Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4548. 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 17-Mar-2014 ****************************************** %chk=D:\Physical\Part 1 - Cope Rearrangement\chairTSguessv2cont.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity -------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06913 1.20876 -0.25395 H -1.35536 2.13044 0.21782 H -0.89318 1.27559 -1.3102 C -1.44042 0.0015 0.30467 C -1.07151 -1.20727 -0.25338 H -1.80418 0.0019 1.31731 H -1.36057 -2.12778 0.21901 H -0.89697 -1.27503 -1.30979 C 1.06931 -1.20901 0.25345 H 1.35596 -2.13013 -0.21918 H 0.89423 -1.27652 1.30975 C 1.44044 -0.00095 -0.30466 C 1.07145 1.20702 0.2539 H 1.80419 -0.00117 -1.31729 H 1.35949 2.12819 -0.2178 H 0.89552 1.27422 1.31013 Add virtual bond connecting atoms C9 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms C13 and C1 Dist= 4.16D+00. The following ModRedundant input section has been read: B 5 9 D B 1 13 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 estimate D2E/DX2 ! ! R2 R(1,3) 1.0729 estimate D2E/DX2 ! ! R3 R(1,4) 1.3811 estimate D2E/DX2 ! ! R4 R(1,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.3815 estimate D2E/DX2 ! ! R6 R(4,6) 1.076 estimate D2E/DX2 ! ! R7 R(5,7) 1.0743 estimate D2E/DX2 ! ! R8 R(5,8) 1.0729 estimate D2E/DX2 ! ! R9 R(5,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.0742 estimate D2E/DX2 ! ! R11 R(9,11) 1.0728 estimate D2E/DX2 ! ! R12 R(9,12) 1.3815 estimate D2E/DX2 ! ! R13 R(12,13) 1.3811 estimate D2E/DX2 ! ! R14 R(12,14) 1.076 estimate D2E/DX2 ! ! R15 R(13,15) 1.0743 estimate D2E/DX2 ! ! R16 R(13,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9995 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0486 estimate D2E/DX2 ! ! A3 A(2,1,13) 99.1228 estimate D2E/DX2 ! ! A4 A(3,1,4) 119.7848 estimate D2E/DX2 ! ! A5 A(3,1,13) 93.8844 estimate D2E/DX2 ! ! A6 A(4,1,13) 99.6435 estimate D2E/DX2 ! ! A7 A(1,4,5) 121.9821 estimate D2E/DX2 ! ! A8 A(1,4,6) 118.1137 estimate D2E/DX2 ! ! A9 A(5,4,6) 118.0833 estimate D2E/DX2 ! ! A10 A(4,5,7) 120.0161 estimate D2E/DX2 ! ! A11 A(4,5,8) 119.7646 estimate D2E/DX2 ! ! A12 A(4,5,9) 99.6414 estimate D2E/DX2 ! ! A13 A(7,5,8) 115.0014 estimate D2E/DX2 ! ! A14 A(7,5,9) 99.1987 estimate D2E/DX2 ! ! A15 A(8,5,9) 93.9272 estimate D2E/DX2 ! ! A16 A(5,9,10) 99.1476 estimate D2E/DX2 ! ! A17 A(5,9,11) 93.9037 estimate D2E/DX2 ! ! A18 A(5,9,12) 99.6514 estimate D2E/DX2 ! ! A19 A(10,9,11) 115.0096 estimate D2E/DX2 ! ! A20 A(10,9,12) 120.0243 estimate D2E/DX2 ! ! A21 A(11,9,12) 119.7765 estimate D2E/DX2 ! ! A22 A(9,12,13) 121.9835 estimate D2E/DX2 ! ! A23 A(9,12,14) 118.0886 estimate D2E/DX2 ! ! A24 A(13,12,14) 118.1077 estimate D2E/DX2 ! ! A25 A(1,13,12) 99.6302 estimate D2E/DX2 ! ! A26 A(1,13,15) 99.1399 estimate D2E/DX2 ! ! A27 A(1,13,16) 93.8794 estimate D2E/DX2 ! ! A28 A(12,13,15) 120.0526 estimate D2E/DX2 ! ! A29 A(12,13,16) 119.7859 estimate D2E/DX2 ! ! A30 A(15,13,16) 114.995 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -178.6784 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -14.346 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 27.9877 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -167.6799 estimate D2E/DX2 ! ! D5 D(13,1,4,5) -72.174 estimate D2E/DX2 ! ! D6 D(13,1,4,6) 92.1584 estimate D2E/DX2 ! ! D7 D(2,1,13,12) 177.8223 estimate D2E/DX2 ! ! D8 D(2,1,13,15) -59.3724 estimate D2E/DX2 ! ! D9 D(2,1,13,16) 56.7229 estimate D2E/DX2 ! ! D10 D(3,1,13,12) -66.0793 estimate D2E/DX2 ! ! D11 D(3,1,13,15) 56.7259 estimate D2E/DX2 ! ! D12 D(3,1,13,16) 172.8213 estimate D2E/DX2 ! ! D13 D(4,1,13,12) 55.0226 estimate D2E/DX2 ! ! D14 D(4,1,13,15) 177.8278 estimate D2E/DX2 ! ! D15 D(4,1,13,16) -66.0769 estimate D2E/DX2 ! ! D16 D(1,4,5,7) 178.725 estimate D2E/DX2 ! ! D17 D(1,4,5,8) -28.0638 estimate D2E/DX2 ! ! D18 D(1,4,5,9) 72.1418 estimate D2E/DX2 ! ! D19 D(6,4,5,7) 14.388 estimate D2E/DX2 ! ! D20 D(6,4,5,8) 167.5992 estimate D2E/DX2 ! ! D21 D(6,4,5,9) -92.1952 estimate D2E/DX2 ! ! D22 D(4,5,9,10) -177.7284 estimate D2E/DX2 ! ! D23 D(4,5,9,11) 66.1549 estimate D2E/DX2 ! ! D24 D(4,5,9,12) -54.9445 estimate D2E/DX2 ! ! D25 D(7,5,9,10) 59.4837 estimate D2E/DX2 ! ! D26 D(7,5,9,11) -56.633 estimate D2E/DX2 ! ! D27 D(7,5,9,12) -177.7324 estimate D2E/DX2 ! ! D28 D(8,5,9,10) -56.6375 estimate D2E/DX2 ! ! D29 D(8,5,9,11) -172.7542 estimate D2E/DX2 ! ! D30 D(8,5,9,12) 66.1464 estimate D2E/DX2 ! ! D31 D(5,9,12,13) 72.1506 estimate D2E/DX2 ! ! D32 D(5,9,12,14) -92.1885 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 178.6816 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 14.3425 estimate D2E/DX2 ! ! D35 D(11,9,12,13) -28.0364 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 167.6244 estimate D2E/DX2 ! ! D37 D(9,12,13,1) -72.1707 estimate D2E/DX2 ! ! D38 D(9,12,13,15) -178.6884 estimate D2E/DX2 ! ! D39 D(9,12,13,16) 27.9773 estimate D2E/DX2 ! ! D40 D(14,12,13,1) 92.1656 estimate D2E/DX2 ! ! D41 D(14,12,13,15) -14.3522 estimate D2E/DX2 ! ! D42 D(14,12,13,16) -167.6865 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069129 1.208759 -0.253949 2 1 0 -1.355358 2.130445 0.217822 3 1 0 -0.893177 1.275587 -1.310204 4 6 0 -1.440419 0.001498 0.304670 5 6 0 -1.071508 -1.207268 -0.253379 6 1 0 -1.804177 0.001900 1.317307 7 1 0 -1.360569 -2.127777 0.219010 8 1 0 -0.896971 -1.275028 -1.309792 9 6 0 1.069308 -1.209006 0.253453 10 1 0 1.355956 -2.130126 -0.219177 11 1 0 0.894234 -1.276516 1.309748 12 6 0 1.440440 -0.000954 -0.304658 13 6 0 1.071452 1.207018 0.253904 14 1 0 1.804185 -0.001172 -1.317295 15 1 0 1.359490 2.128187 -0.217800 16 1 0 0.895520 1.274219 1.310131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074244 0.000000 3 H 1.072893 1.810872 0.000000 4 C 1.381084 2.132415 2.128520 0.000000 5 C 2.416028 3.382739 2.704302 1.381531 0.000000 6 H 2.113208 2.437418 3.058760 1.075989 2.113278 7 H 3.382470 4.258225 3.760298 2.132493 1.074265 8 H 2.704374 3.760448 2.550618 2.128695 1.072877 9 C 3.267408 4.127009 3.531228 2.786875 2.199994 10 H 4.126790 5.068990 4.224668 3.554990 2.597194 11 H 3.532213 4.226150 4.070899 2.845015 2.512430 12 C 2.786379 3.554199 2.843668 2.944595 2.787060 13 C 2.200001 2.596811 2.512152 2.786639 3.267780 14 H 3.294020 4.108903 2.984280 3.627428 3.294874 15 H 2.597084 2.749576 2.644766 3.554613 4.127502 16 H 2.512066 2.644373 3.172632 2.843832 3.531506 6 7 8 9 10 6 H 0.000000 7 H 2.436918 0.000000 8 H 3.058630 1.810895 0.000000 9 C 3.294691 2.598004 2.512837 0.000000 10 H 4.110080 2.751640 2.645055 1.074248 0.000000 11 H 2.985938 2.645467 3.173391 1.072831 1.810925 12 C 3.627439 3.555736 2.845531 1.381527 2.132562 13 C 3.294295 4.127567 3.532760 2.416025 3.382496 14 H 4.467820 4.110761 2.986471 2.113329 2.437051 15 H 4.109311 5.069788 4.226811 3.382771 4.258315 16 H 2.984495 4.225406 4.071324 2.704288 3.760365 11 12 13 14 15 11 H 0.000000 12 C 2.128780 0.000000 13 C 2.704469 1.381065 0.000000 14 H 3.058736 1.075985 2.113122 0.000000 15 H 3.760567 2.132449 1.074254 2.437378 0.000000 16 H 2.550734 2.128508 1.072885 3.058702 1.810829 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 -1.069129 -1.208759 0.253949 2 1 0 -1.355358 -2.130445 -0.217822 3 1 0 -0.893177 -1.275587 1.310204 4 6 0 -1.440419 -0.001498 -0.304670 5 6 0 -1.071508 1.207268 0.253379 6 1 0 -1.804177 -0.001900 -1.317307 7 1 0 -1.360569 2.127777 -0.219010 8 1 0 -0.896971 1.275028 1.309792 9 6 0 1.069308 1.209006 -0.253453 10 1 0 1.355956 2.130126 0.219177 11 1 0 0.894234 1.276516 -1.309748 12 6 0 1.440440 0.000954 0.304658 13 6 0 1.071453 -1.207018 -0.253904 14 1 0 1.804185 0.001172 1.317295 15 1 0 1.359490 -2.128187 0.217800 16 1 0 0.895520 -1.274219 -1.310131 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616913 3.6639101 2.3299845 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7211268282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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(RHF) = -231.615185174 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0022 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17052 -11.16986 -11.16961 -11.16936 -11.15289 Alpha occ. eigenvalues -- -11.15288 -1.08956 -1.03945 -0.94008 -0.87945 Alpha occ. eigenvalues -- -0.75814 -0.74719 -0.65313 -0.63691 -0.60338 Alpha occ. eigenvalues -- -0.57889 -0.52962 -0.51246 -0.50425 -0.49623 Alpha occ. eigenvalues -- -0.47966 -0.30273 -0.30054 Alpha virt. eigenvalues -- 0.15804 0.16896 0.28176 0.28798 0.31312 Alpha virt. eigenvalues -- 0.31975 0.32728 0.32986 0.37699 0.38178 Alpha virt. eigenvalues -- 0.38745 0.38747 0.41750 0.53956 0.53998 Alpha virt. eigenvalues -- 0.58237 0.58635 0.87528 0.88087 0.88584 Alpha virt. eigenvalues -- 0.93207 0.98206 0.99650 1.06221 1.07157 Alpha virt. eigenvalues -- 1.07215 1.08348 1.11640 1.13250 1.18319 Alpha virt. eigenvalues -- 1.24294 1.30019 1.30336 1.31629 1.33882 Alpha virt. eigenvalues -- 1.34744 1.38112 1.40394 1.41099 1.43296 Alpha virt. eigenvalues -- 1.46208 1.51036 1.60790 1.64797 1.65640 Alpha virt. eigenvalues -- 1.75818 1.86358 1.97247 2.23371 2.26223 Alpha virt. eigenvalues -- 2.66228 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304330 0.389714 0.397134 0.441491 -0.105989 -0.040899 2 H 0.389714 0.470919 -0.023617 -0.046110 0.003063 -0.002138 3 H 0.397134 -0.023617 0.469635 -0.051650 0.000587 0.002194 4 C 0.441491 -0.046110 -0.051650 5.272730 0.441106 0.405898 5 C -0.105989 0.003063 0.000587 0.441106 5.304019 -0.040909 6 H -0.040899 -0.002138 0.002194 0.405898 -0.040909 0.464215 7 H 0.003066 -0.000058 -0.000016 -0.046123 0.389698 -0.002142 8 H 0.000593 -0.000016 0.001810 -0.051653 0.397080 0.002195 9 C -0.016874 0.000124 0.000323 -0.036273 0.096690 0.000135 10 H 0.000124 0.000000 -0.000005 0.000513 -0.006592 -0.000007 11 H 0.000322 -0.000005 0.000002 -0.003740 -0.011856 0.000264 12 C -0.036323 0.000514 -0.003756 -0.038454 -0.036246 0.000025 13 C 0.096074 -0.006583 -0.011864 -0.036288 -0.016853 0.000129 14 H 0.000129 -0.000007 0.000266 0.000025 0.000135 0.000003 15 H -0.006578 -0.000047 -0.000247 0.000514 0.000124 -0.000007 16 H -0.011866 -0.000247 0.000525 -0.003753 0.000323 0.000266 7 8 9 10 11 12 1 C 0.003066 0.000593 -0.016874 0.000124 0.000322 -0.036323 2 H -0.000058 -0.000016 0.000124 0.000000 -0.000005 0.000514 3 H -0.000016 0.001810 0.000323 -0.000005 0.000002 -0.003756 4 C -0.046123 -0.051653 -0.036273 0.000513 -0.003740 -0.038454 5 C 0.389698 0.397080 0.096690 -0.006592 -0.011856 -0.036246 6 H -0.002142 0.002195 0.000135 -0.000007 0.000264 0.000025 7 H 0.471029 -0.023625 -0.006579 -0.000046 -0.000245 0.000513 8 H -0.023625 0.469720 -0.011850 -0.000246 0.000523 -0.003735 9 C -0.006579 -0.011850 5.303948 0.389698 0.397092 0.441160 10 H -0.000046 -0.000246 0.389698 0.470971 -0.023612 -0.046116 11 H -0.000245 0.000523 0.397092 -0.023612 0.469645 -0.051636 12 C 0.000513 -0.003735 0.441160 -0.046116 -0.051636 5.272719 13 C 0.000124 0.000321 -0.105982 0.003065 0.000597 0.441453 14 H -0.000007 0.000264 -0.040890 -0.002139 0.002193 0.405900 15 H 0.000000 -0.000005 0.003062 -0.000058 -0.000016 -0.046104 16 H -0.000005 0.000002 0.000589 -0.000016 0.001809 -0.051651 13 14 15 16 1 C 0.096074 0.000129 -0.006578 -0.011866 2 H -0.006583 -0.000007 -0.000047 -0.000247 3 H -0.011864 0.000266 -0.000247 0.000525 4 C -0.036288 0.000025 0.000514 -0.003753 5 C -0.016853 0.000135 0.000124 0.000323 6 H 0.000129 0.000003 -0.000007 0.000266 7 H 0.000124 -0.000007 0.000000 -0.000005 8 H 0.000321 0.000264 -0.000005 0.000002 9 C -0.105982 -0.040890 0.003062 0.000589 10 H 0.003065 -0.002139 -0.000058 -0.000016 11 H 0.000597 0.002193 -0.000016 0.001809 12 C 0.441453 0.405900 -0.046104 -0.051651 13 C 5.304283 -0.040909 0.389716 0.397129 14 H -0.040909 0.464190 -0.002138 0.002195 15 H 0.389716 -0.002138 0.470908 -0.023621 16 H 0.397129 0.002195 -0.023621 0.469631 Mulliken charges: 1 1 C -0.414446 2 H 0.214497 3 H 0.218678 4 C -0.248233 5 C -0.414377 6 H 0.210777 7 H 0.214419 8 H 0.218621 9 C -0.414371 10 H 0.214467 11 H 0.218663 12 C -0.248262 13 C -0.414412 14 H 0.210790 15 H 0.214499 16 H 0.218691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018728 4 C -0.037456 5 C 0.018663 9 C 0.018759 12 C -0.037472 13 C 0.018778 Electronic spatial extent (au): = 594.6604 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0011 Z= 0.0000 Tot= 0.0011 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9770 YY= -35.6201 ZZ= -36.6095 XY= -0.0100 XZ= 1.9088 YZ= 0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2415 YY= 3.1154 ZZ= 2.1261 XY= -0.0100 XZ= 1.9088 YZ= 0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0030 YYY= -0.0153 ZZZ= 0.0002 XYY= -0.0009 XXY= 0.0105 XXZ= 0.0009 XZZ= -0.0006 YZZ= 0.0021 YYZ= 0.0003 XYZ= -0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9040 YYYY= -307.7783 ZZZZ= -87.0763 XXXY= -0.0745 XXXZ= 13.5891 YYYX= -0.0271 YYYZ= 0.0150 ZZZX= 2.5988 ZZZY= 0.0026 XXYY= -116.4347 XXZZ= -78.7487 YYZZ= -68.7546 XXYZ= 0.0052 YYXZ= 4.1344 ZZXY= -0.0030 N-N= 2.277211268282D+02 E-N=-9.937152252126D+02 KE= 2.311161657370D+02 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 0.010940225 0.000085227 0.002559425 2 1 -0.000046609 -0.000004203 -0.000004930 3 1 -0.000016134 -0.000013281 -0.000007130 4 6 -0.000006169 -0.000173414 0.000001786 5 6 0.011019386 0.000110978 0.002659854 6 1 0.000022306 0.000029294 0.000010792 7 1 0.000020590 -0.000006948 -0.000011761 8 1 0.000028223 -0.000002191 -0.000022702 9 6 -0.011108719 0.000096670 -0.002732845 10 1 0.000040201 -0.000005603 0.000031276 11 1 0.000007824 0.000001175 0.000054234 12 6 0.000026911 -0.000197611 0.000001507 13 6 -0.010957943 0.000099235 -0.002537695 14 1 -0.000021108 0.000012673 -0.000012363 15 1 0.000031704 -0.000014990 -0.000005595 16 1 0.000019312 -0.000017010 0.000016147 ------------------------------------------------------------------- Cartesian Forces: Max 0.011108719 RMS 0.003266792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011381190 RMS 0.001701191 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071907 RMS(Int)= 0.00014019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.067932 1.208719 -0.253660 2 1 0 -1.353881 2.130446 0.218200 3 1 0 -0.891932 1.275566 -1.309906 4 6 0 -1.439789 0.001528 0.304759 5 6 0 -1.071395 -1.207307 -0.253458 6 1 0 -1.803592 0.001979 1.317379 7 1 0 -1.360777 -2.127774 0.218817 8 1 0 -0.896812 -1.275048 -1.309865 9 6 0 1.069195 -1.209045 0.253533 10 1 0 1.356165 -2.130123 -0.218984 11 1 0 0.894075 -1.276535 1.309821 12 6 0 1.439810 -0.000922 -0.304747 13 6 0 1.070255 1.206980 0.253615 14 1 0 1.803600 -0.001091 -1.317367 15 1 0 1.358014 2.128191 -0.218177 16 1 0 0.894275 1.274200 1.309832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074244 0.000000 3 H 1.072893 1.810890 0.000000 4 C 1.381093 2.132408 2.128488 0.000000 5 C 2.416028 3.382729 2.704246 1.381522 0.000000 6 H 2.113192 2.437377 3.058720 1.075989 2.113295 7 H 3.382481 4.258226 3.760257 2.132500 1.074265 8 H 2.704431 3.760490 2.550618 2.128728 1.072877 9 C 3.266517 4.126106 3.530390 2.786236 2.199811 10 H 4.126174 5.068327 4.224070 3.554660 2.597272 11 H 3.531350 4.225218 4.070137 2.844384 2.512311 12 C 2.784710 3.552593 2.841969 2.943398 2.786421 13 C 2.197538 2.594318 2.509877 2.784969 3.266890 14 H 3.292538 4.107446 2.982584 3.626413 3.294306 15 H 2.594590 2.746781 2.642177 3.553007 4.126599 16 H 2.509791 2.641785 3.170736 2.842133 3.530667 6 7 8 9 10 6 H 0.000000 7 H 2.436959 0.000000 8 H 3.058670 1.810877 0.000000 9 C 3.294124 2.598082 2.512718 0.000000 10 H 4.109785 2.751990 2.645199 1.074248 0.000000 11 H 2.985308 2.645611 3.173332 1.072831 1.810907 12 C 3.626424 3.555405 2.844900 1.381518 2.132569 13 C 3.292813 4.126950 3.531896 2.416025 3.382507 14 H 4.466960 4.110465 2.985841 2.113345 2.437093 15 H 4.107853 5.069125 4.225879 3.382761 4.258315 16 H 2.982798 4.224807 4.070561 2.704232 3.760324 11 12 13 14 15 11 H 0.000000 12 C 2.128813 0.000000 13 C 2.704526 1.381074 0.000000 14 H 3.058776 1.075985 2.113106 0.000000 15 H 3.760609 2.132442 1.074254 2.437337 0.000000 16 H 2.550735 2.128476 1.072885 3.058663 1.810847 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 -1.067924 -1.208735 0.253660 2 1 0 -1.353869 -2.130465 -0.218200 3 1 0 -0.891925 -1.275581 1.309906 4 6 0 -1.439789 -0.001547 -0.304759 5 6 0 -1.071402 1.207290 0.253458 6 1 0 -1.803592 -0.002000 -1.317379 7 1 0 -1.360790 2.127756 -0.218817 8 1 0 -0.896819 1.275032 1.309865 9 6 0 1.069188 1.209041 -0.253533 10 1 0 1.356152 2.130121 0.218984 11 1 0 0.894068 1.276530 -1.309821 12 6 0 1.439810 0.000921 0.304747 13 6 0 1.070263 -1.206984 -0.253615 14 1 0 1.803600 0.001092 1.317367 15 1 0 1.358027 -2.128193 0.218177 16 1 0 0.894282 -1.274204 -1.309832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617568 3.6673393 2.3313537 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7605202579 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\chairTSguessv2cont.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 -0.000003 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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(RHF) = -231.615240900 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 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 0.011129551 0.000213070 0.002497147 2 1 -0.000089565 -0.000002949 -0.000024662 3 1 -0.000099531 -0.000001115 -0.000025637 4 6 -0.000139257 -0.000450801 -0.000004087 5 6 0.010819697 0.000251365 0.002701162 6 1 0.000025039 0.000021209 0.000012405 7 1 0.000036565 -0.000006945 0.000000667 8 1 0.000042938 0.000001881 -0.000016582 9 6 -0.010908756 0.000236674 -0.002774183 10 1 0.000024190 -0.000005559 0.000018867 11 1 -0.000006874 0.000005275 0.000048108 12 6 0.000159565 -0.000475271 0.000007412 13 6 -0.011147045 0.000227386 -0.002475439 14 1 -0.000023862 0.000004597 -0.000013978 15 1 0.000074605 -0.000013816 0.000014133 16 1 0.000102740 -0.000005002 0.000034666 ------------------------------------------------------------------- Cartesian Forces: Max 0.011147045 RMS 0.003266887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011219307 RMS 0.001683929 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071902 RMS(Int)= 0.00014017 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069016 1.208798 -0.254028 2 1 0 -1.355566 2.130442 0.217629 3 1 0 -0.893018 1.275607 -1.310277 4 6 0 -1.439790 0.001466 0.304758 5 6 0 -1.070310 -1.207230 -0.253090 6 1 0 -1.803592 0.001820 1.317379 7 1 0 -1.359093 -2.127782 0.219387 8 1 0 -0.895726 -1.275009 -1.309495 9 6 0 1.068111 -1.208966 0.253165 10 1 0 1.354480 -2.130128 -0.219554 11 1 0 0.892989 -1.276495 1.309450 12 6 0 1.439810 -0.000985 -0.304746 13 6 0 1.071340 1.207057 0.253984 14 1 0 1.803600 -0.001251 -1.317367 15 1 0 1.359699 2.128183 -0.217606 16 1 0 0.895360 1.274239 1.310204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074244 0.000000 3 H 1.072893 1.810854 0.000000 4 C 1.381074 2.132422 2.128552 0.000000 5 C 2.416028 3.382750 2.704358 1.381540 0.000000 6 H 2.113225 2.437460 3.058799 1.075989 2.113262 7 H 3.382459 4.258225 3.760339 2.132486 1.074265 8 H 2.704318 3.760406 2.550617 2.128663 1.072877 9 C 3.266517 4.126393 3.530365 2.785206 2.197531 10 H 4.125887 5.068326 4.223737 3.553384 2.594701 11 H 3.531375 4.225552 4.070137 2.843316 2.510155 12 C 2.785741 3.553869 2.843038 2.943399 2.785390 13 C 2.199818 2.596889 2.512033 2.786000 3.266890 14 H 3.293452 4.108608 2.983650 3.626414 3.293392 15 H 2.597162 2.749927 2.644910 3.554283 4.126885 16 H 2.511947 2.644518 3.172573 2.843202 3.530642 6 7 8 9 10 6 H 0.000000 7 H 2.436877 0.000000 8 H 3.058591 1.810914 0.000000 9 C 3.293210 2.595511 2.510561 0.000000 10 H 4.108623 2.748845 2.642466 1.074248 0.000000 11 H 2.984242 2.642877 3.171494 1.072831 1.810944 12 C 3.626425 3.554129 2.843832 1.381537 2.132555 13 C 3.293727 4.126663 3.531920 2.416025 3.382486 14 H 4.466960 4.109303 2.984775 2.113312 2.437010 15 H 4.109016 5.069125 4.226213 3.382782 4.258315 16 H 2.983864 4.224474 4.070562 2.704344 3.760407 11 12 13 14 15 11 H 0.000000 12 C 2.128748 0.000000 13 C 2.704412 1.381056 0.000000 14 H 3.058697 1.075985 2.113139 0.000000 15 H 3.760525 2.132456 1.074254 2.437419 0.000000 16 H 2.550734 2.128540 1.072885 3.058742 1.810811 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 -1.069008 -1.208794 0.254028 2 1 0 -1.355553 -2.130440 -0.217629 3 1 0 -0.893010 -1.275602 1.310277 4 6 0 -1.439790 -0.001464 -0.304758 5 6 0 -1.070318 1.207233 0.253090 6 1 0 -1.803592 -0.001821 -1.317379 7 1 0 -1.359106 2.127783 -0.219387 8 1 0 -0.895734 1.275014 1.309495 9 6 0 1.068103 1.208983 -0.253165 10 1 0 1.354467 2.130146 0.219554 11 1 0 0.892982 1.276510 -1.309450 12 6 0 1.439810 0.001004 0.304746 13 6 0 1.071347 -1.207040 -0.253984 14 1 0 1.803600 0.001272 1.317367 15 1 0 1.359712 -2.128165 0.217606 16 1 0 0.895368 -1.274223 -1.310204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617566 3.6673391 2.3313539 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7605141113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\chairTSguessv2cont.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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(RHF) = -231.615241886 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0022 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 0.010740012 -0.000054705 0.002600704 2 1 -0.000030586 -0.000004231 0.000007479 3 1 -0.000001459 -0.000017340 -0.000000988 4 6 -0.000138437 0.000104243 -0.000004154 5 6 0.011208937 -0.000017267 0.002597704 6 1 0.000024989 0.000037368 0.000012376 7 1 -0.000022235 -0.000008114 -0.000031473 8 1 -0.000055137 -0.000014165 -0.000041140 9 6 -0.011298621 -0.000031361 -0.002670721 10 1 0.000083172 -0.000006880 0.000051008 11 1 0.000091221 -0.000010982 0.000072713 12 6 0.000159590 0.000079788 0.000007400 13 6 -0.010757996 -0.000041075 -0.002578962 14 1 -0.000023773 0.000020751 -0.000013943 15 1 0.000015697 -0.000014990 -0.000018007 16 1 0.000004627 -0.000021040 0.000010004 ------------------------------------------------------------------- Cartesian Forces: Max 0.011298621 RMS 0.003265287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011303443 RMS 0.001683287 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04991 0.00790 0.01525 0.01792 0.02377 Eigenvalues --- 0.02414 0.03565 0.04672 0.06018 0.06102 Eigenvalues --- 0.06210 0.06347 0.06739 0.07182 0.07291 Eigenvalues --- 0.07920 0.07995 0.07996 0.08311 0.08370 Eigenvalues --- 0.08962 0.09375 0.11169 0.13943 0.15174 Eigenvalues --- 0.15475 0.16912 0.22055 0.36483 0.36484 Eigenvalues --- 0.36696 0.36698 0.36699 0.36699 0.36867 Eigenvalues --- 0.36868 0.36869 0.36875 0.44552 0.48156 Eigenvalues --- 0.48865 0.48885 Eigenvectors required to have negative eigenvalues: R9 R4 A6 A25 A12 1 -0.62268 0.60901 -0.11279 -0.11278 0.11110 A18 R3 R13 R12 R5 1 0.11105 -0.09004 -0.09002 0.08980 0.08979 RFO step: Lambda0=1.308664319D-06 Lambda=-6.92011430D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.676 Iteration 1 RMS(Cart)= 0.03281840 RMS(Int)= 0.00124726 Iteration 2 RMS(Cart)= 0.00166246 RMS(Int)= 0.00018868 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00018868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00001 0.00000 0.00058 0.00058 2.03061 R2 2.02747 0.00000 0.00000 0.00015 0.00015 2.02762 R3 2.60987 0.00005 0.00000 0.00226 0.00226 2.61213 R4 4.15740 -0.01118 0.00000 -0.21099 -0.21099 3.94641 R5 2.61072 -0.00008 0.00000 0.00304 0.00303 2.61375 R6 2.03332 0.00000 0.00000 0.00014 0.00014 2.03347 R7 2.03007 0.00000 0.00000 0.00057 0.00057 2.03064 R8 2.02744 0.00003 0.00000 0.00023 0.00023 2.02768 R9 4.15739 -0.01138 0.00000 -0.20338 -0.20338 3.95400 R10 2.03003 0.00000 0.00000 0.00058 0.00058 2.03062 R11 2.02736 0.00005 0.00000 0.00028 0.00028 2.02764 R12 2.61071 -0.00011 0.00000 0.00299 0.00298 2.61369 R13 2.60983 0.00009 0.00000 0.00230 0.00230 2.61214 R14 2.03332 0.00000 0.00000 0.00014 0.00014 2.03346 R15 2.03005 0.00000 0.00000 0.00056 0.00056 2.03061 R16 2.02746 0.00001 0.00000 0.00016 0.00016 2.02762 A1 2.00712 0.00000 0.00000 -0.00628 -0.00658 2.00054 A2 2.09524 0.00000 0.00000 -0.00762 -0.00787 2.08737 A3 1.73002 0.00005 0.00000 0.00806 0.00801 1.73803 A4 2.09064 -0.00001 0.00000 -0.00578 -0.00636 2.08428 A5 1.63859 0.00003 0.00000 0.01613 0.01614 1.65473 A6 1.73911 -0.00005 0.00000 0.01964 0.01986 1.75897 A7 2.12899 0.00000 0.00000 -0.01490 -0.01546 2.11353 A8 2.06147 -0.00003 0.00000 0.00266 0.00260 2.06407 A9 2.06094 0.00003 0.00000 0.00305 0.00298 2.06392 A10 2.09468 0.00000 0.00000 -0.00717 -0.00742 2.08726 A11 2.09029 0.00001 0.00000 -0.00614 -0.00670 2.08359 A12 1.73907 0.00004 0.00000 0.01842 0.01863 1.75770 A13 2.00715 0.00000 0.00000 -0.00649 -0.00680 2.00035 A14 1.73134 -0.00004 0.00000 0.00856 0.00850 1.73985 A15 1.63934 -0.00002 0.00000 0.01693 0.01695 1.65629 A16 1.73045 0.00002 0.00000 0.00899 0.00893 1.73938 A17 1.63893 0.00000 0.00000 0.01717 0.01719 1.65612 A18 1.73924 0.00001 0.00000 0.01831 0.01852 1.75776 A19 2.00730 -0.00001 0.00000 -0.00654 -0.00686 2.00043 A20 2.09482 -0.00001 0.00000 -0.00723 -0.00748 2.08734 A21 2.09049 0.00000 0.00000 -0.00623 -0.00680 2.08370 A22 2.12901 0.00000 0.00000 -0.01492 -0.01548 2.11353 A23 2.06103 0.00002 0.00000 0.00299 0.00292 2.06396 A24 2.06137 -0.00001 0.00000 0.00275 0.00268 2.06404 A25 1.73888 -0.00002 0.00000 0.01978 0.02000 1.75888 A26 1.73032 0.00002 0.00000 0.00791 0.00786 1.73818 A27 1.63850 0.00003 0.00000 0.01615 0.01617 1.65467 A28 2.09531 -0.00001 0.00000 -0.00766 -0.00792 2.08739 A29 2.09066 -0.00001 0.00000 -0.00578 -0.00637 2.08429 A30 2.00704 0.00001 0.00000 -0.00624 -0.00654 2.00051 D1 -3.11853 -0.00002 0.00000 0.01099 0.01098 -3.10755 D2 -0.25039 -0.00002 0.00000 -0.02709 -0.02701 -0.27739 D3 0.48848 0.00000 0.00000 0.06043 0.06028 0.54876 D4 -2.92657 0.00000 0.00000 0.02235 0.02229 -2.90427 D5 -1.25967 0.00000 0.00000 0.03090 0.03080 -1.22888 D6 1.60847 0.00001 0.00000 -0.00718 -0.00719 1.60128 D7 3.10359 -0.00001 0.00000 0.00445 0.00442 3.10800 D8 -1.03624 -0.00002 0.00000 0.00471 0.00476 -1.03148 D9 0.99000 0.00000 0.00000 0.00297 0.00292 0.99292 D10 -1.15330 0.00001 0.00000 0.00268 0.00254 -1.15076 D11 0.99005 0.00000 0.00000 0.00294 0.00289 0.99295 D12 3.01630 0.00002 0.00000 0.00120 0.00104 3.01735 D13 0.96032 0.00000 0.00000 0.00414 0.00402 0.96435 D14 3.10368 -0.00001 0.00000 0.00440 0.00437 3.10805 D15 -1.15326 0.00000 0.00000 0.00266 0.00252 -1.15074 D16 3.11934 0.00000 0.00000 -0.01214 -0.01213 3.10721 D17 -0.48981 0.00001 0.00000 -0.06163 -0.06148 -0.55129 D18 1.25911 0.00002 0.00000 -0.03200 -0.03191 1.22720 D19 0.25112 0.00000 0.00000 0.02598 0.02591 0.27703 D20 2.92516 0.00001 0.00000 -0.02351 -0.02344 2.90171 D21 -1.60911 0.00002 0.00000 0.00612 0.00613 -1.60298 D22 -3.10195 -0.00001 0.00000 -0.00339 -0.00334 -3.10528 D23 1.15462 -0.00001 0.00000 -0.00172 -0.00159 1.15303 D24 -0.95896 -0.00001 0.00000 -0.00277 -0.00263 -0.96159 D25 1.03819 -0.00001 0.00000 -0.00398 -0.00402 1.03416 D26 -0.98843 -0.00001 0.00000 -0.00232 -0.00228 -0.99071 D27 -3.10202 -0.00001 0.00000 -0.00336 -0.00332 -3.10533 D28 -0.98851 0.00000 0.00000 -0.00228 -0.00223 -0.99074 D29 -3.01513 0.00000 0.00000 -0.00061 -0.00049 -3.01562 D30 1.15447 0.00000 0.00000 -0.00166 -0.00153 1.15295 D31 1.25927 0.00000 0.00000 -0.03207 -0.03197 1.22730 D32 -1.60899 0.00000 0.00000 0.00604 0.00606 -1.60294 D33 3.11858 0.00003 0.00000 -0.01178 -0.01177 3.10681 D34 0.25032 0.00003 0.00000 0.02633 0.02625 0.27658 D35 -0.48933 -0.00001 0.00000 -0.06189 -0.06174 -0.55107 D36 2.92560 -0.00001 0.00000 -0.02378 -0.02371 2.90188 D37 -1.25962 -0.00002 0.00000 0.03083 0.03073 -1.22889 D38 -3.11870 -0.00002 0.00000 0.01102 0.01101 -3.10769 D39 0.48830 0.00000 0.00000 0.06048 0.06033 0.54862 D40 1.60859 -0.00001 0.00000 -0.00725 -0.00726 1.60133 D41 -0.25049 -0.00002 0.00000 -0.02706 -0.02698 -0.27747 D42 -2.92668 0.00001 0.00000 0.02239 0.02234 -2.90434 Item Value Threshold Converged? Maximum Force 0.011381 0.000450 NO RMS Force 0.001701 0.000300 NO Maximum Displacement 0.103507 0.001800 NO RMS Displacement 0.034286 0.001200 NO Predicted change in Energy=-3.480323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.014474 1.204579 -0.242720 2 1 0 -1.309083 2.126580 0.223946 3 1 0 -0.853866 1.270802 -1.301534 4 6 0 -1.413387 0.001878 0.309619 5 6 0 -1.018858 -1.203454 -0.242272 6 1 0 -1.782146 0.002837 1.320524 7 1 0 -1.316806 -2.123958 0.225268 8 1 0 -0.860955 -1.270879 -1.301447 9 6 0 1.016625 -1.205226 0.242297 10 1 0 1.312494 -2.126323 -0.225374 11 1 0 0.858427 -1.272392 1.301422 12 6 0 1.413341 -0.000664 -0.309637 13 6 0 1.016679 1.202791 0.242686 14 1 0 1.782099 -0.000383 -1.320540 15 1 0 1.313065 2.124250 -0.223933 16 1 0 0.856126 1.269328 1.301488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074551 0.000000 3 H 1.072971 1.807392 0.000000 4 C 1.382280 2.128985 2.125804 0.000000 5 C 2.408037 3.375014 2.696517 1.383136 0.000000 6 H 2.115948 2.436505 3.056898 1.076063 2.116619 7 H 3.374845 4.250546 3.750978 2.129701 1.074567 8 H 2.696732 3.751050 2.541691 2.126177 1.073001 9 C 3.188693 4.063273 3.465958 2.714147 2.092367 10 H 4.063248 5.016148 4.170335 3.499412 2.507424 11 H 3.468070 4.172776 4.021835 2.787216 2.431449 12 C 2.711342 3.495922 2.782214 2.893765 2.714192 13 C 2.088350 2.502580 2.426557 2.711438 3.188827 14 H 3.230239 4.057686 2.926531 3.587277 3.233481 15 H 2.502715 2.660124 2.566161 3.496094 4.063473 16 H 2.426503 2.565952 3.114450 2.782252 3.466037 6 7 8 9 10 6 H 0.000000 7 H 2.437085 0.000000 8 H 3.057070 1.807319 0.000000 9 C 3.233436 2.507840 2.431617 0.000000 10 H 4.062009 2.667640 2.571692 1.074557 0.000000 11 H 2.932438 2.571947 3.119488 1.072979 1.807341 12 C 3.587279 3.499744 2.787393 1.383107 2.129717 13 C 3.230332 4.063585 3.468271 2.408018 3.374847 14 H 4.436109 4.062303 2.932620 2.116614 2.437117 15 H 4.057840 5.016500 4.173044 3.375004 4.250573 16 H 2.926575 4.170645 4.021976 2.696491 3.751003 11 12 13 14 15 11 H 0.000000 12 C 2.126201 0.000000 13 C 2.696757 1.382283 0.000000 14 H 3.057100 1.076061 2.115933 0.000000 15 H 3.751076 2.129004 1.074552 2.436515 0.000000 16 H 2.541720 2.125816 1.072971 3.056897 1.807372 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 -1.011222 -1.204238 0.257501 2 1 0 -1.312926 -2.126142 -0.204804 3 1 0 -0.835212 -1.270506 1.313861 4 6 0 -1.417729 -0.001405 -0.288981 5 6 0 -1.014774 1.203796 0.257079 6 1 0 -1.801192 -0.002246 -1.294400 7 1 0 -1.319188 2.124399 -0.206081 8 1 0 -0.841417 1.271178 1.313837 9 6 0 1.013426 1.204854 -0.257125 10 1 0 1.316405 2.125853 0.206166 11 1 0 0.839822 1.272063 -1.313831 12 6 0 1.417730 0.000160 0.288984 13 6 0 1.012636 -1.203164 -0.257476 14 1 0 1.801192 -0.000239 1.294401 15 1 0 1.315475 -2.124720 0.204785 16 1 0 0.836636 -1.269656 -1.313823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5955038 3.9013850 2.4277120 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5961015564 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\chairTSguessv2cont.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000003 -0.006553 0.000170 Ang= 0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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(RHF) = -231.618531016 A.U. after 12 cycles NFock= 12 Conv=0.19D-08 -V/T= 2.0017 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 0.006600454 0.002060874 0.000782366 2 1 -0.000561989 0.000436863 -0.000279040 3 1 -0.001101225 0.000280367 -0.000483204 4 6 -0.002949138 -0.000910264 0.000773509 5 6 0.006148157 -0.001151370 0.001205871 6 1 0.000143084 -0.000008911 -0.000086753 7 1 -0.000434190 -0.000414535 -0.000207273 8 1 -0.000809431 -0.000276307 -0.000417570 9 6 -0.006207805 -0.001180689 -0.001232946 10 1 0.000467374 -0.000415651 0.000218716 11 1 0.000826298 -0.000277279 0.000432277 12 6 0.002962527 -0.000899432 -0.000771883 13 6 -0.006600301 0.002060272 -0.000777004 14 1 -0.000143493 -0.000012474 0.000085487 15 1 0.000554007 0.000433310 0.000272571 16 1 0.001105670 0.000275227 0.000484875 ------------------------------------------------------------------- Cartesian Forces: Max 0.006600454 RMS 0.002072320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003723011 RMS 0.000829722 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.04975 0.00816 0.01449 0.01856 0.02388 Eigenvalues --- 0.02438 0.03561 0.04608 0.06028 0.06149 Eigenvalues --- 0.06266 0.06325 0.06899 0.07165 0.07305 Eigenvalues --- 0.07842 0.07999 0.08011 0.08430 0.08453 Eigenvalues --- 0.09092 0.09408 0.11326 0.14187 0.14970 Eigenvalues --- 0.15310 0.16924 0.22067 0.36483 0.36484 Eigenvalues --- 0.36697 0.36698 0.36699 0.36702 0.36867 Eigenvalues --- 0.36869 0.36870 0.36876 0.44418 0.48008 Eigenvalues --- 0.48865 0.49009 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A12 1 0.62096 -0.61219 0.11272 0.11272 -0.11037 A18 R3 R13 R12 R5 1 -0.11031 0.09038 0.09037 -0.08970 -0.08969 RFO step: Lambda0=5.243463498D-08 Lambda=-1.61366704D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01985240 RMS(Int)= 0.00037128 Iteration 2 RMS(Cart)= 0.00026920 RMS(Int)= 0.00026545 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00026545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03061 0.00041 0.00000 0.00239 0.00239 2.03300 R2 2.02762 0.00033 0.00000 0.00168 0.00168 2.02930 R3 2.61213 0.00305 0.00000 0.01209 0.01209 2.62422 R4 3.94641 -0.00342 0.00000 -0.14377 -0.14377 3.80264 R5 2.61375 0.00206 0.00000 0.01058 0.01058 2.62433 R6 2.03347 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R7 2.03064 0.00039 0.00000 0.00232 0.00232 2.03295 R8 2.02768 0.00031 0.00000 0.00166 0.00166 2.02934 R9 3.95400 -0.00372 0.00000 -0.14822 -0.14822 3.80579 R10 2.03062 0.00039 0.00000 0.00234 0.00234 2.03295 R11 2.02764 0.00032 0.00000 0.00170 0.00170 2.02934 R12 2.61369 0.00207 0.00000 0.01064 0.01064 2.62433 R13 2.61214 0.00305 0.00000 0.01208 0.01207 2.62421 R14 2.03346 -0.00013 0.00000 -0.00055 -0.00055 2.03291 R15 2.03061 0.00041 0.00000 0.00239 0.00239 2.03300 R16 2.02762 0.00033 0.00000 0.00168 0.00168 2.02930 A1 2.00054 -0.00027 0.00000 -0.01288 -0.01347 1.98707 A2 2.08737 0.00010 0.00000 -0.00651 -0.00693 2.08044 A3 1.73803 0.00029 0.00000 0.01348 0.01345 1.75148 A4 2.08428 -0.00028 0.00000 -0.00937 -0.01019 2.07408 A5 1.65473 0.00072 0.00000 0.02551 0.02559 1.68032 A6 1.75897 -0.00008 0.00000 0.01906 0.01918 1.77815 A7 2.11353 0.00017 0.00000 -0.00848 -0.00914 2.10438 A8 2.06407 -0.00011 0.00000 -0.00141 -0.00150 2.06257 A9 2.06392 -0.00012 0.00000 -0.00167 -0.00176 2.06216 A10 2.08726 0.00003 0.00000 -0.00667 -0.00706 2.08020 A11 2.08359 -0.00017 0.00000 -0.00859 -0.00938 2.07420 A12 1.75770 0.00014 0.00000 0.01989 0.02002 1.77772 A13 2.00035 -0.00022 0.00000 -0.01237 -0.01289 1.98746 A14 1.73985 0.00018 0.00000 0.01183 0.01181 1.75165 A15 1.65629 0.00042 0.00000 0.02378 0.02384 1.68013 A16 1.73938 0.00021 0.00000 0.01229 0.01227 1.75165 A17 1.65612 0.00043 0.00000 0.02399 0.02404 1.68017 A18 1.75776 0.00012 0.00000 0.01981 0.01994 1.77770 A19 2.00043 -0.00022 0.00000 -0.01245 -0.01299 1.98745 A20 2.08734 0.00002 0.00000 -0.00674 -0.00715 2.08020 A21 2.08370 -0.00018 0.00000 -0.00869 -0.00949 2.07421 A22 2.11353 0.00017 0.00000 -0.00847 -0.00914 2.10439 A23 2.06396 -0.00012 0.00000 -0.00169 -0.00178 2.06218 A24 2.06404 -0.00010 0.00000 -0.00141 -0.00149 2.06255 A25 1.75888 -0.00007 0.00000 0.01916 0.01928 1.77816 A26 1.73818 0.00028 0.00000 0.01333 0.01330 1.75148 A27 1.65467 0.00072 0.00000 0.02557 0.02564 1.68031 A28 2.08739 0.00010 0.00000 -0.00653 -0.00695 2.08044 A29 2.08429 -0.00028 0.00000 -0.00940 -0.01023 2.07407 A30 2.00051 -0.00027 0.00000 -0.01283 -0.01343 1.98708 D1 -3.10755 -0.00025 0.00000 0.00853 0.00860 -3.09895 D2 -0.27739 -0.00049 0.00000 -0.03375 -0.03360 -0.31099 D3 0.54876 0.00080 0.00000 0.07407 0.07382 0.62257 D4 -2.90427 0.00056 0.00000 0.03179 0.03162 -2.87266 D5 -1.22888 0.00009 0.00000 0.03490 0.03485 -1.19403 D6 1.60128 -0.00016 0.00000 -0.00738 -0.00735 1.59393 D7 3.10800 -0.00008 0.00000 -0.00215 -0.00219 3.10582 D8 -1.03148 0.00010 0.00000 0.00156 0.00157 -1.02991 D9 0.99292 0.00004 0.00000 -0.00346 -0.00353 0.98939 D10 -1.15076 -0.00014 0.00000 -0.00719 -0.00732 -1.15808 D11 0.99295 0.00003 0.00000 -0.00349 -0.00356 0.98939 D12 3.01735 -0.00003 0.00000 -0.00850 -0.00866 3.00869 D13 0.96435 -0.00025 0.00000 -0.00589 -0.00598 0.95836 D14 3.10805 -0.00008 0.00000 -0.00218 -0.00222 3.10583 D15 -1.15074 -0.00014 0.00000 -0.00719 -0.00732 -1.15806 D16 3.10721 0.00017 0.00000 -0.00904 -0.00910 3.09811 D17 -0.55129 -0.00068 0.00000 -0.07173 -0.07150 -0.62279 D18 1.22720 -0.00015 0.00000 -0.03390 -0.03385 1.19336 D19 0.27703 0.00041 0.00000 0.03319 0.03305 0.31007 D20 2.90171 -0.00043 0.00000 -0.02950 -0.02935 2.87236 D21 -1.60298 0.00009 0.00000 0.00833 0.00830 -1.59468 D22 -3.10528 0.00001 0.00000 0.00075 0.00078 -3.10450 D23 1.15303 0.00010 0.00000 0.00584 0.00597 1.15900 D24 -0.96159 0.00014 0.00000 0.00409 0.00419 -0.95741 D25 1.03416 -0.00012 0.00000 -0.00255 -0.00259 1.03158 D26 -0.99071 -0.00003 0.00000 0.00254 0.00260 -0.98810 D27 -3.10533 0.00001 0.00000 0.00079 0.00082 -3.10451 D28 -0.99074 -0.00003 0.00000 0.00256 0.00264 -0.98811 D29 -3.01562 0.00007 0.00000 0.00765 0.00782 -3.00779 D30 1.15295 0.00011 0.00000 0.00591 0.00604 1.15899 D31 1.22730 -0.00015 0.00000 -0.03398 -0.03393 1.19336 D32 -1.60294 0.00009 0.00000 0.00829 0.00826 -1.59468 D33 3.10681 0.00018 0.00000 -0.00865 -0.00871 3.09810 D34 0.27658 0.00042 0.00000 0.03362 0.03348 0.31005 D35 -0.55107 -0.00069 0.00000 -0.07199 -0.07175 -0.62282 D36 2.90188 -0.00045 0.00000 -0.02971 -0.02956 2.87232 D37 -1.22889 0.00008 0.00000 0.03489 0.03485 -1.19404 D38 -3.10769 -0.00025 0.00000 0.00864 0.00872 -3.09898 D39 0.54862 0.00080 0.00000 0.07418 0.07393 0.62255 D40 1.60133 -0.00016 0.00000 -0.00744 -0.00740 1.59393 D41 -0.27747 -0.00049 0.00000 -0.03368 -0.03353 -0.31101 D42 -2.90434 0.00056 0.00000 0.03185 0.03168 -2.87267 Item Value Threshold Converged? Maximum Force 0.003723 0.000450 NO RMS Force 0.000830 0.000300 NO Maximum Displacement 0.072653 0.001800 NO RMS Displacement 0.019824 0.001200 NO Predicted change in Energy=-8.708652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977372 1.206944 -0.234440 2 1 0 -1.285955 2.128289 0.227385 3 1 0 -0.843295 1.277710 -1.297547 4 6 0 -1.402500 0.001465 0.308243 5 6 0 -0.980506 -1.205268 -0.234257 6 1 0 -1.773995 0.001815 1.317834 7 1 0 -1.290979 -2.125554 0.228357 8 1 0 -0.846767 -1.276747 -1.297376 9 6 0 0.978178 -1.207096 0.234238 10 1 0 1.286934 -2.127956 -0.228382 11 1 0 0.844347 -1.278339 1.297360 12 6 0 1.402400 -0.001148 -0.308271 13 6 0 0.979515 1.205118 0.234408 14 1 0 1.773892 -0.001474 -1.317863 15 1 0 1.289816 2.125892 -0.227409 16 1 0 0.845564 1.276116 1.297514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075818 0.000000 3 H 1.073862 1.801347 0.000000 4 C 1.388675 2.131550 2.126046 0.000000 5 C 2.412214 3.379203 2.704550 1.388736 0.000000 6 H 2.120495 2.439089 3.055213 1.075771 2.120297 7 H 3.379064 4.253846 3.756462 2.131438 1.075793 8 H 2.704739 3.756602 2.554460 2.126188 1.073879 9 C 3.141882 4.031270 3.440696 2.670904 2.013935 10 H 4.030965 4.994308 4.156868 3.472097 2.447994 11 H 3.441177 4.157902 4.014357 2.768496 2.383543 12 C 2.669878 3.471121 2.767181 2.871856 2.670884 13 C 2.012269 2.446354 2.382182 2.669874 3.141861 14 H 3.194296 4.035634 2.913141 3.568430 3.195313 15 H 2.446356 2.615615 2.532740 3.471121 4.031257 16 H 2.382176 2.532735 3.096221 2.767162 3.440657 6 7 8 9 10 6 H 0.000000 7 H 2.438434 0.000000 8 H 3.055126 1.801571 0.000000 9 C 3.195326 2.447994 2.383509 0.000000 10 H 4.036830 2.618063 2.533769 1.075793 0.000000 11 H 2.914606 2.533803 3.097180 1.073878 1.801561 12 C 3.568433 3.472082 2.768435 1.388737 2.131437 13 C 3.194303 4.030950 3.441122 2.412215 3.379063 14 H 4.419775 4.036823 2.914549 2.120307 2.438447 15 H 4.035643 4.994298 4.157856 3.379207 4.253849 16 H 2.913134 4.156834 4.014293 2.704530 3.756444 11 12 13 14 15 11 H 0.000000 12 C 2.126191 0.000000 13 C 2.704755 1.388673 0.000000 14 H 3.055131 1.075770 2.120482 0.000000 15 H 3.756614 2.131552 1.075818 2.439078 0.000000 16 H 2.554456 2.126033 1.073861 3.055196 1.801351 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 -0.972901 -1.205924 0.257008 2 1 0 -1.293057 -2.126942 -0.197535 3 1 0 -0.814326 -1.276839 1.316727 4 6 0 -1.409214 0.000004 -0.275710 5 6 0 -0.973511 1.206289 0.256855 6 1 0 -1.803979 0.000050 -1.276432 7 1 0 -1.293645 2.126903 -0.198464 8 1 0 -0.815125 1.277621 1.316592 9 6 0 0.973805 1.206068 -0.256852 10 1 0 1.294151 2.126601 0.198481 11 1 0 0.815476 1.277459 -1.316593 12 6 0 1.409206 -0.000327 0.275713 13 6 0 0.972610 -1.206146 -0.257012 14 1 0 1.803969 -0.000398 1.276434 15 1 0 1.292553 -2.127247 0.197514 16 1 0 0.814013 -1.276996 -1.316731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925411 4.0584223 2.4802729 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0623125792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\chairTSguessv2cont.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000005 -0.004301 0.000342 Ang= -0.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619284491 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0016 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 0.000466225 0.000188791 -0.000612827 2 1 -0.000548181 -0.000116573 0.000013681 3 1 -0.000473403 0.000177767 -0.000370418 4 6 -0.001567074 -0.000300362 0.000793376 5 6 0.000191824 0.000125511 -0.000515904 6 1 0.000042961 0.000027176 0.000139566 7 1 -0.000504936 0.000086337 0.000001053 8 1 -0.000403757 -0.000187564 -0.000328589 9 6 -0.000190237 0.000126600 0.000514053 10 1 0.000505133 0.000085584 -0.000002116 11 1 0.000400387 -0.000186652 0.000329448 12 6 0.001569201 -0.000301754 -0.000794218 13 6 -0.000466448 0.000189705 0.000615542 14 1 -0.000043131 0.000024578 -0.000140509 15 1 0.000547696 -0.000118129 -0.000013550 16 1 0.000473737 0.000178984 0.000371410 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569201 RMS 0.000475450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001482954 RMS 0.000328387 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.04943 0.00832 0.01444 0.01967 0.02401 Eigenvalues --- 0.02484 0.03553 0.04527 0.06023 0.06161 Eigenvalues --- 0.06218 0.06401 0.07044 0.07096 0.07285 Eigenvalues --- 0.07744 0.08008 0.08016 0.08449 0.08553 Eigenvalues --- 0.09243 0.09590 0.11507 0.14509 0.14759 Eigenvalues --- 0.15118 0.16981 0.22075 0.36483 0.36484 Eigenvalues --- 0.36697 0.36698 0.36699 0.36702 0.36867 Eigenvalues --- 0.36869 0.36871 0.36877 0.44356 0.47934 Eigenvalues --- 0.48865 0.49001 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A12 1 -0.61898 0.61684 -0.11260 -0.11259 0.10917 A18 R3 R13 R5 R12 1 0.10910 -0.09065 -0.09064 0.08965 0.08965 RFO step: Lambda0=3.497411590D-07 Lambda=-8.27060455D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00492961 RMS(Int)= 0.00000459 Iteration 2 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R2 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 R3 2.62422 0.00066 0.00000 0.00066 0.00066 2.62488 R4 3.80264 0.00144 0.00000 0.01779 0.01779 3.82043 R5 2.62433 0.00037 0.00000 0.00059 0.00059 2.62492 R6 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R7 2.03295 0.00007 0.00000 0.00011 0.00011 2.03307 R8 2.02934 0.00029 0.00000 0.00072 0.00072 2.03006 R9 3.80579 0.00148 0.00000 0.01381 0.01381 3.81960 R10 2.03295 0.00007 0.00000 0.00011 0.00011 2.03307 R11 2.02934 0.00029 0.00000 0.00073 0.00073 2.03006 R12 2.62433 0.00036 0.00000 0.00058 0.00058 2.62491 R13 2.62421 0.00066 0.00000 0.00067 0.00067 2.62488 R14 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R15 2.03300 0.00006 0.00000 0.00008 0.00008 2.03308 R16 2.02930 0.00032 0.00000 0.00079 0.00079 2.03009 A1 1.98707 -0.00003 0.00000 -0.00066 -0.00067 1.98640 A2 2.08044 -0.00037 0.00000 -0.00343 -0.00343 2.07700 A3 1.75148 0.00030 0.00000 0.00311 0.00312 1.75459 A4 2.07408 0.00006 0.00000 0.00079 0.00078 2.07486 A5 1.68032 0.00026 0.00000 0.00288 0.00288 1.68320 A6 1.77815 0.00009 0.00000 0.00020 0.00020 1.77836 A7 2.10438 -0.00037 0.00000 -0.00165 -0.00165 2.10273 A8 2.06257 0.00013 0.00000 0.00032 0.00032 2.06288 A9 2.06216 0.00019 0.00000 0.00065 0.00065 2.06281 A10 2.08020 -0.00037 0.00000 -0.00326 -0.00326 2.07694 A11 2.07420 0.00009 0.00000 0.00076 0.00076 2.07496 A12 1.77772 0.00012 0.00000 0.00083 0.00083 1.77855 A13 1.98746 -0.00004 0.00000 -0.00094 -0.00095 1.98651 A14 1.75165 0.00028 0.00000 0.00267 0.00267 1.75432 A15 1.68013 0.00019 0.00000 0.00289 0.00289 1.68302 A16 1.75165 0.00028 0.00000 0.00266 0.00267 1.75432 A17 1.68017 0.00018 0.00000 0.00287 0.00287 1.68303 A18 1.77770 0.00013 0.00000 0.00085 0.00085 1.77855 A19 1.98745 -0.00004 0.00000 -0.00093 -0.00094 1.98651 A20 2.08020 -0.00037 0.00000 -0.00326 -0.00326 2.07694 A21 2.07421 0.00009 0.00000 0.00076 0.00075 2.07496 A22 2.10439 -0.00037 0.00000 -0.00166 -0.00166 2.10273 A23 2.06218 0.00019 0.00000 0.00064 0.00063 2.06281 A24 2.06255 0.00014 0.00000 0.00034 0.00033 2.06289 A25 1.77816 0.00009 0.00000 0.00020 0.00020 1.77836 A26 1.75148 0.00030 0.00000 0.00312 0.00312 1.75460 A27 1.68031 0.00026 0.00000 0.00289 0.00288 1.68320 A28 2.08044 -0.00037 0.00000 -0.00344 -0.00344 2.07700 A29 2.07407 0.00006 0.00000 0.00080 0.00080 2.07486 A30 1.98708 -0.00003 0.00000 -0.00067 -0.00068 1.98640 D1 -3.09895 -0.00025 0.00000 -0.00190 -0.00190 -3.10085 D2 -0.31099 -0.00035 0.00000 -0.00391 -0.00391 -0.31490 D3 0.62257 0.00041 0.00000 0.00446 0.00445 0.62703 D4 -2.87266 0.00031 0.00000 0.00245 0.00245 -2.87021 D5 -1.19403 0.00002 0.00000 0.00060 0.00060 -1.19342 D6 1.59393 -0.00008 0.00000 -0.00140 -0.00140 1.59252 D7 3.10582 0.00005 0.00000 -0.00150 -0.00150 3.10432 D8 -1.02991 -0.00021 0.00000 -0.00399 -0.00400 -1.03390 D9 0.98939 -0.00012 0.00000 -0.00330 -0.00330 0.98609 D10 -1.15808 0.00015 0.00000 -0.00079 -0.00079 -1.15887 D11 0.98939 -0.00012 0.00000 -0.00329 -0.00329 0.98609 D12 3.00869 -0.00002 0.00000 -0.00260 -0.00259 3.00609 D13 0.95836 0.00031 0.00000 0.00099 0.00099 0.95935 D14 3.10583 0.00005 0.00000 -0.00151 -0.00151 3.10432 D15 -1.15806 0.00014 0.00000 -0.00081 -0.00081 -1.15887 D16 3.09811 0.00021 0.00000 0.00253 0.00252 3.10063 D17 -0.62279 -0.00039 0.00000 -0.00417 -0.00417 -0.62696 D18 1.19336 -0.00006 0.00000 0.00008 0.00008 1.19344 D19 0.31007 0.00032 0.00000 0.00460 0.00460 0.31467 D20 2.87236 -0.00028 0.00000 -0.00210 -0.00210 2.87027 D21 -1.59468 0.00005 0.00000 0.00215 0.00215 -1.59253 D22 -3.10450 -0.00008 0.00000 0.00043 0.00043 -3.10407 D23 1.15900 -0.00015 0.00000 0.00011 0.00011 1.15911 D24 -0.95741 -0.00033 0.00000 -0.00180 -0.00180 -0.95921 D25 1.03158 0.00017 0.00000 0.00268 0.00268 1.03426 D26 -0.98810 0.00010 0.00000 0.00235 0.00235 -0.98575 D27 -3.10451 -0.00008 0.00000 0.00044 0.00044 -3.10407 D28 -0.98811 0.00011 0.00000 0.00236 0.00236 -0.98575 D29 -3.00779 0.00004 0.00000 0.00203 0.00203 -3.00576 D30 1.15899 -0.00015 0.00000 0.00012 0.00012 1.15911 D31 1.19336 -0.00006 0.00000 0.00008 0.00008 1.19344 D32 -1.59468 0.00005 0.00000 0.00216 0.00216 -1.59252 D33 3.09810 0.00021 0.00000 0.00254 0.00253 3.10063 D34 0.31005 0.00032 0.00000 0.00462 0.00461 0.31467 D35 -0.62282 -0.00039 0.00000 -0.00415 -0.00415 -0.62697 D36 2.87232 -0.00028 0.00000 -0.00207 -0.00207 2.87026 D37 -1.19404 0.00002 0.00000 0.00062 0.00062 -1.19343 D38 -3.09898 -0.00025 0.00000 -0.00188 -0.00188 -3.10085 D39 0.62255 0.00041 0.00000 0.00448 0.00447 0.62702 D40 1.59393 -0.00008 0.00000 -0.00140 -0.00141 1.59252 D41 -0.31101 -0.00035 0.00000 -0.00390 -0.00390 -0.31490 D42 -2.87267 0.00031 0.00000 0.00245 0.00245 -2.87022 Item Value Threshold Converged? Maximum Force 0.001483 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.015468 0.001800 NO RMS Displacement 0.004930 0.001200 NO Predicted change in Energy=-4.120208D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981917 1.206738 -0.235656 2 1 0 -1.294140 2.126553 0.226875 3 1 0 -0.850747 1.278885 -1.299453 4 6 0 -1.407618 0.001313 0.307599 5 6 0 -0.983962 -1.204911 -0.235529 6 1 0 -1.778215 0.001647 1.317695 7 1 0 -1.297619 -2.124093 0.227270 8 1 0 -0.852824 -1.277475 -1.299285 9 6 0 0.981630 -1.206735 0.235501 10 1 0 1.293577 -2.126498 -0.227302 11 1 0 0.850371 -1.279058 1.299258 12 6 0 1.407526 -0.001301 -0.307626 13 6 0 0.984067 1.204912 0.235633 14 1 0 1.778120 -0.001657 -1.317724 15 1 0 1.298000 2.124145 -0.226896 16 1 0 0.853028 1.277300 1.299430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 H 1.074279 1.801337 0.000000 4 C 1.389027 2.129798 2.127183 0.000000 5 C 2.411649 3.377674 2.705350 1.389046 0.000000 6 H 2.121140 2.437098 3.056305 1.075936 2.121114 7 H 3.377632 4.250647 3.756439 2.129766 1.075853 8 H 2.705418 3.756505 2.556361 2.127245 1.074262 9 C 3.146801 4.036089 3.448478 2.678262 2.021244 10 H 4.035889 4.999100 4.164645 3.479965 2.456944 11 H 3.448539 4.164988 4.023702 2.778715 2.392875 12 C 2.678428 3.480295 2.778920 2.881587 2.678262 13 C 2.021684 2.457585 2.393429 2.678430 3.146804 14 H 3.201389 4.043989 2.924221 3.576397 3.201259 15 H 2.457587 2.631560 2.545969 3.480298 4.036092 16 H 2.393426 2.545964 3.107578 2.778919 3.448478 6 7 8 9 10 6 H 0.000000 7 H 2.436959 0.000000 8 H 3.056319 1.801381 0.000000 9 C 3.201262 2.456947 2.392863 0.000000 10 H 4.043751 2.630768 2.545000 1.075854 0.000000 11 H 2.924040 2.545015 3.106976 1.074262 1.801380 12 C 3.576398 3.479967 2.778703 1.389045 2.129765 13 C 3.201392 4.035893 3.448533 2.411648 3.377632 14 H 4.426394 4.043750 2.924024 2.121112 2.436955 15 H 4.043991 4.999103 4.164983 3.377672 4.250646 16 H 2.924220 4.164646 4.023695 2.705349 3.756439 11 12 13 14 15 11 H 0.000000 12 C 2.127243 0.000000 13 C 2.705417 1.389027 0.000000 14 H 3.056316 1.075936 2.121142 0.000000 15 H 3.756503 2.129797 1.075861 2.437100 0.000000 16 H 2.556359 2.127185 1.074279 3.056308 1.801338 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 -0.977699 -1.205831 0.256709 2 1 0 -1.300640 -2.125357 -0.198988 3 1 0 -0.823772 -1.278098 1.317444 4 6 0 -1.413858 -0.000013 -0.277300 5 6 0 -0.977513 1.205819 0.256575 6 1 0 -1.806070 -0.000004 -1.279201 7 1 0 -1.300189 2.125290 -0.199398 8 1 0 -0.823483 1.278263 1.317266 9 6 0 0.977507 1.205822 -0.256576 10 1 0 1.300177 2.125295 0.199398 11 1 0 0.823491 1.278265 -1.317270 12 6 0 1.413856 -0.000006 0.277301 13 6 0 0.977706 -1.205827 -0.256709 14 1 0 1.806067 0.000008 1.279203 15 1 0 1.300652 -2.125350 0.198988 16 1 0 0.823775 -1.278095 -1.317444 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930451 4.0289104 2.4702890 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7346747532 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\chairTSguessv2cont.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000630 -0.000060 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619320408 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0017 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 0.000025646 0.000218731 -0.000139349 2 1 -0.000050824 0.000096384 0.000018309 3 1 0.000084730 -0.000022093 0.000033099 4 6 0.000319939 0.000032539 0.000260154 5 6 0.000102489 -0.000246858 -0.000133774 6 1 0.000038531 0.000003958 -0.000046962 7 1 -0.000077474 -0.000104297 -0.000000408 8 1 0.000045775 0.000021416 0.000016964 9 6 -0.000102199 -0.000248046 0.000134748 10 1 0.000077292 -0.000104322 0.000000389 11 1 -0.000046797 0.000021454 -0.000017173 12 6 -0.000319598 0.000033998 -0.000260361 13 6 -0.000025520 0.000217870 0.000139104 14 1 -0.000038613 0.000004537 0.000047117 15 1 0.000050913 0.000096760 -0.000018372 16 1 -0.000084290 -0.000022032 -0.000033486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319939 RMS 0.000124664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280284 RMS 0.000088311 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04960 0.00818 0.01459 0.01953 0.02395 Eigenvalues --- 0.02402 0.03558 0.04526 0.06035 0.06144 Eigenvalues --- 0.06180 0.06228 0.07042 0.07113 0.07295 Eigenvalues --- 0.07734 0.07998 0.08006 0.08354 0.08556 Eigenvalues --- 0.09252 0.10466 0.11522 0.14744 0.15105 Eigenvalues --- 0.15459 0.16975 0.22075 0.36484 0.36495 Eigenvalues --- 0.36697 0.36698 0.36699 0.36707 0.36867 Eigenvalues --- 0.36869 0.36874 0.36898 0.44388 0.47950 Eigenvalues --- 0.48865 0.48893 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A12 1 -0.61836 0.61718 -0.11378 -0.11378 0.10765 A18 R12 R5 R3 R13 1 0.10759 0.09119 0.09118 -0.08923 -0.08922 RFO step: Lambda0=9.279196068D-09 Lambda=-4.10203141D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00085286 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R2 2.03009 -0.00002 0.00000 -0.00005 -0.00005 2.03004 R3 2.62488 0.00024 0.00000 0.00052 0.00052 2.62540 R4 3.82043 -0.00025 0.00000 -0.00185 -0.00185 3.81857 R5 2.62492 0.00028 0.00000 0.00046 0.00046 2.62538 R6 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R7 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R8 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R9 3.81960 -0.00023 0.00000 -0.00093 -0.00093 3.81867 R10 2.03307 0.00011 0.00000 0.00028 0.00028 2.03335 R11 2.03006 -0.00001 0.00000 -0.00003 -0.00003 2.03003 R12 2.62491 0.00028 0.00000 0.00046 0.00046 2.62538 R13 2.62488 0.00023 0.00000 0.00052 0.00052 2.62540 R14 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R15 2.03308 0.00011 0.00000 0.00027 0.00027 2.03335 R16 2.03009 -0.00002 0.00000 -0.00006 -0.00006 2.03004 A1 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 A2 2.07700 0.00006 0.00000 0.00005 0.00005 2.07705 A3 1.75459 0.00001 0.00000 0.00042 0.00042 1.75501 A4 2.07486 -0.00002 0.00000 0.00017 0.00017 2.07503 A5 1.68320 0.00001 0.00000 -0.00007 -0.00007 1.68313 A6 1.77836 -0.00007 0.00000 -0.00078 -0.00078 1.77758 A7 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A8 2.06288 -0.00005 0.00000 -0.00026 -0.00026 2.06262 A9 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A10 2.07694 0.00006 0.00000 0.00015 0.00015 2.07709 A11 2.07496 -0.00003 0.00000 0.00005 0.00005 2.07501 A12 1.77855 -0.00008 0.00000 -0.00104 -0.00104 1.77751 A13 1.98651 -0.00001 0.00000 -0.00005 -0.00005 1.98646 A14 1.75432 0.00003 0.00000 0.00067 0.00067 1.75499 A15 1.68302 0.00004 0.00000 0.00014 0.00014 1.68316 A16 1.75432 0.00003 0.00000 0.00067 0.00067 1.75499 A17 1.68303 0.00003 0.00000 0.00013 0.00013 1.68317 A18 1.77855 -0.00008 0.00000 -0.00104 -0.00104 1.77751 A19 1.98651 -0.00001 0.00000 -0.00005 -0.00005 1.98646 A20 2.07694 0.00006 0.00000 0.00015 0.00015 2.07709 A21 2.07496 -0.00003 0.00000 0.00006 0.00006 2.07501 A22 2.10273 0.00013 0.00000 0.00090 0.00090 2.10363 A23 2.06281 -0.00004 0.00000 -0.00022 -0.00022 2.06259 A24 2.06289 -0.00005 0.00000 -0.00027 -0.00027 2.06262 A25 1.77836 -0.00007 0.00000 -0.00078 -0.00078 1.77758 A26 1.75460 0.00001 0.00000 0.00042 0.00042 1.75501 A27 1.68320 0.00001 0.00000 -0.00006 -0.00006 1.68313 A28 2.07700 0.00006 0.00000 0.00005 0.00005 2.07705 A29 2.07486 -0.00002 0.00000 0.00017 0.00017 2.07503 A30 1.98640 0.00000 0.00000 0.00004 0.00004 1.98644 D1 -3.10085 -0.00008 0.00000 -0.00135 -0.00135 -3.10220 D2 -0.31490 0.00002 0.00000 -0.00013 -0.00013 -0.31503 D3 0.62703 -0.00014 0.00000 -0.00184 -0.00184 0.62519 D4 -2.87021 -0.00004 0.00000 -0.00061 -0.00061 -2.87082 D5 -1.19342 -0.00009 0.00000 -0.00133 -0.00133 -1.19476 D6 1.59252 0.00001 0.00000 -0.00011 -0.00011 1.59241 D7 3.10432 -0.00004 0.00000 -0.00051 -0.00051 3.10380 D8 -1.03390 0.00000 0.00000 -0.00059 -0.00059 -1.03449 D9 0.98609 0.00000 0.00000 -0.00047 -0.00047 0.98562 D10 -1.15887 -0.00004 0.00000 -0.00040 -0.00040 -1.15927 D11 0.98609 0.00000 0.00000 -0.00047 -0.00047 0.98562 D12 3.00609 0.00000 0.00000 -0.00036 -0.00036 3.00574 D13 0.95935 -0.00008 0.00000 -0.00044 -0.00044 0.95891 D14 3.10432 -0.00004 0.00000 -0.00051 -0.00051 3.10380 D15 -1.15887 -0.00004 0.00000 -0.00040 -0.00040 -1.15927 D16 3.10063 0.00010 0.00000 0.00161 0.00161 3.10224 D17 -0.62696 0.00012 0.00000 0.00188 0.00188 -0.62508 D18 1.19344 0.00009 0.00000 0.00142 0.00142 1.19486 D19 0.31467 0.00000 0.00000 0.00039 0.00039 0.31506 D20 2.87027 0.00002 0.00000 0.00066 0.00066 2.87093 D21 -1.59253 0.00000 0.00000 0.00020 0.00020 -1.59232 D22 -3.10407 0.00004 0.00000 0.00001 0.00002 -3.10405 D23 1.15911 0.00004 0.00000 -0.00012 -0.00012 1.15899 D24 -0.95921 0.00008 0.00000 0.00005 0.00006 -0.95916 D25 1.03426 0.00000 0.00000 -0.00002 -0.00002 1.03423 D26 -0.98575 -0.00001 0.00000 -0.00016 -0.00016 -0.98591 D27 -3.10407 0.00004 0.00000 0.00002 0.00002 -3.10405 D28 -0.98575 -0.00001 0.00000 -0.00016 -0.00016 -0.98591 D29 -3.00576 -0.00001 0.00000 -0.00029 -0.00029 -3.00605 D30 1.15911 0.00004 0.00000 -0.00012 -0.00012 1.15899 D31 1.19344 0.00009 0.00000 0.00142 0.00142 1.19486 D32 -1.59252 0.00000 0.00000 0.00020 0.00020 -1.59232 D33 3.10063 0.00010 0.00000 0.00160 0.00161 3.10224 D34 0.31467 0.00000 0.00000 0.00039 0.00039 0.31506 D35 -0.62697 0.00012 0.00000 0.00189 0.00189 -0.62508 D36 2.87026 0.00002 0.00000 0.00068 0.00068 2.87093 D37 -1.19343 -0.00009 0.00000 -0.00133 -0.00133 -1.19476 D38 -3.10085 -0.00008 0.00000 -0.00135 -0.00135 -3.10220 D39 0.62702 -0.00014 0.00000 -0.00183 -0.00183 0.62519 D40 1.59252 0.00001 0.00000 -0.00011 -0.00011 1.59241 D41 -0.31490 0.00002 0.00000 -0.00013 -0.00013 -0.31503 D42 -2.87022 -0.00004 0.00000 -0.00061 -0.00061 -2.87082 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.003372 0.001800 NO RMS Displacement 0.000853 0.001200 YES Predicted change in Energy=-2.047356D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981402 1.207262 -0.235695 2 1 0 -1.294226 2.126972 0.226964 3 1 0 -0.850003 1.279597 -1.299422 4 6 0 -1.406207 0.001261 0.307687 5 6 0 -0.983640 -1.205454 -0.235819 6 1 0 -1.776431 0.001534 1.317841 7 1 0 -1.298173 -2.124654 0.226696 8 1 0 -0.852277 -1.277864 -1.299541 9 6 0 0.981309 -1.207280 0.235791 10 1 0 1.294132 -2.127062 -0.226726 11 1 0 0.849815 -1.279447 1.299513 12 6 0 1.406117 -0.001350 -0.307713 13 6 0 0.983553 1.205437 0.235672 14 1 0 1.776338 -0.001763 -1.317868 15 1 0 1.298085 2.124565 -0.226987 16 1 0 0.852288 1.278014 1.299399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074250 1.801454 0.000000 4 C 1.389302 2.130188 2.127512 0.000000 5 C 2.412717 3.378713 2.706398 1.389289 0.000000 6 H 2.121162 2.437216 3.056433 1.075861 2.121132 7 H 3.378730 4.251628 3.757501 2.130199 1.076002 8 H 2.706342 3.757452 2.557462 2.127482 1.074245 9 C 3.147148 4.036752 3.448932 2.676933 2.020752 10 H 4.036811 5.000223 4.165730 3.479538 2.457170 11 H 3.448760 4.165449 4.023997 2.777332 2.392546 12 C 2.676971 3.479581 2.777479 2.878870 2.676934 13 C 2.020703 2.457149 2.392476 2.676972 3.147149 14 H 3.199683 4.043066 2.922309 3.573658 3.199559 15 H 2.457149 2.631758 2.545264 3.479582 4.036753 16 H 2.392475 2.545264 3.106713 2.777479 3.448933 6 7 8 9 10 6 H 0.000000 7 H 2.437213 0.000000 8 H 3.056404 1.801465 0.000000 9 C 3.199561 2.457172 2.392543 0.000000 10 H 4.042890 2.631661 2.545416 1.076002 0.000000 11 H 2.922057 2.545420 3.106800 1.074246 1.801464 12 C 3.573660 3.479540 2.777329 1.389290 2.130200 13 C 3.199685 4.036813 3.448758 2.412717 3.378730 14 H 4.423703 4.042890 2.922052 2.121132 2.437213 15 H 4.043069 5.000225 4.165448 3.378713 4.251629 16 H 2.922311 4.165732 4.023995 2.706398 3.757502 11 12 13 14 15 11 H 0.000000 12 C 2.127483 0.000000 13 C 2.706343 1.389302 0.000000 14 H 3.056405 1.075861 2.121161 0.000000 15 H 3.757453 2.130188 1.076002 2.437216 0.000000 16 H 2.557462 2.127512 1.074250 3.056433 1.801454 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 -0.977212 -1.206372 0.256628 2 1 0 -1.300703 -2.125793 -0.199221 3 1 0 -0.823174 -1.278827 1.317305 4 6 0 -1.412418 0.000021 -0.277576 5 6 0 -0.977215 1.206345 0.256750 6 1 0 -1.804147 0.000090 -1.279587 7 1 0 -1.300711 2.125835 -0.198956 8 1 0 -0.823081 1.278634 1.317419 9 6 0 0.977206 1.206353 -0.256750 10 1 0 1.300693 2.125845 0.198957 11 1 0 0.823074 1.278641 -1.317420 12 6 0 1.412418 0.000031 0.277576 13 6 0 0.977221 -1.206365 -0.256628 14 1 0 1.804145 0.000103 1.279588 15 1 0 1.300719 -2.125783 0.199221 16 1 0 0.823184 -1.278821 -1.317305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895974 4.0334767 2.4711680 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7452129890 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\chairTSguessv2cont.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000058 -0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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(RHF) = -231.619322327 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0017 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 0.000039371 -0.000046076 0.000007582 2 1 -0.000018681 -0.000014729 -0.000004372 3 1 0.000005370 -0.000026851 0.000006398 4 6 -0.000021006 -0.000004874 0.000017902 5 6 0.000027765 0.000051891 0.000010907 6 1 0.000004830 0.000002503 0.000000565 7 1 -0.000018758 0.000015960 -0.000003615 8 1 0.000008994 0.000022257 0.000004424 9 6 -0.000027528 0.000051856 -0.000010807 10 1 0.000018891 0.000016040 0.000003639 11 1 -0.000009122 0.000022304 -0.000004554 12 6 0.000020905 -0.000005066 -0.000017958 13 6 -0.000039571 -0.000046155 -0.000007606 14 1 -0.000004751 0.000002486 -0.000000537 15 1 0.000018629 -0.000014723 0.000004384 16 1 -0.000005338 -0.000026824 -0.000006351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051891 RMS 0.000021140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072707 RMS 0.000020437 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04973 0.00754 0.01182 0.02098 0.02402 Eigenvalues --- 0.02495 0.03557 0.04529 0.05217 0.06037 Eigenvalues --- 0.06167 0.06230 0.07046 0.07108 0.07322 Eigenvalues --- 0.07737 0.07992 0.08000 0.08343 0.08554 Eigenvalues --- 0.09248 0.10274 0.11517 0.14752 0.15111 Eigenvalues --- 0.16374 0.16975 0.22075 0.36484 0.36492 Eigenvalues --- 0.36697 0.36698 0.36699 0.36757 0.36867 Eigenvalues --- 0.36869 0.36873 0.36893 0.44378 0.47949 Eigenvalues --- 0.48865 0.49752 Eigenvectors required to have negative eigenvalues: R9 R4 A25 A6 A12 1 0.61890 -0.61707 0.11251 0.11250 -0.10927 A18 R12 R5 R3 R13 1 -0.10921 -0.09230 -0.09229 0.08823 0.08822 RFO step: Lambda0=1.193164522D-09 Lambda=-3.39787153D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041574 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R2 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R3 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R4 3.81857 -0.00002 0.00000 -0.00027 -0.00027 3.81831 R5 2.62538 -0.00007 0.00000 -0.00015 -0.00015 2.62523 R6 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R7 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R8 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R9 3.81867 -0.00002 0.00000 -0.00052 -0.00052 3.81815 R10 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R12 2.62538 -0.00007 0.00000 -0.00015 -0.00015 2.62523 R13 2.62540 -0.00007 0.00000 -0.00017 -0.00017 2.62523 R14 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R15 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R16 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 A1 1.98644 0.00001 0.00000 0.00015 0.00015 1.98658 A2 2.07705 -0.00003 0.00000 -0.00012 -0.00012 2.07693 A3 1.75501 0.00002 0.00000 0.00029 0.00029 1.75531 A4 2.07503 0.00001 0.00000 -0.00013 -0.00013 2.07490 A5 1.68313 -0.00001 0.00000 -0.00009 -0.00009 1.68304 A6 1.77758 0.00001 0.00000 0.00000 0.00000 1.77758 A7 2.10363 -0.00003 0.00000 -0.00052 -0.00052 2.10311 A8 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A9 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A10 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07702 A11 2.07501 0.00001 0.00000 -0.00017 -0.00017 2.07484 A12 1.77751 0.00001 0.00000 -0.00003 -0.00003 1.77748 A13 1.98646 0.00001 0.00000 0.00012 0.00012 1.98658 A14 1.75499 0.00002 0.00000 0.00030 0.00030 1.75529 A15 1.68316 -0.00001 0.00000 -0.00005 -0.00005 1.68312 A16 1.75499 0.00002 0.00000 0.00031 0.00031 1.75529 A17 1.68317 -0.00001 0.00000 -0.00005 -0.00005 1.68312 A18 1.77751 0.00001 0.00000 -0.00003 -0.00003 1.77748 A19 1.98646 0.00001 0.00000 0.00012 0.00012 1.98658 A20 2.07709 -0.00003 0.00000 -0.00007 -0.00007 2.07702 A21 2.07501 0.00001 0.00000 -0.00017 -0.00017 2.07484 A22 2.10363 -0.00004 0.00000 -0.00052 -0.00052 2.10311 A23 2.06259 0.00002 0.00000 0.00028 0.00028 2.06287 A24 2.06262 0.00001 0.00000 0.00025 0.00025 2.06287 A25 1.77758 0.00001 0.00000 0.00000 0.00000 1.77758 A26 1.75501 0.00002 0.00000 0.00029 0.00029 1.75531 A27 1.68313 -0.00001 0.00000 -0.00009 -0.00009 1.68304 A28 2.07705 -0.00003 0.00000 -0.00012 -0.00012 2.07693 A29 2.07503 0.00001 0.00000 -0.00014 -0.00014 2.07490 A30 1.98644 0.00001 0.00000 0.00015 0.00015 1.98658 D1 -3.10220 -0.00001 0.00000 -0.00049 -0.00049 -3.10269 D2 -0.31503 -0.00001 0.00000 -0.00038 -0.00038 -0.31541 D3 0.62519 0.00000 0.00000 -0.00034 -0.00034 0.62485 D4 -2.87082 0.00000 0.00000 -0.00023 -0.00023 -2.87105 D5 -1.19476 0.00001 0.00000 -0.00019 -0.00019 -1.19494 D6 1.59241 0.00001 0.00000 -0.00007 -0.00007 1.59234 D7 3.10380 0.00001 0.00000 0.00041 0.00041 3.10421 D8 -1.03449 -0.00001 0.00000 0.00039 0.00039 -1.03411 D9 0.98562 0.00001 0.00000 0.00058 0.00058 0.98620 D10 -1.15927 0.00002 0.00000 0.00060 0.00060 -1.15867 D11 0.98562 0.00001 0.00000 0.00058 0.00058 0.98620 D12 3.00574 0.00002 0.00000 0.00077 0.00077 3.00651 D13 0.95891 0.00003 0.00000 0.00043 0.00043 0.95934 D14 3.10380 0.00001 0.00000 0.00041 0.00041 3.10421 D15 -1.15927 0.00002 0.00000 0.00060 0.00060 -1.15867 D16 3.10224 0.00001 0.00000 0.00067 0.00067 3.10290 D17 -0.62508 0.00000 0.00000 0.00048 0.00048 -0.62460 D18 1.19486 -0.00001 0.00000 0.00035 0.00035 1.19520 D19 0.31506 0.00001 0.00000 0.00056 0.00056 0.31562 D20 2.87093 0.00000 0.00000 0.00037 0.00037 2.87130 D21 -1.59232 -0.00001 0.00000 0.00024 0.00024 -1.59208 D22 -3.10405 -0.00001 0.00000 -0.00076 -0.00076 -3.10481 D23 1.15899 -0.00002 0.00000 -0.00094 -0.00094 1.15805 D24 -0.95916 -0.00003 0.00000 -0.00073 -0.00073 -0.95989 D25 1.03423 0.00001 0.00000 -0.00079 -0.00079 1.03345 D26 -0.98591 0.00000 0.00000 -0.00096 -0.00096 -0.98687 D27 -3.10405 -0.00001 0.00000 -0.00076 -0.00076 -3.10481 D28 -0.98591 0.00000 0.00000 -0.00096 -0.00096 -0.98687 D29 -3.00605 -0.00002 0.00000 -0.00114 -0.00114 -3.00719 D30 1.15899 -0.00002 0.00000 -0.00093 -0.00093 1.15805 D31 1.19486 -0.00001 0.00000 0.00034 0.00034 1.19520 D32 -1.59232 -0.00001 0.00000 0.00024 0.00024 -1.59208 D33 3.10224 0.00001 0.00000 0.00067 0.00067 3.10290 D34 0.31506 0.00001 0.00000 0.00056 0.00056 0.31562 D35 -0.62508 0.00000 0.00000 0.00048 0.00048 -0.62460 D36 2.87093 0.00000 0.00000 0.00037 0.00037 2.87130 D37 -1.19476 0.00001 0.00000 -0.00019 -0.00019 -1.19494 D38 -3.10220 -0.00001 0.00000 -0.00049 -0.00049 -3.10269 D39 0.62519 0.00000 0.00000 -0.00034 -0.00034 0.62485 D40 1.59241 0.00001 0.00000 -0.00007 -0.00007 1.59234 D41 -0.31503 -0.00001 0.00000 -0.00038 -0.00038 -0.31541 D42 -2.87082 0.00000 0.00000 -0.00023 -0.00023 -2.87105 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001633 0.001800 YES RMS Displacement 0.000416 0.001200 YES Predicted change in Energy=-1.693033D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = -0.0001 ! ! R4 R(1,13) 2.0207 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3893 -DE/DX = -0.0001 ! ! R6 R(4,6) 1.0759 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0208 -DE/DX = 0.0 ! ! R10 R(9,10) 1.076 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.3893 -DE/DX = -0.0001 ! ! R14 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R15 R(13,15) 1.076 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8144 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0062 -DE/DX = 0.0 ! ! A3 A(2,1,13) 100.5549 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8907 -DE/DX = 0.0 ! ! A5 A(3,1,13) 96.4365 -DE/DX = 0.0 ! ! A6 A(4,1,13) 101.8478 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.5288 -DE/DX = 0.0 ! ! A8 A(1,4,6) 118.1793 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1776 -DE/DX = 0.0 ! ! A10 A(4,5,7) 119.0084 -DE/DX = 0.0 ! ! A11 A(4,5,8) 118.8894 -DE/DX = 0.0 ! ! A12 A(4,5,9) 101.8438 -DE/DX = 0.0 ! ! A13 A(7,5,8) 113.8158 -DE/DX = 0.0 ! ! A14 A(7,5,9) 100.5535 -DE/DX = 0.0 ! ! A15 A(8,5,9) 96.4381 -DE/DX = 0.0 ! ! A16 A(5,9,10) 100.5534 -DE/DX = 0.0 ! ! A17 A(5,9,11) 96.4383 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.8438 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8158 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.0084 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.8894 -DE/DX = 0.0 ! ! A22 A(9,12,13) 120.5288 -DE/DX = 0.0 ! ! A23 A(9,12,14) 118.1776 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1793 -DE/DX = 0.0 ! ! A25 A(1,13,12) 101.8478 -DE/DX = 0.0 ! ! A26 A(1,13,15) 100.5549 -DE/DX = 0.0 ! ! A27 A(1,13,16) 96.4365 -DE/DX = 0.0 ! ! A28 A(12,13,15) 119.0062 -DE/DX = 0.0 ! ! A29 A(12,13,16) 118.8907 -DE/DX = 0.0 ! ! A30 A(15,13,16) 113.8144 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.743 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -18.0499 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 35.8209 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.4859 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) -68.4546 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) 91.2385 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) 177.8348 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) -59.2719 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) 56.4721 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) -66.4213 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) 56.472 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) 172.216 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) 54.9414 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) 177.8347 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) -66.4213 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 177.7451 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) -35.8143 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) 68.4602 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) 18.0516 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) 164.4922 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) -91.2333 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) -177.8492 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) 66.4052 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) -54.9556 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) 59.2572 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) -56.4884 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) -177.8492 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) -56.4884 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) -172.234 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) 66.4052 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) 68.4603 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) -91.2331 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 177.745 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 18.0516 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) -35.8144 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 164.4922 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) -68.4546 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) -177.743 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) 35.8209 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) 91.2384 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) -18.05 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) -164.4861 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981402 1.207262 -0.235695 2 1 0 -1.294226 2.126972 0.226964 3 1 0 -0.850003 1.279597 -1.299422 4 6 0 -1.406207 0.001261 0.307687 5 6 0 -0.983640 -1.205454 -0.235819 6 1 0 -1.776431 0.001534 1.317841 7 1 0 -1.298173 -2.124654 0.226696 8 1 0 -0.852277 -1.277864 -1.299541 9 6 0 0.981309 -1.207280 0.235791 10 1 0 1.294132 -2.127062 -0.226726 11 1 0 0.849815 -1.279447 1.299513 12 6 0 1.406117 -0.001350 -0.307713 13 6 0 0.983553 1.205437 0.235672 14 1 0 1.776338 -0.001763 -1.317868 15 1 0 1.298085 2.124565 -0.226987 16 1 0 0.852288 1.278014 1.299399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 H 1.074250 1.801454 0.000000 4 C 1.389302 2.130188 2.127512 0.000000 5 C 2.412717 3.378713 2.706398 1.389289 0.000000 6 H 2.121162 2.437216 3.056433 1.075861 2.121132 7 H 3.378730 4.251628 3.757501 2.130199 1.076002 8 H 2.706342 3.757452 2.557462 2.127482 1.074245 9 C 3.147148 4.036752 3.448932 2.676933 2.020752 10 H 4.036811 5.000223 4.165730 3.479538 2.457170 11 H 3.448760 4.165449 4.023997 2.777332 2.392546 12 C 2.676971 3.479581 2.777479 2.878870 2.676934 13 C 2.020703 2.457149 2.392476 2.676972 3.147149 14 H 3.199683 4.043066 2.922309 3.573658 3.199559 15 H 2.457149 2.631758 2.545264 3.479582 4.036753 16 H 2.392475 2.545264 3.106713 2.777479 3.448933 6 7 8 9 10 6 H 0.000000 7 H 2.437213 0.000000 8 H 3.056404 1.801465 0.000000 9 C 3.199561 2.457172 2.392543 0.000000 10 H 4.042890 2.631661 2.545416 1.076002 0.000000 11 H 2.922057 2.545420 3.106800 1.074246 1.801464 12 C 3.573660 3.479540 2.777329 1.389290 2.130200 13 C 3.199685 4.036813 3.448758 2.412717 3.378730 14 H 4.423703 4.042890 2.922052 2.121132 2.437213 15 H 4.043069 5.000225 4.165448 3.378713 4.251629 16 H 2.922311 4.165732 4.023995 2.706398 3.757502 11 12 13 14 15 11 H 0.000000 12 C 2.127483 0.000000 13 C 2.706343 1.389302 0.000000 14 H 3.056405 1.075861 2.121161 0.000000 15 H 3.757453 2.130188 1.076002 2.437216 0.000000 16 H 2.557462 2.127512 1.074250 3.056433 1.801454 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 -0.977212 -1.206372 0.256628 2 1 0 -1.300703 -2.125793 -0.199221 3 1 0 -0.823174 -1.278827 1.317305 4 6 0 -1.412418 0.000021 -0.277576 5 6 0 -0.977215 1.206345 0.256750 6 1 0 -1.804147 0.000090 -1.279587 7 1 0 -1.300711 2.125835 -0.198956 8 1 0 -0.823081 1.278634 1.317419 9 6 0 0.977206 1.206353 -0.256750 10 1 0 1.300693 2.125845 0.198957 11 1 0 0.823074 1.278641 -1.317420 12 6 0 1.412418 0.000031 0.277576 13 6 0 0.977221 -1.206365 -0.256628 14 1 0 1.804145 0.000103 1.279588 15 1 0 1.300719 -2.125783 0.199221 16 1 0 0.823184 -1.278821 -1.317305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895974 4.0334767 2.4711680 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.17064 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03222 -0.95522 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33705 -0.28107 Alpha virt. eigenvalues -- 0.14419 0.20667 0.27998 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34107 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09163 1.12137 1.14687 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40630 1.41957 1.43375 Alpha virt. eigenvalues -- 1.45971 1.48825 1.61273 1.62751 1.67665 Alpha virt. eigenvalues -- 1.77720 1.95817 2.00059 2.28256 2.30776 Alpha virt. eigenvalues -- 2.75351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372929 0.387630 0.397061 0.438472 -0.112722 -0.042395 2 H 0.387630 0.471789 -0.024087 -0.044487 0.003382 -0.002380 3 H 0.397061 -0.024087 0.474374 -0.049696 0.000558 0.002274 4 C 0.438472 -0.044487 -0.049696 5.303583 0.438492 0.407693 5 C -0.112722 0.003382 0.000558 0.438492 5.372936 -0.042400 6 H -0.042395 -0.002380 0.002274 0.407693 -0.042400 0.468773 7 H 0.003382 -0.000062 -0.000042 -0.044484 0.387631 -0.002379 8 H 0.000558 -0.000042 0.001850 -0.049701 0.397063 0.002274 9 C -0.018448 0.000187 0.000460 -0.055775 0.093322 0.000218 10 H 0.000187 0.000000 -0.000011 0.001084 -0.010547 -0.000016 11 H 0.000460 -0.000011 -0.000005 -0.006377 -0.020976 0.000397 12 C -0.055772 0.001084 -0.006375 -0.052701 -0.055775 0.000010 13 C 0.093356 -0.010549 -0.020981 -0.055772 -0.018447 0.000219 14 H 0.000219 -0.000016 0.000397 0.000010 0.000218 0.000004 15 H -0.010549 -0.000291 -0.000563 0.001084 0.000187 -0.000016 16 H -0.020981 -0.000563 0.000958 -0.006375 0.000460 0.000397 7 8 9 10 11 12 1 C 0.003382 0.000558 -0.018448 0.000187 0.000460 -0.055772 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001084 3 H -0.000042 0.001850 0.000460 -0.000011 -0.000005 -0.006375 4 C -0.044484 -0.049701 -0.055775 0.001084 -0.006377 -0.052701 5 C 0.387631 0.397063 0.093322 -0.010547 -0.020976 -0.055775 6 H -0.002379 0.002274 0.000218 -0.000016 0.000397 0.000010 7 H 0.471777 -0.024085 -0.010547 -0.000291 -0.000563 0.001084 8 H -0.024085 0.474373 -0.020977 -0.000563 0.000957 -0.006377 9 C -0.010547 -0.020977 5.372936 0.387631 0.397063 0.438492 10 H -0.000291 -0.000563 0.387631 0.471777 -0.024085 -0.044484 11 H -0.000563 0.000957 0.397063 -0.024085 0.474373 -0.049701 12 C 0.001084 -0.006377 0.438492 -0.044484 -0.049701 5.303583 13 C 0.000187 0.000460 -0.112722 0.003382 0.000558 0.438472 14 H -0.000016 0.000397 -0.042400 -0.002379 0.002274 0.407693 15 H 0.000000 -0.000011 0.003382 -0.000062 -0.000042 -0.044487 16 H -0.000011 -0.000005 0.000558 -0.000042 0.001850 -0.049696 13 14 15 16 1 C 0.093356 0.000219 -0.010549 -0.020981 2 H -0.010549 -0.000016 -0.000291 -0.000563 3 H -0.020981 0.000397 -0.000563 0.000958 4 C -0.055772 0.000010 0.001084 -0.006375 5 C -0.018447 0.000218 0.000187 0.000460 6 H 0.000219 0.000004 -0.000016 0.000397 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000460 0.000397 -0.000011 -0.000005 9 C -0.112722 -0.042400 0.003382 0.000558 10 H 0.003382 -0.002379 -0.000062 -0.000042 11 H 0.000558 0.002274 -0.000042 0.001850 12 C 0.438472 0.407693 -0.044487 -0.049696 13 C 5.372929 -0.042395 0.387630 0.397061 14 H -0.042395 0.468774 -0.002380 0.002274 15 H 0.387630 -0.002380 0.471789 -0.024086 16 H 0.397061 0.002274 -0.024086 0.474374 Mulliken charges: 1 1 C -0.433387 2 H 0.218415 3 H 0.223827 4 C -0.225049 5 C -0.433381 6 H 0.207328 7 H 0.218420 8 H 0.223826 9 C -0.433381 10 H 0.218420 11 H 0.223826 12 C -0.225049 13 C -0.433386 14 H 0.207327 15 H 0.218415 16 H 0.223827 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008856 4 C -0.017721 5 C 0.008866 9 C 0.008866 12 C -0.017721 13 C 0.008856 Electronic spatial extent (au): = 569.9655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3773 YY= -35.6387 ZZ= -36.8762 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4132 YY= 3.3253 ZZ= 2.0879 XY= 0.0000 XZ= 2.0243 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0012 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0004 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6969 YYYY= -308.3049 ZZZZ= -86.4889 XXXY= -0.0003 XXXZ= 13.2319 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 2.6496 ZZZY= 0.0000 XXYY= -111.5103 XXZZ= -73.4666 YYZZ= -68.8258 XXYZ= 0.0000 YYXZ= 4.0257 ZZXY= 0.0000 N-N= 2.317452129890D+02 E-N=-1.001830418855D+03 KE= 2.312257267691D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP62|FTS|RHF|3-21G|C6H10|DA1111|17-Mar-201 4|0||# opt=(ts,modredundant) hf/3-21g geom=connectivity||Title Card Re quired||0,1|C,-0.9814019518,1.2072615102,-0.2356954049|H,-1.2942258942 ,2.1269720443,0.2269644557|H,-0.8500025285,1.2795965102,-1.2994223327| C,-1.4062073852,0.0012611656,0.3076871506|C,-0.9836395172,-1.205454472 8,-0.235818934|H,-1.7764309681,0.0015336618,1.3178414085|H,-1.29817262 07,-2.1246544361,0.2266956968|H,-0.8522773171,-1.2778640452,-1.2995407 789|C,0.9813086207,-1.2072796131,0.2357911726|H,1.2941318695,-2.127061 733,-0.226726|H,0.8498151823,-1.279447387,1.2995134124|C,1.4061171072, -0.001349916,-0.3077130499|C,0.9835531615,1.2054365978,0.2356717518|H, 1.7763380295,-0.001763136,-1.3178682633|H,1.2980848444,2.1245650559,-0 .2269868928|H,0.8522877779,1.2780137335,1.299398678||Version=EM64W-G09 RevD.01|State=1-A|HF=-231.6193223|RMSD=2.008e-009|RMSF=2.114e-005|Dipo le=-0.0000008,-0.0000508,0.|Quadrupole=-4.086369,2.472309,1.61406,0.00 60958,-1.3844776,0.0012871|PG=C01 [X(C6H10)]||@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 2 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 20:20:28 2014.