Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6792. 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 14-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For c reating TS\UndocumetedTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 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=700000,71=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=700000,71=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 -8.11391 -0.83716 0.42271 H -7.6316 -1.62405 0.11974 H -9.23476 -0.69635 0.11974 C -7.43131 0.50684 0.26434 H -8.02265 1.40634 0.11974 H -6.41949 0.47863 0.11974 C -7.78286 -1.7539 2.39502 H -8.42067 -0.89499 2.37578 H -8.20969 -2.73404 2.44017 C -6.4363 -1.60462 2.36239 H -5.79849 -2.46353 2.38163 C -5.82199 -0.19395 2.2974 H -4.75881 -0.07608 2.27164 C -6.62332 0.89867 2.27273 H -7.68719 0.78712 2.29827 H -6.19067 1.87626 2.22755 Add virtual bond connecting atoms H8 and C1 Dist= 3.74D+00. Add virtual bond connecting atoms H15 and C4 Dist= 3.91D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9714 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1696 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5157 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.9779 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0861 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0225 calculate D2E/DX2 analytically ! ! R7 R(4,15) 2.069 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.07 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.3552 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.07 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.54 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3552 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.5096 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.5229 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 111.1804 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.3229 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 96.3542 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 101.4754 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.2034 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 115.8464 calculate D2E/DX2 analytically ! ! A9 A(1,4,15) 87.8059 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 122.8734 calculate D2E/DX2 analytically ! ! A11 A(5,4,15) 87.2116 calculate D2E/DX2 analytically ! ! A12 A(6,4,15) 105.3747 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 119.8865 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 120.2269 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 119.8865 calculate D2E/DX2 analytically ! ! A16 A(1,8,7) 87.0634 calculate D2E/DX2 analytically ! ! A17 A(7,10,11) 120.2269 calculate D2E/DX2 analytically ! ! A18 A(7,10,12) 119.8865 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 119.8865 calculate D2E/DX2 analytically ! ! A20 A(10,12,13) 119.8865 calculate D2E/DX2 analytically ! ! A21 A(10,12,14) 120.2269 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 119.8865 calculate D2E/DX2 analytically ! ! A23 A(12,14,15) 120.2269 calculate D2E/DX2 analytically ! ! A24 A(12,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 119.8865 calculate D2E/DX2 analytically ! ! A26 A(4,15,14) 82.3975 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 150.5191 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -17.954 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,15) -123.9909 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 12.4161 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -156.0569 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,15) 97.9062 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -88.0477 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 103.4793 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,15) -2.5576 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,7) 8.0266 calculate D2E/DX2 analytically ! ! D11 D(3,1,8,7) 133.103 calculate D2E/DX2 analytically ! ! D12 D(4,1,8,7) -117.7305 calculate D2E/DX2 analytically ! ! D13 D(1,4,15,14) 122.8745 calculate D2E/DX2 analytically ! ! D14 D(5,4,15,14) -116.7341 calculate D2E/DX2 analytically ! ! D15 D(6,4,15,14) 6.647 calculate D2E/DX2 analytically ! ! D16 D(9,7,8,1) -100.3692 calculate D2E/DX2 analytically ! ! D17 D(10,7,8,1) 79.6308 calculate D2E/DX2 analytically ! ! D18 D(8,7,10,11) 180.0 calculate D2E/DX2 analytically ! ! D19 D(8,7,10,12) 0.0 calculate D2E/DX2 analytically ! ! D20 D(9,7,10,11) 0.0 calculate D2E/DX2 analytically ! ! D21 D(9,7,10,12) 180.0 calculate D2E/DX2 analytically ! ! D22 D(7,10,12,13) 180.0 calculate D2E/DX2 analytically ! ! D23 D(7,10,12,14) 0.0 calculate D2E/DX2 analytically ! ! D24 D(11,10,12,13) 0.0 calculate D2E/DX2 analytically ! ! D25 D(11,10,12,14) 180.0 calculate D2E/DX2 analytically ! ! D26 D(10,12,14,15) 0.0 calculate D2E/DX2 analytically ! ! D27 D(10,12,14,16) 180.0 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) 180.0 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 0.0 calculate D2E/DX2 analytically ! ! D30 D(12,14,15,4) -83.4401 calculate D2E/DX2 analytically ! ! D31 D(16,14,15,4) 96.5599 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 83 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 -8.113909 -0.837164 0.422710 2 1 0 -7.631597 -1.624050 0.119745 3 1 0 -9.234761 -0.696346 0.119745 4 6 0 -7.431314 0.506842 0.264341 5 1 0 -8.022650 1.406337 0.119745 6 1 0 -6.419486 0.478632 0.119745 7 6 0 -7.782861 -1.753898 2.395020 8 1 0 -8.420672 -0.894987 2.375782 9 1 0 -8.209692 -2.734039 2.440175 10 6 0 -6.436304 -1.604615 2.362391 11 1 0 -5.798494 -2.463526 2.381629 12 6 0 -5.821986 -0.193945 2.297402 13 1 0 -4.758810 -0.076079 2.271640 14 6 0 -6.623323 0.898675 2.272728 15 1 0 -7.687186 0.787125 2.298268 16 1 0 -6.190671 1.876259 2.227551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 0.971392 0.000000 3 H 1.169584 1.852234 0.000000 4 C 1.515708 2.145163 2.172784 0.000000 5 H 2.265703 3.055514 2.427032 1.086129 0.000000 6 H 2.166604 2.427032 3.050630 1.022497 1.852234 7 C 2.200000 2.283992 2.898845 3.126391 3.901468 8 H 1.977862 2.498775 2.406637 2.720687 3.247186 9 H 2.770825 2.636411 3.253821 3.980381 4.749957 10 C 2.676883 2.541371 3.699429 3.138489 4.075756 11 H 3.441448 3.030034 4.477385 3.996511 5.003882 12 C 3.030034 3.172078 4.079415 2.685959 3.485113 13 H 3.905698 3.908935 5.004949 3.392834 4.181012 14 C 2.942371 3.466424 3.741528 2.200000 2.617475 15 H 2.517564 3.250049 3.056409 2.069031 2.289524 16 H 3.784041 4.332584 4.508617 2.696051 2.831929 6 7 8 9 10 6 H 0.000000 7 C 3.466966 0.000000 8 H 3.313801 1.070000 0.000000 9 H 4.348619 1.070000 1.852234 0.000000 10 C 3.060991 1.355200 2.107479 2.103938 0.000000 11 H 3.762718 2.107479 3.055514 2.427032 1.070000 12 C 2.356174 2.507591 2.692725 3.489068 1.540000 13 H 2.774203 3.460518 3.753756 4.359099 2.271265 14 C 2.203025 2.897521 2.541320 3.967520 2.511867 15 H 2.539329 2.544663 1.836712 3.562547 2.699859 16 H 2.539403 3.967512 3.560152 5.037510 3.492135 11 12 13 14 15 11 H 0.000000 12 C 2.271265 0.000000 13 H 2.606328 1.070000 0.000000 14 C 3.463611 1.355200 2.103938 0.000000 15 H 3.760431 2.107479 3.053066 1.070000 0.000000 16 H 4.360193 2.103938 2.421527 1.070000 1.852234 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.921599 -1.320016 -0.215024 2 1 0 -0.457435 -1.627207 -1.011132 3 1 0 -1.587584 -2.068498 0.388438 4 6 0 -1.683071 -0.012828 -0.308765 5 1 0 -2.562321 0.152705 0.307024 6 1 0 -1.432172 0.593997 -1.092546 7 6 0 1.132977 -1.078132 0.533447 8 1 0 0.350670 -0.930205 1.248300 9 1 0 1.663453 -2.007032 0.508154 10 6 0 1.454237 -0.093035 -0.340018 11 1 0 2.236544 -0.240961 -1.054871 12 6 0 0.690748 1.243887 -0.303615 13 1 0 0.944399 2.021672 -0.993261 14 6 0 -0.301280 1.438661 0.598888 15 1 0 -0.559428 0.664600 1.291050 16 1 0 -0.828197 2.369703 0.619368 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1771617 3.7807866 2.3611622 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 141.7220105489 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.192829636809 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0090 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=1.59D-02 Max=9.03D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.81D-03 Max=2.98D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.86D-04 Max=5.25D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.30D-04 Max=1.17D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.01D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=3.13D-06 Max=1.73D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.04D-07 Max=4.84D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=8.17D-08 Max=6.69D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 13 RMS=1.35D-08 Max=9.50D-08 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.15D-09 Max=1.37D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.35424 -1.13979 -1.12900 -0.87167 -0.82798 Alpha occ. eigenvalues -- -0.70260 -0.62610 -0.58083 -0.53795 -0.51365 Alpha occ. eigenvalues -- -0.49251 -0.46359 -0.44541 -0.44301 -0.42871 Alpha occ. eigenvalues -- -0.33630 -0.30900 Alpha virt. eigenvalues -- 0.01756 0.02684 0.09069 0.14541 0.15597 Alpha virt. eigenvalues -- 0.15994 0.16774 0.16918 0.17431 0.18479 Alpha virt. eigenvalues -- 0.19138 0.19702 0.19881 0.20717 0.21260 Alpha virt. eigenvalues -- 0.21713 0.22269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.246537 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.885421 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.899528 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.241672 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.881281 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.885654 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.176637 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.866800 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.887747 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.164721 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.874207 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158265 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.874794 0.000000 0.000000 0.000000 14 C 0.000000 4.196486 0.000000 0.000000 15 H 0.000000 0.000000 0.872433 0.000000 16 H 0.000000 0.000000 0.000000 0.887818 Mulliken charges: 1 1 C -0.246537 2 H 0.114579 3 H 0.100472 4 C -0.241672 5 H 0.118719 6 H 0.114346 7 C -0.176637 8 H 0.133200 9 H 0.112253 10 C -0.164721 11 H 0.125793 12 C -0.158265 13 H 0.125206 14 C -0.196486 15 H 0.127567 16 H 0.112182 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031485 4 C -0.008607 7 C 0.068817 10 C -0.038928 12 C -0.033059 14 C 0.043263 APT charges: 1 1 C -0.246537 2 H 0.114579 3 H 0.100472 4 C -0.241672 5 H 0.118719 6 H 0.114346 7 C -0.176637 8 H 0.133200 9 H 0.112253 10 C -0.164721 11 H 0.125793 12 C -0.158265 13 H 0.125206 14 C -0.196486 15 H 0.127567 16 H 0.112182 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031485 4 C -0.008607 7 C 0.068817 10 C -0.038928 12 C -0.033059 14 C 0.043263 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5429 Y= -0.1437 Z= -0.0400 Tot= 0.5630 N-N= 1.417220105489D+02 E-N=-2.393073274161D+02 KE=-2.134636009231D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 51.653 -10.199 58.802 -10.685 -8.560 27.630 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 -0.034827330 0.224392146 -0.056984029 2 1 0.049103467 -0.089070502 -0.027460063 3 1 0.032292174 -0.014075540 0.024641724 4 6 -0.107506707 -0.129511646 -0.000612425 5 1 -0.001431488 0.001683602 0.004017671 6 1 0.053682083 0.005209362 -0.019651550 7 6 0.035234182 -0.000239053 0.007130676 8 1 -0.023163280 0.011677592 0.017711031 9 1 -0.012101399 -0.016190035 -0.000192924 10 6 0.015933637 0.083126215 0.006034708 11 1 0.017050115 -0.009171014 -0.000188563 12 6 -0.047949383 -0.068404290 0.016833826 13 1 0.018669641 -0.006423207 -0.000337177 14 6 0.023565218 -0.023259200 0.010965827 15 1 -0.022541084 0.010242302 0.018162176 16 1 0.003990154 0.020013268 -0.000070906 ------------------------------------------------------------------- Cartesian Forces: Max 0.224392146 RMS 0.049978415 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.129145062 RMS 0.026711245 Search for a saddle point. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03092 0.00022 0.00744 0.01329 0.01638 Eigenvalues --- 0.01978 0.02031 0.02164 0.02411 0.02669 Eigenvalues --- 0.03065 0.03165 0.03571 0.04338 0.04623 Eigenvalues --- 0.06472 0.06735 0.07242 0.09472 0.09918 Eigenvalues --- 0.10012 0.10655 0.11144 0.11248 0.16533 Eigenvalues --- 0.17151 0.17577 0.22255 0.26210 0.34617 Eigenvalues --- 0.34830 0.37233 0.38365 0.38881 0.41003 Eigenvalues --- 0.41037 0.41816 0.41951 0.49708 0.60292 Eigenvalues --- 0.69451 0.77085 Eigenvectors required to have negative eigenvalues: A16 A3 D8 D3 A12 1 -0.33453 0.31788 0.29761 -0.26974 0.26720 A26 D19 D26 D1 D5 1 -0.26300 -0.24830 0.23709 -0.22897 0.20449 RFO step: Lambda0=3.176662916D-02 Lambda=-1.20959538D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.463 Iteration 1 RMS(Cart)= 0.05112751 RMS(Int)= 0.00241591 Iteration 2 RMS(Cart)= 0.00232224 RMS(Int)= 0.00078346 Iteration 3 RMS(Cart)= 0.00000685 RMS(Int)= 0.00078343 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.83566 0.10510 0.00000 0.07432 0.07432 1.90998 R2 2.21019 -0.03902 0.00000 -0.04755 -0.04755 2.16264 R3 2.86427 -0.12915 0.00000 -0.09028 -0.09016 2.77411 R4 3.73762 0.03608 0.00000 0.06403 0.06388 3.80150 R5 2.05249 0.00164 0.00000 0.00378 0.00378 2.05627 R6 1.93224 0.05576 0.00000 0.04689 0.04689 1.97913 R7 3.90990 0.03840 0.00000 0.03964 0.03980 3.94970 R8 2.02201 0.02741 0.00000 0.00976 0.00984 2.03184 R9 2.02201 0.01965 0.00000 0.01551 0.01551 2.03752 R10 2.56096 0.00221 0.00000 0.02173 0.02166 2.58262 R11 2.02201 0.01752 0.00000 0.01946 0.01946 2.04146 R12 2.91018 -0.07876 0.00000 -0.13525 -0.13537 2.77480 R13 2.02201 0.01785 0.00000 0.01961 0.01961 2.04161 R14 2.56096 0.00300 0.00000 0.01926 0.01920 2.58015 R15 2.02201 0.02766 0.00000 0.01286 0.01291 2.03492 R16 2.02201 0.01990 0.00000 0.01547 0.01547 2.03748 A1 2.08584 -0.00470 0.00000 -0.03046 -0.02954 2.05630 A2 2.05116 -0.00330 0.00000 -0.02541 -0.02600 2.02516 A3 1.94046 -0.00070 0.00000 0.10878 0.10936 2.04983 A4 1.87314 0.01847 0.00000 0.03785 0.03769 1.91082 A5 1.68170 -0.01511 0.00000 -0.06642 -0.06533 1.61637 A6 1.77108 0.00368 0.00000 -0.02760 -0.02780 1.74328 A7 2.09794 0.00079 0.00000 -0.00083 -0.00132 2.09662 A8 2.02190 0.00157 0.00000 -0.00767 -0.01084 2.01106 A9 1.53250 0.00870 0.00000 0.02800 0.02762 1.56012 A10 2.14455 -0.00316 0.00000 -0.00994 -0.01078 2.13377 A11 1.52213 -0.00712 0.00000 -0.03925 -0.03911 1.48302 A12 1.83914 0.00302 0.00000 0.10275 0.10294 1.94208 A13 2.09241 -0.00492 0.00000 0.00588 0.00555 2.09797 A14 2.09836 0.00049 0.00000 -0.00689 -0.00909 2.08926 A15 2.09241 0.00443 0.00000 0.00102 0.00075 2.09316 A16 1.51954 0.04229 0.00000 -0.09041 -0.09045 1.42910 A17 2.09836 0.00607 0.00000 -0.01266 -0.01220 2.08616 A18 2.09241 0.00450 0.00000 0.01167 0.00985 2.10227 A19 2.09241 -0.01058 0.00000 0.00099 0.00142 2.09384 A20 2.09241 -0.00996 0.00000 0.00161 0.00201 2.09442 A21 2.09836 0.00286 0.00000 0.00773 0.00586 2.10422 A22 2.09241 0.00710 0.00000 -0.00933 -0.00892 2.08349 A23 2.09836 -0.00111 0.00000 -0.00745 -0.00971 2.08865 A24 2.09241 0.00506 0.00000 0.00396 0.00368 2.09609 A25 2.09241 -0.00395 0.00000 0.00348 0.00318 2.09559 A26 1.43811 0.05060 0.00000 -0.05214 -0.05187 1.38624 D1 2.62705 0.00414 0.00000 -0.06846 -0.06813 2.55892 D2 -0.31336 0.00872 0.00000 0.03019 0.03013 -0.28323 D3 -2.16405 0.00092 0.00000 -0.09749 -0.09719 -2.26124 D4 0.21670 -0.00601 0.00000 -0.03765 -0.03771 0.17899 D5 -2.72371 -0.00142 0.00000 0.06100 0.06055 -2.66316 D6 1.70879 -0.00923 0.00000 -0.06668 -0.06676 1.64202 D7 -1.53672 0.00413 0.00000 0.03390 0.03401 -1.50272 D8 1.80605 0.00872 0.00000 0.13254 0.13227 1.93832 D9 -0.04464 0.00091 0.00000 0.00487 0.00495 -0.03969 D10 0.14009 0.01147 0.00000 -0.00355 -0.00206 0.13803 D11 2.32309 -0.00254 0.00000 -0.03074 -0.03181 2.29128 D12 -2.05478 0.01349 0.00000 -0.01351 -0.01213 -2.06691 D13 2.14457 -0.00493 0.00000 0.00557 0.00632 2.15088 D14 -2.03740 -0.00430 0.00000 0.00539 0.00508 -2.03232 D15 0.11601 -0.00935 0.00000 -0.00403 -0.00629 0.10972 D16 -1.75177 0.01694 0.00000 0.01215 0.01153 -1.74024 D17 1.38982 0.02554 0.00000 0.09240 0.09184 1.48166 D18 3.14159 -0.00270 0.00000 -0.06773 -0.06789 3.07371 D19 0.00000 0.00062 0.00000 -0.11395 -0.11409 -0.11409 D20 0.00000 0.00590 0.00000 0.01252 0.01220 0.01220 D21 3.14159 0.00922 0.00000 -0.03370 -0.03401 3.10758 D22 -3.14159 -0.00246 0.00000 0.04176 0.04200 -3.09959 D23 0.00000 -0.00126 0.00000 -0.00761 -0.00766 -0.00766 D24 0.00000 0.00084 0.00000 -0.00431 -0.00441 -0.00441 D25 3.14159 0.00204 0.00000 -0.05367 -0.05407 3.08752 D26 0.00000 0.00157 0.00000 0.11290 0.11293 0.11293 D27 3.14159 -0.00595 0.00000 0.03182 0.03190 -3.10969 D28 3.14159 0.00277 0.00000 0.06354 0.06357 -3.07802 D29 0.00000 -0.00475 0.00000 -0.01754 -0.01745 -0.01745 D30 -1.45630 -0.01689 0.00000 -0.05022 -0.04999 -1.50630 D31 1.68529 -0.00937 0.00000 0.03085 0.03101 1.71629 Item Value Threshold Converged? Maximum Force 0.129145 0.000450 NO RMS Force 0.026711 0.000300 NO Maximum Displacement 0.170609 0.001800 NO RMS Displacement 0.051848 0.001200 NO Predicted change in Energy=-3.477468D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.100721 -0.834098 0.428425 2 1 0 -7.612563 -1.624087 0.029463 3 1 0 -9.215214 -0.721220 0.194199 4 6 0 -7.437540 0.468517 0.292786 5 1 0 -8.030111 1.373181 0.172501 6 1 0 -6.421702 0.428152 0.041189 7 6 0 -7.787816 -1.714881 2.356701 8 1 0 -8.425555 -0.851101 2.413621 9 1 0 -8.214364 -2.705125 2.358433 10 6 0 -6.430448 -1.557088 2.377228 11 1 0 -5.793082 -2.429305 2.383633 12 6 0 -5.836521 -0.214962 2.332086 13 1 0 -4.762521 -0.099973 2.309417 14 6 0 -6.630443 0.893504 2.260017 15 1 0 -7.699187 0.789905 2.341380 16 1 0 -6.185926 1.873803 2.197538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.010719 0.000000 3 H 1.144420 1.846834 0.000000 4 C 1.467996 2.116356 2.141335 0.000000 5 H 2.223187 3.029591 2.406544 1.088129 0.000000 6 H 2.135961 2.372756 3.024595 1.047310 1.870107 7 C 2.142881 2.335593 2.775112 3.024841 3.790193 8 H 2.011668 2.634895 2.359293 2.686169 3.182204 9 H 2.690463 2.637216 3.101853 3.865534 4.630856 10 C 2.666527 2.629428 3.635824 3.076070 4.000778 11 H 3.419463 3.082370 4.407058 3.933606 4.934805 12 C 3.022228 3.231414 4.030190 2.681259 3.463790 13 H 3.901365 3.955231 4.968558 3.397897 4.172977 14 C 2.915657 3.504026 3.681844 2.168413 2.558687 15 H 2.541262 3.343624 3.031868 2.090092 2.270189 16 H 3.758847 4.355580 4.463642 2.677582 2.784316 6 7 8 9 10 6 H 0.000000 7 C 3.438088 0.000000 8 H 3.358622 1.075206 0.000000 9 H 4.289601 1.078207 1.866830 0.000000 10 C 3.065670 1.366663 2.116647 2.121485 0.000000 11 H 3.747968 2.118983 3.069452 2.437071 1.080295 12 C 2.450355 2.461284 2.667287 3.443218 1.468363 13 H 2.859485 3.429660 3.740704 4.324863 2.215798 14 C 2.276691 2.855264 2.507921 3.933017 2.461532 15 H 2.655882 2.506401 1.796032 3.532837 2.668213 16 H 2.606787 3.933197 3.533799 5.010692 3.444284 11 12 13 14 15 11 H 0.000000 12 C 2.215369 0.000000 13 H 2.548206 1.080375 0.000000 14 C 3.428923 1.365358 2.116263 0.000000 15 H 3.741435 2.116452 3.068699 1.076832 0.000000 16 H 4.325009 2.122057 2.436060 1.078186 1.866946 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 -1.244303 -1.004212 -0.213720 2 1 0 -0.952808 -1.446086 -1.074725 3 1 0 -2.024625 -1.544080 0.426075 4 6 0 -1.586275 0.420517 -0.304352 5 1 0 -2.368377 0.835768 0.328032 6 1 0 -1.250207 0.906057 -1.169319 7 6 0 0.739784 -1.323885 0.530017 8 1 0 0.085592 -0.944806 1.294477 9 1 0 0.962636 -2.377640 0.480330 10 6 0 1.362720 -0.454337 -0.320633 11 1 0 2.067775 -0.832666 -1.046444 12 6 0 1.036559 0.977055 -0.291881 13 1 0 1.504679 1.651985 -0.993695 14 6 0 0.100748 1.458536 0.577967 15 1 0 -0.325859 0.803297 1.318397 16 1 0 -0.154206 2.506130 0.572486 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2875200 3.8640065 2.4253359 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 142.3939654618 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990079 0.002844 0.002455 0.140460 Ang= 16.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.158291902266 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0074 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 -0.020292284 0.149199441 -0.043522393 2 1 0.029789558 -0.058893017 -0.020197598 3 1 0.020787410 -0.012386128 0.019770554 4 6 -0.066811407 -0.091821800 0.000818690 5 1 0.000443128 0.002979044 0.003709662 6 1 0.034109692 0.007058489 -0.016110477 7 6 0.026071230 0.000248564 -0.000357482 8 1 -0.021255431 0.006389782 0.019660227 9 1 -0.009066612 -0.009945014 -0.001033769 10 6 0.008400226 0.047350554 0.005852240 11 1 0.011582560 -0.006534669 0.000108360 12 6 -0.028621223 -0.038215421 0.010530504 13 1 0.012829646 -0.004310757 0.000098198 14 6 0.017020027 -0.016939788 0.003290348 15 1 -0.016524049 0.012504036 0.018031762 16 1 0.001537529 0.013316683 -0.000648828 ------------------------------------------------------------------- Cartesian Forces: Max 0.149199441 RMS 0.033247410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081982683 RMS 0.017246597 Search for a saddle point. Step number 2 out of a maximum of 83 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 --- -0.04874 0.00023 0.00748 0.01332 0.01645 Eigenvalues --- 0.01980 0.02052 0.02163 0.02445 0.02676 Eigenvalues --- 0.03084 0.03163 0.03558 0.04331 0.04630 Eigenvalues --- 0.06508 0.06727 0.07356 0.09450 0.09938 Eigenvalues --- 0.09966 0.10632 0.11130 0.11236 0.16534 Eigenvalues --- 0.17461 0.17667 0.22306 0.26205 0.34609 Eigenvalues --- 0.36515 0.37276 0.38511 0.38958 0.40976 Eigenvalues --- 0.41034 0.41859 0.41954 0.49662 0.60087 Eigenvalues --- 0.69431 0.77081 Eigenvectors required to have negative eigenvalues: A16 A3 D8 A26 A12 1 0.34852 -0.30902 -0.29297 0.27165 -0.26456 D3 D19 D26 D1 R3 1 0.26012 0.25970 -0.24725 0.21892 -0.21515 RFO step: Lambda0=1.466982587D-02 Lambda=-6.55530460D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.574 Iteration 1 RMS(Cart)= 0.04978440 RMS(Int)= 0.00235934 Iteration 2 RMS(Cart)= 0.00231981 RMS(Int)= 0.00079378 Iteration 3 RMS(Cart)= 0.00000616 RMS(Int)= 0.00079376 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90998 0.06839 0.00000 0.07008 0.07008 1.98006 R2 2.16264 -0.02551 0.00000 -0.04458 -0.04458 2.11806 R3 2.77411 -0.08198 0.00000 -0.08702 -0.08686 2.68725 R4 3.80150 0.02737 0.00000 0.11264 0.11237 3.91387 R5 2.05627 0.00183 0.00000 0.00629 0.00629 2.06255 R6 1.97913 0.03668 0.00000 0.04434 0.04434 2.02346 R7 3.94970 0.02797 0.00000 0.08158 0.08189 4.03160 R8 2.03184 0.01831 0.00000 0.01022 0.01043 2.04228 R9 2.03752 0.01272 0.00000 0.01489 0.01489 2.05240 R10 2.58262 0.00337 0.00000 0.01786 0.01783 2.60045 R11 2.04146 0.01211 0.00000 0.01830 0.01830 2.05976 R12 2.77480 -0.04311 0.00000 -0.08462 -0.08480 2.69000 R13 2.04161 0.01229 0.00000 0.01837 0.01837 2.05998 R14 2.58015 0.00341 0.00000 0.01514 0.01499 2.59514 R15 2.03492 0.01811 0.00000 0.01237 0.01234 2.04726 R16 2.03748 0.01278 0.00000 0.01451 0.01451 2.05199 A1 2.05630 -0.00461 0.00000 -0.03018 -0.02964 2.02666 A2 2.02516 -0.00047 0.00000 -0.00321 -0.00428 2.02089 A3 2.04983 -0.00303 0.00000 0.06864 0.06871 2.11853 A4 1.91082 0.01699 0.00000 0.06454 0.06390 1.97472 A5 1.61637 -0.01312 0.00000 -0.09318 -0.09138 1.52499 A6 1.74328 0.00337 0.00000 -0.01629 -0.01586 1.72742 A7 2.09662 0.00216 0.00000 0.00619 0.00637 2.10299 A8 2.01106 0.00188 0.00000 0.00600 0.00327 2.01433 A9 1.56012 0.00859 0.00000 0.03773 0.03737 1.59750 A10 2.13377 -0.00453 0.00000 -0.03146 -0.03101 2.10276 A11 1.48302 -0.00677 0.00000 -0.05085 -0.05082 1.43220 A12 1.94208 0.00068 0.00000 0.08002 0.07905 2.02113 A13 2.09797 -0.00444 0.00000 -0.00830 -0.00888 2.08908 A14 2.08926 0.00037 0.00000 -0.00065 -0.00260 2.08666 A15 2.09316 0.00363 0.00000 0.00309 0.00256 2.09572 A16 1.42910 0.02491 0.00000 -0.09913 -0.09915 1.32994 A17 2.08616 0.00355 0.00000 -0.00528 -0.00494 2.08121 A18 2.10227 0.00411 0.00000 0.00929 0.00762 2.10989 A19 2.09384 -0.00763 0.00000 -0.00597 -0.00568 2.08816 A20 2.09442 -0.00717 0.00000 -0.00589 -0.00550 2.08892 A21 2.10422 0.00276 0.00000 0.00540 0.00359 2.10780 A22 2.08349 0.00440 0.00000 -0.00165 -0.00132 2.08218 A23 2.08865 -0.00123 0.00000 -0.00250 -0.00462 2.08403 A24 2.09609 0.00439 0.00000 0.00715 0.00684 2.10293 A25 2.09559 -0.00353 0.00000 -0.01017 -0.01040 2.08520 A26 1.38624 0.03054 0.00000 -0.06034 -0.06061 1.32564 D1 2.55892 0.00504 0.00000 -0.03043 -0.03028 2.52864 D2 -0.28323 0.00754 0.00000 0.04237 0.04266 -0.24057 D3 -2.26124 0.00206 0.00000 -0.06773 -0.06768 -2.32892 D4 0.17899 -0.00584 0.00000 -0.05110 -0.05161 0.12738 D5 -2.66316 -0.00333 0.00000 0.02170 0.02133 -2.64183 D6 1.64202 -0.00882 0.00000 -0.08841 -0.08901 1.55301 D7 -1.50272 0.00346 0.00000 0.04200 0.04222 -1.46050 D8 1.93832 0.00596 0.00000 0.11480 0.11515 2.05348 D9 -0.03969 0.00047 0.00000 0.00470 0.00481 -0.03487 D10 0.13803 0.01068 0.00000 0.02234 0.02381 0.16184 D11 2.29128 -0.00458 0.00000 -0.04724 -0.04855 2.24273 D12 -2.06691 0.01050 0.00000 -0.00204 -0.00094 -2.06785 D13 2.15088 -0.00394 0.00000 -0.00075 0.00028 2.15116 D14 -2.03232 -0.00226 0.00000 0.00464 0.00487 -2.02744 D15 0.10972 -0.00982 0.00000 -0.03844 -0.04114 0.06858 D16 -1.74024 0.01004 0.00000 -0.00051 -0.00071 -1.74095 D17 1.48166 0.01626 0.00000 0.08334 0.08271 1.56437 D18 3.07371 -0.00294 0.00000 -0.07617 -0.07644 2.99726 D19 -0.11409 -0.00222 0.00000 -0.12538 -0.12565 -0.23974 D20 0.01220 0.00364 0.00000 0.00797 0.00783 0.02003 D21 3.10758 0.00437 0.00000 -0.04124 -0.04137 3.06621 D22 -3.09959 -0.00047 0.00000 0.04549 0.04523 -3.05436 D23 -0.00766 -0.00066 0.00000 -0.00491 -0.00515 -0.01281 D24 -0.00441 0.00056 0.00000 -0.00392 -0.00415 -0.00856 D25 3.08752 0.00036 0.00000 -0.05432 -0.05453 3.03300 D26 0.11293 0.00343 0.00000 0.11913 0.11898 0.23190 D27 -3.10969 -0.00208 0.00000 0.04032 0.04015 -3.06954 D28 -3.07802 0.00291 0.00000 0.06893 0.06867 -3.00935 D29 -0.01745 -0.00260 0.00000 -0.00989 -0.01015 -0.02760 D30 -1.50630 -0.00972 0.00000 -0.04327 -0.04298 -1.54927 D31 1.71629 -0.00459 0.00000 0.03470 0.03423 1.75052 Item Value Threshold Converged? Maximum Force 0.081983 0.000450 NO RMS Force 0.017247 0.000300 NO Maximum Displacement 0.168657 0.001800 NO RMS Displacement 0.050220 0.001200 NO Predicted change in Energy=-2.385252D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.081096 -0.830696 0.424506 2 1 0 -7.595199 -1.633184 -0.042189 3 1 0 -9.190836 -0.773231 0.278121 4 6 0 -7.436556 0.431991 0.313325 5 1 0 -8.023839 1.347592 0.223602 6 1 0 -6.422270 0.401638 -0.028515 7 6 0 -7.799661 -1.682924 2.317713 8 1 0 -8.445729 -0.828890 2.463284 9 1 0 -8.228214 -2.679703 2.269183 10 6 0 -6.434924 -1.521755 2.389575 11 1 0 -5.793334 -2.402823 2.378026 12 6 0 -5.849845 -0.224359 2.361940 13 1 0 -4.764856 -0.121826 2.337553 14 6 0 -6.633653 0.897479 2.247728 15 1 0 -7.703874 0.815866 2.394839 16 1 0 -6.179831 1.880046 2.159925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.047801 0.000000 3 H 1.120827 1.840700 0.000000 4 C 1.422031 2.101549 2.128684 0.000000 5 H 2.188283 3.023145 2.421311 1.091457 0.000000 6 H 2.115556 2.348712 3.023127 1.070771 1.877076 7 C 2.095169 2.369265 2.631130 2.936372 3.690472 8 H 2.071130 2.765445 2.309377 2.688973 3.151387 9 H 2.615971 2.615024 2.919864 3.759620 4.521646 10 C 2.654984 2.696689 3.551560 3.021788 3.930552 11 H 3.394360 3.113921 4.313722 3.872898 4.866448 12 C 3.016584 3.287991 3.975649 2.673064 3.430710 13 H 3.893545 3.994773 4.924925 3.397380 4.153185 14 C 2.899279 3.545779 3.634530 2.145517 2.496458 15 H 2.595318 3.456698 3.035915 2.133428 2.258181 16 H 3.738263 4.381251 4.432518 2.661982 2.726393 6 7 8 9 10 6 H 0.000000 7 C 3.427446 0.000000 8 H 3.437680 1.080726 0.000000 9 H 4.246824 1.086085 1.873633 0.000000 10 C 3.089783 1.376098 2.128105 2.138043 0.000000 11 H 3.748600 2.132426 3.085407 2.452988 1.089978 12 C 2.536497 2.435395 2.667272 3.419643 1.423487 13 H 2.935866 3.412838 3.750276 4.306072 2.179824 14 C 2.339192 2.832482 2.512057 3.916544 2.431524 15 H 2.772496 2.501814 1.805617 3.536909 2.659837 16 H 2.652119 3.917078 3.544665 4.999912 3.419073 11 12 13 14 15 11 H 0.000000 12 C 2.179256 0.000000 13 H 2.502469 1.090096 0.000000 14 C 3.408095 1.373288 2.130599 0.000000 15 H 3.743047 2.126164 3.085510 1.083363 0.000000 16 H 4.305800 2.139678 2.457885 1.085865 1.873598 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 -1.441764 -0.668131 -0.214854 2 1 0 -1.322159 -1.181377 -1.120481 3 1 0 -2.241579 -1.053914 0.469045 4 6 0 -1.415897 0.751113 -0.299994 5 1 0 -2.046081 1.356735 0.353740 6 1 0 -1.051936 1.149401 -1.224899 7 6 0 0.361126 -1.435178 0.527412 8 1 0 -0.111965 -0.922042 1.352546 9 1 0 0.285795 -2.515996 0.451659 10 6 0 1.210631 -0.743051 -0.305023 11 1 0 1.789065 -1.289861 -1.049647 12 6 0 1.256160 0.679550 -0.283755 13 1 0 1.875182 1.210760 -1.006898 14 6 0 0.441664 1.395989 0.558404 15 1 0 -0.079606 0.883278 1.357829 16 1 0 0.431757 2.481262 0.523967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3702049 3.9231621 2.4755744 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 142.8470488496 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992611 0.003405 0.000146 0.121295 Ang= 13.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.134839499422 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0063 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 -0.013104679 0.074277484 -0.028982412 2 1 0.015401812 -0.035004592 -0.010997788 3 1 0.009494793 -0.008371707 0.013487237 4 6 -0.028178954 -0.045780531 -0.000139502 5 1 0.001103337 0.002947172 0.002553215 6 1 0.018102005 0.007759431 -0.010608035 7 6 0.015991700 0.001647852 -0.008706591 8 1 -0.017661800 0.002449705 0.019570737 9 1 -0.005856344 -0.004928291 -0.000498706 10 6 0.003881343 0.017217304 0.005225685 11 1 0.006457869 -0.003686642 0.000687278 12 6 -0.010621605 -0.014792808 0.005999392 13 1 0.007135940 -0.002447870 0.000651315 14 6 0.008932239 -0.011077798 -0.004000302 15 1 -0.011087623 0.012476322 0.016507427 16 1 0.000009967 0.007314968 -0.000748950 ------------------------------------------------------------------- Cartesian Forces: Max 0.074277484 RMS 0.017439491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038850000 RMS 0.008782478 Search for a saddle point. Step number 3 out of a maximum of 83 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 --- -0.06734 0.00024 0.00759 0.01338 0.01644 Eigenvalues --- 0.01972 0.02098 0.02161 0.02511 0.02708 Eigenvalues --- 0.03129 0.03168 0.03504 0.04299 0.04645 Eigenvalues --- 0.06560 0.06710 0.07605 0.09367 0.09861 Eigenvalues --- 0.09961 0.10578 0.11095 0.11196 0.16485 Eigenvalues --- 0.17495 0.17945 0.22465 0.26215 0.34545 Eigenvalues --- 0.37027 0.37632 0.38721 0.39760 0.40944 Eigenvalues --- 0.41026 0.41867 0.41980 0.49601 0.59823 Eigenvalues --- 0.69365 0.77087 Eigenvectors required to have negative eigenvalues: A16 A3 D8 A26 D19 1 0.36065 -0.28824 -0.28607 0.28336 0.27753 D26 A12 D3 R3 D1 1 -0.26159 -0.25551 0.24519 -0.24046 0.20159 RFO step: Lambda0=1.303875151D-03 Lambda=-2.81714679D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.675 Iteration 1 RMS(Cart)= 0.03606443 RMS(Int)= 0.00192448 Iteration 2 RMS(Cart)= 0.00201525 RMS(Int)= 0.00085963 Iteration 3 RMS(Cart)= 0.00000307 RMS(Int)= 0.00085962 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98006 0.03885 0.00000 0.05207 0.05207 2.03213 R2 2.11806 -0.01159 0.00000 -0.02593 -0.02593 2.09212 R3 2.68725 -0.03159 0.00000 -0.05970 -0.05979 2.62746 R4 3.91387 0.01764 0.00000 0.17011 0.16994 4.08381 R5 2.06255 0.00167 0.00000 0.00696 0.00696 2.06952 R6 2.02346 0.02031 0.00000 0.03154 0.03154 2.05501 R7 4.03160 0.01772 0.00000 0.14219 0.14234 4.17393 R8 2.04228 0.01148 0.00000 0.01537 0.01546 2.05774 R9 2.05240 0.00686 0.00000 0.01185 0.01185 2.06425 R10 2.60045 0.00487 0.00000 0.00250 0.00261 2.60306 R11 2.05976 0.00677 0.00000 0.01229 0.01229 2.07205 R12 2.69000 -0.01455 0.00000 -0.00962 -0.00955 2.68045 R13 2.05998 0.00686 0.00000 0.01232 0.01232 2.07230 R14 2.59514 0.00500 0.00000 0.00130 0.00127 2.59641 R15 2.04726 0.01045 0.00000 0.01315 0.01300 2.06026 R16 2.05199 0.00668 0.00000 0.01115 0.01115 2.06314 A1 2.02666 -0.00385 0.00000 -0.01037 -0.01535 2.01131 A2 2.02089 0.00119 0.00000 0.03215 0.03009 2.05098 A3 2.11853 -0.00360 0.00000 -0.03372 -0.03372 2.08481 A4 1.97472 0.01200 0.00000 0.06757 0.06538 2.04011 A5 1.52499 -0.00933 0.00000 -0.09519 -0.09478 1.43020 A6 1.72742 0.00225 0.00000 0.01279 0.01379 1.74121 A7 2.10299 0.00229 0.00000 0.01075 0.01105 2.11404 A8 2.01433 0.00236 0.00000 0.03735 0.03682 2.05115 A9 1.59750 0.00532 0.00000 0.02960 0.02928 1.62678 A10 2.10276 -0.00462 0.00000 -0.04298 -0.04310 2.05965 A11 1.43220 -0.00463 0.00000 -0.04540 -0.04558 1.38661 A12 2.02113 -0.00033 0.00000 0.00234 0.00096 2.02209 A13 2.08908 -0.00405 0.00000 -0.02871 -0.02924 2.05984 A14 2.08666 0.00095 0.00000 0.01345 0.01264 2.09930 A15 2.09572 0.00233 0.00000 0.00535 0.00468 2.10040 A16 1.32994 0.00907 0.00000 -0.06367 -0.06382 1.26613 A17 2.08121 0.00198 0.00000 0.00769 0.00758 2.08880 A18 2.10989 0.00244 0.00000 0.00647 0.00632 2.11621 A19 2.08816 -0.00447 0.00000 -0.01656 -0.01666 2.07151 A20 2.08892 -0.00433 0.00000 -0.01686 -0.01681 2.07211 A21 2.10780 0.00190 0.00000 0.00536 0.00509 2.11289 A22 2.08218 0.00233 0.00000 0.00931 0.00927 2.09145 A23 2.08403 -0.00029 0.00000 0.01283 0.01212 2.09614 A24 2.10293 0.00290 0.00000 0.00836 0.00817 2.11111 A25 2.08520 -0.00316 0.00000 -0.02783 -0.02786 2.05734 A26 1.32564 0.01245 0.00000 -0.04356 -0.04419 1.28145 D1 2.52864 0.00469 0.00000 0.05109 0.05160 2.58024 D2 -0.24057 0.00564 0.00000 0.04578 0.04670 -0.19387 D3 -2.32892 0.00232 0.00000 0.01521 0.01534 -2.31358 D4 0.12738 -0.00471 0.00000 -0.04961 -0.05055 0.07683 D5 -2.64183 -0.00376 0.00000 -0.05493 -0.05545 -2.69728 D6 1.55301 -0.00709 0.00000 -0.08550 -0.08681 1.46620 D7 -1.46050 0.00260 0.00000 0.03843 0.03876 -1.42174 D8 2.05348 0.00355 0.00000 0.03312 0.03386 2.08734 D9 -0.03487 0.00023 0.00000 0.00255 0.00250 -0.03237 D10 0.16184 0.00804 0.00000 0.04870 0.04669 0.20853 D11 2.24273 -0.00393 0.00000 -0.03764 -0.03583 2.20689 D12 -2.06785 0.00685 0.00000 0.01652 0.01700 -2.05086 D13 2.15116 -0.00313 0.00000 -0.01927 -0.01941 2.13175 D14 -2.02744 -0.00135 0.00000 -0.01040 -0.01080 -2.03824 D15 0.06858 -0.00877 0.00000 -0.07983 -0.07981 -0.01123 D16 -1.74095 0.00391 0.00000 -0.01988 -0.01931 -1.76026 D17 1.56437 0.00905 0.00000 0.04828 0.04801 1.61237 D18 2.99726 -0.00383 0.00000 -0.07045 -0.07064 2.92662 D19 -0.23974 -0.00456 0.00000 -0.10052 -0.10074 -0.34048 D20 0.02003 0.00194 0.00000 0.00121 0.00144 0.02147 D21 3.06621 0.00120 0.00000 -0.02887 -0.02866 3.03755 D22 -3.05436 0.00061 0.00000 0.02795 0.02746 -3.02690 D23 -0.01281 -0.00036 0.00000 0.00304 0.00284 -0.00998 D24 -0.00856 0.00022 0.00000 -0.00093 -0.00105 -0.00961 D25 3.03300 -0.00075 0.00000 -0.02584 -0.02568 3.00732 D26 0.23190 0.00448 0.00000 0.08306 0.08291 0.31481 D27 -3.06954 0.00023 0.00000 0.03266 0.03238 -3.03716 D28 -3.00935 0.00314 0.00000 0.05677 0.05653 -2.95282 D29 -0.02760 -0.00111 0.00000 0.00636 0.00600 -0.02160 D30 -1.54927 -0.00509 0.00000 -0.03146 -0.03137 -1.58064 D31 1.75052 -0.00144 0.00000 0.01512 0.01443 1.76496 Item Value Threshold Converged? Maximum Force 0.038850 0.000450 NO RMS Force 0.008782 0.000300 NO Maximum Displacement 0.111451 0.001800 NO RMS Displacement 0.036215 0.001200 NO Predicted change in Energy=-1.404078D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.070111 -0.815957 0.393044 2 1 0 -7.585310 -1.659507 -0.064973 3 1 0 -9.175796 -0.819230 0.337098 4 6 0 -7.439131 0.419073 0.294283 5 1 0 -8.017446 1.347416 0.238910 6 1 0 -6.415447 0.432463 -0.072411 7 6 0 -7.809576 -1.679176 2.298580 8 1 0 -8.480572 -0.849200 2.514506 9 1 0 -8.240189 -2.679935 2.219253 10 6 0 -6.445800 -1.514506 2.400823 11 1 0 -5.789939 -2.393009 2.381984 12 6 0 -5.856706 -0.224370 2.379038 13 1 0 -4.763295 -0.144653 2.353260 14 6 0 -6.627701 0.904750 2.243316 15 1 0 -7.698784 0.862648 2.442399 16 1 0 -6.167911 1.888413 2.129506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075355 0.000000 3 H 1.107104 1.843195 0.000000 4 C 1.390391 2.114456 2.133361 0.000000 5 H 2.169495 3.052977 2.458815 1.095142 0.000000 6 H 2.124409 2.396867 3.058424 1.087462 1.870952 7 C 2.108101 2.374250 2.540368 2.925249 3.666839 8 H 2.161061 2.848123 2.285900 2.760889 3.196552 9 H 2.615030 2.586084 2.807150 3.735111 4.493432 10 C 2.675356 2.720231 3.492169 3.027035 3.915933 11 H 3.412061 3.122335 4.257036 3.871192 4.852353 12 C 3.032047 3.319771 3.942047 2.695235 3.423369 13 H 3.902324 4.013279 4.897972 3.423050 4.157673 14 C 2.909447 3.580590 3.619193 2.166340 2.478909 15 H 2.674967 3.558237 3.072876 2.208751 2.278576 16 H 3.734606 4.405961 4.426220 2.672640 2.699595 6 7 8 9 10 6 H 0.000000 7 C 3.467594 0.000000 8 H 3.549583 1.088908 0.000000 9 H 4.274158 1.092355 1.869906 0.000000 10 C 3.147775 1.377481 2.143794 2.147330 0.000000 11 H 3.794549 2.143699 3.104901 2.472354 1.096483 12 C 2.598696 2.436521 2.700637 3.425832 1.418435 13 H 2.991078 3.411390 3.786891 4.305161 2.170158 14 C 2.372909 2.841927 2.565738 3.930733 2.431192 15 H 2.855920 2.548298 1.883299 3.590656 2.687482 16 H 2.651321 3.930819 3.604324 5.017190 3.425010 11 12 13 14 15 11 H 0.000000 12 C 2.169668 0.000000 13 H 2.471827 1.096616 0.000000 14 C 3.405332 1.373960 2.142276 0.000000 15 H 3.774472 2.139831 3.104787 1.090241 0.000000 16 H 4.305483 2.150109 2.481203 1.091766 1.869136 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 -1.489878 -0.578834 -0.217196 2 1 0 -1.393806 -1.136221 -1.131788 3 1 0 -2.216206 -0.988319 0.511122 4 6 0 -1.390435 0.805789 -0.295420 5 1 0 -1.952439 1.453108 0.386096 6 1 0 -1.040377 1.232305 -1.232499 7 6 0 0.281559 -1.451515 0.520727 8 1 0 -0.112800 -0.954082 1.405464 9 1 0 0.128812 -2.529060 0.426885 10 6 0 1.174894 -0.801068 -0.301663 11 1 0 1.719333 -1.366778 -1.067062 12 6 0 1.297789 0.611911 -0.283128 13 1 0 1.940594 1.094831 -1.028888 14 6 0 0.520034 1.380247 0.549051 15 1 0 0.017254 0.924719 1.402475 16 1 0 0.545853 2.470317 0.493972 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3624066 3.8845355 2.4613505 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 142.5373473640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999677 0.000265 -0.003344 0.025212 Ang= 2.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.120472030591 A.U. after 14 cycles NFock= 13 Conv=0.17D-08 -V/T= 1.0056 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 -0.007389427 0.035584311 -0.028400491 2 1 0.007152117 -0.017613252 -0.002525322 3 1 0.003164532 -0.004261942 0.008732168 4 6 -0.011768514 -0.022062346 -0.007419008 5 1 0.001030696 0.001537560 0.003103808 6 1 0.007289201 0.005247114 -0.004760939 7 6 0.015987189 0.000526189 0.000570008 8 1 -0.010500501 -0.000087241 0.012667687 9 1 -0.002944011 -0.001677450 -0.000666133 10 6 -0.002652578 0.007763197 0.002889219 11 1 0.002645148 -0.001333264 0.000507863 12 6 -0.007651598 -0.004094627 0.002949009 13 1 0.002766045 -0.001130981 0.000516714 14 6 0.008892127 -0.010023009 0.002081950 15 1 -0.005747096 0.008611929 0.010516661 16 1 -0.000273331 0.003013812 -0.000763194 ------------------------------------------------------------------- Cartesian Forces: Max 0.035584311 RMS 0.009708720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018116487 RMS 0.005335835 Search for a saddle point. Step number 4 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06208 0.00026 0.00763 0.01338 0.01586 Eigenvalues --- 0.01986 0.02034 0.02178 0.02390 0.02642 Eigenvalues --- 0.03078 0.03163 0.03504 0.04258 0.04643 Eigenvalues --- 0.06583 0.06722 0.07360 0.09314 0.09794 Eigenvalues --- 0.09915 0.10511 0.11049 0.11164 0.16420 Eigenvalues --- 0.17504 0.17800 0.22307 0.26153 0.34330 Eigenvalues --- 0.36921 0.37397 0.38684 0.39681 0.40988 Eigenvalues --- 0.41020 0.41818 0.41917 0.49563 0.59609 Eigenvalues --- 0.69284 0.77072 Eigenvectors required to have negative eigenvalues: A3 A16 D8 D3 A12 1 -0.32101 0.31839 -0.28546 0.27192 -0.26506 R3 D1 A26 D5 D19 1 -0.26004 0.25320 0.25240 -0.23582 0.21922 RFO step: Lambda0=4.731850503D-03 Lambda=-1.59395727D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.04522891 RMS(Int)= 0.00188253 Iteration 2 RMS(Cart)= 0.00218009 RMS(Int)= 0.00069361 Iteration 3 RMS(Cart)= 0.00000378 RMS(Int)= 0.00069360 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03213 0.01812 0.00000 0.03759 0.03759 2.06972 R2 2.09212 -0.00359 0.00000 -0.00769 -0.00769 2.08444 R3 2.62746 -0.01295 0.00000 0.02697 0.02704 2.65450 R4 4.08381 0.01616 0.00000 0.18502 0.18496 4.26878 R5 2.06952 0.00060 0.00000 0.00159 0.00159 2.07111 R6 2.05501 0.00853 0.00000 0.01827 0.01827 2.07328 R7 4.17393 0.01488 0.00000 0.13559 0.13567 4.30961 R8 2.05774 0.00611 0.00000 0.00635 0.00649 2.06423 R9 2.06425 0.00275 0.00000 0.00649 0.00649 2.07074 R10 2.60306 -0.00258 0.00000 0.00195 0.00200 2.60506 R11 2.07205 0.00264 0.00000 0.00733 0.00733 2.07938 R12 2.68045 -0.00676 0.00000 -0.02015 -0.02023 2.66022 R13 2.07230 0.00266 0.00000 0.00768 0.00768 2.07998 R14 2.59641 -0.00150 0.00000 0.00293 0.00280 2.59921 R15 2.06026 0.00551 0.00000 0.00669 0.00662 2.06688 R16 2.06314 0.00268 0.00000 0.00622 0.00622 2.06935 A1 2.01131 -0.00248 0.00000 0.00149 0.00144 2.01276 A2 2.05098 0.00040 0.00000 0.00350 0.00240 2.05338 A3 2.08481 -0.00215 0.00000 0.04172 0.04156 2.12637 A4 2.04011 0.00743 0.00000 0.03389 0.03263 2.07273 A5 1.43020 -0.00538 0.00000 -0.08406 -0.08293 1.34728 A6 1.74121 0.00014 0.00000 -0.02099 -0.01997 1.72123 A7 2.11404 0.00249 0.00000 0.00073 0.00119 2.11523 A8 2.05115 0.00069 0.00000 0.00378 0.00186 2.05301 A9 1.62678 0.00293 0.00000 0.02651 0.02616 1.65294 A10 2.05965 -0.00278 0.00000 -0.01496 -0.01403 2.04562 A11 1.38661 -0.00341 0.00000 -0.06328 -0.06308 1.32353 A12 2.02209 -0.00033 0.00000 0.06232 0.06144 2.08353 A13 2.05984 -0.00139 0.00000 -0.01324 -0.01369 2.04615 A14 2.09930 -0.00083 0.00000 -0.00443 -0.00618 2.09313 A15 2.10040 0.00164 0.00000 0.00165 0.00114 2.10155 A16 1.26613 0.01254 0.00000 -0.09084 -0.09118 1.17495 A17 2.08880 0.00017 0.00000 -0.00051 -0.00022 2.08858 A18 2.11621 0.00245 0.00000 -0.00201 -0.00337 2.11284 A19 2.07151 -0.00254 0.00000 -0.00195 -0.00164 2.06987 A20 2.07211 -0.00269 0.00000 -0.00428 -0.00383 2.06828 A21 2.11289 0.00263 0.00000 0.00265 0.00116 2.11405 A22 2.09145 0.00014 0.00000 -0.00253 -0.00212 2.08933 A23 2.09614 -0.00134 0.00000 -0.00038 -0.00242 2.09372 A24 2.11111 0.00161 0.00000 -0.00209 -0.00232 2.10879 A25 2.05734 -0.00074 0.00000 -0.01108 -0.01125 2.04609 A26 1.28145 0.01298 0.00000 -0.07333 -0.07384 1.20761 D1 2.58024 0.00454 0.00000 0.01947 0.01960 2.59984 D2 -0.19387 0.00395 0.00000 0.05422 0.05443 -0.13944 D3 -2.31358 0.00219 0.00000 -0.03857 -0.03849 -2.35207 D4 0.07683 -0.00290 0.00000 -0.04162 -0.04199 0.03485 D5 -2.69728 -0.00349 0.00000 -0.00687 -0.00716 -2.70444 D6 1.46620 -0.00525 0.00000 -0.09966 -0.10008 1.36612 D7 -1.42174 0.00209 0.00000 0.05913 0.05920 -1.36253 D8 2.08734 0.00151 0.00000 0.09387 0.09403 2.18137 D9 -0.03237 -0.00026 0.00000 0.00108 0.00111 -0.03126 D10 0.20853 0.00539 0.00000 0.01654 0.01751 0.22605 D11 2.20689 -0.00068 0.00000 -0.02423 -0.02549 2.18141 D12 -2.05086 0.00622 0.00000 0.00150 0.00303 -2.04782 D13 2.13175 -0.00391 0.00000 -0.01051 -0.01015 2.12160 D14 -2.03824 -0.00175 0.00000 -0.01167 -0.01130 -2.04954 D15 -0.01123 -0.00638 0.00000 -0.05479 -0.05709 -0.06832 D16 -1.76026 0.00484 0.00000 0.00317 0.00342 -1.75684 D17 1.61237 0.00740 0.00000 0.07999 0.07954 1.69191 D18 2.92662 -0.00151 0.00000 -0.08231 -0.08224 2.84438 D19 -0.34048 -0.00088 0.00000 -0.12432 -0.12418 -0.46466 D20 0.02147 0.00151 0.00000 -0.00170 -0.00168 0.01978 D21 3.03755 0.00215 0.00000 -0.04372 -0.04362 2.99393 D22 -3.02690 -0.00066 0.00000 0.03629 0.03614 -2.99076 D23 -0.00998 0.00008 0.00000 -0.00220 -0.00224 -0.01221 D24 -0.00961 0.00016 0.00000 -0.00522 -0.00525 -0.01486 D25 3.00732 0.00090 0.00000 -0.04371 -0.04364 2.96368 D26 0.31481 0.00105 0.00000 0.11595 0.11568 0.43049 D27 -3.03716 -0.00163 0.00000 0.03897 0.03885 -2.99831 D28 -2.95282 0.00160 0.00000 0.07692 0.07672 -2.87610 D29 -0.02160 -0.00107 0.00000 -0.00006 -0.00011 -0.02171 D30 -1.58064 -0.00605 0.00000 -0.06090 -0.06061 -1.64125 D31 1.76496 -0.00373 0.00000 0.01273 0.01250 1.77746 Item Value Threshold Converged? Maximum Force 0.018116 0.000450 NO RMS Force 0.005336 0.000300 NO Maximum Displacement 0.141902 0.001800 NO RMS Displacement 0.045559 0.001200 NO Predicted change in Energy=-6.117691D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.054673 -0.836161 0.367952 2 1 0 -7.571732 -1.682154 -0.132682 3 1 0 -9.156748 -0.871776 0.397140 4 6 0 -7.420707 0.415002 0.291378 5 1 0 -7.999487 1.345698 0.293299 6 1 0 -6.415798 0.450172 -0.147502 7 6 0 -7.821090 -1.660341 2.280870 8 1 0 -8.496494 -0.856809 2.583166 9 1 0 -8.253856 -2.659480 2.157619 10 6 0 -6.458677 -1.502262 2.419459 11 1 0 -5.801947 -2.384563 2.387175 12 6 0 -5.870410 -0.223467 2.401576 13 1 0 -4.772585 -0.150705 2.370249 14 6 0 -6.633712 0.907971 2.231104 15 1 0 -7.692974 0.898425 2.503404 16 1 0 -6.162826 1.885669 2.084410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095249 0.000000 3 H 1.103036 1.857337 0.000000 4 C 1.404702 2.144924 2.163521 0.000000 5 H 2.183834 3.087446 2.503444 1.095986 0.000000 6 H 2.146220 2.425535 3.091438 1.097130 1.871989 7 C 2.095969 2.426497 2.440134 2.902660 3.608121 8 H 2.258939 2.985333 2.283609 2.833217 3.215828 9 H 2.562630 2.581848 2.666531 3.691807 4.425139 10 C 2.683202 2.790103 3.430288 3.021611 3.873697 11 H 3.398468 3.158354 4.183713 3.853611 4.809194 12 C 3.046642 3.383006 3.903599 2.695181 3.382319 13 H 3.905272 4.055271 4.861480 3.413836 4.118961 14 C 2.921039 3.629892 3.591189 2.150563 2.410817 15 H 2.774846 3.690940 3.116504 2.280545 2.275647 16 H 3.732784 4.430562 4.406127 2.638199 2.621635 6 7 8 9 10 6 H 0.000000 7 C 3.510855 0.000000 8 H 3.673424 1.092344 0.000000 9 H 4.285088 1.095791 1.868044 0.000000 10 C 3.225388 1.378538 2.143854 2.151833 0.000000 11 H 3.851899 2.147729 3.103712 2.477930 1.100359 12 C 2.692403 2.425764 2.707474 3.416796 1.407727 13 H 3.065986 3.402995 3.796237 4.296326 2.161489 14 C 2.432043 2.829942 2.590049 3.918798 2.423910 15 H 2.976476 2.571617 1.932059 3.618404 2.700710 16 H 2.665723 3.919518 3.635375 5.003614 3.417289 11 12 13 14 15 11 H 0.000000 12 C 2.162228 0.000000 13 H 2.459673 1.100679 0.000000 14 C 3.399554 1.375443 2.145681 0.000000 15 H 3.790448 2.142603 3.105973 1.093743 0.000000 16 H 4.296136 2.152802 2.482195 1.095055 1.868571 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 -1.543944 -0.459050 -0.219387 2 1 0 -1.549019 -1.017464 -1.161575 3 1 0 -2.217036 -0.847962 0.563163 4 6 0 -1.309652 0.924519 -0.282880 5 1 0 -1.755956 1.609897 0.446678 6 1 0 -1.012967 1.346395 -1.251225 7 6 0 0.145846 -1.455473 0.518743 8 1 0 -0.119817 -0.966913 1.458929 9 1 0 -0.136374 -2.507981 0.403267 10 6 0 1.102264 -0.895500 -0.301051 11 1 0 1.570442 -1.506040 -1.087715 12 6 0 1.350291 0.490128 -0.286418 13 1 0 2.015815 0.912748 -1.054508 14 6 0 0.637084 1.331457 0.535375 15 1 0 0.175700 0.942378 1.447525 16 1 0 0.737877 2.418450 0.449163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3603771 3.8821614 2.4667903 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 142.3801841068 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999041 0.000511 -0.005471 0.043443 Ang= 5.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115205990103 A.U. after 14 cycles NFock= 13 Conv=0.17D-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 0.005713386 0.028251856 -0.014278717 2 1 0.001217961 -0.004689978 0.002583018 3 1 0.002419556 -0.001205032 0.003330764 4 6 -0.009493918 -0.025684530 -0.001435806 5 1 -0.000189570 0.000018919 0.000557990 6 1 0.000762383 0.003387439 -0.000608312 7 6 0.005562550 0.000645585 -0.005591970 8 1 -0.007809084 -0.000495790 0.007887417 9 1 -0.001596618 -0.000496887 0.000594054 10 6 0.004325552 0.004024971 0.000973267 11 1 0.000932202 0.000056743 0.001070510 12 6 0.000183056 -0.006542593 0.000984647 13 1 0.000585283 -0.000670770 0.000924272 14 6 0.001656567 -0.004624667 -0.003502942 15 1 -0.003596847 0.006798288 0.006820709 16 1 -0.000672460 0.001226447 -0.000308901 ------------------------------------------------------------------- Cartesian Forces: Max 0.028251856 RMS 0.006868689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022621976 RMS 0.003351296 Search for a saddle point. Step number 5 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05950 0.00026 0.00758 0.01317 0.01587 Eigenvalues --- 0.01901 0.02152 0.02253 0.02301 0.02634 Eigenvalues --- 0.03088 0.03203 0.03572 0.04198 0.04776 Eigenvalues --- 0.06478 0.06670 0.07266 0.09185 0.09692 Eigenvalues --- 0.09843 0.10370 0.10982 0.11104 0.16311 Eigenvalues --- 0.17494 0.17720 0.22191 0.26196 0.34831 Eigenvalues --- 0.36855 0.37315 0.38656 0.40061 0.40980 Eigenvalues --- 0.41005 0.41793 0.41888 0.49702 0.59798 Eigenvalues --- 0.69155 0.77058 Eigenvectors required to have negative eigenvalues: A16 A3 D8 D1 D3 1 0.31436 -0.30947 -0.28216 0.26885 0.26824 A12 A26 D5 D26 R3 1 -0.25906 0.25700 -0.25220 -0.22404 -0.22083 RFO step: Lambda0=1.190805897D-03 Lambda=-8.02598811D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.960 Iteration 1 RMS(Cart)= 0.04821403 RMS(Int)= 0.00295480 Iteration 2 RMS(Cart)= 0.00414082 RMS(Int)= 0.00090077 Iteration 3 RMS(Cart)= 0.00001138 RMS(Int)= 0.00090070 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06972 0.00298 0.00000 0.02085 0.02085 2.09058 R2 2.08444 -0.00229 0.00000 0.00198 0.00198 2.08642 R3 2.65450 -0.02262 0.00000 -0.06964 -0.06955 2.58495 R4 4.26878 0.00527 0.00000 0.14791 0.14792 4.41670 R5 2.07111 0.00012 0.00000 0.00761 0.00761 2.07872 R6 2.07328 0.00105 0.00000 0.00890 0.00890 2.08218 R7 4.30961 0.00476 0.00000 0.15346 0.15348 4.46309 R8 2.06423 0.00566 0.00000 0.01882 0.01891 2.08314 R9 2.07074 0.00102 0.00000 0.00547 0.00547 2.07622 R10 2.60506 0.00296 0.00000 0.01251 0.01252 2.61757 R11 2.07938 0.00048 0.00000 0.00280 0.00280 2.08217 R12 2.66022 -0.00567 0.00000 -0.03152 -0.03162 2.62860 R13 2.07998 0.00051 0.00000 0.00247 0.00247 2.08245 R14 2.59921 0.00365 0.00000 0.01584 0.01574 2.61495 R15 2.06688 0.00448 0.00000 0.00995 0.00993 2.07680 R16 2.06935 0.00085 0.00000 0.00471 0.00471 2.07407 A1 2.01276 -0.00084 0.00000 -0.01418 -0.01567 1.99709 A2 2.05338 0.00074 0.00000 0.03201 0.03080 2.08418 A3 2.12637 -0.00329 0.00000 -0.02605 -0.02689 2.09948 A4 2.07273 0.00217 0.00000 0.01893 0.01865 2.09138 A5 1.34728 -0.00242 0.00000 -0.06098 -0.06145 1.28582 A6 1.72123 0.00216 0.00000 0.01363 0.01521 1.73645 A7 2.11523 0.00001 0.00000 -0.01732 -0.01697 2.09827 A8 2.05301 0.00131 0.00000 0.03364 0.03136 2.08437 A9 1.65294 0.00225 0.00000 0.03861 0.03874 1.69168 A10 2.04562 -0.00127 0.00000 -0.03933 -0.03922 2.00640 A11 1.32353 -0.00116 0.00000 -0.02115 -0.02105 1.30248 A12 2.08353 -0.00170 0.00000 0.02309 0.02027 2.10380 A13 2.04615 -0.00231 0.00000 -0.04223 -0.04315 2.00301 A14 2.09313 0.00128 0.00000 0.01923 0.01655 2.10968 A15 2.10155 0.00049 0.00000 -0.00733 -0.00877 2.09278 A16 1.17495 0.00223 0.00000 -0.08325 -0.08433 1.09061 A17 2.08858 0.00114 0.00000 -0.00193 -0.00159 2.08699 A18 2.11284 -0.00047 0.00000 -0.00510 -0.00626 2.10658 A19 2.06987 -0.00072 0.00000 0.00244 0.00287 2.07274 A20 2.06828 -0.00074 0.00000 0.00352 0.00404 2.07232 A21 2.11405 -0.00048 0.00000 -0.00679 -0.00805 2.10600 A22 2.08933 0.00118 0.00000 -0.00069 -0.00024 2.08908 A23 2.09372 0.00123 0.00000 0.01190 0.00888 2.10260 A24 2.10879 0.00041 0.00000 -0.00841 -0.00973 2.09905 A25 2.04609 -0.00204 0.00000 -0.03106 -0.03199 2.01410 A26 1.20761 0.00183 0.00000 -0.11693 -0.11804 1.08957 D1 2.59984 0.00198 0.00000 0.02131 0.02126 2.62110 D2 -0.13944 0.00213 0.00000 0.09360 0.09409 -0.04535 D3 -2.35207 0.00197 0.00000 0.02093 0.02017 -2.33190 D4 0.03485 -0.00150 0.00000 -0.04060 -0.04061 -0.00576 D5 -2.70444 -0.00135 0.00000 0.03168 0.03222 -2.67221 D6 1.36612 -0.00151 0.00000 -0.04099 -0.04170 1.32442 D7 -1.36253 -0.00001 0.00000 0.02073 0.02084 -1.34170 D8 2.18137 0.00014 0.00000 0.09301 0.09367 2.27503 D9 -0.03126 -0.00002 0.00000 0.02034 0.01975 -0.01152 D10 0.22605 0.00239 0.00000 0.04813 0.04755 0.27360 D11 2.18141 -0.00001 0.00000 -0.00395 -0.00296 2.17845 D12 -2.04782 0.00171 0.00000 0.00991 0.01056 -2.03726 D13 2.12160 -0.00099 0.00000 -0.03558 -0.03567 2.08593 D14 -2.04954 -0.00146 0.00000 -0.06175 -0.06200 -2.11154 D15 -0.06832 -0.00346 0.00000 -0.11827 -0.11924 -0.18756 D16 -1.75684 -0.00042 0.00000 -0.04471 -0.04335 -1.80019 D17 1.69191 0.00141 0.00000 0.06372 0.06335 1.75526 D18 2.84438 -0.00196 0.00000 -0.12310 -0.12286 2.72152 D19 -0.46466 -0.00241 0.00000 -0.15490 -0.15421 -0.61887 D20 0.01978 0.00042 0.00000 -0.00523 -0.00501 0.01477 D21 2.99393 -0.00003 0.00000 -0.03703 -0.03637 2.95756 D22 -2.99076 0.00052 0.00000 0.05211 0.05176 -2.93899 D23 -0.01221 0.00036 0.00000 0.02427 0.02430 0.01208 D24 -0.01486 0.00024 0.00000 0.02024 0.02025 0.00539 D25 2.96368 0.00009 0.00000 -0.00759 -0.00721 2.95647 D26 0.43049 0.00248 0.00000 0.16331 0.16257 0.59305 D27 -2.99831 0.00051 0.00000 0.04646 0.04589 -2.95242 D28 -2.87610 0.00215 0.00000 0.13552 0.13522 -2.74087 D29 -0.02171 0.00017 0.00000 0.01866 0.01855 -0.00316 D30 -1.64125 -0.00155 0.00000 -0.09689 -0.09666 -1.73791 D31 1.77746 -0.00002 0.00000 0.01252 0.01141 1.78887 Item Value Threshold Converged? Maximum Force 0.022622 0.000450 NO RMS Force 0.003351 0.000300 NO Maximum Displacement 0.172273 0.001800 NO RMS Displacement 0.048302 0.001200 NO Predicted change in Energy=-4.301292D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.013321 -0.818376 0.360013 2 1 0 -7.527655 -1.684033 -0.128488 3 1 0 -9.113563 -0.886887 0.421454 4 6 0 -7.409848 0.408105 0.307990 5 1 0 -8.017275 1.325093 0.321712 6 1 0 -6.428140 0.508013 -0.182238 7 6 0 -7.834257 -1.646087 2.252171 8 1 0 -8.541012 -0.892040 2.635688 9 1 0 -8.262766 -2.647539 2.108691 10 6 0 -6.469134 -1.498683 2.434875 11 1 0 -5.819380 -2.388444 2.420962 12 6 0 -5.879940 -0.239114 2.400134 13 1 0 -4.781112 -0.169302 2.354530 14 6 0 -6.647856 0.893868 2.196461 15 1 0 -7.671811 0.951501 2.591414 16 1 0 -6.166645 1.859142 1.993247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106285 0.000000 3 H 1.104084 1.858221 0.000000 4 C 1.367897 2.140428 2.143017 0.000000 5 H 2.143815 3.081760 2.470759 1.100011 0.000000 6 H 2.136854 2.452934 3.085723 1.101842 1.856592 7 C 2.073024 2.400621 2.358927 2.860012 3.547968 8 H 2.337216 3.048739 2.287066 2.896219 3.247224 9 H 2.542820 2.544347 2.582735 3.647869 4.362953 10 C 2.674394 2.779506 3.379522 3.007394 3.851741 11 H 3.394997 3.148666 4.135741 3.849016 4.798745 12 C 3.008147 3.346144 3.845920 2.671436 3.366716 13 H 3.853124 4.000410 4.798108 3.381120 4.103451 14 C 2.858114 3.581202 3.521569 2.093542 2.361343 15 H 2.868491 3.790077 3.188580 2.361763 2.326039 16 H 3.639611 4.348355 4.323833 2.547774 2.550307 6 7 8 9 10 6 H 0.000000 7 C 3.541703 0.000000 8 H 3.790130 1.102349 0.000000 9 H 4.309491 1.098686 1.853894 0.000000 10 C 3.298150 1.385161 2.168184 2.154850 0.000000 11 H 3.941663 2.153907 3.113296 2.476848 1.101839 12 C 2.743605 2.412638 2.750110 3.400486 1.390996 13 H 3.099460 3.393090 3.839043 4.280654 2.150145 14 C 2.419787 2.803930 2.639400 3.893225 2.411034 15 H 3.071896 2.624679 2.038655 3.679040 2.733923 16 H 2.574231 3.890322 3.690441 4.971642 3.400224 11 12 13 14 15 11 H 0.000000 12 C 2.150284 0.000000 13 H 2.450919 1.101987 0.000000 14 C 3.392690 1.383772 2.154078 0.000000 15 H 3.823060 2.159850 3.109414 1.098996 0.000000 16 H 4.283167 2.156487 2.482904 1.097549 1.856648 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 -1.441995 -0.651245 -0.239724 2 1 0 -1.352771 -1.216439 -1.186541 3 1 0 -2.010977 -1.171455 0.550619 4 6 0 -1.411133 0.716010 -0.268029 5 1 0 -1.955421 1.297944 0.490342 6 1 0 -1.254705 1.234187 -1.227757 7 6 0 0.335357 -1.411311 0.509109 8 1 0 0.061448 -1.034573 1.508217 9 1 0 0.200800 -2.493119 0.372370 10 6 0 1.231032 -0.720267 -0.290201 11 1 0 1.793400 -1.259919 -1.069025 12 6 0 1.259853 0.670424 -0.286195 13 1 0 1.840188 1.190550 -1.065333 14 6 0 0.403771 1.391726 0.527238 15 1 0 0.112737 1.003431 1.513301 16 1 0 0.303996 2.477372 0.400620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4217618 3.9432052 2.5113839 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 142.7794150064 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997274 -0.002360 0.000593 -0.073744 Ang= -8.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112032954168 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0052 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 -0.013731968 -0.030500638 0.002429180 2 1 -0.001375650 0.001633097 0.002025498 3 1 0.000748994 0.000113874 -0.001174819 4 6 0.014993262 0.026375844 0.004373595 5 1 -0.000824652 0.001078791 -0.001046968 6 1 -0.000162358 0.000990254 0.000352598 7 6 -0.005391766 0.002440598 -0.006919882 8 1 -0.000171168 -0.001567562 0.002200231 9 1 -0.000102998 -0.000351455 0.000202742 10 6 0.005542723 -0.000979828 0.000221828 11 1 -0.000077967 0.000001718 0.001094109 12 6 0.004970389 -0.004014084 0.001254065 13 1 -0.000087083 0.000153614 0.001238512 14 6 -0.003868084 0.001618100 -0.009161093 15 1 -0.000882657 0.002235052 0.002065075 16 1 0.000420985 0.000772624 0.000845329 ------------------------------------------------------------------- Cartesian Forces: Max 0.030500638 RMS 0.007010995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030674976 RMS 0.004056853 Search for a saddle point. Step number 6 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08167 0.00027 0.00815 0.01315 0.01453 Eigenvalues --- 0.01913 0.02157 0.02241 0.02465 0.02626 Eigenvalues --- 0.03067 0.03240 0.03558 0.04114 0.04844 Eigenvalues --- 0.06531 0.06730 0.07581 0.09050 0.09546 Eigenvalues --- 0.09770 0.10172 0.10881 0.11050 0.16102 Eigenvalues --- 0.17476 0.17640 0.23014 0.26184 0.34473 Eigenvalues --- 0.36695 0.37504 0.38587 0.40905 0.40979 Eigenvalues --- 0.41502 0.41786 0.42172 0.49786 0.59797 Eigenvalues --- 0.68936 0.77084 Eigenvectors required to have negative eigenvalues: A16 A26 D26 D8 D19 1 0.33607 0.31288 -0.28929 -0.28123 0.27848 R3 A3 D5 A12 D1 1 -0.24676 -0.23541 -0.23419 -0.21929 0.20838 RFO step: Lambda0=2.558177622D-03 Lambda=-3.50189572D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04100985 RMS(Int)= 0.00123195 Iteration 2 RMS(Cart)= 0.00117262 RMS(Int)= 0.00047883 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00047883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09058 -0.00278 0.00000 -0.01239 -0.01239 2.07819 R2 2.08642 -0.00082 0.00000 -0.01221 -0.01221 2.07421 R3 2.58495 0.03067 0.00000 0.03805 0.03808 2.62303 R4 4.41670 -0.00321 0.00000 0.04590 0.04613 4.46283 R5 2.07872 0.00134 0.00000 0.00096 0.00096 2.07968 R6 2.08218 -0.00021 0.00000 -0.00574 -0.00574 2.07644 R7 4.46309 -0.00392 0.00000 0.00104 0.00082 4.46391 R8 2.08314 0.00059 0.00000 0.00078 0.00058 2.08372 R9 2.07622 0.00033 0.00000 0.00025 0.00025 2.07647 R10 2.61757 0.00668 0.00000 -0.00901 -0.00912 2.60846 R11 2.08217 -0.00006 0.00000 0.00034 0.00034 2.08251 R12 2.62860 0.00194 0.00000 0.00971 0.00968 2.63828 R13 2.08245 -0.00013 0.00000 0.00011 0.00011 2.08257 R14 2.61495 0.00699 0.00000 -0.00684 -0.00675 2.60820 R15 2.07680 0.00267 0.00000 0.00864 0.00884 2.08565 R16 2.07407 0.00071 0.00000 0.00180 0.00180 2.07586 A1 1.99709 -0.00046 0.00000 0.01557 0.01567 2.01276 A2 2.08418 0.00077 0.00000 0.02168 0.01969 2.10387 A3 2.09948 -0.00022 0.00000 -0.09553 -0.09534 2.00414 A4 2.09138 -0.00011 0.00000 -0.00397 -0.00461 2.08677 A5 1.28582 0.00157 0.00000 0.03260 0.03285 1.31867 A6 1.73645 -0.00160 0.00000 0.00068 0.00027 1.73672 A7 2.09827 0.00006 0.00000 -0.00633 -0.00698 2.09128 A8 2.08437 0.00048 0.00000 0.03119 0.03032 2.11469 A9 1.69168 -0.00015 0.00000 0.01152 0.01127 1.70295 A10 2.00640 -0.00058 0.00000 0.00236 0.00188 2.00828 A11 1.30248 0.00070 0.00000 0.01814 0.01862 1.32109 A12 2.10380 -0.00051 0.00000 -0.09317 -0.09267 2.01113 A13 2.00301 -0.00073 0.00000 -0.00055 -0.00036 2.00265 A14 2.10968 0.00038 0.00000 0.00078 0.00029 2.10997 A15 2.09278 -0.00028 0.00000 0.00455 0.00476 2.09754 A16 1.09061 -0.00607 0.00000 0.03810 0.03835 1.12896 A17 2.08699 -0.00049 0.00000 0.00374 0.00371 2.09070 A18 2.10658 0.00137 0.00000 0.01365 0.01303 2.11961 A19 2.07274 -0.00086 0.00000 -0.01083 -0.01086 2.06187 A20 2.07232 -0.00054 0.00000 -0.01049 -0.01065 2.06167 A21 2.10600 0.00092 0.00000 0.01647 0.01607 2.12207 A22 2.08908 -0.00041 0.00000 0.00017 0.00009 2.08917 A23 2.10260 0.00031 0.00000 0.01530 0.01547 2.11808 A24 2.09905 -0.00018 0.00000 -0.00086 -0.00086 2.09820 A25 2.01410 -0.00084 0.00000 -0.01155 -0.01175 2.00235 A26 1.08957 -0.00605 0.00000 0.04790 0.04795 1.13752 D1 2.62110 0.00014 0.00000 0.08168 0.08215 2.70326 D2 -0.04535 0.00038 0.00000 0.01652 0.01653 -0.02882 D3 -2.33190 0.00087 0.00000 0.10936 0.11002 -2.22188 D4 -0.00576 -0.00015 0.00000 0.00530 0.00532 -0.00044 D5 -2.67221 0.00009 0.00000 -0.05986 -0.06030 -2.73251 D6 1.32442 0.00058 0.00000 0.03298 0.03319 1.35761 D7 -1.34170 -0.00107 0.00000 -0.03253 -0.03246 -1.37416 D8 2.27503 -0.00083 0.00000 -0.09769 -0.09808 2.17696 D9 -0.01152 -0.00035 0.00000 -0.00485 -0.00459 -0.01611 D10 0.27360 0.00011 0.00000 -0.02940 -0.02714 0.24646 D11 2.17845 0.00040 0.00000 0.01581 0.01509 2.19354 D12 -2.03726 0.00073 0.00000 0.01253 0.01161 -2.02565 D13 2.08593 -0.00073 0.00000 -0.03811 -0.03772 2.04821 D14 -2.11154 -0.00064 0.00000 -0.04781 -0.04760 -2.15915 D15 -0.18756 -0.00091 0.00000 -0.02846 -0.02913 -0.21669 D16 -1.80019 -0.00119 0.00000 0.00640 0.00634 -1.79385 D17 1.75526 0.00047 0.00000 -0.00673 -0.00681 1.74845 D18 2.72152 -0.00224 0.00000 -0.01270 -0.01270 2.70883 D19 -0.61887 -0.00227 0.00000 0.02423 0.02432 -0.59455 D20 0.01477 -0.00041 0.00000 -0.02525 -0.02529 -0.01052 D21 2.95756 -0.00044 0.00000 0.01168 0.01173 2.96928 D22 -2.93899 -0.00012 0.00000 -0.04637 -0.04605 -2.98504 D23 0.01208 -0.00042 0.00000 -0.00971 -0.00960 0.00248 D24 0.00539 -0.00012 0.00000 -0.00813 -0.00805 -0.00265 D25 2.95647 -0.00042 0.00000 0.02853 0.02840 2.98488 D26 0.59305 0.00247 0.00000 -0.02549 -0.02532 0.56773 D27 -2.95242 0.00026 0.00000 -0.01985 -0.01963 -2.97205 D28 -2.74087 0.00215 0.00000 0.01039 0.01057 -2.73030 D29 -0.00316 -0.00006 0.00000 0.01603 0.01626 0.01310 D30 -1.73791 -0.00005 0.00000 0.00367 0.00413 -1.73378 D31 1.78887 0.00192 0.00000 -0.00370 -0.00326 1.78561 Item Value Threshold Converged? Maximum Force 0.030675 0.000450 NO RMS Force 0.004057 0.000300 NO Maximum Displacement 0.098354 0.001800 NO RMS Displacement 0.041120 0.001200 NO Predicted change in Energy=-5.132362D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.052629 -0.812186 0.320841 2 1 0 -7.543983 -1.698472 -0.085588 3 1 0 -9.147076 -0.880043 0.369410 4 6 0 -7.445383 0.434945 0.269886 5 1 0 -8.063554 1.345409 0.278066 6 1 0 -6.437910 0.560060 -0.150487 7 6 0 -7.821303 -1.673630 2.262628 8 1 0 -8.534468 -0.917327 2.630398 9 1 0 -8.244271 -2.679276 2.131565 10 6 0 -6.461885 -1.509943 2.437311 11 1 0 -5.801999 -2.392374 2.454984 12 6 0 -5.870131 -0.245905 2.402882 13 1 0 -4.769649 -0.187453 2.397505 14 6 0 -6.616634 0.896375 2.195803 15 1 0 -7.655569 0.977257 2.559361 16 1 0 -6.117273 1.857782 2.014050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099731 0.000000 3 H 1.097624 1.856545 0.000000 4 C 1.388049 2.165075 2.152872 0.000000 5 H 2.158047 3.109246 2.476893 1.100521 0.000000 6 H 2.170835 2.515666 3.111876 1.098804 1.855573 7 C 2.136851 2.364666 2.443713 2.925479 3.621018 8 H 2.361626 2.994633 2.342808 2.930318 3.297757 9 H 2.607963 2.523519 2.675348 3.715164 4.434660 10 C 2.738024 2.751636 3.447208 3.073693 3.921826 11 H 3.480933 3.157612 4.222121 3.933077 4.881047 12 C 3.069017 3.332299 3.908390 2.737636 3.443578 13 H 3.934562 4.018190 4.873882 3.474722 4.206127 14 C 2.914918 3.577422 3.590893 2.146835 2.443958 15 H 2.893223 3.764005 3.235745 2.362198 2.346550 16 H 3.706925 4.369316 4.402299 2.613513 2.657852 6 7 8 9 10 6 H 0.000000 7 C 3.567390 0.000000 8 H 3.783061 1.102657 0.000000 9 H 4.354767 1.098820 1.854053 0.000000 10 C 3.313937 1.380335 2.164273 2.153538 0.000000 11 H 3.988699 2.152018 3.110132 2.480243 1.102019 12 C 2.737087 2.421805 2.757039 3.410492 1.396119 13 H 3.135942 3.396984 3.841981 4.284029 2.148074 14 C 2.377000 2.839122 2.675159 3.929200 2.423352 15 H 3.000004 2.672586 2.089727 3.728246 2.761510 16 H 2.544034 3.928916 3.731481 5.012268 3.411668 11 12 13 14 15 11 H 0.000000 12 C 2.148182 0.000000 13 H 2.435308 1.102046 0.000000 14 C 3.398039 1.380199 2.150981 0.000000 15 H 3.847210 2.169884 3.116293 1.103677 0.000000 16 H 4.284582 2.153548 2.479137 1.098499 1.854466 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 -1.462473 -0.715986 -0.241789 2 1 0 -1.261939 -1.285729 -1.160803 3 1 0 -2.023457 -1.255581 0.532105 4 6 0 -1.486980 0.671680 -0.263329 5 1 0 -2.067560 1.220618 0.493466 6 1 0 -1.281285 1.229724 -1.187259 7 6 0 0.414821 -1.415570 0.501503 8 1 0 0.102801 -1.051545 1.494470 9 1 0 0.337308 -2.503136 0.365132 10 6 0 1.274917 -0.677024 -0.285967 11 1 0 1.891914 -1.182873 -1.046149 12 6 0 1.250196 0.718866 -0.280464 13 1 0 1.850881 1.252064 -1.035039 14 6 0 0.367909 1.423139 0.513588 15 1 0 0.045991 1.037409 1.496279 16 1 0 0.255011 2.508411 0.386547 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3718986 3.8007893 2.4197794 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 141.9080536324 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999813 -0.000222 0.000492 -0.019348 Ang= -2.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112000674364 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0052 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 0.007793218 0.011837165 -0.006046232 2 1 0.000264344 0.000905591 -0.000639102 3 1 -0.000949092 -0.000689012 0.002131810 4 6 -0.005811234 -0.011477763 -0.001896070 5 1 0.000791582 -0.000561456 0.001993232 6 1 -0.000544708 -0.001408170 -0.001163435 7 6 0.001358153 0.000514999 0.006645039 8 1 0.000296656 -0.000737943 -0.001346724 9 1 0.000095073 0.000467030 -0.001072550 10 6 -0.005475028 -0.005423824 -0.000542190 11 1 -0.000197270 -0.000296421 -0.000848878 12 6 0.000384668 0.008429498 0.000067836 13 1 0.000118221 0.000303197 -0.000774545 14 6 0.000121487 -0.001418346 0.005244274 15 1 0.001917516 -0.000147701 -0.000967236 16 1 -0.000163586 -0.000296843 -0.000785229 ------------------------------------------------------------------- Cartesian Forces: Max 0.011837165 RMS 0.003650672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013242878 RMS 0.002168915 Search for a saddle point. Step number 7 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11326 -0.00059 0.00817 0.01164 0.01509 Eigenvalues --- 0.01887 0.02210 0.02226 0.02320 0.02647 Eigenvalues --- 0.03072 0.03238 0.03638 0.04160 0.05555 Eigenvalues --- 0.06541 0.06736 0.07953 0.09068 0.09586 Eigenvalues --- 0.09816 0.10206 0.10996 0.11120 0.16150 Eigenvalues --- 0.17536 0.17696 0.25305 0.26202 0.34641 Eigenvalues --- 0.36769 0.37559 0.38862 0.40939 0.40984 Eigenvalues --- 0.41743 0.41885 0.42850 0.49880 0.59809 Eigenvalues --- 0.68973 0.77326 Eigenvectors required to have negative eigenvalues: A16 A26 D8 R3 A3 1 0.31543 0.29757 -0.27756 -0.27373 -0.27048 D3 D1 A12 D5 D19 1 0.26845 0.26229 -0.24992 -0.24204 0.22587 RFO step: Lambda0=5.424026999D-04 Lambda=-1.52068351D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.12795946 RMS(Int)= 0.01201972 Iteration 2 RMS(Cart)= 0.01677597 RMS(Int)= 0.00227825 Iteration 3 RMS(Cart)= 0.00019083 RMS(Int)= 0.00227304 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00227304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07819 -0.00037 0.00000 0.00397 0.00397 2.08216 R2 2.07421 0.00108 0.00000 0.00560 0.00560 2.07980 R3 2.62303 -0.01324 0.00000 -0.00985 -0.01043 2.61261 R4 4.46283 0.00328 0.00000 0.13129 0.13084 4.59367 R5 2.07968 -0.00089 0.00000 -0.00166 -0.00166 2.07802 R6 2.07644 -0.00021 0.00000 0.00117 0.00117 2.07761 R7 4.46391 0.00285 0.00000 -0.02229 -0.02211 4.44180 R8 2.08372 -0.00295 0.00000 -0.00828 -0.00792 2.07580 R9 2.07647 -0.00034 0.00000 0.00037 0.00037 2.07684 R10 2.60846 -0.00328 0.00000 0.00863 0.00946 2.61792 R11 2.08251 0.00011 0.00000 -0.00253 -0.00253 2.07998 R12 2.63828 0.00588 0.00000 0.03312 0.03383 2.67211 R13 2.08257 0.00014 0.00000 -0.00143 -0.00143 2.08114 R14 2.60820 -0.00407 0.00000 -0.00326 -0.00337 2.60483 R15 2.08565 -0.00324 0.00000 -0.00528 -0.00612 2.07953 R16 2.07586 -0.00020 0.00000 0.00351 0.00351 2.07938 A1 2.01276 0.00027 0.00000 0.01652 0.01597 2.02873 A2 2.10387 -0.00100 0.00000 -0.01869 -0.01598 2.08789 A3 2.00414 0.00116 0.00000 0.13940 0.14107 2.14521 A4 2.08677 0.00091 0.00000 0.00703 0.00542 2.09219 A5 1.31867 -0.00193 0.00000 -0.03158 -0.02726 1.29141 A6 1.73672 0.00051 0.00000 -0.10974 -0.11568 1.62104 A7 2.09128 0.00062 0.00000 0.00145 0.00296 2.09424 A8 2.11469 -0.00157 0.00000 -0.01260 -0.01155 2.10314 A9 1.70295 0.00182 0.00000 0.11226 0.10514 1.80809 A10 2.00828 0.00083 0.00000 0.00870 0.00689 2.01517 A11 1.32109 -0.00201 0.00000 -0.05143 -0.04900 1.27210 A12 2.01113 0.00061 0.00000 -0.06486 -0.06114 1.94999 A13 2.00265 0.00012 0.00000 -0.00185 -0.00318 1.99947 A14 2.10997 0.00061 0.00000 -0.00434 -0.00359 2.10638 A15 2.09754 -0.00006 0.00000 0.00044 0.00099 2.09853 A16 1.12896 0.00350 0.00000 -0.10588 -0.10242 1.02654 A17 2.09070 -0.00014 0.00000 0.00810 0.00855 2.09925 A18 2.11961 -0.00066 0.00000 -0.02057 -0.02150 2.09811 A19 2.06187 0.00076 0.00000 0.00973 0.00972 2.07160 A20 2.06167 0.00081 0.00000 0.00694 0.00753 2.06920 A21 2.12207 -0.00088 0.00000 -0.01325 -0.01495 2.10712 A22 2.08917 0.00000 0.00000 0.00647 0.00731 2.09648 A23 2.11808 0.00029 0.00000 0.02443 0.02326 2.14134 A24 2.09820 -0.00003 0.00000 -0.00263 -0.00120 2.09699 A25 2.00235 0.00014 0.00000 -0.02042 -0.02057 1.98178 A26 1.13752 0.00343 0.00000 0.01884 0.02108 1.15860 D1 2.70326 0.00028 0.00000 0.08542 0.08688 2.79013 D2 -0.02882 0.00039 0.00000 0.09035 0.09003 0.06121 D3 -2.22188 -0.00101 0.00000 0.08876 0.08807 -2.13381 D4 -0.00044 -0.00027 0.00000 0.06868 0.06871 0.06827 D5 -2.73251 -0.00016 0.00000 0.07361 0.07186 -2.66066 D6 1.35761 -0.00156 0.00000 0.07202 0.06989 1.42750 D7 -1.37416 0.00162 0.00000 0.16443 0.16537 -1.20879 D8 2.17696 0.00173 0.00000 0.16937 0.16852 2.34548 D9 -0.01611 0.00033 0.00000 0.16778 0.16656 0.15045 D10 0.24646 -0.00003 0.00000 -0.24067 -0.24298 0.00347 D11 2.19354 -0.00060 0.00000 -0.24803 -0.24867 1.94487 D12 -2.02565 0.00014 0.00000 -0.22018 -0.21317 -2.23882 D13 2.04821 0.00039 0.00000 -0.20712 -0.21053 1.83768 D14 -2.15915 0.00062 0.00000 -0.23065 -0.23347 -2.39261 D15 -0.21669 0.00067 0.00000 -0.23606 -0.23523 -0.45192 D16 -1.79385 0.00127 0.00000 0.01061 0.00658 -1.78727 D17 1.74845 -0.00044 0.00000 0.02546 0.02107 1.76952 D18 2.70883 0.00157 0.00000 -0.03146 -0.03257 2.67625 D19 -0.59455 0.00131 0.00000 -0.05054 -0.05356 -0.64811 D20 -0.01052 -0.00029 0.00000 -0.01521 -0.01624 -0.02677 D21 2.96928 -0.00055 0.00000 -0.03429 -0.03722 2.93206 D22 -2.98504 0.00042 0.00000 0.02052 0.02218 -2.96286 D23 0.00248 -0.00004 0.00000 0.02227 0.02207 0.02455 D24 -0.00265 0.00009 0.00000 0.00166 0.00148 -0.00117 D25 2.98488 -0.00037 0.00000 0.00341 0.00137 2.98624 D26 0.56773 -0.00065 0.00000 0.02720 0.02966 0.59739 D27 -2.97205 0.00058 0.00000 0.02670 0.02946 -2.94258 D28 -2.73030 -0.00106 0.00000 0.02898 0.02952 -2.70078 D29 0.01310 0.00017 0.00000 0.02849 0.02932 0.04242 D30 -1.73378 0.00035 0.00000 -0.01728 -0.01274 -1.74652 D31 1.78561 -0.00078 0.00000 -0.01994 -0.01592 1.76970 Item Value Threshold Converged? Maximum Force 0.013243 0.000450 NO RMS Force 0.002169 0.000300 NO Maximum Displacement 0.499297 0.001800 NO RMS Displacement 0.138973 0.001200 NO Predicted change in Energy=-8.852619D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.935731 -0.873349 0.305549 2 1 0 -7.279766 -1.648189 -0.122665 3 1 0 -9.008964 -1.113473 0.347966 4 6 0 -7.524942 0.446744 0.304779 5 1 0 -8.265249 1.252854 0.411303 6 1 0 -6.576566 0.735754 -0.170389 7 6 0 -7.885086 -1.594794 2.261946 8 1 0 -8.544241 -0.810481 2.658178 9 1 0 -8.373716 -2.566929 2.106926 10 6 0 -6.513617 -1.524568 2.444462 11 1 0 -5.908125 -2.443597 2.460533 12 6 0 -5.851608 -0.276251 2.390571 13 1 0 -4.750617 -0.264804 2.367560 14 6 0 -6.559893 0.888349 2.185466 15 1 0 -7.576329 1.042734 2.577881 16 1 0 -6.029264 1.825220 1.958549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101832 0.000000 3 H 1.100585 1.870172 0.000000 4 C 1.382532 2.152106 2.153709 0.000000 5 H 2.154183 3.110040 2.481255 1.099643 0.000000 6 H 2.159412 2.485951 3.099176 1.099421 1.859410 7 C 2.085794 2.460819 2.271143 2.850980 3.417382 8 H 2.430864 3.167608 2.375890 2.856234 3.063271 9 H 2.510976 2.647997 2.368547 3.612530 4.180627 10 C 2.649800 2.681866 3.284973 3.080112 3.862126 11 H 3.349749 3.031003 3.980876 3.951638 4.839331 12 C 3.007892 3.199719 3.852541 2.770072 3.475820 13 H 3.842808 3.809405 4.788791 3.529624 4.299170 14 C 2.920719 3.504241 3.658093 2.159472 2.487721 15 H 2.994001 3.823867 3.416752 2.350498 2.283161 16 H 3.694497 4.237898 4.484252 2.621490 2.778705 6 7 8 9 10 6 H 0.000000 7 C 3.613853 0.000000 8 H 3.776688 1.098468 0.000000 9 H 4.395864 1.099016 1.848802 0.000000 10 C 3.456944 1.385341 2.163106 2.158799 0.000000 11 H 4.180530 2.160620 3.107288 2.493869 1.100679 12 C 2.847496 2.426960 2.758130 3.418872 1.414021 13 H 3.282741 3.406600 3.843670 4.300529 2.168200 14 C 2.360850 2.815668 2.654640 3.903212 2.427218 15 H 2.940536 2.674266 2.092296 3.726565 2.781761 16 H 2.453335 3.902900 3.709651 4.980908 3.419326 11 12 13 14 15 11 H 0.000000 12 C 2.169211 0.000000 13 H 2.468929 1.101291 0.000000 14 C 3.406219 1.378415 2.153230 0.000000 15 H 3.866675 2.179327 3.120663 1.100439 0.000000 16 H 4.299938 2.152763 2.484035 1.100358 1.840997 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 -1.457321 -0.580201 -0.347751 2 1 0 -1.265203 -1.003238 -1.346832 3 1 0 -2.025258 -1.215589 0.348681 4 6 0 -1.440484 0.790925 -0.171325 5 1 0 -1.940064 1.239236 0.699681 6 1 0 -1.294164 1.462222 -1.029624 7 6 0 0.227703 -1.399358 0.568880 8 1 0 0.007027 -0.965966 1.553819 9 1 0 -0.017809 -2.466382 0.473911 10 6 0 1.179530 -0.826175 -0.258561 11 1 0 1.713793 -1.440896 -0.998950 12 6 0 1.317694 0.579867 -0.316966 13 1 0 1.957018 1.013876 -1.101659 14 6 0 0.531546 1.397969 0.465791 15 1 0 0.202998 1.115731 1.477406 16 1 0 0.509661 2.482844 0.283158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758834 3.8514634 2.4666113 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 142.1998528662 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998775 0.003603 -0.000387 0.049343 Ang= 5.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113781304410 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002492502 0.005902936 -0.000435676 2 1 -0.001783236 0.000374108 0.001719363 3 1 -0.001068412 0.000002206 -0.004150356 4 6 0.001745919 -0.003745406 -0.002439550 5 1 0.001169219 -0.000093468 0.001462489 6 1 -0.000467266 -0.000233282 -0.000741640 7 6 0.008905212 -0.005147786 0.003901457 8 1 -0.001283832 0.002237499 -0.002812874 9 1 0.000525640 -0.001271047 0.001858970 10 6 0.003135229 0.013541675 -0.000584432 11 1 -0.000073028 0.000689146 -0.000725029 12 6 -0.009078953 -0.011730890 0.002192879 13 1 -0.000674784 -0.000520531 -0.000841996 14 6 0.000930389 0.003073539 0.001350211 15 1 0.000152668 -0.002042202 0.000499670 16 1 0.000357735 -0.001036497 -0.000253486 ------------------------------------------------------------------- Cartesian Forces: Max 0.013541675 RMS 0.003744102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014138415 RMS 0.002722087 Search for a saddle point. Step number 8 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11182 -0.00046 0.01010 0.01165 0.01659 Eigenvalues --- 0.02023 0.02205 0.02230 0.02321 0.02646 Eigenvalues --- 0.03072 0.03235 0.03656 0.04155 0.05588 Eigenvalues --- 0.06507 0.06715 0.07917 0.08996 0.09476 Eigenvalues --- 0.09821 0.10112 0.10951 0.11093 0.16051 Eigenvalues --- 0.17609 0.17927 0.25371 0.26193 0.34686 Eigenvalues --- 0.36719 0.37535 0.38812 0.40941 0.40983 Eigenvalues --- 0.41732 0.41912 0.42818 0.49875 0.59815 Eigenvalues --- 0.68926 0.77262 Eigenvectors required to have negative eigenvalues: A16 A26 D3 R3 D1 1 -0.31192 -0.29218 -0.27859 0.27397 -0.26933 D8 A3 A12 D5 D26 1 0.26405 0.26076 0.25569 0.24129 0.22478 RFO step: Lambda0=2.570906695D-04 Lambda=-4.12459229D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13607696 RMS(Int)= 0.02059035 Iteration 2 RMS(Cart)= 0.02875310 RMS(Int)= 0.00299178 Iteration 3 RMS(Cart)= 0.00056938 RMS(Int)= 0.00296093 Iteration 4 RMS(Cart)= 0.00000161 RMS(Int)= 0.00296093 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00296093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08216 -0.00199 0.00000 -0.00104 -0.00104 2.08112 R2 2.07980 0.00088 0.00000 -0.00126 -0.00126 2.07855 R3 2.61261 -0.00374 0.00000 0.00088 -0.00024 2.61237 R4 4.59367 0.00223 0.00000 -0.07145 -0.07162 4.52205 R5 2.07802 -0.00071 0.00000 0.00086 0.00086 2.07889 R6 2.07761 -0.00014 0.00000 0.00053 0.00053 2.07814 R7 4.44180 0.00121 0.00000 0.01894 0.01880 4.46059 R8 2.07580 0.00348 0.00000 0.00156 0.00173 2.07754 R9 2.07684 0.00063 0.00000 0.00042 0.00042 2.07726 R10 2.61792 -0.00454 0.00000 -0.00798 -0.00685 2.61106 R11 2.07998 -0.00063 0.00000 0.00138 0.00138 2.08136 R12 2.67211 -0.01414 0.00000 -0.01514 -0.01405 2.65806 R13 2.08114 -0.00066 0.00000 0.00052 0.00052 2.08166 R14 2.60483 -0.00066 0.00000 0.00401 0.00400 2.60883 R15 2.07953 -0.00114 0.00000 0.00389 0.00297 2.08250 R16 2.07938 -0.00066 0.00000 -0.00251 -0.00251 2.07686 A1 2.02873 -0.00091 0.00000 -0.00911 -0.01142 2.01731 A2 2.08789 -0.00123 0.00000 0.00816 0.01138 2.09928 A3 2.14521 -0.00138 0.00000 -0.12066 -0.11766 2.02755 A4 2.09219 0.00190 0.00000 -0.00263 -0.00260 2.08959 A5 1.29141 0.00321 0.00000 -0.01508 -0.01015 1.28126 A6 1.62104 -0.00013 0.00000 0.12944 0.12014 1.74118 A7 2.09424 0.00060 0.00000 0.00020 0.00144 2.09569 A8 2.10314 -0.00037 0.00000 -0.00724 -0.00554 2.09760 A9 1.80809 0.00012 0.00000 -0.09583 -0.10544 1.70265 A10 2.01517 -0.00010 0.00000 0.00027 -0.00172 2.01346 A11 1.27210 -0.00140 0.00000 0.02609 0.02994 1.30204 A12 1.94999 0.00095 0.00000 0.09623 0.10090 2.05089 A13 1.99947 0.00263 0.00000 -0.00174 -0.00323 1.99623 A14 2.10638 -0.00275 0.00000 0.00952 0.01039 2.11677 A15 2.09853 0.00011 0.00000 -0.00140 -0.00078 2.09775 A16 1.02654 0.00934 0.00000 0.05053 0.05469 1.08123 A17 2.09925 -0.00106 0.00000 -0.00472 -0.00440 2.09485 A18 2.09811 0.00205 0.00000 0.01274 0.01205 2.11017 A19 2.07160 -0.00089 0.00000 -0.00552 -0.00562 2.06598 A20 2.06920 -0.00243 0.00000 -0.00429 -0.00363 2.06556 A21 2.10712 0.00399 0.00000 0.00735 0.00521 2.11233 A22 2.09648 -0.00141 0.00000 -0.00432 -0.00323 2.09326 A23 2.14134 -0.00233 0.00000 -0.01261 -0.01422 2.12711 A24 2.09699 -0.00029 0.00000 -0.00130 0.00065 2.09764 A25 1.98178 0.00222 0.00000 0.01192 0.01167 1.99345 A26 1.15860 0.00276 0.00000 -0.03734 -0.03456 1.12404 D1 2.79013 0.00115 0.00000 -0.12976 -0.12786 2.66227 D2 0.06121 0.00081 0.00000 -0.11097 -0.11162 -0.05041 D3 -2.13381 -0.00033 0.00000 -0.15103 -0.15119 -2.28500 D4 0.06827 0.00200 0.00000 -0.11799 -0.11812 -0.04986 D5 -2.66066 0.00166 0.00000 -0.09920 -0.10188 -2.76254 D6 1.42750 0.00052 0.00000 -0.13926 -0.14145 1.28605 D7 -1.20879 -0.00141 0.00000 -0.17653 -0.17427 -1.38306 D8 2.34548 -0.00175 0.00000 -0.15774 -0.15803 2.18744 D9 0.15045 -0.00289 0.00000 -0.19780 -0.19760 -0.04715 D10 0.00347 0.00240 0.00000 0.28473 0.28075 0.28422 D11 1.94487 0.00326 0.00000 0.27186 0.27376 2.21863 D12 -2.23882 0.00495 0.00000 0.23156 0.23857 -2.00025 D13 1.83768 0.00016 0.00000 0.24745 0.24131 2.07898 D14 -2.39261 0.00061 0.00000 0.27175 0.26878 -2.12383 D15 -0.45192 -0.00009 0.00000 0.26317 0.26448 -0.18745 D16 -1.78727 -0.00033 0.00000 0.02417 0.01943 -1.76784 D17 1.76952 -0.00042 0.00000 0.00875 0.00354 1.77306 D18 2.67625 0.00239 0.00000 0.01991 0.01883 2.69509 D19 -0.64811 0.00288 0.00000 0.03521 0.03171 -0.61639 D20 -0.02677 0.00177 0.00000 0.00350 0.00238 -0.02438 D21 2.93206 0.00225 0.00000 0.01879 0.01526 2.94732 D22 -2.96286 0.00056 0.00000 -0.05555 -0.05317 -3.01604 D23 0.02455 0.00157 0.00000 -0.06525 -0.06519 -0.04064 D24 -0.00117 0.00102 0.00000 -0.04045 -0.04042 -0.04159 D25 2.98624 0.00203 0.00000 -0.05015 -0.05243 2.93381 D26 0.59739 -0.00051 0.00000 -0.00664 -0.00325 0.59414 D27 -2.94258 -0.00122 0.00000 -0.00996 -0.00631 -2.94889 D28 -2.70078 0.00044 0.00000 -0.01646 -0.01547 -2.71626 D29 0.04242 -0.00027 0.00000 -0.01979 -0.01853 0.02389 D30 -1.74652 -0.00292 0.00000 0.01521 0.02137 -1.72515 D31 1.76970 -0.00181 0.00000 0.02065 0.02613 1.79582 Item Value Threshold Converged? Maximum Force 0.014138 0.000450 NO RMS Force 0.002722 0.000300 NO Maximum Displacement 0.549167 0.001800 NO RMS Displacement 0.155742 0.001200 NO Predicted change in Energy=-2.326142D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.050160 -0.820462 0.333758 2 1 0 -7.570373 -1.709292 -0.105107 3 1 0 -9.145119 -0.868697 0.426282 4 6 0 -7.420162 0.408945 0.281733 5 1 0 -8.015472 1.334048 0.285379 6 1 0 -6.415265 0.497169 -0.156156 7 6 0 -7.824884 -1.659811 2.258708 8 1 0 -8.533833 -0.929794 2.674780 9 1 0 -8.251834 -2.657329 2.082665 10 6 0 -6.460914 -1.505794 2.416840 11 1 0 -5.800019 -2.386463 2.389689 12 6 0 -5.872607 -0.228166 2.410277 13 1 0 -4.773277 -0.158486 2.418543 14 6 0 -6.633107 0.904358 2.198381 15 1 0 -7.672024 0.983247 2.557352 16 1 0 -6.144665 1.871745 2.015492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101280 0.000000 3 H 1.099919 1.862472 0.000000 4 C 1.382405 2.158503 2.151450 0.000000 5 H 2.155331 3.100405 2.479524 1.100101 0.000000 6 H 2.156165 2.491054 3.107560 1.099704 1.859027 7 C 2.112035 2.377992 2.393046 2.889980 3.590758 8 H 2.392964 3.043624 2.330910 2.959587 3.332103 9 H 2.544294 2.479821 2.596298 3.651996 4.383742 10 C 2.708249 2.762703 3.401935 3.024081 3.876141 11 H 3.426711 3.133165 4.165126 3.857804 4.814410 12 C 3.066673 3.376877 3.880187 2.707682 3.398172 13 H 3.939861 4.074010 4.856594 3.448759 4.158109 14 C 2.908584 3.607727 3.548839 2.130359 2.398987 15 H 2.888031 3.787980 3.184519 2.360445 2.324409 16 H 3.702312 4.399251 4.363294 2.602422 2.604290 6 7 8 9 10 6 H 0.000000 7 C 3.531453 0.000000 8 H 3.812972 1.099386 0.000000 9 H 4.282075 1.099236 1.847837 0.000000 10 C 3.261020 1.381716 2.166864 2.155250 0.000000 11 H 3.895535 2.155285 3.110771 2.485766 1.101407 12 C 2.721611 2.425689 2.764845 3.415975 1.406585 13 H 3.123313 3.404677 3.847383 4.296207 2.159482 14 C 2.399397 2.828238 2.683994 3.913985 2.426150 15 H 3.029660 2.664266 2.101483 3.716894 2.771616 16 H 2.584326 3.918441 3.740508 4.995717 3.415971 11 12 13 14 15 11 H 0.000000 12 C 2.159615 0.000000 13 H 2.453348 1.101566 0.000000 14 C 3.400020 1.380533 2.153387 0.000000 15 H 3.858427 2.174179 3.118582 1.102012 0.000000 16 H 4.288489 2.153949 2.482940 1.099028 1.848206 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 -1.541397 -0.504349 -0.229072 2 1 0 -1.473902 -1.109393 -1.146777 3 1 0 -2.140132 -0.940150 0.584204 4 6 0 -1.346904 0.863357 -0.280022 5 1 0 -1.828129 1.516669 0.462829 6 1 0 -1.076894 1.348437 -1.229307 7 6 0 0.197260 -1.447963 0.510762 8 1 0 -0.009584 -1.067096 1.521111 9 1 0 -0.077905 -2.501150 0.357787 10 6 0 1.143480 -0.852049 -0.300838 11 1 0 1.641409 -1.438383 -1.089112 12 6 0 1.341440 0.540341 -0.277568 13 1 0 2.018409 0.984956 -1.024213 14 6 0 0.564795 1.356276 0.520521 15 1 0 0.191523 1.024663 1.502932 16 1 0 0.603161 2.447762 0.397849 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3666693 3.8592752 2.4558802 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 142.1721140825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999724 -0.001781 -0.000472 0.023414 Ang= -2.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111988533682 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0052 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 0.001378124 0.001809768 -0.000392207 2 1 -0.000505784 0.001144613 0.000047941 3 1 -0.000235192 -0.000381792 -0.000653633 4 6 -0.000521961 -0.000955951 -0.002029284 5 1 0.000282766 -0.000022431 0.000765740 6 1 -0.000557105 -0.000029932 -0.000874007 7 6 0.002000527 -0.002396116 0.001041731 8 1 -0.000297590 0.001510562 -0.001039222 9 1 0.000441085 -0.000525627 0.000807221 10 6 0.001641791 0.007716453 0.001253148 11 1 -0.000171846 0.000315689 -0.000149984 12 6 -0.004287121 -0.006606679 0.000456282 13 1 -0.000290739 -0.000107335 -0.000960190 14 6 -0.000153098 -0.000215131 0.002105817 15 1 0.000929510 -0.000855982 0.000039275 16 1 0.000346633 -0.000400110 -0.000418627 ------------------------------------------------------------------- Cartesian Forces: Max 0.007716453 RMS 0.001846988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007969262 RMS 0.001387193 Search for a saddle point. Step number 9 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11926 0.00258 0.00544 0.01245 0.01540 Eigenvalues --- 0.01885 0.02181 0.02210 0.02304 0.02743 Eigenvalues --- 0.03085 0.03233 0.03664 0.04268 0.05549 Eigenvalues --- 0.06557 0.06823 0.07999 0.09126 0.09581 Eigenvalues --- 0.09963 0.10217 0.10973 0.11099 0.16114 Eigenvalues --- 0.17644 0.18578 0.25701 0.26219 0.35755 Eigenvalues --- 0.36744 0.37725 0.38827 0.40970 0.41057 Eigenvalues --- 0.41766 0.41973 0.43742 0.49946 0.59844 Eigenvalues --- 0.68968 0.77468 Eigenvectors required to have negative eigenvalues: A26 A16 D8 R3 D3 1 -0.31360 -0.29350 0.27265 0.27265 -0.26201 D1 D5 A12 A3 D26 1 -0.25933 0.25633 0.25419 0.25083 0.22536 RFO step: Lambda0=2.881599158D-05 Lambda=-6.84439945D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03669756 RMS(Int)= 0.00061817 Iteration 2 RMS(Cart)= 0.00073613 RMS(Int)= 0.00016813 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00016813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08112 -0.00116 0.00000 -0.00144 -0.00144 2.07968 R2 2.07855 0.00020 0.00000 -0.00012 -0.00012 2.07843 R3 2.61237 -0.00212 0.00000 0.00589 0.00581 2.61817 R4 4.52205 0.00161 0.00000 -0.02120 -0.02119 4.50085 R5 2.07889 -0.00017 0.00000 -0.00023 -0.00023 2.07866 R6 2.07814 -0.00016 0.00000 -0.00014 -0.00014 2.07800 R7 4.46059 0.00118 0.00000 0.02577 0.02574 4.48634 R8 2.07754 0.00057 0.00000 0.00397 0.00395 2.08149 R9 2.07726 0.00018 0.00000 0.00045 0.00045 2.07771 R10 2.61106 -0.00186 0.00000 0.00092 0.00099 2.61205 R11 2.08136 -0.00035 0.00000 0.00081 0.00081 2.08216 R12 2.65806 -0.00797 0.00000 -0.01999 -0.01991 2.63815 R13 2.08166 -0.00030 0.00000 0.00064 0.00064 2.08230 R14 2.60883 -0.00095 0.00000 0.00187 0.00189 2.61072 R15 2.08250 -0.00125 0.00000 -0.00411 -0.00415 2.07835 R16 2.07686 -0.00013 0.00000 -0.00017 -0.00017 2.07669 A1 2.01731 -0.00018 0.00000 0.00173 0.00167 2.01899 A2 2.09928 -0.00075 0.00000 -0.00405 -0.00412 2.09516 A3 2.02755 0.00076 0.00000 0.01001 0.01015 2.03770 A4 2.08959 0.00083 0.00000 0.00260 0.00277 2.09237 A5 1.28126 0.00001 0.00000 0.00589 0.00608 1.28734 A6 1.74118 -0.00017 0.00000 -0.01315 -0.01351 1.72767 A7 2.09569 0.00055 0.00000 -0.00175 -0.00153 2.09416 A8 2.09760 -0.00040 0.00000 -0.00246 -0.00259 2.09500 A9 1.70265 -0.00082 0.00000 0.01625 0.01583 1.71847 A10 2.01346 -0.00007 0.00000 0.00306 0.00301 2.01647 A11 1.30204 0.00004 0.00000 -0.01667 -0.01648 1.28555 A12 2.05089 0.00090 0.00000 0.00024 0.00043 2.05132 A13 1.99623 0.00123 0.00000 0.00034 0.00046 1.99670 A14 2.11677 -0.00117 0.00000 0.00477 0.00448 2.12124 A15 2.09775 -0.00009 0.00000 -0.00480 -0.00462 2.09313 A16 1.08123 0.00448 0.00000 0.02422 0.02416 1.10539 A17 2.09485 -0.00055 0.00000 -0.00701 -0.00687 2.08798 A18 2.11017 0.00083 0.00000 0.00582 0.00552 2.11569 A19 2.06598 -0.00029 0.00000 0.00063 0.00077 2.06675 A20 2.06556 -0.00075 0.00000 0.00074 0.00090 2.06646 A21 2.11233 0.00150 0.00000 0.00436 0.00402 2.11635 A22 2.09326 -0.00066 0.00000 -0.00522 -0.00505 2.08821 A23 2.12711 -0.00145 0.00000 -0.01060 -0.01101 2.11610 A24 2.09764 -0.00025 0.00000 -0.00447 -0.00427 2.09337 A25 1.99345 0.00150 0.00000 0.00960 0.00968 2.00313 A26 1.12404 0.00191 0.00000 -0.02252 -0.02261 1.10143 D1 2.66227 0.00025 0.00000 0.05420 0.05432 2.71660 D2 -0.05041 0.00007 0.00000 0.05656 0.05654 0.00613 D3 -2.28500 -0.00017 0.00000 0.04409 0.04415 -2.24085 D4 -0.04986 0.00058 0.00000 0.05305 0.05306 0.00320 D5 -2.76254 0.00040 0.00000 0.05541 0.05527 -2.70727 D6 1.28605 0.00016 0.00000 0.04294 0.04289 1.32894 D7 -1.38306 0.00062 0.00000 0.05334 0.05338 -1.32968 D8 2.18744 0.00044 0.00000 0.05570 0.05560 2.24304 D9 -0.04715 0.00020 0.00000 0.04323 0.04321 -0.00394 D10 0.28422 0.00051 0.00000 -0.04004 -0.03995 0.24428 D11 2.21863 0.00021 0.00000 -0.03699 -0.03678 2.18185 D12 -2.00025 0.00111 0.00000 -0.03084 -0.03040 -2.03065 D13 2.07898 -0.00098 0.00000 -0.03548 -0.03589 2.04309 D14 -2.12383 -0.00022 0.00000 -0.04119 -0.04144 -2.16528 D15 -0.18745 -0.00037 0.00000 -0.04530 -0.04548 -0.23293 D16 -1.76784 -0.00026 0.00000 -0.02415 -0.02432 -1.79215 D17 1.77306 -0.00019 0.00000 -0.02376 -0.02401 1.74905 D18 2.69509 0.00108 0.00000 0.01188 0.01191 2.70699 D19 -0.61639 0.00097 0.00000 0.00806 0.00803 -0.60836 D20 -0.02438 0.00088 0.00000 0.01097 0.01094 -0.01344 D21 2.94732 0.00077 0.00000 0.00714 0.00707 2.95439 D22 -3.01604 0.00073 0.00000 0.03718 0.03725 -2.97878 D23 -0.04064 0.00129 0.00000 0.03580 0.03582 -0.00481 D24 -0.04159 0.00060 0.00000 0.03268 0.03269 -0.00890 D25 2.93381 0.00116 0.00000 0.03130 0.03126 2.96507 D26 0.59414 -0.00061 0.00000 0.01697 0.01700 0.61114 D27 -2.94889 -0.00087 0.00000 0.00296 0.00309 -2.94581 D28 -2.71626 -0.00004 0.00000 0.01615 0.01613 -2.70013 D29 0.02389 -0.00030 0.00000 0.00213 0.00221 0.02611 D30 -1.72515 -0.00235 0.00000 -0.03116 -0.03089 -1.75604 D31 1.79582 -0.00178 0.00000 -0.01524 -0.01497 1.78085 Item Value Threshold Converged? Maximum Force 0.007969 0.000450 NO RMS Force 0.001387 0.000300 NO Maximum Displacement 0.109040 0.001800 NO RMS Displacement 0.036659 0.001200 NO Predicted change in Energy=-3.436442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.031032 -0.818373 0.322205 2 1 0 -7.512819 -1.689330 -0.106784 3 1 0 -9.125734 -0.900680 0.389598 4 6 0 -7.433628 0.431177 0.286439 5 1 0 -8.054002 1.338547 0.328486 6 1 0 -6.443576 0.554871 -0.175821 7 6 0 -7.833465 -1.662558 2.266317 8 1 0 -8.549931 -0.916386 2.644675 9 1 0 -8.257297 -2.666693 2.121651 10 6 0 -6.470511 -1.507220 2.436064 11 1 0 -5.817146 -2.394434 2.438009 12 6 0 -5.876119 -0.244534 2.400318 13 1 0 -4.776029 -0.183413 2.384035 14 6 0 -6.627079 0.895556 2.188431 15 1 0 -7.649038 0.987258 2.584389 16 1 0 -6.126308 1.851432 1.980602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100519 0.000000 3 H 1.099858 1.862755 0.000000 4 C 1.385477 2.158111 2.155854 0.000000 5 H 2.157052 3.106506 2.483240 1.099979 0.000000 6 H 2.157278 2.486862 3.103594 1.099630 1.860631 7 C 2.128674 2.394815 2.402601 2.909212 3.579170 8 H 2.381749 3.040324 2.327481 2.936552 3.270382 9 H 2.589495 2.544682 2.621639 3.693674 4.393030 10 C 2.716272 2.754205 3.406776 3.050551 3.879139 11 H 3.444109 3.138224 4.168218 3.902094 4.836193 12 C 3.048195 3.324422 3.877308 2.711254 3.397323 13 H 3.905043 3.995245 4.838613 3.440996 4.157733 14 C 2.896797 3.568498 3.564483 2.117484 2.385738 15 H 2.919537 3.798037 3.249930 2.374068 2.318727 16 H 3.675067 4.337809 4.370580 2.568345 2.590086 6 7 8 9 10 6 H 0.000000 7 C 3.579500 0.000000 8 H 3.815302 1.101478 0.000000 9 H 4.352750 1.099476 1.850071 0.000000 10 C 3.327895 1.382240 2.171772 2.153099 0.000000 11 H 3.990353 2.151897 3.113752 2.475590 1.101834 12 C 2.756365 2.420734 2.767737 3.408008 1.396050 13 H 3.143030 3.398476 3.853248 4.284244 2.150916 14 C 2.395710 2.829378 2.681166 3.918122 2.420572 15 H 3.042837 2.675202 2.106917 3.733023 2.762851 16 H 2.536118 3.917160 3.738417 4.997445 3.406826 11 12 13 14 15 11 H 0.000000 12 C 2.151039 0.000000 13 H 2.444473 1.101907 0.000000 14 C 3.397398 1.381536 2.151469 0.000000 15 H 3.848778 2.166664 3.108825 1.099814 0.000000 16 H 4.281609 2.152168 2.475198 1.098938 1.852043 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 -1.434471 -0.742292 -0.251317 2 1 0 -1.244602 -1.288577 -1.187620 3 1 0 -1.960397 -1.307523 0.532012 4 6 0 -1.482366 0.642355 -0.253589 5 1 0 -2.043236 1.174333 0.528957 6 1 0 -1.336435 1.196585 -1.192056 7 6 0 0.440210 -1.402994 0.510455 8 1 0 0.136236 -1.057388 1.511159 9 1 0 0.373080 -2.490842 0.365786 10 6 0 1.280007 -0.651417 -0.289832 11 1 0 1.888039 -1.150458 -1.061384 12 6 0 1.226811 0.743613 -0.285341 13 1 0 1.801847 1.292461 -1.048425 14 6 0 0.329337 1.424208 0.514642 15 1 0 0.053630 1.047910 1.510622 16 1 0 0.174666 2.502661 0.370836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3723796 3.8515440 2.4507116 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 142.1525830154 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996540 -0.002530 -0.000486 -0.083071 Ang= -9.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111714227325 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 1.0052 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 0.002267750 0.002864405 0.000274113 2 1 -0.000752442 0.000812381 -0.000308144 3 1 0.000229030 -0.000360739 0.000100466 4 6 -0.001531316 -0.003790845 0.000674135 5 1 -0.000055604 -0.000024798 -0.000508851 6 1 -0.000350086 0.000019020 -0.000359626 7 6 0.000057160 -0.000424034 0.000821214 8 1 0.000871637 0.000183687 -0.000835812 9 1 0.000238948 0.000310883 -0.000374551 10 6 -0.002158553 -0.001339248 0.000312649 11 1 -0.000013571 -0.000061946 -0.000200571 12 6 0.001076876 0.001294516 0.000620989 13 1 0.000039189 -0.000002662 -0.000538676 14 6 0.000756689 0.000478514 0.000245140 15 1 -0.000731917 -0.000123147 -0.000219435 16 1 0.000056209 0.000164013 0.000296961 ------------------------------------------------------------------- Cartesian Forces: Max 0.003790845 RMS 0.000989017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003828933 RMS 0.000603854 Search for a saddle point. Step number 10 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11306 -0.00016 0.00762 0.01448 0.01724 Eigenvalues --- 0.01869 0.02184 0.02248 0.02446 0.02788 Eigenvalues --- 0.03118 0.03292 0.03653 0.04269 0.05540 Eigenvalues --- 0.06552 0.06843 0.07922 0.09158 0.09564 Eigenvalues --- 0.09967 0.10195 0.10938 0.11096 0.16088 Eigenvalues --- 0.17664 0.18573 0.25787 0.26228 0.35972 Eigenvalues --- 0.36785 0.37711 0.38788 0.40967 0.41074 Eigenvalues --- 0.41794 0.42013 0.43617 0.49946 0.59857 Eigenvalues --- 0.68992 0.77424 Eigenvectors required to have negative eigenvalues: D1 A26 A16 D3 R3 1 0.30005 0.29036 0.28156 0.28070 -0.26550 A3 D5 R4 A12 D8 1 -0.25535 -0.24774 0.24482 -0.24466 -0.24273 RFO step: Lambda0=1.688481522D-05 Lambda=-5.02028283D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.906 Iteration 1 RMS(Cart)= 0.13062854 RMS(Int)= 0.01862621 Iteration 2 RMS(Cart)= 0.02322499 RMS(Int)= 0.00267559 Iteration 3 RMS(Cart)= 0.00040681 RMS(Int)= 0.00264572 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00264572 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00264572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07968 -0.00088 0.00000 -0.00184 -0.00184 2.07784 R2 2.07843 -0.00019 0.00000 0.00084 0.00084 2.07927 R3 2.61817 -0.00383 0.00000 -0.02296 -0.02418 2.59399 R4 4.50085 -0.00038 0.00000 -0.08804 -0.08875 4.41211 R5 2.07866 -0.00001 0.00000 0.00201 0.00201 2.08067 R6 2.07800 -0.00016 0.00000 -0.00004 -0.00004 2.07796 R7 4.48634 0.00057 0.00000 -0.01167 -0.01142 4.47492 R8 2.08149 -0.00058 0.00000 -0.00148 -0.00148 2.08001 R9 2.07771 -0.00033 0.00000 -0.00444 -0.00444 2.07327 R10 2.61205 -0.00106 0.00000 -0.00220 -0.00122 2.61083 R11 2.08216 0.00004 0.00000 -0.00155 -0.00155 2.08062 R12 2.63815 0.00171 0.00000 0.04133 0.04269 2.68084 R13 2.08230 0.00005 0.00000 -0.00166 -0.00166 2.08064 R14 2.61072 0.00011 0.00000 0.00452 0.00490 2.61562 R15 2.07835 0.00047 0.00000 0.00674 0.00577 2.08412 R16 2.07669 0.00011 0.00000 0.00227 0.00227 2.07896 A1 2.01899 -0.00023 0.00000 -0.02560 -0.03110 1.98789 A2 2.09516 0.00005 0.00000 -0.01217 -0.01042 2.08473 A3 2.03770 0.00022 0.00000 0.10326 0.10281 2.14052 A4 2.09237 0.00007 0.00000 0.01828 0.02239 2.11476 A5 1.28734 -0.00023 0.00000 0.10981 0.11427 1.40161 A6 1.72767 0.00020 0.00000 -0.14047 -0.14634 1.58133 A7 2.09416 -0.00004 0.00000 -0.01217 -0.00940 2.08476 A8 2.09500 -0.00015 0.00000 -0.00820 -0.00955 2.08545 A9 1.71847 0.00034 0.00000 0.13550 0.12775 1.84622 A10 2.01647 -0.00002 0.00000 -0.00164 -0.00374 2.01273 A11 1.28555 -0.00005 0.00000 -0.06813 -0.06412 1.22144 A12 2.05132 0.00016 0.00000 -0.03733 -0.03560 2.01572 A13 1.99670 0.00033 0.00000 0.03169 0.03163 2.02833 A14 2.12124 -0.00024 0.00000 -0.03553 -0.03702 2.08423 A15 2.09313 -0.00005 0.00000 0.01542 0.01680 2.10993 A16 1.10539 0.00067 0.00000 -0.00883 -0.00797 1.09742 A17 2.08798 -0.00013 0.00000 0.01330 0.01413 2.10210 A18 2.11569 0.00013 0.00000 -0.01700 -0.01862 2.09707 A19 2.06675 -0.00002 0.00000 0.00162 0.00210 2.06885 A20 2.06646 0.00034 0.00000 -0.00233 -0.00166 2.06479 A21 2.11635 -0.00056 0.00000 -0.00490 -0.00702 2.10933 A22 2.08821 0.00017 0.00000 0.00284 0.00366 2.09186 A23 2.11610 -0.00020 0.00000 0.01843 0.01552 2.13162 A24 2.09337 0.00018 0.00000 -0.00971 -0.00798 2.08539 A25 2.00313 0.00008 0.00000 -0.02465 -0.02415 1.97898 A26 1.10143 0.00127 0.00000 0.00460 0.00520 1.10663 D1 2.71660 -0.00060 0.00000 0.15284 0.15439 2.87099 D2 0.00613 -0.00006 0.00000 0.21130 0.21079 0.21692 D3 -2.24085 -0.00047 0.00000 0.14962 0.14788 -2.09297 D4 0.00320 -0.00026 0.00000 0.21066 0.21024 0.21344 D5 -2.70727 0.00029 0.00000 0.26912 0.26664 -2.44063 D6 1.32894 -0.00013 0.00000 0.20744 0.20373 1.53267 D7 -1.32968 -0.00010 0.00000 0.16123 0.16392 -1.16576 D8 2.24304 0.00044 0.00000 0.21969 0.22031 2.46335 D9 -0.00394 0.00003 0.00000 0.15801 0.15741 0.15347 D10 0.24428 -0.00010 0.00000 -0.27974 -0.28598 -0.04170 D11 2.18185 -0.00048 0.00000 -0.27378 -0.26443 1.91742 D12 -2.03065 -0.00046 0.00000 -0.21793 -0.21365 -2.24430 D13 2.04309 0.00008 0.00000 -0.18557 -0.18943 1.85366 D14 -2.16528 -0.00004 0.00000 -0.23307 -0.23699 -2.40226 D15 -0.23293 -0.00011 0.00000 -0.26100 -0.26162 -0.49455 D16 -1.79215 0.00050 0.00000 0.02630 0.02274 -1.76941 D17 1.74905 0.00040 0.00000 -0.00891 -0.01317 1.73587 D18 2.70699 0.00014 0.00000 0.03789 0.03729 2.74428 D19 -0.60836 0.00003 0.00000 0.02408 0.02211 -0.58625 D20 -0.01344 -0.00005 0.00000 -0.00192 -0.00283 -0.01627 D21 2.95439 -0.00016 0.00000 -0.01573 -0.01800 2.93639 D22 -2.97878 0.00014 0.00000 0.10039 0.10133 -2.87745 D23 -0.00481 -0.00017 0.00000 0.07067 0.07044 0.06563 D24 -0.00890 0.00002 0.00000 0.08790 0.08766 0.07877 D25 2.96507 -0.00029 0.00000 0.05819 0.05677 3.02185 D26 0.61114 -0.00022 0.00000 0.03595 0.03735 0.64849 D27 -2.94581 -0.00005 0.00000 -0.01455 -0.01276 -2.95857 D28 -2.70013 -0.00051 0.00000 0.00537 0.00546 -2.69467 D29 0.02611 -0.00034 0.00000 -0.04513 -0.04465 -0.01854 D30 -1.75604 0.00043 0.00000 -0.01972 -0.01592 -1.77197 D31 1.78085 0.00025 0.00000 0.02565 0.02848 1.80934 Item Value Threshold Converged? Maximum Force 0.003829 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.451083 0.001800 NO RMS Displacement 0.146248 0.001200 NO Predicted change in Energy=-4.197775D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.942906 -0.870869 0.312851 2 1 0 -7.274116 -1.642864 -0.094272 3 1 0 -9.011323 -1.123990 0.241550 4 6 0 -7.523137 0.435591 0.347626 5 1 0 -8.260906 1.237131 0.507389 6 1 0 -6.622517 0.729777 -0.210475 7 6 0 -7.878529 -1.605534 2.255970 8 1 0 -8.522299 -0.770685 2.572386 9 1 0 -8.373464 -2.575524 2.122374 10 6 0 -6.514962 -1.527731 2.464379 11 1 0 -5.905217 -2.443103 2.514750 12 6 0 -5.852578 -0.275604 2.387145 13 1 0 -4.754685 -0.270032 2.304292 14 6 0 -6.565115 0.892863 2.180289 15 1 0 -7.557332 1.062447 2.630919 16 1 0 -6.024628 1.823350 1.951442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099547 0.000000 3 H 1.100305 1.843880 0.000000 4 C 1.372681 2.139452 2.158297 0.000000 5 H 2.140709 3.103243 2.491725 1.101042 0.000000 6 H 2.139945 2.463231 3.057315 1.099608 1.859315 7 C 2.078362 2.427003 2.360720 2.816784 3.359240 8 H 2.334787 3.070785 2.407647 2.720843 2.892035 9 H 2.523014 2.644228 2.459942 3.597165 4.142124 10 C 2.664500 2.671379 3.366867 3.058053 3.810852 11 H 3.387101 3.053074 4.068832 3.949806 4.808627 12 C 3.004414 3.169794 3.911650 2.730604 3.409090 13 H 3.806783 3.739694 4.806571 3.462769 4.218292 14 C 2.914855 3.479399 3.716227 2.117914 2.406829 15 H 3.042995 3.850400 3.550167 2.368026 2.243861 16 H 3.691014 4.214356 4.531103 2.596850 2.725781 6 7 8 9 10 6 H 0.000000 7 C 3.621408 0.000000 8 H 3.688478 1.100696 0.000000 9 H 4.408289 1.097128 1.866040 0.000000 10 C 3.501822 1.381594 2.148065 2.160756 0.000000 11 H 4.243647 2.159271 3.106353 2.502746 1.101015 12 C 2.889849 2.427014 2.721549 3.422660 1.418640 13 H 3.288232 3.397691 3.810177 4.294643 2.169335 14 C 2.397008 2.823609 2.598404 3.911929 2.437723 15 H 3.009662 2.713278 2.072429 3.762914 2.797015 16 H 2.495447 3.909850 3.654169 4.989623 3.425386 11 12 13 14 15 11 H 0.000000 12 C 2.171890 0.000000 13 H 2.467844 1.101030 0.000000 14 C 3.417016 1.384129 2.155309 0.000000 15 H 3.877095 2.180824 3.120420 1.102869 0.000000 16 H 4.305136 2.150592 2.473763 1.100138 1.841153 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 -1.482855 -0.518683 -0.343079 2 1 0 -1.280849 -0.952658 -1.332959 3 1 0 -2.163668 -1.120812 0.277087 4 6 0 -1.373411 0.838120 -0.165997 5 1 0 -1.813669 1.304468 0.728982 6 1 0 -1.289443 1.493650 -1.044841 7 6 0 0.161822 -1.407547 0.564966 8 1 0 -0.103516 -0.895706 1.502594 9 1 0 -0.116124 -2.466608 0.495513 10 6 0 1.154855 -0.880700 -0.238228 11 1 0 1.694262 -1.522540 -0.951891 12 6 0 1.334692 0.524106 -0.320185 13 1 0 1.947755 0.924857 -1.142266 14 6 0 0.576322 1.383345 0.455958 15 1 0 0.289781 1.139037 1.492552 16 1 0 0.606920 2.464468 0.254611 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3888300 3.8939990 2.4776509 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 142.4029802951 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996709 0.007350 0.002785 0.080684 Ang= 9.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114161300630 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004596139 -0.017535882 0.001432053 2 1 0.000684132 -0.000981043 -0.001879670 3 1 -0.001275270 0.001110938 0.002417150 4 6 0.004860011 0.017929221 -0.000204109 5 1 -0.000028069 0.000730038 -0.001869669 6 1 0.002058298 0.001016066 0.002495179 7 6 -0.000817699 0.003300803 -0.004387707 8 1 -0.003555436 -0.001812919 0.002035691 9 1 -0.000170772 -0.000855643 0.002240097 10 6 0.016014869 0.020343878 -0.001333880 11 1 -0.000192424 0.000930515 -0.000279578 12 6 -0.013169068 -0.020155998 0.000251453 13 1 -0.000493967 -0.000370162 0.001541671 14 6 -0.000417306 -0.000809881 -0.000842730 15 1 0.001119769 -0.002245259 -0.000155939 16 1 -0.000020930 -0.000594672 -0.001460010 ------------------------------------------------------------------- Cartesian Forces: Max 0.020343878 RMS 0.006499397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024286149 RMS 0.003840455 Search for a saddle point. Step number 11 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11882 0.00270 0.01102 0.01475 0.01674 Eigenvalues --- 0.02103 0.02144 0.02237 0.02396 0.02796 Eigenvalues --- 0.03123 0.03279 0.03640 0.04398 0.05655 Eigenvalues --- 0.06483 0.06839 0.07992 0.09074 0.09435 Eigenvalues --- 0.09963 0.10060 0.10902 0.11047 0.16057 Eigenvalues --- 0.17662 0.18492 0.26173 0.26701 0.35822 Eigenvalues --- 0.36755 0.37640 0.38770 0.40973 0.41048 Eigenvalues --- 0.41785 0.42050 0.43506 0.49948 0.59864 Eigenvalues --- 0.68971 0.77400 Eigenvectors required to have negative eigenvalues: D5 A26 R4 A16 D8 1 0.28852 -0.28248 -0.27890 -0.27789 0.26628 R3 D1 A3 D3 A12 1 0.26534 -0.26375 0.25437 -0.25387 0.24535 RFO step: Lambda0=1.024064262D-03 Lambda=-4.65025637D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05679901 RMS(Int)= 0.00176069 Iteration 2 RMS(Cart)= 0.00199428 RMS(Int)= 0.00050448 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00050447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07784 0.00180 0.00000 0.00010 0.00010 2.07794 R2 2.07927 0.00083 0.00000 0.00046 0.00046 2.07973 R3 2.59399 0.01750 0.00000 0.01840 0.01818 2.61217 R4 4.41211 0.00009 0.00000 0.06513 0.06503 4.47713 R5 2.08067 0.00028 0.00000 -0.00114 -0.00114 2.07953 R6 2.07796 0.00069 0.00000 -0.00054 -0.00054 2.07742 R7 4.47492 -0.00297 0.00000 -0.00945 -0.00944 4.46548 R8 2.08001 0.00013 0.00000 0.00018 0.00026 2.08027 R9 2.07327 0.00056 0.00000 0.00244 0.00244 2.07571 R10 2.61083 0.00362 0.00000 0.00207 0.00233 2.61317 R11 2.08062 -0.00089 0.00000 0.00151 0.00151 2.08213 R12 2.68084 -0.02429 0.00000 -0.05600 -0.05576 2.62508 R13 2.08064 -0.00061 0.00000 0.00221 0.00221 2.08285 R14 2.61562 -0.00113 0.00000 -0.00479 -0.00480 2.61083 R15 2.08412 -0.00076 0.00000 -0.00343 -0.00366 2.08046 R16 2.07896 -0.00021 0.00000 -0.00136 -0.00136 2.07760 A1 1.98789 0.00083 0.00000 0.02645 0.02506 2.01295 A2 2.08473 -0.00077 0.00000 0.00182 0.00211 2.08684 A3 2.14052 0.00092 0.00000 -0.04516 -0.04555 2.09497 A4 2.11476 0.00019 0.00000 -0.01423 -0.01330 2.10146 A5 1.40161 -0.00054 0.00000 -0.06623 -0.06557 1.33604 A6 1.58133 -0.00070 0.00000 0.06752 0.06696 1.64828 A7 2.08476 -0.00011 0.00000 0.00298 0.00322 2.08798 A8 2.08545 0.00225 0.00000 0.02053 0.01953 2.10498 A9 1.84622 -0.00464 0.00000 -0.05339 -0.05424 1.79199 A10 2.01273 -0.00122 0.00000 -0.00198 -0.00235 2.01038 A11 1.22144 0.00254 0.00000 0.02449 0.02503 1.24647 A12 2.01572 0.00028 0.00000 -0.00943 -0.00901 2.00671 A13 2.02833 -0.00066 0.00000 -0.01855 -0.01852 2.00981 A14 2.08423 0.00100 0.00000 0.02852 0.02843 2.11266 A15 2.10993 -0.00072 0.00000 -0.01240 -0.01227 2.09766 A16 1.09742 -0.00488 0.00000 0.00653 0.00620 1.10362 A17 2.10210 -0.00036 0.00000 -0.01530 -0.01527 2.08683 A18 2.09707 0.00150 0.00000 0.01699 0.01685 2.11392 A19 2.06885 -0.00106 0.00000 -0.00016 -0.00012 2.06873 A20 2.06479 -0.00190 0.00000 -0.00008 0.00005 2.06484 A21 2.10933 0.00282 0.00000 0.01245 0.01198 2.12130 A22 2.09186 -0.00075 0.00000 -0.00877 -0.00863 2.08323 A23 2.13162 -0.00098 0.00000 -0.00449 -0.00554 2.12608 A24 2.08539 -0.00021 0.00000 0.00474 0.00498 2.09037 A25 1.97898 0.00112 0.00000 0.01484 0.01500 1.99397 A26 1.10663 -0.00479 0.00000 0.01185 0.01178 1.11841 D1 2.87099 -0.00005 0.00000 -0.04507 -0.04492 2.82607 D2 0.21692 -0.00181 0.00000 -0.09344 -0.09380 0.12312 D3 -2.09297 0.00050 0.00000 -0.04353 -0.04383 -2.13679 D4 0.21344 -0.00087 0.00000 -0.08551 -0.08557 0.12787 D5 -2.44063 -0.00263 0.00000 -0.13388 -0.13445 -2.57508 D6 1.53267 -0.00032 0.00000 -0.08396 -0.08448 1.44819 D7 -1.16576 0.00021 0.00000 -0.05076 -0.05027 -1.21604 D8 2.46335 -0.00155 0.00000 -0.09914 -0.09915 2.36420 D9 0.15347 0.00076 0.00000 -0.04922 -0.04918 0.10429 D10 -0.04170 0.00146 0.00000 0.11666 0.11501 0.07331 D11 1.91742 0.00218 0.00000 0.10343 0.10560 2.02302 D12 -2.24430 0.00257 0.00000 0.08197 0.08243 -2.16187 D13 1.85366 -0.00096 0.00000 0.05470 0.05452 1.90818 D14 -2.40226 0.00051 0.00000 0.07549 0.07498 -2.32728 D15 -0.49455 0.00002 0.00000 0.08456 0.08358 -0.41097 D16 -1.76941 -0.00221 0.00000 -0.02338 -0.02364 -1.79305 D17 1.73587 -0.00095 0.00000 -0.01342 -0.01382 1.72205 D18 2.74428 -0.00051 0.00000 0.00030 0.00040 2.74468 D19 -0.58625 -0.00016 0.00000 0.00971 0.00967 -0.57658 D20 -0.01627 0.00077 0.00000 0.01147 0.01143 -0.00484 D21 2.93639 0.00112 0.00000 0.02088 0.02069 2.95708 D22 -2.87745 -0.00089 0.00000 -0.06180 -0.06175 -2.93920 D23 0.06563 -0.00002 0.00000 -0.04231 -0.04222 0.02341 D24 0.07877 -0.00048 0.00000 -0.05424 -0.05423 0.02454 D25 3.02185 0.00039 0.00000 -0.03475 -0.03470 2.98714 D26 0.64849 -0.00006 0.00000 -0.02916 -0.02907 0.61942 D27 -2.95857 0.00003 0.00000 0.01268 0.01279 -2.94578 D28 -2.69467 0.00070 0.00000 -0.00834 -0.00833 -2.70300 D29 -0.01854 0.00080 0.00000 0.03350 0.03352 0.01498 D30 -1.77197 -0.00202 0.00000 0.00934 0.00977 -1.76219 D31 1.80934 -0.00182 0.00000 -0.02808 -0.02787 1.78147 Item Value Threshold Converged? Maximum Force 0.024286 0.000450 NO RMS Force 0.003840 0.000300 NO Maximum Displacement 0.152100 0.001800 NO RMS Displacement 0.056647 0.001200 NO Predicted change in Energy=-2.130808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.972574 -0.850312 0.310133 2 1 0 -7.347818 -1.659375 -0.095105 3 1 0 -9.056011 -1.043503 0.303295 4 6 0 -7.493129 0.446179 0.311668 5 1 0 -8.195006 1.285701 0.428027 6 1 0 -6.546901 0.693610 -0.190270 7 6 0 -7.864393 -1.629467 2.274048 8 1 0 -8.549574 -0.835192 2.607944 9 1 0 -8.322765 -2.619992 2.150425 10 6 0 -6.497731 -1.512755 2.449634 11 1 0 -5.872675 -2.419901 2.469270 12 6 0 -5.869409 -0.275250 2.390587 13 1 0 -4.768584 -0.249806 2.341841 14 6 0 -6.583780 0.888807 2.182179 15 1 0 -7.592703 1.033033 2.598501 16 1 0 -6.050662 1.823444 1.956439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099601 0.000000 3 H 1.100547 1.859017 0.000000 4 C 1.382302 2.149404 2.159125 0.000000 5 H 2.150797 3.108837 2.486378 1.100440 0.000000 6 H 2.160242 2.487381 3.091407 1.099323 1.857178 7 C 2.115596 2.425001 2.376378 2.880465 3.466310 8 H 2.369197 3.070826 2.368814 2.833879 3.062016 9 H 2.577028 2.629774 2.536702 3.670249 4.270529 10 C 2.681689 2.686976 3.372204 3.065801 3.846945 11 H 3.396330 3.054581 4.088954 3.936436 4.826114 12 C 3.013684 3.206269 3.886056 2.734745 3.420031 13 H 3.841094 3.818120 4.813279 3.468306 4.214360 14 C 2.908236 3.501857 3.657314 2.126416 2.414667 15 H 2.987962 3.816352 3.423629 2.363032 2.266620 16 H 3.681445 4.245170 4.470390 2.585119 2.687642 6 7 8 9 10 6 H 0.000000 7 C 3.633915 0.000000 8 H 3.765360 1.100833 0.000000 9 H 4.428601 1.098420 1.856415 0.000000 10 C 3.440865 1.382830 2.166614 2.155516 0.000000 11 H 4.149902 2.151706 3.113892 2.478839 1.101814 12 C 2.838751 2.414011 2.746646 3.402124 1.389134 13 H 3.234816 3.390000 3.835281 4.276287 2.143971 14 C 2.380750 2.826679 2.649112 3.916216 2.417940 15 H 2.997691 2.695921 2.099037 3.752113 2.775277 16 H 2.476113 3.913194 3.706395 4.994417 3.401960 11 12 13 14 15 11 H 0.000000 12 C 2.146096 0.000000 13 H 2.438148 1.102198 0.000000 14 C 3.396415 1.381590 2.148690 0.000000 15 H 3.859786 2.173609 3.112427 1.100932 0.000000 16 H 4.277925 2.150780 2.467919 1.099418 1.847941 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 -1.411497 -0.727664 -0.314426 2 1 0 -1.164848 -1.171904 -1.289585 3 1 0 -1.965774 -1.382646 0.374761 4 6 0 -1.494923 0.646722 -0.192503 5 1 0 -2.019878 1.085629 0.669327 6 1 0 -1.431729 1.292230 -1.080104 7 6 0 0.404385 -1.388872 0.546460 8 1 0 0.072080 -0.984338 1.514840 9 1 0 0.320697 -2.479151 0.442458 10 6 0 1.269259 -0.677370 -0.264696 11 1 0 1.876875 -1.211816 -1.012469 12 6 0 1.236729 0.710778 -0.305666 13 1 0 1.802293 1.223595 -1.100647 14 6 0 0.361553 1.436680 0.479142 15 1 0 0.090284 1.114538 1.496338 16 1 0 0.226966 2.512216 0.295214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3860474 3.8636316 2.4629070 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 142.2865003017 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997176 -0.004947 -0.002250 -0.074904 Ang= -8.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112281057924 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0052 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 -0.000216442 -0.000781876 -0.000045308 2 1 -0.000636663 -0.000336879 -0.001063372 3 1 0.000320506 0.000256363 0.001074726 4 6 0.000102983 0.001320721 0.000705585 5 1 0.000000658 0.000151113 -0.001137288 6 1 0.000476090 -0.000739534 0.000565358 7 6 0.000238084 0.000487912 -0.001435133 8 1 -0.000477993 -0.000707867 0.000482994 9 1 -0.000019844 -0.000003762 0.000239604 10 6 -0.004115239 -0.007962534 0.000926696 11 1 0.000004512 -0.000375684 0.000065991 12 6 0.004479935 0.007479789 -0.000477038 13 1 0.000373049 0.000220544 0.000245385 14 6 -0.000749398 0.002111900 -0.000228731 15 1 0.000236697 -0.001022626 0.000279636 16 1 -0.000016932 -0.000097580 -0.000199106 ------------------------------------------------------------------- Cartesian Forces: Max 0.007962534 RMS 0.001913810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009297359 RMS 0.001163652 Search for a saddle point. Step number 12 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11889 -0.00518 0.01183 0.01424 0.01605 Eigenvalues --- 0.02130 0.02223 0.02287 0.02467 0.02785 Eigenvalues --- 0.03118 0.03262 0.03675 0.04465 0.05714 Eigenvalues --- 0.06534 0.06839 0.08013 0.09112 0.09511 Eigenvalues --- 0.10131 0.10189 0.10952 0.11080 0.16101 Eigenvalues --- 0.17759 0.18663 0.26173 0.28610 0.36704 Eigenvalues --- 0.36956 0.38116 0.38785 0.40984 0.41161 Eigenvalues --- 0.41810 0.42401 0.43987 0.49950 0.59858 Eigenvalues --- 0.69019 0.77597 Eigenvectors required to have negative eigenvalues: D5 A16 A26 D8 D1 1 0.28459 -0.28457 -0.28287 0.26989 -0.26923 A3 R4 R3 D3 A12 1 0.26383 -0.26053 0.26029 -0.25357 0.23762 RFO step: Lambda0=6.219984731D-06 Lambda=-6.41542362D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11513793 RMS(Int)= 0.01244243 Iteration 2 RMS(Cart)= 0.01667800 RMS(Int)= 0.00178264 Iteration 3 RMS(Cart)= 0.00019148 RMS(Int)= 0.00177429 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00177429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07794 0.00028 0.00000 0.00129 0.00129 2.07923 R2 2.07973 -0.00037 0.00000 -0.00850 -0.00850 2.07124 R3 2.61217 0.00133 0.00000 0.01174 0.01165 2.62383 R4 4.47713 -0.00012 0.00000 -0.11582 -0.11572 4.36141 R5 2.07953 -0.00001 0.00000 0.00002 0.00002 2.07955 R6 2.07742 -0.00001 0.00000 0.00011 0.00011 2.07753 R7 4.46548 0.00015 0.00000 0.03550 0.03537 4.50086 R8 2.08027 0.00022 0.00000 0.00551 0.00562 2.08589 R9 2.07571 -0.00002 0.00000 0.00131 0.00131 2.07702 R10 2.61317 0.00031 0.00000 -0.00550 -0.00527 2.60790 R11 2.08213 0.00031 0.00000 -0.00057 -0.00057 2.08155 R12 2.62508 0.00930 0.00000 0.09171 0.09179 2.71687 R13 2.08285 0.00037 0.00000 -0.00260 -0.00260 2.08025 R14 2.61083 0.00071 0.00000 -0.00173 -0.00189 2.60894 R15 2.08046 -0.00035 0.00000 -0.00403 -0.00417 2.07629 R16 2.07760 -0.00005 0.00000 -0.00229 -0.00229 2.07531 A1 2.01295 -0.00005 0.00000 0.00021 -0.00210 2.01085 A2 2.08684 0.00016 0.00000 0.01443 0.01518 2.10202 A3 2.09497 -0.00020 0.00000 -0.06909 -0.06956 2.02541 A4 2.10146 -0.00018 0.00000 -0.01662 -0.01456 2.08690 A5 1.33604 -0.00067 0.00000 -0.06750 -0.06466 1.27138 A6 1.64828 0.00083 0.00000 0.11861 0.11424 1.76253 A7 2.08798 -0.00014 0.00000 0.00013 0.00191 2.08989 A8 2.10498 -0.00024 0.00000 -0.01508 -0.01396 2.09103 A9 1.79199 0.00043 0.00000 -0.10786 -0.11197 1.68001 A10 2.01038 0.00022 0.00000 0.00780 0.00526 2.01564 A11 1.24647 0.00010 0.00000 0.05914 0.06107 1.30754 A12 2.00671 -0.00012 0.00000 0.08576 0.08612 2.09282 A13 2.00981 -0.00009 0.00000 -0.02376 -0.02392 1.98589 A14 2.11266 -0.00016 0.00000 0.03045 0.02974 2.14240 A15 2.09766 0.00004 0.00000 -0.01203 -0.01115 2.08651 A16 1.10362 0.00033 0.00000 0.05138 0.05393 1.15755 A17 2.08683 -0.00006 0.00000 0.00624 0.00721 2.09405 A18 2.11392 -0.00028 0.00000 0.00631 0.00441 2.11833 A19 2.06873 0.00031 0.00000 -0.01201 -0.01128 2.05745 A20 2.06484 0.00044 0.00000 0.00211 0.00303 2.06788 A21 2.12130 -0.00058 0.00000 -0.02340 -0.02570 2.09560 A22 2.08323 0.00012 0.00000 0.02127 0.02242 2.10565 A23 2.12608 -0.00012 0.00000 -0.03383 -0.03462 2.09146 A24 2.09037 0.00009 0.00000 0.01085 0.01200 2.10237 A25 1.99397 0.00003 0.00000 0.02210 0.02192 2.01589 A26 1.11841 0.00065 0.00000 -0.04028 -0.03884 1.07957 D1 2.82607 -0.00089 0.00000 -0.14850 -0.14802 2.67805 D2 0.12312 -0.00051 0.00000 -0.13183 -0.13215 -0.00903 D3 -2.13679 -0.00057 0.00000 -0.13738 -0.13873 -2.27553 D4 0.12787 -0.00069 0.00000 -0.14355 -0.14371 -0.01585 D5 -2.57508 -0.00031 0.00000 -0.12689 -0.12784 -2.70292 D6 1.44819 -0.00037 0.00000 -0.13243 -0.13443 1.31376 D7 -1.21604 -0.00041 0.00000 -0.13543 -0.13305 -1.34909 D8 2.36420 -0.00003 0.00000 -0.11877 -0.11718 2.24702 D9 0.10429 -0.00009 0.00000 -0.12432 -0.12377 -0.01948 D10 0.07331 0.00064 0.00000 0.25396 0.25067 0.32398 D11 2.02302 0.00023 0.00000 0.22052 0.22435 2.24738 D12 -2.16187 -0.00011 0.00000 0.17928 0.18183 -1.98004 D13 1.90818 0.00092 0.00000 0.21425 0.21128 2.11946 D14 -2.32728 0.00066 0.00000 0.24737 0.24337 -2.08391 D15 -0.41097 0.00096 0.00000 0.26196 0.26516 -0.14581 D16 -1.79305 -0.00033 0.00000 -0.01915 -0.02169 -1.81474 D17 1.72205 0.00026 0.00000 -0.00071 -0.00346 1.71859 D18 2.74468 -0.00052 0.00000 0.01131 0.01073 2.75542 D19 -0.57658 -0.00068 0.00000 0.01356 0.01181 -0.56477 D20 -0.00484 0.00013 0.00000 0.03248 0.03193 0.02709 D21 2.95708 -0.00003 0.00000 0.03474 0.03300 2.99008 D22 -2.93920 0.00012 0.00000 -0.02108 -0.01990 -2.95910 D23 0.02341 -0.00001 0.00000 -0.01895 -0.01906 0.00434 D24 0.02454 -0.00008 0.00000 -0.01703 -0.01703 0.00751 D25 2.98714 -0.00020 0.00000 -0.01491 -0.01619 2.97095 D26 0.61942 0.00035 0.00000 -0.00570 -0.00399 0.61543 D27 -2.94578 0.00035 0.00000 -0.00275 -0.00070 -2.94648 D28 -2.70300 0.00026 0.00000 -0.00554 -0.00521 -2.70822 D29 0.01498 0.00026 0.00000 -0.00258 -0.00192 0.01306 D30 -1.76219 0.00027 0.00000 -0.00430 -0.00072 -1.76291 D31 1.78147 0.00026 0.00000 -0.00550 -0.00247 1.77900 Item Value Threshold Converged? Maximum Force 0.009297 0.000450 NO RMS Force 0.001164 0.000300 NO Maximum Displacement 0.430637 0.001800 NO RMS Displacement 0.125553 0.001200 NO Predicted change in Energy=-3.652115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.045801 -0.802292 0.341103 2 1 0 -7.575701 -1.694307 -0.099283 3 1 0 -9.138570 -0.839795 0.417095 4 6 0 -7.404240 0.428056 0.291218 5 1 0 -7.997716 1.354500 0.313182 6 1 0 -6.416219 0.510306 -0.183852 7 6 0 -7.827309 -1.685151 2.257292 8 1 0 -8.567978 -0.935336 2.585276 9 1 0 -8.240601 -2.697594 2.146844 10 6 0 -6.468823 -1.520346 2.435798 11 1 0 -5.803841 -2.398465 2.441157 12 6 0 -5.861886 -0.217516 2.400248 13 1 0 -4.763442 -0.150706 2.372669 14 6 0 -6.640560 0.902831 2.189244 15 1 0 -7.657904 0.946990 2.601867 16 1 0 -6.173126 1.874043 1.978757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100284 0.000000 3 H 1.096050 1.854562 0.000000 4 C 1.388469 2.164789 2.152021 0.000000 5 H 2.157509 3.105390 2.475334 1.100452 0.000000 6 H 2.157320 2.492361 3.097597 1.099383 1.860334 7 C 2.121075 2.369987 2.412543 2.917204 3.612213 8 H 2.307960 2.960998 2.244039 2.911327 3.275814 9 H 2.625037 2.548287 2.692545 3.729951 4.454299 10 C 2.718493 2.771656 3.415533 3.044749 3.886869 11 H 3.461847 3.176345 4.200798 3.895220 4.840053 12 C 3.058027 3.371310 3.880308 2.691399 3.374737 13 H 3.914806 4.049945 4.841577 3.411923 4.119182 14 C 2.880585 3.585662 3.523821 2.100267 2.359128 15 H 2.884702 3.778812 3.187193 2.381750 2.349385 16 H 3.653983 4.361030 4.312490 2.540533 2.524518 6 7 8 9 10 6 H 0.000000 7 C 3.573568 0.000000 8 H 3.793154 1.103806 0.000000 9 H 4.364761 1.099113 1.845251 0.000000 10 C 3.314948 1.380039 2.184270 2.146766 0.000000 11 H 3.965682 2.153380 3.130810 2.472630 1.101510 12 C 2.741274 2.457087 2.805787 3.445764 1.437708 13 H 3.115190 3.428574 3.890417 4.316049 2.188201 14 C 2.415780 2.847921 2.692701 3.940176 2.441734 15 H 3.081024 2.660000 2.090852 3.718814 2.743946 16 H 2.568220 3.934688 3.741096 5.020216 3.437761 11 12 13 14 15 11 H 0.000000 12 C 2.182105 0.000000 13 H 2.477810 1.100819 0.000000 14 C 3.414984 1.380591 2.160361 0.000000 15 H 3.828244 2.149978 3.104091 1.098725 0.000000 16 H 4.313295 2.156187 2.498396 1.098205 1.858026 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 -1.393685 -0.808532 -0.233393 2 1 0 -1.198477 -1.383609 -1.150893 3 1 0 -1.901186 -1.361661 0.565242 4 6 0 -1.493745 0.575584 -0.278716 5 1 0 -2.093116 1.104659 0.477478 6 1 0 -1.368755 1.101471 -1.236037 7 6 0 0.509933 -1.399740 0.491639 8 1 0 0.129675 -1.083536 1.478456 9 1 0 0.534442 -2.490007 0.354643 10 6 0 1.316001 -0.597318 -0.289950 11 1 0 1.958910 -1.048654 -1.062146 12 6 0 1.185183 0.834363 -0.276539 13 1 0 1.724037 1.417888 -1.038732 14 6 0 0.242071 1.435253 0.533093 15 1 0 0.011448 1.003619 1.516811 16 1 0 0.008467 2.502173 0.418365 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3184101 3.8763580 2.4420892 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 142.0102498908 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999497 -0.004753 0.001551 -0.031310 Ang= -3.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113900465165 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005978414 0.005942537 -0.005857956 2 1 0.000250365 0.001105260 -0.000523002 3 1 -0.002563411 -0.000476970 0.000851083 4 6 -0.005398260 -0.007412024 -0.001274775 5 1 -0.000112196 -0.000043812 -0.000511935 6 1 0.000182018 0.000136522 0.000720464 7 6 0.003454384 0.003137168 0.004996369 8 1 0.002955025 -0.000846426 0.002304935 9 1 0.000058006 0.000090544 -0.002158506 10 6 0.012734604 0.033227310 -0.000693700 11 1 -0.000243145 0.001583142 0.000177904 12 6 -0.017701217 -0.032739926 -0.000347460 13 1 -0.001594441 -0.001198276 -0.000188376 14 6 0.004068302 -0.004541255 0.002583435 15 1 -0.002381286 0.001632107 -0.000993747 16 1 0.000312837 0.000404097 0.000915266 ------------------------------------------------------------------- Cartesian Forces: Max 0.033227310 RMS 0.007879450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039255828 RMS 0.005012757 Search for a saddle point. Step number 13 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12616 -0.00715 0.00387 0.01221 0.01717 Eigenvalues --- 0.02093 0.02212 0.02344 0.02460 0.02842 Eigenvalues --- 0.03211 0.03286 0.03687 0.04651 0.05669 Eigenvalues --- 0.06576 0.07043 0.08235 0.09143 0.09601 Eigenvalues --- 0.10199 0.10260 0.10964 0.11081 0.16154 Eigenvalues --- 0.17881 0.18916 0.26263 0.29428 0.36796 Eigenvalues --- 0.37135 0.38753 0.39156 0.40990 0.41279 Eigenvalues --- 0.41840 0.42593 0.48980 0.51918 0.59982 Eigenvalues --- 0.69144 0.78812 Eigenvectors required to have negative eigenvalues: A16 D1 A26 D3 A3 1 -0.30766 -0.29477 -0.28425 -0.26450 0.26444 D5 R3 D19 D8 A12 1 0.26219 0.25968 -0.25646 0.24708 0.21953 RFO step: Lambda0=2.107810318D-06 Lambda=-7.60924517D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.690 Iteration 1 RMS(Cart)= 0.05388383 RMS(Int)= 0.00296548 Iteration 2 RMS(Cart)= 0.00298428 RMS(Int)= 0.00134340 Iteration 3 RMS(Cart)= 0.00000957 RMS(Int)= 0.00134337 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00134337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07923 -0.00058 0.00000 -0.00415 -0.00415 2.07509 R2 2.07124 0.00263 0.00000 0.00527 0.00527 2.07651 R3 2.62383 -0.01004 0.00000 -0.00751 -0.00726 2.61657 R4 4.36141 0.00369 0.00000 -0.06728 -0.06733 4.29408 R5 2.07955 0.00001 0.00000 0.00463 0.00463 2.08419 R6 2.07753 -0.00014 0.00000 -0.00013 -0.00013 2.07740 R7 4.50086 0.00197 0.00000 0.17250 0.17266 4.67352 R8 2.08589 -0.00312 0.00000 -0.00888 -0.00835 2.07754 R9 2.07702 0.00011 0.00000 0.00190 0.00190 2.07892 R10 2.60790 -0.00467 0.00000 -0.00148 -0.00126 2.60664 R11 2.08155 -0.00141 0.00000 0.00295 0.00295 2.08450 R12 2.71687 -0.03926 0.00000 -0.11299 -0.11329 2.60358 R13 2.08025 -0.00166 0.00000 -0.00017 -0.00017 2.08008 R14 2.60894 -0.00247 0.00000 0.01600 0.01546 2.62440 R15 2.07629 0.00088 0.00000 0.00174 0.00143 2.07772 R16 2.07531 0.00032 0.00000 0.00376 0.00376 2.07906 A1 2.01085 0.00000 0.00000 0.02874 0.02422 2.03507 A2 2.10202 -0.00040 0.00000 0.03399 0.03078 2.13280 A3 2.02541 0.00209 0.00000 -0.09041 -0.08963 1.93579 A4 2.08690 0.00078 0.00000 -0.00436 -0.00679 2.08011 A5 1.27138 0.00166 0.00000 -0.05339 -0.05307 1.21831 A6 1.76253 -0.00378 0.00000 0.00390 0.00410 1.76663 A7 2.08989 0.00131 0.00000 -0.01935 -0.01951 2.07038 A8 2.09103 -0.00072 0.00000 -0.01770 -0.02030 2.07072 A9 1.68001 -0.00183 0.00000 0.01962 0.01910 1.69912 A10 2.01564 -0.00020 0.00000 0.00351 0.00271 2.01835 A11 1.30754 0.00058 0.00000 -0.02116 -0.02110 1.28644 A12 2.09282 0.00115 0.00000 0.06836 0.06895 2.16178 A13 1.98589 0.00118 0.00000 -0.01651 -0.01768 1.96821 A14 2.14240 -0.00098 0.00000 0.04216 0.04098 2.18338 A15 2.08651 -0.00007 0.00000 0.00310 0.00222 2.08872 A16 1.15755 0.00094 0.00000 0.05273 0.05217 1.20972 A17 2.09405 0.00028 0.00000 -0.00888 -0.00814 2.08591 A18 2.11833 0.00126 0.00000 0.01375 0.01216 2.13049 A19 2.05745 -0.00138 0.00000 -0.00409 -0.00331 2.05414 A20 2.06788 -0.00198 0.00000 0.00588 0.00695 2.07482 A21 2.09560 0.00239 0.00000 -0.00224 -0.00469 2.09091 A22 2.10565 -0.00024 0.00000 -0.00677 -0.00559 2.10006 A23 2.09146 -0.00045 0.00000 -0.02569 -0.03132 2.06015 A24 2.10237 -0.00023 0.00000 -0.01984 -0.02221 2.08015 A25 2.01589 0.00075 0.00000 -0.00983 -0.01299 2.00290 A26 1.07957 0.00209 0.00000 -0.12218 -0.12148 0.95809 D1 2.67805 0.00052 0.00000 0.08186 0.08275 2.76080 D2 -0.00903 -0.00037 0.00000 0.16396 0.16403 0.15501 D3 -2.27553 0.00012 0.00000 0.06903 0.06937 -2.20616 D4 -0.01585 -0.00046 0.00000 -0.07332 -0.07329 -0.08914 D5 -2.70292 -0.00134 0.00000 0.00878 0.00799 -2.69493 D6 1.31376 -0.00086 0.00000 -0.08615 -0.08668 1.22709 D7 -1.34909 -0.00038 0.00000 -0.01367 -0.01418 -1.36327 D8 2.24702 -0.00127 0.00000 0.06843 0.06710 2.31412 D9 -0.01948 -0.00078 0.00000 -0.02650 -0.02756 -0.04704 D10 0.32398 -0.00049 0.00000 0.09742 0.09662 0.42060 D11 2.24738 -0.00012 0.00000 0.12144 0.12323 2.37061 D12 -1.98004 0.00173 0.00000 0.11289 0.11250 -1.86754 D13 2.11946 -0.00343 0.00000 0.04705 0.04696 2.16641 D14 -2.08391 -0.00164 0.00000 0.02267 0.02217 -2.06175 D15 -0.14581 -0.00165 0.00000 0.01127 0.00906 -0.13675 D16 -1.81474 0.00380 0.00000 0.06475 0.06400 -1.75074 D17 1.71859 0.00342 0.00000 -0.01331 -0.01417 1.70441 D18 2.75542 0.00011 0.00000 0.04358 0.04414 2.79956 D19 -0.56477 0.00103 0.00000 0.04835 0.04856 -0.51621 D20 0.02709 -0.00054 0.00000 -0.03533 -0.03564 -0.00855 D21 2.99008 0.00038 0.00000 -0.03056 -0.03122 2.95886 D22 -2.95910 -0.00163 0.00000 -0.02236 -0.02190 -2.98100 D23 0.00434 -0.00058 0.00000 -0.04264 -0.04232 -0.03797 D24 0.00751 -0.00057 0.00000 -0.01821 -0.01807 -0.01056 D25 2.97095 0.00048 0.00000 -0.03849 -0.03849 2.93246 D26 0.61543 -0.00237 0.00000 0.19220 0.19167 0.80710 D27 -2.94648 -0.00203 0.00000 0.03917 0.04012 -2.90635 D28 -2.70822 -0.00147 0.00000 0.17279 0.17225 -2.53597 D29 0.01306 -0.00113 0.00000 0.01976 0.02070 0.03376 D30 -1.76291 -0.00117 0.00000 -0.10272 -0.10124 -1.86415 D31 1.77900 -0.00129 0.00000 0.04513 0.04567 1.82467 Item Value Threshold Converged? Maximum Force 0.039256 0.000450 NO RMS Force 0.005013 0.000300 NO Maximum Displacement 0.173525 0.001800 NO RMS Displacement 0.054699 0.001200 NO Predicted change in Energy=-3.575908D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.071560 -0.786881 0.315903 2 1 0 -7.638045 -1.722550 -0.061435 3 1 0 -9.161770 -0.769545 0.452250 4 6 0 -7.374304 0.409245 0.298180 5 1 0 -7.943440 1.353193 0.336181 6 1 0 -6.416106 0.452742 -0.238899 7 6 0 -7.801848 -1.681302 2.248336 8 1 0 -8.589238 -0.964272 2.521356 9 1 0 -8.187979 -2.700068 2.095765 10 6 0 -6.449759 -1.484704 2.437751 11 1 0 -5.769744 -2.353219 2.442364 12 6 0 -5.883978 -0.228575 2.422186 13 1 0 -4.786854 -0.139623 2.425194 14 6 0 -6.676842 0.882386 2.165636 15 1 0 -7.637702 0.964637 2.693692 16 1 0 -6.194547 1.843756 1.934155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098088 0.000000 3 H 1.098840 1.869179 0.000000 4 C 1.384629 2.177942 2.146699 0.000000 5 H 2.144001 3.116338 2.450268 1.102904 0.000000 6 H 2.141261 2.501305 3.083885 1.099313 1.863941 7 C 2.146400 2.315940 2.430353 2.890724 3.589505 8 H 2.272329 2.854919 2.155669 2.881861 3.250028 9 H 2.615673 2.431353 2.715939 3.682553 4.425478 10 C 2.760333 2.777504 3.436375 3.003263 3.834232 11 H 3.503372 3.187052 4.239625 3.847511 4.785233 12 C 3.087661 3.387785 3.862282 2.671944 3.330884 13 H 3.956937 4.101010 4.840373 3.394163 4.068969 14 C 2.855382 3.559417 3.440848 2.048831 2.274387 15 H 2.984950 3.848597 3.217799 2.473119 2.408798 16 H 3.614162 4.334121 4.222534 2.475088 2.419256 6 7 8 9 10 6 H 0.000000 7 C 3.558197 0.000000 8 H 3.788065 1.099388 0.000000 9 H 4.304695 1.100118 1.831699 0.000000 10 C 3.304435 1.379374 2.203454 2.148365 0.000000 11 H 3.934511 2.149085 3.144036 2.467448 1.103069 12 C 2.797987 2.412233 2.805266 3.394592 1.377756 13 H 3.178483 3.390906 3.891969 4.269902 2.138845 14 C 2.456495 2.800888 2.682152 3.888752 2.393476 15 H 3.217829 2.688174 2.157733 3.753716 2.734225 16 H 2.589628 3.886921 3.736893 4.964496 3.376001 11 12 13 14 15 11 H 0.000000 12 C 2.127809 0.000000 13 H 2.422061 1.100729 0.000000 14 C 3.371728 1.388771 2.164238 0.000000 15 H 3.815836 2.138461 3.069009 1.099482 0.000000 16 H 4.248922 2.151553 2.481231 1.100193 1.852685 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 -1.488076 -0.696592 -0.215217 2 1 0 -1.301354 -1.345844 -1.080898 3 1 0 -1.998693 -1.155354 0.642837 4 6 0 -1.415828 0.683619 -0.298845 5 1 0 -1.947728 1.287216 0.455576 6 1 0 -1.310071 1.146669 -1.290253 7 6 0 0.411676 -1.417842 0.475997 8 1 0 -0.000193 -1.117154 1.449960 9 1 0 0.335211 -2.500660 0.297338 10 6 0 1.270967 -0.658263 -0.290379 11 1 0 1.879444 -1.146568 -1.070171 12 6 0 1.255586 0.719051 -0.259100 13 1 0 1.852442 1.274289 -0.998747 14 6 0 0.323523 1.381151 0.529295 15 1 0 0.176994 1.030424 1.560983 16 1 0 0.166869 2.460244 0.382869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4481857 3.8691655 2.4723074 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 142.5084385506 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999276 0.000825 0.000021 0.038026 Ang= 4.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.116078099076 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 0.002226380 -0.008676962 0.012781337 2 1 -0.000841415 0.002595058 -0.007088036 3 1 -0.000918070 -0.001540633 -0.002812436 4 6 -0.001470843 0.007505868 0.005163441 5 1 -0.000800723 0.000656555 -0.004739577 6 1 0.002364576 0.001437783 0.003195066 7 6 -0.011290699 -0.002610568 -0.008706593 8 1 0.003818468 0.001511551 0.008528452 9 1 0.000997573 -0.000587492 0.000131183 10 6 -0.000524165 -0.014585241 0.004338682 11 1 -0.001196137 -0.001706268 0.001389055 12 6 0.008292361 0.008369428 -0.003490035 13 1 0.000755485 0.000950839 -0.000850193 14 6 0.003885638 0.005204636 -0.002665261 15 1 -0.005447303 0.000364276 -0.006427442 16 1 0.000148871 0.001111170 0.001252357 ------------------------------------------------------------------- Cartesian Forces: Max 0.014585241 RMS 0.005112407 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017908650 RMS 0.003378404 Search for a saddle point. Step number 14 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12544 0.00338 0.00997 0.01634 0.01739 Eigenvalues --- 0.02090 0.02213 0.02344 0.02481 0.02908 Eigenvalues --- 0.03224 0.03306 0.03759 0.04552 0.05661 Eigenvalues --- 0.06521 0.07063 0.08230 0.08948 0.09588 Eigenvalues --- 0.10015 0.10258 0.10936 0.11069 0.16018 Eigenvalues --- 0.17866 0.18744 0.26263 0.29238 0.36671 Eigenvalues --- 0.37222 0.38665 0.39323 0.40978 0.41293 Eigenvalues --- 0.41803 0.42597 0.49387 0.54238 0.60056 Eigenvalues --- 0.69023 0.80060 Eigenvectors required to have negative eigenvalues: A26 A16 D1 D5 R3 1 -0.30731 -0.29658 -0.28367 0.26306 0.25837 D8 D3 D19 A3 A12 1 0.25751 -0.25409 -0.24471 0.24330 0.22972 RFO step: Lambda0=2.349527972D-04 Lambda=-7.29480909D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05434822 RMS(Int)= 0.00287624 Iteration 2 RMS(Cart)= 0.00331652 RMS(Int)= 0.00108163 Iteration 3 RMS(Cart)= 0.00000789 RMS(Int)= 0.00108161 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00108161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07509 -0.00011 0.00000 0.00298 0.00298 2.07807 R2 2.07651 0.00054 0.00000 0.00282 0.00282 2.07933 R3 2.61657 0.00838 0.00000 -0.00358 -0.00319 2.61338 R4 4.29408 0.00177 0.00000 0.13434 0.13413 4.42821 R5 2.08419 0.00081 0.00000 -0.00358 -0.00358 2.08060 R6 2.07740 0.00056 0.00000 0.00079 0.00079 2.07819 R7 4.67352 -0.00785 0.00000 -0.15294 -0.15260 4.52092 R8 2.07754 -0.00018 0.00000 -0.00033 0.00033 2.07788 R9 2.07892 0.00018 0.00000 -0.00144 -0.00144 2.07749 R10 2.60664 0.00506 0.00000 0.00250 0.00271 2.60935 R11 2.08450 0.00061 0.00000 -0.00182 -0.00182 2.08268 R12 2.60358 0.01791 0.00000 0.03402 0.03360 2.63719 R13 2.08008 0.00083 0.00000 0.00157 0.00157 2.08164 R14 2.62440 0.00720 0.00000 -0.00804 -0.00867 2.61573 R15 2.07772 0.00639 0.00000 0.00449 0.00409 2.08181 R16 2.07906 0.00077 0.00000 -0.00194 -0.00194 2.07712 A1 2.03507 -0.00017 0.00000 -0.01391 -0.01696 2.01811 A2 2.13280 -0.00073 0.00000 -0.02482 -0.02645 2.10635 A3 1.93579 0.00109 0.00000 0.07717 0.07736 2.01315 A4 2.08011 -0.00051 0.00000 0.01039 0.00950 2.08960 A5 1.21831 0.00162 0.00000 0.04928 0.04951 1.26782 A6 1.76663 0.00203 0.00000 -0.01995 -0.01958 1.74704 A7 2.07038 0.00013 0.00000 0.01897 0.01904 2.08942 A8 2.07072 0.00089 0.00000 0.01992 0.01788 2.08861 A9 1.69912 0.00125 0.00000 0.00273 0.00297 1.70208 A10 2.01835 -0.00107 0.00000 -0.00519 -0.00583 2.01252 A11 1.28644 0.00105 0.00000 0.01541 0.01487 1.30131 A12 2.16178 -0.00237 0.00000 -0.07479 -0.07424 2.08754 A13 1.96821 0.00045 0.00000 0.02735 0.02658 1.99480 A14 2.18338 -0.00016 0.00000 -0.04858 -0.04949 2.13389 A15 2.08872 -0.00078 0.00000 0.00369 0.00337 2.09209 A16 1.20972 -0.00412 0.00000 -0.07179 -0.07185 1.13787 A17 2.08591 -0.00112 0.00000 0.00009 0.00107 2.08698 A18 2.13049 -0.00126 0.00000 -0.00925 -0.01124 2.11925 A19 2.05414 0.00226 0.00000 0.00891 0.00985 2.06400 A20 2.07482 0.00075 0.00000 -0.00817 -0.00685 2.06797 A21 2.09091 0.00091 0.00000 0.02348 0.02054 2.11145 A22 2.10006 -0.00162 0.00000 -0.01131 -0.00998 2.09009 A23 2.06015 0.00088 0.00000 0.04742 0.04244 2.10259 A24 2.08015 0.00072 0.00000 0.01208 0.01085 2.09100 A25 2.00290 -0.00077 0.00000 0.00352 0.00187 2.00478 A26 0.95809 -0.00139 0.00000 0.11358 0.11403 1.07212 D1 2.76080 -0.00528 0.00000 -0.07362 -0.07318 2.68762 D2 0.15501 -0.00485 0.00000 -0.13907 -0.13906 0.01594 D3 -2.20616 -0.00342 0.00000 -0.05478 -0.05463 -2.26079 D4 -0.08914 0.00041 0.00000 0.04310 0.04296 -0.04618 D5 -2.69493 0.00085 0.00000 -0.02235 -0.02292 -2.71786 D6 1.22709 0.00227 0.00000 0.06194 0.06151 1.28859 D7 -1.36327 -0.00248 0.00000 -0.00330 -0.00383 -1.36709 D8 2.31412 -0.00205 0.00000 -0.06876 -0.06971 2.24441 D9 -0.04704 -0.00062 0.00000 0.01554 0.01472 -0.03232 D10 0.42060 -0.00368 0.00000 -0.10729 -0.10845 0.31215 D11 2.37061 -0.00371 0.00000 -0.12832 -0.12648 2.24413 D12 -1.86754 -0.00483 0.00000 -0.10934 -0.10916 -1.97669 D13 2.16641 -0.00120 0.00000 -0.07158 -0.07226 2.09415 D14 -2.06175 -0.00140 0.00000 -0.05266 -0.05329 -2.11503 D15 -0.13675 -0.00190 0.00000 -0.04481 -0.04655 -0.18330 D16 -1.75074 -0.00373 0.00000 -0.02520 -0.02621 -1.77695 D17 1.70441 -0.00186 0.00000 0.03471 0.03366 1.73808 D18 2.79956 -0.00304 0.00000 -0.06202 -0.06171 2.73784 D19 -0.51621 -0.00364 0.00000 -0.06282 -0.06283 -0.57904 D20 -0.00855 -0.00126 0.00000 -0.00127 -0.00168 -0.01023 D21 2.95886 -0.00186 0.00000 -0.00207 -0.00280 2.95606 D22 -2.98100 0.00007 0.00000 -0.00313 -0.00287 -2.98386 D23 -0.03797 0.00010 0.00000 0.01815 0.01830 -0.01968 D24 -0.01056 -0.00083 0.00000 -0.00470 -0.00477 -0.01533 D25 2.93246 -0.00080 0.00000 0.01657 0.01639 2.94886 D26 0.80710 -0.00196 0.00000 -0.15708 -0.15738 0.64972 D27 -2.90635 -0.00067 0.00000 -0.03890 -0.03826 -2.94461 D28 -2.53597 -0.00165 0.00000 -0.13506 -0.13553 -2.67150 D29 0.03376 -0.00037 0.00000 -0.01687 -0.01641 0.01736 D30 -1.86415 0.00325 0.00000 0.08999 0.09117 -1.77298 D31 1.82467 0.00157 0.00000 -0.02502 -0.02444 1.80023 Item Value Threshold Converged? Maximum Force 0.017909 0.000450 NO RMS Force 0.003378 0.000300 NO Maximum Displacement 0.173677 0.001800 NO RMS Displacement 0.053963 0.001200 NO Predicted change in Energy=-4.385368D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.049900 -0.806040 0.328426 2 1 0 -7.573523 -1.700099 -0.099347 3 1 0 -9.145505 -0.848690 0.420962 4 6 0 -7.412280 0.420511 0.289203 5 1 0 -8.008152 1.346170 0.306782 6 1 0 -6.425135 0.505838 -0.187943 7 6 0 -7.820243 -1.673161 2.260672 8 1 0 -8.554099 -0.934122 2.613261 9 1 0 -8.230761 -2.681788 2.109888 10 6 0 -6.460995 -1.502796 2.434025 11 1 0 -5.797529 -2.382812 2.429520 12 6 0 -5.877537 -0.235327 2.408992 13 1 0 -4.778387 -0.162999 2.400580 14 6 0 -6.642162 0.896663 2.185592 15 1 0 -7.658524 0.975637 2.603206 16 1 0 -6.148984 1.858235 1.984797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099667 0.000000 3 H 1.100333 1.861920 0.000000 4 C 1.382941 2.161934 2.152278 0.000000 5 H 2.152724 3.103804 2.474676 1.101007 0.000000 6 H 2.151167 2.488534 3.099342 1.099729 1.859261 7 C 2.130309 2.373034 2.412593 2.904581 3.601300 8 H 2.343308 2.984375 2.272275 2.922333 3.289018 9 H 2.593211 2.505273 2.655084 3.689046 4.418732 10 C 2.728302 2.773918 3.418606 3.033862 3.877560 11 H 3.460344 3.164715 4.194852 3.879047 4.826820 12 C 3.061638 3.363583 3.874028 2.697975 3.385254 13 H 3.925572 4.052789 4.843632 3.425754 4.134364 14 C 2.886172 3.582116 3.525181 2.101451 2.365991 15 H 2.915849 3.804022 3.209591 2.392366 2.352255 16 H 3.668162 4.362879 4.330377 2.556953 2.556258 6 7 8 9 10 6 H 0.000000 7 C 3.562314 0.000000 8 H 3.801673 1.099565 0.000000 9 H 4.324496 1.099358 1.847233 0.000000 10 C 3.303122 1.380808 2.176373 2.151083 0.000000 11 H 3.948330 2.150230 3.119478 2.472281 1.102105 12 C 2.755588 2.421461 2.773810 3.407682 1.395539 13 H 3.139996 3.398978 3.859515 4.283420 2.151127 14 C 2.415267 2.827987 2.681450 3.915953 2.419080 15 H 3.087470 2.675745 2.109344 3.734645 2.757776 16 H 2.574109 3.916628 3.738556 4.996124 3.405245 11 12 13 14 15 11 H 0.000000 12 C 2.149073 0.000000 13 H 2.442756 1.101559 0.000000 14 C 3.395271 1.384183 2.154706 0.000000 15 H 3.843520 2.162421 3.103664 1.101649 0.000000 16 H 4.278759 2.153283 2.477256 1.099165 1.854756 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 -1.461039 -0.706668 -0.231580 2 1 0 -1.298773 -1.298252 -1.144249 3 1 0 -1.992926 -1.222680 0.581783 4 6 0 -1.450186 0.675541 -0.275242 5 1 0 -2.010125 1.249802 0.479019 6 1 0 -1.292523 1.188616 -1.235086 7 6 0 0.410384 -1.416684 0.497715 8 1 0 0.084367 -1.075477 1.490858 9 1 0 0.321561 -2.501092 0.340368 10 6 0 1.266409 -0.675068 -0.292131 11 1 0 1.862823 -1.179044 -1.069906 12 6 0 1.247418 0.720231 -0.274579 13 1 0 1.839750 1.263245 -1.028045 14 6 0 0.350012 1.410556 0.521710 15 1 0 0.086737 1.033624 1.522828 16 1 0 0.221121 2.493804 0.387074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3833756 3.8592678 2.4538191 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 142.2167907981 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001501 -0.001324 -0.000981 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111932110648 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0052 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 0.000544039 -0.002034312 0.002334992 2 1 -0.000294385 0.001022452 -0.001513645 3 1 0.000270345 -0.000542458 -0.000506472 4 6 -0.000304047 0.001397805 0.000313905 5 1 0.000060663 -0.000002215 -0.000382204 6 1 0.000360317 0.000378430 0.000550792 7 6 -0.002050748 -0.000654333 -0.001733447 8 1 0.000763268 0.000654587 0.002130542 9 1 0.000185621 0.000050894 -0.000168129 10 6 0.000210462 -0.000619068 0.001038614 11 1 -0.000160294 -0.000173991 0.000374688 12 6 0.000302364 0.000686214 -0.000779210 13 1 0.000093332 0.000072063 -0.000559449 14 6 0.000564223 -0.000471990 0.000827051 15 1 -0.000366013 0.000164680 -0.001983011 16 1 -0.000179146 0.000071243 0.000054982 ------------------------------------------------------------------- Cartesian Forces: Max 0.002334992 RMS 0.000896945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001529146 RMS 0.000481588 Search for a saddle point. Step number 15 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 9 10 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12175 0.00270 0.01096 0.01519 0.01785 Eigenvalues --- 0.02089 0.02227 0.02340 0.02519 0.02873 Eigenvalues --- 0.03194 0.03344 0.03764 0.04643 0.05742 Eigenvalues --- 0.06561 0.07204 0.08291 0.09120 0.09584 Eigenvalues --- 0.10174 0.10235 0.10937 0.11088 0.16134 Eigenvalues --- 0.17987 0.18872 0.26256 0.29146 0.36788 Eigenvalues --- 0.37217 0.38719 0.39447 0.40986 0.41349 Eigenvalues --- 0.41834 0.42671 0.49472 0.55431 0.60147 Eigenvalues --- 0.69119 0.80768 Eigenvectors required to have negative eigenvalues: A16 A26 D1 D19 D5 1 0.31005 0.29450 0.29189 0.25952 -0.25487 R3 D3 D8 A3 D26 1 -0.25415 0.25373 -0.24474 -0.24329 -0.22133 RFO step: Lambda0=1.898314788D-05 Lambda=-5.33137983D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03119449 RMS(Int)= 0.00058249 Iteration 2 RMS(Cart)= 0.00075031 RMS(Int)= 0.00017072 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00017072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07807 -0.00037 0.00000 0.00009 0.00009 2.07816 R2 2.07933 -0.00029 0.00000 -0.00210 -0.00210 2.07723 R3 2.61338 0.00133 0.00000 -0.00163 -0.00157 2.61181 R4 4.42821 0.00081 0.00000 0.05152 0.05150 4.47971 R5 2.08060 -0.00004 0.00000 -0.00177 -0.00177 2.07883 R6 2.07819 0.00011 0.00000 0.00004 0.00004 2.07822 R7 4.52092 -0.00153 0.00000 -0.03867 -0.03863 4.48228 R8 2.07788 -0.00011 0.00000 0.00211 0.00219 2.08007 R9 2.07749 -0.00009 0.00000 -0.00114 -0.00114 2.07635 R10 2.60935 0.00055 0.00000 0.00099 0.00101 2.61036 R11 2.08268 0.00004 0.00000 -0.00040 -0.00040 2.08228 R12 2.63719 0.00100 0.00000 0.00379 0.00373 2.64091 R13 2.08164 0.00010 0.00000 0.00051 0.00051 2.08216 R14 2.61573 0.00001 0.00000 -0.00482 -0.00490 2.61083 R15 2.08181 0.00017 0.00000 -0.00246 -0.00250 2.07931 R16 2.07712 -0.00003 0.00000 -0.00055 -0.00055 2.07657 A1 2.01811 -0.00009 0.00000 -0.00309 -0.00348 2.01463 A2 2.10635 -0.00038 0.00000 -0.01341 -0.01335 2.09300 A3 2.01315 0.00084 0.00000 0.03736 0.03740 2.05055 A4 2.08960 0.00008 0.00000 0.00636 0.00636 2.09596 A5 1.26782 0.00023 0.00000 0.01641 0.01658 1.28440 A6 1.74704 -0.00003 0.00000 -0.02179 -0.02195 1.72510 A7 2.08942 0.00008 0.00000 0.00707 0.00702 2.09643 A8 2.08861 0.00028 0.00000 0.00652 0.00641 2.09501 A9 1.70208 -0.00008 0.00000 0.01586 0.01570 1.71779 A10 2.01252 -0.00025 0.00000 0.00104 0.00061 2.01313 A11 1.30131 0.00003 0.00000 -0.01817 -0.01821 1.28310 A12 2.08754 -0.00023 0.00000 -0.03087 -0.03068 2.05686 A13 1.99480 0.00011 0.00000 0.00790 0.00779 2.00258 A14 2.13389 -0.00020 0.00000 -0.01712 -0.01707 2.11682 A15 2.09209 0.00000 0.00000 0.00501 0.00500 2.09709 A16 1.13787 -0.00111 0.00000 -0.02800 -0.02781 1.11006 A17 2.08698 -0.00009 0.00000 0.00127 0.00138 2.08836 A18 2.11925 -0.00022 0.00000 -0.00366 -0.00389 2.11535 A19 2.06400 0.00027 0.00000 0.00190 0.00199 2.06599 A20 2.06797 0.00015 0.00000 -0.00118 -0.00104 2.06694 A21 2.11145 -0.00001 0.00000 0.00262 0.00229 2.11374 A22 2.09009 -0.00015 0.00000 -0.00158 -0.00142 2.08867 A23 2.10259 0.00038 0.00000 0.01498 0.01450 2.11709 A24 2.09100 0.00006 0.00000 0.00432 0.00417 2.09518 A25 2.00478 -0.00025 0.00000 -0.00255 -0.00283 2.00194 A26 1.07212 -0.00055 0.00000 0.03198 0.03225 1.10438 D1 2.68762 -0.00084 0.00000 0.01768 0.01775 2.70537 D2 0.01594 -0.00103 0.00000 -0.01742 -0.01746 -0.00151 D3 -2.26079 -0.00084 0.00000 0.00556 0.00551 -2.25528 D4 -0.04618 0.00027 0.00000 0.04687 0.04685 0.00068 D5 -2.71786 0.00007 0.00000 0.01177 0.01165 -2.70621 D6 1.28859 0.00026 0.00000 0.03476 0.03462 1.32321 D7 -1.36709 0.00001 0.00000 0.03958 0.03964 -1.32745 D8 2.24441 -0.00019 0.00000 0.00448 0.00444 2.24885 D9 -0.03232 0.00000 0.00000 0.02746 0.02741 -0.00492 D10 0.31215 -0.00082 0.00000 -0.06836 -0.06876 0.24339 D11 2.24413 -0.00096 0.00000 -0.07124 -0.07090 2.17323 D12 -1.97669 -0.00086 0.00000 -0.05836 -0.05824 -2.03494 D13 2.09415 -0.00026 0.00000 -0.04823 -0.04840 2.04576 D14 -2.11503 -0.00016 0.00000 -0.04472 -0.04505 -2.16008 D15 -0.18330 -0.00041 0.00000 -0.05018 -0.04999 -0.23328 D16 -1.77695 -0.00049 0.00000 -0.00025 -0.00051 -1.77745 D17 1.73808 -0.00026 0.00000 0.01030 0.01000 1.74807 D18 2.73784 -0.00046 0.00000 -0.02041 -0.02043 2.71741 D19 -0.57904 -0.00072 0.00000 -0.02354 -0.02369 -0.60274 D20 -0.01023 -0.00025 0.00000 -0.00952 -0.00959 -0.01982 D21 2.95606 -0.00050 0.00000 -0.01265 -0.01285 2.94322 D22 -2.98386 0.00030 0.00000 0.01954 0.01966 -2.96420 D23 -0.01968 0.00025 0.00000 0.01844 0.01845 -0.00122 D24 -0.01533 0.00002 0.00000 0.01640 0.01639 0.00106 D25 2.94886 -0.00004 0.00000 0.01529 0.01519 2.96404 D26 0.64972 -0.00052 0.00000 -0.04390 -0.04380 0.60592 D27 -2.94461 -0.00010 0.00000 -0.00234 -0.00213 -2.94674 D28 -2.67150 -0.00055 0.00000 -0.04497 -0.04498 -2.71647 D29 0.01736 -0.00013 0.00000 -0.00341 -0.00330 0.01405 D30 -1.77298 0.00025 0.00000 0.02038 0.02063 -1.75235 D31 1.80023 -0.00022 0.00000 -0.02065 -0.02040 1.77983 Item Value Threshold Converged? Maximum Force 0.001529 0.000450 NO RMS Force 0.000482 0.000300 NO Maximum Displacement 0.107388 0.001800 NO RMS Displacement 0.031275 0.001200 NO Predicted change in Energy=-2.687120D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.030207 -0.819489 0.326241 2 1 0 -7.516696 -1.687027 -0.113141 3 1 0 -9.123763 -0.904801 0.398012 4 6 0 -7.433330 0.426540 0.289052 5 1 0 -8.050893 1.335905 0.331813 6 1 0 -6.445419 0.549946 -0.178122 7 6 0 -7.832716 -1.660628 2.266442 8 1 0 -8.544669 -0.908156 2.638603 9 1 0 -8.260060 -2.660936 2.111449 10 6 0 -6.470893 -1.507045 2.439527 11 1 0 -5.817876 -2.394592 2.440095 12 6 0 -5.874427 -0.243733 2.403369 13 1 0 -4.774585 -0.183580 2.375799 14 6 0 -6.627193 0.895262 2.191655 15 1 0 -7.651279 0.984776 2.584022 16 1 0 -6.129712 1.852775 1.983798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099715 0.000000 3 H 1.099223 1.858983 0.000000 4 C 1.382112 2.153108 2.154508 0.000000 5 H 2.155500 3.101849 2.485195 1.100071 0.000000 6 H 2.154365 2.481110 3.101894 1.099749 1.858847 7 C 2.123888 2.400622 2.393556 2.902732 3.573458 8 H 2.370560 3.038991 2.314219 2.921794 3.255903 9 H 2.575020 2.539664 2.601127 3.679283 4.380136 10 C 2.714806 2.764455 3.401205 3.047881 3.875722 11 H 3.441474 3.147325 4.161547 3.898136 4.831959 12 C 3.048499 3.333612 3.875133 2.711048 3.394644 13 H 3.899250 3.996792 4.831889 3.434485 4.149808 14 C 2.896306 3.573726 3.562336 2.118833 2.383296 15 H 2.914881 3.798859 3.243046 2.371922 2.314179 16 H 3.674285 4.341782 4.368442 2.570161 2.585951 6 7 8 9 10 6 H 0.000000 7 C 3.575909 0.000000 8 H 3.803532 1.100724 0.000000 9 H 4.341062 1.098755 1.852331 0.000000 10 C 3.329256 1.381343 2.167682 2.154116 0.000000 11 H 3.989884 2.151381 3.111961 2.478550 1.101895 12 C 2.760445 2.420999 2.761700 3.408714 1.397511 13 H 3.138831 3.397911 3.848066 4.284356 2.152460 14 C 2.401693 2.826915 2.669980 3.913978 2.420113 15 H 3.045096 2.670569 2.093877 3.726279 2.761043 16 H 2.543803 3.914602 3.726061 4.992821 3.407709 11 12 13 14 15 11 H 0.000000 12 C 2.151916 0.000000 13 H 2.445642 1.101831 0.000000 14 C 3.397036 1.381589 2.151735 0.000000 15 H 3.847364 2.167734 3.111877 1.100325 0.000000 16 H 4.283173 2.153266 2.477252 1.098874 1.851717 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 -1.449545 -0.708659 -0.249688 2 1 0 -1.284634 -1.258828 -1.187500 3 1 0 -1.983733 -1.262892 0.535016 4 6 0 -1.464989 0.673358 -0.254760 5 1 0 -2.011242 1.222137 0.526653 6 1 0 -1.311116 1.222128 -1.195304 7 6 0 0.405149 -1.410429 0.510921 8 1 0 0.105738 -1.049190 1.506638 9 1 0 0.301039 -2.494404 0.364559 10 6 0 1.264859 -0.681784 -0.287880 11 1 0 1.859479 -1.196171 -1.059894 12 6 0 1.245551 0.715592 -0.285946 13 1 0 1.824536 1.249219 -1.056692 14 6 0 0.364111 1.416186 0.514692 15 1 0 0.076294 1.044477 1.509533 16 1 0 0.232825 2.497944 0.372965 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3786809 3.8553162 2.4542387 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 142.2078264459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000426 -0.001056 0.000258 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111662214605 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0052 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 0.000849071 0.000508847 -0.000761584 2 1 -0.000224643 -0.000061829 -0.000072595 3 1 -0.000501735 -0.000104676 0.000040465 4 6 -0.000361165 -0.000304752 -0.000200157 5 1 -0.000174292 0.000019967 -0.000338209 6 1 -0.000134012 0.000032825 -0.000075334 7 6 0.000174531 -0.000158106 0.000417541 8 1 0.000028710 0.000024335 -0.000088215 9 1 0.000135940 -0.000139456 0.000315456 10 6 -0.000574560 -0.000912477 0.000100821 11 1 -0.000007238 -0.000003766 -0.000090487 12 6 -0.000067872 0.000900966 -0.000087505 13 1 -0.000025167 -0.000030080 -0.000015219 14 6 0.001028923 0.000265774 0.000691595 15 1 -0.000307313 -0.000108041 -0.000078065 16 1 0.000160824 0.000070470 0.000241490 ------------------------------------------------------------------- Cartesian Forces: Max 0.001028923 RMS 0.000368254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001647089 RMS 0.000363842 Search for a saddle point. Step number 16 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11708 0.00270 0.01021 0.01638 0.01725 Eigenvalues --- 0.02116 0.02196 0.02282 0.02478 0.02876 Eigenvalues --- 0.03191 0.03365 0.03896 0.04599 0.04984 Eigenvalues --- 0.06547 0.07251 0.07833 0.09218 0.09570 Eigenvalues --- 0.10129 0.10238 0.10881 0.11083 0.15970 Eigenvalues --- 0.17891 0.18813 0.26175 0.27509 0.36779 Eigenvalues --- 0.37317 0.38514 0.39643 0.40984 0.41371 Eigenvalues --- 0.41831 0.42811 0.49519 0.55376 0.59856 Eigenvalues --- 0.69134 0.80432 Eigenvectors required to have negative eigenvalues: A16 A26 D1 D5 D19 1 -0.31933 -0.29859 -0.27810 0.27703 -0.27504 R3 D26 D8 D3 A12 1 0.25853 0.22704 0.21182 -0.20030 0.19614 RFO step: Lambda0=1.947339703D-05 Lambda=-5.15495418D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00805047 RMS(Int)= 0.00003398 Iteration 2 RMS(Cart)= 0.00003963 RMS(Int)= 0.00001001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07816 -0.00003 0.00000 0.00021 0.00021 2.07837 R2 2.07723 0.00051 0.00000 0.00251 0.00251 2.07974 R3 2.61181 -0.00024 0.00000 0.00325 0.00325 2.61506 R4 4.47971 0.00058 0.00000 -0.00357 -0.00357 4.47614 R5 2.07883 0.00010 0.00000 0.00019 0.00019 2.07902 R6 2.07822 -0.00008 0.00000 -0.00016 -0.00016 2.07806 R7 4.48228 0.00075 0.00000 -0.00122 -0.00122 4.48106 R8 2.08007 -0.00002 0.00000 0.00025 0.00025 2.08032 R9 2.07635 0.00003 0.00000 0.00002 0.00002 2.07637 R10 2.61036 -0.00021 0.00000 0.00040 0.00040 2.61076 R11 2.08228 0.00000 0.00000 0.00000 0.00000 2.08228 R12 2.64091 0.00105 0.00000 0.00066 0.00067 2.64158 R13 2.08216 -0.00003 0.00000 0.00016 0.00016 2.08232 R14 2.61083 -0.00016 0.00000 -0.00037 -0.00037 2.61046 R15 2.07931 0.00035 0.00000 0.00063 0.00063 2.07995 R16 2.07657 0.00009 0.00000 0.00001 0.00001 2.07658 A1 2.01463 -0.00013 0.00000 -0.00321 -0.00323 2.01140 A2 2.09300 0.00002 0.00000 0.00188 0.00188 2.09489 A3 2.05055 -0.00002 0.00000 0.01121 0.01122 2.06178 A4 2.09596 0.00011 0.00000 -0.00131 -0.00131 2.09465 A5 1.28440 -0.00007 0.00000 0.00154 0.00155 1.28595 A6 1.72510 0.00010 0.00000 -0.00722 -0.00725 1.71785 A7 2.09643 0.00010 0.00000 -0.00266 -0.00269 2.09374 A8 2.09501 -0.00020 0.00000 -0.00094 -0.00096 2.09405 A9 1.71779 0.00018 0.00000 0.00701 0.00700 1.72478 A10 2.01313 0.00001 0.00000 -0.00113 -0.00115 2.01197 A11 1.28310 0.00014 0.00000 0.00403 0.00406 1.28716 A12 2.05686 -0.00005 0.00000 -0.00101 -0.00100 2.05586 A13 2.00258 0.00033 0.00000 0.00301 0.00300 2.00558 A14 2.11682 -0.00029 0.00000 -0.00267 -0.00268 2.11413 A15 2.09709 -0.00013 0.00000 -0.00290 -0.00291 2.09419 A16 1.11006 0.00137 0.00000 -0.00042 -0.00041 1.10965 A17 2.08836 -0.00013 0.00000 -0.00011 -0.00011 2.08826 A18 2.11535 0.00024 0.00000 0.00022 0.00021 2.11557 A19 2.06599 -0.00007 0.00000 -0.00016 -0.00016 2.06583 A20 2.06694 -0.00016 0.00000 -0.00158 -0.00158 2.06535 A21 2.11374 0.00037 0.00000 0.00250 0.00250 2.11624 A22 2.08867 -0.00017 0.00000 -0.00096 -0.00096 2.08770 A23 2.11709 -0.00051 0.00000 -0.00107 -0.00107 2.11602 A24 2.09518 0.00010 0.00000 -0.00206 -0.00207 2.09311 A25 2.00194 0.00038 0.00000 0.00094 0.00093 2.00288 A26 1.10438 0.00165 0.00000 0.00357 0.00358 1.10796 D1 2.70537 -0.00020 0.00000 -0.00960 -0.00958 2.69579 D2 -0.00151 0.00002 0.00000 0.00310 0.00309 0.00158 D3 -2.25528 0.00006 0.00000 -0.00101 -0.00102 -2.25630 D4 0.00068 -0.00016 0.00000 -0.00195 -0.00194 -0.00126 D5 -2.70621 0.00006 0.00000 0.01075 0.01074 -2.69547 D6 1.32321 0.00010 0.00000 0.00664 0.00663 1.32984 D7 -1.32745 -0.00014 0.00000 0.00033 0.00034 -1.32711 D8 2.24885 0.00009 0.00000 0.01302 0.01302 2.26187 D9 -0.00492 0.00013 0.00000 0.00891 0.00891 0.00399 D10 0.24339 0.00026 0.00000 -0.00733 -0.00734 0.23606 D11 2.17323 0.00008 0.00000 -0.01162 -0.01161 2.16162 D12 -2.03494 0.00017 0.00000 -0.01116 -0.01114 -2.04608 D13 2.04576 -0.00037 0.00000 -0.00954 -0.00956 2.03619 D14 -2.16008 -0.00031 0.00000 -0.01410 -0.01408 -2.17417 D15 -0.23328 -0.00023 0.00000 -0.01343 -0.01344 -0.24672 D16 -1.77745 0.00005 0.00000 -0.00793 -0.00795 -1.78541 D17 1.74807 0.00034 0.00000 -0.00030 -0.00031 1.74776 D18 2.71741 0.00002 0.00000 0.00103 0.00103 2.71844 D19 -0.60274 0.00027 0.00000 0.00070 0.00069 -0.60204 D20 -0.01982 0.00023 0.00000 0.00780 0.00779 -0.01203 D21 2.94322 0.00048 0.00000 0.00747 0.00745 2.95067 D22 -2.96420 -0.00029 0.00000 0.00563 0.00563 -2.95857 D23 -0.00122 -0.00007 0.00000 0.00524 0.00524 0.00402 D24 0.00106 -0.00005 0.00000 0.00530 0.00530 0.00637 D25 2.96404 0.00016 0.00000 0.00492 0.00491 2.96896 D26 0.60592 -0.00040 0.00000 -0.00314 -0.00314 0.60279 D27 -2.94674 -0.00039 0.00000 -0.00917 -0.00915 -2.95589 D28 -2.71647 -0.00018 0.00000 -0.00359 -0.00359 -2.72006 D29 0.01405 -0.00017 0.00000 -0.00961 -0.00961 0.00444 D30 -1.75235 0.00000 0.00000 0.00306 0.00307 -1.74929 D31 1.77983 0.00003 0.00000 0.00942 0.00943 1.78926 Item Value Threshold Converged? Maximum Force 0.001647 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.026875 0.001800 NO RMS Displacement 0.008050 0.001200 NO Predicted change in Energy=-1.611340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.025978 -0.823617 0.324153 2 1 0 -7.509183 -1.686434 -0.120911 3 1 0 -9.120508 -0.916115 0.392430 4 6 0 -7.437850 0.428575 0.290823 5 1 0 -8.065114 1.331495 0.331417 6 1 0 -6.454021 0.561175 -0.182205 7 6 0 -7.835236 -1.658937 2.265223 8 1 0 -8.544539 -0.902132 2.634031 9 1 0 -8.261944 -2.660862 2.119088 10 6 0 -6.473367 -1.507362 2.441383 11 1 0 -5.822044 -2.396146 2.445695 12 6 0 -5.874063 -0.245058 2.403345 13 1 0 -4.773991 -0.189072 2.373007 14 6 0 -6.621819 0.897246 2.192983 15 1 0 -7.646011 0.989364 2.585412 16 1 0 -6.118048 1.853099 1.992742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099824 0.000000 3 H 1.100552 1.858300 0.000000 4 C 1.383832 2.155893 2.156352 0.000000 5 H 2.155479 3.101863 2.483813 1.100170 0.000000 6 H 2.155249 2.483721 3.102055 1.099663 1.858177 7 C 2.121766 2.408465 2.389783 2.900668 3.568631 8 H 2.368672 3.045784 2.314457 2.913103 3.243604 9 H 2.579329 2.556121 2.600504 3.683246 4.378746 10 C 2.713074 2.769537 3.399285 3.050080 3.878753 11 H 3.439638 3.152396 4.157674 3.902992 4.837028 12 C 3.047705 3.335124 3.877306 2.713293 3.402810 13 H 3.895622 3.992868 4.831510 3.437022 4.160734 14 C 2.902681 3.580074 3.574034 2.122209 2.395225 15 H 2.923109 3.808254 3.257938 2.371277 2.318016 16 H 3.686353 4.350987 4.386834 2.582185 2.612115 6 7 8 9 10 6 H 0.000000 7 C 3.581418 0.000000 8 H 3.800358 1.100856 0.000000 9 H 4.352707 1.098767 1.854227 0.000000 10 C 3.341023 1.381555 2.166373 2.152544 0.000000 11 H 4.006370 2.151509 3.111194 2.475856 1.101897 12 C 2.769736 2.421638 2.759783 3.408649 1.397864 13 H 3.148727 3.397549 3.846248 4.282527 2.151846 14 C 2.404708 2.830489 2.670045 3.918623 2.421958 15 H 3.043664 2.674289 2.094629 3.731083 2.762151 16 H 2.551930 3.918849 3.726984 4.998810 3.408846 11 12 13 14 15 11 H 0.000000 12 C 2.152133 0.000000 13 H 2.444355 1.101914 0.000000 14 C 3.398520 1.381394 2.151038 0.000000 15 H 3.848123 2.167197 3.111644 1.100661 0.000000 16 H 4.283558 2.151834 2.474178 1.098880 1.852557 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 -1.457606 -0.691116 -0.253631 2 1 0 -1.304759 -1.238344 -1.195327 3 1 0 -2.000046 -1.244327 0.527990 4 6 0 -1.457837 0.692708 -0.249029 5 1 0 -2.001543 1.239473 0.535704 6 1 0 -1.306607 1.245364 -1.187622 7 6 0 0.383595 -1.414908 0.513178 8 1 0 0.087788 -1.043783 1.506480 9 1 0 0.272478 -2.498910 0.372172 10 6 0 1.255262 -0.700395 -0.285798 11 1 0 1.844480 -1.225270 -1.054891 12 6 0 1.255167 0.697467 -0.288424 13 1 0 1.839559 1.219066 -1.063429 14 6 0 0.387071 1.415578 0.510936 15 1 0 0.094529 1.050835 1.507348 16 1 0 0.280215 2.499893 0.368173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3724707 3.8529752 2.4507584 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 142.1591375822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000514 -0.000354 0.006849 Ang= 0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111660695671 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 1.0052 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 0.000380574 0.001539986 -0.000408939 2 1 0.000013303 0.000145298 0.000364387 3 1 0.000268402 0.000088584 0.000002823 4 6 -0.000848960 -0.001624313 -0.000540605 5 1 0.000099744 -0.000020230 0.000267058 6 1 0.000014390 -0.000009821 0.000235767 7 6 0.000459690 0.000129694 0.000427558 8 1 -0.000155470 -0.000196803 -0.000111250 9 1 -0.000136831 0.000068099 0.000000029 10 6 -0.000124890 -0.000161551 -0.000181786 11 1 -0.000003026 0.000018346 -0.000082961 12 6 0.000023500 0.000034677 -0.000192538 13 1 0.000009572 -0.000003795 0.000136162 14 6 0.000255163 -0.000037264 0.000546033 15 1 -0.000108368 -0.000000449 -0.000190053 16 1 -0.000146793 0.000029544 -0.000271685 ------------------------------------------------------------------- Cartesian Forces: Max 0.001624313 RMS 0.000404771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001780614 RMS 0.000236231 Search for a saddle point. Step number 17 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12748 0.00013 0.01204 0.01566 0.01760 Eigenvalues --- 0.02128 0.02153 0.02342 0.02547 0.02896 Eigenvalues --- 0.03265 0.03483 0.03864 0.04639 0.05299 Eigenvalues --- 0.06539 0.07273 0.07818 0.09274 0.09574 Eigenvalues --- 0.10101 0.10213 0.10901 0.11083 0.15957 Eigenvalues --- 0.17941 0.18856 0.26278 0.27553 0.36772 Eigenvalues --- 0.37349 0.38557 0.39756 0.40984 0.41414 Eigenvalues --- 0.41822 0.43187 0.49552 0.55790 0.59890 Eigenvalues --- 0.69135 0.80719 Eigenvectors required to have negative eigenvalues: A16 A26 D5 D19 R3 1 0.33434 0.31613 -0.28020 0.26834 -0.24565 D26 D1 A12 R4 D28 1 -0.23503 0.22997 -0.20498 0.19819 -0.19561 RFO step: Lambda0=5.513156070D-06 Lambda=-2.09726596D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03247575 RMS(Int)= 0.00054508 Iteration 2 RMS(Cart)= 0.00066992 RMS(Int)= 0.00012358 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00012358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07837 -0.00026 0.00000 0.00043 0.00043 2.07880 R2 2.07974 -0.00027 0.00000 0.00000 0.00000 2.07974 R3 2.61506 -0.00178 0.00000 0.00337 0.00332 2.61838 R4 4.47614 0.00011 0.00000 0.00393 0.00391 4.48005 R5 2.07902 -0.00006 0.00000 -0.00018 -0.00018 2.07884 R6 2.07806 -0.00009 0.00000 0.00015 0.00015 2.07821 R7 4.48106 -0.00004 0.00000 0.00715 0.00716 4.48822 R8 2.08032 -0.00001 0.00000 -0.00152 -0.00154 2.07877 R9 2.07637 -0.00001 0.00000 0.00026 0.00026 2.07663 R10 2.61076 -0.00018 0.00000 -0.00063 -0.00061 2.61015 R11 2.08228 -0.00002 0.00000 0.00019 0.00019 2.08247 R12 2.64158 0.00001 0.00000 -0.00018 -0.00012 2.64145 R13 2.08232 0.00001 0.00000 -0.00016 -0.00016 2.08216 R14 2.61046 0.00000 0.00000 0.00025 0.00029 2.61075 R15 2.07995 0.00009 0.00000 -0.00007 -0.00009 2.07986 R16 2.07658 0.00001 0.00000 -0.00035 -0.00035 2.07623 A1 2.01140 0.00007 0.00000 0.00144 0.00130 2.01270 A2 2.09489 -0.00002 0.00000 0.00154 0.00163 2.09652 A3 2.06178 -0.00021 0.00000 -0.02616 -0.02600 2.03578 A4 2.09465 -0.00001 0.00000 -0.00141 -0.00132 2.09333 A5 1.28595 -0.00002 0.00000 -0.00823 -0.00805 1.27790 A6 1.71785 0.00015 0.00000 0.02731 0.02695 1.74480 A7 2.09374 0.00002 0.00000 0.00317 0.00329 2.09704 A8 2.09405 0.00007 0.00000 -0.00116 -0.00117 2.09288 A9 1.72478 0.00005 0.00000 -0.02888 -0.02929 1.69550 A10 2.01197 0.00000 0.00000 0.00148 0.00137 2.01334 A11 1.28716 -0.00012 0.00000 0.01511 0.01537 1.30253 A12 2.05586 -0.00014 0.00000 0.01148 0.01149 2.06735 A13 2.00558 -0.00025 0.00000 -0.00067 -0.00066 2.00491 A14 2.11413 0.00023 0.00000 0.00082 0.00072 2.11485 A15 2.09419 0.00007 0.00000 -0.00078 -0.00068 2.09350 A16 1.10965 0.00014 0.00000 0.00359 0.00368 1.11333 A17 2.08826 0.00008 0.00000 -0.00025 -0.00020 2.08806 A18 2.11557 -0.00015 0.00000 0.00161 0.00150 2.11707 A19 2.06583 0.00007 0.00000 -0.00083 -0.00079 2.06504 A20 2.06535 0.00006 0.00000 0.00092 0.00095 2.06630 A21 2.11624 -0.00016 0.00000 -0.00154 -0.00162 2.11462 A22 2.08770 0.00010 0.00000 0.00120 0.00123 2.08894 A23 2.11602 0.00013 0.00000 -0.00522 -0.00527 2.11075 A24 2.09311 0.00011 0.00000 0.00147 0.00154 2.09465 A25 2.00288 -0.00015 0.00000 0.00443 0.00442 2.00729 A26 1.10796 0.00009 0.00000 -0.00344 -0.00336 1.10460 D1 2.69579 0.00022 0.00000 -0.02978 -0.02967 2.66612 D2 0.00158 0.00001 0.00000 -0.03899 -0.03896 -0.03738 D3 -2.25630 0.00011 0.00000 -0.02832 -0.02835 -2.28464 D4 -0.00126 0.00011 0.00000 -0.03414 -0.03413 -0.03539 D5 -2.69547 -0.00010 0.00000 -0.04335 -0.04342 -2.73889 D6 1.32984 0.00000 0.00000 -0.03268 -0.03281 1.29704 D7 -1.32711 0.00005 0.00000 -0.03987 -0.03973 -1.36685 D8 2.26187 -0.00016 0.00000 -0.04908 -0.04903 2.21284 D9 0.00399 -0.00006 0.00000 -0.03841 -0.03841 -0.03442 D10 0.23606 -0.00002 0.00000 0.05342 0.05328 0.28934 D11 2.16162 0.00007 0.00000 0.05424 0.05444 2.21606 D12 -2.04608 0.00002 0.00000 0.04581 0.04614 -1.99994 D13 2.03619 0.00009 0.00000 0.04650 0.04630 2.08250 D14 -2.17417 0.00009 0.00000 0.05720 0.05698 -2.11718 D15 -0.24672 0.00005 0.00000 0.06443 0.06452 -0.18220 D16 -1.78541 0.00004 0.00000 0.00630 0.00609 -1.77932 D17 1.74776 -0.00011 0.00000 0.00819 0.00796 1.75572 D18 2.71844 0.00008 0.00000 -0.01071 -0.01075 2.70769 D19 -0.60204 0.00009 0.00000 -0.00734 -0.00746 -0.60950 D20 -0.01203 -0.00002 0.00000 -0.00877 -0.00882 -0.02085 D21 2.95067 -0.00001 0.00000 -0.00540 -0.00553 2.94514 D22 -2.95857 -0.00007 0.00000 -0.01684 -0.01678 -2.97535 D23 0.00402 -0.00005 0.00000 -0.01303 -0.01304 -0.00903 D24 0.00637 -0.00006 0.00000 -0.01346 -0.01347 -0.00711 D25 2.96896 -0.00004 0.00000 -0.00965 -0.00974 2.95922 D26 0.60279 -0.00009 0.00000 -0.00209 -0.00199 0.60079 D27 -2.95589 0.00016 0.00000 0.00086 0.00097 -2.95492 D28 -2.72006 -0.00008 0.00000 0.00174 0.00175 -2.71831 D29 0.00444 0.00017 0.00000 0.00469 0.00472 0.00917 D30 -1.74929 0.00007 0.00000 0.00189 0.00210 -1.74718 D31 1.78926 -0.00022 0.00000 -0.00039 -0.00022 1.78904 Item Value Threshold Converged? Maximum Force 0.001781 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.112678 0.001800 NO RMS Displacement 0.032519 0.001200 NO Predicted change in Energy=-8.874481D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.048686 -0.810999 0.329518 2 1 0 -7.568810 -1.693715 -0.118416 3 1 0 -9.144207 -0.865583 0.419314 4 6 0 -7.419480 0.422509 0.280436 5 1 0 -8.014708 1.347483 0.297435 6 1 0 -6.422945 0.512065 -0.176001 7 6 0 -7.823256 -1.669930 2.262963 8 1 0 -8.540606 -0.928959 2.645660 9 1 0 -8.237569 -2.675300 2.104334 10 6 0 -6.463047 -1.504175 2.436630 11 1 0 -5.801992 -2.385878 2.434702 12 6 0 -5.876586 -0.235680 2.407993 13 1 0 -4.777015 -0.167121 2.391520 14 6 0 -6.636136 0.898352 2.194135 15 1 0 -7.664998 0.970998 2.578219 16 1 0 -6.143675 1.861153 2.000174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100051 0.000000 3 H 1.100550 1.859256 0.000000 4 C 1.385587 2.158654 2.157117 0.000000 5 H 2.158988 3.101716 2.487626 1.100074 0.000000 6 H 2.156173 2.486320 3.107665 1.099744 1.858972 7 C 2.127626 2.395053 2.406436 2.910628 3.606209 8 H 2.370742 3.028095 2.307589 2.945790 3.312540 9 H 2.580944 2.520192 2.633698 3.686773 4.415579 10 C 2.726658 2.790501 3.415550 3.045660 3.887900 11 H 3.458277 3.181061 4.188495 3.891551 4.837563 12 C 3.060893 3.372274 3.876721 2.709286 3.395942 13 H 3.920493 4.052702 4.842501 3.433214 4.142690 14 C 2.897236 3.596747 3.542863 2.121862 2.387395 15 H 2.894717 3.792333 3.197180 2.375064 2.337952 16 H 3.682466 4.376816 4.351712 2.579704 2.581461 6 7 8 9 10 6 H 0.000000 7 C 3.559567 0.000000 8 H 3.810881 1.100040 0.000000 9 H 4.318806 1.098903 1.853260 0.000000 10 C 3.300404 1.381232 2.165830 2.151948 0.000000 11 H 3.949611 2.151181 3.109200 2.474862 1.101997 12 C 2.744932 2.422319 2.762992 3.408547 1.397798 13 H 3.124507 3.399198 3.848325 4.283558 2.152314 14 C 2.410853 2.830206 2.677676 3.917096 2.420930 15 H 3.055985 2.664382 2.093102 3.721276 2.755216 16 H 2.575610 3.919005 3.734523 4.997465 3.408508 11 12 13 14 15 11 H 0.000000 12 C 2.151658 0.000000 13 H 2.444448 1.101830 0.000000 14 C 3.397034 1.381549 2.151866 0.000000 15 H 3.841875 2.164131 3.109761 1.100616 0.000000 16 H 4.282854 2.152757 2.476855 1.098692 1.854976 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 -1.468433 -0.690533 -0.230788 2 1 0 -1.333104 -1.271663 -1.154956 3 1 0 -2.004455 -1.210262 0.577774 4 6 0 -1.453185 0.694366 -0.271724 5 1 0 -2.003365 1.275559 0.483046 6 1 0 -1.270357 1.212901 -1.224159 7 6 0 0.391523 -1.420541 0.500271 8 1 0 0.105162 -1.067288 1.501918 9 1 0 0.278507 -2.502064 0.341771 10 6 0 1.257501 -0.694070 -0.293533 11 1 0 1.846200 -1.208422 -1.070239 12 6 0 1.256074 0.703656 -0.279454 13 1 0 1.848679 1.235847 -1.040782 14 6 0 0.379943 1.409556 0.522281 15 1 0 0.082121 1.025672 1.509848 16 1 0 0.270084 2.495126 0.393466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3739814 3.8435084 2.4463548 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 142.1211017910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000763 0.000181 -0.000390 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111724000820 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0052 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 0.001961094 0.003694139 -0.000823525 2 1 0.000024813 0.000463072 0.000386603 3 1 0.000527501 0.000009578 -0.000014682 4 6 -0.002038815 -0.004100161 -0.000014765 5 1 -0.000006286 -0.000214023 0.000395221 6 1 -0.000318194 0.000071592 -0.000132476 7 6 0.000543270 -0.000343342 0.000587969 8 1 -0.000405713 0.000307584 -0.000232687 9 1 -0.000151721 0.000094125 0.000086224 10 6 -0.000390956 -0.000617576 -0.000125201 11 1 -0.000015283 0.000021629 -0.000170031 12 6 0.000052451 0.000601912 -0.000151847 13 1 -0.000003817 -0.000025626 -0.000175684 14 6 0.000655609 -0.000510633 0.000967613 15 1 -0.000250412 0.000485663 -0.000489078 16 1 -0.000183539 0.000062067 -0.000093651 ------------------------------------------------------------------- Cartesian Forces: Max 0.004100161 RMS 0.000962090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004591808 RMS 0.000581728 Search for a saddle point. Step number 18 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 13 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14286 0.00344 0.01298 0.01663 0.01765 Eigenvalues --- 0.02076 0.02163 0.02329 0.02584 0.02867 Eigenvalues --- 0.03213 0.03461 0.03942 0.04633 0.05302 Eigenvalues --- 0.06564 0.07259 0.07892 0.09311 0.09574 Eigenvalues --- 0.10113 0.10191 0.10871 0.11090 0.15836 Eigenvalues --- 0.17711 0.18673 0.26325 0.28029 0.36782 Eigenvalues --- 0.37482 0.38584 0.40030 0.40984 0.41465 Eigenvalues --- 0.41814 0.44940 0.49780 0.55966 0.59912 Eigenvalues --- 0.69144 0.80761 Eigenvectors required to have negative eigenvalues: A16 D5 A26 R3 D19 1 -0.34906 0.30147 -0.28811 0.24603 -0.23443 R4 D1 D26 D8 D28 1 -0.22490 -0.22463 0.21448 0.19199 0.19007 RFO step: Lambda0=2.373274796D-05 Lambda=-1.56458957D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02837959 RMS(Int)= 0.00041826 Iteration 2 RMS(Cart)= 0.00051471 RMS(Int)= 0.00009306 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07880 -0.00052 0.00000 -0.00021 -0.00021 2.07859 R2 2.07974 -0.00053 0.00000 -0.00076 -0.00076 2.07897 R3 2.61838 -0.00459 0.00000 -0.00494 -0.00498 2.61340 R4 4.48005 0.00025 0.00000 -0.00295 -0.00297 4.47708 R5 2.07884 -0.00017 0.00000 0.00028 0.00028 2.07911 R6 2.07821 -0.00023 0.00000 -0.00009 -0.00009 2.07812 R7 4.48822 0.00006 0.00000 -0.01128 -0.01128 4.47694 R8 2.07877 0.00021 0.00000 0.00150 0.00148 2.08025 R9 2.07663 -0.00004 0.00000 -0.00004 -0.00004 2.07659 R10 2.61015 -0.00036 0.00000 0.00120 0.00121 2.61136 R11 2.08247 -0.00003 0.00000 -0.00028 -0.00028 2.08219 R12 2.64145 0.00040 0.00000 -0.00074 -0.00069 2.64076 R13 2.08216 0.00000 0.00000 0.00006 0.00006 2.08222 R14 2.61075 -0.00023 0.00000 0.00047 0.00051 2.61126 R15 2.07986 0.00023 0.00000 0.00041 0.00040 2.08026 R16 2.07623 -0.00001 0.00000 0.00035 0.00035 2.07658 A1 2.01270 0.00012 0.00000 -0.00079 -0.00090 2.01180 A2 2.09652 -0.00008 0.00000 -0.00202 -0.00196 2.09456 A3 2.03578 -0.00003 0.00000 0.02092 0.02103 2.05681 A4 2.09333 -0.00003 0.00000 0.00098 0.00106 2.09439 A5 1.27790 -0.00024 0.00000 0.00897 0.00909 1.28699 A6 1.74480 0.00023 0.00000 -0.02245 -0.02272 1.72208 A7 2.09704 -0.00001 0.00000 -0.00268 -0.00258 2.09446 A8 2.09288 -0.00011 0.00000 0.00116 0.00115 2.09403 A9 1.69550 0.00050 0.00000 0.02577 0.02546 1.72095 A10 2.01334 0.00010 0.00000 -0.00131 -0.00140 2.01195 A11 1.30253 -0.00031 0.00000 -0.01488 -0.01469 1.28784 A12 2.06735 -0.00018 0.00000 -0.00923 -0.00924 2.05812 A13 2.00491 -0.00035 0.00000 -0.00211 -0.00210 2.00281 A14 2.11485 0.00042 0.00000 0.00108 0.00099 2.11585 A15 2.09350 0.00005 0.00000 0.00070 0.00077 2.09428 A16 1.11333 0.00033 0.00000 -0.00632 -0.00627 1.10706 A17 2.08806 0.00013 0.00000 0.00003 0.00007 2.08813 A18 2.11707 -0.00033 0.00000 -0.00195 -0.00204 2.11503 A19 2.06504 0.00019 0.00000 0.00126 0.00129 2.06633 A20 2.06630 0.00010 0.00000 0.00003 0.00005 2.06635 A21 2.11462 -0.00022 0.00000 0.00048 0.00043 2.11505 A22 2.08894 0.00011 0.00000 -0.00073 -0.00070 2.08823 A23 2.11075 0.00033 0.00000 0.00500 0.00497 2.11572 A24 2.09465 0.00011 0.00000 -0.00009 -0.00005 2.09460 A25 2.00729 -0.00030 0.00000 -0.00452 -0.00453 2.00276 A26 1.10460 0.00036 0.00000 0.00208 0.00214 1.10674 D1 2.66612 0.00011 0.00000 0.02875 0.02883 2.69495 D2 -0.03738 0.00016 0.00000 0.03641 0.03643 -0.00095 D3 -2.28464 0.00004 0.00000 0.02619 0.02616 -2.25848 D4 -0.03539 0.00007 0.00000 0.03367 0.03368 -0.00171 D5 -2.73889 0.00012 0.00000 0.04134 0.04128 -2.69761 D6 1.29704 0.00000 0.00000 0.03111 0.03101 1.32805 D7 -1.36685 0.00022 0.00000 0.03563 0.03573 -1.33112 D8 2.21284 0.00027 0.00000 0.04329 0.04333 2.25617 D9 -0.03442 0.00015 0.00000 0.03307 0.03306 -0.00136 D10 0.28934 -0.00019 0.00000 -0.04665 -0.04675 0.24258 D11 2.21606 -0.00016 0.00000 -0.04658 -0.04641 2.16964 D12 -1.99994 -0.00026 0.00000 -0.03966 -0.03943 -2.03937 D13 2.08250 -0.00005 0.00000 -0.03982 -0.03995 2.04255 D14 -2.11718 -0.00018 0.00000 -0.04874 -0.04891 -2.16610 D15 -0.18220 -0.00020 0.00000 -0.05650 -0.05643 -0.23863 D16 -1.77932 -0.00004 0.00000 -0.00611 -0.00627 -1.78559 D17 1.75572 -0.00036 0.00000 -0.00532 -0.00550 1.75022 D18 2.70769 0.00030 0.00000 0.00916 0.00913 2.71682 D19 -0.60950 0.00024 0.00000 0.00489 0.00479 -0.60471 D20 -0.02085 0.00004 0.00000 0.01060 0.01056 -0.01029 D21 2.94514 -0.00002 0.00000 0.00633 0.00623 2.95137 D22 -2.97535 0.00010 0.00000 0.00986 0.00990 -2.96545 D23 -0.00903 0.00005 0.00000 0.00836 0.00835 -0.00068 D24 -0.00711 0.00003 0.00000 0.00552 0.00551 -0.00160 D25 2.95922 -0.00002 0.00000 0.00402 0.00395 2.96317 D26 0.60079 -0.00022 0.00000 0.00411 0.00417 0.60497 D27 -2.95492 0.00013 0.00000 0.00412 0.00421 -2.95071 D28 -2.71831 -0.00027 0.00000 0.00267 0.00268 -2.71564 D29 0.00917 0.00007 0.00000 0.00269 0.00271 0.01188 D30 -1.74718 0.00036 0.00000 -0.00285 -0.00270 -1.74989 D31 1.78904 -0.00005 0.00000 -0.00372 -0.00360 1.78544 Item Value Threshold Converged? Maximum Force 0.004592 0.000450 NO RMS Force 0.000582 0.000300 NO Maximum Displacement 0.101807 0.001800 NO RMS Displacement 0.028345 0.001200 NO Predicted change in Energy=-6.848101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.028268 -0.821717 0.326924 2 1 0 -7.514936 -1.687489 -0.116699 3 1 0 -9.122838 -0.908951 0.394938 4 6 0 -7.435005 0.427013 0.291360 5 1 0 -8.057715 1.333251 0.329457 6 1 0 -6.449490 0.553946 -0.179783 7 6 0 -7.833863 -1.658961 2.264166 8 1 0 -8.544750 -0.905958 2.637576 9 1 0 -8.260300 -2.660882 2.116362 10 6 0 -6.471554 -1.506936 2.439020 11 1 0 -5.819652 -2.395247 2.438933 12 6 0 -5.874008 -0.244201 2.403694 13 1 0 -4.773991 -0.185603 2.378667 14 6 0 -6.624270 0.896706 2.191883 15 1 0 -7.649174 0.986532 2.583452 16 1 0 -6.123901 1.853717 1.988664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099942 0.000000 3 H 1.100145 1.858291 0.000000 4 C 1.382950 2.154999 2.155066 0.000000 5 H 2.155170 3.101376 2.483192 1.100220 0.000000 6 H 2.154470 2.482577 3.101155 1.099695 1.858233 7 C 2.119358 2.402300 2.391231 2.898679 3.570230 8 H 2.369169 3.042588 2.315949 2.917718 3.252487 9 H 2.576520 2.547474 2.603178 3.680604 4.380316 10 C 2.711795 2.766396 3.400759 3.046448 3.877219 11 H 3.437232 3.147406 4.159090 3.896998 4.833271 12 C 3.047512 3.335881 3.877098 2.710940 3.399910 13 H 3.899308 3.999411 4.834344 3.437026 4.158007 14 C 2.898665 3.577835 3.568228 2.118936 2.390391 15 H 2.916401 3.802529 3.248713 2.369096 2.316812 16 H 3.680480 4.348295 4.377889 2.575911 2.600671 6 7 8 9 10 6 H 0.000000 7 C 3.575799 0.000000 8 H 3.802493 1.100823 0.000000 9 H 4.345853 1.098882 1.852657 0.000000 10 C 3.332545 1.381872 2.167658 2.152977 0.000000 11 H 3.994010 2.151675 3.111848 2.476161 1.101849 12 C 2.764520 2.421166 2.761428 3.408416 1.397430 13 H 3.146410 3.398045 3.847670 4.283709 2.152042 14 C 2.402673 2.828387 2.671419 3.916469 2.421135 15 H 3.043328 2.671084 2.094399 3.727638 2.761347 16 H 2.549034 3.916475 3.727922 4.996210 3.408471 11 12 13 14 15 11 H 0.000000 12 C 2.152022 0.000000 13 H 2.445315 1.101861 0.000000 14 C 3.397852 1.381819 2.151700 0.000000 15 H 3.847657 2.167540 3.111673 1.100828 0.000000 16 H 4.283574 2.153126 2.476526 1.098880 1.852630 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 -1.457341 -0.689629 -0.251219 2 1 0 -1.303910 -1.241047 -1.190512 3 1 0 -2.002533 -1.237819 0.531452 4 6 0 -1.454666 0.693318 -0.252680 5 1 0 -1.999081 1.245368 0.527920 6 1 0 -1.298201 1.241522 -1.193063 7 6 0 0.382060 -1.414792 0.511946 8 1 0 0.089045 -1.047813 1.507576 9 1 0 0.269224 -2.498541 0.369482 10 6 0 1.254199 -0.700140 -0.286938 11 1 0 1.840678 -1.224530 -1.058384 12 6 0 1.256062 0.697289 -0.286352 13 1 0 1.845173 1.220780 -1.056419 14 6 0 0.385333 1.413593 0.512499 15 1 0 0.090921 1.046585 1.507712 16 1 0 0.274798 2.497665 0.370701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766520 3.8582550 2.4541668 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 142.1992873656 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000624 0.000253 0.000674 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654909420 A.U. after 13 cycles NFock= 12 Conv=0.79D-08 -V/T= 1.0052 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 0.000115301 -0.000198634 0.000032325 2 1 -0.000078438 0.000163585 0.000095280 3 1 -0.000036804 0.000005509 -0.000000512 4 6 0.000057850 0.000021706 -0.000008821 5 1 -0.000009170 -0.000013832 0.000015450 6 1 -0.000018379 0.000023840 0.000022028 7 6 -0.000066230 0.000033838 -0.000030943 8 1 0.000005134 -0.000033971 -0.000030050 9 1 -0.000014931 0.000007705 -0.000008260 10 6 0.000043877 -0.000001521 -0.000060782 11 1 0.000000901 0.000001558 0.000042912 12 6 0.000116028 -0.000096380 0.000019097 13 1 -0.000007776 -0.000001296 -0.000019780 14 6 -0.000134160 0.000064775 -0.000052400 15 1 0.000017157 0.000024757 -0.000037209 16 1 0.000009640 -0.000001637 0.000021665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198634 RMS 0.000059639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203793 RMS 0.000040216 Search for a saddle point. Step number 19 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 12 13 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14114 0.00322 0.01443 0.01518 0.01838 Eigenvalues --- 0.02025 0.02151 0.02340 0.02563 0.02875 Eigenvalues --- 0.03244 0.03484 0.03859 0.04619 0.05329 Eigenvalues --- 0.06548 0.07296 0.07911 0.09354 0.09563 Eigenvalues --- 0.10095 0.10184 0.10845 0.11084 0.15833 Eigenvalues --- 0.17733 0.18714 0.26318 0.27876 0.36767 Eigenvalues --- 0.37496 0.38562 0.40069 0.40983 0.41468 Eigenvalues --- 0.41807 0.45606 0.49845 0.56529 0.60086 Eigenvalues --- 0.69139 0.81018 Eigenvectors required to have negative eigenvalues: A16 A26 D5 D19 R3 1 0.36200 0.30700 -0.29828 0.24544 -0.22767 D26 R4 D1 D28 D8 1 -0.22605 0.21868 0.20602 -0.19466 -0.19266 RFO step: Lambda0=1.046375502D-07 Lambda=-5.85849860D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00110815 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07859 -0.00020 0.00000 -0.00037 -0.00037 2.07822 R2 2.07897 0.00004 0.00000 0.00022 0.00022 2.07919 R3 2.61340 0.00004 0.00000 -0.00009 -0.00009 2.61330 R4 4.47708 -0.00008 0.00000 -0.00087 -0.00087 4.47621 R5 2.07911 -0.00001 0.00000 0.00000 0.00000 2.07912 R6 2.07812 -0.00002 0.00000 -0.00008 -0.00008 2.07804 R7 4.47694 -0.00006 0.00000 -0.00061 -0.00061 4.47633 R8 2.08025 -0.00002 0.00000 -0.00006 -0.00006 2.08019 R9 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 R10 2.61136 0.00005 0.00000 -0.00003 -0.00003 2.61133 R11 2.08219 0.00000 0.00000 -0.00001 -0.00001 2.08218 R12 2.64076 0.00000 0.00000 0.00006 0.00006 2.64082 R13 2.08222 -0.00001 0.00000 -0.00003 -0.00003 2.08218 R14 2.61126 0.00013 0.00000 0.00008 0.00008 2.61135 R15 2.08026 -0.00001 0.00000 -0.00009 -0.00009 2.08017 R16 2.07658 0.00000 0.00000 0.00002 0.00002 2.07660 A1 2.01180 0.00001 0.00000 0.00006 0.00006 2.01186 A2 2.09456 0.00000 0.00000 -0.00002 -0.00002 2.09454 A3 2.05681 -0.00002 0.00000 0.00053 0.00053 2.05734 A4 2.09439 -0.00002 0.00000 -0.00012 -0.00012 2.09427 A5 1.28699 -0.00001 0.00000 0.00013 0.00013 1.28712 A6 1.72208 0.00003 0.00000 -0.00044 -0.00044 1.72164 A7 2.09446 -0.00002 0.00000 -0.00026 -0.00026 2.09420 A8 2.09403 0.00003 0.00000 0.00049 0.00049 2.09452 A9 1.72095 -0.00001 0.00000 0.00063 0.00063 1.72158 A10 2.01195 0.00000 0.00000 -0.00001 -0.00002 2.01193 A11 1.28784 0.00000 0.00000 -0.00071 -0.00071 1.28712 A12 2.05812 -0.00001 0.00000 -0.00072 -0.00072 2.05740 A13 2.00281 -0.00004 0.00000 -0.00029 -0.00029 2.00252 A14 2.11585 0.00004 0.00000 0.00036 0.00036 2.11620 A15 2.09428 0.00001 0.00000 0.00014 0.00014 2.09442 A16 1.10706 -0.00010 0.00000 0.00021 0.00021 1.10727 A17 2.08813 0.00001 0.00000 0.00007 0.00007 2.08820 A18 2.11503 -0.00001 0.00000 0.00004 0.00004 2.11507 A19 2.06633 0.00000 0.00000 -0.00001 -0.00001 2.06633 A20 2.06635 0.00002 0.00000 0.00004 0.00004 2.06639 A21 2.11505 -0.00003 0.00000 0.00002 0.00002 2.11507 A22 2.08823 0.00001 0.00000 -0.00004 -0.00004 2.08819 A23 2.11572 0.00004 0.00000 0.00048 0.00048 2.11620 A24 2.09460 -0.00002 0.00000 -0.00027 -0.00027 2.09433 A25 2.00276 -0.00002 0.00000 -0.00017 -0.00017 2.00260 A26 1.10674 -0.00010 0.00000 0.00039 0.00039 1.10713 D1 2.69495 0.00001 0.00000 0.00147 0.00147 2.69642 D2 -0.00095 -0.00001 0.00000 0.00091 0.00091 -0.00004 D3 -2.25848 0.00000 0.00000 0.00099 0.00099 -2.25749 D4 -0.00171 0.00001 0.00000 0.00167 0.00167 -0.00004 D5 -2.69761 0.00000 0.00000 0.00111 0.00111 -2.69649 D6 1.32805 0.00001 0.00000 0.00119 0.00119 1.32924 D7 -1.33112 0.00001 0.00000 0.00177 0.00177 -1.32935 D8 2.25617 0.00000 0.00000 0.00121 0.00121 2.25738 D9 -0.00136 0.00000 0.00000 0.00129 0.00129 -0.00007 D10 0.24258 -0.00002 0.00000 -0.00144 -0.00144 0.24114 D11 2.16964 -0.00001 0.00000 -0.00137 -0.00137 2.16827 D12 -2.03937 -0.00004 0.00000 -0.00139 -0.00139 -2.04076 D13 2.04255 0.00001 0.00000 -0.00167 -0.00167 2.04088 D14 -2.16610 -0.00001 0.00000 -0.00211 -0.00211 -2.16821 D15 -0.23863 -0.00002 0.00000 -0.00237 -0.00237 -0.24100 D16 -1.78559 -0.00003 0.00000 -0.00022 -0.00022 -1.78581 D17 1.75022 -0.00004 0.00000 -0.00080 -0.00080 1.74942 D18 2.71682 -0.00002 0.00000 0.00007 0.00007 2.71689 D19 -0.60471 -0.00002 0.00000 0.00074 0.00074 -0.60397 D20 -0.01029 -0.00003 0.00000 -0.00045 -0.00045 -0.01074 D21 2.95137 -0.00002 0.00000 0.00023 0.00023 2.95160 D22 -2.96545 0.00001 0.00000 0.00044 0.00044 -2.96500 D23 -0.00068 0.00000 0.00000 0.00055 0.00055 -0.00013 D24 -0.00160 0.00002 0.00000 0.00112 0.00112 -0.00048 D25 2.96317 0.00001 0.00000 0.00122 0.00122 2.96439 D26 0.60497 0.00001 0.00000 -0.00070 -0.00070 0.60426 D27 -2.95071 0.00001 0.00000 -0.00062 -0.00062 -2.95133 D28 -2.71564 -0.00001 0.00000 -0.00059 -0.00059 -2.71623 D29 0.01188 -0.00001 0.00000 -0.00051 -0.00051 0.01136 D30 -1.74989 0.00004 0.00000 0.00032 0.00032 -1.74957 D31 1.78544 0.00004 0.00000 0.00028 0.00028 1.78572 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.003688 0.001800 NO RMS Displacement 0.001108 0.001200 YES Predicted change in Energy=-2.405945D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.027420 -0.822076 0.326905 2 1 0 -7.512984 -1.687175 -0.116271 3 1 0 -9.122067 -0.910382 0.394199 4 6 0 -7.435537 0.427257 0.291471 5 1 0 -8.059412 1.332654 0.330544 6 1 0 -6.450361 0.555896 -0.179822 7 6 0 -7.834242 -1.658746 2.264321 8 1 0 -8.545081 -0.905314 2.636859 9 1 0 -8.261180 -2.660533 2.117049 10 6 0 -6.471877 -1.507102 2.438953 11 1 0 -5.820272 -2.395623 2.439672 12 6 0 -5.873877 -0.244560 2.403211 13 1 0 -4.773872 -0.186323 2.377599 14 6 0 -6.623856 0.896666 2.191822 15 1 0 -7.648710 0.987114 2.583239 16 1 0 -6.122967 1.853469 1.988863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099748 0.000000 3 H 1.100262 1.858261 0.000000 4 C 1.382901 2.154779 2.155043 0.000000 5 H 2.154971 3.101224 2.482840 1.100222 0.000000 6 H 2.154692 2.482856 3.101207 1.099653 1.858191 7 C 2.119178 2.402339 2.390794 2.898709 3.569127 8 H 2.368710 3.042409 2.315698 2.916792 3.250148 9 H 2.576661 2.548517 2.602377 3.680879 4.379252 10 C 2.711037 2.765050 3.400088 3.046648 3.876837 11 H 3.436763 3.146430 4.158335 3.897757 4.833448 12 C 3.046690 3.334007 3.876878 2.711009 3.400017 13 H 3.898089 3.996833 4.833728 3.436986 4.158424 14 C 2.898617 3.576881 3.569023 2.119082 2.390662 15 H 2.916784 3.802314 3.250102 2.368772 2.315752 16 H 3.680705 4.347401 4.379089 2.576443 2.602131 6 7 8 9 10 6 H 0.000000 7 C 3.576814 0.000000 8 H 3.802194 1.100790 0.000000 9 H 4.347424 1.098882 1.852456 0.000000 10 C 3.333827 1.381858 2.167832 2.153052 0.000000 11 H 3.996276 2.151699 3.111992 2.476347 1.101844 12 C 2.764981 2.421207 2.761615 3.408523 1.397460 13 H 3.146728 3.398047 3.847880 4.283797 2.152078 14 C 2.402274 2.828501 2.671385 3.916641 2.421212 15 H 3.042448 2.671461 2.094669 3.727972 2.761678 16 H 2.548347 3.916630 3.727924 4.996458 3.408483 11 12 13 14 15 11 H 0.000000 12 C 2.152040 0.000000 13 H 2.445366 1.101843 0.000000 14 C 3.397991 1.381864 2.151701 0.000000 15 H 3.847948 2.167824 3.111902 1.100779 0.000000 16 H 4.283648 2.153011 2.476272 1.098888 1.852497 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 -1.455833 -0.691497 -0.252039 2 1 0 -1.300797 -1.241554 -1.191638 3 1 0 -2.000674 -1.241473 0.529787 4 6 0 -1.455851 0.691403 -0.252113 5 1 0 -2.000737 1.241367 0.529634 6 1 0 -1.300804 1.241302 -1.191693 7 6 0 0.383805 -1.414255 0.512334 8 1 0 0.089476 -1.047329 1.507559 9 1 0 0.272540 -2.498249 0.370496 10 6 0 1.254972 -0.698670 -0.286751 11 1 0 1.842718 -1.222538 -1.057579 12 6 0 1.254927 0.698790 -0.286685 13 1 0 1.842992 1.222828 -1.057153 14 6 0 0.383603 1.414246 0.512356 15 1 0 0.089388 1.047340 1.507610 16 1 0 0.272162 2.498209 0.370369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3762655 3.8588359 2.4543959 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 142.2010439019 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000020 -0.000664 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654668779 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0052 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 -0.000028833 -0.000127501 -0.000009226 2 1 -0.000028737 0.000056694 0.000036676 3 1 0.000028063 0.000006988 -0.000001952 4 6 0.000030570 0.000064393 0.000013329 5 1 -0.000002706 0.000001731 -0.000003041 6 1 -0.000004787 -0.000001686 0.000009442 7 6 -0.000042050 0.000023824 -0.000034600 8 1 0.000014702 -0.000007748 0.000006741 9 1 0.000004539 -0.000003279 -0.000012965 10 6 0.000037188 0.000010143 0.000001765 11 1 -0.000002157 -0.000001861 0.000013448 12 6 0.000017466 -0.000034257 0.000027853 13 1 -0.000001143 -0.000002171 -0.000008738 14 6 -0.000029421 0.000017435 -0.000036043 15 1 0.000007276 -0.000004767 -0.000000702 16 1 0.000000030 0.000002063 -0.000001987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127501 RMS 0.000028655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072820 RMS 0.000015100 Search for a saddle point. Step number 20 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 12 13 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14912 0.00201 0.01470 0.01634 0.01849 Eigenvalues --- 0.01950 0.02147 0.02321 0.02594 0.02872 Eigenvalues --- 0.03240 0.03521 0.03812 0.04596 0.05388 Eigenvalues --- 0.06549 0.07323 0.07884 0.09372 0.09575 Eigenvalues --- 0.10090 0.10176 0.10829 0.11086 0.15823 Eigenvalues --- 0.17709 0.18726 0.26391 0.27754 0.36756 Eigenvalues --- 0.37515 0.38566 0.40092 0.40983 0.41478 Eigenvalues --- 0.41804 0.46050 0.49880 0.56941 0.60033 Eigenvalues --- 0.69133 0.81254 Eigenvectors required to have negative eigenvalues: A16 D5 A26 R4 D19 1 -0.36266 0.31089 -0.30236 -0.23817 -0.23787 R3 D26 D8 D1 R12 1 0.23037 0.21569 0.20002 -0.19152 -0.18695 RFO step: Lambda0=2.404548193D-08 Lambda=-9.15371269D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066725 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07822 -0.00007 0.00000 -0.00019 -0.00019 2.07803 R2 2.07919 -0.00003 0.00000 -0.00014 -0.00014 2.07906 R3 2.61330 0.00006 0.00000 0.00006 0.00006 2.61336 R4 4.47621 -0.00003 0.00000 0.00006 0.00006 4.47627 R5 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R6 2.07804 -0.00001 0.00000 -0.00004 -0.00004 2.07801 R7 4.47633 -0.00002 0.00000 -0.00011 -0.00011 4.47622 R8 2.08019 -0.00001 0.00000 -0.00004 -0.00004 2.08015 R9 2.07659 0.00000 0.00000 -0.00001 -0.00001 2.07658 R10 2.61133 0.00003 0.00000 0.00001 0.00001 2.61134 R11 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R12 2.64082 -0.00001 0.00000 0.00008 0.00008 2.64089 R13 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R14 2.61135 0.00003 0.00000 -0.00003 -0.00003 2.61131 R15 2.08017 0.00000 0.00000 -0.00005 -0.00005 2.08012 R16 2.07660 0.00000 0.00000 0.00000 0.00000 2.07659 A1 2.01186 0.00000 0.00000 0.00015 0.00015 2.01201 A2 2.09454 0.00000 0.00000 -0.00008 -0.00008 2.09446 A3 2.05734 0.00000 0.00000 0.00001 0.00001 2.05734 A4 2.09427 -0.00001 0.00000 0.00005 0.00005 2.09432 A5 1.28712 0.00000 0.00000 0.00044 0.00044 1.28756 A6 1.72164 0.00000 0.00000 -0.00058 -0.00058 1.72106 A7 2.09420 0.00000 0.00000 0.00005 0.00005 2.09426 A8 2.09452 0.00000 0.00000 0.00002 0.00002 2.09455 A9 1.72158 -0.00001 0.00000 0.00044 0.00044 1.72202 A10 2.01193 0.00000 0.00000 0.00009 0.00009 2.01203 A11 1.28712 0.00001 0.00000 -0.00020 -0.00020 1.28692 A12 2.05740 0.00000 0.00000 -0.00066 -0.00066 2.05674 A13 2.00252 0.00000 0.00000 0.00033 0.00033 2.00285 A14 2.11620 0.00000 0.00000 -0.00028 -0.00028 2.11593 A15 2.09442 -0.00001 0.00000 0.00001 0.00001 2.09443 A16 1.10727 -0.00003 0.00000 0.00010 0.00010 1.10737 A17 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A18 2.11507 0.00000 0.00000 -0.00003 -0.00003 2.11504 A19 2.06633 0.00000 0.00000 0.00004 0.00004 2.06636 A20 2.06639 0.00000 0.00000 -0.00004 -0.00004 2.06635 A21 2.11507 -0.00001 0.00000 -0.00003 -0.00003 2.11504 A22 2.08819 0.00000 0.00000 0.00002 0.00002 2.08821 A23 2.11620 0.00000 0.00000 -0.00014 -0.00014 2.11605 A24 2.09433 0.00000 0.00000 0.00007 0.00007 2.09441 A25 2.00260 0.00000 0.00000 0.00011 0.00011 2.00271 A26 1.10713 -0.00002 0.00000 0.00034 0.00034 1.10747 D1 2.69642 0.00000 0.00000 0.00124 0.00124 2.69766 D2 -0.00004 0.00000 0.00000 0.00077 0.00077 0.00073 D3 -2.25749 0.00001 0.00000 0.00126 0.00126 -2.25623 D4 -0.00004 0.00000 0.00000 0.00088 0.00088 0.00084 D5 -2.69649 0.00000 0.00000 0.00041 0.00041 -2.69609 D6 1.32924 0.00000 0.00000 0.00089 0.00089 1.33013 D7 -1.32935 0.00000 0.00000 0.00069 0.00069 -1.32865 D8 2.25738 0.00000 0.00000 0.00022 0.00022 2.25761 D9 -0.00007 0.00000 0.00000 0.00071 0.00071 0.00064 D10 0.24114 -0.00001 0.00000 -0.00143 -0.00143 0.23971 D11 2.16827 0.00000 0.00000 -0.00106 -0.00106 2.16721 D12 -2.04076 -0.00001 0.00000 -0.00086 -0.00086 -2.04162 D13 2.04088 0.00000 0.00000 -0.00080 -0.00080 2.04008 D14 -2.16821 0.00000 0.00000 -0.00085 -0.00085 -2.16906 D15 -0.24100 0.00000 0.00000 -0.00076 -0.00076 -0.24176 D16 -1.78581 0.00000 0.00000 0.00044 0.00044 -1.78536 D17 1.74942 0.00001 0.00000 0.00026 0.00026 1.74968 D18 2.71689 -0.00002 0.00000 -0.00027 -0.00027 2.71661 D19 -0.60397 -0.00002 0.00000 -0.00019 -0.00019 -0.60415 D20 -0.01074 -0.00001 0.00000 -0.00053 -0.00053 -0.01126 D21 2.95160 -0.00001 0.00000 -0.00044 -0.00044 2.95115 D22 -2.96500 0.00001 0.00000 0.00065 0.00065 -2.96435 D23 -0.00013 0.00000 0.00000 0.00034 0.00034 0.00020 D24 -0.00048 0.00001 0.00000 0.00073 0.00073 0.00024 D25 2.96439 -0.00001 0.00000 0.00041 0.00041 2.96480 D26 0.60426 0.00001 0.00000 0.00011 0.00011 0.60437 D27 -2.95133 0.00001 0.00000 0.00024 0.00024 -2.95109 D28 -2.71623 0.00000 0.00000 -0.00022 -0.00022 -2.71644 D29 0.01136 0.00000 0.00000 -0.00009 -0.00009 0.01128 D30 -1.74957 0.00000 0.00000 -0.00032 -0.00032 -1.74989 D31 1.78572 0.00000 0.00000 -0.00044 -0.00044 1.78528 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002099 0.001800 NO RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-3.375226D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.027343 -0.822216 0.326585 2 1 0 -7.512050 -1.686919 -0.116120 3 1 0 -9.121883 -0.911237 0.393470 4 6 0 -7.436191 0.427504 0.291424 5 1 0 -8.060523 1.332550 0.331141 6 1 0 -6.451110 0.556857 -0.179828 7 6 0 -7.834322 -1.658579 2.264299 8 1 0 -8.544871 -0.904799 2.636622 9 1 0 -8.261405 -2.660262 2.116787 10 6 0 -6.471973 -1.507196 2.439324 11 1 0 -5.820581 -2.395873 2.440615 12 6 0 -5.873684 -0.244751 2.403369 13 1 0 -4.773672 -0.186799 2.377462 14 6 0 -6.623442 0.896559 2.191764 15 1 0 -7.648214 0.987157 2.583288 16 1 0 -6.122452 1.853224 1.988412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099649 0.000000 3 H 1.100189 1.858206 0.000000 4 C 1.382931 2.154677 2.155041 0.000000 5 H 2.155026 3.101300 2.482932 1.100216 0.000000 6 H 2.154718 2.482778 3.101129 1.099634 1.858225 7 C 2.119315 2.402302 2.390886 2.898704 3.568630 8 H 2.368739 3.042371 2.316185 2.916189 3.248933 9 H 2.576436 2.548490 2.601794 3.680656 4.378519 10 C 2.711464 2.764842 3.400399 3.047335 3.877123 11 H 3.437342 3.146518 4.158551 3.898804 4.834083 12 C 3.047088 3.333454 3.877460 2.711764 3.400628 13 H 3.898234 3.995877 4.834044 3.437722 4.159236 14 C 2.898969 3.576355 3.569902 2.119402 2.391068 15 H 2.917238 3.802108 3.251292 2.368714 2.315483 16 H 3.680796 4.346568 4.379803 2.576501 2.602646 6 7 8 9 10 6 H 0.000000 7 C 3.577036 0.000000 8 H 3.801666 1.100768 0.000000 9 H 4.347581 1.098876 1.852628 0.000000 10 C 3.334772 1.381863 2.167653 2.153058 0.000000 11 H 3.997862 2.151707 3.111829 2.476366 1.101844 12 C 2.765665 2.421229 2.761397 3.408523 1.397501 13 H 3.147468 3.398017 3.847679 4.283719 2.152092 14 C 2.401988 2.828466 2.671082 3.916570 2.421212 15 H 3.041879 2.671387 2.094358 3.727907 2.761533 16 H 2.547518 3.916551 3.727598 4.996314 3.408505 11 12 13 14 15 11 H 0.000000 12 C 2.152100 0.000000 13 H 2.445407 1.101842 0.000000 14 C 3.398033 1.381848 2.151697 0.000000 15 H 3.847791 2.167701 3.111837 1.100753 0.000000 16 H 4.283742 2.153038 2.476340 1.098886 1.852539 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 -1.456107 -0.691328 -0.252430 2 1 0 -1.300354 -1.240690 -1.192200 3 1 0 -2.001160 -1.241814 0.528787 4 6 0 -1.456196 0.691603 -0.251673 5 1 0 -2.000699 1.241118 0.530648 6 1 0 -1.301213 1.242087 -1.190897 7 6 0 0.383448 -1.414185 0.512431 8 1 0 0.089039 -1.046777 1.507430 9 1 0 0.271721 -2.498122 0.370569 10 6 0 1.255133 -0.698986 -0.286444 11 1 0 1.843201 -1.223189 -1.056800 12 6 0 1.255332 0.698515 -0.286735 13 1 0 1.843363 1.222218 -1.057457 14 6 0 0.384018 1.414281 0.512010 15 1 0 0.089790 1.047581 1.507308 16 1 0 0.272541 2.498191 0.369664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766350 3.8577937 2.4538881 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 142.1979218464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000016 0.000086 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654681200 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0052 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 0.000049155 0.000045290 -0.000017998 2 1 -0.000009023 0.000002958 0.000000350 3 1 -0.000012403 -0.000000600 0.000016608 4 6 -0.000018419 -0.000049665 -0.000009927 5 1 0.000002082 -0.000003417 -0.000002310 6 1 0.000002438 0.000000589 0.000004962 7 6 0.000024740 0.000011219 0.000020417 8 1 -0.000018703 -0.000013691 -0.000006161 9 1 -0.000004432 0.000001062 0.000006867 10 6 -0.000007246 -0.000007722 -0.000017203 11 1 0.000000531 0.000003599 -0.000000932 12 6 -0.000008728 -0.000000966 -0.000022138 13 1 -0.000000736 -0.000002011 0.000003752 14 6 0.000012761 0.000005248 0.000022549 15 1 -0.000010344 0.000008445 -0.000002687 16 1 -0.000001673 -0.000000338 0.000003852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049665 RMS 0.000015796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044963 RMS 0.000008412 Search for a saddle point. Step number 21 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 9 10 12 13 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.15302 0.00249 0.01440 0.01650 0.01857 Eigenvalues --- 0.01955 0.02149 0.02364 0.02600 0.02869 Eigenvalues --- 0.03227 0.03550 0.03948 0.04602 0.05411 Eigenvalues --- 0.06546 0.07332 0.07871 0.09383 0.09580 Eigenvalues --- 0.10085 0.10173 0.10810 0.11085 0.15785 Eigenvalues --- 0.17640 0.18729 0.26439 0.27566 0.36747 Eigenvalues --- 0.37524 0.38561 0.40111 0.40983 0.41492 Eigenvalues --- 0.41802 0.46358 0.49916 0.57190 0.60037 Eigenvalues --- 0.69127 0.81435 Eigenvectors required to have negative eigenvalues: A16 D5 A26 R4 D19 1 0.36576 -0.30270 0.29920 0.24685 0.23718 R3 D26 D1 R12 A12 1 -0.23049 -0.20647 0.20218 0.19036 -0.18472 RFO step: Lambda0=3.568913609D-09 Lambda=-6.81089113D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050481 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07803 -0.00001 0.00000 0.00004 0.00004 2.07808 R2 2.07906 0.00001 0.00000 0.00004 0.00004 2.07910 R3 2.61336 -0.00004 0.00000 -0.00004 -0.00004 2.61332 R4 4.47627 0.00000 0.00000 0.00000 0.00000 4.47627 R5 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R6 2.07801 0.00000 0.00000 0.00001 0.00001 2.07802 R7 4.47622 0.00001 0.00000 -0.00005 -0.00005 4.47617 R8 2.08015 0.00000 0.00000 0.00001 0.00001 2.08016 R9 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R10 2.61134 -0.00001 0.00000 0.00000 0.00000 2.61134 R11 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R12 2.64089 0.00000 0.00000 -0.00005 -0.00005 2.64084 R13 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R14 2.61131 0.00000 0.00000 0.00002 0.00002 2.61133 R15 2.08012 0.00000 0.00000 0.00003 0.00003 2.08015 R16 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 A1 2.01201 0.00000 0.00000 -0.00004 -0.00004 2.01197 A2 2.09446 0.00000 0.00000 0.00008 0.00008 2.09454 A3 2.05734 -0.00001 0.00000 -0.00015 -0.00015 2.05719 A4 2.09432 0.00000 0.00000 -0.00007 -0.00007 2.09425 A5 1.28756 -0.00001 0.00000 -0.00036 -0.00036 1.28720 A6 1.72106 0.00001 0.00000 0.00046 0.00046 1.72151 A7 2.09426 0.00000 0.00000 -0.00003 -0.00003 2.09423 A8 2.09455 0.00000 0.00000 -0.00002 -0.00002 2.09453 A9 1.72202 0.00000 0.00000 -0.00035 -0.00035 1.72167 A10 2.01203 0.00000 0.00000 -0.00004 -0.00004 2.01199 A11 1.28692 0.00000 0.00000 0.00018 0.00018 1.28710 A12 2.05674 0.00000 0.00000 0.00039 0.00039 2.05713 A13 2.00285 -0.00001 0.00000 -0.00020 -0.00020 2.00265 A14 2.11593 0.00002 0.00000 0.00019 0.00019 2.11612 A15 2.09443 0.00000 0.00000 -0.00005 -0.00005 2.09438 A16 1.10737 -0.00001 0.00000 -0.00006 -0.00006 1.10731 A17 2.08820 0.00000 0.00000 -0.00001 -0.00001 2.08820 A18 2.11504 0.00000 0.00000 0.00002 0.00002 2.11506 A19 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A20 2.06635 0.00000 0.00000 0.00001 0.00001 2.06636 A21 2.11504 0.00000 0.00000 0.00001 0.00001 2.11505 A22 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A23 2.11605 0.00001 0.00000 0.00009 0.00009 2.11614 A24 2.09441 0.00000 0.00000 -0.00002 -0.00002 2.09439 A25 2.00271 -0.00001 0.00000 -0.00006 -0.00006 2.00264 A26 1.10747 -0.00001 0.00000 -0.00013 -0.00013 1.10734 D1 2.69766 0.00000 0.00000 -0.00083 -0.00083 2.69683 D2 0.00073 0.00000 0.00000 -0.00061 -0.00061 0.00012 D3 -2.25623 0.00000 0.00000 -0.00081 -0.00081 -2.25704 D4 0.00084 -0.00001 0.00000 -0.00074 -0.00074 0.00010 D5 -2.69609 -0.00001 0.00000 -0.00052 -0.00052 -2.69661 D6 1.33013 -0.00001 0.00000 -0.00072 -0.00072 1.32941 D7 -1.32865 0.00000 0.00000 -0.00058 -0.00058 -1.32924 D8 2.25761 0.00000 0.00000 -0.00036 -0.00036 2.25724 D9 0.00064 0.00000 0.00000 -0.00057 -0.00057 0.00007 D10 0.23971 0.00001 0.00000 0.00109 0.00109 0.24080 D11 2.16721 0.00000 0.00000 0.00090 0.00090 2.16811 D12 -2.04162 0.00000 0.00000 0.00071 0.00071 -2.04090 D13 2.04008 0.00000 0.00000 0.00062 0.00062 2.04070 D14 -2.16906 0.00000 0.00000 0.00069 0.00069 -2.16837 D15 -0.24176 0.00000 0.00000 0.00068 0.00068 -0.24108 D16 -1.78536 -0.00001 0.00000 -0.00023 -0.00023 -1.78559 D17 1.74968 -0.00002 0.00000 -0.00007 -0.00007 1.74961 D18 2.71661 0.00000 0.00000 0.00000 0.00000 2.71662 D19 -0.60415 0.00001 0.00000 0.00002 0.00002 -0.60414 D20 -0.01126 0.00000 0.00000 0.00020 0.00020 -0.01107 D21 2.95115 0.00000 0.00000 0.00021 0.00021 2.95137 D22 -2.96435 -0.00001 0.00000 -0.00039 -0.00039 -2.96475 D23 0.00020 0.00000 0.00000 -0.00023 -0.00023 -0.00003 D24 0.00024 0.00000 0.00000 -0.00038 -0.00038 -0.00013 D25 2.96480 0.00000 0.00000 -0.00021 -0.00021 2.96459 D26 0.60437 -0.00001 0.00000 -0.00016 -0.00016 0.60421 D27 -2.95109 0.00000 0.00000 -0.00014 -0.00014 -2.95123 D28 -2.71644 -0.00001 0.00000 0.00001 0.00001 -2.71643 D29 0.01128 0.00000 0.00000 0.00003 0.00003 0.01131 D30 -1.74989 0.00002 0.00000 0.00024 0.00024 -1.74965 D31 1.78528 0.00001 0.00000 0.00022 0.00022 1.78550 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001535 0.001800 YES RMS Displacement 0.000505 0.001200 YES Predicted change in Energy=-3.227022D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R4 R(1,8) 2.3687 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1002 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0996 -DE/DX = 0.0 ! ! R7 R(4,15) 2.3687 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1008 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3819 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1018 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3975 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1018 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2799 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0037 -DE/DX = 0.0 ! ! A3 A(2,1,8) 117.8771 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9957 -DE/DX = 0.0 ! ! A5 A(3,1,8) 73.7715 -DE/DX = 0.0 ! ! A6 A(4,1,8) 98.6092 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9922 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.0086 -DE/DX = 0.0 ! ! A9 A(1,4,15) 98.6644 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.2807 -DE/DX = 0.0 ! ! A11 A(5,4,15) 73.7351 -DE/DX = 0.0 ! ! A12 A(6,4,15) 117.8425 -DE/DX = 0.0 ! ! A13 A(8,7,9) 114.7548 -DE/DX = 0.0 ! ! A14 A(8,7,10) 121.2337 -DE/DX = 0.0 ! ! A15 A(9,7,10) 120.0019 -DE/DX = 0.0 ! ! A16 A(1,8,7) 63.4477 -DE/DX = 0.0 ! ! A17 A(7,10,11) 119.6452 -DE/DX = 0.0 ! ! A18 A(7,10,12) 121.1829 -DE/DX = 0.0 ! ! A19 A(11,10,12) 118.3938 -DE/DX = 0.0 ! ! A20 A(10,12,13) 118.3932 -DE/DX = 0.0 ! ! A21 A(10,12,14) 121.1826 -DE/DX = 0.0 ! ! A22 A(13,12,14) 119.6456 -DE/DX = 0.0 ! ! A23 A(12,14,15) 121.2408 -DE/DX = 0.0 ! ! A24 A(12,14,16) 120.0006 -DE/DX = 0.0 ! ! A25 A(15,14,16) 114.7466 -DE/DX = 0.0 ! ! A26 A(4,15,14) 63.4534 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 154.5644 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.042 -DE/DX = 0.0 ! ! D3 D(2,1,4,15) -129.2726 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.048 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -154.4744 -DE/DX = 0.0 ! ! D6 D(3,1,4,15) 76.2109 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -76.1262 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 129.3514 -DE/DX = 0.0 ! ! D9 D(8,1,4,15) 0.0368 -DE/DX = 0.0 ! ! D10 D(2,1,8,7) 13.7343 -DE/DX = 0.0 ! ! D11 D(3,1,8,7) 124.172 -DE/DX = 0.0 ! ! D12 D(4,1,8,7) -116.976 -DE/DX = 0.0 ! ! D13 D(1,4,15,14) 116.8881 -DE/DX = 0.0 ! ! D14 D(5,4,15,14) -124.2779 -DE/DX = 0.0 ! ! D15 D(6,4,15,14) -13.8519 -DE/DX = 0.0 ! ! D16 D(9,7,8,1) -102.2937 -DE/DX = 0.0 ! ! D17 D(10,7,8,1) 100.2492 -DE/DX = 0.0 ! ! D18 D(8,7,10,11) 155.6505 -DE/DX = 0.0 ! ! D19 D(8,7,10,12) -34.6154 -DE/DX = 0.0 ! ! D20 D(9,7,10,11) -0.6454 -DE/DX = 0.0 ! ! D21 D(9,7,10,12) 169.0886 -DE/DX = 0.0 ! ! D22 D(7,10,12,13) -169.845 -DE/DX = 0.0 ! ! D23 D(7,10,12,14) 0.0115 -DE/DX = 0.0 ! ! D24 D(11,10,12,13) 0.014 -DE/DX = 0.0 ! ! D25 D(11,10,12,14) 169.8705 -DE/DX = 0.0 ! ! D26 D(10,12,14,15) 34.6278 -DE/DX = 0.0 ! ! D27 D(10,12,14,16) -169.0852 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -155.6407 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.6462 -DE/DX = 0.0 ! ! D30 D(12,14,15,4) -100.2612 -DE/DX = 0.0 ! ! D31 D(16,14,15,4) 102.289 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.027343 -0.822216 0.326585 2 1 0 -7.512050 -1.686919 -0.116120 3 1 0 -9.121883 -0.911237 0.393470 4 6 0 -7.436191 0.427504 0.291424 5 1 0 -8.060523 1.332550 0.331141 6 1 0 -6.451110 0.556857 -0.179828 7 6 0 -7.834322 -1.658579 2.264299 8 1 0 -8.544871 -0.904799 2.636622 9 1 0 -8.261405 -2.660262 2.116787 10 6 0 -6.471973 -1.507196 2.439324 11 1 0 -5.820581 -2.395873 2.440615 12 6 0 -5.873684 -0.244751 2.403369 13 1 0 -4.773672 -0.186799 2.377462 14 6 0 -6.623442 0.896559 2.191764 15 1 0 -7.648214 0.987157 2.583288 16 1 0 -6.122452 1.853224 1.988412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099649 0.000000 3 H 1.100189 1.858206 0.000000 4 C 1.382931 2.154677 2.155041 0.000000 5 H 2.155026 3.101300 2.482932 1.100216 0.000000 6 H 2.154718 2.482778 3.101129 1.099634 1.858225 7 C 2.119315 2.402302 2.390886 2.898704 3.568630 8 H 2.368739 3.042371 2.316185 2.916189 3.248933 9 H 2.576436 2.548490 2.601794 3.680656 4.378519 10 C 2.711464 2.764842 3.400399 3.047335 3.877123 11 H 3.437342 3.146518 4.158551 3.898804 4.834083 12 C 3.047088 3.333454 3.877460 2.711764 3.400628 13 H 3.898234 3.995877 4.834044 3.437722 4.159236 14 C 2.898969 3.576355 3.569902 2.119402 2.391068 15 H 2.917238 3.802108 3.251292 2.368714 2.315483 16 H 3.680796 4.346568 4.379803 2.576501 2.602646 6 7 8 9 10 6 H 0.000000 7 C 3.577036 0.000000 8 H 3.801666 1.100768 0.000000 9 H 4.347581 1.098876 1.852628 0.000000 10 C 3.334772 1.381863 2.167653 2.153058 0.000000 11 H 3.997862 2.151707 3.111829 2.476366 1.101844 12 C 2.765665 2.421229 2.761397 3.408523 1.397501 13 H 3.147468 3.398017 3.847679 4.283719 2.152092 14 C 2.401988 2.828466 2.671082 3.916570 2.421212 15 H 3.041879 2.671387 2.094358 3.727907 2.761533 16 H 2.547518 3.916551 3.727598 4.996314 3.408505 11 12 13 14 15 11 H 0.000000 12 C 2.152100 0.000000 13 H 2.445407 1.101842 0.000000 14 C 3.398033 1.381848 2.151697 0.000000 15 H 3.847791 2.167701 3.111837 1.100753 0.000000 16 H 4.283742 2.153038 2.476340 1.098886 1.852539 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 -1.456107 -0.691328 -0.252430 2 1 0 -1.300354 -1.240690 -1.192200 3 1 0 -2.001160 -1.241814 0.528787 4 6 0 -1.456196 0.691603 -0.251673 5 1 0 -2.000699 1.241118 0.530648 6 1 0 -1.301213 1.242087 -1.190897 7 6 0 0.383448 -1.414185 0.512431 8 1 0 0.089039 -1.046777 1.507430 9 1 0 0.271721 -2.498122 0.370569 10 6 0 1.255133 -0.698986 -0.286444 11 1 0 1.843201 -1.223189 -1.056800 12 6 0 1.255332 0.698515 -0.286735 13 1 0 1.843363 1.222218 -1.057457 14 6 0 0.384018 1.414281 0.512010 15 1 0 0.089790 1.047581 1.507308 16 1 0 0.272541 2.498191 0.369664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766350 3.8577937 2.4538881 ********************************************************************** 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 -- -1.36474 -1.17081 -1.10551 -0.89139 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46890 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212119 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.892006 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895353 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212160 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895387 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891984 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169158 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890068 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897594 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165121 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878542 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165116 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878538 0.000000 0.000000 0.000000 14 C 0.000000 4.169175 0.000000 0.000000 15 H 0.000000 0.000000 0.890069 0.000000 16 H 0.000000 0.000000 0.000000 0.897611 Mulliken charges: 1 1 C -0.212119 2 H 0.107994 3 H 0.104647 4 C -0.212160 5 H 0.104613 6 H 0.108016 7 C -0.169158 8 H 0.109932 9 H 0.102406 10 C -0.165121 11 H 0.121458 12 C -0.165116 13 H 0.121462 14 C -0.169175 15 H 0.109931 16 H 0.102389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000522 4 C 0.000468 7 C 0.043180 10 C -0.043663 12 C -0.043654 14 C 0.043146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0001 Z= 0.1263 Tot= 0.5605 N-N= 1.421979218464D+02 E-N=-2.403636243131D+02 KE=-2.140080320289D+01 1|1| IMPERIAL COLLEGE-CHWS-141|FTS|RAM1|ZDO|C6H10|OI513|14-Dec-2015|0| |# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-8.0273434824,-0.8222159278,0.3265 854349|H,-7.5120503612,-1.6869194935,-0.1161195979|H,-9.1218834322,-0. 9112369152,0.3934704233|C,-7.4361905313,0.4275041771,0.2914241209|H,-8 .0605228516,1.3325500573,0.3311410923|H,-6.4511100009,0.5568566609,-0. 1798280637|C,-7.8343215762,-1.6585785592,2.2642990705|H,-8.5448714852, -0.9047989882,2.6366220067|H,-8.2614048752,-2.6602616485,2.1167874245| C,-6.47197264,-1.5071958962,2.4393237874|H,-5.8205806873,-2.3958734807 ,2.4406146311|C,-5.8736840056,-0.2447511748,2.4033686426|H,-4.77367166 79,-0.1867988697,2.3774620498|C,-6.6234419765,0.8965590741,2.191764256 3|H,-7.6482143352,0.9871568832,2.5832883075|H,-6.1224516812,1.85322399 1,1.9884121336||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=2 .833e-009|RMSF=1.580e-005|Dipole=-0.156662,0.0701972,-0.1384229|PG=C01 [X(C6H10)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 15:37:15 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-8.0273434824,-0.8222159278,0.3265854349 H,0,-7.5120503612,-1.6869194935,-0.1161195979 H,0,-9.1218834322,-0.9112369152,0.3934704233 C,0,-7.4361905313,0.4275041771,0.2914241209 H,0,-8.0605228516,1.3325500573,0.3311410923 H,0,-6.4511100009,0.5568566609,-0.1798280637 C,0,-7.8343215762,-1.6585785592,2.2642990705 H,0,-8.5448714852,-0.9047989882,2.6366220067 H,0,-8.2614048752,-2.6602616485,2.1167874245 C,0,-6.47197264,-1.5071958962,2.4393237874 H,0,-5.8205806873,-2.3958734807,2.4406146311 C,0,-5.8736840056,-0.2447511748,2.4033686426 H,0,-4.7736716679,-0.1867988697,2.3774620498 C,0,-6.6234419765,0.8965590741,2.1917642563 H,0,-7.6482143352,0.9871568832,2.5832883075 H,0,-6.1224516812,1.853223991,1.9884121336 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1002 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3829 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.3687 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1002 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0996 calculate D2E/DX2 analytically ! ! R7 R(4,15) 2.3687 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1008 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(7,10) 1.3819 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.3975 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1018 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1008 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0989 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.2799 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0037 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 117.8771 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.9957 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 73.7715 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 98.6092 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.9922 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.0086 calculate D2E/DX2 analytically ! ! A9 A(1,4,15) 98.6644 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 115.2807 calculate D2E/DX2 analytically ! ! A11 A(5,4,15) 73.7351 calculate D2E/DX2 analytically ! ! A12 A(6,4,15) 117.8425 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 114.7548 calculate D2E/DX2 analytically ! ! A14 A(8,7,10) 121.2337 calculate D2E/DX2 analytically ! ! A15 A(9,7,10) 120.0019 calculate D2E/DX2 analytically ! ! A16 A(1,8,7) 63.4477 calculate D2E/DX2 analytically ! ! A17 A(7,10,11) 119.6452 calculate D2E/DX2 analytically ! ! A18 A(7,10,12) 121.1829 calculate D2E/DX2 analytically ! ! A19 A(11,10,12) 118.3938 calculate D2E/DX2 analytically ! ! A20 A(10,12,13) 118.3932 calculate D2E/DX2 analytically ! ! A21 A(10,12,14) 121.1826 calculate D2E/DX2 analytically ! ! A22 A(13,12,14) 119.6456 calculate D2E/DX2 analytically ! ! A23 A(12,14,15) 121.2408 calculate D2E/DX2 analytically ! ! A24 A(12,14,16) 120.0006 calculate D2E/DX2 analytically ! ! A25 A(15,14,16) 114.7466 calculate D2E/DX2 analytically ! ! A26 A(4,15,14) 63.4534 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 154.5644 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.042 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,15) -129.2726 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.048 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -154.4744 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,15) 76.2109 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) -76.1262 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 129.3514 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,15) 0.0368 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,7) 13.7343 calculate D2E/DX2 analytically ! ! D11 D(3,1,8,7) 124.172 calculate D2E/DX2 analytically ! ! D12 D(4,1,8,7) -116.976 calculate D2E/DX2 analytically ! ! D13 D(1,4,15,14) 116.8881 calculate D2E/DX2 analytically ! ! D14 D(5,4,15,14) -124.2779 calculate D2E/DX2 analytically ! ! D15 D(6,4,15,14) -13.8519 calculate D2E/DX2 analytically ! ! D16 D(9,7,8,1) -102.2937 calculate D2E/DX2 analytically ! ! D17 D(10,7,8,1) 100.2492 calculate D2E/DX2 analytically ! ! D18 D(8,7,10,11) 155.6505 calculate D2E/DX2 analytically ! ! D19 D(8,7,10,12) -34.6154 calculate D2E/DX2 analytically ! ! D20 D(9,7,10,11) -0.6454 calculate D2E/DX2 analytically ! ! D21 D(9,7,10,12) 169.0886 calculate D2E/DX2 analytically ! ! D22 D(7,10,12,13) -169.845 calculate D2E/DX2 analytically ! ! D23 D(7,10,12,14) 0.0115 calculate D2E/DX2 analytically ! ! D24 D(11,10,12,13) 0.014 calculate D2E/DX2 analytically ! ! D25 D(11,10,12,14) 169.8705 calculate D2E/DX2 analytically ! ! D26 D(10,12,14,15) 34.6278 calculate D2E/DX2 analytically ! ! D27 D(10,12,14,16) -169.0852 calculate D2E/DX2 analytically ! ! D28 D(13,12,14,15) -155.6407 calculate D2E/DX2 analytically ! ! D29 D(13,12,14,16) 0.6462 calculate D2E/DX2 analytically ! ! D30 D(12,14,15,4) -100.2612 calculate D2E/DX2 analytically ! ! D31 D(16,14,15,4) 102.289 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 -8.027343 -0.822216 0.326585 2 1 0 -7.512050 -1.686919 -0.116120 3 1 0 -9.121883 -0.911237 0.393470 4 6 0 -7.436191 0.427504 0.291424 5 1 0 -8.060523 1.332550 0.331141 6 1 0 -6.451110 0.556857 -0.179828 7 6 0 -7.834322 -1.658579 2.264299 8 1 0 -8.544871 -0.904799 2.636622 9 1 0 -8.261405 -2.660262 2.116787 10 6 0 -6.471973 -1.507196 2.439324 11 1 0 -5.820581 -2.395873 2.440615 12 6 0 -5.873684 -0.244751 2.403369 13 1 0 -4.773672 -0.186799 2.377462 14 6 0 -6.623442 0.896559 2.191764 15 1 0 -7.648214 0.987157 2.583288 16 1 0 -6.122452 1.853224 1.988412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099649 0.000000 3 H 1.100189 1.858206 0.000000 4 C 1.382931 2.154677 2.155041 0.000000 5 H 2.155026 3.101300 2.482932 1.100216 0.000000 6 H 2.154718 2.482778 3.101129 1.099634 1.858225 7 C 2.119315 2.402302 2.390886 2.898704 3.568630 8 H 2.368739 3.042371 2.316185 2.916189 3.248933 9 H 2.576436 2.548490 2.601794 3.680656 4.378519 10 C 2.711464 2.764842 3.400399 3.047335 3.877123 11 H 3.437342 3.146518 4.158551 3.898804 4.834083 12 C 3.047088 3.333454 3.877460 2.711764 3.400628 13 H 3.898234 3.995877 4.834044 3.437722 4.159236 14 C 2.898969 3.576355 3.569902 2.119402 2.391068 15 H 2.917238 3.802108 3.251292 2.368714 2.315483 16 H 3.680796 4.346568 4.379803 2.576501 2.602646 6 7 8 9 10 6 H 0.000000 7 C 3.577036 0.000000 8 H 3.801666 1.100768 0.000000 9 H 4.347581 1.098876 1.852628 0.000000 10 C 3.334772 1.381863 2.167653 2.153058 0.000000 11 H 3.997862 2.151707 3.111829 2.476366 1.101844 12 C 2.765665 2.421229 2.761397 3.408523 1.397501 13 H 3.147468 3.398017 3.847679 4.283719 2.152092 14 C 2.401988 2.828466 2.671082 3.916570 2.421212 15 H 3.041879 2.671387 2.094358 3.727907 2.761533 16 H 2.547518 3.916551 3.727598 4.996314 3.408505 11 12 13 14 15 11 H 0.000000 12 C 2.152100 0.000000 13 H 2.445407 1.101842 0.000000 14 C 3.398033 1.381848 2.151697 0.000000 15 H 3.847791 2.167701 3.111837 1.100753 0.000000 16 H 4.283742 2.153038 2.476340 1.098886 1.852539 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 -1.456107 -0.691328 -0.252430 2 1 0 -1.300354 -1.240690 -1.192200 3 1 0 -2.001160 -1.241814 0.528787 4 6 0 -1.456196 0.691603 -0.251673 5 1 0 -2.000699 1.241118 0.530648 6 1 0 -1.301213 1.242087 -1.190897 7 6 0 0.383448 -1.414185 0.512431 8 1 0 0.089039 -1.046777 1.507430 9 1 0 0.271721 -2.498122 0.370569 10 6 0 1.255133 -0.698986 -0.286444 11 1 0 1.843201 -1.223189 -1.056800 12 6 0 1.255332 0.698515 -0.286735 13 1 0 1.843363 1.222218 -1.057457 14 6 0 0.384018 1.414281 0.512010 15 1 0 0.089790 1.047581 1.507308 16 1 0 0.272541 2.498191 0.369664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3766350 3.8577937 2.4538881 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 142.1979218464 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\oi513\Desktop\Comp 2015 Parallel\Comp Part Three\For creating TS\UndocumetedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111654681200 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.99D-08 Max=2.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.79D-09 Max=2.49D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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 -- -1.36474 -1.17081 -1.10551 -0.89139 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58399 -0.53128 -0.51040 Alpha occ. eigenvalues -- -0.49732 -0.46890 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02315 0.03377 0.10686 0.15321 0.15512 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.212119 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.892006 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.895353 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.212160 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.895387 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891984 7 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169158 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.890068 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897594 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.165121 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.878542 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165116 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.878538 0.000000 0.000000 0.000000 14 C 0.000000 4.169175 0.000000 0.000000 15 H 0.000000 0.000000 0.890069 0.000000 16 H 0.000000 0.000000 0.000000 0.897611 Mulliken charges: 1 1 C -0.212119 2 H 0.107994 3 H 0.104647 4 C -0.212160 5 H 0.104613 6 H 0.108016 7 C -0.169158 8 H 0.109932 9 H 0.102406 10 C -0.165121 11 H 0.121458 12 C -0.165116 13 H 0.121462 14 C -0.169175 15 H 0.109931 16 H 0.102389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000522 4 C 0.000468 7 C 0.043180 10 C -0.043663 12 C -0.043654 14 C 0.043146 APT charges: 1 1 C -0.129029 2 H 0.052408 3 H 0.064674 4 C -0.129107 5 H 0.064607 6 H 0.052462 7 C -0.032899 8 H 0.044896 9 H 0.067369 10 C -0.168930 11 H 0.101538 12 C -0.168911 13 H 0.101533 14 C -0.032901 15 H 0.044911 16 H 0.067341 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011947 4 C -0.012038 7 C 0.079366 10 C -0.067392 12 C -0.067378 14 C 0.079351 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5461 Y= -0.0001 Z= 0.1263 Tot= 0.5605 N-N= 1.421979218464D+02 E-N=-2.403636243139D+02 KE=-2.140080320268D+01 Exact polarizability: 66.768 0.000 74.361 -8.396 0.000 41.022 Approx polarizability: 55.353 -0.001 63.271 -7.304 0.002 28.359 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 --- -956.0374 -0.0849 -0.0272 -0.0033 1.2508 1.8627 Low frequencies --- 3.2558 147.3276 246.6957 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3293994 1.4037216 1.2376224 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 -- -956.0374 147.3276 246.6957 Red. masses -- 6.2257 1.9527 4.8551 Frc consts -- 3.3527 0.0250 0.1741 IR Inten -- 5.6137 0.2688 0.3400 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.13 0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 2 1 -0.22 0.06 -0.09 -0.21 -0.23 0.29 0.20 0.27 -0.02 3 1 -0.21 0.06 -0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 4 6 0.29 0.13 0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 5 1 -0.21 -0.06 -0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 6 1 -0.22 -0.06 -0.09 0.21 -0.23 -0.29 -0.19 0.27 0.02 7 6 -0.31 0.09 -0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 8 1 0.27 -0.08 0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 9 1 -0.08 0.05 -0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 10 6 0.03 0.09 -0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 11 1 0.12 -0.05 0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 12 6 0.03 -0.09 -0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 13 1 0.12 0.05 0.13 0.02 0.09 0.11 -0.22 -0.03 -0.09 14 6 -0.31 -0.09 -0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 15 1 0.27 0.08 0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 16 1 -0.08 -0.05 -0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 4 5 6 A A A Frequencies -- 272.3335 389.6971 422.0702 Red. masses -- 2.8230 2.8257 2.0646 Frc consts -- 0.1234 0.2528 0.2167 IR Inten -- 0.4646 0.0433 2.4931 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 0.02 0.02 2 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 0.20 0.05 0.02 3 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 0.17 -0.04 0.02 4 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 0.02 -0.02 5 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 -0.17 -0.04 -0.02 6 1 -0.25 0.00 0.06 -0.05 0.01 0.00 -0.20 0.05 -0.02 7 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 0.04 0.00 0.05 8 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 0.28 0.02 0.12 9 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 -0.09 0.01 0.07 10 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 -0.03 -0.12 11 1 0.38 0.02 0.23 0.11 -0.12 0.04 -0.39 0.00 -0.35 12 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 -0.03 0.12 13 1 0.38 -0.02 0.23 0.11 0.12 0.04 0.39 0.00 0.35 14 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 -0.04 0.00 -0.05 15 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 -0.28 0.02 -0.12 16 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 0.09 0.01 -0.07 7 8 9 A A A Frequencies -- 506.0578 629.6328 685.3502 Red. masses -- 3.5554 2.0822 1.0989 Frc consts -- 0.5365 0.4863 0.3041 IR Inten -- 0.8490 0.5502 1.2954 Atom AN X Y Z X Y Z X Y Z 1 6 0.26 0.04 0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 2 1 0.24 0.02 0.10 0.03 0.01 0.00 0.48 0.11 0.06 3 1 0.24 0.03 0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 4 6 -0.26 0.04 -0.11 0.01 0.00 0.01 -0.02 0.00 0.05 5 1 -0.24 0.03 -0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 6 1 -0.24 0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 7 6 -0.13 0.00 -0.08 -0.02 -0.07 0.07 0.00 0.00 -0.01 8 1 -0.02 -0.18 0.02 -0.08 -0.48 0.19 -0.01 -0.03 -0.01 9 1 -0.15 0.01 -0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 10 6 0.07 -0.02 0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 11 1 0.25 -0.07 0.25 -0.24 0.03 0.06 0.03 0.00 0.00 12 6 -0.07 -0.02 -0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 13 1 -0.25 -0.07 -0.25 0.24 0.03 -0.06 0.03 0.00 0.00 14 6 0.13 0.00 0.08 0.01 -0.07 -0.07 0.00 0.00 -0.01 15 1 0.02 -0.18 -0.02 0.08 -0.48 -0.19 -0.01 0.03 -0.01 16 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 10 11 12 A A A Frequencies -- 729.4796 816.7419 876.2902 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3586 0.4923 0.4628 IR Inten -- 20.2782 0.3659 0.3670 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02 2 1 -0.01 -0.01 0.02 -0.04 0.02 -0.03 -0.09 0.42 -0.26 3 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 0.23 -0.42 -0.13 4 6 0.02 0.00 0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 5 1 0.00 -0.02 0.02 0.04 -0.03 0.04 0.23 0.42 -0.13 6 1 -0.01 0.01 0.02 0.04 0.02 0.04 -0.09 -0.42 -0.26 7 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 8 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 0.04 0.01 0.01 9 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 0.01 0.00 0.02 10 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 -0.01 0.00 0.00 11 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03 12 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 -0.01 0.00 0.00 13 1 0.31 0.03 0.26 0.04 -0.01 0.07 0.03 0.00 0.03 14 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 15 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 0.03 -0.01 0.01 16 1 0.35 0.11 0.30 0.44 0.13 0.30 0.01 0.00 0.02 13 14 15 A A A Frequencies -- 916.1348 923.2570 938.4371 Red. masses -- 1.2153 1.1520 1.0717 Frc consts -- 0.6010 0.5786 0.5561 IR Inten -- 2.2732 29.2290 0.9472 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 -0.02 0.00 0.05 2 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 3 1 -0.29 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 4 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 5 1 -0.28 -0.05 -0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 6 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 7 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 8 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.03 9 1 0.32 -0.05 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 10 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 11 1 0.08 -0.02 0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 12 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 13 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 14 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 15 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.05 0.00 0.02 16 1 0.32 0.05 0.02 0.37 0.05 0.13 0.01 0.01 0.03 16 17 18 A A A Frequencies -- 984.3666 992.5349 1046.3309 Red. masses -- 1.4584 1.2843 1.0831 Frc consts -- 0.8326 0.7455 0.6987 IR Inten -- 4.6393 2.4814 1.3714 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 2 1 -0.04 0.00 0.00 0.07 -0.01 0.03 0.26 -0.12 0.11 3 1 -0.01 0.02 0.00 0.12 -0.03 0.05 0.32 -0.07 0.17 4 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 5 1 0.01 0.02 0.00 0.12 0.03 0.06 -0.32 -0.07 -0.17 6 1 0.04 0.00 0.00 0.07 0.01 0.03 -0.26 -0.12 -0.11 7 6 -0.02 0.01 -0.02 0.01 0.09 0.04 0.03 0.00 0.01 8 1 -0.17 0.02 -0.07 -0.29 -0.29 0.06 -0.36 0.10 -0.15 9 1 0.15 -0.02 0.06 0.26 0.11 -0.42 -0.27 0.06 -0.16 10 6 0.11 -0.02 0.08 -0.03 0.03 -0.02 -0.01 0.00 0.00 11 1 -0.49 0.05 -0.42 0.02 -0.13 0.12 -0.04 -0.02 -0.01 12 6 -0.11 -0.02 -0.08 -0.03 -0.03 -0.02 0.01 0.00 0.00 13 1 0.49 0.05 0.42 0.02 0.13 0.12 0.04 -0.02 0.01 14 6 0.02 0.01 0.02 0.01 -0.09 0.04 -0.03 0.00 -0.01 15 1 0.17 0.02 0.07 -0.29 0.29 0.06 0.36 0.10 0.15 16 1 -0.15 -0.02 -0.06 0.26 -0.11 -0.42 0.27 0.06 0.16 19 20 21 A A A Frequencies -- 1088.5120 1100.5850 1101.0751 Red. masses -- 1.5746 1.2070 1.3604 Frc consts -- 1.0992 0.8614 0.9717 IR Inten -- 0.1021 35.2790 0.0500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.01 -0.04 0.00 -0.02 0.08 -0.01 0.02 2 1 0.20 -0.01 0.04 0.35 -0.11 0.11 -0.31 0.04 -0.08 3 1 0.12 -0.04 0.06 0.31 -0.09 0.15 -0.28 0.10 -0.13 4 6 0.04 0.01 0.01 -0.04 0.00 -0.02 -0.08 -0.01 -0.02 5 1 -0.12 -0.04 -0.06 0.31 0.09 0.15 0.27 0.10 0.13 6 1 -0.20 -0.01 -0.04 0.35 0.11 0.11 0.30 0.04 0.07 7 6 -0.04 -0.09 -0.05 -0.06 0.02 -0.04 0.05 -0.06 0.02 8 1 0.37 0.22 -0.02 0.33 -0.05 0.10 -0.25 0.19 -0.15 9 1 -0.21 -0.11 0.36 0.26 -0.04 0.12 -0.39 0.00 0.01 10 6 -0.01 0.06 0.08 0.00 0.01 0.02 -0.02 0.04 0.02 11 1 -0.01 0.21 -0.02 -0.01 0.05 -0.01 0.00 0.14 -0.04 12 6 0.01 0.06 -0.08 0.00 -0.01 0.02 0.02 0.04 -0.02 13 1 0.01 0.21 0.02 -0.01 -0.04 -0.01 0.00 0.14 0.04 14 6 0.04 -0.09 0.05 -0.06 -0.02 -0.04 -0.05 -0.06 -0.02 15 1 -0.37 0.22 0.02 0.34 0.05 0.11 0.24 0.19 0.14 16 1 0.21 -0.11 -0.36 0.27 0.04 0.12 0.38 0.00 -0.02 22 23 24 A A A Frequencies -- 1170.6325 1208.3114 1268.0156 Red. masses -- 1.4781 1.1966 1.1693 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0803 0.2401 0.4087 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 1 -0.03 0.45 -0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 3 1 0.13 -0.47 -0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 4 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 1 -0.13 -0.47 0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 6 1 0.03 0.45 0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 7 6 0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 8 1 -0.07 0.03 -0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 9 1 -0.02 0.00 -0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 10 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 11 1 -0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 12 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 13 1 0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 14 6 -0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 15 1 0.07 0.03 0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 16 1 0.01 0.00 0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 25 26 27 A A A Frequencies -- 1353.6981 1370.8798 1393.0487 Red. masses -- 1.1963 1.2492 1.1026 Frc consts -- 1.2916 1.3832 1.2607 IR Inten -- 0.0218 0.4079 0.7269 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 2 1 0.07 0.39 -0.17 -0.11 -0.26 0.12 0.07 0.16 -0.09 3 1 -0.08 0.39 0.16 -0.02 -0.25 -0.17 -0.02 0.17 0.12 4 6 0.01 -0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 5 1 -0.08 -0.39 0.16 -0.02 0.25 -0.17 0.02 0.17 -0.12 6 1 0.07 -0.39 -0.17 -0.11 0.26 0.12 -0.07 0.16 0.09 7 6 0.02 0.02 -0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03 8 1 0.16 0.19 -0.06 0.15 0.36 -0.14 0.13 0.40 -0.10 9 1 0.10 0.03 -0.11 0.08 0.04 -0.22 0.22 0.03 -0.40 10 6 -0.04 0.02 0.04 -0.05 0.05 0.05 -0.03 -0.03 0.03 11 1 -0.09 -0.13 0.10 -0.14 -0.18 0.13 0.03 0.13 -0.03 12 6 -0.04 -0.02 0.04 -0.05 -0.05 0.05 0.03 -0.03 -0.03 13 1 -0.09 0.13 0.10 -0.14 0.18 0.13 -0.03 0.13 0.03 14 6 0.02 -0.02 -0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03 15 1 0.16 -0.19 -0.06 0.15 -0.36 -0.14 -0.13 0.40 0.10 16 1 0.10 -0.03 -0.11 0.08 -0.04 -0.22 -0.22 0.03 0.40 28 29 30 A A A Frequencies -- 1395.5944 1484.0805 1540.5610 Red. masses -- 1.1157 1.8382 3.7960 Frc consts -- 1.2803 2.3853 5.3080 IR Inten -- 0.2976 0.9738 3.6775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.00 0.02 0.05 0.01 0.06 0.28 0.02 2 1 0.16 0.37 -0.22 -0.08 -0.04 0.04 -0.28 -0.12 0.18 3 1 -0.03 0.36 0.27 -0.05 -0.04 -0.10 -0.08 -0.11 -0.33 4 6 0.01 -0.06 0.00 0.02 -0.05 0.01 0.06 -0.28 0.02 5 1 0.03 0.36 -0.27 -0.05 0.04 -0.10 -0.08 0.11 -0.33 6 1 -0.16 0.37 0.22 -0.08 0.04 0.04 -0.28 0.12 0.18 7 6 0.01 0.01 -0.01 0.08 0.08 -0.11 -0.06 0.04 -0.01 8 1 -0.08 -0.17 0.04 -0.03 -0.42 0.07 0.19 -0.02 0.08 9 1 -0.10 -0.01 0.17 -0.20 0.03 0.43 0.21 0.00 -0.09 10 6 0.01 0.01 -0.02 -0.06 0.07 0.05 -0.01 -0.20 0.01 11 1 -0.02 -0.06 0.02 -0.09 -0.07 0.12 0.12 0.05 -0.06 12 6 -0.01 0.01 0.02 -0.06 -0.07 0.05 -0.01 0.20 0.01 13 1 0.02 -0.06 -0.02 -0.09 0.07 0.12 0.12 -0.05 -0.05 14 6 -0.01 0.01 0.01 0.08 -0.08 -0.11 -0.06 -0.04 -0.01 15 1 0.08 -0.17 -0.04 -0.03 0.42 0.07 0.19 0.02 0.08 16 1 0.10 -0.01 -0.17 -0.20 -0.03 0.43 0.21 0.00 -0.09 31 32 33 A A A Frequencies -- 1689.7260 1720.3727 3144.7045 Red. masses -- 6.6528 8.8669 1.0978 Frc consts -- 11.1915 15.4621 6.3966 IR Inten -- 3.8894 0.0621 0.0040 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 2 1 -0.01 0.01 -0.01 -0.03 -0.03 0.18 -0.06 0.24 0.38 3 1 -0.05 0.02 -0.02 0.13 -0.03 -0.14 -0.24 -0.26 0.34 4 6 -0.01 -0.01 -0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 5 1 0.05 0.02 0.02 0.13 0.03 -0.14 0.25 -0.26 -0.34 6 1 0.01 0.01 0.01 -0.03 0.03 0.18 0.06 0.24 -0.38 7 6 0.20 0.19 -0.20 -0.09 -0.15 0.12 0.00 0.01 0.01 8 1 0.06 -0.21 -0.09 -0.12 0.18 -0.01 0.05 -0.06 -0.17 9 1 -0.04 0.16 0.16 -0.08 -0.10 0.03 -0.01 -0.09 -0.01 10 6 -0.23 -0.21 0.22 0.13 0.43 -0.12 0.00 0.00 0.00 11 1 0.05 0.36 0.01 -0.07 0.00 -0.01 -0.05 0.04 0.06 12 6 0.23 -0.21 -0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 13 1 -0.05 0.36 -0.01 -0.07 0.00 -0.01 0.05 0.04 -0.06 14 6 -0.19 0.19 0.20 -0.09 0.15 0.12 0.00 0.01 -0.01 15 1 -0.06 -0.21 0.09 -0.12 -0.18 -0.01 -0.05 -0.06 0.17 16 1 0.04 0.16 -0.16 -0.08 0.10 0.03 0.01 -0.09 0.01 34 35 36 A A A Frequencies -- 3149.2298 3150.6933 3174.2577 Red. masses -- 1.0938 1.0914 1.1087 Frc consts -- 6.3912 6.3833 6.5820 IR Inten -- 3.0303 0.7832 7.5942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 0.01 -0.06 2 1 0.00 -0.02 -0.02 0.02 -0.08 -0.12 -0.05 0.22 0.33 3 1 0.02 0.03 -0.03 0.08 0.09 -0.11 -0.28 -0.30 0.40 4 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 -0.01 -0.06 5 1 0.02 -0.03 -0.04 -0.08 0.08 0.11 -0.28 0.30 0.40 6 1 0.00 0.02 -0.02 -0.02 -0.08 0.12 -0.05 -0.22 0.33 7 6 0.01 -0.04 -0.04 -0.01 0.03 0.04 0.00 0.00 0.00 8 1 -0.16 0.18 0.53 0.14 -0.15 -0.45 0.00 0.00 0.01 9 1 0.04 0.31 0.02 -0.04 -0.27 -0.02 0.01 0.05 0.01 10 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 11 1 0.14 -0.13 -0.18 -0.19 0.17 0.24 0.04 -0.03 -0.05 12 6 -0.01 -0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 0.00 13 1 0.14 0.12 -0.18 0.19 0.17 -0.24 0.04 0.03 -0.05 14 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 15 1 -0.16 -0.18 0.52 -0.14 -0.16 0.46 0.00 0.00 0.01 16 1 0.04 -0.30 0.02 0.04 -0.28 0.02 0.01 -0.05 0.01 37 38 39 A A A Frequencies -- 3174.6026 3183.4605 3187.2239 Red. masses -- 1.0851 1.0858 1.0506 Frc consts -- 6.4431 6.4836 6.2878 IR Inten -- 12.3613 42.2569 18.2965 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 2 1 0.00 0.01 0.03 -0.01 0.02 0.04 -0.09 0.28 0.49 3 1 0.00 0.00 0.00 0.05 0.05 -0.07 0.19 0.18 -0.29 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 5 1 0.00 0.00 0.00 0.05 -0.05 -0.07 0.19 -0.18 -0.29 6 1 0.00 0.01 -0.02 -0.01 -0.02 0.04 -0.09 -0.28 0.49 7 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 8 1 -0.08 0.08 0.26 0.07 -0.07 -0.22 -0.02 0.03 0.06 9 1 0.03 0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 10 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 11 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 -0.04 0.04 0.06 12 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 13 1 0.33 0.29 -0.42 0.35 0.31 -0.45 -0.04 -0.04 0.06 14 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 15 1 0.08 0.08 -0.26 0.07 0.07 -0.22 -0.02 -0.03 0.06 16 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 40 41 42 A A A Frequencies -- 3195.9099 3197.8714 3198.5719 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3292 6.3562 6.3319 IR Inten -- 2.2025 4.4140 40.7236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.01 0.03 0.00 2 1 -0.05 0.16 0.29 -0.01 0.03 0.05 0.06 -0.19 -0.34 3 1 0.14 0.14 -0.21 0.04 0.04 -0.06 -0.19 -0.18 0.27 4 6 0.01 -0.03 0.01 0.00 0.01 0.00 -0.01 0.03 0.00 5 1 -0.14 0.14 0.21 0.04 -0.04 -0.06 0.18 -0.18 -0.27 6 1 0.05 0.16 -0.29 -0.01 -0.03 0.05 -0.06 -0.19 0.34 7 6 0.01 0.03 -0.02 -0.01 -0.04 0.02 0.01 0.02 -0.01 8 1 -0.07 0.11 0.25 0.08 -0.12 -0.29 -0.06 0.09 0.21 9 1 -0.05 -0.46 -0.07 0.06 0.60 0.09 -0.04 -0.37 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.01 0.02 -0.02 0.02 0.03 -0.02 0.02 0.03 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.01 -0.02 -0.02 -0.02 0.03 0.02 0.02 -0.03 14 6 -0.01 0.03 0.02 -0.01 0.04 0.02 -0.01 0.02 0.01 15 1 0.07 0.11 -0.25 0.08 0.13 -0.29 0.06 0.09 -0.21 16 1 0.05 -0.46 0.07 0.06 -0.61 0.09 0.04 -0.36 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.35817 467.81693 735.46191 X 0.99964 0.00003 -0.02693 Y -0.00003 1.00000 0.00001 Z 0.02693 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21005 0.18514 0.11777 Rotational constants (GHZ): 4.37664 3.85779 2.45389 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.4 (Joules/Mol) 88.86841 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.97 354.94 391.83 560.69 607.26 (Kelvin) 728.10 905.90 986.06 1049.56 1175.11 1260.78 1318.11 1328.36 1350.20 1416.28 1428.03 1505.43 1566.12 1583.49 1584.20 1684.28 1738.49 1824.39 1947.67 1972.39 2004.28 2007.95 2135.26 2216.52 2431.14 2475.23 4524.52 4531.03 4533.14 4567.04 4567.54 4580.28 4585.70 4598.20 4601.02 4602.03 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112361 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.886 76.570 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.988 Vibration 1 0.617 1.906 2.706 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.001 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207804D-51 -51.682345 -119.002998 Total V=0 0.287457D+14 13.458573 30.989509 Vib (Bot) 0.527298D-64 -64.277944 -148.005436 Vib (Bot) 1 0.137737D+01 0.139049 0.320173 Vib (Bot) 2 0.792375D+00 -0.101069 -0.232720 Vib (Bot) 3 0.708803D+00 -0.149474 -0.344177 Vib (Bot) 4 0.460794D+00 -0.336493 -0.774804 Vib (Bot) 5 0.415360D+00 -0.381575 -0.878609 Vib (Bot) 6 0.323021D+00 -0.490769 -1.130037 Vib (V=0) 0.729413D+01 0.862974 1.987070 Vib (V=0) 1 0.196531D+01 0.293431 0.675651 Vib (V=0) 2 0.143694D+01 0.157439 0.362517 Vib (V=0) 3 0.136741D+01 0.135899 0.312919 Vib (V=0) 4 0.117995D+01 0.071863 0.165471 Vib (V=0) 5 0.115002D+01 0.060705 0.139778 Vib (V=0) 6 0.109527D+01 0.039520 0.090998 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134835D+06 5.129802 11.811805 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049154 0.000045290 -0.000017998 2 1 -0.000009023 0.000002958 0.000000350 3 1 -0.000012403 -0.000000600 0.000016609 4 6 -0.000018418 -0.000049665 -0.000009927 5 1 0.000002082 -0.000003417 -0.000002309 6 1 0.000002438 0.000000589 0.000004961 7 6 0.000024740 0.000011219 0.000020416 8 1 -0.000018703 -0.000013691 -0.000006161 9 1 -0.000004432 0.000001062 0.000006866 10 6 -0.000007246 -0.000007722 -0.000017203 11 1 0.000000531 0.000003599 -0.000000932 12 6 -0.000008729 -0.000000965 -0.000022138 13 1 -0.000000736 -0.000002011 0.000003752 14 6 0.000012762 0.000005248 0.000022549 15 1 -0.000010344 0.000008445 -0.000002687 16 1 -0.000001673 -0.000000338 0.000003852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049665 RMS 0.000015796 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044963 RMS 0.000008412 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 --- -0.23954 0.00370 0.01297 0.01626 0.01784 Eigenvalues --- 0.01833 0.01955 0.02228 0.02435 0.03009 Eigenvalues --- 0.03306 0.03746 0.04234 0.04437 0.05759 Eigenvalues --- 0.06850 0.07199 0.07861 0.08966 0.09796 Eigenvalues --- 0.10133 0.10519 0.11159 0.11646 0.13162 Eigenvalues --- 0.14372 0.15561 0.18890 0.32147 0.34455 Eigenvalues --- 0.34903 0.35115 0.35542 0.36444 0.36645 Eigenvalues --- 0.37020 0.37408 0.37531 0.53177 0.62911 Eigenvalues --- 0.63874 0.76805 Eigenvectors required to have negative eigenvalues: A16 A26 R4 R7 R3 1 -0.41564 -0.41553 -0.27983 -0.27977 0.23758 D26 D19 R12 R10 R14 1 0.21023 -0.21020 -0.19918 0.17835 0.17832 Angle between quadratic step and forces= 72.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00057165 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07803 -0.00001 0.00000 -0.00002 -0.00002 2.07801 R2 2.07906 0.00001 0.00000 0.00005 0.00005 2.07911 R3 2.61336 -0.00004 0.00000 -0.00003 -0.00003 2.61333 R4 4.47627 0.00000 0.00000 0.00001 0.00001 4.47628 R5 2.07911 0.00000 0.00000 0.00000 0.00000 2.07911 R6 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R7 4.47622 0.00001 0.00000 0.00006 0.00006 4.47628 R8 2.08015 0.00000 0.00000 0.00000 0.00000 2.08015 R9 2.07658 0.00000 0.00000 0.00002 0.00002 2.07659 R10 2.61134 -0.00001 0.00000 0.00000 0.00000 2.61134 R11 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R12 2.64089 0.00000 0.00000 -0.00004 -0.00004 2.64085 R13 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R14 2.61131 0.00000 0.00000 0.00003 0.00003 2.61134 R15 2.08012 0.00000 0.00000 0.00002 0.00002 2.08015 R16 2.07659 0.00000 0.00000 0.00000 0.00000 2.07659 A1 2.01201 0.00000 0.00000 -0.00002 -0.00002 2.01199 A2 2.09446 0.00000 0.00000 0.00009 0.00009 2.09455 A3 2.05734 -0.00001 0.00000 -0.00023 -0.00023 2.05711 A4 2.09432 0.00000 0.00000 -0.00008 -0.00008 2.09424 A5 1.28756 -0.00001 0.00000 -0.00044 -0.00044 1.28711 A6 1.72106 0.00001 0.00000 0.00055 0.00055 1.72161 A7 2.09426 0.00000 0.00000 -0.00002 -0.00002 2.09424 A8 2.09455 0.00000 0.00000 0.00001 0.00001 2.09455 A9 1.72202 0.00000 0.00000 -0.00041 -0.00041 1.72161 A10 2.01203 0.00000 0.00000 -0.00004 -0.00004 2.01199 A11 1.28692 0.00000 0.00000 0.00019 0.00019 1.28711 A12 2.05674 0.00000 0.00000 0.00037 0.00037 2.05711 A13 2.00285 -0.00001 0.00000 -0.00020 -0.00020 2.00265 A14 2.11593 0.00002 0.00000 0.00022 0.00022 2.11615 A15 2.09443 0.00000 0.00000 -0.00005 -0.00005 2.09438 A16 1.10737 -0.00001 0.00000 -0.00005 -0.00005 1.10732 A17 2.08820 0.00000 0.00000 0.00000 0.00000 2.08820 A18 2.11504 0.00000 0.00000 0.00003 0.00003 2.11507 A19 2.06636 0.00000 0.00000 -0.00001 -0.00001 2.06635 A20 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A21 2.11504 0.00000 0.00000 0.00003 0.00003 2.11507 A22 2.08821 0.00000 0.00000 -0.00001 -0.00001 2.08820 A23 2.11605 0.00001 0.00000 0.00010 0.00010 2.11615 A24 2.09441 0.00000 0.00000 -0.00003 -0.00003 2.09438 A25 2.00271 -0.00001 0.00000 -0.00006 -0.00006 2.00265 A26 1.10747 -0.00001 0.00000 -0.00015 -0.00015 1.10732 D1 2.69766 0.00000 0.00000 -0.00086 -0.00086 2.69679 D2 0.00073 0.00000 0.00000 -0.00073 -0.00073 0.00000 D3 -2.25623 0.00000 0.00000 -0.00087 -0.00087 -2.25710 D4 0.00084 -0.00001 0.00000 -0.00084 -0.00084 0.00000 D5 -2.69609 -0.00001 0.00000 -0.00071 -0.00071 -2.69679 D6 1.33013 -0.00001 0.00000 -0.00084 -0.00084 1.32929 D7 -1.32865 0.00000 0.00000 -0.00063 -0.00063 -1.32929 D8 2.25761 0.00000 0.00000 -0.00050 -0.00050 2.25710 D9 0.00064 0.00000 0.00000 -0.00064 -0.00064 0.00000 D10 0.23971 0.00001 0.00000 0.00126 0.00126 0.24097 D11 2.16721 0.00000 0.00000 0.00106 0.00106 2.16827 D12 -2.04162 0.00000 0.00000 0.00083 0.00083 -2.04078 D13 2.04008 0.00000 0.00000 0.00070 0.00070 2.04078 D14 -2.16906 0.00000 0.00000 0.00079 0.00079 -2.16827 D15 -0.24176 0.00000 0.00000 0.00079 0.00079 -0.24097 D16 -1.78536 -0.00001 0.00000 -0.00016 -0.00016 -1.78552 D17 1.74968 -0.00002 0.00000 -0.00005 -0.00005 1.74962 D18 2.71661 0.00000 0.00000 -0.00010 -0.00010 2.71651 D19 -0.60415 0.00001 0.00000 -0.00004 -0.00004 -0.60419 D20 -0.01126 0.00000 0.00000 0.00004 0.00004 -0.01123 D21 2.95115 0.00000 0.00000 0.00010 0.00010 2.95126 D22 -2.96435 -0.00001 0.00000 -0.00031 -0.00031 -2.96467 D23 0.00020 0.00000 0.00000 -0.00020 -0.00020 0.00000 D24 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D25 2.96480 0.00000 0.00000 -0.00013 -0.00013 2.96467 D26 0.60437 -0.00001 0.00000 -0.00018 -0.00018 0.60419 D27 -2.95109 0.00000 0.00000 -0.00016 -0.00016 -2.95126 D28 -2.71644 -0.00001 0.00000 -0.00007 -0.00007 -2.71651 D29 0.01128 0.00000 0.00000 -0.00005 -0.00005 0.01123 D30 -1.74989 0.00002 0.00000 0.00026 0.00026 -1.74962 D31 1.78528 0.00001 0.00000 0.00024 0.00024 1.78552 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001778 0.001800 YES RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-3.631108D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0996 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1002 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3829 -DE/DX = 0.0 ! ! R4 R(1,8) 2.3687 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1002 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0996 -DE/DX = 0.0 ! ! R7 R(4,15) 2.3687 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1008 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3819 -DE/DX = 0.0 ! ! R11 R(10,11) 1.1018 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3975 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1018 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1008 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.2799 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0037 -DE/DX = 0.0 ! ! A3 A(2,1,8) 117.8771 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9957 -DE/DX = 0.0 ! ! A5 A(3,1,8) 73.7715 -DE/DX = 0.0 ! ! A6 A(4,1,8) 98.6092 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9922 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.0086 -DE/DX = 0.0 ! ! A9 A(1,4,15) 98.6644 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.2807 -DE/DX = 0.0 ! ! A11 A(5,4,15) 73.7351 -DE/DX = 0.0 ! ! A12 A(6,4,15) 117.8425 -DE/DX = 0.0 ! ! A13 A(8,7,9) 114.7548 -DE/DX = 0.0 ! ! A14 A(8,7,10) 121.2337 -DE/DX = 0.0 ! ! A15 A(9,7,10) 120.0019 -DE/DX = 0.0 ! ! A16 A(1,8,7) 63.4477 -DE/DX = 0.0 ! ! A17 A(7,10,11) 119.6452 -DE/DX = 0.0 ! ! A18 A(7,10,12) 121.1829 -DE/DX = 0.0 ! ! A19 A(11,10,12) 118.3938 -DE/DX = 0.0 ! ! A20 A(10,12,13) 118.3932 -DE/DX = 0.0 ! ! A21 A(10,12,14) 121.1826 -DE/DX = 0.0 ! ! A22 A(13,12,14) 119.6456 -DE/DX = 0.0 ! ! A23 A(12,14,15) 121.2408 -DE/DX = 0.0 ! ! A24 A(12,14,16) 120.0006 -DE/DX = 0.0 ! ! A25 A(15,14,16) 114.7466 -DE/DX = 0.0 ! ! A26 A(4,15,14) 63.4534 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 154.5644 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.042 -DE/DX = 0.0 ! ! D3 D(2,1,4,15) -129.2726 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.048 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -154.4744 -DE/DX = 0.0 ! ! D6 D(3,1,4,15) 76.2109 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -76.1262 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 129.3514 -DE/DX = 0.0 ! ! D9 D(8,1,4,15) 0.0368 -DE/DX = 0.0 ! ! D10 D(2,1,8,7) 13.7343 -DE/DX = 0.0 ! ! D11 D(3,1,8,7) 124.172 -DE/DX = 0.0 ! ! D12 D(4,1,8,7) -116.976 -DE/DX = 0.0 ! ! D13 D(1,4,15,14) 116.8881 -DE/DX = 0.0 ! ! D14 D(5,4,15,14) -124.2779 -DE/DX = 0.0 ! ! D15 D(6,4,15,14) -13.8519 -DE/DX = 0.0 ! ! D16 D(9,7,8,1) -102.2937 -DE/DX = 0.0 ! ! D17 D(10,7,8,1) 100.2492 -DE/DX = 0.0 ! ! D18 D(8,7,10,11) 155.6505 -DE/DX = 0.0 ! ! D19 D(8,7,10,12) -34.6154 -DE/DX = 0.0 ! ! D20 D(9,7,10,11) -0.6454 -DE/DX = 0.0 ! ! D21 D(9,7,10,12) 169.0886 -DE/DX = 0.0 ! ! D22 D(7,10,12,13) -169.845 -DE/DX = 0.0 ! ! D23 D(7,10,12,14) 0.0115 -DE/DX = 0.0 ! ! D24 D(11,10,12,13) 0.014 -DE/DX = 0.0 ! ! D25 D(11,10,12,14) 169.8705 -DE/DX = 0.0 ! ! D26 D(10,12,14,15) 34.6278 -DE/DX = 0.0 ! ! D27 D(10,12,14,16) -169.0852 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -155.6407 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.6462 -DE/DX = 0.0 ! ! D30 D(12,14,15,4) -100.2612 -DE/DX = 0.0 ! ! D31 D(16,14,15,4) 102.289 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RAM1|ZDO|C6H10|OI513|14-Dec-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-8.0273434824,-0.8222159278,0.3265854349|H,-7.51 20503612,-1.6869194935,-0.1161195979|H,-9.1218834322,-0.9112369152,0.3 934704233|C,-7.4361905313,0.4275041771,0.2914241209|H,-8.0605228516,1. 3325500573,0.3311410923|H,-6.4511100009,0.5568566609,-0.1798280637|C,- 7.8343215762,-1.6585785592,2.2642990705|H,-8.5448714852,-0.9047989882, 2.6366220067|H,-8.2614048752,-2.6602616485,2.1167874245|C,-6.47197264, -1.5071958962,2.4393237874|H,-5.8205806873,-2.3958734807,2.4406146311| C,-5.8736840056,-0.2447511748,2.4033686426|H,-4.7736716679,-0.18679886 97,2.3774620498|C,-6.6234419765,0.8965590741,2.1917642563|H,-7.6482143 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 15:37:20 2015.