Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4864. 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 07-Feb-2014 ****************************************** %chk=\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDchair_ts_D.c hk 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 -1.06295 -1.20907 0.25426 H -0.90059 -1.27476 1.31308 H -1.35891 -2.12901 -0.21519 C -1.07779 1.20692 0.25341 H -1.35743 2.12938 -0.22065 H -0.88981 1.2748 1.30725 C -1.4403 0.0032 -0.3049 H -1.80353 0.00083 -1.31772 C 1.07844 1.20641 -0.25322 H 0.88852 1.27452 -1.30667 H 1.35981 2.12862 0.22023 C 1.06196 -1.20971 -0.25415 H 1.35786 -2.12969 0.21531 H 0.89945 -1.27548 -1.31294 C 1.44054 0.00239 0.30466 H 1.80518 -0.00014 1.31697 Add virtual bond connecting atoms C9 and C4 Dist= 4.19D+00. Add virtual bond connecting atoms C12 and C1 Dist= 4.13D+00. The following ModRedundant input section has been read: B 1 12 D B 4 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 estimate D2E/DX2 ! ! R2 R(1,3) 1.0744 estimate D2E/DX2 ! ! R3 R(1,7) 1.3873 estimate D2E/DX2 ! ! R4 R(1,12) 2.1849 calc D2E/DXDY, step= 0.0026 ! ! R5 R(4,5) 1.0742 estimate D2E/DX2 ! ! R6 R(4,6) 1.0726 estimate D2E/DX2 ! ! R7 R(4,7) 1.3755 estimate D2E/DX2 ! ! R8 R(4,9) 2.215 calc D2E/DXDY, step= 0.0026 ! ! R9 R(7,8) 1.076 estimate D2E/DX2 ! ! R10 R(9,10) 1.0726 estimate D2E/DX2 ! ! R11 R(9,11) 1.0741 estimate D2E/DX2 ! ! R12 R(9,15) 1.3755 estimate D2E/DX2 ! ! R13 R(12,13) 1.0744 estimate D2E/DX2 ! ! R14 R(12,14) 1.0732 estimate D2E/DX2 ! ! R15 R(12,15) 1.3874 estimate D2E/DX2 ! ! R16 R(15,16) 1.076 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.8575 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.491 estimate D2E/DX2 ! ! A3 A(2,1,12) 94.7277 estimate D2E/DX2 ! ! A4 A(3,1,7) 119.8132 estimate D2E/DX2 ! ! A5 A(3,1,12) 99.5546 estimate D2E/DX2 ! ! A6 A(7,1,12) 99.8458 estimate D2E/DX2 ! ! A7 A(5,4,6) 115.1426 estimate D2E/DX2 ! ! A8 A(5,4,7) 120.2489 estimate D2E/DX2 ! ! A9 A(5,4,9) 98.7826 estimate D2E/DX2 ! ! A10 A(6,4,7) 120.0232 estimate D2E/DX2 ! ! A11 A(6,4,9) 93.1028 estimate D2E/DX2 ! ! A12 A(7,4,9) 99.4109 estimate D2E/DX2 ! ! A13 A(1,7,4) 121.9651 estimate D2E/DX2 ! ! A14 A(1,7,8) 117.988 estimate D2E/DX2 ! ! A15 A(4,7,8) 118.2265 estimate D2E/DX2 ! ! A16 A(4,9,10) 92.9953 estimate D2E/DX2 ! ! A17 A(4,9,11) 98.8579 estimate D2E/DX2 ! ! A18 A(4,9,15) 99.4217 estimate D2E/DX2 ! ! A19 A(10,9,11) 115.1358 estimate D2E/DX2 ! ! A20 A(10,9,15) 120.0354 estimate D2E/DX2 ! ! A21 A(11,9,15) 120.2514 estimate D2E/DX2 ! ! A22 A(1,12,13) 99.5798 estimate D2E/DX2 ! ! A23 A(1,12,14) 94.7215 estimate D2E/DX2 ! ! A24 A(1,12,15) 99.8694 estimate D2E/DX2 ! ! A25 A(13,12,14) 114.8547 estimate D2E/DX2 ! ! A26 A(13,12,15) 119.7985 estimate D2E/DX2 ! ! A27 A(14,12,15) 119.488 estimate D2E/DX2 ! ! A28 A(9,15,12) 121.9753 estimate D2E/DX2 ! ! A29 A(9,15,16) 118.2194 estimate D2E/DX2 ! ! A30 A(12,15,16) 117.9938 estimate D2E/DX2 ! ! D1 D(2,1,7,4) 28.7574 estimate D2E/DX2 ! ! D2 D(2,1,7,8) -166.8862 estimate D2E/DX2 ! ! D3 D(3,1,7,4) -179.5186 estimate D2E/DX2 ! ! D4 D(3,1,7,8) -15.1622 estimate D2E/DX2 ! ! D5 D(12,1,7,4) -72.4441 estimate D2E/DX2 ! ! D6 D(12,1,7,8) 91.9122 estimate D2E/DX2 ! ! D7 D(2,1,12,13) 56.7436 estimate D2E/DX2 ! ! D8 D(2,1,12,14) 172.9531 estimate D2E/DX2 ! ! D9 D(2,1,12,15) -66.0022 estimate D2E/DX2 ! ! D10 D(3,1,12,13) -59.4656 estimate D2E/DX2 ! ! D11 D(3,1,12,14) 56.7438 estimate D2E/DX2 ! ! D12 D(3,1,12,15) 177.7885 estimate D2E/DX2 ! ! D13 D(7,1,12,13) 177.7882 estimate D2E/DX2 ! ! D14 D(7,1,12,14) -66.0023 estimate D2E/DX2 ! ! D15 D(7,1,12,15) 55.0424 estimate D2E/DX2 ! ! D16 D(5,4,7,1) 177.9583 estimate D2E/DX2 ! ! D17 D(5,4,7,8) 13.6377 estimate D2E/DX2 ! ! D18 D(6,4,7,1) -27.2101 estimate D2E/DX2 ! ! D19 D(6,4,7,8) 168.4692 estimate D2E/DX2 ! ! D20 D(9,4,7,1) 71.9475 estimate D2E/DX2 ! ! D21 D(9,4,7,8) -92.3731 estimate D2E/DX2 ! ! D22 D(5,4,9,10) -56.6859 estimate D2E/DX2 ! ! D23 D(5,4,9,11) 59.3309 estimate D2E/DX2 ! ! D24 D(5,4,9,15) -177.8008 estimate D2E/DX2 ! ! D25 D(6,4,9,10) -172.7208 estimate D2E/DX2 ! ! D26 D(6,4,9,11) -56.704 estimate D2E/DX2 ! ! D27 D(6,4,9,15) 66.1642 estimate D2E/DX2 ! ! D28 D(7,4,9,10) 66.1542 estimate D2E/DX2 ! ! D29 D(7,4,9,11) -177.829 estimate D2E/DX2 ! ! D30 D(7,4,9,15) -54.9608 estimate D2E/DX2 ! ! D31 D(4,9,15,12) 71.899 estimate D2E/DX2 ! ! D32 D(4,9,15,16) -92.4597 estimate D2E/DX2 ! ! D33 D(10,9,15,12) -27.1411 estimate D2E/DX2 ! ! D34 D(10,9,15,16) 168.5001 estimate D2E/DX2 ! ! D35 D(11,9,15,12) 178.0086 estimate D2E/DX2 ! ! D36 D(11,9,15,16) 13.6498 estimate D2E/DX2 ! ! D37 D(1,12,15,9) -72.4022 estimate D2E/DX2 ! ! D38 D(1,12,15,16) 91.9903 estimate D2E/DX2 ! ! D39 D(13,12,15,9) -179.5173 estimate D2E/DX2 ! ! D40 D(13,12,15,16) -15.1248 estimate D2E/DX2 ! ! D41 D(14,12,15,9) 28.8054 estimate D2E/DX2 ! ! D42 D(14,12,15,16) -166.8021 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 -1.062952 -1.209070 0.254259 2 1 0 -0.900588 -1.274763 1.313076 3 1 0 -1.358914 -2.129007 -0.215194 4 6 0 -1.077790 1.206923 0.253410 5 1 0 -1.357434 2.129375 -0.220646 6 1 0 -0.889805 1.274803 1.307245 7 6 0 -1.440298 0.003204 -0.304904 8 1 0 -1.803528 0.000834 -1.317719 9 6 0 1.078444 1.206413 -0.253218 10 1 0 0.888515 1.274519 -1.306666 11 1 0 1.359807 2.128620 0.220226 12 6 0 1.061964 -1.209708 -0.254153 13 1 0 1.357862 -2.129688 0.215313 14 1 0 0.899448 -1.275477 -1.312938 15 6 0 1.440541 0.002390 0.304662 16 1 0 1.805180 -0.000138 1.316967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073206 0.000000 3 H 1.074368 1.809809 0.000000 4 C 2.416038 2.704267 3.380392 0.000000 5 H 3.384888 3.761538 4.258386 1.074173 0.000000 6 H 2.703402 2.549595 3.758166 1.072620 1.812022 7 C 1.387322 2.131278 2.135649 1.375524 2.129453 8 H 2.117412 3.059989 2.439153 2.109453 2.435828 9 C 3.267670 3.539220 4.131246 2.214953 2.605075 10 H 3.523198 4.069739 4.222113 2.510929 2.637140 11 H 4.124450 4.229269 5.070348 2.606244 2.752775 12 C 2.184892 2.512379 2.589842 3.267457 4.123601 13 H 2.590250 2.652655 2.750675 4.131202 5.069765 14 H 2.512275 3.183721 2.652123 3.539100 4.228432 15 C 2.781663 2.851123 3.556692 2.792046 3.553685 16 H 3.288927 2.990963 4.109878 3.301464 4.111107 6 7 8 9 10 6 H 0.000000 7 C 2.125801 0.000000 8 H 3.057502 1.075981 0.000000 9 C 2.512713 2.791853 3.300355 0.000000 10 H 3.161480 2.836043 2.978169 1.072596 0.000000 11 H 2.640335 3.554398 4.110892 1.074142 1.811906 12 C 3.524225 2.781196 3.287496 2.416177 2.703563 13 H 4.223137 3.556622 4.108978 3.380410 3.758369 14 H 4.070714 2.850539 2.989159 2.704593 2.550028 15 C 2.838084 2.944624 3.627135 1.375506 2.125893 16 H 2.981361 3.628168 4.468147 2.109358 3.057527 11 12 13 14 15 11 H 0.000000 12 C 3.384993 0.000000 13 H 4.258311 1.074392 0.000000 14 H 3.761702 1.073202 1.809799 0.000000 15 C 2.129436 1.387363 2.135551 2.131281 0.000000 16 H 2.435735 2.117509 2.439000 3.059941 1.075978 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 -1.062952 1.209070 -0.254259 2 1 0 -0.900588 1.274763 -1.313076 3 1 0 -1.358914 2.129007 0.215194 4 6 0 -1.077790 -1.206923 -0.253410 5 1 0 -1.357434 -2.129375 0.220646 6 1 0 -0.889805 -1.274803 -1.307245 7 6 0 -1.440298 -0.003204 0.304904 8 1 0 -1.803528 -0.000834 1.317719 9 6 0 1.078444 -1.206413 0.253218 10 1 0 0.888515 -1.274519 1.306666 11 1 0 1.359807 -2.128620 -0.220226 12 6 0 1.061964 1.209708 0.254153 13 1 0 1.357862 2.129688 -0.215313 14 1 0 0.899448 1.275477 1.312938 15 6 0 1.440541 -0.002390 -0.304662 16 1 0 1.805180 0.000138 -1.316967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616354 3.6637792 2.3299869 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 227.7181148427 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) = -231.615310819 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 -- -11.17140 -11.17068 -11.16896 -11.16828 -11.15292 Alpha occ. eigenvalues -- -11.15290 -1.08956 -1.03944 -0.94007 -0.87941 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65313 -0.63690 -0.60332 Alpha occ. eigenvalues -- -0.57883 -0.52961 -0.51256 -0.50408 -0.49617 Alpha occ. eigenvalues -- -0.47968 -0.30283 -0.30076 Alpha virt. eigenvalues -- 0.15823 0.16898 0.28181 0.28804 0.31316 Alpha virt. eigenvalues -- 0.31970 0.32723 0.32983 0.37698 0.38174 Alpha virt. eigenvalues -- 0.38742 0.38752 0.41739 0.53937 0.53990 Alpha virt. eigenvalues -- 0.58239 0.58633 0.87520 0.88019 0.88656 Alpha virt. eigenvalues -- 0.93216 0.98201 0.99664 1.06212 1.07146 Alpha virt. eigenvalues -- 1.07194 1.08331 1.11681 1.13247 1.18312 Alpha virt. eigenvalues -- 1.24298 1.29992 1.30335 1.31655 1.33886 Alpha virt. eigenvalues -- 1.34745 1.38114 1.40390 1.41086 1.43309 Alpha virt. eigenvalues -- 1.46196 1.51052 1.60783 1.64768 1.65655 Alpha virt. eigenvalues -- 1.75811 1.86386 1.97244 2.23389 2.26194 Alpha virt. eigenvalues -- 2.66214 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303823 0.396324 0.389221 -0.106014 0.003043 0.000506 2 H 0.396324 0.470936 -0.023686 0.000659 -0.000017 0.001813 3 H 0.389221 -0.023686 0.471825 0.003086 -0.000058 -0.000015 4 C -0.106014 0.000659 0.003086 5.304411 0.390168 0.397872 5 H 0.003043 -0.000017 -0.000058 0.390168 0.470161 -0.023537 6 H 0.000506 0.001813 -0.000015 0.397872 -0.023537 0.468431 7 C 0.431332 -0.051541 -0.045795 0.451013 -0.046423 -0.051791 8 H -0.040641 0.002186 -0.002132 -0.041128 -0.002143 0.002202 9 C -0.016775 0.000326 0.000128 0.082593 -0.005886 -0.011405 10 H 0.000320 0.000002 -0.000005 -0.011484 -0.000262 0.000521 11 H 0.000118 -0.000005 0.000000 -0.005849 -0.000061 -0.000259 12 C 0.110268 -0.012288 -0.007303 -0.016800 0.000118 0.000317 13 H -0.007281 -0.000230 -0.000031 0.000128 0.000000 -0.000005 14 H -0.012300 0.000530 -0.000231 0.000325 -0.000005 0.000002 15 C -0.037269 -0.003597 0.000534 -0.035281 0.000494 -0.003868 16 H 0.000174 0.000260 -0.000008 0.000092 -0.000007 0.000269 7 8 9 10 11 12 1 C 0.431332 -0.040641 -0.016775 0.000320 0.000118 0.110268 2 H -0.051541 0.002186 0.000326 0.000002 -0.000005 -0.012288 3 H -0.045795 -0.002132 0.000128 -0.000005 0.000000 -0.007303 4 C 0.451013 -0.041128 0.082593 -0.011484 -0.005849 -0.016800 5 H -0.046423 -0.002143 -0.005886 -0.000262 -0.000061 0.000118 6 H -0.051791 0.002202 -0.011405 0.000521 -0.000259 0.000317 7 C 5.273041 0.405881 -0.035326 -0.003891 0.000494 -0.037341 8 H 0.405881 0.464173 0.000096 0.000271 -0.000007 0.000170 9 C -0.035326 0.000096 5.304348 0.397884 0.390180 -0.105946 10 H -0.003891 0.000271 0.397884 0.468466 -0.023547 0.000516 11 H 0.000494 -0.000007 0.390180 -0.023547 0.470129 0.003040 12 C -0.037341 0.000170 -0.105946 0.000516 0.003040 5.303909 13 H 0.000535 -0.000008 0.003086 -0.000016 -0.000058 0.389224 14 H -0.003611 0.000262 0.000655 0.001810 -0.000017 0.396343 15 C -0.038340 0.000026 0.450992 -0.051780 -0.046411 0.431334 16 H 0.000026 0.000003 -0.041145 0.002202 -0.002141 -0.040618 13 14 15 16 1 C -0.007281 -0.012300 -0.037269 0.000174 2 H -0.000230 0.000530 -0.003597 0.000260 3 H -0.000031 -0.000231 0.000534 -0.000008 4 C 0.000128 0.000325 -0.035281 0.000092 5 H 0.000000 -0.000005 0.000494 -0.000007 6 H -0.000005 0.000002 -0.003868 0.000269 7 C 0.000535 -0.003611 -0.038340 0.000026 8 H -0.000008 0.000262 0.000026 0.000003 9 C 0.003086 0.000655 0.450992 -0.041145 10 H -0.000016 0.001810 -0.051780 0.002202 11 H -0.000058 -0.000017 -0.046411 -0.002141 12 C 0.389224 0.396343 0.431334 -0.040618 13 H 0.471884 -0.023697 -0.045815 -0.002136 14 H -0.023697 0.470984 -0.051548 0.002185 15 C -0.045815 -0.051548 5.272878 0.405882 16 H -0.002136 0.002185 0.405882 0.464147 Mulliken charges: 1 1 C -0.414849 2 H 0.218328 3 H 0.214470 4 C -0.413792 5 H 0.214415 6 H 0.218949 7 C -0.248261 8 H 0.210788 9 C -0.413807 10 H 0.218992 11 H 0.214394 12 C -0.414942 13 H 0.214419 14 H 0.218312 15 C -0.248231 16 H 0.210815 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017949 4 C 0.019572 7 C -0.037473 9 C 0.019579 12 C 0.017789 15 C -0.037416 Electronic spatial extent (au): = 594.6703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0028 Z= 0.0000 Tot= 0.0028 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9718 YY= -35.6258 ZZ= -36.6122 XY= -0.0038 XZ= -1.9110 YZ= -0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2352 YY= 3.1108 ZZ= 2.1244 XY= -0.0038 XZ= -1.9110 YZ= -0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0164 YYY= -0.2600 ZZZ= -0.0004 XYY= 0.0022 XXY= 0.2727 XXZ= -0.0124 XZZ= -0.0060 YZZ= -0.0246 YYZ= 0.0024 XYZ= 0.0634 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8815 YYYY= -307.7972 ZZZZ= -87.0910 XXXY= -0.0316 XXXZ= -13.5994 YYYX= -0.0173 YYYZ= -0.0088 ZZZX= -2.6087 ZZZY= 0.0009 XXYY= -116.4126 XXZZ= -78.7570 YYZZ= -68.7707 XXYZ= 0.0037 YYXZ= -4.1340 ZZXY= 0.0049 N-N= 2.277181148427D+02 E-N=-9.937089937319D+02 KE= 2.311157416767D+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 0.015257655 0.000010329 -0.003671775 2 1 -0.000015331 -0.000010745 0.000003371 3 1 -0.000022526 0.000001874 -0.000003096 4 6 0.006808715 0.000001633 -0.001607068 5 1 0.000009019 -0.000008693 0.000024358 6 1 0.000008692 0.000008289 -0.000010386 7 6 -0.000008379 0.000004162 0.000051218 8 1 -0.000006488 0.000010225 0.000000333 9 6 -0.006875193 -0.000033594 0.001577056 10 1 0.000082751 -0.000007991 -0.000018014 11 1 -0.000049807 0.000012117 0.000016347 12 6 -0.015193484 0.000033582 0.003682848 13 1 0.000001538 0.000004093 -0.000006148 14 1 -0.000007529 -0.000012869 0.000000343 15 6 0.000022866 -0.000011510 -0.000046922 16 1 -0.000012499 -0.000000903 0.000007535 ------------------------------------------------------------------- Cartesian Forces: Max 0.015257655 RMS 0.003504166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015030440 RMS 0.001809906 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071813 RMS(Int)= 0.00014026 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.061755 -1.209029 0.253968 2 1 0 -0.899344 -1.274743 1.312776 3 1 0 -1.357441 -2.129011 -0.215574 4 6 0 -1.077678 1.206959 0.253489 5 1 0 -1.357644 2.129372 -0.220455 6 1 0 -0.889648 1.274822 1.307317 7 6 0 -1.439671 0.003173 -0.304993 8 1 0 -1.802946 0.000755 -1.317791 9 6 0 1.078331 1.206450 -0.253297 10 1 0 0.888358 1.274539 -1.306738 11 1 0 1.360018 2.128616 0.220034 12 6 0 1.060768 -1.209666 -0.253861 13 1 0 1.356389 -2.129691 0.215693 14 1 0 0.898205 -1.275457 -1.312638 15 6 0 1.439914 0.002359 0.304751 16 1 0 1.804598 -0.000217 1.317039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073206 0.000000 3 H 1.074368 1.809828 0.000000 4 C 2.416041 2.704208 3.380382 0.000000 5 H 3.384899 3.761494 4.258385 1.074173 0.000000 6 H 2.703457 2.549590 3.758205 1.072620 1.812005 7 C 1.387332 2.131244 2.135641 1.375516 2.129459 8 H 2.117396 3.059947 2.439110 2.109470 2.435868 9 C 3.266776 3.538376 4.130339 2.214770 2.605156 10 H 3.522336 4.068977 4.221184 2.510810 2.637286 11 H 4.123834 4.228670 5.069686 2.606325 2.753129 12 C 2.182429 2.510105 2.587353 3.266563 4.122985 13 H 2.587761 2.650068 2.747883 4.130296 5.069104 14 H 2.510002 3.181820 2.649535 3.538256 4.227833 15 C 2.779998 2.849427 3.555090 2.791408 3.553358 16 H 3.287449 2.989270 4.108424 3.300898 4.110816 6 7 8 9 10 6 H 0.000000 7 C 2.125832 0.000000 8 H 3.057541 1.075981 0.000000 9 C 2.512595 2.791216 3.299788 0.000000 10 H 3.161421 2.835416 2.977543 1.072596 0.000000 11 H 2.640481 3.554071 4.110601 1.074142 1.811890 12 C 3.523362 2.779530 3.286019 2.416179 2.703618 13 H 4.222207 3.555021 4.107525 3.380400 3.758408 14 H 4.069951 2.848843 2.987466 2.704535 2.550022 15 C 2.837457 2.943434 3.626125 1.375498 2.125924 16 H 2.980734 3.627159 4.467292 2.109375 3.057565 11 12 13 14 15 11 H 0.000000 12 C 3.385004 0.000000 13 H 4.258310 1.074392 0.000000 14 H 3.761657 1.073202 1.809819 0.000000 15 C 2.129443 1.387373 2.135543 2.131246 0.000000 16 H 2.435775 2.117493 2.438957 3.059900 1.075978 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 -1.061758 1.209036 -0.253968 2 1 0 -0.899347 1.274751 -1.312776 3 1 0 -1.357445 2.129018 0.215574 4 6 0 -1.077675 -1.206952 -0.253489 5 1 0 -1.357639 -2.129365 0.220455 6 1 0 -0.889645 -1.274814 -1.307317 7 6 0 -1.439671 -0.003166 0.304993 8 1 0 -1.802946 -0.000749 1.317791 9 6 0 1.078334 -1.206437 0.253297 10 1 0 0.888361 -1.274527 1.306738 11 1 0 1.360023 -2.128602 -0.220034 12 6 0 1.060765 1.209678 0.253861 13 1 0 1.356384 2.129704 -0.215693 14 1 0 0.898202 1.275469 1.312638 15 6 0 1.439914 -0.002346 -0.304751 16 1 0 1.804598 0.000232 -1.317039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617155 3.6671907 2.3313519 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 227.7575736206 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: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDchair_ts_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000013 -0.000001 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) = -231.615385793 A.U. after 9 cycles NFock= 9 Conv=0.32D-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 0.015456605 -0.000119494 -0.003611191 2 1 -0.000098639 -0.000023050 0.000021932 3 1 -0.000067839 0.000000651 0.000017516 4 6 0.006608891 -0.000139159 -0.001648785 5 1 0.000024574 -0.000008535 0.000012420 6 1 0.000023185 0.000004698 -0.000016642 7 6 -0.000139749 0.000283595 0.000056042 8 1 -0.000004254 0.000018407 -0.000001185 9 6 -0.006675528 -0.000174421 0.001618554 10 1 0.000068268 -0.000011516 -0.000011713 11 1 -0.000065283 0.000012286 0.000028306 12 6 -0.015392450 -0.000096046 0.003622370 13 1 0.000046756 0.000002850 -0.000026751 14 1 0.000075855 -0.000025230 -0.000018234 15 6 0.000154262 0.000267694 -0.000051668 16 1 -0.000014653 0.000007269 0.000009027 ------------------------------------------------------------------- Cartesian Forces: Max 0.015456605 RMS 0.003523395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014959159 RMS 0.001796293 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071988 RMS(Int)= 0.00014011 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.062838 -1.209111 0.254339 2 1 0 -0.900426 -1.274783 1.313150 3 1 0 -1.359120 -2.129004 -0.215000 4 6 0 -1.076592 1.206886 0.253123 5 1 0 -1.355955 2.129378 -0.221021 6 1 0 -0.888559 1.274783 1.306948 7 6 0 -1.439665 0.003236 -0.304992 8 1 0 -1.802940 0.000914 -1.317791 9 6 0 1.077246 1.206377 -0.252931 10 1 0 0.887269 1.274499 -1.306369 11 1 0 1.358329 2.128624 0.220602 12 6 0 1.061851 -1.209749 -0.254232 13 1 0 1.358068 -2.129686 0.215119 14 1 0 0.899287 -1.275497 -1.313012 15 6 0 1.439908 0.002422 0.304750 16 1 0 1.804592 -0.000057 1.317039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073206 0.000000 3 H 1.074368 1.809789 0.000000 4 C 2.416037 2.704325 3.380403 0.000000 5 H 3.384877 3.761582 4.258388 1.074173 0.000000 6 H 2.703348 2.549601 3.758128 1.072620 1.812038 7 C 1.387312 2.131313 2.135657 1.375532 2.129447 8 H 2.117428 3.060030 2.439196 2.109436 2.435788 9 C 3.266782 3.538355 4.130628 2.212490 2.602579 10 H 3.522364 4.068977 4.221515 2.508653 2.634550 11 H 4.123549 4.228335 5.069682 2.603747 2.749976 12 C 2.184709 2.512260 2.589918 3.266570 4.122701 13 H 2.590325 2.652797 2.751021 4.130585 5.069099 14 H 2.512157 3.183660 2.652265 3.538235 4.227498 15 C 2.781024 2.850489 3.556357 2.790372 3.552074 16 H 3.288358 2.990329 4.109579 3.299978 4.109645 6 7 8 9 10 6 H 0.000000 7 C 2.125771 0.000000 8 H 3.057465 1.075981 0.000000 9 C 2.510437 2.790179 3.298870 0.000000 10 H 3.159588 2.834341 2.976471 1.072596 0.000000 11 H 2.637745 3.552787 4.109431 1.074142 1.811923 12 C 3.523392 2.780556 3.286928 2.416175 2.703509 13 H 4.222539 3.556288 4.108679 3.380421 3.758331 14 H 4.069953 2.849905 2.988525 2.704652 2.550034 15 C 2.836382 2.943421 3.626115 1.375515 2.125864 16 H 2.979662 3.627148 4.467283 2.109342 3.057490 11 12 13 14 15 11 H 0.000000 12 C 3.384981 0.000000 13 H 4.258313 1.074392 0.000000 14 H 3.761746 1.073202 1.809779 0.000000 15 C 2.129430 1.387352 2.135559 2.131315 0.000000 16 H 2.435695 2.117525 2.439043 3.059982 1.075978 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 -1.062840 1.209099 -0.254339 2 1 0 -0.900429 1.274771 -1.313150 3 1 0 -1.359124 2.128992 0.215000 4 6 0 -1.076590 -1.206898 -0.253123 5 1 0 -1.355951 -2.129391 0.221021 6 1 0 -0.888557 -1.274795 -1.306948 7 6 0 -1.439665 -0.003248 0.304992 8 1 0 -1.802941 -0.000927 1.317791 9 6 0 1.077248 -1.206385 0.252931 10 1 0 0.887272 -1.274508 1.306369 11 1 0 1.358332 -2.128632 -0.220602 12 6 0 1.061849 1.209741 0.254232 13 1 0 1.358065 2.129678 -0.215119 14 1 0 0.899285 1.275489 1.313012 15 6 0 1.439908 -0.002430 -0.304750 16 1 0 1.804592 0.000050 -1.317039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616862 3.6672252 2.3313605 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 227.7574404487 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: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDchair_ts_D.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) = -231.615348646 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 0.015060202 0.000148212 -0.003712474 2 1 -0.000000792 -0.000006194 -0.000002561 3 1 -0.000006245 0.000002064 -0.000015900 4 6 0.006985285 0.000126387 -0.001543207 5 1 -0.000031285 -0.000007537 0.000043111 6 1 -0.000074250 0.000020089 0.000007844 7 6 -0.000142199 -0.000268076 0.000058333 8 1 -0.000003276 0.000002289 -0.000001357 9 6 -0.007051697 0.000091199 0.001513557 10 1 0.000166016 0.000003729 -0.000036463 11 1 -0.000009746 0.000013235 -0.000002401 12 6 -0.014995893 0.000171231 0.003723435 13 1 -0.000014693 0.000004291 0.000006668 14 1 -0.000022100 -0.000008324 0.000006284 15 6 0.000156423 -0.000283783 -0.000054113 16 1 -0.000015750 -0.000008814 0.000009244 ------------------------------------------------------------------- Cartesian Forces: Max 0.015060202 RMS 0.003484623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014869147 RMS 0.001790736 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 --- -0.04940 0.00790 0.01528 0.01793 0.02375 Eigenvalues --- 0.02413 0.03562 0.04673 0.06004 0.06118 Eigenvalues --- 0.06207 0.06345 0.06739 0.07182 0.07293 Eigenvalues --- 0.07918 0.07954 0.08031 0.08311 0.08369 Eigenvalues --- 0.08960 0.09381 0.11172 0.13942 0.15175 Eigenvalues --- 0.15476 0.16910 0.22054 0.36484 0.36485 Eigenvalues --- 0.36681 0.36684 0.36708 0.36712 0.36828 Eigenvalues --- 0.36829 0.36901 0.36904 0.44333 0.47441 Eigenvalues --- 0.49071 0.49565 Eigenvectors required to have negative eigenvalues: R4 R8 A24 A6 A18 1 -0.62525 0.60639 0.11324 0.11314 -0.11070 A12 R15 R3 D4 D40 1 -0.11068 0.09273 0.09272 -0.08985 -0.08966 RFO step: Lambda0=6.082670403D-04 Lambda=-6.92100313D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.02902346 RMS(Int)= 0.00481792 Iteration 2 RMS(Cart)= 0.00667549 RMS(Int)= 0.00022233 Iteration 3 RMS(Cart)= 0.00000916 RMS(Int)= 0.00022226 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02807 0.00000 0.00000 -0.00005 -0.00005 2.02802 R2 2.03026 0.00001 0.00000 0.00050 0.00050 2.03076 R3 2.62166 0.00002 0.00000 -0.00548 -0.00547 2.61619 R4 4.12885 -0.01503 0.00000 -0.15646 -0.15645 3.97240 R5 2.02989 -0.00002 0.00000 0.00052 0.00052 2.03042 R6 2.02696 -0.00001 0.00000 0.00027 0.00027 2.02723 R7 2.59936 -0.00005 0.00000 0.01004 0.01002 2.60938 R8 4.18565 -0.00761 0.00000 -0.24670 -0.24671 3.93894 R9 2.03331 0.00000 0.00000 0.00013 0.00013 2.03344 R10 2.02691 0.00000 0.00000 0.00028 0.00028 2.02720 R11 2.02983 0.00000 0.00000 0.00057 0.00057 2.03040 R12 2.59933 -0.00003 0.00000 0.01006 0.01005 2.60938 R13 2.03031 -0.00001 0.00000 0.00048 0.00048 2.03079 R14 2.02806 0.00000 0.00000 -0.00005 -0.00005 2.02801 R15 2.62174 0.00000 0.00000 -0.00552 -0.00550 2.61623 R16 2.03330 0.00000 0.00000 0.00013 0.00013 2.03344 A1 2.00464 0.00006 0.00000 -0.00405 -0.00414 2.00050 A2 2.08551 -0.00013 0.00000 -0.00276 -0.00300 2.08251 A3 1.65331 -0.00009 0.00000 0.00736 0.00733 1.66064 A4 2.09114 -0.00005 0.00000 -0.00550 -0.00558 2.08556 A5 1.73755 -0.00046 0.00000 0.00832 0.00823 1.74578 A6 1.74264 0.00078 0.00000 0.01025 0.01048 1.75311 A7 2.00962 -0.00006 0.00000 -0.00808 -0.00859 2.00103 A8 2.09874 0.00004 0.00000 -0.00836 -0.00880 2.08994 A9 1.72408 0.00049 0.00000 0.00701 0.00700 1.73109 A10 2.09480 0.00012 0.00000 -0.00824 -0.00922 2.08558 A11 1.62495 0.00007 0.00000 0.02425 0.02432 1.64927 A12 1.73505 -0.00076 0.00000 0.02679 0.02697 1.76202 A13 2.12869 0.00001 0.00000 -0.01436 -0.01489 2.11380 A14 2.05928 -0.00007 0.00000 0.00246 0.00241 2.06168 A15 2.06344 0.00005 0.00000 0.00295 0.00289 2.06633 A16 1.62307 0.00015 0.00000 0.02502 0.02510 1.64817 A17 1.72540 0.00042 0.00000 0.00654 0.00653 1.73193 A18 1.73524 -0.00076 0.00000 0.02675 0.02694 1.76217 A19 2.00950 -0.00005 0.00000 -0.00802 -0.00854 2.00096 A20 2.09501 0.00009 0.00000 -0.00834 -0.00934 2.08567 A21 2.09878 0.00005 0.00000 -0.00839 -0.00883 2.08996 A22 1.73800 -0.00047 0.00000 0.00818 0.00809 1.74609 A23 1.65320 -0.00007 0.00000 0.00736 0.00732 1.66053 A24 1.74305 0.00074 0.00000 0.01005 0.01028 1.75333 A25 2.00459 0.00005 0.00000 -0.00405 -0.00414 2.00045 A26 2.09088 -0.00004 0.00000 -0.00542 -0.00549 2.08539 A27 2.08546 -0.00013 0.00000 -0.00270 -0.00294 2.08252 A28 2.12887 0.00000 0.00000 -0.01442 -0.01496 2.11391 A29 2.06332 0.00007 0.00000 0.00304 0.00296 2.06628 A30 2.05938 -0.00008 0.00000 0.00244 0.00237 2.06175 D1 0.50191 0.00004 0.00000 0.04925 0.04918 0.55109 D2 -2.91271 0.00005 0.00000 0.01223 0.01225 -2.90046 D3 -3.13319 -0.00023 0.00000 0.02030 0.02024 -3.11295 D4 -0.26463 -0.00022 0.00000 -0.01671 -0.01669 -0.28132 D5 -1.26439 -0.00029 0.00000 0.03507 0.03497 -1.22942 D6 1.60417 -0.00029 0.00000 -0.00195 -0.00196 1.60221 D7 0.99036 -0.00003 0.00000 0.00362 0.00362 0.99398 D8 3.01860 -0.00008 0.00000 0.00258 0.00254 3.02114 D9 -1.15196 -0.00008 0.00000 0.00366 0.00355 -1.14841 D10 -1.03787 0.00001 0.00000 0.00465 0.00468 -1.03319 D11 0.99037 -0.00004 0.00000 0.00360 0.00360 0.99397 D12 3.10299 -0.00004 0.00000 0.00468 0.00461 3.10760 D13 3.10299 -0.00003 0.00000 0.00468 0.00460 3.10759 D14 -1.15196 -0.00008 0.00000 0.00363 0.00352 -1.14844 D15 0.96067 -0.00008 0.00000 0.00471 0.00453 0.96520 D16 3.10596 -0.00022 0.00000 -0.00312 -0.00317 3.10278 D17 0.23802 -0.00021 0.00000 0.03406 0.03393 0.27195 D18 -0.47491 0.00003 0.00000 -0.06922 -0.06898 -0.54389 D19 2.94034 0.00004 0.00000 -0.03204 -0.03188 2.90846 D20 1.25572 -0.00032 0.00000 -0.02626 -0.02618 1.22954 D21 -1.61221 -0.00031 0.00000 0.01092 0.01092 -1.60130 D22 -0.98936 -0.00004 0.00000 -0.00136 -0.00124 -0.99059 D23 1.03552 0.00000 0.00000 -0.00371 -0.00377 1.03175 D24 -3.10321 -0.00004 0.00000 -0.00278 -0.00282 -3.10603 D25 -3.01455 -0.00006 0.00000 0.00113 0.00143 -3.01311 D26 -0.98967 -0.00002 0.00000 -0.00122 -0.00109 -0.99077 D27 1.15478 -0.00006 0.00000 -0.00029 -0.00015 1.15464 D28 1.15461 -0.00007 0.00000 -0.00030 -0.00015 1.15446 D29 -3.10370 -0.00004 0.00000 -0.00264 -0.00268 -3.10638 D30 -0.95925 -0.00008 0.00000 -0.00171 -0.00173 -0.96098 D31 1.25488 -0.00028 0.00000 -0.02595 -0.02587 1.22901 D32 -1.61373 -0.00026 0.00000 0.01138 0.01138 -1.60235 D33 -0.47370 -0.00002 0.00000 -0.06977 -0.06953 -0.54323 D34 2.94088 0.00000 0.00000 -0.03245 -0.03229 2.90860 D35 3.10684 -0.00025 0.00000 -0.00339 -0.00345 3.10339 D36 0.23823 -0.00022 0.00000 0.03393 0.03379 0.27203 D37 -1.26366 -0.00031 0.00000 0.03483 0.03473 -1.22893 D38 1.60553 -0.00031 0.00000 -0.00232 -0.00232 1.60321 D39 -3.13317 -0.00022 0.00000 0.02033 0.02026 -3.11291 D40 -0.26398 -0.00022 0.00000 -0.01682 -0.01679 -0.28077 D41 0.50275 0.00002 0.00000 0.04890 0.04883 0.55158 D42 -2.91125 0.00002 0.00000 0.01176 0.01178 -2.89946 Item Value Threshold Converged? Maximum Force 0.015030 0.000450 NO RMS Force 0.001810 0.000300 NO Maximum Displacement 0.120771 0.001800 NO RMS Displacement 0.034304 0.001200 NO Predicted change in Energy=-3.160310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.022272 -1.204727 0.246049 2 1 0 -0.866172 -1.269031 1.305868 3 1 0 -1.326770 -2.124799 -0.218261 4 6 0 -1.013905 1.203332 0.239936 5 1 0 -1.300991 2.126009 -0.229844 6 1 0 -0.850096 1.271931 1.297896 7 6 0 -1.413855 0.001343 -0.309557 8 1 0 -1.782039 -0.001709 -1.320653 9 6 0 1.014534 1.202811 -0.239802 10 1 0 0.849596 1.271526 -1.297563 11 1 0 1.302916 2.125283 0.229568 12 6 0 1.021435 -1.205348 -0.245990 13 1 0 1.325713 -2.125499 0.218339 14 1 0 0.865177 -1.269715 -1.305778 15 6 0 1.414006 0.000530 0.309391 16 1 0 1.783178 -0.002705 1.320124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073181 0.000000 3 H 1.074633 1.807611 0.000000 4 C 2.408082 2.696408 3.374061 0.000000 5 H 3.376087 3.751503 4.250903 1.074451 0.000000 6 H 2.696269 2.541026 3.750164 1.072762 1.807414 7 C 1.384427 2.126830 2.129882 1.380826 2.129155 8 H 2.116377 3.056719 2.435170 2.116032 2.438946 9 C 3.190748 3.469316 4.068804 2.084398 2.492800 10 H 3.466765 4.021957 4.175702 2.416856 2.548567 11 H 4.061495 4.169500 5.017868 2.493544 2.644124 12 C 2.102104 2.444458 2.521948 3.190686 4.061018 13 H 2.522226 2.592415 2.688175 4.068833 5.017546 14 H 2.444352 3.133411 2.592006 3.469315 4.169036 15 C 2.718844 2.793558 3.508176 2.710408 3.489935 16 H 3.235590 2.936467 4.067147 3.231873 4.055357 6 7 8 9 10 6 H 0.000000 7 C 2.125118 0.000000 8 H 3.057364 1.076050 0.000000 9 C 2.417878 2.710253 3.231089 0.000000 10 H 3.102476 2.777181 2.923554 1.072747 0.000000 11 H 2.550488 3.490361 4.055148 1.074442 1.807354 12 C 3.467438 2.718599 3.234674 2.408178 2.696338 13 H 4.176376 3.508186 4.066584 3.374074 3.750257 14 H 4.022592 2.793212 2.935271 2.696665 2.541302 15 C 2.778446 2.894806 3.587723 1.380823 2.125157 16 H 2.925632 3.588439 4.436719 2.115999 3.057372 11 12 13 14 15 11 H 0.000000 12 C 3.376165 0.000000 13 H 4.250858 1.074647 0.000000 14 H 3.751655 1.073177 1.807593 0.000000 15 C 2.129152 1.384450 2.129809 2.126854 0.000000 16 H 2.438913 2.116439 2.435048 3.056697 1.076048 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 -1.018523 1.204645 -0.260421 2 1 0 -0.847507 1.268921 -1.317937 3 1 0 -1.329383 2.124767 0.199554 4 6 0 -1.010618 -1.203415 -0.254188 5 1 0 -1.304433 -2.126046 0.211504 6 1 0 -0.831941 -1.272044 -1.309737 7 6 0 -1.418077 -0.001362 0.289618 8 1 0 -1.800459 0.001751 1.295430 9 6 0 1.010866 -1.203209 0.254059 10 1 0 0.831042 -1.271894 1.309394 11 1 0 1.305683 -2.125728 -0.211202 12 6 0 1.018055 1.204949 0.260342 13 1 0 1.328983 2.125051 -0.199659 14 1 0 0.846902 1.269344 1.317824 15 6 0 1.418218 -0.000992 -0.289456 16 1 0 1.801583 0.002182 -1.294891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5949162 3.8952511 2.4254095 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 230.5284535523 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: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDchair_ts_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000002 0.006336 0.000081 Ang= 0.73 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) = -231.618414256 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 0.005604318 0.000104841 -0.001906336 2 1 -0.000272944 -0.000317628 0.000195529 3 1 0.000073419 -0.000457467 0.000106715 4 6 0.007506343 0.003259077 -0.000174416 5 1 -0.001078833 0.000369767 0.000369605 6 1 -0.001651041 0.000257049 0.000704533 7 6 -0.002936775 -0.003436433 -0.000724899 8 1 0.000119097 0.000233477 0.000084063 9 6 -0.007530513 0.003231469 0.000160046 10 1 0.001709531 0.000250311 -0.000724205 11 1 0.001043244 0.000375524 -0.000346502 12 6 -0.005568145 0.000116537 0.001915801 13 1 -0.000086873 -0.000457621 -0.000111275 14 1 0.000260837 -0.000315594 -0.000194684 15 6 0.002945902 -0.003441092 0.000723354 16 1 -0.000137568 0.000227784 -0.000077329 ------------------------------------------------------------------- Cartesian Forces: Max 0.007530513 RMS 0.002311786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004814093 RMS 0.000966377 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 --- -0.05152 0.00815 0.01485 0.01882 0.02386 Eigenvalues --- 0.02436 0.03560 0.04610 0.06026 0.06148 Eigenvalues --- 0.06247 0.06326 0.06898 0.07169 0.07300 Eigenvalues --- 0.07847 0.07953 0.08056 0.08349 0.08526 Eigenvalues --- 0.09087 0.09424 0.11320 0.14177 0.14976 Eigenvalues --- 0.15318 0.16923 0.22066 0.36484 0.36485 Eigenvalues --- 0.36681 0.36684 0.36708 0.36713 0.36828 Eigenvalues --- 0.36829 0.36902 0.36905 0.44207 0.47334 Eigenvalues --- 0.49066 0.49651 Eigenvectors required to have negative eigenvalues: R8 R4 A18 A12 A24 1 -0.63376 0.59268 0.11376 0.11376 -0.10747 A6 R7 R12 D17 D36 1 -0.10732 0.09245 0.09243 0.09181 0.09168 RFO step: Lambda0=2.076740381D-08 Lambda=-1.85382932D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02207466 RMS(Int)= 0.00042390 Iteration 2 RMS(Cart)= 0.00031575 RMS(Int)= 0.00030578 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00030578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02802 0.00017 0.00000 0.00113 0.00113 2.02915 R2 2.03076 0.00032 0.00000 0.00207 0.00207 2.03283 R3 2.61619 0.00072 0.00000 0.00698 0.00701 2.62319 R4 3.97240 -0.00481 0.00000 -0.16768 -0.16763 3.80477 R5 2.03042 0.00044 0.00000 0.00256 0.00256 2.03298 R6 2.02723 0.00046 0.00000 0.00221 0.00221 2.02944 R7 2.60938 0.00429 0.00000 0.01527 0.01524 2.62462 R8 3.93894 -0.00266 0.00000 -0.13192 -0.13196 3.80698 R9 2.03344 -0.00012 0.00000 -0.00050 -0.00050 2.03294 R10 2.02720 0.00047 0.00000 0.00224 0.00224 2.02944 R11 2.03040 0.00045 0.00000 0.00257 0.00257 2.03297 R12 2.60938 0.00430 0.00000 0.01528 0.01525 2.62463 R13 2.03079 0.00032 0.00000 0.00205 0.00205 2.03284 R14 2.02801 0.00017 0.00000 0.00113 0.00113 2.02914 R15 2.61623 0.00071 0.00000 0.00694 0.00697 2.62320 R16 2.03344 -0.00012 0.00000 -0.00050 -0.00050 2.03294 A1 2.00050 -0.00017 0.00000 -0.01179 -0.01202 1.98847 A2 2.08251 -0.00007 0.00000 -0.00645 -0.00708 2.07543 A3 1.66064 -0.00012 0.00000 0.01575 0.01575 1.67639 A4 2.08556 0.00011 0.00000 -0.00429 -0.00455 2.08101 A5 1.74578 -0.00022 0.00000 0.00408 0.00401 1.74979 A6 1.75311 0.00055 0.00000 0.02437 0.02453 1.77764 A7 2.00103 -0.00031 0.00000 -0.01329 -0.01437 1.98666 A8 2.08994 -0.00001 0.00000 -0.00942 -0.01001 2.07993 A9 1.73109 0.00071 0.00000 0.02188 0.02190 1.75299 A10 2.08558 -0.00038 0.00000 -0.01147 -0.01251 2.07307 A11 1.64927 0.00125 0.00000 0.03386 0.03397 1.68325 A12 1.76202 -0.00049 0.00000 0.01520 0.01530 1.77732 A13 2.11380 0.00017 0.00000 -0.00867 -0.00936 2.10444 A14 2.06168 0.00014 0.00000 0.00132 0.00122 2.06291 A15 2.06633 -0.00036 0.00000 -0.00422 -0.00428 2.06204 A16 1.64817 0.00131 0.00000 0.03483 0.03495 1.68312 A17 1.73193 0.00066 0.00000 0.02119 0.02121 1.75314 A18 1.76217 -0.00049 0.00000 0.01509 0.01519 1.77737 A19 2.00096 -0.00030 0.00000 -0.01324 -0.01432 1.98664 A20 2.08567 -0.00039 0.00000 -0.01156 -0.01261 2.07306 A21 2.08996 0.00000 0.00000 -0.00946 -0.01004 2.07992 A22 1.74609 -0.00023 0.00000 0.00386 0.00378 1.74986 A23 1.66053 -0.00011 0.00000 0.01581 0.01580 1.67633 A24 1.75333 0.00052 0.00000 0.02416 0.02432 1.77766 A25 2.00045 -0.00017 0.00000 -0.01176 -0.01199 1.98846 A26 2.08539 0.00013 0.00000 -0.00417 -0.00442 2.08097 A27 2.08252 -0.00006 0.00000 -0.00642 -0.00704 2.07547 A28 2.11391 0.00016 0.00000 -0.00875 -0.00944 2.10447 A29 2.06628 -0.00035 0.00000 -0.00414 -0.00422 2.06206 A30 2.06175 0.00013 0.00000 0.00126 0.00116 2.06291 D1 0.55109 0.00044 0.00000 0.06614 0.06602 0.61711 D2 -2.90046 0.00016 0.00000 0.02330 0.02320 -2.87727 D3 -3.11295 0.00014 0.00000 0.01521 0.01523 -3.09773 D4 -0.28132 -0.00015 0.00000 -0.02763 -0.02760 -0.30892 D5 -1.22942 0.00027 0.00000 0.03447 0.03446 -1.19496 D6 1.60221 -0.00001 0.00000 -0.00837 -0.00836 1.59385 D7 0.99398 0.00004 0.00000 -0.00414 -0.00421 0.98977 D8 3.02114 -0.00020 0.00000 -0.01174 -0.01197 3.00916 D9 -1.14841 -0.00019 0.00000 -0.00892 -0.00907 -1.15748 D10 -1.03319 0.00029 0.00000 0.00347 0.00356 -1.02963 D11 0.99397 0.00004 0.00000 -0.00414 -0.00421 0.98976 D12 3.10760 0.00006 0.00000 -0.00132 -0.00131 3.10630 D13 3.10759 0.00006 0.00000 -0.00132 -0.00131 3.10628 D14 -1.14844 -0.00019 0.00000 -0.00892 -0.00908 -1.15751 D15 0.96520 -0.00017 0.00000 -0.00610 -0.00618 0.95903 D16 3.10278 0.00055 0.00000 -0.00246 -0.00259 3.10019 D17 0.27195 0.00075 0.00000 0.03954 0.03926 0.31121 D18 -0.54389 -0.00105 0.00000 -0.08153 -0.08114 -0.62503 D19 2.90846 -0.00085 0.00000 -0.03953 -0.03928 2.86918 D20 1.22954 0.00002 0.00000 -0.03543 -0.03534 1.19419 D21 -1.60130 0.00022 0.00000 0.00657 0.00651 -1.59478 D22 -0.99059 -0.00001 0.00000 0.00210 0.00217 -0.98842 D23 1.03175 0.00007 0.00000 -0.00039 -0.00026 1.03150 D24 -3.10603 0.00014 0.00000 0.00145 0.00157 -3.10446 D25 -3.01311 -0.00009 0.00000 0.00474 0.00475 -3.00836 D26 -0.99077 -0.00001 0.00000 0.00225 0.00232 -0.98844 D27 1.15464 0.00006 0.00000 0.00409 0.00415 1.15878 D28 1.15446 0.00006 0.00000 0.00421 0.00429 1.15875 D29 -3.10638 0.00014 0.00000 0.00172 0.00186 -3.10452 D30 -0.96098 0.00021 0.00000 0.00356 0.00368 -0.95730 D31 1.22901 0.00005 0.00000 -0.03500 -0.03491 1.19410 D32 -1.60235 0.00025 0.00000 0.00733 0.00727 -1.59508 D33 -0.54323 -0.00108 0.00000 -0.08217 -0.08177 -0.62501 D34 2.90860 -0.00088 0.00000 -0.03984 -0.03959 2.86900 D35 3.10339 0.00053 0.00000 -0.00294 -0.00308 3.10031 D36 0.27203 0.00074 0.00000 0.03938 0.03910 0.31113 D37 -1.22893 0.00025 0.00000 0.03409 0.03409 -1.19484 D38 1.60321 -0.00004 0.00000 -0.00905 -0.00904 1.59417 D39 -3.11291 0.00014 0.00000 0.01520 0.01522 -3.09769 D40 -0.28077 -0.00015 0.00000 -0.02794 -0.02791 -0.30868 D41 0.55158 0.00043 0.00000 0.06571 0.06559 0.61718 D42 -2.89946 0.00014 0.00000 0.02257 0.02247 -2.87700 Item Value Threshold Converged? Maximum Force 0.004814 0.000450 NO RMS Force 0.000966 0.000300 NO Maximum Displacement 0.081273 0.001800 NO RMS Displacement 0.022053 0.001200 NO Predicted change in Energy=-1.004971D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979265 -1.205495 0.234805 2 1 0 -0.840832 -1.276141 1.297277 3 1 0 -1.287334 -2.126760 -0.227315 4 6 0 -0.979282 1.206420 0.234429 5 1 0 -1.290033 2.126879 -0.227681 6 1 0 -0.848644 1.277427 1.298017 7 6 0 -1.402327 -0.000060 -0.308208 8 1 0 -1.773836 0.000092 -1.317812 9 6 0 0.979962 1.205865 -0.234444 10 1 0 0.849231 1.276934 -1.298017 11 1 0 1.291381 2.126136 0.227585 12 6 0 0.978601 -1.206078 -0.234800 13 1 0 1.286214 -2.127480 0.227362 14 1 0 0.840062 -1.276736 -1.297255 15 6 0 1.402380 -0.000860 0.308142 16 1 0 1.774175 -0.000912 1.317638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073779 0.000000 3 H 1.075728 1.802026 0.000000 4 C 2.411915 2.704057 3.379082 0.000000 5 H 3.378636 3.756038 4.253640 1.075804 0.000000 6 H 2.704142 2.553581 3.756006 1.073931 1.801151 7 C 1.388135 2.126321 2.131343 1.388890 2.131422 8 H 2.120236 3.055807 2.439133 2.120377 2.438375 9 C 3.142200 3.438287 4.030766 2.014567 2.449732 10 H 3.443166 4.013734 4.158899 2.386801 2.538596 11 H 4.031830 4.155246 4.994380 2.449864 2.621252 12 C 2.013397 2.379602 2.445848 3.142233 4.031792 13 H 2.445916 2.528601 2.613404 4.030808 4.994365 14 H 2.379544 3.091440 2.528463 3.438333 4.155223 15 C 2.669973 2.763464 3.469975 2.671193 3.473250 16 H 3.194523 2.909448 4.034717 3.195703 4.037929 6 7 8 9 10 6 H 0.000000 7 C 2.125676 0.000000 8 H 3.054526 1.075788 0.000000 9 C 2.386914 2.671141 3.195462 0.000000 10 H 3.101963 2.771271 2.917395 1.073932 0.000000 11 H 2.538866 3.473305 4.037805 1.075803 1.801139 12 C 3.443277 2.669960 3.194318 2.411944 2.704167 13 H 4.159004 3.470015 4.034604 3.379089 3.756031 14 H 4.013840 2.763407 2.909153 2.704153 2.553686 15 C 2.771458 2.871632 3.568204 1.388893 2.125672 16 H 2.917827 3.568408 4.419726 2.120388 3.054516 11 12 13 14 15 11 H 0.000000 12 C 3.378651 0.000000 13 H 4.253619 1.075732 0.000000 14 H 3.756110 1.073777 1.802020 0.000000 15 C 2.131413 1.388138 2.131322 2.126349 0.000000 16 H 2.438369 2.120242 2.439077 3.055807 1.075785 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 -0.973104 1.205897 -0.257174 2 1 0 -0.810340 1.276483 -1.316195 3 1 0 -1.291263 2.127300 0.197780 4 6 0 -0.974215 -1.206018 -0.256828 5 1 0 -1.295883 -2.126337 0.198032 6 1 0 -0.819282 -1.277082 -1.317145 7 6 0 -1.409035 0.000651 0.275991 8 1 0 -1.803573 0.000665 1.276821 9 6 0 0.973775 -1.206346 0.256800 10 1 0 0.818684 -1.277358 1.317098 11 1 0 1.295281 -2.126756 -0.197986 12 6 0 0.973491 1.205598 0.257154 13 1 0 1.292025 2.126862 -0.197830 14 1 0 0.810684 1.276316 1.316158 15 6 0 1.409054 0.000190 -0.275954 16 1 0 1.803873 0.000077 -1.276669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5932280 4.0572106 2.4801716 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 232.0617108138 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: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDchair_ts_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000001 0.004423 0.000149 Ang= -0.51 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) = -231.619277718 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 0.000308829 -0.000105243 0.000654892 2 1 -0.000794964 -0.000186522 0.000406141 3 1 -0.000623715 0.000070266 0.000063354 4 6 0.000570308 0.000127669 0.000470759 5 1 -0.000431883 -0.000086023 -0.000070027 6 1 -0.000138529 0.000207860 0.000300681 7 6 -0.001713883 0.000047202 -0.000826290 8 1 0.000046741 -0.000074660 -0.000125823 9 6 -0.000564824 0.000119242 -0.000477274 10 1 0.000142163 0.000208059 -0.000300954 11 1 0.000425130 -0.000083963 0.000074297 12 6 -0.000308014 -0.000103292 -0.000648311 13 1 0.000620909 0.000070527 -0.000065115 14 1 0.000795093 -0.000183582 -0.000407392 15 6 0.001722051 0.000046570 0.000820629 16 1 -0.000055409 -0.000074110 0.000130434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722051 RMS 0.000513429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002012273 RMS 0.000358513 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 --- -0.05124 0.00831 0.01462 0.02002 0.02398 Eigenvalues --- 0.02483 0.03550 0.04529 0.06014 0.06163 Eigenvalues --- 0.06224 0.06399 0.07047 0.07105 0.07283 Eigenvalues --- 0.07750 0.08006 0.08016 0.08449 0.08598 Eigenvalues --- 0.09240 0.09588 0.11503 0.14497 0.14763 Eigenvalues --- 0.15125 0.16978 0.22075 0.36484 0.36485 Eigenvalues --- 0.36681 0.36684 0.36708 0.36713 0.36828 Eigenvalues --- 0.36832 0.36902 0.36906 0.44145 0.47297 Eigenvalues --- 0.49062 0.49610 Eigenvectors required to have negative eigenvalues: R8 R4 A18 A12 A24 1 0.64662 -0.57948 -0.11494 -0.11494 0.10425 A6 R7 R12 D17 D36 1 0.10409 -0.09331 -0.09329 -0.09281 -0.09268 RFO step: Lambda0=5.991296809D-06 Lambda=-9.65426370D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00518036 RMS(Int)= 0.00001082 Iteration 2 RMS(Cart)= 0.00000814 RMS(Int)= 0.00000726 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02915 0.00031 0.00000 0.00081 0.00081 2.02995 R2 2.03283 0.00009 0.00000 0.00017 0.00017 2.03300 R3 2.62319 0.00063 0.00000 0.00168 0.00168 2.62487 R4 3.80477 0.00201 0.00000 0.01189 0.01189 3.81666 R5 2.03298 0.00008 0.00000 0.00012 0.00012 2.03309 R6 2.02944 0.00029 0.00000 0.00069 0.00069 2.03013 R7 2.62462 0.00065 0.00000 0.00007 0.00008 2.62470 R8 3.80698 0.00089 0.00000 0.02020 0.02020 3.82718 R9 2.03294 0.00010 0.00000 0.00027 0.00027 2.03322 R10 2.02944 0.00029 0.00000 0.00069 0.00069 2.03013 R11 2.03297 0.00008 0.00000 0.00012 0.00012 2.03310 R12 2.62463 0.00065 0.00000 0.00007 0.00007 2.62470 R13 2.03284 0.00009 0.00000 0.00016 0.00016 2.03300 R14 2.02914 0.00031 0.00000 0.00081 0.00081 2.02995 R15 2.62320 0.00063 0.00000 0.00167 0.00167 2.62487 R16 2.03294 0.00010 0.00000 0.00028 0.00028 2.03322 A1 1.98847 -0.00009 0.00000 -0.00188 -0.00191 1.98656 A2 2.07543 0.00001 0.00000 -0.00071 -0.00073 2.07470 A3 1.67639 0.00044 0.00000 0.00647 0.00647 1.68286 A4 2.08101 -0.00038 0.00000 -0.00377 -0.00378 2.07723 A5 1.74979 0.00042 0.00000 0.00386 0.00386 1.75365 A6 1.77764 0.00000 0.00000 0.00152 0.00152 1.77916 A7 1.98666 0.00000 0.00000 0.00006 0.00006 1.98672 A8 2.07993 -0.00034 0.00000 -0.00280 -0.00280 2.07713 A9 1.75299 0.00015 0.00000 0.00191 0.00191 1.75489 A10 2.07307 0.00013 0.00000 0.00225 0.00226 2.07533 A11 1.68325 0.00003 0.00000 -0.00062 -0.00062 1.68262 A12 1.77732 0.00023 0.00000 -0.00027 -0.00027 1.77704 A13 2.10444 -0.00036 0.00000 -0.00148 -0.00149 2.10295 A14 2.06291 0.00012 0.00000 0.00001 0.00001 2.06292 A15 2.06204 0.00019 0.00000 0.00075 0.00075 2.06280 A16 1.68312 0.00003 0.00000 -0.00057 -0.00057 1.68255 A17 1.75314 0.00015 0.00000 0.00183 0.00183 1.75497 A18 1.77737 0.00023 0.00000 -0.00030 -0.00030 1.77707 A19 1.98664 0.00000 0.00000 0.00008 0.00008 1.98671 A20 2.07306 0.00013 0.00000 0.00228 0.00228 2.07534 A21 2.07992 -0.00034 0.00000 -0.00280 -0.00280 2.07711 A22 1.74986 0.00042 0.00000 0.00382 0.00383 1.75369 A23 1.67633 0.00045 0.00000 0.00649 0.00649 1.68282 A24 1.77766 0.00000 0.00000 0.00153 0.00153 1.77918 A25 1.98846 -0.00009 0.00000 -0.00187 -0.00190 1.98656 A26 2.08097 -0.00037 0.00000 -0.00375 -0.00376 2.07721 A27 2.07547 0.00001 0.00000 -0.00073 -0.00076 2.07472 A28 2.10447 -0.00036 0.00000 -0.00150 -0.00150 2.10297 A29 2.06206 0.00019 0.00000 0.00074 0.00074 2.06280 A30 2.06291 0.00012 0.00000 0.00000 0.00000 2.06292 D1 0.61711 0.00063 0.00000 0.00890 0.00890 0.62601 D2 -2.87727 0.00051 0.00000 0.00679 0.00678 -2.87048 D3 -3.09773 -0.00026 0.00000 -0.00367 -0.00366 -3.10139 D4 -0.30892 -0.00037 0.00000 -0.00579 -0.00578 -0.31470 D5 -1.19496 0.00010 0.00000 0.00047 0.00047 -1.19449 D6 1.59385 -0.00002 0.00000 -0.00164 -0.00164 1.59221 D7 0.98977 -0.00008 0.00000 -0.00347 -0.00347 0.98630 D8 3.00916 0.00003 0.00000 -0.00299 -0.00299 3.00618 D9 -1.15748 0.00018 0.00000 -0.00137 -0.00136 -1.15884 D10 -1.02963 -0.00018 0.00000 -0.00394 -0.00395 -1.03358 D11 0.98976 -0.00008 0.00000 -0.00346 -0.00347 0.98629 D12 3.10630 0.00007 0.00000 -0.00184 -0.00184 3.10446 D13 3.10628 0.00007 0.00000 -0.00183 -0.00183 3.10445 D14 -1.15751 0.00018 0.00000 -0.00134 -0.00134 -1.15885 D15 0.95903 0.00032 0.00000 0.00028 0.00028 0.95931 D16 3.10019 0.00018 0.00000 0.00035 0.00035 3.10054 D17 0.31121 0.00031 0.00000 0.00261 0.00261 0.31382 D18 -0.62503 -0.00023 0.00000 -0.00051 -0.00051 -0.62555 D19 2.86918 -0.00010 0.00000 0.00175 0.00175 2.87092 D20 1.19419 -0.00001 0.00000 -0.00063 -0.00063 1.19357 D21 -1.59478 0.00012 0.00000 0.00163 0.00163 -1.59315 D22 -0.98842 0.00014 0.00000 0.00256 0.00256 -0.98586 D23 1.03150 0.00018 0.00000 0.00288 0.00288 1.03438 D24 -3.10446 -0.00006 0.00000 0.00042 0.00042 -3.10405 D25 -3.00836 0.00010 0.00000 0.00225 0.00225 -3.00611 D26 -0.98844 0.00014 0.00000 0.00257 0.00257 -0.98587 D27 1.15878 -0.00010 0.00000 0.00011 0.00011 1.15889 D28 1.15875 -0.00010 0.00000 0.00014 0.00014 1.15888 D29 -3.10452 -0.00006 0.00000 0.00046 0.00046 -3.10406 D30 -0.95730 -0.00030 0.00000 -0.00200 -0.00201 -0.95930 D31 1.19410 -0.00001 0.00000 -0.00059 -0.00059 1.19350 D32 -1.59508 0.00012 0.00000 0.00179 0.00179 -1.59329 D33 -0.62501 -0.00023 0.00000 -0.00053 -0.00053 -0.62554 D34 2.86900 -0.00010 0.00000 0.00185 0.00185 2.87085 D35 3.10031 0.00018 0.00000 0.00027 0.00027 3.10058 D36 0.31113 0.00031 0.00000 0.00265 0.00265 0.31378 D37 -1.19484 0.00009 0.00000 0.00042 0.00042 -1.19442 D38 1.59417 -0.00003 0.00000 -0.00181 -0.00182 1.59235 D39 -3.09769 -0.00026 0.00000 -0.00369 -0.00369 -3.10138 D40 -0.30868 -0.00038 0.00000 -0.00593 -0.00592 -0.31460 D41 0.61718 0.00063 0.00000 0.00887 0.00886 0.62604 D42 -2.87700 0.00051 0.00000 0.00663 0.00663 -2.87037 Item Value Threshold Converged? Maximum Force 0.002012 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.019063 0.001800 NO RMS Displacement 0.005181 0.001200 NO Predicted change in Energy=-4.527684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982344 -1.205515 0.235436 2 1 0 -0.850889 -1.277744 1.299118 3 1 0 -1.294699 -2.125168 -0.227224 4 6 0 -0.984321 1.206180 0.236235 5 1 0 -1.297588 2.125619 -0.226351 6 1 0 -0.852367 1.278410 1.299949 7 6 0 -1.407625 0.000217 -0.307452 8 1 0 -1.778348 0.000334 -1.317499 9 6 0 0.985043 1.205619 -0.236283 10 1 0 0.853050 1.277918 -1.299987 11 1 0 1.298905 2.124875 0.226264 12 6 0 0.981691 -1.206088 -0.235430 13 1 0 1.293560 -2.125892 0.227260 14 1 0 0.850150 -1.278299 -1.299102 15 6 0 1.407689 -0.000579 0.307395 16 1 0 1.778547 -0.000655 1.317392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074206 0.000000 3 H 1.075816 1.801337 0.000000 4 C 2.411696 2.705070 3.377722 0.000000 5 H 3.377733 3.756258 4.250788 1.075867 0.000000 6 H 2.705544 2.556154 3.756628 1.074298 1.801548 7 C 1.389022 2.127018 2.129895 1.388930 2.129793 8 H 2.121156 3.056199 2.437288 2.120998 2.436919 9 C 3.147491 3.448941 4.036267 2.025258 2.461077 10 H 3.448715 4.023701 4.164690 2.396051 2.548830 11 H 4.036791 4.165387 4.999530 2.461143 2.635647 12 C 2.019691 2.391302 2.454940 3.147493 4.036764 13 H 2.454975 2.543010 2.627859 4.036277 4.999516 14 H 2.391263 3.105524 2.542929 3.448939 4.165361 15 C 2.677556 2.777740 3.478879 2.680120 3.481971 16 H 3.200756 2.923222 4.042800 3.202935 4.045589 6 7 8 9 10 6 H 0.000000 7 C 2.127398 0.000000 8 H 3.056461 1.075933 0.000000 9 C 2.396119 2.680097 3.202822 0.000000 10 H 3.109360 2.779981 2.925198 1.074298 0.000000 11 H 2.548976 3.482001 4.045537 1.075868 1.801546 12 C 3.448752 2.677534 3.200647 2.411709 2.705572 13 H 4.164726 3.478888 4.042739 3.377724 3.756655 14 H 4.023729 2.777682 2.923053 2.705112 2.556219 15 C 2.780077 2.881671 3.576466 1.388931 2.127406 16 H 2.925410 3.576564 4.426528 2.121002 3.056464 11 12 13 14 15 11 H 0.000000 12 C 3.377736 0.000000 13 H 4.250771 1.075818 0.000000 14 H 3.756291 1.074204 1.801335 0.000000 15 C 2.129782 1.389023 2.129883 2.127029 0.000000 16 H 2.436903 2.121156 2.437259 3.056196 1.075932 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 -0.976805 1.205768 -0.256213 2 1 0 -0.822798 1.277971 -1.316867 3 1 0 -1.298636 2.125506 0.199734 4 6 0 -0.979463 -1.205927 -0.257098 5 1 0 -1.302736 -2.125280 0.198724 6 1 0 -0.824999 -1.278182 -1.317775 7 6 0 -1.413853 0.000152 0.277511 8 1 0 -1.805915 0.000131 1.279468 9 6 0 0.979437 -1.205942 0.257083 10 1 0 0.824892 -1.278215 1.317747 11 1 0 1.302773 -2.125284 -0.198720 12 6 0 0.976802 1.205766 0.256202 13 1 0 1.298681 2.125485 -0.199752 14 1 0 0.822751 1.278003 1.316846 15 6 0 1.413868 0.000140 -0.277487 16 1 0 1.806064 0.000121 -1.279391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927602 4.0270874 2.4696073 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 231.7147303139 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: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDchair_ts_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000638 -0.000081 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) = -231.619320906 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 0.000677060 -0.000558639 0.000238073 2 1 -0.000072922 -0.000005237 0.000055565 3 1 -0.000174027 -0.000104536 0.000011939 4 6 -0.000359290 -0.000136778 -0.000008661 5 1 0.000035924 0.000091171 -0.000033573 6 1 0.000177509 -0.000038373 -0.000093349 7 6 0.000262532 0.000753501 -0.000245050 8 1 0.000040424 -0.000000539 0.000043819 9 6 0.000360917 -0.000138616 0.000008023 10 1 -0.000174369 -0.000039079 0.000093304 11 1 -0.000039594 0.000091849 0.000034108 12 6 -0.000675956 -0.000558118 -0.000236239 13 1 0.000172430 -0.000104904 -0.000012719 14 1 0.000073785 -0.000004246 -0.000056165 15 6 -0.000260500 0.000752453 0.000243042 16 1 -0.000043924 0.000000091 -0.000042117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000753501 RMS 0.000271931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000673635 RMS 0.000135843 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 --- -0.05917 0.00812 0.01441 0.02031 0.02399 Eigenvalues --- 0.02456 0.03555 0.04528 0.06030 0.06055 Eigenvalues --- 0.06228 0.06314 0.07045 0.07089 0.07317 Eigenvalues --- 0.07715 0.07997 0.08005 0.08200 0.08504 Eigenvalues --- 0.09250 0.10661 0.11519 0.14748 0.15112 Eigenvalues --- 0.15202 0.16974 0.22075 0.36484 0.36491 Eigenvalues --- 0.36679 0.36683 0.36707 0.36711 0.36822 Eigenvalues --- 0.36828 0.36902 0.36931 0.44176 0.47257 Eigenvalues --- 0.49064 0.49649 Eigenvectors required to have negative eigenvalues: R8 R4 A18 A12 D39 1 -0.64111 0.55872 0.11408 0.11392 0.10376 D3 R15 R3 A24 A6 1 0.10371 -0.10202 -0.10201 -0.09976 -0.09967 RFO step: Lambda0=2.695305665D-06 Lambda=-6.39394414D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00153997 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02995 0.00005 0.00000 0.00011 0.00011 2.03006 R2 2.03300 0.00013 0.00000 0.00035 0.00035 2.03335 R3 2.62487 0.00067 0.00000 0.00057 0.00057 2.62544 R4 3.81666 -0.00036 0.00000 0.00146 0.00146 3.81812 R5 2.03309 0.00008 0.00000 0.00024 0.00024 2.03333 R6 2.03013 -0.00007 0.00000 -0.00012 -0.00012 2.03000 R7 2.62470 -0.00018 0.00000 0.00061 0.00061 2.62531 R8 3.82718 -0.00021 0.00000 -0.00867 -0.00867 3.81851 R9 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03308 R10 2.03013 -0.00007 0.00000 -0.00013 -0.00013 2.03000 R11 2.03310 0.00008 0.00000 0.00024 0.00024 2.03334 R12 2.62470 -0.00018 0.00000 0.00061 0.00061 2.62531 R13 2.03300 0.00013 0.00000 0.00035 0.00035 2.03335 R14 2.02995 0.00005 0.00000 0.00011 0.00011 2.03006 R15 2.62487 0.00067 0.00000 0.00057 0.00057 2.62545 R16 2.03322 -0.00005 0.00000 -0.00014 -0.00014 2.03308 A1 1.98656 -0.00003 0.00000 -0.00026 -0.00026 1.98631 A2 2.07470 -0.00006 0.00000 0.00013 0.00013 2.07483 A3 1.68286 0.00016 0.00000 0.00067 0.00067 1.68353 A4 2.07723 0.00004 0.00000 -0.00023 -0.00023 2.07700 A5 1.75365 0.00007 0.00000 0.00153 0.00153 1.75518 A6 1.77916 -0.00013 0.00000 -0.00144 -0.00144 1.77772 A7 1.98672 0.00002 0.00000 -0.00019 -0.00019 1.98653 A8 2.07713 0.00005 0.00000 0.00004 0.00004 2.07717 A9 1.75489 -0.00002 0.00000 -0.00014 -0.00014 1.75476 A10 2.07533 0.00001 0.00000 -0.00018 -0.00018 2.07515 A11 1.68262 -0.00011 0.00000 0.00023 0.00023 1.68285 A12 1.77704 -0.00002 0.00000 0.00048 0.00048 1.77752 A13 2.10295 0.00012 0.00000 0.00062 0.00062 2.10357 A14 2.06292 -0.00006 0.00000 -0.00027 -0.00027 2.06264 A15 2.06280 -0.00003 0.00000 -0.00022 -0.00022 2.06258 A16 1.68255 -0.00011 0.00000 0.00028 0.00028 1.68283 A17 1.75497 -0.00003 0.00000 -0.00019 -0.00019 1.75478 A18 1.77707 -0.00002 0.00000 0.00046 0.00046 1.77753 A19 1.98671 0.00002 0.00000 -0.00019 -0.00019 1.98653 A20 2.07534 0.00001 0.00000 -0.00019 -0.00019 2.07516 A21 2.07711 0.00006 0.00000 0.00005 0.00005 2.07716 A22 1.75369 0.00007 0.00000 0.00151 0.00151 1.75520 A23 1.68282 0.00016 0.00000 0.00069 0.00069 1.68351 A24 1.77918 -0.00013 0.00000 -0.00146 -0.00146 1.77773 A25 1.98656 -0.00003 0.00000 -0.00026 -0.00026 1.98630 A26 2.07721 0.00005 0.00000 -0.00022 -0.00022 2.07699 A27 2.07472 -0.00006 0.00000 0.00012 0.00012 2.07483 A28 2.10297 0.00012 0.00000 0.00061 0.00061 2.10358 A29 2.06280 -0.00003 0.00000 -0.00023 -0.00023 2.06258 A30 2.06292 -0.00006 0.00000 -0.00028 -0.00028 2.06264 D1 0.62601 -0.00006 0.00000 -0.00014 -0.00014 0.62586 D2 -2.87048 0.00003 0.00000 0.00021 0.00021 -2.87027 D3 -3.10139 -0.00016 0.00000 -0.00090 -0.00090 -3.10229 D4 -0.31470 -0.00007 0.00000 -0.00055 -0.00055 -0.31524 D5 -1.19449 -0.00014 0.00000 -0.00009 -0.00009 -1.19457 D6 1.59221 -0.00005 0.00000 0.00026 0.00026 1.59247 D7 0.98630 -0.00001 0.00000 -0.00076 -0.00076 0.98554 D8 3.00618 0.00001 0.00000 -0.00053 -0.00053 3.00565 D9 -1.15884 -0.00004 0.00000 -0.00057 -0.00056 -1.15941 D10 -1.03358 -0.00003 0.00000 -0.00100 -0.00100 -1.03458 D11 0.98629 -0.00001 0.00000 -0.00076 -0.00076 0.98553 D12 3.10446 -0.00006 0.00000 -0.00080 -0.00080 3.10366 D13 3.10445 -0.00006 0.00000 -0.00079 -0.00079 3.10366 D14 -1.15885 -0.00004 0.00000 -0.00056 -0.00056 -1.15941 D15 0.95931 -0.00009 0.00000 -0.00060 -0.00060 0.95871 D16 3.10054 0.00001 0.00000 0.00139 0.00139 3.10194 D17 0.31382 -0.00008 0.00000 0.00105 0.00105 0.31488 D18 -0.62555 0.00016 0.00000 0.00072 0.00072 -0.62482 D19 2.87092 0.00008 0.00000 0.00038 0.00038 2.87130 D20 1.19357 0.00002 0.00000 0.00123 0.00123 1.19480 D21 -1.59315 -0.00006 0.00000 0.00089 0.00089 -1.59226 D22 -0.98586 -0.00002 0.00000 -0.00018 -0.00018 -0.98604 D23 1.03438 -0.00003 0.00000 -0.00035 -0.00035 1.03403 D24 -3.10405 0.00001 0.00000 -0.00020 -0.00020 -3.10424 D25 -3.00611 0.00000 0.00000 -0.00001 -0.00001 -3.00612 D26 -0.98587 -0.00002 0.00000 -0.00018 -0.00018 -0.98605 D27 1.15889 0.00003 0.00000 -0.00003 -0.00003 1.15886 D28 1.15888 0.00003 0.00000 -0.00002 -0.00002 1.15887 D29 -3.10406 0.00001 0.00000 -0.00018 -0.00018 -3.10424 D30 -0.95930 0.00006 0.00000 -0.00003 -0.00003 -0.95933 D31 1.19350 0.00003 0.00000 0.00127 0.00127 1.19477 D32 -1.59329 -0.00006 0.00000 0.00098 0.00098 -1.59231 D33 -0.62554 0.00016 0.00000 0.00071 0.00071 -0.62483 D34 2.87085 0.00008 0.00000 0.00042 0.00042 2.87127 D35 3.10058 0.00001 0.00000 0.00136 0.00136 3.10194 D36 0.31378 -0.00008 0.00000 0.00108 0.00108 0.31486 D37 -1.19442 -0.00015 0.00000 -0.00013 -0.00013 -1.19455 D38 1.59235 -0.00006 0.00000 0.00017 0.00017 1.59252 D39 -3.10138 -0.00016 0.00000 -0.00091 -0.00091 -3.10229 D40 -0.31460 -0.00007 0.00000 -0.00061 -0.00061 -0.31522 D41 0.62604 -0.00006 0.00000 -0.00017 -0.00017 0.62587 D42 -2.87037 0.00003 0.00000 0.00013 0.00013 -2.87024 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.004529 0.001800 NO RMS Displacement 0.001540 0.001200 NO Predicted change in Energy=-1.849599D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982664 -1.206141 0.235732 2 1 0 -0.851692 -1.278657 1.299512 3 1 0 -1.296818 -2.125428 -0.226871 4 6 0 -0.982008 1.206528 0.236003 5 1 0 -1.295278 2.126190 -0.226433 6 1 0 -0.849971 1.278750 1.299641 7 6 0 -1.406204 0.000411 -0.307472 8 1 0 -1.776627 0.000676 -1.317553 9 6 0 0.982746 1.205963 -0.236065 10 1 0 0.850727 1.278245 -1.299700 11 1 0 1.296564 2.125451 0.226347 12 6 0 0.982023 -1.206712 -0.235731 13 1 0 1.295671 -2.126160 0.226897 14 1 0 0.850986 -1.279194 -1.299505 15 6 0 1.406264 -0.000385 0.307428 16 1 0 1.776734 -0.000306 1.317490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074263 0.000000 3 H 1.076003 1.801389 0.000000 4 C 2.412669 2.706322 3.378652 0.000000 5 H 3.378721 3.757428 4.251619 1.075994 0.000000 6 H 2.706325 2.557408 3.757438 1.074232 1.801487 7 C 1.389325 2.127416 2.130177 1.389254 2.130213 8 H 2.121197 3.056342 2.437237 2.121093 2.437221 9 C 3.147011 3.449130 4.036665 2.020670 2.456889 10 H 3.448340 4.023914 4.165081 2.392163 2.544847 11 H 4.036642 4.165890 5.000101 2.456909 2.631094 12 C 2.020464 2.392626 2.457078 3.147011 4.036635 13 H 2.457096 2.545571 2.631901 4.036671 5.000100 14 H 2.392606 3.107090 2.545529 3.449125 4.165882 15 C 2.676932 2.777873 3.479646 2.676861 3.479318 16 H 3.199768 2.922863 4.043256 3.199487 4.042640 6 7 8 9 10 6 H 0.000000 7 C 2.127524 0.000000 8 H 3.056447 1.075860 0.000000 9 C 2.392183 2.676852 3.199448 0.000000 10 H 3.106275 2.776889 2.921555 1.074232 0.000000 11 H 2.544892 3.479327 4.042623 1.075995 1.801486 12 C 3.448346 2.676924 3.199730 2.412675 2.706341 13 H 4.165089 3.479653 4.043237 3.378654 3.757452 14 H 4.023915 2.777845 2.922797 2.706339 2.557439 15 C 2.776917 2.878903 3.573703 1.389254 2.127528 16 H 2.921623 3.573737 4.423779 2.121093 3.056447 11 12 13 14 15 11 H 0.000000 12 C 3.378722 0.000000 13 H 4.251611 1.076004 0.000000 14 H 3.757442 1.074262 1.801388 0.000000 15 C 2.130208 1.389326 2.130173 2.127421 0.000000 16 H 2.437211 2.121197 2.437226 3.056342 1.075860 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 -0.977121 1.206371 -0.256536 2 1 0 -0.823574 1.278864 -1.317295 3 1 0 -1.300763 2.125742 0.199311 4 6 0 -0.977146 -1.206298 -0.256839 5 1 0 -1.300425 -2.125877 0.198825 6 1 0 -0.822579 -1.278544 -1.317435 7 6 0 -1.412441 -0.000067 0.277531 8 1 0 -1.804224 -0.000240 1.279520 9 6 0 0.977143 -1.206300 0.256834 10 1 0 0.822552 -1.278558 1.317426 11 1 0 1.300445 -2.125871 -0.198829 12 6 0 0.977114 1.206375 0.256531 13 1 0 1.300775 2.125740 -0.199316 14 1 0 0.823544 1.278881 1.317285 15 6 0 1.412447 -0.000066 -0.277522 16 1 0 1.804277 -0.000237 -1.279492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897707 4.0337319 2.4712843 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 231.7496324341 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: "\\ic.ac.uk\homes\hd1311\Desktop\Y3physical computational lab\HDchair_ts_D.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000015 -0.000002 Ang= 0.00 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) = -231.619322300 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 0.000066196 0.000005009 0.000016137 2 1 0.000036369 0.000021603 -0.000011319 3 1 -0.000014635 0.000013250 -0.000003027 4 6 -0.000015298 -0.000063962 -0.000005630 5 1 -0.000034684 -0.000014872 0.000007975 6 1 -0.000017124 -0.000025429 0.000004129 7 6 -0.000015795 0.000066523 -0.000035240 8 1 0.000006152 -0.000002057 -0.000002113 9 6 0.000016135 -0.000064144 0.000005996 10 1 0.000017910 -0.000025919 -0.000004356 11 1 0.000033477 -0.000014691 -0.000008055 12 6 -0.000065564 0.000005244 -0.000015414 13 1 0.000013666 0.000013208 0.000002859 14 1 -0.000035529 0.000022153 0.000010947 15 6 0.000015926 0.000066057 0.000034321 16 1 -0.000007202 -0.000001970 0.000002789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066523 RMS 0.000028591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089293 RMS 0.000022836 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 --- -0.05441 0.00765 0.01534 0.01925 0.02399 Eigenvalues --- 0.02470 0.03554 0.04529 0.05748 0.06032 Eigenvalues --- 0.06204 0.06232 0.07046 0.07165 0.07377 Eigenvalues --- 0.07748 0.07988 0.08005 0.08316 0.08788 Eigenvalues --- 0.09248 0.10640 0.11517 0.14751 0.15113 Eigenvalues --- 0.15523 0.16975 0.22075 0.36484 0.36491 Eigenvalues --- 0.36682 0.36688 0.36709 0.36714 0.36827 Eigenvalues --- 0.36828 0.36902 0.36932 0.44167 0.47325 Eigenvalues --- 0.49064 0.49750 Eigenvectors required to have negative eigenvalues: R8 R4 A18 A12 R15 1 -0.62347 0.55174 0.11462 0.11454 -0.10478 R3 D39 D3 D40 D4 1 -0.10474 0.10282 0.10266 0.10142 0.10056 RFO step: Lambda0=8.769215502D-08 Lambda=-4.07511853D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035309 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03004 R2 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R3 2.62544 -0.00002 0.00000 -0.00012 -0.00012 2.62533 R4 3.81812 -0.00007 0.00000 -0.00023 -0.00023 3.81789 R5 2.03333 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R6 2.03000 0.00000 0.00000 0.00001 0.00001 2.03002 R7 2.62531 -0.00009 0.00000 -0.00008 -0.00008 2.62523 R8 3.81851 0.00006 0.00000 -0.00088 -0.00088 3.81763 R9 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R10 2.03000 0.00000 0.00000 0.00001 0.00001 2.03002 R11 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R12 2.62531 -0.00009 0.00000 -0.00008 -0.00008 2.62523 R13 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R14 2.03006 -0.00001 0.00000 -0.00002 -0.00002 2.03004 R15 2.62545 -0.00002 0.00000 -0.00012 -0.00012 2.62533 R16 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 A1 1.98631 0.00001 0.00000 0.00018 0.00018 1.98648 A2 2.07483 0.00001 0.00000 0.00001 0.00001 2.07484 A3 1.68353 -0.00003 0.00000 -0.00032 -0.00032 1.68321 A4 2.07700 -0.00002 0.00000 -0.00007 -0.00007 2.07693 A5 1.75518 0.00000 0.00000 0.00012 0.00012 1.75530 A6 1.77772 0.00002 0.00000 0.00000 0.00000 1.77772 A7 1.98653 0.00001 0.00000 -0.00002 -0.00002 1.98651 A8 2.07717 -0.00003 0.00000 -0.00015 -0.00015 2.07702 A9 1.75476 0.00003 0.00000 0.00041 0.00041 1.75516 A10 2.07515 0.00000 0.00000 -0.00034 -0.00034 2.07481 A11 1.68285 0.00000 0.00000 0.00034 0.00034 1.68319 A12 1.77752 0.00000 0.00000 0.00018 0.00018 1.77770 A13 2.10357 -0.00003 0.00000 -0.00048 -0.00048 2.10309 A14 2.06264 0.00001 0.00000 0.00020 0.00020 2.06284 A15 2.06258 0.00002 0.00000 0.00025 0.00025 2.06282 A16 1.68283 0.00000 0.00000 0.00035 0.00035 1.68318 A17 1.75478 0.00003 0.00000 0.00039 0.00039 1.75517 A18 1.77753 0.00000 0.00000 0.00017 0.00017 1.77771 A19 1.98653 0.00001 0.00000 -0.00002 -0.00002 1.98651 A20 2.07516 0.00000 0.00000 -0.00035 -0.00035 2.07481 A21 2.07716 -0.00003 0.00000 -0.00015 -0.00015 2.07702 A22 1.75520 0.00000 0.00000 0.00011 0.00011 1.75531 A23 1.68351 -0.00002 0.00000 -0.00031 -0.00031 1.68320 A24 1.77773 0.00002 0.00000 0.00000 0.00000 1.77772 A25 1.98630 0.00001 0.00000 0.00018 0.00018 1.98648 A26 2.07699 -0.00002 0.00000 -0.00007 -0.00007 2.07692 A27 2.07483 0.00001 0.00000 0.00000 0.00000 2.07484 A28 2.10358 -0.00003 0.00000 -0.00048 -0.00048 2.10309 A29 2.06258 0.00002 0.00000 0.00025 0.00025 2.06282 A30 2.06264 0.00001 0.00000 0.00020 0.00020 2.06284 D1 0.62586 -0.00002 0.00000 -0.00045 -0.00045 0.62542 D2 -2.87027 -0.00002 0.00000 -0.00050 -0.00050 -2.87078 D3 -3.10229 -0.00001 0.00000 -0.00018 -0.00018 -3.10247 D4 -0.31524 -0.00001 0.00000 -0.00024 -0.00024 -0.31548 D5 -1.19457 -0.00001 0.00000 -0.00006 -0.00006 -1.19464 D6 1.59247 0.00000 0.00000 -0.00012 -0.00012 1.59236 D7 0.98554 0.00000 0.00000 0.00064 0.00064 0.98618 D8 3.00565 0.00001 0.00000 0.00077 0.00077 3.00642 D9 -1.15941 0.00002 0.00000 0.00067 0.00067 -1.15874 D10 -1.03458 -0.00001 0.00000 0.00051 0.00051 -1.03407 D11 0.98553 0.00000 0.00000 0.00064 0.00064 0.98617 D12 3.10366 0.00001 0.00000 0.00054 0.00054 3.10420 D13 3.10366 0.00001 0.00000 0.00055 0.00055 3.10421 D14 -1.15941 0.00002 0.00000 0.00067 0.00067 -1.15874 D15 0.95871 0.00003 0.00000 0.00058 0.00058 0.95929 D16 3.10194 0.00002 0.00000 0.00057 0.00057 3.10250 D17 0.31488 0.00002 0.00000 0.00063 0.00063 0.31551 D18 -0.62482 -0.00002 0.00000 -0.00037 -0.00037 -0.62520 D19 2.87130 -0.00002 0.00000 -0.00031 -0.00031 2.87099 D20 1.19480 -0.00002 0.00000 0.00002 0.00002 1.19481 D21 -1.59226 -0.00001 0.00000 0.00008 0.00008 -1.59218 D22 -0.98604 -0.00001 0.00000 -0.00060 -0.00060 -0.98664 D23 1.03403 0.00001 0.00000 -0.00044 -0.00044 1.03359 D24 -3.10424 -0.00001 0.00000 -0.00039 -0.00039 -3.10463 D25 -3.00612 -0.00002 0.00000 -0.00076 -0.00076 -3.00688 D26 -0.98605 -0.00001 0.00000 -0.00060 -0.00060 -0.98665 D27 1.15886 -0.00002 0.00000 -0.00055 -0.00055 1.15831 D28 1.15887 -0.00003 0.00000 -0.00055 -0.00055 1.15832 D29 -3.10424 -0.00001 0.00000 -0.00039 -0.00039 -3.10463 D30 -0.95933 -0.00003 0.00000 -0.00034 -0.00034 -0.95967 D31 1.19477 -0.00001 0.00000 0.00003 0.00003 1.19480 D32 -1.59231 -0.00001 0.00000 0.00011 0.00011 -1.59220 D33 -0.62483 -0.00002 0.00000 -0.00037 -0.00037 -0.62520 D34 2.87127 -0.00002 0.00000 -0.00029 -0.00029 2.87098 D35 3.10194 0.00001 0.00000 0.00056 0.00056 3.10251 D36 0.31486 0.00002 0.00000 0.00064 0.00064 0.31550 D37 -1.19455 -0.00001 0.00000 -0.00008 -0.00008 -1.19463 D38 1.59252 0.00000 0.00000 -0.00015 -0.00015 1.59238 D39 -3.10229 -0.00001 0.00000 -0.00019 -0.00019 -3.10247 D40 -0.31522 -0.00001 0.00000 -0.00025 -0.00025 -0.31547 D41 0.62587 -0.00002 0.00000 -0.00045 -0.00045 0.62542 D42 -2.87024 -0.00002 0.00000 -0.00052 -0.00052 -2.87077 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001222 0.001800 YES RMS Displacement 0.000353 0.001200 YES Predicted change in Energy=-1.598846D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,12) 2.0205 -DE/DX = -0.0001 ! ! R5 R(4,5) 1.076 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3893 -DE/DX = -0.0001 ! ! R8 R(4,9) 2.0207 -DE/DX = 0.0001 ! ! R9 R(7,8) 1.0759 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,15) 1.3893 -DE/DX = -0.0001 ! ! R13 R(12,13) 1.076 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0743 -DE/DX = 0.0 ! ! R15 R(12,15) 1.3893 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0759 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8069 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.8788 -DE/DX = 0.0 ! ! A3 A(2,1,12) 96.4592 -DE/DX = 0.0 ! ! A4 A(3,1,7) 119.0032 -DE/DX = 0.0 ! ! A5 A(3,1,12) 100.5644 -DE/DX = 0.0 ! ! A6 A(7,1,12) 101.8558 -DE/DX = 0.0 ! ! A7 A(5,4,6) 113.8197 -DE/DX = 0.0 ! ! A8 A(5,4,7) 119.0132 -DE/DX = 0.0 ! ! A9 A(5,4,9) 100.5401 -DE/DX = 0.0 ! ! A10 A(6,4,7) 118.8972 -DE/DX = 0.0 ! ! A11 A(6,4,9) 96.4204 -DE/DX = 0.0 ! ! A12 A(7,4,9) 101.8446 -DE/DX = 0.0 ! ! A13 A(1,7,4) 120.5258 -DE/DX = 0.0 ! ! A14 A(1,7,8) 118.1808 -DE/DX = 0.0 ! ! A15 A(4,7,8) 118.177 -DE/DX = 0.0 ! ! A16 A(4,9,10) 96.4191 -DE/DX = 0.0 ! ! A17 A(4,9,11) 100.5414 -DE/DX = 0.0 ! ! A18 A(4,9,15) 101.845 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8195 -DE/DX = 0.0 ! ! A20 A(10,9,15) 118.8976 -DE/DX = 0.0 ! ! A21 A(11,9,15) 119.0127 -DE/DX = 0.0 ! ! A22 A(1,12,13) 100.5656 -DE/DX = 0.0 ! ! A23 A(1,12,14) 96.4579 -DE/DX = 0.0 ! ! A24 A(1,12,15) 101.8562 -DE/DX = 0.0 ! ! A25 A(13,12,14) 113.8068 -DE/DX = 0.0 ! ! A26 A(13,12,15) 119.0027 -DE/DX = 0.0 ! ! A27 A(14,12,15) 118.8793 -DE/DX = 0.0 ! ! A28 A(9,15,12) 120.5262 -DE/DX = 0.0 ! ! A29 A(9,15,16) 118.1771 -DE/DX = 0.0 ! ! A30 A(12,15,16) 118.1807 -DE/DX = 0.0 ! ! D1 D(2,1,7,4) 35.8594 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) -164.4546 -DE/DX = 0.0 ! ! D3 D(3,1,7,4) -177.748 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) -18.062 -DE/DX = 0.0 ! ! D5 D(12,1,7,4) -68.4441 -DE/DX = 0.0 ! ! D6 D(12,1,7,8) 91.242 -DE/DX = 0.0 ! ! D7 D(2,1,12,13) 56.4672 -DE/DX = 0.0 ! ! D8 D(2,1,12,14) 172.2111 -DE/DX = 0.0 ! ! D9 D(2,1,12,15) -66.4292 -DE/DX = 0.0 ! ! D10 D(3,1,12,13) -59.277 -DE/DX = 0.0 ! ! D11 D(3,1,12,14) 56.4669 -DE/DX = 0.0 ! ! D12 D(3,1,12,15) 177.8266 -DE/DX = 0.0 ! ! D13 D(7,1,12,13) 177.8266 -DE/DX = 0.0 ! ! D14 D(7,1,12,14) -66.4294 -DE/DX = 0.0 ! ! D15 D(7,1,12,15) 54.9302 -DE/DX = 0.0 ! ! D16 D(5,4,7,1) 177.7279 -DE/DX = 0.0 ! ! D17 D(5,4,7,8) 18.0411 -DE/DX = 0.0 ! ! D18 D(6,4,7,1) -35.7998 -DE/DX = 0.0 ! ! D19 D(6,4,7,8) 164.5134 -DE/DX = 0.0 ! ! D20 D(9,4,7,1) 68.4568 -DE/DX = 0.0 ! ! D21 D(9,4,7,8) -91.23 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) -56.496 -DE/DX = 0.0 ! ! D23 D(5,4,9,11) 59.2458 -DE/DX = 0.0 ! ! D24 D(5,4,9,15) -177.8599 -DE/DX = 0.0 ! ! D25 D(6,4,9,10) -172.2381 -DE/DX = 0.0 ! ! D26 D(6,4,9,11) -56.4962 -DE/DX = 0.0 ! ! D27 D(6,4,9,15) 66.398 -DE/DX = 0.0 ! ! D28 D(7,4,9,10) 66.3982 -DE/DX = 0.0 ! ! D29 D(7,4,9,11) -177.86 -DE/DX = 0.0 ! ! D30 D(7,4,9,15) -54.9657 -DE/DX = 0.0 ! ! D31 D(4,9,15,12) 68.4553 -DE/DX = 0.0 ! ! D32 D(4,9,15,16) -91.2328 -DE/DX = 0.0 ! ! D33 D(10,9,15,12) -35.8002 -DE/DX = 0.0 ! ! D34 D(10,9,15,16) 164.5117 -DE/DX = 0.0 ! ! D35 D(11,9,15,12) 177.7281 -DE/DX = 0.0 ! ! D36 D(11,9,15,16) 18.0399 -DE/DX = 0.0 ! ! D37 D(1,12,15,9) -68.4426 -DE/DX = 0.0 ! ! D38 D(1,12,15,16) 91.2448 -DE/DX = 0.0 ! ! D39 D(13,12,15,9) -177.748 -DE/DX = 0.0 ! ! D40 D(13,12,15,16) -18.0606 -DE/DX = 0.0 ! ! D41 D(14,12,15,9) 35.8598 -DE/DX = 0.0 ! ! D42 D(14,12,15,16) -164.4528 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.982664 -1.206141 0.235732 2 1 0 -0.851692 -1.278657 1.299512 3 1 0 -1.296818 -2.125428 -0.226871 4 6 0 -0.982008 1.206528 0.236003 5 1 0 -1.295278 2.126190 -0.226433 6 1 0 -0.849971 1.278750 1.299641 7 6 0 -1.406204 0.000411 -0.307472 8 1 0 -1.776627 0.000676 -1.317553 9 6 0 0.982746 1.205963 -0.236065 10 1 0 0.850727 1.278245 -1.299700 11 1 0 1.296564 2.125451 0.226347 12 6 0 0.982023 -1.206712 -0.235731 13 1 0 1.295671 -2.126160 0.226897 14 1 0 0.850986 -1.279194 -1.299505 15 6 0 1.406264 -0.000385 0.307428 16 1 0 1.776734 -0.000306 1.317490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074263 0.000000 3 H 1.076003 1.801389 0.000000 4 C 2.412669 2.706322 3.378652 0.000000 5 H 3.378721 3.757428 4.251619 1.075994 0.000000 6 H 2.706325 2.557408 3.757438 1.074232 1.801487 7 C 1.389325 2.127416 2.130177 1.389254 2.130213 8 H 2.121197 3.056342 2.437237 2.121093 2.437221 9 C 3.147011 3.449130 4.036665 2.020670 2.456889 10 H 3.448340 4.023914 4.165081 2.392163 2.544847 11 H 4.036642 4.165890 5.000101 2.456909 2.631094 12 C 2.020464 2.392626 2.457078 3.147011 4.036635 13 H 2.457096 2.545571 2.631901 4.036671 5.000100 14 H 2.392606 3.107090 2.545529 3.449125 4.165882 15 C 2.676932 2.777873 3.479646 2.676861 3.479318 16 H 3.199768 2.922863 4.043256 3.199487 4.042640 6 7 8 9 10 6 H 0.000000 7 C 2.127524 0.000000 8 H 3.056447 1.075860 0.000000 9 C 2.392183 2.676852 3.199448 0.000000 10 H 3.106275 2.776889 2.921555 1.074232 0.000000 11 H 2.544892 3.479327 4.042623 1.075995 1.801486 12 C 3.448346 2.676924 3.199730 2.412675 2.706341 13 H 4.165089 3.479653 4.043237 3.378654 3.757452 14 H 4.023915 2.777845 2.922797 2.706339 2.557439 15 C 2.776917 2.878903 3.573703 1.389254 2.127528 16 H 2.921623 3.573737 4.423779 2.121093 3.056447 11 12 13 14 15 11 H 0.000000 12 C 3.378722 0.000000 13 H 4.251611 1.076004 0.000000 14 H 3.757442 1.074262 1.801388 0.000000 15 C 2.130208 1.389326 2.130173 2.127421 0.000000 16 H 2.437211 2.121197 2.437226 3.056342 1.075860 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 -0.977121 1.206371 -0.256536 2 1 0 -0.823574 1.278864 -1.317295 3 1 0 -1.300763 2.125742 0.199311 4 6 0 -0.977146 -1.206298 -0.256839 5 1 0 -1.300425 -2.125877 0.198825 6 1 0 -0.822579 -1.278544 -1.317435 7 6 0 -1.412441 -0.000067 0.277531 8 1 0 -1.804224 -0.000240 1.279520 9 6 0 0.977143 -1.206300 0.256834 10 1 0 0.822552 -1.278558 1.317426 11 1 0 1.300445 -2.125871 -0.198829 12 6 0 0.977114 1.206375 0.256531 13 1 0 1.300775 2.125740 -0.199316 14 1 0 0.823544 1.278881 1.317285 15 6 0 1.412447 -0.000066 -0.277522 16 1 0 1.804277 -0.000237 -1.279492 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897707 4.0337319 2.4712843 ********************************************************************** 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 -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10049 -1.03222 -0.95524 -0.87205 Alpha occ. eigenvalues -- -0.76462 -0.74762 -0.65466 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57227 -0.52887 -0.50789 -0.50754 -0.50302 Alpha occ. eigenvalues -- -0.47893 -0.33709 -0.28106 Alpha virt. eigenvalues -- 0.14417 0.20672 0.27998 0.28794 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34110 0.37752 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53031 0.53981 Alpha virt. eigenvalues -- 0.57309 0.57363 0.87996 0.88833 0.89376 Alpha virt. eigenvalues -- 0.93607 0.97942 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07487 1.09163 1.12136 1.14690 1.20028 Alpha virt. eigenvalues -- 1.26116 1.28951 1.29577 1.31539 1.33175 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40629 1.41960 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48823 1.61273 1.62747 1.67667 Alpha virt. eigenvalues -- 1.77723 1.95828 2.00057 2.28260 2.30782 Alpha virt. eigenvalues -- 2.75361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372910 0.397056 0.387628 -0.112742 0.003382 0.000561 2 H 0.397056 0.474422 -0.024094 0.000555 -0.000042 0.001851 3 H 0.387628 -0.024094 0.471813 0.003384 -0.000062 -0.000042 4 C -0.112742 0.000555 0.003384 5.373115 0.387631 0.397070 5 H 0.003382 -0.000042 -0.000062 0.387631 0.471755 -0.024080 6 H 0.000561 0.001851 -0.000042 0.397070 -0.024080 0.474339 7 C 0.438350 -0.049713 -0.044483 0.438603 -0.044481 -0.049687 8 H -0.042391 0.002275 -0.002382 -0.042407 -0.002378 0.002274 9 C -0.018453 0.000459 0.000187 0.093135 -0.010552 -0.020996 10 H 0.000461 -0.000005 -0.000011 -0.020998 -0.000564 0.000959 11 H 0.000187 -0.000011 0.000000 -0.010551 -0.000292 -0.000564 12 C 0.093540 -0.020980 -0.010560 -0.018453 0.000187 0.000461 13 H -0.010558 -0.000562 -0.000291 0.000187 0.000000 -0.000011 14 H -0.020982 0.000957 -0.000563 0.000459 -0.000011 -0.000005 15 C -0.055787 -0.006371 0.001084 -0.055788 0.001085 -0.006387 16 H 0.000221 0.000396 -0.000016 0.000216 -0.000016 0.000398 7 8 9 10 11 12 1 C 0.438350 -0.042391 -0.018453 0.000461 0.000187 0.093540 2 H -0.049713 0.002275 0.000459 -0.000005 -0.000011 -0.020980 3 H -0.044483 -0.002382 0.000187 -0.000011 0.000000 -0.010560 4 C 0.438603 -0.042407 0.093135 -0.020998 -0.010551 -0.018453 5 H -0.044481 -0.002378 -0.010552 -0.000564 -0.000292 0.000187 6 H -0.049687 0.002274 -0.020996 0.000959 -0.000564 0.000461 7 C 5.303608 0.407694 -0.055790 -0.006387 0.001085 -0.055789 8 H 0.407694 0.468777 0.000216 0.000398 -0.000016 0.000221 9 C -0.055790 0.000216 5.373115 0.397071 0.387631 -0.112739 10 H -0.006387 0.000398 0.397071 0.474340 -0.024080 0.000561 11 H 0.001085 -0.000016 0.387631 -0.024080 0.471757 0.003382 12 C -0.055789 0.000221 -0.112739 0.000561 0.003382 5.372910 13 H 0.001085 -0.000016 0.003384 -0.000042 -0.000062 0.387627 14 H -0.006371 0.000396 0.000555 0.001851 -0.000042 0.397056 15 C -0.052699 0.000010 0.438602 -0.049687 -0.044482 0.438349 16 H 0.000010 0.000004 -0.042407 0.002274 -0.002378 -0.042391 13 14 15 16 1 C -0.010558 -0.020982 -0.055787 0.000221 2 H -0.000562 0.000957 -0.006371 0.000396 3 H -0.000291 -0.000563 0.001084 -0.000016 4 C 0.000187 0.000459 -0.055788 0.000216 5 H 0.000000 -0.000011 0.001085 -0.000016 6 H -0.000011 -0.000005 -0.006387 0.000398 7 C 0.001085 -0.006371 -0.052699 0.000010 8 H -0.000016 0.000396 0.000010 0.000004 9 C 0.003384 0.000555 0.438602 -0.042407 10 H -0.000042 0.001851 -0.049687 0.002274 11 H -0.000062 -0.000042 -0.044482 -0.002378 12 C 0.387627 0.397056 0.438349 -0.042391 13 H 0.471815 -0.024094 -0.044484 -0.002382 14 H -0.024094 0.474423 -0.049712 0.002275 15 C -0.044484 -0.049712 5.303603 0.407695 16 H -0.002382 0.002275 0.407695 0.468776 Mulliken charges: 1 1 C -0.433382 2 H 0.223806 3 H 0.218407 4 C -0.433417 5 H 0.218438 6 H 0.223858 7 C -0.225034 8 H 0.207325 9 C -0.433419 10 H 0.223859 11 H 0.218437 12 C -0.433383 13 H 0.218405 14 H 0.223807 15 C -0.225033 16 H 0.207326 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008831 4 C 0.008879 7 C -0.017709 9 C 0.008877 12 C 0.008829 15 C -0.017707 Electronic spatial extent (au): = 569.9439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0008 Z= 0.0000 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6387 ZZ= -36.8766 XY= 0.0000 XZ= -2.0246 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4132 YY= 3.3255 ZZ= 2.0877 XY= 0.0000 XZ= -2.0246 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -0.0077 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0057 XXZ= -0.0004 XZZ= -0.0001 YZZ= -0.0001 YYZ= 0.0001 XYZ= 0.0030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6732 YYYY= -308.2962 ZZZZ= -86.4866 XXXY= -0.0001 XXXZ= -13.2336 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6497 ZZZY= 0.0000 XXYY= -111.5090 XXZZ= -73.4629 YYZZ= -68.8245 XXYZ= 0.0000 YYXZ= -4.0256 ZZXY= 0.0000 N-N= 2.317496324341D+02 E-N=-1.001839439325D+03 KE= 2.312260351563D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RHF|3-21G|C6H10|HD1311|07-Feb-2014| 0||# opt=(ts,modredundant) hf/3-21g geom=connectivity||Title Card Requ ired||0,1|C,-0.9826640824,-1.2061411083,0.2357319389|H,-0.8516922426,- 1.278657294,1.2995123314|H,-1.2968177181,-2.1254282713,-0.2268708587|C ,-0.9820077459,1.2065279674,0.2360032743|H,-1.2952777955,2.126190107,- 0.2264328098|H,-0.8499708458,1.278749755,1.2996409914|C,-1.4062040251, 0.0004111041,-0.3074722544|H,-1.7766265681,0.0006763521,-1.3175527618| C,0.9827459536,1.2059630637,-0.2360646947|H,0.8507266569,1.2782450303, -1.2997001728|H,1.2965642447,2.1254510094,0.226347469|C,0.9820230548,- 1.2067118443,-0.2357311721|H,1.2956705981,-2.1261601242,0.226896562|H, 0.8509860068,-1.2791937464,-1.2995053271|C,1.4062642177,-0.0003848175, 0.3074276478|H,1.7767341307,-0.000305943,1.3174902366||Version=EM64W-G 09RevD.01|State=1-A|HF=-231.6193223|RMSD=3.416e-009|RMSF=2.859e-005|Di pole=0.0000061,0.000328,0.0000024|Quadrupole=-4.0859712,2.4724523,1.61 35189,0.0018956,1.3855076,-0.0004082|PG=C01 [X(C6H10)]||@ HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 07 15:53:18 2014.