Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4716. 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 11-Dec-2017 ****************************************** %nprocshared=7 Will use up to 7 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\kz1015\Desktop\computational ts\EX1 PRODUCT3.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.52322 -0.62812 -0.25187 C 1.47798 0.72701 -0.2538 C -0.48043 1.41495 0.51485 C -1.27926 0.67601 -0.29472 C -1.22532 -0.76354 -0.29341 C -0.37206 -1.43866 0.51687 H 1.32474 -1.20898 -1.14419 H 1.91167 1.31944 0.54144 H -0.06959 1.03746 1.44516 H -1.86834 1.14672 -1.0822 H -1.77712 -1.27865 -1.07998 H -0.22136 -2.5063 0.42589 H -0.40744 2.49021 0.4205 H 1.23686 1.29139 -1.14587 H 2.00049 -1.18692 0.54317 H 0.00527 -1.03027 1.44861 Add virtual bond connecting atoms C3 and C2 Dist= 4.18D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H9 and C2 Dist= 4.38D+00. Add virtual bond connecting atoms H9 and H8 Dist= 4.15D+00. Add virtual bond connecting atoms H16 and C1 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3559 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0831 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0826 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.3146 calculate D2E/DX2 analytically ! ! R6 R(2,3) 2.2135 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0823 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.319 calculate D2E/DX2 analytically ! ! R9 R(2,14) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.3563 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.0848 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(4,5) 1.4406 calculate D2E/DX2 analytically ! ! R14 R(4,10) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3566 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0902 calculate D2E/DX2 analytically ! ! R17 R(6,12) 1.0821 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.085 calculate D2E/DX2 analytically ! ! R19 R(8,9) 2.1958 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.8751 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.9189 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 122.1139 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 98.7898 calculate D2E/DX2 analytically ! ! A5 A(6,1,7) 86.1253 calculate D2E/DX2 analytically ! ! A6 A(6,1,15) 86.1593 calculate D2E/DX2 analytically ! ! A7 A(7,1,15) 114.142 calculate D2E/DX2 analytically ! ! A8 A(7,1,16) 113.0743 calculate D2E/DX2 analytically ! ! A9 A(15,1,16) 70.1186 calculate D2E/DX2 analytically ! ! A10 A(1,2,3) 109.8557 calculate D2E/DX2 analytically ! ! A11 A(1,2,8) 122.1838 calculate D2E/DX2 analytically ! ! A12 A(1,2,9) 98.918 calculate D2E/DX2 analytically ! ! A13 A(1,2,14) 121.9744 calculate D2E/DX2 analytically ! ! A14 A(3,2,8) 85.9434 calculate D2E/DX2 analytically ! ! A15 A(3,2,14) 85.818 calculate D2E/DX2 analytically ! ! A16 A(8,2,14) 114.1575 calculate D2E/DX2 analytically ! ! A17 A(9,2,14) 112.6557 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 98.3084 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 102.6462 calculate D2E/DX2 analytically ! ! A20 A(4,3,9) 123.0496 calculate D2E/DX2 analytically ! ! A21 A(4,3,13) 121.9498 calculate D2E/DX2 analytically ! ! A22 A(9,3,13) 113.2725 calculate D2E/DX2 analytically ! ! A23 A(3,4,5) 121.4559 calculate D2E/DX2 analytically ! ! A24 A(3,4,10) 120.9396 calculate D2E/DX2 analytically ! ! A25 A(5,4,10) 116.892 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 121.4258 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 116.9079 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 120.9408 calculate D2E/DX2 analytically ! ! A29 A(1,6,5) 98.6152 calculate D2E/DX2 analytically ! ! A30 A(1,6,12) 102.366 calculate D2E/DX2 analytically ! ! A31 A(5,6,12) 121.8974 calculate D2E/DX2 analytically ! ! A32 A(5,6,16) 122.9782 calculate D2E/DX2 analytically ! ! A33 A(12,6,16) 113.2743 calculate D2E/DX2 analytically ! ! A34 A(3,9,8) 86.7941 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0812 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 97.8739 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) 26.1061 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,14) -97.7836 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 97.9972 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -164.0476 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,9) 124.1846 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,14) 0.2948 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,3) -98.2912 calculate D2E/DX2 analytically ! ! D10 D(15,1,2,8) -0.336 calculate D2E/DX2 analytically ! ! D11 D(15,1,2,9) -72.1038 calculate D2E/DX2 analytically ! ! D12 D(15,1,2,14) 164.0064 calculate D2E/DX2 analytically ! ! D13 D(16,1,2,3) -26.3041 calculate D2E/DX2 analytically ! ! D14 D(16,1,2,8) 71.6511 calculate D2E/DX2 analytically ! ! D15 D(16,1,2,9) -0.1167 calculate D2E/DX2 analytically ! ! D16 D(16,1,2,14) -124.0065 calculate D2E/DX2 analytically ! ! D17 D(2,1,6,5) 52.1811 calculate D2E/DX2 analytically ! ! D18 D(2,1,6,12) 177.6556 calculate D2E/DX2 analytically ! ! D19 D(7,1,6,5) -70.4352 calculate D2E/DX2 analytically ! ! D20 D(7,1,6,12) 55.0393 calculate D2E/DX2 analytically ! ! D21 D(15,1,6,5) 175.0199 calculate D2E/DX2 analytically ! ! D22 D(15,1,6,12) -59.5056 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,4) -51.9915 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,13) -177.502 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -174.8193 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,13) 59.6703 calculate D2E/DX2 analytically ! ! D27 D(14,2,3,4) 70.5635 calculate D2E/DX2 analytically ! ! D28 D(14,2,3,13) -54.947 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 60.254 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) -109.7732 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,5) -25.1387 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,10) 164.8341 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,5) 170.8531 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,10) 0.826 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,8) 117.4844 calculate D2E/DX2 analytically ! ! D36 D(8,3,9,2) -22.9757 calculate D2E/DX2 analytically ! ! D37 D(13,3,9,8) -77.2579 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) -0.0705 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -170.3968 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,6) 170.3422 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,11) 0.0159 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,1) -60.5875 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,12) -171.0393 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,16) 25.4954 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,1) 109.3511 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,12) -1.1008 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,16) -164.5661 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.523221 -0.628124 -0.251870 2 6 0 1.477979 0.727008 -0.253803 3 6 0 -0.480427 1.414951 0.514848 4 6 0 -1.279258 0.676011 -0.294718 5 6 0 -1.225321 -0.763539 -0.293411 6 6 0 -0.372058 -1.438658 0.516866 7 1 0 1.324744 -1.208978 -1.144192 8 1 0 1.911669 1.319440 0.541437 9 1 0 -0.069589 1.037462 1.445159 10 1 0 -1.868344 1.146715 -1.082200 11 1 0 -1.777121 -1.278645 -1.079976 12 1 0 -0.221359 -2.506296 0.425888 13 1 0 -0.407442 2.490213 0.420499 14 1 0 1.236861 1.291391 -1.145871 15 1 0 2.000490 -1.186919 0.543173 16 1 0 0.005273 -1.030271 1.448613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355888 0.000000 3 C 2.962536 2.213469 0.000000 4 C 3.091358 2.758012 1.356304 0.000000 5 C 2.752189 3.087253 2.440075 1.440561 0.000000 6 C 2.200001 2.950708 2.855667 2.439981 1.356611 7 H 1.083062 2.136426 3.591108 3.324999 2.724899 8 H 2.138512 1.082344 2.394150 3.360829 3.857004 9 H 2.862015 2.319013 1.084788 2.149679 2.757163 10 H 3.916914 3.472790 2.132798 1.090281 2.164425 11 H 3.464274 3.911634 3.388265 2.164527 1.090184 12 H 2.651499 3.715371 3.930802 3.430088 2.136009 13 H 3.728748 2.668031 1.081858 2.136101 3.430087 14 H 2.136768 1.082798 2.392140 2.726538 3.318398 15 H 1.082650 2.138061 3.595202 3.863847 3.359312 16 H 2.314634 2.855716 2.662129 2.756922 2.149455 6 7 8 9 10 6 C 0.000000 7 H 2.385582 0.000000 8 H 3.580938 3.094951 0.000000 9 H 2.661651 3.700729 2.195816 0.000000 10 H 3.388220 3.968494 4.117588 3.104030 0.000000 11 H 2.133005 3.103312 4.794392 3.828358 2.427076 12 H 1.082053 2.557072 4.381714 3.690551 4.281516 13 H 3.930212 4.374099 2.600694 1.809574 2.489443 14 H 3.578615 2.501914 1.817460 2.912856 3.109226 15 H 2.386011 1.817779 2.507933 3.169649 4.801621 16 H 1.085040 2.914717 3.158869 2.069091 3.828149 11 12 13 14 15 11 H 0.000000 12 H 2.489006 0.000000 13 H 4.281558 4.999976 0.000000 14 H 3.961504 4.361107 2.567961 0.000000 15 H 4.112587 2.586721 4.397100 3.094838 0.000000 16 H 3.103608 1.809966 3.690686 3.693003 2.196645 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523220 0.628126 -0.251870 2 6 0 -1.477980 -0.727006 -0.253803 3 6 0 0.480426 -1.414951 0.514848 4 6 0 1.279257 -0.676012 -0.294718 5 6 0 1.225322 0.763538 -0.293411 6 6 0 0.372059 1.438658 0.516866 7 1 0 -1.324743 1.208979 -1.144192 8 1 0 -1.911670 -1.319438 0.541437 9 1 0 0.069588 -1.037462 1.445159 10 1 0 1.868343 -1.146717 -1.082200 11 1 0 1.777122 1.278643 -1.079976 12 1 0 0.221361 2.506296 0.425888 13 1 0 0.407439 -2.490213 0.420499 14 1 0 -1.236862 -1.291390 -1.145871 15 1 0 -2.000489 1.186921 0.543173 16 1 0 -0.005272 1.030271 1.448613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3366676 3.7656858 2.4000336 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 143.6103399483 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=895158. 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) = 0.108169217758 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.53D-03 Max=3.04D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.40D-04 Max=4.76D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.49D-05 Max=6.65D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.25D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.40D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.75D-07 Max=3.74D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.21D-08 Max=8.09D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.48D-08 Max=1.27D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.12D-09 Max=9.59D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05868 -0.95794 -0.93345 -0.80523 -0.75249 Alpha occ. eigenvalues -- -0.66043 -0.62071 -0.58875 -0.53683 -0.51517 Alpha occ. eigenvalues -- -0.50764 -0.46084 -0.45518 -0.43926 -0.42897 Alpha occ. eigenvalues -- -0.33585 -0.33335 Alpha virt. eigenvalues -- 0.01642 0.03822 0.09237 0.17661 0.19504 Alpha virt. eigenvalues -- 0.20991 0.21537 0.21696 0.21985 0.22174 Alpha virt. eigenvalues -- 0.22883 0.23605 0.23719 0.23872 0.24636 Alpha virt. eigenvalues -- 0.24642 0.24901 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287058 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.288318 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.283871 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140424 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142600 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.281745 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.854529 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861570 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847110 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863041 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862887 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861912 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861741 0.000000 0.000000 0.000000 14 H 0.000000 0.854461 0.000000 0.000000 15 H 0.000000 0.000000 0.861555 0.000000 16 H 0.000000 0.000000 0.000000 0.847180 Mulliken charges: 1 1 C -0.287058 2 C -0.288318 3 C -0.283871 4 C -0.140424 5 C -0.142600 6 C -0.281745 7 H 0.145471 8 H 0.138430 9 H 0.152890 10 H 0.136959 11 H 0.137113 12 H 0.138088 13 H 0.138259 14 H 0.145539 15 H 0.138445 16 H 0.152820 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003141 2 C -0.004349 3 C 0.007278 4 C -0.003464 5 C -0.005487 6 C 0.009163 APT charges: 1 1 C -0.287058 2 C -0.288318 3 C -0.283871 4 C -0.140424 5 C -0.142600 6 C -0.281745 7 H 0.145471 8 H 0.138430 9 H 0.152890 10 H 0.136959 11 H 0.137113 12 H 0.138088 13 H 0.138259 14 H 0.145539 15 H 0.138445 16 H 0.152820 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003141 2 C -0.004349 3 C 0.007278 4 C -0.003464 5 C -0.005487 6 C 0.009163 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3125 Y= -0.0022 Z= 0.1312 Tot= 0.3390 N-N= 1.436103399483D+02 E-N=-2.451988401610D+02 KE=-2.102395119766D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.437 -0.533 56.795 -12.606 -0.472 26.009 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 0.018076213 0.007742337 -0.007297385 2 6 0.017912790 -0.006306558 -0.006990641 3 6 -0.017947321 0.006307281 0.006963204 4 6 0.000027717 0.000076380 0.000027583 5 6 -0.000039681 0.000010604 -0.000050040 6 6 -0.018015747 -0.007816016 0.007364884 7 1 0.000012902 0.000022753 -0.000032054 8 1 -0.000000732 -0.000007134 -0.000015810 9 1 -0.000001336 -0.000002682 -0.000006093 10 1 0.000015522 -0.000002888 0.000022747 11 1 0.000005389 0.000006926 0.000011312 12 1 -0.000016518 0.000013672 0.000020148 13 1 -0.000022642 -0.000027179 0.000014777 14 1 0.000003703 -0.000016486 -0.000023558 15 1 -0.000012748 0.000000018 -0.000014970 16 1 0.000002489 -0.000001030 0.000005897 ------------------------------------------------------------------- Cartesian Forces: Max 0.018076213 RMS 0.005950746 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017070579 RMS 0.002569606 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 --- -0.01591 0.00177 0.00602 0.00848 0.01037 Eigenvalues --- 0.01169 0.01372 0.01503 0.01624 0.01912 Eigenvalues --- 0.02107 0.02308 0.02541 0.02647 0.03202 Eigenvalues --- 0.03400 0.04062 0.04460 0.05061 0.05517 Eigenvalues --- 0.05986 0.06010 0.06984 0.08174 0.09283 Eigenvalues --- 0.10756 0.10977 0.12146 0.21808 0.22671 Eigenvalues --- 0.24412 0.26076 0.26421 0.27106 0.27215 Eigenvalues --- 0.27326 0.27685 0.27897 0.40376 0.60512 Eigenvalues --- 0.61985 0.69674 Eigenvectors required to have negative eigenvalues: R2 R6 D44 D31 D47 1 -0.52484 -0.48874 0.24824 -0.21894 0.19424 D6 D12 D32 A34 D35 1 0.18424 -0.18001 -0.16938 -0.15601 0.13733 RFO step: Lambda0=1.442487536D-02 Lambda=-4.01052663D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.613 Iteration 1 RMS(Cart)= 0.02609063 RMS(Int)= 0.00147133 Iteration 2 RMS(Cart)= 0.00115973 RMS(Int)= 0.00083795 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00083794 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56226 -0.00113 0.00000 0.02695 0.02680 2.58906 R2 4.15740 0.01707 0.00000 -0.14995 -0.14984 4.00756 R3 2.04669 0.00001 0.00000 0.00110 0.00110 2.04779 R4 2.04591 -0.00002 0.00000 0.00067 0.00067 2.04658 R5 4.37402 0.00357 0.00000 -0.00470 -0.00497 4.36906 R6 4.18285 0.01490 0.00000 -0.15967 -0.16004 4.02280 R7 2.04533 -0.00111 0.00000 0.00002 0.00021 2.04554 R8 4.38230 0.00366 0.00000 -0.01345 -0.01340 4.36890 R9 2.04619 0.00001 0.00000 0.00122 0.00122 2.04741 R10 2.56304 0.00065 0.00000 0.02313 0.02319 2.58623 R11 2.04995 0.00001 0.00000 0.00007 0.00063 2.05059 R12 2.04442 -0.00003 0.00000 0.00116 0.00116 2.04558 R13 2.72227 0.00115 0.00000 -0.03147 -0.03132 2.69094 R14 2.06033 -0.00003 0.00000 -0.00110 -0.00110 2.05923 R15 2.56362 0.00051 0.00000 0.02310 0.02319 2.58682 R16 2.06015 -0.00001 0.00000 -0.00112 -0.00112 2.05903 R17 2.04478 -0.00002 0.00000 0.00130 0.00130 2.04608 R18 2.05043 -0.00080 0.00000 -0.00007 0.00037 2.05080 R19 4.14949 0.00187 0.00000 0.06988 0.06968 4.21917 A1 1.91768 -0.00148 0.00000 0.00097 0.00070 1.91838 A2 2.12789 -0.00070 0.00000 -0.01737 -0.01955 2.10834 A3 2.13129 0.00078 0.00000 -0.01263 -0.01416 2.11713 A4 1.72421 -0.00009 0.00000 -0.00284 -0.00174 1.72246 A5 1.50317 0.00105 0.00000 0.06530 0.06632 1.56949 A6 1.50376 0.00026 0.00000 0.04804 0.04856 1.55232 A7 1.99215 0.00000 0.00000 0.00003 -0.00359 1.98856 A8 1.97352 -0.00013 0.00000 0.06975 0.06957 2.04309 A9 1.22380 0.00037 0.00000 0.04454 0.04438 1.26818 A10 1.91734 -0.00044 0.00000 0.00270 0.00236 1.91970 A11 2.13251 0.00120 0.00000 -0.01120 -0.01249 2.12002 A12 1.72645 0.00044 0.00000 -0.00064 0.00027 1.72671 A13 2.12886 -0.00076 0.00000 -0.01705 -0.01910 2.10976 A14 1.49999 -0.00100 0.00000 0.04520 0.04568 1.54567 A15 1.49781 0.00073 0.00000 0.06176 0.06274 1.56055 A16 1.99242 -0.00027 0.00000 0.00058 -0.00284 1.98958 A17 1.96621 -0.00013 0.00000 0.06726 0.06709 2.03330 A18 1.71581 0.00320 0.00000 0.03493 0.03538 1.75118 A19 1.79151 -0.00002 0.00000 -0.01362 -0.01402 1.77750 A20 2.14762 0.00038 0.00000 -0.01052 -0.01302 2.13460 A21 2.12843 -0.00023 0.00000 -0.01326 -0.01368 2.11474 A22 1.97698 0.00021 0.00000 0.00089 -0.00074 1.97624 A23 2.11981 0.00026 0.00000 -0.01287 -0.01347 2.10633 A24 2.11079 -0.00014 0.00000 -0.00748 -0.00731 2.10349 A25 2.04015 -0.00003 0.00000 0.01663 0.01678 2.05693 A26 2.11928 -0.00005 0.00000 -0.01297 -0.01354 2.10574 A27 2.04043 0.00012 0.00000 0.01669 0.01684 2.05727 A28 2.11082 0.00001 0.00000 -0.00746 -0.00732 2.10349 A29 1.72116 0.00325 0.00000 0.03183 0.03208 1.75324 A30 1.78662 -0.00030 0.00000 -0.01302 -0.01310 1.77352 A31 2.12751 -0.00003 0.00000 -0.01217 -0.01259 2.11493 A32 2.14637 0.00094 0.00000 -0.00888 -0.01092 2.13545 A33 1.97701 -0.00025 0.00000 -0.00193 -0.00374 1.97327 A34 1.51484 0.00496 0.00000 -0.06371 -0.06295 1.45190 D1 -0.00142 0.00021 0.00000 -0.00327 -0.00331 -0.00472 D2 1.70822 -0.00082 0.00000 0.05070 0.05035 1.75857 D3 0.45564 -0.00032 0.00000 0.00294 0.00243 0.45807 D4 -1.70665 -0.00007 0.00000 -0.07536 -0.07518 -1.78182 D5 1.71037 0.00021 0.00000 0.07195 0.07171 1.78209 D6 -2.86317 -0.00082 0.00000 0.12593 0.12537 -2.73780 D7 2.16743 -0.00032 0.00000 0.07816 0.07745 2.24488 D8 0.00515 -0.00007 0.00000 -0.00014 -0.00016 0.00499 D9 -1.71551 0.00053 0.00000 -0.05898 -0.05862 -1.77413 D10 -0.00587 -0.00049 0.00000 -0.00500 -0.00497 -0.01083 D11 -1.25845 0.00000 0.00000 -0.05277 -0.05288 -1.31133 D12 2.86245 0.00026 0.00000 -0.13107 -0.13049 2.73196 D13 -0.45909 0.00089 0.00000 -0.00757 -0.00715 -0.46625 D14 1.25055 -0.00014 0.00000 0.04640 0.04650 1.29705 D15 -0.00204 0.00036 0.00000 -0.00136 -0.00142 -0.00345 D16 -2.16432 0.00061 0.00000 -0.07967 -0.07902 -2.24335 D17 0.91073 -0.00163 0.00000 -0.00203 -0.00191 0.90882 D18 3.10067 -0.00053 0.00000 -0.00762 -0.00804 3.09263 D19 -1.22933 -0.00105 0.00000 -0.00872 -0.00799 -1.23731 D20 0.96062 0.00004 0.00000 -0.01431 -0.01412 0.94650 D21 3.05467 -0.00091 0.00000 0.00314 0.00253 3.05721 D22 -1.03857 0.00018 0.00000 -0.00245 -0.00360 -1.04217 D23 -0.90742 0.00142 0.00000 0.00797 0.00773 -0.89970 D24 -3.09799 0.00047 0.00000 0.01364 0.01399 -3.08400 D25 -3.05117 0.00059 0.00000 0.00224 0.00246 -3.04871 D26 1.04144 -0.00037 0.00000 0.00791 0.00873 1.05018 D27 1.23156 0.00082 0.00000 0.01364 0.01288 1.24445 D28 -0.95901 -0.00013 0.00000 0.01931 0.01915 -0.93985 D29 1.05163 -0.00120 0.00000 -0.02223 -0.02163 1.03000 D30 -1.91590 -0.00183 0.00000 0.00197 0.00228 -1.91362 D31 -0.43875 0.00262 0.00000 -0.12280 -0.12254 -0.56130 D32 2.87690 0.00198 0.00000 -0.09860 -0.09863 2.77827 D33 2.98195 0.00099 0.00000 -0.01912 -0.01920 2.96275 D34 0.01442 0.00035 0.00000 0.00508 0.00471 0.01913 D35 2.05049 -0.00004 0.00000 0.08292 0.08239 2.13288 D36 -0.40100 0.00067 0.00000 0.00231 0.00257 -0.39843 D37 -1.34840 0.00140 0.00000 -0.01455 -0.01522 -1.36363 D38 -0.00123 -0.00008 0.00000 0.00130 0.00130 0.00007 D39 -2.97399 -0.00058 0.00000 0.02664 0.02668 -2.94731 D40 2.97303 0.00052 0.00000 -0.02413 -0.02420 2.94884 D41 0.00028 0.00002 0.00000 0.00121 0.00118 0.00146 D42 -1.05745 0.00154 0.00000 0.02167 0.02118 -1.03627 D43 -2.98520 -0.00042 0.00000 0.01970 0.01957 -2.96562 D44 0.44498 -0.00327 0.00000 0.12054 0.12018 0.56516 D45 1.90854 0.00208 0.00000 -0.00241 -0.00258 1.90596 D46 -0.01921 0.00011 0.00000 -0.00438 -0.00419 -0.02340 D47 -2.87222 -0.00274 0.00000 0.09646 0.09642 -2.77580 Item Value Threshold Converged? Maximum Force 0.017071 0.000450 NO RMS Force 0.002570 0.000300 NO Maximum Displacement 0.083147 0.001800 NO RMS Displacement 0.026275 0.001200 NO Predicted change in Energy= 5.635782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.482616 -0.636105 -0.236078 2 6 0 1.436817 0.733200 -0.235494 3 6 0 -0.447378 1.398032 0.499011 4 6 0 -1.291265 0.666902 -0.292379 5 6 0 -1.239024 -0.756123 -0.290056 6 6 0 -0.343468 -1.420273 0.504129 7 1 0 1.348811 -1.195351 -1.154569 8 1 0 1.914545 1.314232 0.542894 9 1 0 -0.101127 1.040241 1.463163 10 1 0 -1.884273 1.153329 -1.066439 11 1 0 -1.793381 -1.287473 -1.063079 12 1 0 -0.182326 -2.485640 0.397594 13 1 0 -0.363442 2.471382 0.386658 14 1 0 1.261462 1.284107 -1.151793 15 1 0 2.007584 -1.181877 0.538156 16 1 0 -0.026833 -1.036823 1.468725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370071 0.000000 3 C 2.898783 2.128777 0.000000 4 C 3.065193 2.729481 1.368574 0.000000 5 C 2.724819 3.062872 2.426873 1.423986 0.000000 6 C 2.120710 2.890312 2.820224 2.426735 1.368884 7 H 1.083644 2.138166 3.561777 3.343854 2.763548 8 H 2.144102 1.082455 2.363816 3.375490 3.863310 9 H 2.864577 2.311922 1.085124 2.153541 2.755995 10 H 3.902245 3.449148 2.138968 1.089697 2.159890 11 H 3.440983 3.899000 3.385822 2.160019 1.089592 12 H 2.567947 3.658327 3.894027 3.412379 2.140257 13 H 3.667725 2.578621 1.082474 2.139649 3.411946 14 H 2.138844 1.083444 2.378711 2.763323 3.340294 15 H 1.083005 2.142856 3.561503 3.871716 3.377524 16 H 2.312005 2.860003 2.654378 2.757346 2.154416 6 7 8 9 10 6 C 0.000000 7 H 2.380269 0.000000 8 H 3.546497 3.082116 0.000000 9 H 2.651906 3.735333 2.232689 0.000000 10 H 3.385881 3.997111 4.128784 3.096980 0.000000 11 H 2.139164 3.144874 4.805906 3.829344 2.442496 12 H 1.082739 2.533463 4.342465 3.684273 4.275758 13 H 3.893479 4.330373 2.559811 1.809927 2.482274 14 H 3.554089 2.480998 1.816421 2.958736 3.149610 15 H 2.363353 1.816447 2.497847 3.200018 4.813987 16 H 1.085235 2.966344 3.186467 2.078400 3.830653 11 12 13 14 15 11 H 0.000000 12 H 2.482875 0.000000 13 H 4.274981 4.960342 0.000000 14 H 3.994116 4.323901 2.533134 0.000000 15 H 4.125826 2.552501 4.357869 3.081186 0.000000 16 H 3.097345 1.808472 3.686689 3.730085 2.241842 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478585 0.650467 -0.253550 2 6 0 -1.446356 -0.719224 -0.251980 3 6 0 0.423139 -1.402329 0.503034 4 6 0 1.282703 -0.679956 -0.279475 5 6 0 1.244533 0.743518 -0.278227 6 6 0 0.347091 1.416868 0.506019 7 1 0 -1.329360 1.207933 -1.170745 8 1 0 -1.938174 -1.295136 0.521422 9 1 0 0.070078 -1.040679 1.463269 10 1 0 1.879173 -1.172588 -1.046923 11 1 0 1.812422 1.268995 -1.045420 12 1 0 0.197663 2.483729 0.397370 13 1 0 0.329795 -2.474848 0.390169 14 1 0 -1.266601 -1.272266 -1.166137 15 1 0 -2.006437 1.201770 0.514784 16 1 0 0.016298 1.037021 1.467283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4117775 3.8544434 2.4471928 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 144.0960533111 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\kz1015\Desktop\computational ts\EX1 PRODUCT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000092 0.005505 0.005003 Ang= 0.85 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.112932331173 A.U. after 15 cycles NFock= 14 Conv=0.82D-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 0.007393835 -0.002183230 -0.003137638 2 6 0.006491717 0.002930750 -0.003147971 3 6 -0.004096072 0.005311872 0.005008476 4 6 -0.001590780 -0.005877151 -0.003105591 5 6 -0.001971193 0.005767253 -0.003029419 6 6 -0.003506534 -0.005923414 0.005066949 7 1 -0.000728035 -0.000434093 0.000032873 8 1 0.000148360 0.000090556 0.000392143 9 1 -0.000158743 -0.000162692 0.000511605 10 1 -0.000308059 -0.000134902 0.000137380 11 1 -0.000361239 0.000107095 0.000160935 12 1 -0.000218572 -0.000185857 0.000095973 13 1 -0.000106855 0.000176482 0.000199261 14 1 -0.000564286 0.000340616 -0.000050698 15 1 -0.000234564 -0.000176444 0.000414718 16 1 -0.000188980 0.000353158 0.000451005 ------------------------------------------------------------------- Cartesian Forces: Max 0.007393835 RMS 0.002772058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005538050 RMS 0.001251726 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 --- -0.03674 0.00177 0.00611 0.00848 0.01040 Eigenvalues --- 0.01187 0.01381 0.01505 0.01624 0.01911 Eigenvalues --- 0.02106 0.02302 0.02614 0.02671 0.03198 Eigenvalues --- 0.03402 0.04061 0.04601 0.05059 0.05513 Eigenvalues --- 0.05982 0.06091 0.06974 0.08145 0.09314 Eigenvalues --- 0.10750 0.10972 0.12141 0.21782 0.22652 Eigenvalues --- 0.24398 0.26076 0.26419 0.27102 0.27213 Eigenvalues --- 0.27321 0.27684 0.27896 0.40148 0.60503 Eigenvalues --- 0.61974 0.69287 Eigenvectors required to have negative eigenvalues: R2 R6 D44 D31 D47 1 0.54014 0.50291 -0.23779 0.20724 -0.19899 D32 D6 D12 A34 R8 1 0.17182 -0.16948 0.16513 0.16246 0.12515 RFO step: Lambda0=1.053074869D-03 Lambda=-5.77888346D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01282282 RMS(Int)= 0.00035381 Iteration 2 RMS(Cart)= 0.00025218 RMS(Int)= 0.00019717 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58906 0.00521 0.00000 0.02512 0.02510 2.61416 R2 4.00756 0.00554 0.00000 -0.05851 -0.05848 3.94908 R3 2.04779 0.00029 0.00000 0.00004 0.00004 2.04783 R4 2.04658 0.00027 0.00000 0.00044 0.00044 2.04702 R5 4.36906 0.00174 0.00000 0.03015 0.02998 4.39903 R6 4.02280 0.00477 0.00000 -0.06654 -0.06650 3.95630 R7 2.04554 0.00012 0.00000 0.00080 0.00072 2.04626 R8 4.36890 0.00159 0.00000 0.03654 0.03628 4.40518 R9 2.04741 0.00031 0.00000 0.00009 0.00009 2.04750 R10 2.58623 0.00482 0.00000 0.02271 0.02273 2.60896 R11 2.05059 0.00013 0.00000 0.00071 0.00107 2.05165 R12 2.04558 0.00015 0.00000 -0.00023 -0.00023 2.04535 R13 2.69094 -0.00253 0.00000 -0.03025 -0.03023 2.66071 R14 2.05923 0.00001 0.00000 -0.00002 -0.00002 2.05921 R15 2.58682 0.00475 0.00000 0.02265 0.02265 2.60947 R16 2.05903 0.00002 0.00000 0.00010 0.00010 2.05913 R17 2.04608 0.00014 0.00000 -0.00056 -0.00056 2.04552 R18 2.05080 -0.00007 0.00000 0.00111 0.00139 2.05218 R19 4.21917 0.00091 0.00000 0.09090 0.09101 4.31018 A1 1.91838 -0.00061 0.00000 0.00219 0.00218 1.92056 A2 2.10834 -0.00010 0.00000 -0.00591 -0.00619 2.10215 A3 2.11713 0.00039 0.00000 -0.01050 -0.01068 2.10645 A4 1.72246 -0.00017 0.00000 -0.00031 -0.00016 1.72230 A5 1.56949 0.00010 0.00000 0.01678 0.01702 1.58650 A6 1.55232 0.00003 0.00000 0.02052 0.02048 1.57280 A7 1.98856 -0.00009 0.00000 0.00154 0.00114 1.98970 A8 2.04309 -0.00023 0.00000 0.01570 0.01558 2.05867 A9 1.26818 0.00007 0.00000 0.02176 0.02196 1.29015 A10 1.91970 -0.00040 0.00000 -0.00148 -0.00152 1.91818 A11 2.12002 0.00046 0.00000 -0.01239 -0.01266 2.10736 A12 1.72671 -0.00001 0.00000 -0.00389 -0.00363 1.72308 A13 2.10976 -0.00013 0.00000 -0.00650 -0.00688 2.10287 A14 1.54567 -0.00029 0.00000 0.02755 0.02755 1.57322 A15 1.56055 0.00010 0.00000 0.02340 0.02372 1.58427 A16 1.98958 -0.00012 0.00000 0.00101 0.00032 1.98991 A17 2.03330 -0.00016 0.00000 0.02187 0.02168 2.05498 A18 1.75118 0.00050 0.00000 -0.00390 -0.00392 1.74726 A19 1.77750 0.00012 0.00000 0.00085 0.00078 1.77828 A20 2.13460 0.00015 0.00000 -0.01000 -0.01044 2.12416 A21 2.11474 0.00019 0.00000 -0.00705 -0.00722 2.10753 A22 1.97624 -0.00009 0.00000 0.00090 0.00027 1.97651 A23 2.10633 0.00059 0.00000 -0.00196 -0.00199 2.10434 A24 2.10349 -0.00009 0.00000 -0.00759 -0.00759 2.09590 A25 2.05693 -0.00038 0.00000 0.01068 0.01069 2.06762 A26 2.10574 0.00057 0.00000 -0.00155 -0.00159 2.10416 A27 2.05727 -0.00038 0.00000 0.01055 0.01056 2.06783 A28 2.10349 -0.00007 0.00000 -0.00766 -0.00765 2.09584 A29 1.75324 0.00043 0.00000 -0.00564 -0.00566 1.74758 A30 1.77352 0.00020 0.00000 0.00738 0.00737 1.78089 A31 2.11493 0.00022 0.00000 -0.00739 -0.00753 2.10739 A32 2.13545 0.00010 0.00000 -0.01130 -0.01169 2.12376 A33 1.97327 0.00001 0.00000 0.00313 0.00255 1.97582 A34 1.45190 0.00151 0.00000 -0.04640 -0.04628 1.40562 D1 -0.00472 0.00007 0.00000 0.00115 0.00118 -0.00354 D2 1.75857 -0.00035 0.00000 0.02906 0.02881 1.78737 D3 0.45807 -0.00004 0.00000 -0.00265 -0.00306 0.45501 D4 -1.78182 0.00027 0.00000 -0.02425 -0.02436 -1.80618 D5 1.78209 -0.00028 0.00000 0.02096 0.02113 1.80321 D6 -2.73780 -0.00070 0.00000 0.04887 0.04875 -2.68905 D7 2.24488 -0.00039 0.00000 0.01717 0.01688 2.26176 D8 0.00499 -0.00008 0.00000 -0.00443 -0.00442 0.00057 D9 -1.77413 0.00026 0.00000 -0.02126 -0.02098 -1.79511 D10 -0.01083 -0.00016 0.00000 0.00665 0.00664 -0.00419 D11 -1.31133 0.00015 0.00000 -0.02505 -0.02523 -1.33656 D12 2.73196 0.00047 0.00000 -0.04665 -0.04653 2.68543 D13 -0.46625 0.00025 0.00000 0.00409 0.00450 -0.46175 D14 1.29705 -0.00017 0.00000 0.03200 0.03213 1.32917 D15 -0.00345 0.00014 0.00000 0.00030 0.00026 -0.00320 D16 -2.24335 0.00045 0.00000 -0.02130 -0.02104 -2.26439 D17 0.90882 -0.00076 0.00000 0.00308 0.00312 0.91194 D18 3.09263 -0.00028 0.00000 -0.00436 -0.00451 3.08812 D19 -1.23731 -0.00055 0.00000 0.00177 0.00189 -1.23543 D20 0.94650 -0.00007 0.00000 -0.00567 -0.00574 0.94076 D21 3.05721 -0.00045 0.00000 0.00078 0.00077 3.05797 D22 -1.04217 0.00002 0.00000 -0.00666 -0.00686 -1.04903 D23 -0.89970 0.00066 0.00000 -0.00650 -0.00655 -0.90625 D24 -3.08400 0.00022 0.00000 0.00236 0.00250 -3.08150 D25 -3.04871 0.00036 0.00000 -0.00428 -0.00417 -3.05288 D26 1.05018 -0.00008 0.00000 0.00457 0.00487 1.05505 D27 1.24445 0.00047 0.00000 -0.00392 -0.00413 1.24032 D28 -0.93985 0.00003 0.00000 0.00493 0.00492 -0.93494 D29 1.03000 0.00002 0.00000 0.00778 0.00784 1.03784 D30 -1.91362 -0.00063 0.00000 -0.00013 -0.00006 -1.91367 D31 -0.56130 0.00138 0.00000 -0.04836 -0.04835 -0.60965 D32 2.77827 0.00073 0.00000 -0.05627 -0.05624 2.72202 D33 2.96275 0.00060 0.00000 0.00306 0.00301 2.96576 D34 0.01913 -0.00005 0.00000 -0.00485 -0.00488 0.01425 D35 2.13288 -0.00054 0.00000 0.02255 0.02254 2.15542 D36 -0.39843 0.00024 0.00000 0.00430 0.00402 -0.39441 D37 -1.36363 0.00024 0.00000 -0.02655 -0.02660 -1.39023 D38 0.00007 0.00001 0.00000 -0.00224 -0.00222 -0.00215 D39 -2.94731 -0.00068 0.00000 -0.00914 -0.00918 -2.95649 D40 2.94884 0.00067 0.00000 0.00348 0.00355 2.95238 D41 0.00146 -0.00001 0.00000 -0.00342 -0.00341 -0.00196 D42 -1.03627 0.00012 0.00000 -0.00093 -0.00094 -1.03721 D43 -2.96562 -0.00053 0.00000 -0.00294 -0.00290 -2.96853 D44 0.56516 -0.00159 0.00000 0.04527 0.04524 0.61040 D45 1.90596 0.00079 0.00000 0.00820 0.00817 1.91413 D46 -0.02340 0.00014 0.00000 0.00619 0.00621 -0.01719 D47 -2.77580 -0.00092 0.00000 0.05440 0.05435 -2.72145 Item Value Threshold Converged? Maximum Force 0.005538 0.000450 NO RMS Force 0.001252 0.000300 NO Maximum Displacement 0.051091 0.001800 NO RMS Displacement 0.012831 0.001200 NO Predicted change in Energy= 2.464569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.464311 -0.640799 -0.234935 2 6 0 1.417810 0.741774 -0.234918 3 6 0 -0.430884 1.392727 0.501078 4 6 0 -1.282711 0.658064 -0.299373 5 6 0 -1.232615 -0.749031 -0.296332 6 6 0 -0.328833 -1.417644 0.505505 7 1 0 1.342526 -1.194284 -1.158599 8 1 0 1.926935 1.312727 0.531461 9 1 0 -0.128163 1.043578 1.483511 10 1 0 -1.875338 1.155019 -1.066996 11 1 0 -1.789685 -1.290406 -1.060469 12 1 0 -0.175165 -2.483560 0.396449 13 1 0 -0.351319 2.465988 0.385914 14 1 0 1.258646 1.286426 -1.157943 15 1 0 2.014317 -1.175513 0.529902 16 1 0 -0.050514 -1.043306 1.486188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383354 0.000000 3 C 2.875536 2.093585 0.000000 4 C 3.039298 2.702587 1.380602 0.000000 5 C 2.699796 3.041550 2.421934 1.407989 0.000000 6 C 2.089762 2.874382 2.812226 2.422040 1.380872 7 H 1.083667 2.146433 3.548540 3.325859 2.751929 8 H 2.148871 1.082835 2.359371 3.379452 3.862492 9 H 2.885509 2.331119 1.085688 2.158768 2.757010 10 H 3.882080 3.421688 2.145183 1.089686 2.152306 11 H 3.419355 3.885784 3.388801 2.152400 1.089642 12 H 2.546035 3.652255 3.886121 3.403032 2.146331 13 H 3.651588 2.547188 1.082351 2.146090 3.402718 14 H 2.146727 1.083492 2.370265 2.755082 3.330441 15 H 1.083236 2.148664 3.546222 3.862654 3.377442 16 H 2.327869 2.881786 2.655066 2.757027 2.159013 6 7 8 9 10 6 C 0.000000 7 H 2.369087 0.000000 8 H 3.541763 3.079439 0.000000 9 H 2.656008 3.761875 2.280848 0.000000 10 H 3.388662 3.985256 4.127616 3.093562 0.000000 11 H 2.145357 3.135222 4.808723 3.831446 2.446934 12 H 1.082444 2.526617 4.341526 3.691154 4.274520 13 H 3.885538 4.318823 2.557662 1.810460 2.480368 14 H 3.549526 2.482128 1.816972 2.993241 3.138056 15 H 2.355753 1.817331 2.489775 3.228615 4.807377 16 H 1.085969 2.993035 3.220668 2.088330 3.831627 11 12 13 14 15 11 H 0.000000 12 H 2.480505 0.000000 13 H 4.274508 4.952693 0.000000 14 H 3.992729 4.322584 2.523261 0.000000 15 H 4.124671 2.553943 4.344824 3.079123 0.000000 16 H 3.093742 1.810360 3.690017 3.759385 2.279361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442536 0.689600 -0.255312 2 6 0 -1.442933 -0.693753 -0.253494 3 6 0 0.372716 -1.406014 0.507558 4 6 0 1.259491 -0.701682 -0.282131 5 6 0 1.257087 0.706305 -0.280958 6 6 0 0.365942 1.406204 0.508226 7 1 0 -1.289829 1.237435 -1.177749 8 1 0 -1.981231 -1.246127 0.506539 9 1 0 0.069013 -1.045527 1.485583 10 1 0 1.845050 -1.219434 -1.041386 11 1 0 1.842266 1.227496 -1.038089 12 1 0 0.249955 2.476572 0.396226 13 1 0 0.258347 -2.476112 0.392265 14 1 0 -1.290106 -1.244690 -1.173857 15 1 0 -1.984186 1.243641 0.501692 16 1 0 0.062123 1.042792 1.485444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4156236 3.9079045 2.4757281 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 144.2676536802 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\kz1015\Desktop\computational ts\EX1 PRODUCT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 0.000362 0.001314 0.011827 Ang= 1.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.112585044825 A.U. after 15 cycles NFock= 14 Conv=0.26D-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 -0.004634582 -0.008285358 0.002151100 2 6 -0.005619609 0.007787106 0.002164252 3 6 0.008658051 0.001281851 0.000689801 4 6 -0.003241771 -0.005592647 -0.003354712 5 6 -0.003582423 0.005275550 -0.003321639 6 6 0.008552400 -0.000510253 0.000821947 7 1 0.000414907 0.000031984 -0.000369226 8 1 0.000700787 0.000026084 0.000014295 9 1 -0.000528272 0.000015603 0.000418181 10 1 -0.000386687 0.000029317 0.000265614 11 1 -0.000362789 -0.000054492 0.000245866 12 1 -0.000155511 -0.000144049 0.000141356 13 1 -0.000229386 0.000181805 0.000217678 14 1 0.000399085 -0.000004638 -0.000399352 15 1 0.000639708 0.000061522 -0.000078042 16 1 -0.000623908 -0.000099386 0.000392883 ------------------------------------------------------------------- Cartesian Forces: Max 0.008658051 RMS 0.003064302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006356317 RMS 0.001228303 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07870 0.00185 0.00772 0.00892 0.01052 Eigenvalues --- 0.01290 0.01436 0.01515 0.01676 0.01941 Eigenvalues --- 0.02106 0.02337 0.02631 0.02846 0.03300 Eigenvalues --- 0.03393 0.04076 0.04716 0.05059 0.05514 Eigenvalues --- 0.05976 0.06235 0.06965 0.08122 0.09315 Eigenvalues --- 0.10749 0.10974 0.12137 0.21738 0.22619 Eigenvalues --- 0.24375 0.26076 0.26415 0.27096 0.27209 Eigenvalues --- 0.27312 0.27684 0.27893 0.39602 0.60497 Eigenvalues --- 0.61945 0.68118 Eigenvectors required to have negative eigenvalues: R2 R6 D44 D47 D31 1 0.54239 0.50707 -0.22588 -0.20752 0.19733 D32 A34 D6 D12 R13 1 0.18059 0.17824 -0.15397 0.14526 0.13573 RFO step: Lambda0=8.443983801D-04 Lambda=-2.32460426D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00746170 RMS(Int)= 0.00008411 Iteration 2 RMS(Cart)= 0.00006701 RMS(Int)= 0.00004563 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61416 0.00636 0.00000 -0.00385 -0.00385 2.61031 R2 3.94908 -0.00408 0.00000 0.04701 0.04702 3.99610 R3 2.04783 0.00025 0.00000 -0.00041 -0.00041 2.04742 R4 2.04702 0.00024 0.00000 -0.00054 -0.00054 2.04648 R5 4.39903 -0.00060 0.00000 0.00756 0.00753 4.40656 R6 3.95630 -0.00370 0.00000 0.04652 0.04655 4.00285 R7 2.04626 0.00053 0.00000 0.00001 0.00000 2.04626 R8 4.40518 -0.00093 0.00000 -0.00078 -0.00081 4.40436 R9 2.04750 0.00028 0.00000 -0.00033 -0.00033 2.04717 R10 2.60896 0.00563 0.00000 -0.00271 -0.00270 2.60626 R11 2.05165 0.00029 0.00000 -0.00046 -0.00037 2.05128 R12 2.04535 0.00014 0.00000 -0.00080 -0.00080 2.04455 R13 2.66071 -0.00263 0.00000 0.00585 0.00585 2.66656 R14 2.05921 0.00004 0.00000 0.00018 0.00018 2.05939 R15 2.60947 0.00559 0.00000 -0.00270 -0.00271 2.60676 R16 2.05913 0.00004 0.00000 0.00019 0.00019 2.05931 R17 2.04552 0.00011 0.00000 -0.00084 -0.00084 2.04469 R18 2.05218 0.00036 0.00000 -0.00066 -0.00062 2.05157 R19 4.31018 -0.00015 0.00000 -0.01906 -0.01908 4.29110 A1 1.92056 0.00000 0.00000 -0.00269 -0.00268 1.91788 A2 2.10215 0.00002 0.00000 0.00386 0.00374 2.10588 A3 2.10645 -0.00022 0.00000 0.00371 0.00363 2.11008 A4 1.72230 -0.00026 0.00000 -0.00202 -0.00196 1.72034 A5 1.58650 0.00007 0.00000 -0.01375 -0.01370 1.57281 A6 1.57280 0.00025 0.00000 -0.00836 -0.00835 1.56445 A7 1.98970 0.00007 0.00000 0.00310 0.00295 1.99265 A8 2.05867 0.00029 0.00000 -0.01460 -0.01463 2.04404 A9 1.29015 0.00025 0.00000 -0.00684 -0.00683 1.28331 A10 1.91818 -0.00002 0.00000 0.00028 0.00027 1.91845 A11 2.10736 -0.00036 0.00000 0.00311 0.00304 2.11039 A12 1.72308 -0.00021 0.00000 -0.00013 -0.00004 1.72304 A13 2.10287 0.00003 0.00000 0.00365 0.00355 2.10642 A14 1.57322 0.00042 0.00000 -0.01026 -0.01025 1.56297 A15 1.58427 0.00006 0.00000 -0.01460 -0.01454 1.56973 A16 1.98991 0.00016 0.00000 0.00365 0.00349 1.99339 A17 2.05498 0.00028 0.00000 -0.01441 -0.01447 2.04052 A18 1.74726 -0.00049 0.00000 -0.00351 -0.00353 1.74373 A19 1.77828 0.00011 0.00000 0.00548 0.00546 1.78375 A20 2.12416 -0.00032 0.00000 0.00201 0.00188 2.12604 A21 2.10753 0.00012 0.00000 0.00392 0.00389 2.11142 A22 1.97651 -0.00011 0.00000 0.00223 0.00215 1.97866 A23 2.10434 0.00009 0.00000 0.00354 0.00353 2.10787 A24 2.09590 0.00001 0.00000 0.00081 0.00080 2.09669 A25 2.06762 -0.00008 0.00000 -0.00285 -0.00286 2.06476 A26 2.10416 0.00015 0.00000 0.00361 0.00359 2.10774 A27 2.06783 -0.00012 0.00000 -0.00301 -0.00301 2.06482 A28 2.09584 -0.00002 0.00000 0.00084 0.00084 2.09668 A29 1.74758 -0.00045 0.00000 -0.00338 -0.00340 1.74418 A30 1.78089 0.00011 0.00000 0.00162 0.00162 1.78251 A31 2.10739 0.00002 0.00000 0.00369 0.00367 2.11106 A32 2.12376 -0.00051 0.00000 0.00145 0.00135 2.12511 A33 1.97582 0.00002 0.00000 0.00288 0.00279 1.97861 A34 1.40562 -0.00114 0.00000 0.02036 0.02042 1.42604 D1 -0.00354 -0.00004 0.00000 0.00072 0.00073 -0.00281 D2 1.78737 0.00030 0.00000 -0.01053 -0.01056 1.77682 D3 0.45501 0.00009 0.00000 0.00014 0.00007 0.45508 D4 -1.80618 -0.00011 0.00000 0.01717 0.01716 -1.78902 D5 1.80321 0.00006 0.00000 -0.01660 -0.01659 1.78663 D6 -2.68905 0.00040 0.00000 -0.02785 -0.02787 -2.71692 D7 2.26176 0.00019 0.00000 -0.01718 -0.01724 2.24452 D8 0.00057 -0.00002 0.00000 -0.00015 -0.00015 0.00042 D9 -1.79511 -0.00025 0.00000 0.01129 0.01134 -1.78377 D10 -0.00419 0.00009 0.00000 0.00004 0.00005 -0.00414 D11 -1.33656 -0.00012 0.00000 0.01071 0.01068 -1.32588 D12 2.68543 -0.00033 0.00000 0.02775 0.02777 2.71320 D13 -0.46175 -0.00012 0.00000 0.00223 0.00228 -0.45946 D14 1.32917 0.00022 0.00000 -0.00902 -0.00900 1.32017 D15 -0.00320 0.00001 0.00000 0.00165 0.00163 -0.00157 D16 -2.26439 -0.00019 0.00000 0.01868 0.01872 -2.24567 D17 0.91194 0.00018 0.00000 -0.00179 -0.00177 0.91017 D18 3.08812 0.00007 0.00000 0.00151 0.00150 3.08962 D19 -1.23543 0.00012 0.00000 0.00080 0.00082 -1.23461 D20 0.94076 0.00001 0.00000 0.00410 0.00409 0.94484 D21 3.05797 0.00005 0.00000 -0.00203 -0.00204 3.05593 D22 -1.04903 -0.00006 0.00000 0.00127 0.00123 -1.04780 D23 -0.90625 -0.00011 0.00000 0.00129 0.00125 -0.90499 D24 -3.08150 -0.00009 0.00000 -0.00361 -0.00360 -3.08510 D25 -3.05288 0.00010 0.00000 0.00228 0.00229 -3.05059 D26 1.05505 0.00012 0.00000 -0.00262 -0.00256 1.05249 D27 1.24032 -0.00006 0.00000 -0.00108 -0.00114 1.23918 D28 -0.93494 -0.00004 0.00000 -0.00598 -0.00599 -0.94093 D29 1.03784 0.00025 0.00000 0.00030 0.00035 1.03819 D30 -1.91367 0.00017 0.00000 -0.00861 -0.00857 -1.92225 D31 -0.60965 -0.00081 0.00000 0.02921 0.02920 -0.58045 D32 2.72202 -0.00089 0.00000 0.02030 0.02027 2.74229 D33 2.96576 0.00009 0.00000 0.00622 0.00623 2.97199 D34 0.01425 0.00001 0.00000 -0.00269 -0.00270 0.01155 D35 2.15542 0.00035 0.00000 -0.01755 -0.01753 2.13789 D36 -0.39441 -0.00021 0.00000 -0.00054 -0.00056 -0.39497 D37 -1.39023 -0.00042 0.00000 0.00425 0.00425 -1.38597 D38 -0.00215 0.00002 0.00000 0.00247 0.00247 0.00031 D39 -2.95649 -0.00007 0.00000 -0.00637 -0.00636 -2.96285 D40 2.95238 0.00011 0.00000 0.01161 0.01161 2.96399 D41 -0.00196 0.00002 0.00000 0.00278 0.00278 0.00083 D42 -1.03721 -0.00038 0.00000 -0.00427 -0.00430 -1.04151 D43 -2.96853 -0.00020 0.00000 -0.00542 -0.00542 -2.97395 D44 0.61040 0.00106 0.00000 -0.02800 -0.02801 0.58239 D45 1.91413 -0.00029 0.00000 0.00430 0.00428 1.91841 D46 -0.01719 -0.00012 0.00000 0.00315 0.00316 -0.01403 D47 -2.72145 0.00115 0.00000 -0.01943 -0.01942 -2.74087 Item Value Threshold Converged? Maximum Force 0.006356 0.000450 NO RMS Force 0.001228 0.000300 NO Maximum Displacement 0.029799 0.001800 NO RMS Displacement 0.007462 0.001200 NO Predicted change in Energy= 3.101574D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.480080 -0.640084 -0.237649 2 6 0 1.432366 0.740409 -0.238042 3 6 0 -0.440155 1.397997 0.502284 4 6 0 -1.284990 0.660007 -0.300050 5 6 0 -1.233830 -0.750147 -0.297844 6 6 0 -0.337847 -1.422448 0.507183 7 1 0 1.346026 -1.197776 -1.156818 8 1 0 1.929554 1.314494 0.533813 9 1 0 -0.118500 1.040964 1.475606 10 1 0 -1.882327 1.154161 -1.065963 11 1 0 -1.793027 -1.288694 -1.062569 12 1 0 -0.186552 -2.488648 0.402034 13 1 0 -0.365052 2.471742 0.392735 14 1 0 1.259815 1.287418 -1.157054 15 1 0 2.019036 -1.177690 0.532602 16 1 0 -0.045280 -1.039944 1.480174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381317 0.000000 3 C 2.896304 2.118216 0.000000 4 C 3.056100 2.719253 1.379172 0.000000 5 C 2.716808 3.055149 2.425830 1.411084 0.000000 6 C 2.114646 2.892570 2.822305 2.425969 1.379436 7 H 1.083450 2.146663 3.561053 3.332815 2.755697 8 H 2.148849 1.082834 2.371390 3.384816 3.867997 9 H 2.883856 2.330689 1.085491 2.158421 2.756296 10 H 3.900154 3.441487 2.144461 1.089781 2.153357 11 H 3.437211 3.898751 3.390772 2.153363 1.089742 12 H 2.569833 3.668433 3.896200 3.407861 2.146859 13 H 3.672241 2.574122 1.081928 2.146770 3.407675 14 H 2.146878 1.083317 2.378135 2.757559 3.332893 15 H 1.082950 2.148762 3.561279 3.871309 3.384313 16 H 2.331851 2.881902 2.656267 2.756068 2.158236 6 7 8 9 10 6 C 0.000000 7 H 2.377983 0.000000 8 H 3.554246 3.083867 0.000000 9 H 2.656004 3.753193 2.270754 0.000000 10 H 3.391036 3.995263 4.137080 3.095718 0.000000 11 H 2.144658 3.141783 4.814835 3.830624 2.444489 12 H 1.082002 2.538732 4.354211 3.689899 4.277935 13 H 3.895967 4.335235 2.573780 1.811221 2.483132 14 H 3.558873 2.486689 1.818877 2.981844 3.146285 15 H 2.369694 1.818650 2.493790 3.221917 4.818047 16 H 1.085642 2.985695 3.215423 2.082201 3.830359 11 12 13 14 15 11 H 0.000000 12 H 2.483085 0.000000 13 H 4.277605 4.963609 0.000000 14 H 3.995638 4.333752 2.538633 0.000000 15 H 4.133850 2.569100 4.361398 3.083523 0.000000 16 H 3.095487 1.811378 3.690083 3.751647 2.275581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.464482 0.675445 -0.254360 2 6 0 -1.450301 -0.705799 -0.253198 3 6 0 0.397381 -1.407892 0.508366 4 6 0 1.268727 -0.691437 -0.285084 5 6 0 1.251801 0.719545 -0.284495 6 6 0 0.363537 1.414210 0.510033 7 1 0 -1.306747 1.228788 -1.172398 8 1 0 -1.969806 -1.266865 0.513515 9 1 0 0.073721 -1.042172 1.477791 10 1 0 1.862342 -1.200719 -1.043949 11 1 0 1.832351 1.243587 -1.043362 12 1 0 0.239350 2.483660 0.402417 13 1 0 0.297447 -2.479608 0.398788 14 1 0 -1.280906 -1.257765 -1.169830 15 1 0 -1.998731 1.226753 0.509458 16 1 0 0.051003 1.039904 1.479999 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3978583 3.8637987 2.4535449 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 144.0314322571 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\kz1015\Desktop\computational ts\EX1 PRODUCT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000121 -0.001358 -0.004756 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.112859660705 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000576855 0.000313352 -0.000243266 2 6 0.000524841 -0.000236894 -0.000243452 3 6 -0.000437993 0.000056477 0.000246566 4 6 -0.000003688 0.000569627 -0.000006533 5 6 0.000050785 -0.000607562 0.000041035 6 6 -0.000533588 -0.000091237 0.000214479 7 1 -0.000084406 0.000012094 0.000059615 8 1 -0.000066760 -0.000003376 -0.000025636 9 1 -0.000042819 0.000002147 0.000028999 10 1 0.000031692 0.000010779 -0.000030683 11 1 0.000014355 -0.000012639 -0.000015738 12 1 0.000075907 0.000050166 -0.000029721 13 1 0.000078056 -0.000042126 -0.000030741 14 1 -0.000073944 -0.000011186 0.000049865 15 1 -0.000144825 0.000001194 0.000021181 16 1 0.000035531 -0.000010817 -0.000035969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607562 RMS 0.000216276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509107 RMS 0.000080929 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 --- -0.08674 0.00186 0.00795 0.00934 0.01053 Eigenvalues --- 0.01321 0.01461 0.01525 0.01698 0.01937 Eigenvalues --- 0.02109 0.02408 0.02634 0.02893 0.03388 Eigenvalues --- 0.03441 0.04106 0.04673 0.05061 0.05523 Eigenvalues --- 0.05980 0.06207 0.06972 0.08137 0.09285 Eigenvalues --- 0.10751 0.10976 0.12139 0.21761 0.22635 Eigenvalues --- 0.24383 0.26076 0.26416 0.27099 0.27208 Eigenvalues --- 0.27311 0.27684 0.27892 0.39525 0.60500 Eigenvalues --- 0.61941 0.67935 Eigenvectors required to have negative eigenvalues: R2 R6 D44 D47 D31 1 0.54692 0.50746 -0.22208 -0.20697 0.19276 A34 D32 D6 R13 D12 1 0.18059 0.17832 -0.15189 0.14531 0.14265 RFO step: Lambda0=4.128648828D-06 Lambda=-3.14562446D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00155281 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61031 -0.00016 0.00000 0.00086 0.00086 2.61117 R2 3.99610 0.00036 0.00000 -0.00162 -0.00162 3.99449 R3 2.04742 -0.00005 0.00000 -0.00015 -0.00015 2.04728 R4 2.04648 -0.00006 0.00000 -0.00022 -0.00022 2.04626 R5 4.40656 0.00006 0.00000 0.00078 0.00078 4.40734 R6 4.00285 0.00029 0.00000 -0.00487 -0.00487 3.99798 R7 2.04626 -0.00007 0.00000 -0.00014 -0.00014 2.04612 R8 4.40436 0.00012 0.00000 0.00384 0.00384 4.40821 R9 2.04717 -0.00004 0.00000 -0.00005 -0.00005 2.04712 R10 2.60626 -0.00004 0.00000 0.00097 0.00097 2.60723 R11 2.05128 -0.00002 0.00000 0.00009 0.00009 2.05137 R12 2.04455 -0.00003 0.00000 -0.00008 -0.00008 2.04447 R13 2.66656 0.00051 0.00000 0.00018 0.00018 2.66674 R14 2.05939 0.00001 0.00000 -0.00020 -0.00020 2.05918 R15 2.60676 -0.00011 0.00000 0.00074 0.00074 2.60750 R16 2.05931 0.00001 0.00000 -0.00018 -0.00018 2.05914 R17 2.04469 -0.00004 0.00000 -0.00012 -0.00012 2.04457 R18 2.05157 -0.00004 0.00000 -0.00007 -0.00007 2.05150 R19 4.29110 0.00004 0.00000 0.00594 0.00594 4.29704 A1 1.91788 0.00002 0.00000 0.00007 0.00007 1.91796 A2 2.10588 0.00002 0.00000 -0.00026 -0.00026 2.10562 A3 2.11008 0.00000 0.00000 -0.00002 -0.00002 2.11007 A4 1.72034 0.00002 0.00000 0.00037 0.00037 1.72072 A5 1.57281 -0.00003 0.00000 -0.00027 -0.00026 1.57254 A6 1.56445 -0.00005 0.00000 -0.00053 -0.00053 1.56392 A7 1.99265 0.00000 0.00000 0.00061 0.00061 1.99326 A8 2.04404 -0.00005 0.00000 -0.00037 -0.00037 2.04367 A9 1.28331 -0.00004 0.00000 -0.00078 -0.00078 1.28253 A10 1.91845 0.00001 0.00000 -0.00066 -0.00066 1.91779 A11 2.11039 0.00001 0.00000 -0.00014 -0.00014 2.11025 A12 1.72304 0.00001 0.00000 -0.00169 -0.00168 1.72135 A13 2.10642 0.00002 0.00000 -0.00048 -0.00048 2.10594 A14 1.56297 -0.00005 0.00000 0.00005 0.00005 1.56302 A15 1.56973 -0.00001 0.00000 0.00192 0.00192 1.57165 A16 1.99339 -0.00001 0.00000 0.00015 0.00015 1.99354 A17 2.04052 -0.00003 0.00000 0.00192 0.00192 2.04244 A18 1.74373 0.00005 0.00000 0.00007 0.00007 1.74380 A19 1.78375 -0.00005 0.00000 -0.00274 -0.00274 1.78101 A20 2.12604 0.00003 0.00000 -0.00063 -0.00063 2.12541 A21 2.11142 -0.00001 0.00000 -0.00003 -0.00003 2.11138 A22 1.97866 0.00001 0.00000 0.00005 0.00005 1.97871 A23 2.10787 -0.00005 0.00000 -0.00102 -0.00102 2.10685 A24 2.09669 0.00001 0.00000 0.00023 0.00023 2.09692 A25 2.06476 0.00004 0.00000 0.00063 0.00063 2.06538 A26 2.10774 -0.00007 0.00000 -0.00105 -0.00105 2.10669 A27 2.06482 0.00005 0.00000 0.00065 0.00065 2.06547 A28 2.09668 0.00002 0.00000 0.00027 0.00027 2.09695 A29 1.74418 0.00005 0.00000 0.00021 0.00021 1.74439 A30 1.78251 -0.00005 0.00000 -0.00123 -0.00123 1.78128 A31 2.11106 -0.00001 0.00000 0.00007 0.00007 2.11113 A32 2.12511 0.00005 0.00000 -0.00010 -0.00010 2.12501 A33 1.97861 0.00000 0.00000 -0.00004 -0.00004 1.97857 A34 1.42604 0.00006 0.00000 -0.00496 -0.00495 1.42109 D1 -0.00281 0.00001 0.00000 0.00192 0.00192 -0.00089 D2 1.77682 -0.00004 0.00000 0.00145 0.00145 1.77827 D3 0.45508 -0.00001 0.00000 0.00096 0.00096 0.45603 D4 -1.78902 0.00001 0.00000 0.00019 0.00019 -1.78884 D5 1.78663 0.00000 0.00000 0.00151 0.00151 1.78814 D6 -2.71692 -0.00006 0.00000 0.00104 0.00104 -2.71588 D7 2.24452 -0.00003 0.00000 0.00054 0.00054 2.24506 D8 0.00042 0.00000 0.00000 -0.00023 -0.00023 0.00019 D9 -1.78377 0.00006 0.00000 0.00255 0.00255 -1.78122 D10 -0.00414 0.00001 0.00000 0.00208 0.00208 -0.00206 D11 -1.32588 0.00004 0.00000 0.00158 0.00158 -1.32430 D12 2.71320 0.00006 0.00000 0.00081 0.00081 2.71402 D13 -0.45946 0.00003 0.00000 0.00185 0.00185 -0.45761 D14 1.32017 -0.00002 0.00000 0.00138 0.00138 1.32156 D15 -0.00157 0.00000 0.00000 0.00089 0.00089 -0.00068 D16 -2.24567 0.00003 0.00000 0.00012 0.00012 -2.24555 D17 0.91017 0.00004 0.00000 -0.00052 -0.00052 0.90965 D18 3.08962 0.00003 0.00000 -0.00082 -0.00082 3.08880 D19 -1.23461 0.00002 0.00000 -0.00014 -0.00014 -1.23475 D20 0.94484 0.00002 0.00000 -0.00044 -0.00044 0.94441 D21 3.05593 0.00002 0.00000 -0.00075 -0.00075 3.05518 D22 -1.04780 0.00001 0.00000 -0.00105 -0.00105 -1.04885 D23 -0.90499 -0.00004 0.00000 -0.00310 -0.00310 -0.90809 D24 -3.08510 -0.00002 0.00000 -0.00210 -0.00210 -3.08720 D25 -3.05059 -0.00003 0.00000 -0.00282 -0.00282 -3.05340 D26 1.05249 -0.00001 0.00000 -0.00182 -0.00182 1.05067 D27 1.23918 -0.00002 0.00000 -0.00295 -0.00295 1.23623 D28 -0.94093 -0.00001 0.00000 -0.00195 -0.00195 -0.94288 D29 1.03819 0.00000 0.00000 0.00227 0.00227 1.04046 D30 -1.92225 0.00001 0.00000 0.00329 0.00330 -1.91895 D31 -0.58045 0.00004 0.00000 -0.00286 -0.00286 -0.58331 D32 2.74229 0.00006 0.00000 -0.00183 -0.00183 2.74046 D33 2.97199 -0.00004 0.00000 -0.00108 -0.00108 2.97091 D34 0.01155 -0.00002 0.00000 -0.00005 -0.00005 0.01150 D35 2.13789 -0.00001 0.00000 0.00330 0.00330 2.14119 D36 -0.39497 0.00002 0.00000 -0.00054 -0.00054 -0.39551 D37 -1.38597 0.00006 0.00000 0.00164 0.00164 -1.38433 D38 0.00031 -0.00001 0.00000 -0.00087 -0.00087 -0.00056 D39 -2.96285 0.00001 0.00000 -0.00010 -0.00010 -2.96296 D40 2.96399 -0.00003 0.00000 -0.00192 -0.00191 2.96208 D41 0.00083 0.00000 0.00000 -0.00115 -0.00115 -0.00032 D42 -1.04151 0.00004 0.00000 0.00058 0.00058 -1.04093 D43 -2.97395 0.00007 0.00000 0.00193 0.00193 -2.97202 D44 0.58239 -0.00007 0.00000 0.00213 0.00213 0.58452 D45 1.91841 0.00002 0.00000 -0.00016 -0.00016 1.91825 D46 -0.01403 0.00005 0.00000 0.00118 0.00118 -0.01284 D47 -2.74087 -0.00010 0.00000 0.00138 0.00138 -2.73949 Item Value Threshold Converged? Maximum Force 0.000509 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.006920 0.001800 NO RMS Displacement 0.001553 0.001200 NO Predicted change in Energy= 4.915686D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479373 -0.639656 -0.237380 2 6 0 1.430998 0.741266 -0.238913 3 6 0 -0.438729 1.396498 0.503190 4 6 0 -1.284517 0.659965 -0.300363 5 6 0 -1.234230 -0.750317 -0.298158 6 6 0 -0.337603 -1.422093 0.507267 7 1 0 1.345430 -1.197892 -1.156144 8 1 0 1.928839 1.316083 0.531869 9 1 0 -0.120456 1.038921 1.477476 10 1 0 -1.880141 1.155089 -1.066830 11 1 0 -1.793190 -1.289078 -1.062769 12 1 0 -0.184845 -2.487977 0.401703 13 1 0 -0.361390 2.470052 0.393753 14 1 0 1.258249 1.286975 -1.158630 15 1 0 2.017834 -1.176324 0.533710 16 1 0 -0.046306 -1.039752 1.480662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381769 0.000000 3 C 2.893697 2.115638 0.000000 4 C 3.054844 2.717427 1.379687 0.000000 5 C 2.716539 3.054795 2.425654 1.411180 0.000000 6 C 2.113791 2.892206 2.820408 2.425670 1.379830 7 H 1.083372 2.146850 3.559139 3.331758 2.755197 8 H 2.149111 1.082759 2.369107 3.383601 3.868328 9 H 2.884060 2.332724 1.085538 2.158554 2.755855 10 H 3.898132 3.438072 2.144973 1.089673 2.153748 11 H 3.436959 3.898259 3.391035 2.153783 1.089647 12 H 2.567945 3.667335 3.894086 3.407596 2.147202 13 H 3.668382 2.569363 1.081885 2.147179 3.407546 14 H 2.146975 1.083291 2.377682 2.755979 3.332180 15 H 1.082836 2.149063 3.557394 3.869517 3.383697 16 H 2.332262 2.882948 2.654197 2.755767 2.158503 6 7 8 9 10 6 C 0.000000 7 H 2.376931 0.000000 8 H 3.554571 3.083800 0.000000 9 H 2.654250 3.753412 2.273895 0.000000 10 H 3.391028 3.993596 4.134015 3.095719 0.000000 11 H 2.145097 3.141333 4.814898 3.830205 2.445717 12 H 1.081937 2.536326 4.353789 3.687878 4.278148 13 H 3.893873 4.332347 2.568242 1.811254 2.483754 14 H 3.558230 2.486397 1.818880 2.985199 3.142500 15 H 2.368372 1.818845 2.493997 3.220293 4.815748 16 H 1.085605 2.985747 3.217354 2.079997 3.830143 11 12 13 14 15 11 H 0.000000 12 H 2.483709 0.000000 13 H 4.278151 4.961178 0.000000 14 H 3.994561 4.332138 2.536295 0.000000 15 H 4.133445 2.567033 4.356186 3.083639 0.000000 16 H 3.095612 1.811271 3.687733 3.752517 2.275093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458935 0.685441 -0.254221 2 6 0 -1.454008 -0.696320 -0.253959 3 6 0 0.385823 -1.409085 0.509529 4 6 0 1.263236 -0.700523 -0.285218 5 6 0 1.257314 0.710644 -0.284856 6 6 0 0.373370 1.411295 0.509916 7 1 0 -1.297299 1.238031 -1.171942 8 1 0 -1.978216 -1.254228 0.511750 9 1 0 0.068151 -1.040449 1.479883 10 1 0 1.851468 -1.215097 -1.044549 11 1 0 1.841405 1.230599 -1.043681 12 1 0 0.255399 2.481322 0.401686 13 1 0 0.275973 -2.479813 0.400214 14 1 0 -1.288303 -1.248349 -1.171196 15 1 0 -1.988781 1.239746 0.510333 16 1 0 0.059395 1.039529 1.480352 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992910 3.8661913 2.4556965 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 144.0482175805 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\kz1015\Desktop\computational ts\EX1 PRODUCT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000125 0.000072 0.003570 Ang= 0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.112860325456 A.U. after 13 cycles NFock= 12 Conv=0.29D-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 0.000044904 0.000065440 -0.000027688 2 6 -0.000015400 -0.000070808 0.000018112 3 6 0.000007200 -0.000003248 -0.000023187 4 6 0.000005208 -0.000023854 0.000006770 5 6 0.000044524 0.000010601 0.000025867 6 6 -0.000091852 0.000003751 0.000006660 7 1 0.000018952 0.000005884 0.000004064 8 1 0.000049676 0.000001456 -0.000023422 9 1 -0.000027265 0.000004406 0.000012095 10 1 -0.000004298 0.000002096 0.000005569 11 1 0.000000093 -0.000002914 0.000002957 12 1 -0.000003712 0.000003146 -0.000006375 13 1 -0.000027871 0.000010011 0.000007964 14 1 0.000004472 -0.000001828 0.000000992 15 1 0.000004070 0.000005750 -0.000009583 16 1 -0.000008699 -0.000009887 -0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091852 RMS 0.000025372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054847 RMS 0.000011786 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 --- -0.08529 0.00108 0.00808 0.00924 0.01000 Eigenvalues --- 0.01338 0.01445 0.01556 0.01697 0.01960 Eigenvalues --- 0.02115 0.02436 0.02639 0.02882 0.03365 Eigenvalues --- 0.03499 0.04133 0.04605 0.05056 0.05519 Eigenvalues --- 0.05979 0.06159 0.06935 0.08139 0.09218 Eigenvalues --- 0.10748 0.10974 0.12137 0.21757 0.22633 Eigenvalues --- 0.24384 0.26076 0.26418 0.27099 0.27209 Eigenvalues --- 0.27310 0.27684 0.27891 0.39588 0.60503 Eigenvalues --- 0.61939 0.67989 Eigenvectors required to have negative eigenvalues: R2 R6 D44 D47 D31 1 0.54944 0.50561 -0.21931 -0.20537 0.19011 D32 A34 D6 R13 D12 1 0.17733 0.17544 -0.15381 0.14743 0.14551 RFO step: Lambda0=2.440578539D-08 Lambda=-2.56441704D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080178 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61117 -0.00005 0.00000 0.00001 0.00001 2.61117 R2 3.99449 0.00005 0.00000 0.00122 0.00122 3.99571 R3 2.04728 -0.00001 0.00000 -0.00006 -0.00006 2.04721 R4 2.04626 -0.00001 0.00000 -0.00006 -0.00006 2.04621 R5 4.40734 0.00002 0.00000 0.00054 0.00054 4.40788 R6 3.99798 0.00002 0.00000 -0.00112 -0.00112 3.99686 R7 2.04612 0.00000 0.00000 0.00005 0.00005 2.04617 R8 4.40821 0.00001 0.00000 -0.00036 -0.00036 4.40785 R9 2.04712 0.00000 0.00000 0.00004 0.00004 2.04717 R10 2.60723 -0.00001 0.00000 0.00011 0.00011 2.60734 R11 2.05137 0.00000 0.00000 0.00000 0.00000 2.05137 R12 2.04447 0.00001 0.00000 0.00005 0.00005 2.04452 R13 2.66674 -0.00003 0.00000 -0.00016 -0.00016 2.66658 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.60750 -0.00005 0.00000 -0.00003 -0.00003 2.60747 R16 2.05914 0.00000 0.00000 0.00004 0.00004 2.05917 R17 2.04457 0.00000 0.00000 -0.00001 -0.00001 2.04455 R18 2.05150 -0.00001 0.00000 -0.00008 -0.00008 2.05142 R19 4.29704 0.00002 0.00000 0.00189 0.00189 4.29893 A1 1.91796 -0.00001 0.00000 -0.00001 -0.00001 1.91794 A2 2.10562 0.00000 0.00000 0.00009 0.00009 2.10571 A3 2.11007 0.00000 0.00000 -0.00001 -0.00001 2.11006 A4 1.72072 0.00000 0.00000 0.00070 0.00070 1.72142 A5 1.57254 0.00001 0.00000 -0.00063 -0.00063 1.57191 A6 1.56392 0.00001 0.00000 0.00036 0.00036 1.56428 A7 1.99326 0.00000 0.00000 0.00004 0.00004 1.99330 A8 2.04367 0.00000 0.00000 -0.00088 -0.00088 2.04279 A9 1.28253 0.00000 0.00000 -0.00020 -0.00020 1.28233 A10 1.91779 0.00000 0.00000 0.00006 0.00006 1.91785 A11 2.11025 0.00000 0.00000 -0.00002 -0.00002 2.11024 A12 1.72135 0.00001 0.00000 -0.00053 -0.00053 1.72083 A13 2.10594 -0.00001 0.00000 -0.00020 -0.00020 2.10574 A14 1.56302 0.00001 0.00000 0.00055 0.00055 1.56357 A15 1.57165 0.00000 0.00000 0.00044 0.00044 1.57209 A16 1.99354 0.00000 0.00000 -0.00021 -0.00021 1.99334 A17 2.04244 0.00000 0.00000 0.00064 0.00064 2.04308 A18 1.74380 0.00000 0.00000 0.00010 0.00010 1.74390 A19 1.78101 0.00001 0.00000 0.00053 0.00053 1.78154 A20 2.12541 0.00000 0.00000 -0.00010 -0.00010 2.12531 A21 2.11138 0.00000 0.00000 -0.00017 -0.00017 2.11121 A22 1.97871 0.00000 0.00000 -0.00010 -0.00010 1.97861 A23 2.10685 0.00000 0.00000 -0.00002 -0.00002 2.10683 A24 2.09692 0.00000 0.00000 -0.00006 -0.00006 2.09686 A25 2.06538 0.00000 0.00000 0.00007 0.00007 2.06545 A26 2.10669 0.00001 0.00000 0.00018 0.00018 2.10687 A27 2.06547 0.00000 0.00000 -0.00003 -0.00003 2.06544 A28 2.09695 -0.00001 0.00000 -0.00012 -0.00012 2.09683 A29 1.74439 0.00000 0.00000 -0.00010 -0.00010 1.74428 A30 1.78128 0.00000 0.00000 0.00000 0.00000 1.78127 A31 2.11113 0.00000 0.00000 -0.00006 -0.00006 2.11107 A32 2.12501 0.00001 0.00000 0.00015 0.00015 2.12517 A33 1.97857 0.00000 0.00000 0.00006 0.00006 1.97863 A34 1.42109 0.00001 0.00000 -0.00085 -0.00085 1.42024 D1 -0.00089 0.00000 0.00000 0.00167 0.00167 0.00078 D2 1.77827 0.00001 0.00000 0.00240 0.00240 1.78067 D3 0.45603 0.00000 0.00000 0.00143 0.00143 0.45746 D4 -1.78884 0.00000 0.00000 0.00117 0.00117 -1.78767 D5 1.78814 0.00000 0.00000 0.00090 0.00090 1.78904 D6 -2.71588 0.00002 0.00000 0.00163 0.00163 -2.71425 D7 2.24506 0.00000 0.00000 0.00066 0.00066 2.24573 D8 0.00019 0.00000 0.00000 0.00040 0.00040 0.00059 D9 -1.78122 -0.00001 0.00000 0.00123 0.00123 -1.78000 D10 -0.00206 0.00001 0.00000 0.00196 0.00196 -0.00010 D11 -1.32430 0.00000 0.00000 0.00099 0.00099 -1.32331 D12 2.71402 -0.00001 0.00000 0.00073 0.00073 2.71475 D13 -0.45761 0.00000 0.00000 0.00140 0.00141 -0.45620 D14 1.32156 0.00001 0.00000 0.00213 0.00214 1.32369 D15 -0.00068 0.00000 0.00000 0.00117 0.00117 0.00048 D16 -2.24555 0.00000 0.00000 0.00091 0.00091 -2.24465 D17 0.90965 0.00000 0.00000 -0.00152 -0.00152 0.90812 D18 3.08880 -0.00001 0.00000 -0.00163 -0.00163 3.08718 D19 -1.23475 0.00000 0.00000 -0.00134 -0.00134 -1.23609 D20 0.94441 0.00000 0.00000 -0.00144 -0.00144 0.94296 D21 3.05518 0.00000 0.00000 -0.00138 -0.00138 3.05379 D22 -1.04885 0.00000 0.00000 -0.00149 -0.00149 -1.05033 D23 -0.90809 0.00001 0.00000 -0.00131 -0.00131 -0.90940 D24 -3.08720 0.00001 0.00000 -0.00136 -0.00136 -3.08856 D25 -3.05340 0.00000 0.00000 -0.00154 -0.00154 -3.05495 D26 1.05067 0.00000 0.00000 -0.00159 -0.00159 1.04909 D27 1.23623 0.00000 0.00000 -0.00133 -0.00133 1.23490 D28 -0.94288 0.00000 0.00000 -0.00138 -0.00138 -0.94425 D29 1.04046 0.00000 0.00000 -0.00003 -0.00003 1.04044 D30 -1.91895 -0.00001 0.00000 0.00004 0.00004 -1.91891 D31 -0.58331 0.00000 0.00000 -0.00048 -0.00048 -0.58379 D32 2.74046 0.00000 0.00000 -0.00041 -0.00041 2.74005 D33 2.97091 0.00001 0.00000 0.00063 0.00063 2.97154 D34 0.01150 0.00001 0.00000 0.00070 0.00070 0.01220 D35 2.14119 0.00000 0.00000 0.00070 0.00070 2.14189 D36 -0.39551 0.00000 0.00000 -0.00038 -0.00038 -0.39589 D37 -1.38433 -0.00002 0.00000 -0.00035 -0.00035 -1.38468 D38 -0.00056 0.00000 0.00000 0.00080 0.00080 0.00024 D39 -2.96296 0.00000 0.00000 0.00068 0.00068 -2.96227 D40 2.96208 0.00001 0.00000 0.00073 0.00073 2.96280 D41 -0.00032 0.00000 0.00000 0.00060 0.00060 0.00029 D42 -1.04093 0.00000 0.00000 0.00012 0.00012 -1.04080 D43 -2.97202 0.00000 0.00000 0.00022 0.00022 -2.97180 D44 0.58452 -0.00001 0.00000 -0.00024 -0.00024 0.58429 D45 1.91825 0.00001 0.00000 0.00026 0.00026 1.91851 D46 -0.01284 0.00000 0.00000 0.00036 0.00036 -0.01249 D47 -2.73949 0.00000 0.00000 -0.00010 -0.00010 -2.73959 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003077 0.001800 NO RMS Displacement 0.000802 0.001200 YES Predicted change in Energy=-1.160196D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479746 -0.639456 -0.236721 2 6 0 1.430681 0.741443 -0.239353 3 6 0 -0.438268 1.396298 0.503350 4 6 0 -1.284478 0.660062 -0.300134 5 6 0 -1.234278 -0.750137 -0.298397 6 6 0 -0.338101 -1.422450 0.507053 7 1 0 1.346254 -1.198548 -1.154991 8 1 0 1.929377 1.317159 0.530240 9 1 0 -0.120029 1.038477 1.477559 10 1 0 -1.880308 1.155534 -1.066215 11 1 0 -1.793084 -1.288582 -1.063372 12 1 0 -0.185395 -2.488273 0.400868 13 1 0 -0.361452 2.469974 0.394486 14 1 0 1.257430 1.286147 -1.159599 15 1 0 2.018079 -1.175231 0.535036 16 1 0 -0.046857 -1.040656 1.480632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381773 0.000000 3 C 2.893230 2.115045 0.000000 4 C 3.055111 2.717059 1.379747 0.000000 5 C 2.716980 3.054555 2.425616 1.411093 0.000000 6 C 2.114438 2.892775 2.820529 2.425703 1.379814 7 H 1.083339 2.146878 3.559191 3.332561 2.755716 8 H 2.149125 1.082784 2.369121 3.383810 3.868988 9 H 2.883313 2.332534 1.085539 2.158548 2.755850 10 H 3.898719 3.437705 2.144989 1.089673 2.153713 11 H 3.437460 3.897777 3.390977 2.153700 1.089667 12 H 2.568528 3.667785 3.894141 3.407550 2.147147 13 H 3.668377 2.569302 1.081912 2.147152 3.407496 14 H 2.146875 1.083314 2.377588 2.755351 3.331175 15 H 1.082805 2.149036 3.556320 3.869457 3.384249 16 H 2.332548 2.883980 2.654624 2.755952 2.158545 6 7 8 9 10 6 C 0.000000 7 H 2.376884 0.000000 8 H 3.556326 3.083637 0.000000 9 H 2.654354 3.752943 2.274894 0.000000 10 H 3.391102 3.995032 4.133823 3.095653 0.000000 11 H 2.145025 3.141965 4.815206 3.830228 2.445674 12 H 1.081930 2.535751 4.355492 3.688021 4.278129 13 H 3.894121 4.333035 2.568134 1.811220 2.483611 14 H 3.558081 2.486286 1.818800 2.985521 3.141843 15 H 2.369280 1.818814 2.493973 3.218751 4.816004 16 H 1.085562 2.985330 3.219943 2.080422 3.830303 11 12 13 14 15 11 H 0.000000 12 H 2.483530 0.000000 13 H 4.278045 4.961376 0.000000 14 H 3.993009 4.331633 2.537205 0.000000 15 H 4.134335 2.568536 4.355393 3.083627 0.000000 16 H 3.095599 1.811264 3.688253 3.753131 2.275131 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458109 0.687800 -0.253678 2 6 0 -1.454900 -0.693969 -0.254403 3 6 0 0.382886 -1.409494 0.509785 4 6 0 1.261973 -0.702841 -0.284916 5 6 0 1.258612 0.708248 -0.285127 6 6 0 0.376340 1.411028 0.509596 7 1 0 -1.295907 1.240909 -1.170948 8 1 0 -1.980979 -1.251771 0.510135 9 1 0 0.065873 -1.039988 1.480023 10 1 0 1.849515 -1.218855 -1.043803 11 1 0 1.843474 1.226811 -1.044339 12 1 0 0.260302 2.481187 0.400662 13 1 0 0.271675 -2.480176 0.401125 14 1 0 -1.289595 -1.245369 -1.172119 15 1 0 -1.986916 1.242194 0.511488 16 1 0 0.061753 1.040430 1.480234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992224 3.8660699 2.4555685 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 144.0468140484 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\kz1015\Desktop\computational ts\EX1 PRODUCT3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000056 0.000002 0.000887 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895158. 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) = 0.112860216355 A.U. after 10 cycles NFock= 9 Conv=0.96D-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 0.000005804 0.000040836 -0.000015013 2 6 0.000001080 -0.000030592 -0.000000217 3 6 -0.000007691 -0.000005118 -0.000004658 4 6 0.000019455 0.000023561 0.000002584 5 6 0.000032748 -0.000045343 0.000021511 6 6 -0.000043858 0.000014070 -0.000013865 7 1 0.000007614 0.000001268 -0.000000739 8 1 0.000012307 -0.000003216 -0.000005214 9 1 -0.000017585 0.000001809 0.000015721 10 1 -0.000002218 0.000001222 0.000002102 11 1 -0.000004721 -0.000002491 0.000004685 12 1 0.000000701 0.000002878 0.000000045 13 1 -0.000000603 -0.000000826 -0.000004808 14 1 0.000004074 0.000004666 -0.000001244 15 1 -0.000001100 -0.000002009 -0.000003697 16 1 -0.000006007 -0.000000716 0.000002806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045343 RMS 0.000015015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046742 RMS 0.000006908 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 --- -0.08714 0.00173 0.00812 0.00908 0.00978 Eigenvalues --- 0.01344 0.01439 0.01568 0.01708 0.01946 Eigenvalues --- 0.02118 0.02433 0.02638 0.02896 0.03350 Eigenvalues --- 0.03527 0.04140 0.04565 0.05053 0.05515 Eigenvalues --- 0.05979 0.06131 0.06917 0.08136 0.09181 Eigenvalues --- 0.10752 0.10974 0.12136 0.21757 0.22634 Eigenvalues --- 0.24383 0.26076 0.26419 0.27099 0.27209 Eigenvalues --- 0.27311 0.27684 0.27892 0.39688 0.60500 Eigenvalues --- 0.61942 0.67955 Eigenvectors required to have negative eigenvalues: R2 R6 D44 D47 D31 1 0.55953 0.50400 -0.21863 -0.20408 0.18644 A34 D32 R13 D6 D12 1 0.17532 0.17384 0.14616 -0.14588 0.14401 RFO step: Lambda0=4.292410254D-09 Lambda=-4.47214942D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019069 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61117 -0.00003 0.00000 -0.00001 -0.00001 2.61116 R2 3.99571 0.00002 0.00000 0.00039 0.00039 3.99610 R3 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R4 2.04621 0.00000 0.00000 -0.00001 -0.00001 2.04620 R5 4.40788 0.00001 0.00000 0.00028 0.00028 4.40816 R6 3.99686 0.00000 0.00000 -0.00047 -0.00047 3.99638 R7 2.04617 0.00000 0.00000 0.00002 0.00002 2.04618 R8 4.40785 0.00001 0.00000 0.00027 0.00027 4.40812 R9 2.04717 0.00000 0.00000 0.00002 0.00002 2.04719 R10 2.60734 -0.00002 0.00000 0.00003 0.00003 2.60738 R11 2.05137 0.00000 0.00000 0.00003 0.00003 2.05140 R12 2.04452 0.00000 0.00000 0.00001 0.00001 2.04452 R13 2.66658 0.00002 0.00000 0.00002 0.00002 2.66660 R14 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R15 2.60747 -0.00005 0.00000 -0.00006 -0.00006 2.60741 R16 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R17 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R18 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R19 4.29893 0.00001 0.00000 0.00051 0.00051 4.29944 A1 1.91794 0.00000 0.00000 0.00002 0.00002 1.91796 A2 2.10571 0.00000 0.00000 0.00002 0.00002 2.10573 A3 2.11006 0.00000 0.00000 0.00005 0.00005 2.11011 A4 1.72142 0.00000 0.00000 -0.00009 -0.00009 1.72133 A5 1.57191 0.00000 0.00000 0.00011 0.00011 1.57202 A6 1.56428 0.00000 0.00000 -0.00028 -0.00028 1.56400 A7 1.99330 0.00000 0.00000 -0.00001 -0.00001 1.99329 A8 2.04279 0.00000 0.00000 0.00010 0.00010 2.04289 A9 1.28233 0.00000 0.00000 -0.00015 -0.00015 1.28218 A10 1.91785 0.00000 0.00000 -0.00002 -0.00002 1.91784 A11 2.11024 0.00000 0.00000 -0.00007 -0.00007 2.11017 A12 1.72083 0.00000 0.00000 0.00007 0.00007 1.72090 A13 2.10574 0.00000 0.00000 0.00001 0.00001 2.10574 A14 1.56357 0.00000 0.00000 0.00021 0.00021 1.56378 A15 1.57209 0.00000 0.00000 0.00004 0.00004 1.57213 A16 1.99334 0.00000 0.00000 -0.00003 -0.00003 1.99331 A17 2.04308 0.00000 0.00000 0.00000 0.00000 2.04308 A18 1.74390 0.00000 0.00000 0.00003 0.00003 1.74394 A19 1.78154 0.00000 0.00000 -0.00019 -0.00019 1.78135 A20 2.12531 0.00000 0.00000 -0.00004 -0.00004 2.12527 A21 2.11121 0.00000 0.00000 -0.00003 -0.00003 2.11118 A22 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97860 A23 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A24 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A25 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A26 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A27 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A28 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A29 1.74428 0.00000 0.00000 -0.00018 -0.00018 1.74411 A30 1.78127 0.00000 0.00000 0.00009 0.00009 1.78137 A31 2.11107 0.00000 0.00000 0.00004 0.00004 2.11112 A32 2.12517 0.00000 0.00000 0.00000 0.00000 2.12517 A33 1.97863 0.00000 0.00000 0.00001 0.00001 1.97863 A34 1.42024 0.00000 0.00000 -0.00025 -0.00025 1.41999 D1 0.00078 0.00000 0.00000 -0.00028 -0.00028 0.00050 D2 1.78067 0.00000 0.00000 -0.00006 -0.00006 1.78062 D3 0.45746 0.00000 0.00000 -0.00025 -0.00025 0.45721 D4 -1.78767 0.00000 0.00000 -0.00032 -0.00032 -1.78799 D5 1.78904 0.00000 0.00000 -0.00012 -0.00012 1.78892 D6 -2.71425 0.00000 0.00000 0.00011 0.00011 -2.71415 D7 2.24573 0.00000 0.00000 -0.00009 -0.00009 2.24563 D8 0.00059 0.00000 0.00000 -0.00016 -0.00016 0.00043 D9 -1.78000 0.00000 0.00000 0.00004 0.00004 -1.77995 D10 -0.00010 0.00000 0.00000 0.00027 0.00027 0.00017 D11 -1.32331 0.00000 0.00000 0.00007 0.00007 -1.32324 D12 2.71475 0.00000 0.00000 0.00000 0.00000 2.71475 D13 -0.45620 0.00000 0.00000 -0.00019 -0.00019 -0.45639 D14 1.32369 0.00000 0.00000 0.00004 0.00004 1.32373 D15 0.00048 0.00000 0.00000 -0.00016 -0.00016 0.00032 D16 -2.24465 0.00000 0.00000 -0.00023 -0.00023 -2.24488 D17 0.90812 0.00001 0.00000 0.00028 0.00028 0.90840 D18 3.08718 0.00000 0.00000 0.00029 0.00029 3.08747 D19 -1.23609 0.00000 0.00000 0.00020 0.00020 -1.23589 D20 0.94296 0.00000 0.00000 0.00021 0.00021 0.94318 D21 3.05379 0.00000 0.00000 0.00021 0.00021 3.05401 D22 -1.05033 0.00000 0.00000 0.00022 0.00022 -1.05011 D23 -0.90940 0.00000 0.00000 0.00017 0.00017 -0.90924 D24 -3.08856 0.00000 0.00000 0.00026 0.00026 -3.08830 D25 -3.05495 0.00000 0.00000 0.00016 0.00016 -3.05479 D26 1.04909 0.00000 0.00000 0.00025 0.00025 1.04933 D27 1.23490 0.00000 0.00000 0.00019 0.00019 1.23509 D28 -0.94425 0.00000 0.00000 0.00028 0.00028 -0.94398 D29 1.04044 0.00000 0.00000 0.00025 0.00025 1.04069 D30 -1.91891 0.00000 0.00000 0.00021 0.00021 -1.91870 D31 -0.58379 0.00000 0.00000 -0.00019 -0.00019 -0.58398 D32 2.74005 0.00000 0.00000 -0.00023 -0.00023 2.73982 D33 2.97154 0.00000 0.00000 0.00003 0.00003 2.97158 D34 0.01220 0.00000 0.00000 -0.00001 -0.00001 0.01219 D35 2.14189 0.00000 0.00000 0.00018 0.00018 2.14207 D36 -0.39589 0.00000 0.00000 0.00009 0.00009 -0.39580 D37 -1.38468 0.00000 0.00000 -0.00004 -0.00004 -1.38472 D38 0.00024 0.00000 0.00000 -0.00017 -0.00017 0.00008 D39 -2.96227 0.00000 0.00000 -0.00025 -0.00025 -2.96253 D40 2.96280 0.00000 0.00000 -0.00013 -0.00013 2.96268 D41 0.00029 0.00000 0.00000 -0.00021 -0.00021 0.00007 D42 -1.04080 0.00000 0.00000 0.00013 0.00013 -1.04067 D43 -2.97180 0.00000 0.00000 0.00012 0.00012 -2.97167 D44 0.58429 0.00000 0.00000 -0.00002 -0.00002 0.58427 D45 1.91851 0.00000 0.00000 0.00021 0.00021 1.91872 D46 -0.01249 0.00000 0.00000 0.00020 0.00020 -0.01228 D47 -2.73959 0.00000 0.00000 0.00006 0.00006 -2.73953 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000608 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-2.021456D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1144 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0833 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0828 -DE/DX = 0.0 ! ! R5 R(1,16) 2.3325 -DE/DX = 0.0 ! ! R6 R(2,3) 2.115 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3325 -DE/DX = 0.0 ! ! R9 R(2,14) 1.0833 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3797 -DE/DX = 0.0 ! ! R11 R(3,9) 1.0855 -DE/DX = 0.0 ! ! R12 R(3,13) 1.0819 -DE/DX = 0.0 ! ! R13 R(4,5) 1.4111 -DE/DX = 0.0 ! ! R14 R(4,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R17 R(6,12) 1.0819 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0856 -DE/DX = 0.0 ! ! R19 R(8,9) 2.2749 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.89 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.6482 -DE/DX = 0.0 ! ! A3 A(2,1,15) 120.8974 -DE/DX = 0.0 ! ! A4 A(2,1,16) 98.6301 -DE/DX = 0.0 ! ! A5 A(6,1,7) 90.0638 -DE/DX = 0.0 ! ! A6 A(6,1,15) 89.6268 -DE/DX = 0.0 ! ! A7 A(7,1,15) 114.2074 -DE/DX = 0.0 ! ! A8 A(7,1,16) 117.043 -DE/DX = 0.0 ! ! A9 A(15,1,16) 73.4722 -DE/DX = 0.0 ! ! A10 A(1,2,3) 109.8848 -DE/DX = 0.0 ! ! A11 A(1,2,8) 120.9076 -DE/DX = 0.0 ! ! A12 A(1,2,9) 98.5961 -DE/DX = 0.0 ! ! A13 A(1,2,14) 120.6499 -DE/DX = 0.0 ! ! A14 A(3,2,8) 89.5859 -DE/DX = 0.0 ! ! A15 A(3,2,14) 90.0743 -DE/DX = 0.0 ! ! A16 A(8,2,14) 114.2098 -DE/DX = 0.0 ! ! A17 A(9,2,14) 117.0598 -DE/DX = 0.0 ! ! A18 A(2,3,4) 99.9183 -DE/DX = 0.0 ! ! A19 A(2,3,13) 102.0747 -DE/DX = 0.0 ! ! A20 A(4,3,9) 121.7712 -DE/DX = 0.0 ! ! A21 A(4,3,13) 120.9634 -DE/DX = 0.0 ! ! A22 A(9,3,13) 113.366 -DE/DX = 0.0 ! ! A23 A(3,4,5) 120.7124 -DE/DX = 0.0 ! ! A24 A(3,4,10) 120.1413 -DE/DX = 0.0 ! ! A25 A(5,4,10) 118.3416 -DE/DX = 0.0 ! ! A26 A(4,5,6) 120.7147 -DE/DX = 0.0 ! ! A27 A(4,5,11) 118.3409 -DE/DX = 0.0 ! ! A28 A(6,5,11) 120.1394 -DE/DX = 0.0 ! ! A29 A(1,6,5) 99.9401 -DE/DX = 0.0 ! ! A30 A(1,6,12) 102.0595 -DE/DX = 0.0 ! ! A31 A(5,6,12) 120.9557 -DE/DX = 0.0 ! ! A32 A(5,6,16) 121.763 -DE/DX = 0.0 ! ! A33 A(12,6,16) 113.3669 -DE/DX = 0.0 ! ! A34 A(3,9,8) 81.3736 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0445 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 102.0249 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) 26.2108 -DE/DX = 0.0 ! ! D4 D(6,1,2,14) -102.4258 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 102.5043 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) -155.5153 -DE/DX = 0.0 ! ! D7 D(7,1,2,9) 128.6706 -DE/DX = 0.0 ! ! D8 D(7,1,2,14) 0.034 -DE/DX = 0.0 ! ! D9 D(15,1,2,3) -101.9862 -DE/DX = 0.0 ! ! D10 D(15,1,2,8) -0.0058 -DE/DX = 0.0 ! ! D11 D(15,1,2,9) -75.82 -DE/DX = 0.0 ! ! D12 D(15,1,2,14) 155.5434 -DE/DX = 0.0 ! ! D13 D(16,1,2,3) -26.1385 -DE/DX = 0.0 ! ! D14 D(16,1,2,8) 75.8419 -DE/DX = 0.0 ! ! D15 D(16,1,2,9) 0.0277 -DE/DX = 0.0 ! ! D16 D(16,1,2,14) -128.6089 -DE/DX = 0.0 ! ! D17 D(2,1,6,5) 52.0316 -DE/DX = 0.0 ! ! D18 D(2,1,6,12) 176.8822 -DE/DX = 0.0 ! ! D19 D(7,1,6,5) -70.8229 -DE/DX = 0.0 ! ! D20 D(7,1,6,12) 54.0278 -DE/DX = 0.0 ! ! D21 D(15,1,6,5) 174.9696 -DE/DX = 0.0 ! ! D22 D(15,1,6,12) -60.1798 -DE/DX = 0.0 ! ! D23 D(1,2,3,4) -52.105 -DE/DX = 0.0 ! ! D24 D(1,2,3,13) -176.9612 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -175.0355 -DE/DX = 0.0 ! ! D26 D(8,2,3,13) 60.1083 -DE/DX = 0.0 ! ! D27 D(14,2,3,4) 70.7546 -DE/DX = 0.0 ! ! D28 D(14,2,3,13) -54.1016 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 59.6126 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) -109.9455 -DE/DX = 0.0 ! ! D31 D(9,3,4,5) -33.4484 -DE/DX = 0.0 ! ! D32 D(9,3,4,10) 156.9934 -DE/DX = 0.0 ! ! D33 D(13,3,4,5) 170.2569 -DE/DX = 0.0 ! ! D34 D(13,3,4,10) 0.6987 -DE/DX = 0.0 ! ! D35 D(4,3,9,8) 122.7215 -DE/DX = 0.0 ! ! D36 D(8,3,9,2) -22.6827 -DE/DX = 0.0 ! ! D37 D(13,3,9,8) -79.3362 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 0.014 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -169.7258 -DE/DX = 0.0 ! ! D40 D(10,4,5,6) 169.7562 -DE/DX = 0.0 ! ! D41 D(10,4,5,11) 0.0164 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) -59.6336 -DE/DX = 0.0 ! ! D43 D(4,5,6,12) -170.2713 -DE/DX = 0.0 ! ! D44 D(4,5,6,16) 33.4772 -DE/DX = 0.0 ! ! D45 D(11,5,6,1) 109.9223 -DE/DX = 0.0 ! ! D46 D(11,5,6,12) -0.7154 -DE/DX = 0.0 ! ! D47 D(11,5,6,16) -156.967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479746 -0.639456 -0.236721 2 6 0 1.430681 0.741443 -0.239353 3 6 0 -0.438268 1.396298 0.503350 4 6 0 -1.284478 0.660062 -0.300134 5 6 0 -1.234278 -0.750137 -0.298397 6 6 0 -0.338101 -1.422450 0.507053 7 1 0 1.346254 -1.198548 -1.154991 8 1 0 1.929377 1.317159 0.530240 9 1 0 -0.120029 1.038477 1.477559 10 1 0 -1.880308 1.155534 -1.066215 11 1 0 -1.793084 -1.288582 -1.063372 12 1 0 -0.185395 -2.488273 0.400868 13 1 0 -0.361452 2.469974 0.394486 14 1 0 1.257430 1.286147 -1.159599 15 1 0 2.018079 -1.175231 0.535036 16 1 0 -0.046857 -1.040656 1.480632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381773 0.000000 3 C 2.893230 2.115045 0.000000 4 C 3.055111 2.717059 1.379747 0.000000 5 C 2.716980 3.054555 2.425616 1.411093 0.000000 6 C 2.114438 2.892775 2.820529 2.425703 1.379814 7 H 1.083339 2.146878 3.559191 3.332561 2.755716 8 H 2.149125 1.082784 2.369121 3.383810 3.868988 9 H 2.883313 2.332534 1.085539 2.158548 2.755850 10 H 3.898719 3.437705 2.144989 1.089673 2.153713 11 H 3.437460 3.897777 3.390977 2.153700 1.089667 12 H 2.568528 3.667785 3.894141 3.407550 2.147147 13 H 3.668377 2.569302 1.081912 2.147152 3.407496 14 H 2.146875 1.083314 2.377588 2.755351 3.331175 15 H 1.082805 2.149036 3.556320 3.869457 3.384249 16 H 2.332548 2.883980 2.654624 2.755952 2.158545 6 7 8 9 10 6 C 0.000000 7 H 2.376884 0.000000 8 H 3.556326 3.083637 0.000000 9 H 2.654354 3.752943 2.274894 0.000000 10 H 3.391102 3.995032 4.133823 3.095653 0.000000 11 H 2.145025 3.141965 4.815206 3.830228 2.445674 12 H 1.081930 2.535751 4.355492 3.688021 4.278129 13 H 3.894121 4.333035 2.568134 1.811220 2.483611 14 H 3.558081 2.486286 1.818800 2.985521 3.141843 15 H 2.369280 1.818814 2.493973 3.218751 4.816004 16 H 1.085562 2.985330 3.219943 2.080422 3.830303 11 12 13 14 15 11 H 0.000000 12 H 2.483530 0.000000 13 H 4.278045 4.961376 0.000000 14 H 3.993009 4.331633 2.537205 0.000000 15 H 4.134335 2.568536 4.355393 3.083627 0.000000 16 H 3.095599 1.811264 3.688253 3.753131 2.275131 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458109 0.687800 -0.253678 2 6 0 -1.454900 -0.693969 -0.254403 3 6 0 0.382886 -1.409494 0.509785 4 6 0 1.261973 -0.702841 -0.284916 5 6 0 1.258612 0.708248 -0.285127 6 6 0 0.376340 1.411028 0.509596 7 1 0 -1.295907 1.240909 -1.170948 8 1 0 -1.980979 -1.251771 0.510135 9 1 0 0.065873 -1.039988 1.480023 10 1 0 1.849515 -1.218855 -1.043803 11 1 0 1.843474 1.226811 -1.044339 12 1 0 0.260302 2.481187 0.400662 13 1 0 0.271675 -2.480176 0.401125 14 1 0 -1.289595 -1.245369 -1.172119 15 1 0 -1.986916 1.242194 0.511488 16 1 0 0.061753 1.040430 1.480234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992224 3.8660699 2.4555685 ********************************************************************** 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 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280348 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280324 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268536 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153811 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153984 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268378 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.856132 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862544 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850781 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862501 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862492 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865345 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865330 0.000000 0.000000 0.000000 14 H 0.000000 0.856142 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.850800 Mulliken charges: 1 1 C -0.280348 2 C -0.280324 3 C -0.268536 4 C -0.153811 5 C -0.153984 6 C -0.268378 7 H 0.143868 8 H 0.137456 9 H 0.149219 10 H 0.137499 11 H 0.137508 12 H 0.134655 13 H 0.134670 14 H 0.143858 15 H 0.137448 16 H 0.149200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000967 2 C 0.000990 3 C 0.015353 4 C -0.016312 5 C -0.016476 6 C 0.015478 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0009 Z= 0.1477 Tot= 0.5518 N-N= 1.440468140484D+02 E-N=-2.461435555009D+02 KE=-2.102704971597D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RPM6|ZDO|C6H10|KZ1015|11-Dec-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|C,1.4797459969,-0.6394557088,-0.236 7212894|C,1.4306809582,0.7414429888,-0.2393534114|C,-0.4382684602,1.39 62981956,0.5033502178|C,-1.2844783737,0.6600615148,-0.300133559|C,-1.2 342779573,-0.7501371011,-0.2983971226|C,-0.3381014644,-1.4224496654,0. 5070532539|H,1.3462537263,-1.1985477434,-1.1549910829|H,1.9293774739,1 .3171586784,0.5302402972|H,-0.1200285034,1.038476725,1.477558749|H,-1. 8803076882,1.1555340057,-1.0662149202|H,-1.7930840241,-1.2885821113,-1 .0633720501|H,-0.1853949246,-2.4882725439,0.400867899|H,-0.3614516141, 2.4699744486,0.3944863236|H,1.2574299261,1.2861465701,-1.1595990645|H, 2.01807947,-1.1752313037,0.5350359893|H,-0.0468565416,-1.0406559495,1. 4806317705||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=9.641 e-009|RMSF=1.502e-005|Dipole=0.2083989,0.0073499,0.0604221|PG=C01 [X(C 6H10)]||@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 12:52:41 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\kz1015\Desktop\computational ts\EX1 PRODUCT3.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4797459969,-0.6394557088,-0.2367212894 C,0,1.4306809582,0.7414429888,-0.2393534114 C,0,-0.4382684602,1.3962981956,0.5033502178 C,0,-1.2844783737,0.6600615148,-0.300133559 C,0,-1.2342779573,-0.7501371011,-0.2983971226 C,0,-0.3381014644,-1.4224496654,0.5070532539 H,0,1.3462537263,-1.1985477434,-1.1549910829 H,0,1.9293774739,1.3171586784,0.5302402972 H,0,-0.1200285034,1.038476725,1.477558749 H,0,-1.8803076882,1.1555340057,-1.0662149202 H,0,-1.7930840241,-1.2885821113,-1.0633720501 H,0,-0.1853949246,-2.4882725439,0.400867899 H,0,-0.3614516141,2.4699744486,0.3944863236 H,0,1.2574299261,1.2861465701,-1.1595990645 H,0,2.01807947,-1.1752313037,0.5350359893 H,0,-0.0468565416,-1.0406559495,1.4806317705 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1144 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0833 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0828 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.3325 calculate D2E/DX2 analytically ! ! R6 R(2,3) 2.115 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0828 calculate D2E/DX2 analytically ! ! R8 R(2,9) 2.3325 calculate D2E/DX2 analytically ! ! R9 R(2,14) 1.0833 calculate D2E/DX2 analytically ! ! R10 R(3,4) 1.3797 calculate D2E/DX2 analytically ! ! R11 R(3,9) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(3,13) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(4,5) 1.4111 calculate D2E/DX2 analytically ! ! R14 R(4,10) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3798 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(6,12) 1.0819 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.0856 calculate D2E/DX2 analytically ! ! R19 R(8,9) 2.2749 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.89 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.6482 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 120.8974 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 98.6301 calculate D2E/DX2 analytically ! ! A5 A(6,1,7) 90.0638 calculate D2E/DX2 analytically ! ! A6 A(6,1,15) 89.6268 calculate D2E/DX2 analytically ! ! A7 A(7,1,15) 114.2074 calculate D2E/DX2 analytically ! ! A8 A(7,1,16) 117.043 calculate D2E/DX2 analytically ! ! A9 A(15,1,16) 73.4722 calculate D2E/DX2 analytically ! ! A10 A(1,2,3) 109.8848 calculate D2E/DX2 analytically ! ! A11 A(1,2,8) 120.9076 calculate D2E/DX2 analytically ! ! A12 A(1,2,9) 98.5961 calculate D2E/DX2 analytically ! ! A13 A(1,2,14) 120.6499 calculate D2E/DX2 analytically ! ! A14 A(3,2,8) 89.5859 calculate D2E/DX2 analytically ! ! A15 A(3,2,14) 90.0743 calculate D2E/DX2 analytically ! ! A16 A(8,2,14) 114.2098 calculate D2E/DX2 analytically ! ! A17 A(9,2,14) 117.0598 calculate D2E/DX2 analytically ! ! A18 A(2,3,4) 99.9183 calculate D2E/DX2 analytically ! ! A19 A(2,3,13) 102.0747 calculate D2E/DX2 analytically ! ! A20 A(4,3,9) 121.7712 calculate D2E/DX2 analytically ! ! A21 A(4,3,13) 120.9634 calculate D2E/DX2 analytically ! ! A22 A(9,3,13) 113.366 calculate D2E/DX2 analytically ! ! A23 A(3,4,5) 120.7124 calculate D2E/DX2 analytically ! ! A24 A(3,4,10) 120.1413 calculate D2E/DX2 analytically ! ! A25 A(5,4,10) 118.3416 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 120.7147 calculate D2E/DX2 analytically ! ! A27 A(4,5,11) 118.3409 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 120.1394 calculate D2E/DX2 analytically ! ! A29 A(1,6,5) 99.9401 calculate D2E/DX2 analytically ! ! A30 A(1,6,12) 102.0595 calculate D2E/DX2 analytically ! ! A31 A(5,6,12) 120.9557 calculate D2E/DX2 analytically ! ! A32 A(5,6,16) 121.763 calculate D2E/DX2 analytically ! ! A33 A(12,6,16) 113.3669 calculate D2E/DX2 analytically ! ! A34 A(3,9,8) 81.3736 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0445 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 102.0249 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) 26.2108 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,14) -102.4258 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,3) 102.5043 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,8) -155.5153 calculate D2E/DX2 analytically ! ! D7 D(7,1,2,9) 128.6706 calculate D2E/DX2 analytically ! ! D8 D(7,1,2,14) 0.034 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,3) -101.9862 calculate D2E/DX2 analytically ! ! D10 D(15,1,2,8) -0.0058 calculate D2E/DX2 analytically ! ! D11 D(15,1,2,9) -75.82 calculate D2E/DX2 analytically ! ! D12 D(15,1,2,14) 155.5434 calculate D2E/DX2 analytically ! ! D13 D(16,1,2,3) -26.1385 calculate D2E/DX2 analytically ! ! D14 D(16,1,2,8) 75.8419 calculate D2E/DX2 analytically ! ! D15 D(16,1,2,9) 0.0277 calculate D2E/DX2 analytically ! ! D16 D(16,1,2,14) -128.6089 calculate D2E/DX2 analytically ! ! D17 D(2,1,6,5) 52.0316 calculate D2E/DX2 analytically ! ! D18 D(2,1,6,12) 176.8822 calculate D2E/DX2 analytically ! ! D19 D(7,1,6,5) -70.8229 calculate D2E/DX2 analytically ! ! D20 D(7,1,6,12) 54.0278 calculate D2E/DX2 analytically ! ! D21 D(15,1,6,5) 174.9696 calculate D2E/DX2 analytically ! ! D22 D(15,1,6,12) -60.1798 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,4) -52.105 calculate D2E/DX2 analytically ! ! D24 D(1,2,3,13) -176.9612 calculate D2E/DX2 analytically ! ! D25 D(8,2,3,4) -175.0355 calculate D2E/DX2 analytically ! ! D26 D(8,2,3,13) 60.1083 calculate D2E/DX2 analytically ! ! D27 D(14,2,3,4) 70.7546 calculate D2E/DX2 analytically ! ! D28 D(14,2,3,13) -54.1016 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,5) 59.6126 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,10) -109.9455 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,5) -33.4484 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,10) 156.9934 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,5) 170.2569 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,10) 0.6987 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,8) 122.7215 calculate D2E/DX2 analytically ! ! D36 D(8,3,9,2) -22.6827 calculate D2E/DX2 analytically ! ! D37 D(13,3,9,8) -79.3362 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,6) 0.014 calculate D2E/DX2 analytically ! ! D39 D(3,4,5,11) -169.7258 calculate D2E/DX2 analytically ! ! D40 D(10,4,5,6) 169.7562 calculate D2E/DX2 analytically ! ! D41 D(10,4,5,11) 0.0164 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,1) -59.6336 calculate D2E/DX2 analytically ! ! D43 D(4,5,6,12) -170.2713 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,16) 33.4772 calculate D2E/DX2 analytically ! ! D45 D(11,5,6,1) 109.9223 calculate D2E/DX2 analytically ! ! D46 D(11,5,6,12) -0.7154 calculate D2E/DX2 analytically ! ! D47 D(11,5,6,16) -156.967 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.479746 -0.639456 -0.236721 2 6 0 1.430681 0.741443 -0.239353 3 6 0 -0.438268 1.396298 0.503350 4 6 0 -1.284478 0.660062 -0.300134 5 6 0 -1.234278 -0.750137 -0.298397 6 6 0 -0.338101 -1.422450 0.507053 7 1 0 1.346254 -1.198548 -1.154991 8 1 0 1.929377 1.317159 0.530240 9 1 0 -0.120029 1.038477 1.477559 10 1 0 -1.880308 1.155534 -1.066215 11 1 0 -1.793084 -1.288582 -1.063372 12 1 0 -0.185395 -2.488273 0.400868 13 1 0 -0.361452 2.469974 0.394486 14 1 0 1.257430 1.286147 -1.159599 15 1 0 2.018079 -1.175231 0.535036 16 1 0 -0.046857 -1.040656 1.480632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381773 0.000000 3 C 2.893230 2.115045 0.000000 4 C 3.055111 2.717059 1.379747 0.000000 5 C 2.716980 3.054555 2.425616 1.411093 0.000000 6 C 2.114438 2.892775 2.820529 2.425703 1.379814 7 H 1.083339 2.146878 3.559191 3.332561 2.755716 8 H 2.149125 1.082784 2.369121 3.383810 3.868988 9 H 2.883313 2.332534 1.085539 2.158548 2.755850 10 H 3.898719 3.437705 2.144989 1.089673 2.153713 11 H 3.437460 3.897777 3.390977 2.153700 1.089667 12 H 2.568528 3.667785 3.894141 3.407550 2.147147 13 H 3.668377 2.569302 1.081912 2.147152 3.407496 14 H 2.146875 1.083314 2.377588 2.755351 3.331175 15 H 1.082805 2.149036 3.556320 3.869457 3.384249 16 H 2.332548 2.883980 2.654624 2.755952 2.158545 6 7 8 9 10 6 C 0.000000 7 H 2.376884 0.000000 8 H 3.556326 3.083637 0.000000 9 H 2.654354 3.752943 2.274894 0.000000 10 H 3.391102 3.995032 4.133823 3.095653 0.000000 11 H 2.145025 3.141965 4.815206 3.830228 2.445674 12 H 1.081930 2.535751 4.355492 3.688021 4.278129 13 H 3.894121 4.333035 2.568134 1.811220 2.483611 14 H 3.558081 2.486286 1.818800 2.985521 3.141843 15 H 2.369280 1.818814 2.493973 3.218751 4.816004 16 H 1.085562 2.985330 3.219943 2.080422 3.830303 11 12 13 14 15 11 H 0.000000 12 H 2.483530 0.000000 13 H 4.278045 4.961376 0.000000 14 H 3.993009 4.331633 2.537205 0.000000 15 H 4.134335 2.568536 4.355393 3.083627 0.000000 16 H 3.095599 1.811264 3.688253 3.753131 2.275131 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.458109 0.687800 -0.253678 2 6 0 -1.454900 -0.693969 -0.254403 3 6 0 0.382886 -1.409494 0.509785 4 6 0 1.261973 -0.702841 -0.284916 5 6 0 1.258612 0.708248 -0.285127 6 6 0 0.376340 1.411028 0.509596 7 1 0 -1.295907 1.240909 -1.170948 8 1 0 -1.980979 -1.251771 0.510135 9 1 0 0.065873 -1.039988 1.480023 10 1 0 1.849515 -1.218855 -1.043803 11 1 0 1.843474 1.226811 -1.044339 12 1 0 0.260302 2.481187 0.400662 13 1 0 0.271675 -2.480176 0.401125 14 1 0 -1.289595 -1.245369 -1.172119 15 1 0 -1.986916 1.242194 0.511488 16 1 0 0.061753 1.040430 1.480234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992224 3.8660699 2.4555685 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 144.0468140484 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\kz1015\Desktop\computational ts\EX1 PRODUCT3.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=895158. 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) = 0.112860216355 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.62D-07 Max=2.09D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=5.24D-08 Max=6.45D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.37D-08 Max=1.53D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.48D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.280348 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280324 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268536 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153811 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153984 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268378 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 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 0.856132 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862544 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850781 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862501 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862492 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865345 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865330 0.000000 0.000000 0.000000 14 H 0.000000 0.856142 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.850800 Mulliken charges: 1 1 C -0.280348 2 C -0.280324 3 C -0.268536 4 C -0.153811 5 C -0.153984 6 C -0.268378 7 H 0.143868 8 H 0.137456 9 H 0.149219 10 H 0.137499 11 H 0.137508 12 H 0.134655 13 H 0.134670 14 H 0.143858 15 H 0.137448 16 H 0.149200 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000967 2 C 0.000990 3 C 0.015353 4 C -0.016312 5 C -0.016476 6 C 0.015478 APT charges: 1 1 C -0.303838 2 C -0.303693 3 C -0.219958 4 C -0.194116 5 C -0.194599 6 C -0.219600 7 H 0.135741 8 H 0.150707 9 H 0.122242 10 H 0.154262 11 H 0.154293 12 H 0.154942 13 H 0.154938 14 H 0.135687 15 H 0.150700 16 H 0.122216 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017397 2 C -0.017299 3 C 0.057222 4 C -0.039854 5 C -0.040305 6 C 0.057557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0009 Z= 0.1477 Tot= 0.5518 N-N= 1.440468140484D+02 E-N=-2.461435555007D+02 KE=-2.102704971521D+01 Exact polarizability: 62.761 -0.013 67.157 -6.717 -0.018 33.556 Approx polarizability: 52.479 -0.018 60.151 -7.645 -0.018 24.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.5654 -3.2840 -1.2159 -0.1302 -0.0060 2.3496 Low frequencies --- 5.0503 145.0986 200.5345 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5143139 4.9015947 3.6316373 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 -- -948.5654 145.0985 200.5345 Red. masses -- 6.8311 2.0456 4.7246 Frc consts -- 3.6214 0.0254 0.1119 IR Inten -- 15.7342 0.5780 2.1965 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.14 0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 2 6 0.31 -0.14 0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 3 6 -0.33 0.09 -0.09 -0.07 0.05 0.05 0.24 -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 6 0.03 -0.11 -0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 6 6 -0.33 -0.09 -0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 7 1 -0.19 -0.05 -0.08 -0.20 0.21 0.30 -0.17 0.30 0.09 8 1 -0.19 0.05 -0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 9 1 0.25 -0.07 0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 10 1 0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 11 1 0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 12 1 -0.10 -0.06 -0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 13 1 -0.10 0.06 -0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 14 1 -0.19 0.05 -0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 15 1 -0.19 -0.05 -0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 16 1 0.25 0.07 0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 4 5 6 A A A Frequencies -- 272.3325 355.0686 406.8784 Red. masses -- 2.6565 2.7484 2.0297 Frc consts -- 0.1161 0.2041 0.1980 IR Inten -- 0.4119 0.6349 1.2537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 2 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 3 6 -0.03 -0.07 -0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 4 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 0.03 0.12 5 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 6 6 -0.03 0.07 -0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 7 1 -0.20 0.00 0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 8 1 -0.03 0.01 0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 9 1 -0.12 -0.22 -0.14 -0.02 0.47 -0.07 -0.28 -0.02 -0.13 10 1 0.33 0.04 0.21 0.19 -0.10 0.10 0.39 -0.01 0.36 11 1 0.33 -0.04 0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 12 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 13 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 14 1 -0.20 0.00 0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 15 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 0.17 0.03 0.01 16 1 -0.13 0.22 -0.14 -0.02 -0.47 -0.07 0.29 -0.02 0.13 7 8 9 A A A Frequencies -- 467.5089 592.4180 662.0038 Red. masses -- 3.6314 2.3565 1.0869 Frc consts -- 0.4676 0.4873 0.2807 IR Inten -- 3.5600 3.2310 5.9888 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 2 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 0.05 3 6 0.09 0.02 0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 4 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 -0.02 5 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 6 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 7 1 0.29 -0.05 0.11 -0.04 0.01 0.00 0.47 -0.07 0.08 8 1 -0.29 -0.06 -0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 9 1 0.01 0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 10 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 0.03 0.00 0.01 11 1 0.25 0.07 0.22 0.22 0.05 -0.08 0.03 0.00 0.01 12 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 13 1 0.09 0.02 0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 14 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 0.47 0.08 0.08 15 1 0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 0.07 -0.29 16 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 10 11 12 A A A Frequencies -- 712.9493 796.7959 863.1645 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7844 0.0023 9.0550 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 2 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 3 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 4 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 5 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 6 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 7 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 8 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 9 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 10 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 11 1 -0.28 -0.03 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 12 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 13 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 14 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.05 -0.42 0.26 15 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.21 -0.42 0.16 16 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 13 14 15 A A A Frequencies -- 898.0110 924.2214 927.0556 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5399 IR Inten -- 8.8740 26.7965 0.8780 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.01 0.00 0.05 2 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 3 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 4 6 0.01 -0.04 0.04 0.04 0.02 0.04 -0.01 0.00 0.01 5 6 0.01 0.04 0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 6 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 7 1 0.24 -0.01 0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 8 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 9 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 10 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 11 1 -0.20 -0.06 -0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 12 1 -0.32 -0.02 0.06 0.45 0.03 0.03 0.01 0.00 -0.02 13 1 -0.32 0.02 0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 14 1 0.24 0.01 0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 15 1 0.21 0.03 0.10 -0.07 0.02 -0.05 -0.45 -0.03 -0.25 16 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 -0.05 0.01 -0.02 16 17 18 A A A Frequencies -- 954.6885 973.5455 1035.6126 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4544 2.0754 0.7627 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 2 6 0.02 0.03 0.01 -0.01 0.00 0.00 0.04 0.00 0.02 3 6 0.01 0.10 0.03 0.02 -0.02 0.02 -0.03 -0.03 -0.02 4 6 -0.04 0.02 -0.03 -0.10 0.02 -0.08 0.01 0.02 0.02 5 6 -0.04 -0.02 -0.03 0.10 0.02 0.08 -0.01 0.02 -0.02 6 6 0.01 -0.10 0.03 -0.02 -0.02 -0.02 0.03 -0.03 0.02 7 1 0.20 0.02 0.07 -0.04 0.01 0.00 0.29 0.10 0.10 8 1 0.21 -0.02 0.10 0.00 -0.02 -0.01 -0.28 0.05 -0.16 9 1 -0.31 -0.23 0.01 0.20 0.00 0.07 0.39 -0.02 0.12 10 1 0.10 -0.11 0.17 0.48 -0.03 0.42 0.03 0.07 0.00 11 1 0.10 0.11 0.17 -0.48 -0.04 -0.42 -0.03 0.07 0.00 12 1 0.04 -0.11 -0.42 0.17 0.01 0.05 -0.19 -0.08 -0.27 13 1 0.04 0.11 -0.42 -0.17 0.01 -0.05 0.19 -0.07 0.27 14 1 0.21 -0.02 0.07 0.04 0.01 0.00 -0.29 0.10 -0.10 15 1 0.21 0.02 0.10 0.00 -0.02 0.01 0.28 0.05 0.16 16 1 -0.31 0.23 0.01 -0.20 0.00 -0.07 -0.39 -0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8384 1092.2878 1092.6934 Red. masses -- 1.4826 1.2169 1.3273 Frc consts -- 0.9591 0.8554 0.9337 IR Inten -- 10.1522 107.9474 5.5654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.03 0.01 0.02 0.09 0.01 0.02 2 6 0.03 0.00 0.01 0.06 -0.01 0.02 -0.08 0.01 -0.02 3 6 0.01 0.10 0.04 0.07 -0.02 0.05 -0.05 0.03 -0.03 4 6 0.01 -0.06 -0.07 0.00 -0.01 -0.03 0.01 -0.02 0.00 5 6 -0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 -0.01 -0.01 6 6 -0.01 0.10 -0.04 0.05 0.01 0.04 0.07 0.04 0.04 7 1 0.20 0.04 0.05 -0.30 -0.08 -0.09 -0.41 -0.03 -0.09 8 1 -0.13 0.01 -0.08 -0.35 0.09 -0.18 0.20 -0.08 0.10 9 1 -0.15 -0.31 0.10 -0.38 0.07 -0.14 0.26 -0.12 0.13 10 1 0.04 -0.20 0.06 0.00 -0.04 0.00 0.00 -0.09 0.04 11 1 -0.04 -0.20 -0.06 0.00 0.07 0.01 0.00 -0.07 -0.04 12 1 -0.39 0.05 0.28 -0.19 -0.03 -0.13 -0.36 -0.04 -0.12 13 1 0.39 0.05 -0.28 -0.31 0.04 -0.16 0.27 -0.02 0.07 14 1 -0.20 0.04 -0.05 -0.42 0.08 -0.12 0.27 0.01 0.05 15 1 0.13 0.02 0.08 -0.25 -0.06 -0.13 -0.32 -0.10 -0.16 16 1 0.15 -0.31 -0.10 -0.27 -0.03 -0.08 -0.38 -0.14 -0.17 22 23 24 A A A Frequencies -- 1132.4264 1176.4527 1247.8486 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3242 3.2344 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 4 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 5 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 6 6 0.01 0.00 0.00 0.04 -0.04 -0.02 0.05 0.00 -0.05 7 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 8 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 9 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 10 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 11 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 12 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 13 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 14 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 15 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 16 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0754 1306.1309 1324.1634 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1908 0.3228 23.8732 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 2 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 3 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 5 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 6 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 7 1 -0.02 0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 8 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.29 9 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 10 1 -0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 11 1 -0.19 0.29 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 12 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 13 1 0.16 0.02 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 14 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 15 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 16 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2303 1388.7035 1443.9651 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4654 4.7918 IR Inten -- 9.6793 15.5374 1.3769 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.25 -0.03 2 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 3 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 4 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 0.05 0.21 -0.04 5 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 0.05 -0.21 -0.04 6 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 7 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 0.30 -0.05 -0.12 8 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 9 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 10 1 0.05 0.17 -0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 11 1 -0.06 0.17 0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 12 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 13 1 0.26 0.00 -0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 14 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 0.30 0.06 -0.12 15 1 0.00 0.00 0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 16 1 -0.15 0.44 0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 31 32 33 A A A Frequencies -- 1605.8643 1609.6671 2704.6847 Red. masses -- 8.9509 7.0479 1.0872 Frc consts -- 13.5999 10.7592 4.6859 IR Inten -- 1.6015 0.1676 0.7448 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.39 0.01 0.01 0.01 0.01 -0.02 0.00 0.05 2 6 0.01 -0.39 0.00 -0.01 0.02 -0.01 0.02 0.00 -0.05 3 6 0.12 0.14 -0.12 -0.20 -0.19 0.20 0.00 0.01 0.01 4 6 -0.14 -0.34 0.12 0.25 0.21 -0.24 0.00 0.00 0.00 5 6 -0.15 0.35 0.13 -0.25 0.20 0.23 0.00 0.00 0.00 6 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 7 1 0.08 0.00 -0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 8 1 -0.11 0.00 0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 9 1 0.11 -0.13 -0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 10 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 11 1 0.01 0.02 0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 12 1 0.05 -0.10 -0.04 -0.02 -0.16 0.09 0.01 -0.09 0.00 13 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 14 1 0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 15 1 -0.11 -0.01 0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 16 1 0.12 0.14 -0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 34 35 36 A A A Frequencies -- 2708.7115 2711.7514 2735.8099 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4313 10.0250 86.9675 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 2 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 3 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 4 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 6 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 7 1 0.00 0.01 -0.02 0.01 0.07 -0.10 0.06 0.27 -0.39 8 1 0.03 0.04 -0.04 -0.06 -0.07 0.09 0.24 0.29 -0.34 9 1 -0.18 0.16 0.52 -0.17 0.16 0.49 0.01 -0.01 -0.03 10 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 11 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 -0.02 -0.02 0.02 12 1 0.05 -0.36 0.01 -0.05 0.36 -0.01 -0.01 0.06 0.00 13 1 0.05 0.35 0.01 0.05 0.37 0.01 -0.01 -0.06 0.00 14 1 0.00 -0.02 -0.02 -0.02 0.07 0.10 0.06 -0.27 -0.39 15 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 0.24 -0.29 -0.34 16 1 -0.18 -0.17 0.53 0.16 0.16 -0.48 0.01 0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0789 2758.4298 2762.5910 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.9092 90.7284 28.1351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 2 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 3 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 4 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 5 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 6 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 7 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 8 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 9 1 -0.04 0.03 0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 10 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.02 11 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.02 0.03 12 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 13 1 0.02 0.16 0.01 -0.03 -0.28 -0.03 0.06 0.50 0.05 14 1 -0.01 0.02 0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 15 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 16 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 40 41 42 A A A Frequencies -- 2763.7510 2771.6699 2774.1320 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0900 24.7993 140.9491 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 2 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 3 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 4 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 5 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 7 1 0.03 0.10 -0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 8 1 -0.07 -0.08 0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 9 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 10 1 0.34 -0.29 -0.42 0.04 -0.03 -0.05 -0.04 0.03 0.05 11 1 0.33 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 12 1 0.01 -0.09 0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 13 1 0.01 0.10 0.02 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 14 1 0.03 -0.10 -0.17 0.04 -0.11 -0.20 0.07 -0.22 -0.37 15 1 -0.07 0.07 0.11 -0.13 0.13 0.18 0.21 -0.22 -0.31 16 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.18 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 410.24096 466.81546 734.95861 X 0.99964 -0.00097 -0.02686 Y 0.00096 1.00000 -0.00007 Z 0.02686 0.00004 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39922 3.86607 2.45557 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.9 (Joules/Mol) 81.09367 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.76 288.52 391.83 510.86 585.41 (Kelvin) 672.64 852.36 952.47 1025.77 1146.41 1241.90 1292.04 1329.75 1333.82 1373.58 1400.71 1490.01 1507.60 1571.56 1572.14 1629.31 1692.65 1795.37 1867.64 1879.23 1905.17 1911.02 1998.03 2077.54 2310.48 2315.95 3891.43 3897.23 3901.60 3936.22 3959.62 3968.76 3974.75 3976.42 3987.81 3991.35 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= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 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 11.933 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 0.129006D-45 -45.889389 -105.664224 Total V=0 0.356952D+14 13.552609 31.206037 Vib (Bot) 0.328657D-58 -58.483257 -134.662675 Vib (Bot) 1 0.139940D+01 0.145943 0.336046 Vib (Bot) 2 0.994116D+00 -0.002563 -0.005901 Vib (Bot) 3 0.708806D+00 -0.149472 -0.344173 Vib (Bot) 4 0.517899D+00 -0.285755 -0.657975 Vib (Bot) 5 0.435841D+00 -0.360671 -0.830477 Vib (Bot) 6 0.361550D+00 -0.441832 -1.017355 Vib (Bot) 7 0.254015D+00 -0.595141 -1.370363 Vib (V=0) 0.909373D+01 0.958742 2.207585 Vib (V=0) 1 0.198605D+01 0.297989 0.686145 Vib (V=0) 2 0.161277D+01 0.207574 0.477956 Vib (V=0) 3 0.136741D+01 0.135900 0.312921 Vib (V=0) 4 0.121987D+01 0.086315 0.198748 Vib (V=0) 5 0.116329D+01 0.065689 0.151255 Vib (V=0) 6 0.111702D+01 0.048062 0.110668 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134298D+06 5.128070 11.807817 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005802 0.000040835 -0.000015014 2 6 0.000001080 -0.000030590 -0.000000217 3 6 -0.000007690 -0.000005118 -0.000004658 4 6 0.000019454 0.000023560 0.000002584 5 6 0.000032749 -0.000045342 0.000021511 6 6 -0.000043858 0.000014069 -0.000013864 7 1 0.000007615 0.000001268 -0.000000740 8 1 0.000012307 -0.000003217 -0.000005214 9 1 -0.000017584 0.000001809 0.000015721 10 1 -0.000002218 0.000001223 0.000002103 11 1 -0.000004721 -0.000002491 0.000004685 12 1 0.000000701 0.000002878 0.000000045 13 1 -0.000000602 -0.000000826 -0.000004809 14 1 0.000004074 0.000004667 -0.000001243 15 1 -0.000001101 -0.000002009 -0.000003696 16 1 -0.000006008 -0.000000716 0.000002806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045342 RMS 0.000015015 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046742 RMS 0.000006908 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 --- -0.09127 0.00170 0.00617 0.00756 0.01017 Eigenvalues --- 0.01265 0.01523 0.01646 0.01868 0.02075 Eigenvalues --- 0.02120 0.02504 0.02571 0.02886 0.03275 Eigenvalues --- 0.03913 0.04373 0.04589 0.05190 0.05637 Eigenvalues --- 0.06096 0.06208 0.07404 0.08460 0.09961 Eigenvalues --- 0.10826 0.10938 0.12413 0.21568 0.22382 Eigenvalues --- 0.24253 0.26003 0.26471 0.27012 0.27046 Eigenvalues --- 0.27211 0.27700 0.27803 0.39975 0.54370 Eigenvalues --- 0.55829 0.63938 Eigenvectors required to have negative eigenvalues: R2 R6 D44 D47 D31 1 0.56901 0.51704 -0.21244 -0.19259 0.17259 A34 R13 D32 R1 R15 1 0.16540 0.15600 0.15447 -0.15393 -0.13782 Angle between quadratic step and forces= 72.90 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038623 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61117 -0.00003 0.00000 -0.00003 -0.00003 2.61114 R2 3.99571 0.00002 0.00000 0.00055 0.00055 3.99626 R3 2.04721 0.00000 0.00000 -0.00002 -0.00002 2.04720 R4 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R5 4.40788 0.00001 0.00000 0.00051 0.00051 4.40838 R6 3.99686 0.00000 0.00000 -0.00059 -0.00059 3.99626 R7 2.04617 0.00000 0.00000 0.00002 0.00002 2.04619 R8 4.40785 0.00001 0.00000 0.00053 0.00053 4.40839 R9 2.04717 0.00000 0.00000 0.00003 0.00003 2.04720 R10 2.60734 -0.00002 0.00000 0.00004 0.00004 2.60738 R11 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R12 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R13 2.66658 0.00002 0.00000 0.00003 0.00003 2.66661 R14 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05918 R15 2.60747 -0.00005 0.00000 -0.00009 -0.00009 2.60738 R16 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R17 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R18 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R19 4.29893 0.00001 0.00000 0.00094 0.00094 4.29987 A1 1.91794 0.00000 0.00000 -0.00004 -0.00004 1.91790 A2 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A3 2.11006 0.00000 0.00000 0.00007 0.00007 2.11013 A4 1.72142 0.00000 0.00000 -0.00029 -0.00029 1.72113 A5 1.57191 0.00000 0.00000 0.00017 0.00017 1.57209 A6 1.56428 0.00000 0.00000 -0.00028 -0.00028 1.56401 A7 1.99330 0.00000 0.00000 -0.00005 -0.00005 1.99325 A8 2.04279 0.00000 0.00000 0.00018 0.00018 2.04296 A9 1.28233 0.00000 0.00000 0.00002 0.00002 1.28235 A10 1.91785 0.00000 0.00000 0.00005 0.00005 1.91790 A11 2.11024 0.00000 0.00000 -0.00011 -0.00011 2.11013 A12 1.72083 0.00000 0.00000 0.00030 0.00030 1.72113 A13 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A14 1.56357 0.00000 0.00000 0.00044 0.00044 1.56401 A15 1.57209 0.00000 0.00000 -0.00001 -0.00001 1.57209 A16 1.99334 0.00000 0.00000 -0.00009 -0.00009 1.99325 A17 2.04308 0.00000 0.00000 -0.00011 -0.00011 2.04297 A18 1.74390 0.00000 0.00000 0.00011 0.00011 1.74401 A19 1.78154 0.00000 0.00000 -0.00020 -0.00020 1.78134 A20 2.12531 0.00000 0.00000 -0.00010 -0.00010 2.12521 A21 2.11121 0.00000 0.00000 -0.00008 -0.00008 2.11113 A22 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A23 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A24 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A25 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A26 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A27 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A28 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A29 1.74428 0.00000 0.00000 -0.00028 -0.00028 1.74401 A30 1.78127 0.00000 0.00000 0.00007 0.00007 1.78134 A31 2.11107 0.00000 0.00000 0.00005 0.00005 2.11113 A32 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A33 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A34 1.42024 0.00000 0.00000 -0.00029 -0.00029 1.41994 D1 0.00078 0.00000 0.00000 -0.00078 -0.00078 0.00000 D2 1.78067 0.00000 0.00000 -0.00024 -0.00024 1.78043 D3 0.45746 0.00000 0.00000 -0.00068 -0.00068 0.45678 D4 -1.78767 0.00000 0.00000 -0.00080 -0.00080 -1.78847 D5 1.78904 0.00000 0.00000 -0.00057 -0.00057 1.78847 D6 -2.71425 0.00000 0.00000 -0.00004 -0.00004 -2.71429 D7 2.24573 0.00000 0.00000 -0.00048 -0.00048 2.24525 D8 0.00059 0.00000 0.00000 -0.00059 -0.00059 0.00000 D9 -1.78000 0.00000 0.00000 -0.00043 -0.00043 -1.78043 D10 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D11 -1.32331 0.00000 0.00000 -0.00034 -0.00034 -1.32365 D12 2.71475 0.00000 0.00000 -0.00046 -0.00046 2.71429 D13 -0.45620 0.00000 0.00000 -0.00057 -0.00057 -0.45678 D14 1.32369 0.00000 0.00000 -0.00004 -0.00004 1.32365 D15 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 D16 -2.24465 0.00000 0.00000 -0.00060 -0.00060 -2.24525 D17 0.90812 0.00001 0.00000 0.00070 0.00070 0.90882 D18 3.08718 0.00000 0.00000 0.00067 0.00067 3.08785 D19 -1.23609 0.00000 0.00000 0.00060 0.00060 -1.23549 D20 0.94296 0.00000 0.00000 0.00058 0.00058 0.94354 D21 3.05379 0.00000 0.00000 0.00065 0.00065 3.05444 D22 -1.05033 0.00000 0.00000 0.00063 0.00063 -1.04971 D23 -0.90940 0.00000 0.00000 0.00058 0.00058 -0.90882 D24 -3.08856 0.00000 0.00000 0.00070 0.00070 -3.08785 D25 -3.05495 0.00000 0.00000 0.00050 0.00050 -3.05445 D26 1.04909 0.00000 0.00000 0.00062 0.00062 1.04971 D27 1.23490 0.00000 0.00000 0.00059 0.00059 1.23549 D28 -0.94425 0.00000 0.00000 0.00071 0.00071 -0.94354 D29 1.04044 0.00000 0.00000 0.00025 0.00025 1.04069 D30 -1.91891 0.00000 0.00000 0.00020 0.00020 -1.91871 D31 -0.58379 0.00000 0.00000 -0.00047 -0.00047 -0.58425 D32 2.74005 0.00000 0.00000 -0.00052 -0.00052 2.73953 D33 2.97154 0.00000 0.00000 0.00005 0.00005 2.97159 D34 0.01220 0.00000 0.00000 -0.00001 -0.00001 0.01219 D35 2.14189 0.00000 0.00000 0.00024 0.00024 2.14214 D36 -0.39589 0.00000 0.00000 0.00022 0.00022 -0.39566 D37 -1.38468 0.00000 0.00000 -0.00025 -0.00025 -1.38493 D38 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D39 -2.96227 0.00000 0.00000 -0.00034 -0.00034 -2.96261 D40 2.96280 0.00000 0.00000 -0.00019 -0.00019 2.96261 D41 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D42 -1.04080 0.00000 0.00000 0.00011 0.00011 -1.04069 D43 -2.97180 0.00000 0.00000 0.00020 0.00020 -2.97159 D44 0.58429 0.00000 0.00000 -0.00004 -0.00004 0.58425 D45 1.91851 0.00000 0.00000 0.00021 0.00021 1.91871 D46 -0.01249 0.00000 0.00000 0.00030 0.00030 -0.01219 D47 -2.73959 0.00000 0.00000 0.00006 0.00006 -2.73953 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001302 0.001800 YES RMS Displacement 0.000386 0.001200 YES Predicted change in Energy=-3.666379D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1144 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0833 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0828 -DE/DX = 0.0 ! ! R5 R(1,16) 2.3325 -DE/DX = 0.0 ! ! R6 R(2,3) 2.115 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R8 R(2,9) 2.3325 -DE/DX = 0.0 ! ! R9 R(2,14) 1.0833 -DE/DX = 0.0 ! ! R10 R(3,4) 1.3797 -DE/DX = 0.0 ! ! R11 R(3,9) 1.0855 -DE/DX = 0.0 ! ! R12 R(3,13) 1.0819 -DE/DX = 0.0 ! ! R13 R(4,5) 1.4111 -DE/DX = 0.0 ! ! R14 R(4,10) 1.0897 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R17 R(6,12) 1.0819 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0856 -DE/DX = 0.0 ! ! R19 R(8,9) 2.2749 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.89 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.6482 -DE/DX = 0.0 ! ! A3 A(2,1,15) 120.8974 -DE/DX = 0.0 ! ! A4 A(2,1,16) 98.6301 -DE/DX = 0.0 ! ! A5 A(6,1,7) 90.0638 -DE/DX = 0.0 ! ! A6 A(6,1,15) 89.6268 -DE/DX = 0.0 ! ! A7 A(7,1,15) 114.2074 -DE/DX = 0.0 ! ! A8 A(7,1,16) 117.043 -DE/DX = 0.0 ! ! A9 A(15,1,16) 73.4722 -DE/DX = 0.0 ! ! A10 A(1,2,3) 109.8848 -DE/DX = 0.0 ! ! A11 A(1,2,8) 120.9076 -DE/DX = 0.0 ! ! A12 A(1,2,9) 98.5961 -DE/DX = 0.0 ! ! A13 A(1,2,14) 120.6499 -DE/DX = 0.0 ! ! A14 A(3,2,8) 89.5859 -DE/DX = 0.0 ! ! A15 A(3,2,14) 90.0743 -DE/DX = 0.0 ! ! A16 A(8,2,14) 114.2098 -DE/DX = 0.0 ! ! A17 A(9,2,14) 117.0598 -DE/DX = 0.0 ! ! A18 A(2,3,4) 99.9183 -DE/DX = 0.0 ! ! A19 A(2,3,13) 102.0747 -DE/DX = 0.0 ! ! A20 A(4,3,9) 121.7712 -DE/DX = 0.0 ! ! A21 A(4,3,13) 120.9634 -DE/DX = 0.0 ! ! A22 A(9,3,13) 113.366 -DE/DX = 0.0 ! ! A23 A(3,4,5) 120.7124 -DE/DX = 0.0 ! ! A24 A(3,4,10) 120.1413 -DE/DX = 0.0 ! ! A25 A(5,4,10) 118.3416 -DE/DX = 0.0 ! ! A26 A(4,5,6) 120.7147 -DE/DX = 0.0 ! ! A27 A(4,5,11) 118.3409 -DE/DX = 0.0 ! ! A28 A(6,5,11) 120.1394 -DE/DX = 0.0 ! ! A29 A(1,6,5) 99.9401 -DE/DX = 0.0 ! ! A30 A(1,6,12) 102.0595 -DE/DX = 0.0 ! ! A31 A(5,6,12) 120.9557 -DE/DX = 0.0 ! ! A32 A(5,6,16) 121.763 -DE/DX = 0.0 ! ! A33 A(12,6,16) 113.3669 -DE/DX = 0.0 ! ! A34 A(3,9,8) 81.3736 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0445 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 102.0249 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) 26.2108 -DE/DX = 0.0 ! ! D4 D(6,1,2,14) -102.4258 -DE/DX = 0.0 ! ! D5 D(7,1,2,3) 102.5043 -DE/DX = 0.0 ! ! D6 D(7,1,2,8) -155.5153 -DE/DX = 0.0 ! ! D7 D(7,1,2,9) 128.6706 -DE/DX = 0.0 ! ! D8 D(7,1,2,14) 0.034 -DE/DX = 0.0 ! ! D9 D(15,1,2,3) -101.9862 -DE/DX = 0.0 ! ! D10 D(15,1,2,8) -0.0058 -DE/DX = 0.0 ! ! D11 D(15,1,2,9) -75.82 -DE/DX = 0.0 ! ! D12 D(15,1,2,14) 155.5434 -DE/DX = 0.0 ! ! D13 D(16,1,2,3) -26.1385 -DE/DX = 0.0 ! ! D14 D(16,1,2,8) 75.8419 -DE/DX = 0.0 ! ! D15 D(16,1,2,9) 0.0277 -DE/DX = 0.0 ! ! D16 D(16,1,2,14) -128.6089 -DE/DX = 0.0 ! ! D17 D(2,1,6,5) 52.0316 -DE/DX = 0.0 ! ! D18 D(2,1,6,12) 176.8822 -DE/DX = 0.0 ! ! D19 D(7,1,6,5) -70.8229 -DE/DX = 0.0 ! ! D20 D(7,1,6,12) 54.0278 -DE/DX = 0.0 ! ! D21 D(15,1,6,5) 174.9696 -DE/DX = 0.0 ! ! D22 D(15,1,6,12) -60.1798 -DE/DX = 0.0 ! ! D23 D(1,2,3,4) -52.105 -DE/DX = 0.0 ! ! D24 D(1,2,3,13) -176.9612 -DE/DX = 0.0 ! ! D25 D(8,2,3,4) -175.0355 -DE/DX = 0.0 ! ! D26 D(8,2,3,13) 60.1083 -DE/DX = 0.0 ! ! D27 D(14,2,3,4) 70.7546 -DE/DX = 0.0 ! ! D28 D(14,2,3,13) -54.1016 -DE/DX = 0.0 ! ! D29 D(2,3,4,5) 59.6126 -DE/DX = 0.0 ! ! D30 D(2,3,4,10) -109.9455 -DE/DX = 0.0 ! ! D31 D(9,3,4,5) -33.4484 -DE/DX = 0.0 ! ! D32 D(9,3,4,10) 156.9934 -DE/DX = 0.0 ! ! D33 D(13,3,4,5) 170.2569 -DE/DX = 0.0 ! ! D34 D(13,3,4,10) 0.6987 -DE/DX = 0.0 ! ! D35 D(4,3,9,8) 122.7215 -DE/DX = 0.0 ! ! D36 D(8,3,9,2) -22.6827 -DE/DX = 0.0 ! ! D37 D(13,3,9,8) -79.3362 -DE/DX = 0.0 ! ! D38 D(3,4,5,6) 0.014 -DE/DX = 0.0 ! ! D39 D(3,4,5,11) -169.7258 -DE/DX = 0.0 ! ! D40 D(10,4,5,6) 169.7562 -DE/DX = 0.0 ! ! D41 D(10,4,5,11) 0.0164 -DE/DX = 0.0 ! ! D42 D(4,5,6,1) -59.6336 -DE/DX = 0.0 ! ! D43 D(4,5,6,12) -170.2713 -DE/DX = 0.0 ! ! D44 D(4,5,6,16) 33.4772 -DE/DX = 0.0 ! ! D45 D(11,5,6,1) 109.9223 -DE/DX = 0.0 ! ! D46 D(11,5,6,12) -0.7154 -DE/DX = 0.0 ! ! D47 D(11,5,6,16) -156.967 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C6H10|KZ1015|11-Dec-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.4797459969,-0.6394557088,-0.2367212894|C,1.43 06809582,0.7414429888,-0.2393534114|C,-0.4382684602,1.3962981956,0.503 3502178|C,-1.2844783737,0.6600615148,-0.300133559|C,-1.2342779573,-0.7 501371011,-0.2983971226|C,-0.3381014644,-1.4224496654,0.5070532539|H,1 .3462537263,-1.1985477434,-1.1549910829|H,1.9293774739,1.3171586784,0. 5302402972|H,-0.1200285034,1.038476725,1.477558749|H,-1.8803076882,1.1 555340057,-1.0662149202|H,-1.7930840241,-1.2885821113,-1.0633720501|H, -0.1853949246,-2.4882725439,0.400867899|H,-0.3614516141,2.4699744486,0 .3944863236|H,1.2574299261,1.2861465701,-1.1595990645|H,2.01807947,-1. 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 11 12:53:07 2017.