 0.000505394 -0.000024325 7 1 -0.000003822 0.000010546 -0.000018323 8 6 0.000327898 0.000249914 0.000247596 9 1 -0.000078377 -0.000059959 -0.000046571 10 1 -0.000052535 -0.000052124 -0.000048182 11 6 -0.000505582 -0.000017114 -0.000175001 12 1 0.000117773 0.000023437 0.000022402 13 1 0.000080157 -0.000003133 0.000058936 14 6 -0.000205472 -0.000157174 -0.000048281 15 1 0.000055453 -0.000002364 0.000014672 16 1 0.000077903 -0.000010702 0.000023040 ------------------------------------------------------------------- Cartesian Forces: Max 0.000505582 RMS 0.000160964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494716 RMS 0.000079558 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05552 0.00173 0.00727 0.00887 0.00928 Eigenvalues --- 0.01261 0.01354 0.01527 0.01625 0.01874 Eigenvalues --- 0.02116 0.02506 0.02650 0.02717 0.03191 Eigenvalues --- 0.03480 0.04107 0.04319 0.04654 0.05456 Eigenvalues --- 0.05861 0.06121 0.06654 0.08084 0.09404 Eigenvalues --- 0.10760 0.10962 0.12194 0.21720 0.22596 Eigenvalues --- 0.24951 0.26080 0.26452 0.27052 0.27201 Eigenvalues --- 0.27298 0.27690 0.27905 0.40157 0.59386 Eigenvalues --- 0.60869 0.67751 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D18 D1 1 -0.54049 -0.52269 -0.22441 0.19782 -0.18928 D21 A17 D42 D47 R13 1 0.16486 -0.16451 -0.15607 0.15080 -0.14296 RFO step: Lambda0=1.756686712D-06 Lambda=-4.80648817D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00188169 RMS(Int)= 0.00000275 Iteration 2 RMS(Cart)= 0.00000251 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05113 0.00000 0.00000 0.00017 0.00017 2.05130 R2 2.04436 -0.00001 0.00000 0.00005 0.00005 2.04441 R3 2.60575 0.00033 0.00000 0.00132 0.00132 2.60707 R4 4.00966 0.00011 0.00000 -0.00998 -0.00998 3.99968 R5 4.41287 -0.00003 0.00000 -0.00242 -0.00242 4.41044 R6 2.05947 0.00002 0.00000 -0.00027 -0.00027 2.05921 R7 2.66615 0.00049 0.00000 0.00044 0.00045 2.66660 R8 2.05921 0.00002 0.00000 -0.00012 -0.00012 2.05909 R9 2.60731 0.00011 0.00000 0.00048 0.00048 2.60779 R10 2.04498 -0.00004 0.00000 -0.00032 -0.00032 2.04467 R11 2.05167 0.00001 0.00000 -0.00008 -0.00008 2.05160 R12 3.98667 0.00032 0.00000 0.00401 0.00400 3.99068 R13 4.40633 0.00004 0.00000 0.00111 0.00111 4.40744 R14 4.30344 -0.00002 0.00000 -0.00115 -0.00115 4.30229 R15 2.04671 -0.00006 0.00000 -0.00030 -0.00030 2.04641 R16 2.04769 -0.00004 0.00000 -0.00030 -0.00030 2.04739 R17 2.61035 0.00016 0.00000 0.00087 0.00087 2.61122 R18 2.04688 0.00000 0.00000 0.00016 0.00016 2.04703 R19 2.04591 -0.00001 0.00000 0.00009 0.00009 2.04600 A1 1.97883 0.00000 0.00000 -0.00018 -0.00018 1.97865 A2 2.12638 0.00001 0.00000 -0.00080 -0.00080 2.12558 A3 2.11172 0.00000 0.00000 -0.00027 -0.00026 2.11145 A4 1.78384 -0.00009 0.00000 -0.00328 -0.00328 1.78055 A5 1.74046 0.00011 0.00000 0.00296 0.00296 1.74342 A6 2.09663 0.00004 0.00000 0.00030 0.00030 2.09693 A7 2.10790 -0.00009 0.00000 -0.00116 -0.00116 2.10674 A8 2.06480 0.00004 0.00000 0.00066 0.00066 2.06547 A9 2.06521 0.00003 0.00000 0.00046 0.00046 2.06567 A10 2.10735 -0.00007 0.00000 -0.00086 -0.00086 2.10649 A11 2.09658 0.00003 0.00000 0.00035 0.00035 2.09692 A12 2.11034 -0.00003 0.00000 0.00043 0.00043 2.11077 A13 2.12495 0.00001 0.00000 -0.00038 -0.00038 2.12457 A14 1.74490 0.00009 0.00000 0.00018 0.00018 1.74508 A15 1.97771 0.00004 0.00000 0.00076 0.00075 1.97846 A16 1.78211 -0.00003 0.00000 -0.00102 -0.00102 1.78109 A17 1.41627 0.00010 0.00000 0.00133 0.00133 1.41760 A18 1.56641 -0.00004 0.00000 -0.00103 -0.00103 1.56539 A19 1.57496 -0.00004 0.00000 -0.00166 -0.00166 1.57330 A20 1.91836 0.00002 0.00000 -0.00001 -0.00001 1.91835 A21 2.04628 -0.00004 0.00000 -0.00181 -0.00181 2.04447 A22 1.72076 0.00000 0.00000 0.00028 0.00028 1.72104 A23 1.99228 0.00000 0.00000 0.00064 0.00063 1.99292 A24 2.10925 -0.00001 0.00000 0.00042 0.00042 2.10967 A25 2.10523 0.00003 0.00000 0.00007 0.00007 2.10529 A26 1.91787 -0.00001 0.00000 -0.00051 -0.00051 1.91736 A27 1.56873 -0.00001 0.00000 0.00263 0.00263 1.57136 A28 1.56230 -0.00003 0.00000 0.00131 0.00131 1.56361 A29 1.72253 -0.00001 0.00000 -0.00146 -0.00145 1.72108 A30 2.03868 -0.00001 0.00000 0.00322 0.00322 2.04190 A31 1.28015 -0.00003 0.00000 0.00173 0.00173 1.28189 A32 2.10678 0.00002 0.00000 -0.00078 -0.00078 2.10600 A33 2.11086 0.00001 0.00000 -0.00041 -0.00041 2.11046 A34 1.99346 -0.00001 0.00000 -0.00013 -0.00013 1.99333 D1 2.74279 0.00003 0.00000 -0.00296 -0.00296 2.73983 D2 -0.57985 0.00000 0.00000 -0.00417 -0.00417 -0.58402 D3 0.00961 -0.00001 0.00000 0.00073 0.00073 0.01034 D4 2.97014 -0.00004 0.00000 -0.00047 -0.00047 2.96967 D5 -1.92211 0.00002 0.00000 0.00281 0.00281 -1.91930 D6 1.03842 -0.00001 0.00000 0.00160 0.00161 1.04003 D7 -3.08570 -0.00002 0.00000 -0.00154 -0.00154 -3.08723 D8 -0.94170 -0.00001 0.00000 -0.00138 -0.00138 -0.94307 D9 1.05180 -0.00002 0.00000 -0.00154 -0.00154 1.05026 D10 -0.90648 -0.00001 0.00000 -0.00188 -0.00188 -0.90836 D11 1.23751 0.00000 0.00000 -0.00171 -0.00172 1.23580 D12 -3.05217 -0.00001 0.00000 -0.00188 -0.00188 -3.05405 D13 -2.96384 0.00003 0.00000 0.00084 0.00084 -2.96300 D14 -0.00131 0.00000 0.00000 0.00050 0.00050 -0.00081 D15 -0.00008 0.00001 0.00000 -0.00038 -0.00038 -0.00045 D16 2.96246 -0.00003 0.00000 -0.00072 -0.00072 2.96174 D17 -2.97579 0.00007 0.00000 0.00326 0.00326 -2.97253 D18 0.58589 -0.00002 0.00000 0.00079 0.00079 0.58667 D19 -1.04363 0.00008 0.00000 0.00230 0.00230 -1.04133 D20 -0.01646 0.00003 0.00000 0.00292 0.00292 -0.01354 D21 -2.73797 -0.00006 0.00000 0.00045 0.00045 -2.73752 D22 1.91570 0.00004 0.00000 0.00196 0.00196 1.91766 D23 -2.14580 -0.00001 0.00000 0.00081 0.00081 -2.14499 D24 1.38668 -0.00008 0.00000 -0.00144 -0.00145 1.38524 D25 3.05648 0.00002 0.00000 -0.00110 -0.00110 3.05538 D26 -1.23443 0.00002 0.00000 -0.00046 -0.00046 -1.23489 D27 0.91068 0.00004 0.00000 -0.00111 -0.00111 0.90957 D28 -1.04791 0.00002 0.00000 -0.00093 -0.00093 -1.04884 D29 0.94437 0.00002 0.00000 -0.00029 -0.00029 0.94407 D30 3.08948 0.00004 0.00000 -0.00094 -0.00095 3.08853 D31 -2.15234 0.00004 0.00000 -0.00009 -0.00009 -2.15244 D32 -0.00210 0.00000 0.00000 0.00146 0.00146 -0.00064 D33 0.45461 0.00000 0.00000 0.00139 0.00139 0.45599 D34 -1.78682 0.00001 0.00000 -0.00113 -0.00113 -1.78795 D35 1.77651 -0.00003 0.00000 0.00256 0.00256 1.77907 D36 -0.45895 0.00002 0.00000 0.00152 0.00152 -0.45744 D37 -0.00225 0.00002 0.00000 0.00145 0.00145 -0.00080 D38 -2.24368 0.00003 0.00000 -0.00107 -0.00107 -2.24475 D39 1.31965 -0.00002 0.00000 0.00262 0.00262 1.32228 D40 -1.78546 0.00004 0.00000 0.00256 0.00256 -1.78290 D41 -1.32875 0.00004 0.00000 0.00249 0.00249 -1.32626 D42 2.71300 0.00005 0.00000 -0.00003 -0.00003 2.71297 D43 -0.00685 0.00000 0.00000 0.00367 0.00367 -0.00319 D44 1.79007 -0.00001 0.00000 -0.00062 -0.00062 1.78945 D45 2.24678 -0.00001 0.00000 -0.00069 -0.00069 2.24609 D46 0.00535 0.00000 0.00000 -0.00321 -0.00321 0.00214 D47 -2.71450 -0.00005 0.00000 0.00048 0.00048 -2.71402 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.009750 0.001800 NO RMS Displacement 0.001881 0.001200 NO Predicted change in Energy=-1.524857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.517389 -1.369852 0.501824 2 1 0 0.176105 -1.033992 1.476006 3 1 0 0.502399 -2.445738 0.389354 4 6 0 1.321174 -0.583482 -0.297458 5 1 0 1.947117 -1.041307 -1.062968 6 6 0 1.188408 0.821352 -0.292600 7 1 0 1.717238 1.393757 -1.054160 8 6 0 0.251048 1.437523 0.511166 9 1 0 0.036945 2.493028 0.407370 10 1 0 -0.018896 1.037157 1.483531 11 6 0 -1.513503 0.553788 -0.240476 12 1 0 -2.085955 1.055906 0.529509 13 1 0 -1.410094 1.121000 -1.157757 14 6 0 -1.385577 -0.822065 -0.245431 15 1 0 -1.178059 -1.354315 -1.165791 16 1 0 -1.852287 -1.426963 0.521714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085499 0.000000 3 H 1.081853 1.811162 0.000000 4 C 1.379601 2.158545 2.147115 0.000000 5 H 2.144910 3.095631 2.483722 1.089686 0.000000 6 C 2.425438 2.755908 3.407279 1.411102 2.153743 7 H 3.390908 3.830247 4.278000 2.153819 2.445907 8 C 2.819996 2.654226 3.893293 2.425593 3.391039 9 H 3.893788 3.687983 4.960684 3.407483 4.278104 10 H 2.654249 2.080322 3.687753 2.755753 3.830127 11 C 2.894118 2.884810 3.668474 3.054835 3.898296 12 H 3.558436 3.221869 4.356688 3.870399 4.816633 13 H 3.560020 3.754560 4.332759 3.332446 3.994424 14 C 2.116540 2.333905 2.569771 2.717743 3.438500 15 H 2.378177 2.985877 2.536458 2.755785 3.142494 16 H 2.370448 2.275846 2.569040 3.384281 4.134661 6 7 8 9 10 6 C 0.000000 7 H 1.089624 0.000000 8 C 1.379981 2.145197 0.000000 9 H 2.147166 2.483516 1.081991 0.000000 10 H 2.158424 3.095351 1.085659 1.811298 0.000000 11 C 2.715626 3.435886 2.111774 2.565978 2.332315 12 H 3.384129 4.133573 2.368026 2.566504 2.276673 13 H 2.755085 3.140913 2.375896 2.534956 2.986446 14 C 3.054250 3.897611 2.890799 3.666000 2.883371 15 H 3.331089 3.993383 3.556528 4.330487 3.752559 16 H 3.868314 4.814701 3.553788 4.352999 3.218431 11 12 13 14 15 11 C 0.000000 12 H 1.082913 0.000000 13 H 1.083433 1.818761 0.000000 14 C 1.381796 2.148915 2.146728 0.000000 15 H 2.146995 3.083421 2.486180 1.083244 0.000000 16 H 2.149205 2.493852 3.083549 1.082697 1.818663 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 0.395228 -1.406887 0.509516 2 1 0 0.075517 -1.040770 1.480109 3 1 0 0.291587 -2.478135 0.399552 4 6 0 1.267896 -0.692632 -0.285209 5 1 0 1.859490 -1.203340 -1.044557 6 6 0 1.252526 0.718387 -0.284840 7 1 0 1.833094 1.242424 -1.043527 8 6 0 0.363493 1.412930 0.509880 9 1 0 0.238831 2.482267 0.401798 10 1 0 0.053587 1.039436 1.481022 11 6 0 -1.462604 0.676819 -0.253731 12 1 0 -1.997240 1.227227 0.510413 13 1 0 -1.305187 1.230612 -1.171533 14 6 0 -1.449643 -0.704916 -0.254307 15 1 0 -1.280000 -1.255440 -1.171673 16 1 0 -1.971058 -1.266488 0.510543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3999839 3.8668061 2.4561477 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 144.0520558925 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 0.000391 0.000230 0.011419 Ang= 1.31 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) = 0.112860442297 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 -0.000351843 -0.000095531 0.000004575 2 1 0.000008856 0.000009265 0.000007997 3 1 0.000051154 -0.000027294 0.000022269 4 6 0.000096220 0.000256256 -0.000123129 5 1 0.000008450 0.000002346 0.000006703 6 6 0.000056464 -0.000174734 -0.000046030 7 1 0.000002816 -0.000000798 0.000001516 8 6 -0.000097793 0.000011042 0.000040091 9 1 -0.000006063 -0.000007440 -0.000002684 10 1 -0.000017959 0.000006892 -0.000012993 11 6 0.000022951 0.000208559 0.000016501 12 1 0.000020403 -0.000001375 -0.000000573 13 1 -0.000012106 -0.000004326 -0.000000244 14 6 0.000256578 -0.000176851 0.000098366 15 1 -0.000009106 -0.000003263 -0.000021646 16 1 -0.000029021 -0.000002746 0.000009282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351843 RMS 0.000094448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204455 RMS 0.000037110 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06350 0.00226 0.00733 0.00764 0.00931 Eigenvalues --- 0.01280 0.01362 0.01525 0.01662 0.01890 Eigenvalues --- 0.02112 0.02502 0.02649 0.02704 0.03169 Eigenvalues --- 0.03528 0.04098 0.04324 0.04702 0.05457 Eigenvalues --- 0.05866 0.06124 0.06673 0.08068 0.09502 Eigenvalues --- 0.10758 0.10962 0.12194 0.21720 0.22595 Eigenvalues --- 0.24952 0.26079 0.26453 0.27052 0.27199 Eigenvalues --- 0.27297 0.27688 0.27905 0.40078 0.59361 Eigenvalues --- 0.60859 0.67555 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D18 1 -0.60029 -0.46119 -0.23998 -0.20577 0.18369 D21 A17 D47 D42 R7 1 0.15734 -0.14764 0.14457 -0.14396 -0.13019 RFO step: Lambda0=7.624015859D-07 Lambda=-8.35073995D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052733 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05130 0.00001 0.00000 0.00004 0.00004 2.05134 R2 2.04441 0.00002 0.00000 0.00007 0.00007 2.04448 R3 2.60707 0.00020 0.00000 0.00016 0.00016 2.60723 R4 3.99968 -0.00015 0.00000 -0.00084 -0.00084 3.99884 R5 4.41044 -0.00003 0.00000 -0.00156 -0.00156 4.40888 R6 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R7 2.66660 -0.00012 0.00000 0.00005 0.00005 2.66665 R8 2.05909 0.00000 0.00000 0.00007 0.00007 2.05916 R9 2.60779 0.00009 0.00000 -0.00031 -0.00031 2.60748 R10 2.04467 -0.00001 0.00000 -0.00010 -0.00010 2.04457 R11 2.05160 0.00000 0.00000 -0.00013 -0.00013 2.05147 R12 3.99068 -0.00007 0.00000 0.00434 0.00434 3.99501 R13 4.40744 -0.00002 0.00000 0.00105 0.00105 4.40848 R14 4.30229 -0.00001 0.00000 -0.00125 -0.00125 4.30104 R15 2.04641 0.00000 0.00000 -0.00016 -0.00016 2.04624 R16 2.04739 0.00000 0.00000 -0.00013 -0.00013 2.04726 R17 2.61122 0.00017 0.00000 -0.00013 -0.00013 2.61109 R18 2.04703 0.00002 0.00000 0.00009 0.00009 2.04712 R19 2.04600 0.00002 0.00000 0.00011 0.00011 2.04611 A1 1.97865 0.00001 0.00000 0.00008 0.00008 1.97873 A2 2.12558 -0.00003 0.00000 -0.00021 -0.00021 2.12537 A3 2.11145 0.00000 0.00000 -0.00022 -0.00022 2.11123 A4 1.78055 0.00004 0.00000 0.00120 0.00120 1.78175 A5 1.74342 -0.00003 0.00000 0.00014 0.00014 1.74356 A6 2.09693 0.00000 0.00000 -0.00010 -0.00010 2.09683 A7 2.10674 0.00001 0.00000 0.00026 0.00026 2.10700 A8 2.06547 -0.00001 0.00000 -0.00009 -0.00009 2.06538 A9 2.06567 -0.00001 0.00000 -0.00021 -0.00021 2.06546 A10 2.10649 0.00003 0.00000 0.00038 0.00038 2.10687 A11 2.09692 -0.00001 0.00000 -0.00008 -0.00008 2.09684 A12 2.11077 0.00000 0.00000 0.00029 0.00029 2.11106 A13 2.12457 0.00001 0.00000 0.00048 0.00048 2.12505 A14 1.74508 -0.00002 0.00000 -0.00095 -0.00095 1.74413 A15 1.97846 -0.00001 0.00000 0.00011 0.00010 1.97857 A16 1.78109 0.00000 0.00000 0.00021 0.00021 1.78130 A17 1.41760 -0.00002 0.00000 0.00144 0.00144 1.41904 A18 1.56539 0.00001 0.00000 -0.00117 -0.00117 1.56421 A19 1.57330 0.00001 0.00000 -0.00068 -0.00067 1.57263 A20 1.91835 -0.00002 0.00000 -0.00049 -0.00049 1.91786 A21 2.04447 0.00001 0.00000 -0.00086 -0.00086 2.04361 A22 1.72104 -0.00001 0.00000 -0.00034 -0.00034 1.72071 A23 1.99292 0.00000 0.00000 0.00022 0.00022 1.99314 A24 2.10967 0.00000 0.00000 0.00039 0.00039 2.11006 A25 2.10529 0.00000 0.00000 0.00035 0.00035 2.10564 A26 1.91736 0.00002 0.00000 0.00059 0.00059 1.91795 A27 1.57136 0.00000 0.00000 -0.00019 -0.00019 1.57116 A28 1.56361 0.00000 0.00000 0.00008 0.00008 1.56369 A29 1.72108 0.00001 0.00000 0.00051 0.00051 1.72159 A30 2.04190 0.00001 0.00000 -0.00003 -0.00003 2.04187 A31 1.28189 0.00000 0.00000 -0.00011 -0.00011 1.28178 A32 2.10600 -0.00001 0.00000 -0.00007 -0.00007 2.10593 A33 2.11046 0.00000 0.00000 -0.00020 -0.00020 2.11026 A34 1.99333 0.00001 0.00000 0.00007 0.00007 1.99340 D1 2.73983 -0.00004 0.00000 0.00019 0.00019 2.74003 D2 -0.58402 -0.00002 0.00000 0.00064 0.00064 -0.58338 D3 0.01034 0.00003 0.00000 0.00120 0.00120 0.01154 D4 2.96967 0.00004 0.00000 0.00165 0.00165 2.97132 D5 -1.91930 0.00000 0.00000 -0.00029 -0.00029 -1.91959 D6 1.04003 0.00001 0.00000 0.00016 0.00016 1.04019 D7 -3.08723 0.00001 0.00000 0.00020 0.00020 -3.08703 D8 -0.94307 0.00000 0.00000 0.00018 0.00018 -0.94290 D9 1.05026 0.00001 0.00000 0.00025 0.00025 1.05051 D10 -0.90836 0.00001 0.00000 0.00045 0.00045 -0.90792 D11 1.23580 0.00001 0.00000 0.00042 0.00042 1.23622 D12 -3.05405 0.00001 0.00000 0.00049 0.00049 -3.05356 D13 -2.96300 0.00000 0.00000 0.00005 0.00005 -2.96295 D14 -0.00081 0.00000 0.00000 0.00061 0.00061 -0.00020 D15 -0.00045 0.00001 0.00000 0.00049 0.00049 0.00004 D16 2.96174 0.00001 0.00000 0.00105 0.00105 2.96279 D17 -2.97253 0.00001 0.00000 0.00029 0.00029 -2.97224 D18 0.58667 0.00001 0.00000 -0.00226 -0.00226 0.58442 D19 -1.04133 -0.00001 0.00000 0.00000 0.00000 -1.04133 D20 -0.01354 0.00001 0.00000 0.00085 0.00085 -0.01269 D21 -2.73752 0.00001 0.00000 -0.00170 -0.00170 -2.73923 D22 1.91766 -0.00001 0.00000 0.00056 0.00056 1.91822 D23 -2.14499 0.00001 0.00000 0.00209 0.00209 -2.14291 D24 1.38524 0.00001 0.00000 -0.00032 -0.00032 1.38491 D25 3.05538 0.00001 0.00000 -0.00007 -0.00007 3.05531 D26 -1.23489 0.00000 0.00000 0.00015 0.00015 -1.23474 D27 0.90957 0.00000 0.00000 0.00012 0.00012 0.90969 D28 -1.04884 0.00000 0.00000 -0.00004 -0.00004 -1.04888 D29 0.94407 0.00000 0.00000 0.00018 0.00018 0.94425 D30 3.08853 0.00000 0.00000 0.00015 0.00015 3.08868 D31 -2.15244 -0.00001 0.00000 0.00019 0.00019 -2.15225 D32 -0.00064 0.00000 0.00000 -0.00031 -0.00031 -0.00095 D33 0.45599 0.00001 0.00000 -0.00007 -0.00007 0.45592 D34 -1.78795 0.00000 0.00000 -0.00043 -0.00043 -1.78839 D35 1.77907 0.00001 0.00000 0.00010 0.00010 1.77917 D36 -0.45744 0.00000 0.00000 -0.00011 -0.00011 -0.45755 D37 -0.00080 0.00001 0.00000 0.00013 0.00013 -0.00067 D38 -2.24475 -0.00001 0.00000 -0.00024 -0.00024 -2.24499 D39 1.32228 0.00001 0.00000 0.00030 0.00030 1.32258 D40 -1.78290 0.00000 0.00000 0.00132 0.00132 -1.78158 D41 -1.32626 0.00001 0.00000 0.00156 0.00156 -1.32470 D42 2.71297 0.00000 0.00000 0.00120 0.00120 2.71417 D43 -0.00319 0.00001 0.00000 0.00174 0.00174 -0.00145 D44 1.78945 0.00000 0.00000 -0.00133 -0.00133 1.78812 D45 2.24609 0.00001 0.00000 -0.00109 -0.00109 2.24500 D46 0.00214 -0.00001 0.00000 -0.00145 -0.00146 0.00069 D47 -2.71402 0.00001 0.00000 -0.00092 -0.00092 -2.71494 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.002011 0.001800 NO RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-3.633144D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516996 -1.370002 0.501480 2 1 0 0.175410 -1.034022 1.475538 3 1 0 0.503225 -2.445993 0.389472 4 6 0 1.320834 -0.583356 -0.297620 5 1 0 1.946984 -1.041087 -1.063018 6 6 0 1.188424 0.821538 -0.292510 7 1 0 1.717432 1.393762 -1.054136 8 6 0 0.252009 1.438250 0.511662 9 1 0 0.038009 2.493727 0.407906 10 1 0 -0.019369 1.037449 1.483371 11 6 0 -1.514317 0.553338 -0.240880 12 1 0 -2.085756 1.055870 0.529465 13 1 0 -1.410202 1.120657 -1.157931 14 6 0 -1.385690 -0.822381 -0.245346 15 1 0 -1.178154 -1.354836 -1.165639 16 1 0 -1.852384 -1.427119 0.522019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085520 0.000000 3 H 1.081892 1.811261 0.000000 4 C 1.379684 2.158515 2.147090 0.000000 5 H 2.144926 3.095609 2.483531 1.089686 0.000000 6 C 2.425713 2.755956 3.407543 1.411129 2.153710 7 H 3.391073 3.830302 4.278085 2.153741 2.445662 8 C 2.820745 2.654628 3.894275 2.425740 3.391116 9 H 3.894431 3.688323 4.961612 3.407616 4.278168 10 H 2.654736 2.080623 3.688372 2.755918 3.830268 11 C 2.894230 2.884611 3.669306 3.055057 3.898552 12 H 3.558083 3.221114 4.357231 3.869882 4.816246 13 H 3.559652 3.753927 4.333203 3.332020 3.994102 14 C 2.116094 2.333081 2.570430 2.717561 3.438479 15 H 2.377614 2.985109 2.536933 2.755645 3.142524 16 H 2.370157 2.275011 2.569935 3.384236 4.134799 6 7 8 9 10 6 C 0.000000 7 H 1.089662 0.000000 8 C 1.379819 2.145033 0.000000 9 H 2.147151 2.483536 1.081940 0.000000 10 H 2.158503 3.095541 1.085590 1.811260 0.000000 11 C 2.716506 3.436844 2.114070 2.568219 2.332868 12 H 3.383905 4.133545 2.368897 2.567603 2.276012 13 H 2.755229 3.141251 2.377257 2.536629 2.986272 14 C 3.054629 3.898050 2.892330 3.667456 2.883447 15 H 3.331613 3.993950 3.558094 4.332036 3.752741 16 H 3.868647 4.815103 3.555125 4.354267 3.218422 11 12 13 14 15 11 C 0.000000 12 H 1.082826 0.000000 13 H 1.083362 1.818756 0.000000 14 C 1.381727 2.149012 2.146814 0.000000 15 H 2.146931 3.083605 2.486357 1.083291 0.000000 16 H 2.149073 2.493943 3.083654 1.082755 1.818791 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 0.388432 -1.408722 0.509478 2 1 0 0.070238 -1.040757 1.479895 3 1 0 0.281018 -2.479712 0.400245 4 6 0 1.264389 -0.698430 -0.285325 5 1 0 1.853740 -1.211972 -1.044507 6 6 0 1.255915 0.712674 -0.285026 7 1 0 1.838982 1.233645 -1.043962 8 6 0 0.371182 1.411970 0.510042 9 1 0 0.251564 2.481812 0.401767 10 1 0 0.058194 1.039831 1.480638 11 6 0 -1.460255 0.683133 -0.254111 12 1 0 -1.991209 1.236513 0.510331 13 1 0 -1.299664 1.236024 -1.171823 14 6 0 -1.452991 -0.698575 -0.253874 15 1 0 -1.286001 -1.250296 -1.171064 16 1 0 -1.976888 -1.257389 0.511382 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987127 3.8657296 2.4553830 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 144.0435523325 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000092 -0.000062 0.002320 Ang= 0.27 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) = 0.112860207636 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000081206 0.000035801 -0.000007181 2 1 -0.000007880 -0.000000380 -0.000001060 3 1 -0.000012115 0.000001344 -0.000001448 4 6 -0.000013787 -0.000083083 0.000033442 5 1 -0.000009854 0.000000902 -0.000008213 6 6 -0.000051550 0.000091847 0.000059020 7 1 -0.000006938 -0.000001990 -0.000005798 8 6 0.000143025 0.000000246 -0.000007213 9 1 -0.000007460 -0.000006044 -0.000006883 10 1 -0.000019521 -0.000004208 -0.000017893 11 6 -0.000081153 -0.000110845 -0.000031809 12 1 0.000018146 0.000001798 0.000006573 13 1 0.000013253 0.000001618 0.000009575 14 6 -0.000057024 0.000078037 -0.000023654 15 1 0.000003051 -0.000000834 0.000000345 16 1 0.000008600 -0.000004210 0.000002198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143025 RMS 0.000041604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085938 RMS 0.000016300 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06873 0.00207 0.00665 0.00746 0.00929 Eigenvalues --- 0.01251 0.01353 0.01532 0.01661 0.01884 Eigenvalues --- 0.02108 0.02478 0.02614 0.02683 0.03130 Eigenvalues --- 0.03616 0.04084 0.04331 0.04748 0.05457 Eigenvalues --- 0.05865 0.06098 0.06661 0.08067 0.09565 Eigenvalues --- 0.10758 0.10962 0.12194 0.21721 0.22596 Eigenvalues --- 0.24952 0.26079 0.26454 0.27053 0.27200 Eigenvalues --- 0.27298 0.27688 0.27901 0.40222 0.59320 Eigenvalues --- 0.60863 0.67625 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D18 D1 1 -0.53117 -0.53037 -0.22202 0.20600 -0.18682 D21 A17 D42 D47 R13 1 0.17413 -0.16870 -0.14964 0.14575 -0.13961 RFO step: Lambda0=1.535685448D-07 Lambda=-1.78649257D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052703 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05134 0.00000 0.00000 0.00007 0.00007 2.05140 R2 2.04448 0.00000 0.00000 0.00005 0.00005 2.04453 R3 2.60723 -0.00005 0.00000 0.00014 0.00014 2.60737 R4 3.99884 0.00004 0.00000 -0.00233 -0.00233 3.99651 R5 4.40888 0.00001 0.00000 -0.00012 -0.00012 4.40877 R6 2.05921 0.00000 0.00000 -0.00003 -0.00003 2.05918 R7 2.66665 0.00005 0.00000 -0.00007 -0.00007 2.66658 R8 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R9 2.60748 -0.00009 0.00000 -0.00008 -0.00008 2.60740 R10 2.04457 0.00000 0.00000 -0.00002 -0.00002 2.04455 R11 2.05147 0.00000 0.00000 -0.00005 -0.00005 2.05142 R12 3.99501 0.00006 0.00000 0.00078 0.00078 3.99579 R13 4.40848 0.00001 0.00000 -0.00045 -0.00045 4.40803 R14 4.30104 0.00000 0.00000 -0.00130 -0.00130 4.29974 R15 2.04624 -0.00001 0.00000 -0.00004 -0.00004 2.04620 R16 2.04726 -0.00001 0.00000 -0.00005 -0.00005 2.04721 R17 2.61109 -0.00007 0.00000 0.00006 0.00006 2.61115 R18 2.04712 0.00000 0.00000 0.00007 0.00007 2.04719 R19 2.04611 0.00000 0.00000 0.00007 0.00007 2.04618 A1 1.97873 0.00000 0.00000 -0.00011 -0.00011 1.97862 A2 2.12537 0.00001 0.00000 -0.00015 -0.00015 2.12523 A3 2.11123 0.00000 0.00000 -0.00008 -0.00008 2.11115 A4 1.78175 -0.00002 0.00000 -0.00050 -0.00050 1.78125 A5 1.74356 0.00002 0.00000 0.00036 0.00036 1.74391 A6 2.09683 0.00000 0.00000 0.00002 0.00002 2.09685 A7 2.10700 -0.00001 0.00000 -0.00016 -0.00016 2.10685 A8 2.06538 0.00000 0.00000 0.00007 0.00007 2.06545 A9 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A10 2.10687 -0.00001 0.00000 -0.00005 -0.00005 2.10683 A11 2.09684 0.00000 0.00000 0.00001 0.00001 2.09685 A12 2.11106 0.00000 0.00000 0.00003 0.00003 2.11109 A13 2.12505 0.00001 0.00000 0.00017 0.00017 2.12521 A14 1.74413 0.00001 0.00000 -0.00002 -0.00002 1.74411 A15 1.97857 0.00000 0.00000 0.00001 0.00001 1.97858 A16 1.78130 0.00000 0.00000 0.00009 0.00009 1.78139 A17 1.41904 0.00002 0.00000 0.00086 0.00086 1.41990 A18 1.56421 -0.00001 0.00000 -0.00009 -0.00009 1.56413 A19 1.57263 -0.00001 0.00000 -0.00042 -0.00042 1.57221 A20 1.91786 0.00000 0.00000 0.00010 0.00010 1.91796 A21 2.04361 -0.00001 0.00000 -0.00049 -0.00049 2.04312 A22 1.72071 0.00000 0.00000 0.00046 0.00046 1.72117 A23 1.99314 0.00000 0.00000 0.00006 0.00006 1.99320 A24 2.11006 0.00000 0.00000 0.00004 0.00004 2.11009 A25 2.10564 0.00000 0.00000 0.00006 0.00006 2.10570 A26 1.91795 -0.00001 0.00000 -0.00011 -0.00011 1.91785 A27 1.57116 0.00000 0.00000 0.00094 0.00094 1.57211 A28 1.56369 0.00000 0.00000 0.00016 0.00016 1.56385 A29 1.72159 0.00000 0.00000 -0.00047 -0.00047 1.72112 A30 2.04187 0.00000 0.00000 0.00107 0.00107 2.04294 A31 1.28178 0.00000 0.00000 0.00043 0.00043 1.28221 A32 2.10593 0.00000 0.00000 -0.00018 -0.00018 2.10576 A33 2.11026 0.00000 0.00000 -0.00009 -0.00009 2.11017 A34 1.99340 0.00000 0.00000 -0.00013 -0.00013 1.99327 D1 2.74003 0.00001 0.00000 -0.00044 -0.00044 2.73958 D2 -0.58338 0.00001 0.00000 -0.00087 -0.00087 -0.58424 D3 0.01154 0.00000 0.00000 0.00058 0.00058 0.01212 D4 2.97132 -0.00001 0.00000 0.00016 0.00016 2.97148 D5 -1.91959 0.00001 0.00000 0.00098 0.00098 -1.91861 D6 1.04019 0.00000 0.00000 0.00056 0.00056 1.04075 D7 -3.08703 0.00000 0.00000 -0.00076 -0.00076 -3.08780 D8 -0.94290 0.00000 0.00000 -0.00057 -0.00057 -0.94347 D9 1.05051 0.00000 0.00000 -0.00071 -0.00071 1.04980 D10 -0.90792 0.00000 0.00000 -0.00090 -0.00090 -0.90882 D11 1.23622 0.00000 0.00000 -0.00071 -0.00071 1.23551 D12 -3.05356 0.00000 0.00000 -0.00085 -0.00085 -3.05440 D13 -2.96295 0.00000 0.00000 0.00021 0.00021 -2.96273 D14 -0.00020 0.00000 0.00000 -0.00003 -0.00003 -0.00023 D15 0.00004 0.00000 0.00000 -0.00021 -0.00021 -0.00016 D16 2.96279 -0.00001 0.00000 -0.00045 -0.00045 2.96234 D17 -2.97224 0.00001 0.00000 0.00060 0.00060 -2.97164 D18 0.58442 -0.00001 0.00000 0.00001 0.00001 0.58443 D19 -1.04133 0.00001 0.00000 0.00071 0.00071 -1.04062 D20 -0.01269 0.00000 0.00000 0.00035 0.00035 -0.01234 D21 -2.73923 -0.00002 0.00000 -0.00024 -0.00024 -2.73947 D22 1.91822 0.00000 0.00000 0.00046 0.00046 1.91867 D23 -2.14291 0.00000 0.00000 0.00060 0.00060 -2.14230 D24 1.38491 -0.00001 0.00000 0.00006 0.00006 1.38497 D25 3.05531 0.00000 0.00000 -0.00083 -0.00083 3.05448 D26 -1.23474 0.00000 0.00000 -0.00077 -0.00077 -1.23551 D27 0.90969 0.00000 0.00000 -0.00086 -0.00086 0.90883 D28 -1.04888 0.00000 0.00000 -0.00078 -0.00078 -1.04966 D29 0.94425 0.00000 0.00000 -0.00071 -0.00071 0.94353 D30 3.08868 0.00000 0.00000 -0.00081 -0.00081 3.08787 D31 -2.15225 0.00000 0.00000 -0.00082 -0.00082 -2.15306 D32 -0.00095 0.00000 0.00000 0.00093 0.00093 -0.00002 D33 0.45592 0.00000 0.00000 0.00080 0.00080 0.45672 D34 -1.78839 0.00000 0.00000 -0.00010 -0.00010 -1.78849 D35 1.77917 0.00000 0.00000 0.00102 0.00102 1.78019 D36 -0.45755 0.00000 0.00000 0.00071 0.00071 -0.45685 D37 -0.00067 0.00000 0.00000 0.00057 0.00057 -0.00010 D38 -2.24499 0.00000 0.00000 -0.00033 -0.00033 -2.24531 D39 1.32258 0.00000 0.00000 0.00079 0.00079 1.32337 D40 -1.78158 0.00001 0.00000 0.00095 0.00095 -1.78063 D41 -1.32470 0.00001 0.00000 0.00082 0.00082 -1.32388 D42 2.71417 0.00001 0.00000 -0.00008 -0.00008 2.71409 D43 -0.00145 0.00000 0.00000 0.00104 0.00104 -0.00041 D44 1.78812 0.00000 0.00000 0.00050 0.00050 1.78862 D45 2.24500 0.00000 0.00000 0.00036 0.00036 2.24536 D46 0.00069 0.00000 0.00000 -0.00053 -0.00053 0.00015 D47 -2.71494 -0.00001 0.00000 0.00059 0.00059 -2.71435 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001835 0.001800 NO RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-1.253980D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516309 -1.369532 0.501510 2 1 0 0.175417 -1.033493 1.475830 3 1 0 0.502254 -2.445558 0.389617 4 6 0 1.320672 -0.583258 -0.297560 5 1 0 1.946458 -1.041269 -1.063069 6 6 0 1.188716 0.821641 -0.292441 7 1 0 1.717873 1.393702 -1.054095 8 6 0 0.252350 1.438558 0.511559 9 1 0 0.038261 2.493973 0.407471 10 1 0 -0.019434 1.037933 1.483197 11 6 0 -1.514275 0.552912 -0.240568 12 1 0 -2.085492 1.055014 0.530189 13 1 0 -1.410408 1.120653 -1.157357 14 6 0 -1.385166 -0.822792 -0.245554 15 1 0 -1.177960 -1.354728 -1.166262 16 1 0 -1.852121 -1.427959 0.521365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085555 0.000000 3 H 1.081920 1.811246 0.000000 4 C 1.379761 2.158526 2.147133 0.000000 5 H 2.144992 3.095587 2.483555 1.089672 0.000000 6 C 2.425639 2.755917 3.407495 1.411092 2.153712 7 H 3.391035 3.830270 4.278077 2.153714 2.445693 8 C 2.820486 2.654576 3.894057 2.425640 3.391017 9 H 3.894103 3.688254 4.961307 3.407491 4.278041 10 H 2.654546 2.080583 3.688195 2.755946 3.830310 11 C 2.893050 2.884054 3.668017 3.054678 3.898024 12 H 3.556488 3.219908 4.355478 3.869245 4.815547 13 H 3.558805 3.753513 4.332350 3.331871 3.993913 14 C 2.114860 2.333019 2.568884 2.716918 3.437409 15 H 2.377442 2.985879 2.536491 2.755535 3.141798 16 H 2.369233 2.275416 2.568257 3.383899 4.133904 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379777 2.145004 0.000000 9 H 2.147118 2.483519 1.081928 0.000000 10 H 2.158540 3.095586 1.085563 1.811233 0.000000 11 C 2.716812 3.437373 2.114481 2.568665 2.332629 12 H 3.384024 4.134035 2.369168 2.568266 2.275326 13 H 2.755527 3.141872 2.377206 2.536402 2.985661 14 C 3.054706 3.898132 2.892816 3.667903 2.883765 15 H 3.331862 3.994033 3.558556 4.332243 3.753217 16 H 3.869066 4.815465 3.556095 4.355234 3.219392 11 12 13 14 15 11 C 0.000000 12 H 1.082803 0.000000 13 H 1.083337 1.818752 0.000000 14 C 1.381759 2.149044 2.146858 0.000000 15 H 2.146883 3.083572 2.486286 1.083325 0.000000 16 H 2.149078 2.493932 3.083608 1.082792 1.818775 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 0.380633 -1.410057 0.509726 2 1 0 0.064950 -1.040345 1.480338 3 1 0 0.267546 -2.480520 0.400773 4 6 0 1.260677 -0.704732 -0.285119 5 1 0 1.847078 -1.221602 -1.044305 6 6 0 1.259759 0.706360 -0.285033 7 1 0 1.845608 1.224091 -1.044055 8 6 0 0.378594 1.410428 0.509713 9 1 0 0.264277 2.480786 0.400928 10 1 0 0.063308 1.040238 1.480279 11 6 0 -1.456826 0.689996 -0.253987 12 1 0 -1.984841 1.245717 0.510758 13 1 0 -1.293624 1.242368 -1.171522 14 6 0 -1.456032 -0.691762 -0.254044 15 1 0 -1.292062 -1.243918 -1.171558 16 1 0 -1.983066 -1.248214 0.510832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991871 3.8663134 2.4557192 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 144.0476265298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000093 0.000030 0.002509 Ang= 0.29 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) = 0.112860184481 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026096 -0.000005422 -0.000006009 2 1 -0.000001285 0.000000959 -0.000002423 3 1 0.000004116 -0.000000461 0.000002061 4 6 0.000007270 0.000006641 -0.000006103 5 1 0.000003456 -0.000000077 0.000002449 6 6 0.000004609 -0.000008718 -0.000013205 7 1 0.000001559 0.000000896 0.000001271 8 6 -0.000017258 0.000003774 0.000009017 9 1 -0.000001309 -0.000000259 -0.000000993 10 1 0.000006023 -0.000000127 0.000002743 11 6 -0.000003763 0.000021397 -0.000003332 12 1 0.000001833 0.000000615 0.000002743 13 1 -0.000000091 0.000000133 -0.000001735 14 6 0.000028315 -0.000020188 0.000016089 15 1 0.000000698 -0.000000149 0.000000349 16 1 -0.000008077 0.000000988 -0.000002921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028315 RMS 0.000008763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018206 RMS 0.000003351 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 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06456 0.00233 0.00601 0.00771 0.00953 Eigenvalues --- 0.01288 0.01363 0.01541 0.01717 0.01892 Eigenvalues --- 0.02106 0.02475 0.02624 0.02673 0.03129 Eigenvalues --- 0.03617 0.04082 0.04329 0.04719 0.05456 Eigenvalues --- 0.05866 0.06073 0.06667 0.08067 0.09534 Eigenvalues --- 0.10758 0.10962 0.12194 0.21721 0.22595 Eigenvalues --- 0.24952 0.26079 0.26454 0.27053 0.27200 Eigenvalues --- 0.27296 0.27688 0.27899 0.40132 0.59311 Eigenvalues --- 0.60862 0.67503 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D18 D1 1 -0.55644 -0.50484 -0.23069 0.20077 -0.19433 D21 A17 D47 D42 R13 1 0.17148 -0.15913 0.14650 -0.14530 -0.13048 RFO step: Lambda0=5.303590608D-09 Lambda=-1.76975927D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010158 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60737 0.00001 0.00000 0.00002 0.00002 2.60739 R4 3.99651 -0.00001 0.00000 -0.00027 -0.00027 3.99624 R5 4.40877 -0.00001 0.00000 -0.00052 -0.00052 4.40825 R6 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R7 2.66658 0.00000 0.00000 0.00004 0.00004 2.66662 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.60740 0.00002 0.00000 -0.00002 -0.00002 2.60738 R10 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04453 R11 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05140 R12 3.99579 -0.00001 0.00000 0.00053 0.00053 3.99632 R13 4.40803 0.00000 0.00000 0.00043 0.00043 4.40846 R14 4.29974 0.00000 0.00000 0.00020 0.00020 4.29994 R15 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R16 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R17 2.61115 0.00002 0.00000 0.00000 0.00000 2.61114 R18 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R19 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 A1 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A2 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12520 A3 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A4 1.78125 0.00000 0.00000 0.00013 0.00013 1.78138 A5 1.74391 0.00000 0.00000 0.00014 0.00014 1.74405 A6 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A7 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10683 A8 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 A9 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.10683 0.00000 0.00000 0.00002 0.00002 2.10684 A11 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A12 2.11109 0.00000 0.00000 0.00005 0.00005 2.11113 A13 2.12521 0.00000 0.00000 -0.00001 -0.00001 2.12521 A14 1.74411 0.00000 0.00000 -0.00012 -0.00012 1.74400 A15 1.97858 0.00000 0.00000 0.00005 0.00005 1.97863 A16 1.78139 0.00000 0.00000 -0.00008 -0.00008 1.78131 A17 1.41990 0.00000 0.00000 0.00002 0.00002 1.41993 A18 1.56413 0.00000 0.00000 -0.00013 -0.00013 1.56399 A19 1.57221 0.00000 0.00000 -0.00014 -0.00014 1.57207 A20 1.91796 0.00000 0.00000 -0.00007 -0.00007 1.91789 A21 2.04312 0.00000 0.00000 -0.00018 -0.00018 2.04294 A22 1.72117 0.00000 0.00000 -0.00005 -0.00005 1.72112 A23 1.99320 0.00000 0.00000 0.00006 0.00006 1.99325 A24 2.11009 0.00000 0.00000 0.00004 0.00004 2.11013 A25 2.10570 0.00000 0.00000 0.00005 0.00005 2.10575 A26 1.91785 0.00000 0.00000 0.00006 0.00006 1.91790 A27 1.57211 0.00000 0.00000 -0.00005 -0.00005 1.57206 A28 1.56385 0.00000 0.00000 0.00020 0.00020 1.56405 A29 1.72112 0.00000 0.00000 0.00002 0.00002 1.72113 A30 2.04294 0.00000 0.00000 0.00001 0.00001 2.04295 A31 1.28221 0.00000 0.00000 0.00017 0.00017 1.28238 A32 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A33 2.11017 0.00000 0.00000 -0.00005 -0.00005 2.11012 A34 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 D1 2.73958 0.00000 0.00000 -0.00006 -0.00006 2.73952 D2 -0.58424 0.00000 0.00000 -0.00001 -0.00001 -0.58425 D3 0.01212 0.00000 0.00000 0.00008 0.00008 0.01220 D4 2.97148 0.00000 0.00000 0.00013 0.00013 2.97161 D5 -1.91861 0.00000 0.00000 -0.00017 -0.00017 -1.91878 D6 1.04075 0.00000 0.00000 -0.00011 -0.00011 1.04064 D7 -3.08780 0.00000 0.00000 -0.00005 -0.00005 -3.08785 D8 -0.94347 0.00000 0.00000 -0.00007 -0.00007 -0.94354 D9 1.04980 0.00000 0.00000 -0.00010 -0.00010 1.04970 D10 -0.90882 0.00000 0.00000 0.00003 0.00003 -0.90879 D11 1.23551 0.00000 0.00000 0.00000 0.00000 1.23551 D12 -3.05440 0.00000 0.00000 -0.00002 -0.00002 -3.05443 D13 -2.96273 0.00000 0.00000 0.00020 0.00020 -2.96254 D14 -0.00023 0.00000 0.00000 0.00031 0.00031 0.00008 D15 -0.00016 0.00000 0.00000 0.00025 0.00025 0.00009 D16 2.96234 0.00000 0.00000 0.00036 0.00036 2.96270 D17 -2.97164 0.00000 0.00000 0.00006 0.00006 -2.97158 D18 0.58443 0.00000 0.00000 -0.00020 -0.00020 0.58422 D19 -1.04062 0.00000 0.00000 -0.00011 -0.00011 -1.04073 D20 -0.01234 0.00000 0.00000 0.00017 0.00017 -0.01218 D21 -2.73947 0.00000 0.00000 -0.00009 -0.00009 -2.73956 D22 1.91867 0.00000 0.00000 0.00001 0.00001 1.91868 D23 -2.14230 0.00000 0.00000 0.00017 0.00017 -2.14213 D24 1.38497 0.00000 0.00000 -0.00007 -0.00007 1.38490 D25 3.05448 0.00000 0.00000 -0.00002 -0.00002 3.05447 D26 -1.23551 0.00000 0.00000 0.00004 0.00004 -1.23547 D27 0.90883 0.00000 0.00000 0.00001 0.00001 0.90884 D28 -1.04966 0.00000 0.00000 -0.00004 -0.00004 -1.04970 D29 0.94353 0.00000 0.00000 0.00002 0.00002 0.94355 D30 3.08787 0.00000 0.00000 -0.00001 -0.00001 3.08786 D31 -2.15306 0.00000 0.00000 0.00004 0.00004 -2.15302 D32 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D33 0.45672 0.00000 0.00000 0.00005 0.00005 0.45677 D34 -1.78849 0.00000 0.00000 0.00003 0.00003 -1.78846 D35 1.78019 0.00000 0.00000 0.00026 0.00026 1.78046 D36 -0.45685 0.00000 0.00000 0.00006 0.00006 -0.45679 D37 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00001 D38 -2.24531 0.00000 0.00000 0.00009 0.00009 -2.24523 D39 1.32337 0.00000 0.00000 0.00032 0.00032 1.32369 D40 -1.78063 0.00000 0.00000 0.00019 0.00019 -1.78043 D41 -1.32388 0.00000 0.00000 0.00025 0.00025 -1.32364 D42 2.71409 0.00000 0.00000 0.00022 0.00022 2.71431 D43 -0.00041 0.00000 0.00000 0.00046 0.00046 0.00005 D44 1.78862 0.00000 0.00000 -0.00020 -0.00020 1.78842 D45 2.24536 0.00000 0.00000 -0.00015 -0.00015 2.24522 D46 0.00015 0.00000 0.00000 -0.00017 -0.00017 -0.00002 D47 -2.71435 0.00000 0.00000 0.00007 0.00007 -2.71428 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000406 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-6.197004D-09 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(1,14) 2.1149 -DE/DX = 0.0 ! ! R5 R(2,14) 2.333 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1145 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3326 -DE/DX = 0.0 ! ! R14 R(10,12) 2.2753 -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) 113.3666 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7665 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9598 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.058 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9189 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1404 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7134 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3416 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3421 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7123 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1405 -DE/DX = 0.0 ! ! A12 A(6,8,9) 120.9563 -DE/DX = 0.0 ! ! A13 A(6,8,10) 121.7658 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9303 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3641 -DE/DX = 0.0 ! ! A16 A(9,8,11) 102.066 -DE/DX = 0.0 ! ! A17 A(8,10,12) 81.3544 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.618 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.0808 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8908 -DE/DX = 0.0 ! ! A21 A(10,11,13) 117.0624 -DE/DX = 0.0 ! ! A22 A(10,11,14) 98.6156 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2018 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.8995 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6477 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8846 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.0751 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.6021 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6128 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.0516 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4651 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.651 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9036 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2058 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9666 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4746 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6943 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.253 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9283 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.6305 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) -176.9178 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) -54.0568 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) 60.1491 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) -52.0714 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 70.7897 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -175.0045 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) -169.7521 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -0.0132 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.0094 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) 169.7294 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) -170.2622 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) 33.4851 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) -59.6231 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) -0.7073 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) -156.96 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) 109.9318 -DE/DX = 0.0 ! ! D23 D(6,8,10,12) -122.745 -DE/DX = 0.0 ! ! D24 D(9,8,10,12) 79.3529 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) 175.0089 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) -70.7894 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) 52.0721 -DE/DX = 0.0 ! ! D28 D(9,8,11,12) -60.1412 -DE/DX = 0.0 ! ! D29 D(9,8,11,13) 54.0606 -DE/DX = 0.0 ! ! D30 D(9,8,11,14) 176.922 -DE/DX = 0.0 ! ! D31 D(8,10,11,12) -123.3614 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) -0.0012 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) 26.1682 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) -102.4729 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) 101.9976 -DE/DX = 0.0 ! ! D36 D(10,11,14,1) -26.1754 -DE/DX = 0.0 ! ! D37 D(10,11,14,2) -0.006 -DE/DX = 0.0 ! ! D38 D(10,11,14,15) -128.6471 -DE/DX = 0.0 ! ! D39 D(10,11,14,16) 75.8235 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) -102.0224 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) -75.853 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.5059 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0235 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) 102.4804 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) 128.6498 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0088 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5207 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516309 -1.369532 0.501510 2 1 0 0.175417 -1.033493 1.475830 3 1 0 0.502254 -2.445558 0.389617 4 6 0 1.320672 -0.583258 -0.297560 5 1 0 1.946458 -1.041269 -1.063069 6 6 0 1.188716 0.821641 -0.292441 7 1 0 1.717873 1.393702 -1.054095 8 6 0 0.252350 1.438558 0.511559 9 1 0 0.038261 2.493973 0.407471 10 1 0 -0.019434 1.037933 1.483197 11 6 0 -1.514275 0.552912 -0.240568 12 1 0 -2.085492 1.055014 0.530189 13 1 0 -1.410408 1.120653 -1.157357 14 6 0 -1.385166 -0.822792 -0.245554 15 1 0 -1.177960 -1.354728 -1.166262 16 1 0 -1.852121 -1.427959 0.521365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085555 0.000000 3 H 1.081920 1.811246 0.000000 4 C 1.379761 2.158526 2.147133 0.000000 5 H 2.144992 3.095587 2.483555 1.089672 0.000000 6 C 2.425639 2.755917 3.407495 1.411092 2.153712 7 H 3.391035 3.830270 4.278077 2.153714 2.445693 8 C 2.820486 2.654576 3.894057 2.425640 3.391017 9 H 3.894103 3.688254 4.961307 3.407491 4.278041 10 H 2.654546 2.080583 3.688195 2.755946 3.830310 11 C 2.893050 2.884054 3.668017 3.054678 3.898024 12 H 3.556488 3.219908 4.355478 3.869245 4.815547 13 H 3.558805 3.753513 4.332350 3.331871 3.993913 14 C 2.114860 2.333019 2.568884 2.716918 3.437409 15 H 2.377442 2.985879 2.536491 2.755535 3.141798 16 H 2.369233 2.275416 2.568257 3.383899 4.133904 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379777 2.145004 0.000000 9 H 2.147118 2.483519 1.081928 0.000000 10 H 2.158540 3.095586 1.085563 1.811233 0.000000 11 C 2.716812 3.437373 2.114481 2.568665 2.332629 12 H 3.384024 4.134035 2.369168 2.568266 2.275326 13 H 2.755527 3.141872 2.377206 2.536402 2.985661 14 C 3.054706 3.898132 2.892816 3.667903 2.883765 15 H 3.331862 3.994033 3.558556 4.332243 3.753217 16 H 3.869066 4.815465 3.556095 4.355234 3.219392 11 12 13 14 15 11 C 0.000000 12 H 1.082803 0.000000 13 H 1.083337 1.818752 0.000000 14 C 1.381759 2.149044 2.146858 0.000000 15 H 2.146883 3.083572 2.486286 1.083325 0.000000 16 H 2.149078 2.493932 3.083608 1.082792 1.818775 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 0.380633 -1.410057 0.509726 2 1 0 0.064950 -1.040345 1.480338 3 1 0 0.267546 -2.480520 0.400773 4 6 0 1.260677 -0.704732 -0.285119 5 1 0 1.847078 -1.221602 -1.044305 6 6 0 1.259759 0.706360 -0.285033 7 1 0 1.845608 1.224091 -1.044055 8 6 0 0.378594 1.410428 0.509713 9 1 0 0.264277 2.480786 0.400928 10 1 0 0.063308 1.040238 1.480279 11 6 0 -1.456826 0.689996 -0.253987 12 1 0 -1.984841 1.245717 0.510758 13 1 0 -1.293624 1.242368 -1.171522 14 6 0 -1.456032 -0.691762 -0.254044 15 1 0 -1.292062 -1.243918 -1.171558 16 1 0 -1.983066 -1.248214 0.510832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991871 3.8663134 2.4557192 ********************************************************************** 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 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 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 4.268466 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850797 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 4.153873 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862499 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153944 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 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865346 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850796 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280315 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862552 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 0.856146 0.000000 0.000000 0.000000 14 C 0.000000 4.280335 0.000000 0.000000 15 H 0.000000 0.000000 0.856145 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.268466 2 H 0.149203 3 H 0.134661 4 C -0.153873 5 H 0.137501 6 C -0.153944 7 H 0.137505 8 C -0.268401 9 H 0.134654 10 H 0.149204 11 C -0.280315 12 H 0.137448 13 H 0.143854 14 C -0.280335 15 H 0.143855 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015398 4 C -0.016372 6 C -0.016439 8 C 0.015456 11 C 0.000987 14 C 0.000970 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5319 Y= -0.0002 Z= 0.1477 Tot= 0.5520 N-N= 1.440476265298D+02 E-N=-2.461451999661D+02 KE=-2.102709765761D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RPM6|ZDO|C6H10|RLJ15|31-Oct-2017|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,0.5163085645,-1.3695315813,0.50150 97163|H,0.1754166269,-1.0334929117,1.4758304963|H,0.5022539444,-2.4455 577928,0.3896165395|C,1.3206724234,-0.583258305,-0.2975599078|H,1.9464 578116,-1.0412688927,-1.0630686203|C,1.1887157105,0.8216409391,-0.2924 405822|H,1.7178728621,1.393701527,-1.0540948126|C,0.2523498642,1.43855 80766,0.5115592143|H,0.038260929,2.4939726852,0.4074708099|H,-0.019434 3849,1.0379328259,1.4831965915|C,-1.5142752221,0.5529122978,-0.2405684 104|H,-2.0854919215,1.055013916,0.5301891591|H,-1.4104078223,1.1206525 972,-1.1573566514|C,-1.3851659638,-0.8227923783,-0.2455535369|H,-1.177 9604878,-1.3547277881,-1.166262131|H,-1.8521209341,-1.4279592147,0.521 3651257||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=8.992e-0 09|RMSF=8.763e-006|Dipole=-0.2078712,-0.0196727,0.0597244|PG=C01 [X(C6 H10)]||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 2 minutes 37.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 14:13:23 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5163085645,-1.3695315813,0.5015097163 H,0,0.1754166269,-1.0334929117,1.4758304963 H,0,0.5022539444,-2.4455577928,0.3896165395 C,0,1.3206724234,-0.583258305,-0.2975599078 H,0,1.9464578116,-1.0412688927,-1.0630686203 C,0,1.1887157105,0.8216409391,-0.2924405822 H,0,1.7178728621,1.393701527,-1.0540948126 C,0,0.2523498642,1.4385580766,0.5115592143 H,0,0.038260929,2.4939726852,0.4074708099 H,0,-0.0194343849,1.0379328259,1.4831965915 C,0,-1.5142752221,0.5529122978,-0.2405684104 H,0,-2.0854919215,1.055013916,0.5301891591 H,0,-1.4104078223,1.1206525972,-1.1573566514 C,0,-1.3851659638,-0.8227923783,-0.2455535369 H,0,-1.1779604878,-1.3547277881,-1.166262131 H,0,-1.8521209341,-1.4279592147,0.5213651257 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(1,14) 2.1149 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.333 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1145 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3326 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.2753 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) 113.3666 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7665 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9598 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.058 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 99.9189 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.1404 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.7134 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 118.3416 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 118.3421 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 120.7123 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.1405 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 120.9563 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 121.7658 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 99.9303 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.3641 calculate D2E/DX2 analytically ! ! A16 A(9,8,11) 102.066 calculate D2E/DX2 analytically ! ! A17 A(8,10,12) 81.3544 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 89.618 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 90.0808 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8908 calculate D2E/DX2 analytically ! ! A21 A(10,11,13) 117.0624 calculate D2E/DX2 analytically ! ! A22 A(10,11,14) 98.6156 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2018 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.8995 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.6477 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8846 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 90.0751 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 89.6021 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.6128 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 117.0516 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 73.4651 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.651 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.9036 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2058 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 156.9666 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -33.4746 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.6943 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 170.253 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -109.9283 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 59.6305 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) -176.9178 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) -54.0568 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) 60.1491 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) -52.0714 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) 70.7897 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) -175.0045 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -169.7521 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -0.0132 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) -0.0094 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) 169.7294 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -170.2622 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 33.4851 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) -59.6231 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) -0.7073 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) -156.96 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) 109.9318 calculate D2E/DX2 analytically ! ! D23 D(6,8,10,12) -122.745 calculate D2E/DX2 analytically ! ! D24 D(9,8,10,12) 79.3529 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) 175.0089 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) -70.7894 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) 52.0721 calculate D2E/DX2 analytically ! ! D28 D(9,8,11,12) -60.1412 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,13) 54.0606 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,14) 176.922 calculate D2E/DX2 analytically ! ! D31 D(8,10,11,12) -123.3614 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) -0.0012 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) 26.1682 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) -102.4729 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) 101.9976 calculate D2E/DX2 analytically ! ! D36 D(10,11,14,1) -26.1754 calculate D2E/DX2 analytically ! ! D37 D(10,11,14,2) -0.006 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) -128.6471 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) 75.8235 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) -102.0224 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) -75.853 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) 155.5059 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0235 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) 102.4804 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) 128.6498 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0088 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) -155.5207 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.516309 -1.369532 0.501510 2 1 0 0.175417 -1.033493 1.475830 3 1 0 0.502254 -2.445558 0.389617 4 6 0 1.320672 -0.583258 -0.297560 5 1 0 1.946458 -1.041269 -1.063069 6 6 0 1.188716 0.821641 -0.292441 7 1 0 1.717873 1.393702 -1.054095 8 6 0 0.252350 1.438558 0.511559 9 1 0 0.038261 2.493973 0.407471 10 1 0 -0.019434 1.037933 1.483197 11 6 0 -1.514275 0.552912 -0.240568 12 1 0 -2.085492 1.055014 0.530189 13 1 0 -1.410408 1.120653 -1.157357 14 6 0 -1.385166 -0.822792 -0.245554 15 1 0 -1.177960 -1.354728 -1.166262 16 1 0 -1.852121 -1.427959 0.521365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085555 0.000000 3 H 1.081920 1.811246 0.000000 4 C 1.379761 2.158526 2.147133 0.000000 5 H 2.144992 3.095587 2.483555 1.089672 0.000000 6 C 2.425639 2.755917 3.407495 1.411092 2.153712 7 H 3.391035 3.830270 4.278077 2.153714 2.445693 8 C 2.820486 2.654576 3.894057 2.425640 3.391017 9 H 3.894103 3.688254 4.961307 3.407491 4.278041 10 H 2.654546 2.080583 3.688195 2.755946 3.830310 11 C 2.893050 2.884054 3.668017 3.054678 3.898024 12 H 3.556488 3.219908 4.355478 3.869245 4.815547 13 H 3.558805 3.753513 4.332350 3.331871 3.993913 14 C 2.114860 2.333019 2.568884 2.716918 3.437409 15 H 2.377442 2.985879 2.536491 2.755535 3.141798 16 H 2.369233 2.275416 2.568257 3.383899 4.133904 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379777 2.145004 0.000000 9 H 2.147118 2.483519 1.081928 0.000000 10 H 2.158540 3.095586 1.085563 1.811233 0.000000 11 C 2.716812 3.437373 2.114481 2.568665 2.332629 12 H 3.384024 4.134035 2.369168 2.568266 2.275326 13 H 2.755527 3.141872 2.377206 2.536402 2.985661 14 C 3.054706 3.898132 2.892816 3.667903 2.883765 15 H 3.331862 3.994033 3.558556 4.332243 3.753217 16 H 3.869066 4.815465 3.556095 4.355234 3.219392 11 12 13 14 15 11 C 0.000000 12 H 1.082803 0.000000 13 H 1.083337 1.818752 0.000000 14 C 1.381759 2.149044 2.146858 0.000000 15 H 2.146883 3.083572 2.486286 1.083325 0.000000 16 H 2.149078 2.493932 3.083608 1.082792 1.818775 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 0.380633 -1.410057 0.509726 2 1 0 0.064950 -1.040345 1.480338 3 1 0 0.267546 -2.480520 0.400773 4 6 0 1.260677 -0.704732 -0.285119 5 1 0 1.847078 -1.221602 -1.044305 6 6 0 1.259759 0.706360 -0.285033 7 1 0 1.845608 1.224091 -1.044055 8 6 0 0.378594 1.410428 0.509713 9 1 0 0.264277 2.480786 0.400928 10 1 0 0.063308 1.040238 1.480279 11 6 0 -1.456826 0.689996 -0.253987 12 1 0 -1.984841 1.245717 0.510758 13 1 0 -1.293624 1.242368 -1.171522 14 6 0 -1.456032 -0.691762 -0.254044 15 1 0 -1.292062 -1.243918 -1.171558 16 1 0 -1.983066 -1.248214 0.510832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991871 3.8663134 2.4557192 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 144.0476265298 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\rlj15\TRANSITION STATES COMPUTATIONAL LAB\Exercise 1\Cyclohexene TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.112860184480 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.98D-08 Max=2.32D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.22D-09 Max=8.03D-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 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 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 4.268466 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850797 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 4.153873 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862499 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153944 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 0.862495 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865346 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850796 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280315 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862552 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 0.856146 0.000000 0.000000 0.000000 14 C 0.000000 4.280335 0.000000 0.000000 15 H 0.000000 0.000000 0.856145 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.268466 2 H 0.149203 3 H 0.134661 4 C -0.153873 5 H 0.137501 6 C -0.153944 7 H 0.137505 8 C -0.268401 9 H 0.134654 10 H 0.149204 11 C -0.280315 12 H 0.137448 13 H 0.143854 14 C -0.280335 15 H 0.143855 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015398 4 C -0.016372 6 C -0.016439 8 C 0.015456 11 C 0.000987 14 C 0.000970 APT charges: 1 1 C -0.219782 2 H 0.122238 3 H 0.154907 4 C -0.194282 5 H 0.154256 6 C -0.194461 7 H 0.154288 8 C -0.219651 9 H 0.154923 10 H 0.122216 11 C -0.303758 12 H 0.150693 13 H 0.135698 14 C -0.303749 15 H 0.135701 16 H 0.150689 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057362 4 C -0.040026 6 C -0.040173 8 C 0.057489 11 C -0.017367 14 C -0.017359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5319 Y= -0.0002 Z= 0.1477 Tot= 0.5520 N-N= 1.440476265298D+02 E-N=-2.461451999649D+02 KE=-2.102709765794D+01 Exact polarizability: 62.765 -0.002 67.155 -6.711 -0.006 33.560 Approx polarizability: 52.483 -0.002 60.149 -7.639 -0.006 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 --- -948.9240 -2.2222 -0.9901 -0.2193 -0.0063 2.9405 Low frequencies --- 3.2352 145.0364 200.5204 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5124450 4.9028482 3.6311133 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 -- -948.9240 145.0364 200.5204 Red. masses -- 6.8309 2.0453 4.7278 Frc consts -- 3.6240 0.0253 0.1120 IR Inten -- 15.7296 0.5778 2.1968 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 -0.15 0.11 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 -0.10 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 -0.02 0.21 -0.09 15 1 0.19 -0.05 0.08 0.20 0.21 -0.29 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 -- 272.3168 355.0795 406.8873 Red. masses -- 2.6564 2.7485 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6346 1.2561 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 -0.29 -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 -0.11 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 0.12 -0.22 0.14 -0.02 -0.47 -0.07 0.28 -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 -- 467.4384 592.4214 662.0480 Red. masses -- 3.6319 2.3566 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5570 3.2351 6.0017 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 0.30 -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 0.07 -0.08 14 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 16 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9795 796.8070 863.1787 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7698 0.0023 9.0519 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 0.40 -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 -0.02 -0.24 -0.05 0.01 -0.06 -0.03 0.00 -0.03 8 6 0.00 -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 0.00 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 -- 897.9660 924.2093 927.0241 Red. masses -- 1.2697 1.1336 1.0663 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9161 26.7642 0.8801 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 -0.34 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 -0.33 -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 0.04 -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 -0.10 -0.02 -0.03 -0.46 -0.02 -0.13 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 15 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 16 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 16 17 18 A A A Frequencies -- 954.6934 973.5314 1035.6184 Red. masses -- 1.3242 1.4212 1.1319 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4561 2.0789 0.7659 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 0.08 -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 -0.03 -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 -0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 19 20 21 A A A Frequencies -- 1047.8471 1092.2903 1092.6882 Red. masses -- 1.4824 1.2151 1.3294 Frc consts -- 0.9590 0.8542 0.9352 IR Inten -- 10.1451 109.6325 3.7880 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 -0.05 0.03 -0.03 2 1 0.15 0.31 -0.10 0.37 -0.07 0.13 0.28 -0.13 0.13 3 1 -0.39 -0.05 0.28 0.29 -0.04 0.16 0.28 -0.02 0.07 4 6 -0.01 0.06 0.07 0.00 0.01 0.03 0.01 -0.02 0.00 5 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 -0.08 0.04 6 6 0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 -0.01 -0.01 7 1 0.04 0.20 0.06 0.00 -0.07 -0.01 0.00 -0.07 -0.04 8 6 0.01 -0.10 0.04 -0.05 -0.01 -0.04 0.07 0.04 0.04 9 1 0.39 -0.05 -0.28 0.21 0.03 0.14 -0.35 -0.04 -0.11 10 1 -0.15 0.31 0.10 0.29 0.03 0.09 -0.37 -0.14 -0.16 11 6 0.03 0.00 0.01 -0.03 -0.01 -0.02 0.09 0.01 0.02 12 1 -0.13 -0.02 -0.08 0.27 0.06 0.14 -0.30 -0.10 -0.15 13 1 -0.20 -0.04 -0.05 0.32 0.08 0.10 -0.39 -0.02 -0.08 14 6 -0.03 0.00 -0.01 -0.06 0.01 -0.02 -0.08 0.01 -0.02 15 1 0.20 -0.04 0.05 0.40 -0.08 0.12 0.29 0.00 0.05 16 1 0.13 -0.02 0.08 0.34 -0.08 0.17 0.22 -0.08 0.11 22 23 24 A A A Frequencies -- 1132.4198 1176.4577 1247.8517 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1277 1.0593 1.0596 IR Inten -- 0.3245 3.2355 0.8769 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 -- 1298.0816 1306.1303 1324.1611 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1904 0.3243 23.8895 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 0.01 -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 -0.18 0.30 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 0.28 13 1 -0.02 0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 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 -0.29 28 29 30 A A A Frequencies -- 1328.2344 1388.7215 1443.9807 Red. masses -- 1.1035 2.1700 3.9003 Frc consts -- 1.1471 2.4657 4.7915 IR Inten -- 9.6723 15.5345 1.3762 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 0.07 0.05 0.21 -0.04 5 1 0.06 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 -0.05 -0.12 14 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 0.30 0.06 -0.12 16 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.9228 1609.7305 2704.6720 Red. masses -- 8.9516 7.0483 1.0872 Frc consts -- 13.6020 10.7607 4.6858 IR Inten -- 1.5998 0.1671 0.7433 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.15 -0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 2 1 0.11 -0.13 -0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 3 1 0.05 0.09 -0.05 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 -0.09 0.00 10 1 0.11 0.14 -0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 11 6 0.01 0.39 0.01 0.01 0.01 0.01 -0.02 0.00 0.05 12 1 -0.11 0.00 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 0.00 0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 34 35 36 A A A Frequencies -- 2708.7050 2711.7408 2735.7981 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4445 10.0128 86.9608 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 0.52 -0.17 0.16 0.49 -0.01 0.01 0.03 3 1 0.05 0.35 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 -0.36 0.01 -0.05 0.37 -0.01 0.01 -0.06 0.00 10 1 -0.18 -0.16 0.53 0.16 0.16 -0.48 -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 0.01 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 0.04 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 37 38 39 A A A Frequencies -- 2752.0777 2758.4349 2762.5906 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.9034 90.7925 28.1761 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 0.04 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 -0.20 0.28 -0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7514 2771.6705 2774.1376 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0625 24.7755 140.8617 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 -0.34 -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 0.16 -0.04 -0.12 0.20 -0.07 -0.22 0.37 14 6 0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 15 1 -0.03 0.10 0.17 -0.04 0.12 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 -- 410.24425 466.78606 734.91349 X 0.99964 -0.00026 -0.02685 Y 0.00026 1.00000 -0.00002 Z 0.02685 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11786 Rotational constants (GHZ): 4.39919 3.86631 2.45572 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.9 (Joules/Mol) 81.09368 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.67 288.50 391.80 510.88 585.42 (Kelvin) 672.54 852.36 952.54 1025.82 1146.43 1241.92 1291.97 1329.73 1333.78 1373.59 1400.69 1490.02 1507.62 1571.56 1572.13 1629.30 1692.66 1795.38 1867.65 1879.23 1905.17 1911.03 1998.06 2077.56 2310.56 2316.04 3891.41 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 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 0.129045D-45 -45.889260 -105.663926 Total V=0 0.357064D+14 13.552747 31.206352 Vib (Bot) 0.328774D-58 -58.483102 -134.662319 Vib (Bot) 1 0.140003D+01 0.146137 0.336492 Vib (Bot) 2 0.994191D+00 -0.002530 -0.005826 Vib (Bot) 3 0.708853D+00 -0.149444 -0.344107 Vib (Bot) 4 0.517880D+00 -0.285771 -0.658013 Vib (Bot) 5 0.435829D+00 -0.360684 -0.830505 Vib (Bot) 6 0.361626D+00 -0.441741 -1.017145 Vib (Bot) 7 0.254013D+00 -0.595145 -1.370372 Vib (V=0) 0.909713D+01 0.958905 2.207959 Vib (V=0) 1 0.198663D+01 0.298118 0.686441 Vib (V=0) 2 0.161284D+01 0.207592 0.477998 Vib (V=0) 3 0.136745D+01 0.135912 0.312949 Vib (V=0) 4 0.121986D+01 0.086310 0.198737 Vib (V=0) 5 0.116328D+01 0.065686 0.151248 Vib (V=0) 6 0.111707D+01 0.048080 0.110708 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134290D+06 5.128045 11.807759 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026095 -0.000005422 -0.000006009 2 1 -0.000001285 0.000000959 -0.000002423 3 1 0.000004116 -0.000000461 0.000002061 4 6 0.000007271 0.000006641 -0.000006104 5 1 0.000003455 -0.000000077 0.000002449 6 6 0.000004608 -0.000008717 -0.000013205 7 1 0.000001559 0.000000896 0.000001271 8 6 -0.000017258 0.000003774 0.000009017 9 1 -0.000001309 -0.000000259 -0.000000993 10 1 0.000006023 -0.000000127 0.000002742 11 6 -0.000003764 0.000021396 -0.000003332 12 1 0.000001834 0.000000615 0.000002743 13 1 -0.000000091 0.000000133 -0.000001735 14 6 0.000028315 -0.000020188 0.000016089 15 1 0.000000698 -0.000000149 0.000000349 16 1 -0.000008077 0.000000988 -0.000002921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028315 RMS 0.000008763 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018206 RMS 0.000003351 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 --- -0.09133 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01629 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02869 0.03190 Eigenvalues --- 0.03912 0.04279 0.04495 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06877 0.08286 0.09890 Eigenvalues --- 0.10821 0.10937 0.12412 0.21574 0.22378 Eigenvalues --- 0.24866 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27825 0.39936 0.54362 Eigenvalues --- 0.55805 0.63932 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D18 1 -0.56903 -0.51748 -0.21222 -0.19262 0.17150 A17 R7 R17 D21 R3 1 -0.16758 -0.15593 0.15369 0.15364 0.13787 Angle between quadratic step and forces= 76.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008070 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60737 0.00001 0.00000 0.00001 0.00001 2.60738 R4 3.99651 -0.00001 0.00000 -0.00024 -0.00024 3.99626 R5 4.40877 -0.00001 0.00000 -0.00038 -0.00038 4.40839 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66658 0.00000 0.00000 0.00003 0.00003 2.66661 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.60740 0.00002 0.00000 -0.00002 -0.00002 2.60738 R10 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R11 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R12 3.99579 -0.00001 0.00000 0.00047 0.00047 3.99626 R13 4.40803 0.00000 0.00000 0.00035 0.00035 4.40839 R14 4.29974 0.00000 0.00000 0.00013 0.00013 4.29987 R15 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R16 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R17 2.61115 0.00002 0.00000 0.00000 0.00000 2.61114 R18 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R19 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 A1 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A2 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12521 A3 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A4 1.78125 0.00000 0.00000 0.00010 0.00010 1.78134 A5 1.74391 0.00000 0.00000 0.00010 0.00010 1.74401 A6 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A7 2.10685 0.00000 0.00000 0.00000 0.00000 2.10684 A8 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A9 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A11 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A12 2.11109 0.00000 0.00000 0.00004 0.00004 2.11113 A13 2.12521 0.00000 0.00000 -0.00001 -0.00001 2.12521 A14 1.74411 0.00000 0.00000 -0.00010 -0.00010 1.74401 A15 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 A16 1.78139 0.00000 0.00000 -0.00004 -0.00004 1.78134 A17 1.41990 0.00000 0.00000 0.00004 0.00004 1.41994 A18 1.56413 0.00000 0.00000 -0.00012 -0.00012 1.56401 A19 1.57221 0.00000 0.00000 -0.00012 -0.00012 1.57209 A20 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91790 A21 2.04312 0.00000 0.00000 -0.00016 -0.00016 2.04296 A22 1.72117 0.00000 0.00000 -0.00004 -0.00004 1.72113 A23 1.99320 0.00000 0.00000 0.00005 0.00005 1.99325 A24 2.11009 0.00000 0.00000 0.00003 0.00003 2.11013 A25 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A26 1.91785 0.00000 0.00000 0.00005 0.00005 1.91790 A27 1.57211 0.00000 0.00000 -0.00002 -0.00002 1.57209 A28 1.56385 0.00000 0.00000 0.00015 0.00015 1.56401 A29 1.72112 0.00000 0.00000 0.00001 0.00001 1.72113 A30 2.04294 0.00000 0.00000 0.00003 0.00003 2.04296 A31 1.28221 0.00000 0.00000 0.00015 0.00015 1.28235 A32 2.10576 0.00000 0.00000 -0.00002 -0.00002 2.10574 A33 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A34 1.99327 0.00000 0.00000 -0.00002 -0.00002 1.99325 D1 2.73958 0.00000 0.00000 -0.00005 -0.00005 2.73953 D2 -0.58424 0.00000 0.00000 -0.00001 -0.00001 -0.58425 D3 0.01212 0.00000 0.00000 0.00007 0.00007 0.01219 D4 2.97148 0.00000 0.00000 0.00012 0.00012 2.97159 D5 -1.91861 0.00000 0.00000 -0.00010 -0.00010 -1.91871 D6 1.04075 0.00000 0.00000 -0.00006 -0.00006 1.04069 D7 -3.08780 0.00000 0.00000 -0.00005 -0.00005 -3.08785 D8 -0.94347 0.00000 0.00000 -0.00007 -0.00007 -0.94354 D9 1.04980 0.00000 0.00000 -0.00009 -0.00009 1.04971 D10 -0.90882 0.00000 0.00000 0.00000 0.00000 -0.90882 D11 1.23551 0.00000 0.00000 -0.00002 -0.00002 1.23549 D12 -3.05440 0.00000 0.00000 -0.00004 -0.00004 -3.05445 D13 -2.96273 0.00000 0.00000 0.00012 0.00012 -2.96261 D14 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D15 -0.00016 0.00000 0.00000 0.00016 0.00016 0.00000 D16 2.96234 0.00000 0.00000 0.00028 0.00028 2.96261 D17 -2.97164 0.00000 0.00000 0.00004 0.00004 -2.97159 D18 0.58443 0.00000 0.00000 -0.00018 -0.00018 0.58425 D19 -1.04062 0.00000 0.00000 -0.00007 -0.00007 -1.04069 D20 -0.01234 0.00000 0.00000 0.00015 0.00015 -0.01219 D21 -2.73947 0.00000 0.00000 -0.00006 -0.00006 -2.73953 D22 1.91867 0.00000 0.00000 0.00004 0.00004 1.91871 D23 -2.14230 0.00000 0.00000 0.00017 0.00017 -2.14214 D24 1.38497 0.00000 0.00000 -0.00004 -0.00004 1.38493 D25 3.05448 0.00000 0.00000 -0.00004 -0.00004 3.05445 D26 -1.23551 0.00000 0.00000 0.00002 0.00002 -1.23549 D27 0.90883 0.00000 0.00000 -0.00001 -0.00001 0.90882 D28 -1.04966 0.00000 0.00000 -0.00005 -0.00005 -1.04971 D29 0.94353 0.00000 0.00000 0.00000 0.00000 0.94354 D30 3.08787 0.00000 0.00000 -0.00002 -0.00002 3.08785 D31 -2.15306 0.00000 0.00000 0.00002 0.00002 -2.15304 D32 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D33 0.45672 0.00000 0.00000 0.00006 0.00006 0.45678 D34 -1.78849 0.00000 0.00000 0.00002 0.00002 -1.78847 D35 1.78019 0.00000 0.00000 0.00023 0.00023 1.78043 D36 -0.45685 0.00000 0.00000 0.00007 0.00007 -0.45678 D37 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D38 -2.24531 0.00000 0.00000 0.00007 0.00007 -2.24525 D39 1.32337 0.00000 0.00000 0.00028 0.00028 1.32365 D40 -1.78063 0.00000 0.00000 0.00020 0.00020 -1.78043 D41 -1.32388 0.00000 0.00000 0.00023 0.00023 -1.32365 D42 2.71409 0.00000 0.00000 0.00020 0.00020 2.71429 D43 -0.00041 0.00000 0.00000 0.00041 0.00041 0.00000 D44 1.78862 0.00000 0.00000 -0.00015 -0.00015 1.78847 D45 2.24536 0.00000 0.00000 -0.00012 -0.00012 2.24525 D46 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D47 -2.71435 0.00000 0.00000 0.00006 0.00006 -2.71429 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000302 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-4.800272D-09 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(1,14) 2.1149 -DE/DX = 0.0 ! ! R5 R(2,14) 2.333 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1145 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3326 -DE/DX = 0.0 ! ! R14 R(10,12) 2.2753 -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) 113.3666 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7665 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9598 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.058 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9189 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1404 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7134 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3416 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3421 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7123 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1405 -DE/DX = 0.0 ! ! A12 A(6,8,9) 120.9563 -DE/DX = 0.0 ! ! A13 A(6,8,10) 121.7658 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9303 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3641 -DE/DX = 0.0 ! ! A16 A(9,8,11) 102.066 -DE/DX = 0.0 ! ! A17 A(8,10,12) 81.3544 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.618 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.0808 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8908 -DE/DX = 0.0 ! ! A21 A(10,11,13) 117.0624 -DE/DX = 0.0 ! ! A22 A(10,11,14) 98.6156 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2018 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.8995 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6477 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8846 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.0751 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.6021 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6128 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.0516 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4651 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.651 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9036 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2058 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 156.9666 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -33.4746 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.6943 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 170.253 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9283 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.6305 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) -176.9178 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) -54.0568 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) 60.1491 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) -52.0714 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) 70.7897 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) -175.0045 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) -169.7521 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) -0.0132 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) -0.0094 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) 169.7294 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) -170.2622 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) 33.4851 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) -59.6231 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) -0.7073 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) -156.96 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) 109.9318 -DE/DX = 0.0 ! ! D23 D(6,8,10,12) -122.745 -DE/DX = 0.0 ! ! D24 D(9,8,10,12) 79.3529 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) 175.0089 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) -70.7894 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) 52.0721 -DE/DX = 0.0 ! ! D28 D(9,8,11,12) -60.1412 -DE/DX = 0.0 ! ! D29 D(9,8,11,13) 54.0606 -DE/DX = 0.0 ! ! D30 D(9,8,11,14) 176.922 -DE/DX = 0.0 ! ! D31 D(8,10,11,12) -123.3614 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) -0.0012 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) 26.1682 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) -102.4729 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) 101.9976 -DE/DX = 0.0 ! ! D36 D(10,11,14,1) -26.1754 -DE/DX = 0.0 ! ! D37 D(10,11,14,2) -0.006 -DE/DX = 0.0 ! ! D38 D(10,11,14,15) -128.6471 -DE/DX = 0.0 ! ! D39 D(10,11,14,16) 75.8235 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) -102.0224 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) -75.853 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) 155.5059 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0235 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) 102.4804 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) 128.6498 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0088 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) -155.5207 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C6H10|RLJ15|31-Oct-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.5163085645,-1.3695315813,0.5015097163|H,0.1754 166269,-1.0334929117,1.4758304963|H,0.5022539444,-2.4455577928,0.38961 65395|C,1.3206724234,-0.583258305,-0.2975599078|H,1.9464578116,-1.0412 688927,-1.0630686203|C,1.1887157105,0.8216409391,-0.2924405822|H,1.717 8728621,1.393701527,-1.0540948126|C,0.2523498642,1.4385580766,0.511559 2143|H,0.038260929,2.4939726852,0.4074708099|H,-0.0194343849,1.0379328 259,1.4831965915|C,-1.5142752221,0.5529122978,-0.2405684104|H,-2.08549 19215,1.055013916,0.5301891591|H,-1.4104078223,1.1206525972,-1.1573566 514|C,-1.3851659638,-0.8227923783,-0.2455535369|H,-1.1779604878,-1.354 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TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 14:13:37 2017.