Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3520. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\DFT\K K_DFT_but_et.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- KK_but_et_noeigen_DFT --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.29376 -0.69709 -0.29069 C -0.42809 -1.41252 0.494 C -0.4278 1.41247 0.49413 C -1.29363 0.69734 -0.29062 H -1.82922 -1.20596 -1.07096 H -0.12375 -1.04404 1.45223 H -0.3567 2.47842 0.38097 H -1.82902 1.20641 -1.07081 H -0.3572 -2.47845 0.3806 H -0.12351 1.04374 1.45229 C 1.52966 0.68786 -0.23046 C 1.52969 -0.68803 -0.23024 H 1.42377 1.22271 -1.15207 H 2.03764 1.2209 0.55108 H 2.03761 -1.22076 0.55155 H 1.4239 -1.22322 -1.15166 Add virtual bond connecting atoms C11 and C3 Dist= 4.18D+00. Add virtual bond connecting atoms C12 and C2 Dist= 4.18D+00. Add virtual bond connecting atoms H14 and H10 Dist= 4.44D+00. Add virtual bond connecting atoms H15 and H6 Dist= 4.44D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.37 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3944 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0745 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0708 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.2096 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.37 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0743 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0708 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.2095 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0745 calculate D2E/DX2 analytically ! ! R12 R(6,15) 2.3482 calculate D2E/DX2 analytically ! ! R13 R(10,14) 2.3482 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3759 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0738 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0738 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.4743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.9146 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.2735 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.8265 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.9592 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 101.5898 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 114.6537 calculate D2E/DX2 analytically ! ! A8 A(6,2,12) 85.9087 calculate D2E/DX2 analytically ! ! A9 A(9,2,12) 103.4307 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.9619 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 120.8232 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 101.5872 calculate D2E/DX2 analytically ! ! A13 A(7,3,10) 114.6538 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 103.4284 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 85.9147 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.4718 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 118.2746 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 118.9163 calculate D2E/DX2 analytically ! ! A19 A(2,6,15) 83.8267 calculate D2E/DX2 analytically ! ! A20 A(3,10,14) 83.808 calculate D2E/DX2 analytically ! ! A21 A(3,11,12) 109.1425 calculate D2E/DX2 analytically ! ! A22 A(3,11,13) 91.7669 calculate D2E/DX2 analytically ! ! A23 A(3,11,14) 91.0093 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 119.9752 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 119.7551 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 115.1672 calculate D2E/DX2 analytically ! ! A27 A(2,12,11) 109.1428 calculate D2E/DX2 analytically ! ! A28 A(2,12,15) 91.0201 calculate D2E/DX2 analytically ! ! A29 A(2,12,16) 91.7551 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 119.7527 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 119.9775 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 115.1676 calculate D2E/DX2 analytically ! ! A33 A(10,14,11) 78.8426 calculate D2E/DX2 analytically ! ! A34 A(6,15,12) 78.845 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 33.3566 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -171.8682 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -58.7965 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -160.0781 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -5.3029 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) 107.7688 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0007 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 166.6507 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.6478 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0022 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,15) -122.3088 calculate D2E/DX2 analytically ! ! D12 D(9,2,6,15) 81.6613 calculate D2E/DX2 analytically ! ! D13 D(12,2,6,15) -21.2469 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,11) 50.5375 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,15) 172.6491 calculate D2E/DX2 analytically ! ! D16 D(1,2,12,16) -72.1319 calculate D2E/DX2 analytically ! ! D17 D(6,2,12,11) -70.1112 calculate D2E/DX2 analytically ! ! D18 D(6,2,12,15) 52.0004 calculate D2E/DX2 analytically ! ! D19 D(6,2,12,16) 167.2194 calculate D2E/DX2 analytically ! ! D20 D(9,2,12,11) 175.5032 calculate D2E/DX2 analytically ! ! D21 D(9,2,12,15) -62.3853 calculate D2E/DX2 analytically ! ! D22 D(9,2,12,16) 52.8338 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 171.8732 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) 5.3065 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,1) -33.3529 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,8) 160.0804 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,1) 58.8051 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,8) -107.7617 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,14) 122.3203 calculate D2E/DX2 analytically ! ! D30 D(7,3,10,14) -81.6503 calculate D2E/DX2 analytically ! ! D31 D(11,3,10,14) 21.2579 calculate D2E/DX2 analytically ! ! D32 D(4,3,11,12) -50.5725 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,13) 72.0994 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,14) -172.682 calculate D2E/DX2 analytically ! ! D35 D(7,3,11,12) -175.539 calculate D2E/DX2 analytically ! ! D36 D(7,3,11,13) -52.8671 calculate D2E/DX2 analytically ! ! D37 D(7,3,11,14) 62.3515 calculate D2E/DX2 analytically ! ! D38 D(10,3,11,12) 70.0739 calculate D2E/DX2 analytically ! ! D39 D(10,3,11,13) -167.2542 calculate D2E/DX2 analytically ! ! D40 D(10,3,11,14) -52.0356 calculate D2E/DX2 analytically ! ! D41 D(2,6,15,12) 49.3004 calculate D2E/DX2 analytically ! ! D42 D(3,10,14,11) -49.3311 calculate D2E/DX2 analytically ! ! D43 D(3,11,12,2) 0.0185 calculate D2E/DX2 analytically ! ! D44 D(3,11,12,15) -102.6978 calculate D2E/DX2 analytically ! ! D45 D(3,11,12,16) 103.7667 calculate D2E/DX2 analytically ! ! D46 D(13,11,12,2) -103.7431 calculate D2E/DX2 analytically ! ! D47 D(13,11,12,15) 153.5406 calculate D2E/DX2 analytically ! ! D48 D(13,11,12,16) 0.005 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,2) 102.7223 calculate D2E/DX2 analytically ! ! D50 D(14,11,12,15) 0.006 calculate D2E/DX2 analytically ! ! D51 D(14,11,12,16) -153.5296 calculate D2E/DX2 analytically ! ! D52 D(3,11,14,10) 21.4388 calculate D2E/DX2 analytically ! ! D53 D(12,11,14,10) -91.3819 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,10) 113.8661 calculate D2E/DX2 analytically ! ! D55 D(2,12,15,6) -21.4282 calculate D2E/DX2 analytically ! ! D56 D(11,12,15,6) 91.3992 calculate D2E/DX2 analytically ! ! D57 D(16,12,15,6) -113.8475 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.293755 -0.697092 -0.290687 2 6 0 -0.428090 -1.412515 0.493995 3 6 0 -0.427799 1.412474 0.494134 4 6 0 -1.293625 0.697342 -0.290621 5 1 0 -1.829223 -1.205964 -1.070956 6 1 0 -0.123746 -1.044039 1.452234 7 1 0 -0.356699 2.478418 0.380966 8 1 0 -1.829023 1.206405 -1.070813 9 1 0 -0.357198 -2.478449 0.380604 10 1 0 -0.123512 1.043735 1.452289 11 6 0 1.529664 0.687859 -0.230459 12 6 0 1.529685 -0.688025 -0.230236 13 1 0 1.423774 1.222712 -1.152065 14 1 0 2.037638 1.220898 0.551084 15 1 0 2.037606 -1.220757 0.551552 16 1 0 1.423895 -1.223217 -1.151655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370012 0.000000 3 C 2.411658 2.824989 0.000000 4 C 1.394434 2.411694 1.370003 0.000000 5 H 1.074475 2.110665 3.357039 2.125644 0.000000 6 H 2.127691 1.070804 2.654216 2.727374 3.049813 7 H 3.378321 3.893229 1.074290 2.121578 4.225053 8 H 2.125655 3.357079 2.110676 1.074475 2.412369 9 H 2.121557 1.074290 3.893219 3.378326 2.427571 10 H 2.727254 2.654102 1.070803 2.127648 3.786471 11 C 3.145379 2.961284 2.209471 2.823946 3.946533 12 C 2.824102 2.209588 2.961174 3.145468 3.501048 13 H 3.436944 3.617089 2.484815 2.898682 4.060423 14 H 3.935155 3.608038 2.473525 3.475614 4.844924 15 H 3.475854 2.473811 3.607690 3.935157 4.193461 16 H 2.898913 2.484723 3.617217 3.437272 3.254165 6 7 8 9 10 6 H 0.000000 7 H 3.689117 0.000000 8 H 3.786586 2.427636 0.000000 9 H 1.805664 4.956867 4.225048 0.000000 10 H 2.087774 1.805665 3.049799 3.689024 0.000000 11 C 2.926549 2.671761 3.500837 3.736195 2.385640 12 C 2.385641 3.736091 3.946689 2.671904 2.926251 13 H 3.783563 2.664032 3.253853 4.384008 3.034598 14 H 3.257851 2.709824 4.193069 4.410155 2.348218 15 H 2.348169 4.409727 4.844998 2.710369 3.257251 16 H 3.034392 4.384238 4.060920 2.663779 3.783393 11 12 13 14 15 11 C 0.000000 12 C 1.375884 0.000000 13 H 1.070812 2.124124 0.000000 14 H 1.073768 2.124256 1.810400 0.000000 15 H 2.124232 1.073769 3.041322 2.441655 0.000000 16 H 2.124147 1.070810 2.445929 3.041332 1.810404 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 1.293754 0.697093 -0.290687 2 6 0 0.428088 1.412515 0.493995 3 6 0 0.427800 -1.412474 0.494134 4 6 0 1.293626 -0.697341 -0.290621 5 1 0 1.829222 1.205966 -1.070956 6 1 0 0.123745 1.044039 1.452234 7 1 0 0.356702 -2.478418 0.380966 8 1 0 1.829024 -1.206403 -1.070813 9 1 0 0.357195 2.478449 0.380604 10 1 0 0.123513 -1.043735 1.452289 11 6 0 -1.529663 -0.687861 -0.230459 12 6 0 -1.529686 0.688023 -0.230236 13 1 0 -1.423773 -1.222714 -1.152065 14 1 0 -2.037637 -1.220900 0.551084 15 1 0 -2.037608 1.220755 0.551552 16 1 0 -1.423897 1.223215 -1.151655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4453265 3.6242682 2.3546456 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5557309595 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.07D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541806431 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573669. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.27D-01 1.62D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.86D-02 4.12D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-04 1.99D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.64D-07 6.62D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.77D-10 2.14D-06. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.01D-13 4.51D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 246 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -10.18074 -10.18072 -10.17627 -10.17563 -10.16901 Alpha occ. eigenvalues -- -10.16845 -0.80731 -0.74323 -0.71520 -0.61983 Alpha occ. eigenvalues -- -0.57897 -0.51665 -0.49068 -0.46346 -0.42391 Alpha occ. eigenvalues -- -0.40333 -0.40160 -0.36372 -0.35180 -0.33964 Alpha occ. eigenvalues -- -0.33773 -0.22350 -0.21707 Alpha virt. eigenvalues -- -0.00174 0.02415 0.09852 0.11367 0.13414 Alpha virt. eigenvalues -- 0.14705 0.14956 0.15640 0.17866 0.20862 Alpha virt. eigenvalues -- 0.21011 0.24406 0.25671 0.29872 0.32888 Alpha virt. eigenvalues -- 0.36932 0.43759 0.46843 0.50454 0.51889 Alpha virt. eigenvalues -- 0.55747 0.57412 0.58053 0.61528 0.63538 Alpha virt. eigenvalues -- 0.64403 0.66056 0.68461 0.68690 0.74343 Alpha virt. eigenvalues -- 0.75700 0.82611 0.86003 0.87130 0.87373 Alpha virt. eigenvalues -- 0.87827 0.89469 0.90266 0.94889 0.96971 Alpha virt. eigenvalues -- 0.97345 1.00162 1.01671 1.07248 1.08595 Alpha virt. eigenvalues -- 1.13577 1.17068 1.25147 1.29559 1.40138 Alpha virt. eigenvalues -- 1.41249 1.49525 1.54275 1.62273 1.62526 Alpha virt. eigenvalues -- 1.74230 1.77836 1.82423 1.94722 1.95033 Alpha virt. eigenvalues -- 1.97541 1.99791 2.01560 2.05902 2.07011 Alpha virt. eigenvalues -- 2.10679 2.15528 2.21659 2.22353 2.26464 Alpha virt. eigenvalues -- 2.29187 2.29595 2.45493 2.55654 2.59646 Alpha virt. eigenvalues -- 2.62023 2.63214 2.69926 2.71704 2.88787 Alpha virt. eigenvalues -- 3.08402 4.14086 4.25029 4.28584 4.30657 Alpha virt. eigenvalues -- 4.44026 4.54824 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.780175 0.562446 -0.043284 0.562805 0.372350 -0.028866 2 C 0.562446 5.097497 -0.033849 -0.043283 -0.062757 0.371858 3 C -0.043284 -0.033849 5.097496 0.562448 0.007348 0.006610 4 C 0.562805 -0.043283 0.562448 4.780167 -0.046954 -0.015165 5 H 0.372350 -0.062757 0.007348 -0.046954 0.620873 0.005891 6 H -0.028866 0.371858 0.006610 -0.015165 0.005891 0.565408 7 H 0.006043 0.000482 0.364080 -0.027379 -0.000177 -0.000090 8 H -0.046953 0.007348 -0.062759 0.372351 -0.008762 -0.000023 9 H -0.027379 0.364082 0.000482 0.006042 -0.007862 -0.043857 10 H -0.015169 0.006612 0.371858 -0.028866 -0.000023 0.005671 11 C -0.026833 -0.017228 0.105384 -0.017296 -0.000097 -0.007534 12 C -0.017290 0.105369 -0.017233 -0.026832 0.000706 -0.015824 13 H 0.000495 0.000815 -0.009169 -0.003030 -0.000010 -0.000005 14 H 0.000738 0.001051 -0.010152 0.000330 0.000008 0.000592 15 H 0.000331 -0.010144 0.001050 0.000738 -0.000063 -0.003350 16 H -0.003031 -0.009166 0.000816 0.000495 0.000570 0.001273 7 8 9 10 11 12 1 C 0.006043 -0.046953 -0.027379 -0.015169 -0.026833 -0.017290 2 C 0.000482 0.007348 0.364082 0.006612 -0.017228 0.105369 3 C 0.364080 -0.062759 0.000482 0.371858 0.105384 -0.017233 4 C -0.027379 0.372351 0.006042 -0.028866 -0.017296 -0.026832 5 H -0.000177 -0.008762 -0.007862 -0.000023 -0.000097 0.000706 6 H -0.000090 -0.000023 -0.043857 0.005671 -0.007534 -0.015824 7 H 0.573240 -0.007861 -0.000010 -0.043857 -0.006007 0.001220 8 H -0.007861 0.620871 -0.000177 0.005892 0.000705 -0.000097 9 H -0.000010 -0.000177 0.573240 -0.000090 0.001220 -0.006005 10 H -0.043857 0.005892 -0.000090 0.565418 -0.015829 -0.007539 11 C -0.006007 0.000705 0.001220 -0.015829 5.025671 0.567639 12 C 0.001220 -0.000097 -0.006005 -0.007539 0.567639 5.025682 13 H -0.001054 0.000571 -0.000032 0.001274 0.384785 -0.034894 14 H 0.000418 -0.000063 -0.000035 -0.003351 0.378500 -0.038690 15 H -0.000035 0.000008 0.000418 0.000593 -0.038694 0.378501 16 H -0.000032 -0.000010 -0.001054 -0.000005 -0.034891 0.384788 13 14 15 16 1 C 0.000495 0.000738 0.000331 -0.003031 2 C 0.000815 0.001051 -0.010144 -0.009166 3 C -0.009169 -0.010152 0.001050 0.000816 4 C -0.003030 0.000330 0.000738 0.000495 5 H -0.000010 0.000008 -0.000063 0.000570 6 H -0.000005 0.000592 -0.003350 0.001273 7 H -0.001054 0.000418 -0.000035 -0.000032 8 H 0.000571 -0.000063 0.000008 -0.000010 9 H -0.000032 -0.000035 0.000418 -0.001054 10 H 0.001274 -0.003351 0.000593 -0.000005 11 C 0.384785 0.378500 -0.038694 -0.034891 12 C -0.034894 -0.038690 0.378501 0.384788 13 H 0.553330 -0.042910 0.005168 -0.008613 14 H -0.042910 0.570744 -0.008889 0.005167 15 H 0.005168 -0.008889 0.570754 -0.042911 16 H -0.008613 0.005167 -0.042911 0.553319 Mulliken charges: 1 1 C -0.076578 2 C -0.341134 3 C -0.341127 4 C -0.076571 5 H 0.118958 6 H 0.157411 7 H 0.141019 8 H 0.118959 9 H 0.141016 10 H 0.157412 11 C -0.299494 12 C -0.299503 13 H 0.153278 14 H 0.146542 15 H 0.146526 16 H 0.153285 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042380 2 C -0.042707 3 C -0.042696 4 C 0.042388 11 C 0.000327 12 C 0.000308 APT charges: 1 1 C -0.484550 2 C -0.816232 3 C -0.816186 4 C -0.484540 5 H 0.476755 6 H 0.328287 7 H 0.515299 8 H 0.476762 9 H 0.515299 10 H 0.328257 11 C -0.877710 12 C -0.877737 13 H 0.400408 14 H 0.457726 15 H 0.457714 16 H 0.400448 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007795 2 C 0.027354 3 C 0.027370 4 C -0.007778 11 C -0.019576 12 C -0.019575 Electronic spatial extent (au): = 595.0761 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4274 Y= -0.0001 Z= 0.0098 Tot= 0.4275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6242 YY= -35.6335 ZZ= -36.6148 XY= 0.0004 XZ= -2.5159 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0000 YY= 1.9907 ZZ= 1.0094 XY= 0.0004 XZ= -2.5159 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3909 YYY= -0.0005 ZZZ= 0.1845 XYY= -1.0920 XXY= -0.0009 XXZ= -1.6205 XZZ= -1.0681 YZZ= 0.0003 YYZ= -1.2590 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -407.5829 YYYY= -305.5657 ZZZZ= -101.9760 XXXY= 0.0014 XXXZ= -15.7455 YYYX= 0.0021 YYYZ= -0.0026 ZZZX= -2.6981 ZZZY= 0.0015 XXYY= -117.7053 XXZZ= -79.6105 YYZZ= -70.3904 XXYZ= 0.0000 YYXZ= -4.0594 ZZXY= -0.0005 N-N= 2.275557309595D+02 E-N=-9.974935209188D+02 KE= 2.325061626606D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.262 -0.001 131.415 -10.283 0.001 72.719 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008133807 0.006257004 -0.001413664 2 6 0.010676176 -0.003337852 -0.000911394 3 6 0.010682602 0.003341199 -0.000909571 4 6 -0.008142597 -0.006261640 -0.001414197 5 1 -0.005155196 -0.004828910 -0.007578812 6 1 0.001779413 0.002562071 0.009258916 7 1 -0.000074411 0.009507324 0.000136193 8 1 -0.005153650 0.004830332 -0.007578319 9 1 -0.000074267 -0.009507576 0.000136067 10 1 0.001781574 -0.002561386 0.009260041 11 6 -0.004853750 0.008310131 0.003203353 12 6 -0.004852397 -0.008309450 0.003202377 13 1 0.000299143 0.004963553 -0.008500391 14 1 0.005461899 0.004643388 0.005803121 15 1 0.005456321 -0.004645008 0.005806444 16 1 0.000302946 -0.004963181 -0.008500164 ------------------------------------------------------------------- Cartesian Forces: Max 0.010682602 RMS 0.005815078 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018657107 RMS 0.004321075 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03082 0.00145 0.00633 0.00709 0.01014 Eigenvalues --- 0.01329 0.01527 0.01711 0.01904 0.02225 Eigenvalues --- 0.02280 0.02294 0.02594 0.02837 0.03007 Eigenvalues --- 0.03707 0.04557 0.04661 0.05092 0.05192 Eigenvalues --- 0.05785 0.05893 0.05956 0.07117 0.10653 Eigenvalues --- 0.12462 0.12572 0.16367 0.33103 0.33822 Eigenvalues --- 0.35738 0.36766 0.38154 0.38451 0.38818 Eigenvalues --- 0.38830 0.39006 0.39488 0.39617 0.48517 Eigenvalues --- 0.48630 0.53595 Eigenvectors required to have negative eigenvalues: R10 R6 D51 D47 D1 1 0.52945 0.52941 -0.17964 0.17955 -0.16869 D25 D4 D26 D57 D54 1 0.16866 -0.14797 0.14793 0.13500 -0.13499 RFO step: Lambda0=7.674697635D-04 Lambda=-4.72574869D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02700402 RMS(Int)= 0.00014247 Iteration 2 RMS(Cart)= 0.00011156 RMS(Int)= 0.00007629 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58895 0.01865 0.00000 0.02335 0.02331 2.61226 R2 2.63510 0.00835 0.00000 0.02309 0.02301 2.65811 R3 2.03046 0.01036 0.00000 0.02615 0.02615 2.05662 R4 2.02353 0.00905 0.00000 0.02366 0.02370 2.04723 R5 2.03011 0.00941 0.00000 0.02337 0.02337 2.05348 R6 4.17552 0.00050 0.00000 0.10853 0.10873 4.28424 R7 2.58893 0.01866 0.00000 0.02337 0.02333 2.61226 R8 2.03011 0.00941 0.00000 0.02337 0.02337 2.05348 R9 2.02353 0.00905 0.00000 0.02367 0.02371 2.04723 R10 4.17530 0.00050 0.00000 0.10856 0.10875 4.28405 R11 2.03046 0.01036 0.00000 0.02615 0.02615 2.05661 R12 4.43740 0.00091 0.00000 0.04332 0.04315 4.48055 R13 4.43749 0.00091 0.00000 0.04333 0.04316 4.48065 R14 2.60004 0.01843 0.00000 0.01829 0.01837 2.61842 R15 2.02354 0.00977 0.00000 0.02403 0.02403 2.04757 R16 2.02913 0.00837 0.00000 0.02241 0.02240 2.05153 R17 2.02913 0.00837 0.00000 0.02241 0.02240 2.05153 R18 2.02354 0.00977 0.00000 0.02403 0.02403 2.04756 A1 2.12013 -0.00014 0.00000 0.00852 0.00850 2.12863 A2 2.07545 0.00016 0.00000 -0.00375 -0.00374 2.07171 A3 2.06426 -0.00014 0.00000 -0.00545 -0.00545 2.05881 A4 2.10882 0.00011 0.00000 -0.00169 -0.00166 2.10716 A5 2.09368 0.00005 0.00000 0.00232 0.00215 2.09583 A6 1.77308 0.00034 0.00000 0.00971 0.00950 1.78258 A7 2.00109 -0.00058 0.00000 -0.00213 -0.00202 1.99907 A8 1.49939 -0.00071 0.00000 -0.02233 -0.02220 1.47719 A9 1.80521 0.00129 0.00000 0.01402 0.01401 1.81922 A10 2.09373 0.00005 0.00000 0.00229 0.00212 2.09585 A11 2.10876 0.00011 0.00000 -0.00166 -0.00163 2.10713 A12 1.77303 0.00033 0.00000 0.00973 0.00952 1.78255 A13 2.00109 -0.00058 0.00000 -0.00214 -0.00202 1.99906 A14 1.80517 0.00129 0.00000 0.01404 0.01403 1.81919 A15 1.49949 -0.00071 0.00000 -0.02236 -0.02222 1.47727 A16 2.12008 -0.00014 0.00000 0.00854 0.00852 2.12860 A17 2.06428 -0.00014 0.00000 -0.00546 -0.00546 2.05882 A18 2.07548 0.00016 0.00000 -0.00377 -0.00376 2.07172 A19 1.46305 -0.00001 0.00000 0.02406 0.02403 1.48708 A20 1.46273 -0.00001 0.00000 0.02414 0.02411 1.48683 A21 1.90490 0.00107 0.00000 -0.00055 -0.00056 1.90434 A22 1.60164 -0.00022 0.00000 -0.00709 -0.00709 1.59454 A23 1.58841 -0.00023 0.00000 -0.00819 -0.00812 1.58029 A24 2.09396 -0.00023 0.00000 0.00106 0.00108 2.09504 A25 2.09012 -0.00005 0.00000 0.00520 0.00513 2.09525 A26 2.01005 -0.00002 0.00000 0.00056 0.00047 2.01052 A27 1.90490 0.00107 0.00000 -0.00055 -0.00056 1.90434 A28 1.58860 -0.00023 0.00000 -0.00827 -0.00819 1.58041 A29 1.60143 -0.00022 0.00000 -0.00703 -0.00704 1.59439 A30 2.09008 -0.00005 0.00000 0.00523 0.00516 2.09523 A31 2.09400 -0.00023 0.00000 0.00105 0.00106 2.09506 A32 2.01005 -0.00002 0.00000 0.00057 0.00047 2.01053 A33 1.37606 -0.00021 0.00000 0.01002 0.00989 1.38595 A34 1.37611 -0.00021 0.00000 0.01004 0.00990 1.38601 D1 0.58218 0.00099 0.00000 -0.00839 -0.00830 0.57388 D2 -2.99967 -0.00026 0.00000 -0.01286 -0.01279 -3.01245 D3 -1.02619 0.00161 0.00000 0.01262 0.01269 -1.01351 D4 -2.79389 0.00037 0.00000 -0.01254 -0.01251 -2.80640 D5 -0.09255 -0.00088 0.00000 -0.01702 -0.01700 -0.10955 D6 1.88092 0.00099 0.00000 0.00847 0.00847 1.88939 D7 0.00001 0.00000 0.00000 0.00002 0.00002 0.00003 D8 2.90860 -0.00058 0.00000 -0.00394 -0.00400 2.90461 D9 -2.90855 0.00058 0.00000 0.00394 0.00400 -2.90456 D10 0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00002 D11 -2.13469 -0.00134 0.00000 0.00492 0.00488 -2.12981 D12 1.42526 -0.00030 0.00000 0.00811 0.00815 1.43341 D13 -0.37083 -0.00137 0.00000 0.00289 0.00278 -0.36804 D14 0.88205 -0.00063 0.00000 -0.01582 -0.01579 0.86625 D15 3.01330 -0.00052 0.00000 -0.01376 -0.01376 2.99953 D16 -1.25894 -0.00056 0.00000 -0.01379 -0.01379 -1.27273 D17 -1.22367 -0.00061 0.00000 -0.01009 -0.01002 -1.23370 D18 0.90758 -0.00051 0.00000 -0.00803 -0.00800 0.89958 D19 2.91853 -0.00054 0.00000 -0.00805 -0.00802 2.91051 D20 3.06311 0.00011 0.00000 -0.00318 -0.00306 3.06005 D21 -1.08883 0.00021 0.00000 -0.00112 -0.00103 -1.08985 D22 0.92212 0.00017 0.00000 -0.00114 -0.00105 0.92107 D23 2.99975 0.00026 0.00000 0.01283 0.01275 3.01251 D24 0.09262 0.00088 0.00000 0.01702 0.01700 0.10962 D25 -0.58212 -0.00099 0.00000 0.00834 0.00825 -0.57386 D26 2.79393 -0.00037 0.00000 0.01253 0.01250 2.80643 D27 1.02634 -0.00161 0.00000 -0.01268 -0.01274 1.01360 D28 -1.88080 -0.00099 0.00000 -0.00849 -0.00849 -1.88929 D29 2.13489 0.00134 0.00000 -0.00496 -0.00493 2.12996 D30 -1.42507 0.00030 0.00000 -0.00817 -0.00821 -1.43328 D31 0.37102 0.00137 0.00000 -0.00295 -0.00284 0.36818 D32 -0.88266 0.00063 0.00000 0.01596 0.01593 -0.86673 D33 1.25837 0.00057 0.00000 0.01391 0.01392 1.27229 D34 -3.01387 0.00053 0.00000 0.01389 0.01389 -2.99998 D35 -3.06373 -0.00011 0.00000 0.00333 0.00321 -3.06052 D36 -0.92271 -0.00017 0.00000 0.00129 0.00120 -0.92151 D37 1.08824 -0.00021 0.00000 0.00127 0.00117 1.08941 D38 1.22302 0.00061 0.00000 0.01025 0.01019 1.23321 D39 -2.91914 0.00055 0.00000 0.00821 0.00818 -2.91096 D40 -0.90819 0.00051 0.00000 0.00818 0.00815 -0.90004 D41 0.86045 -0.00056 0.00000 0.00457 0.00444 0.86489 D42 -0.86099 0.00057 0.00000 -0.00442 -0.00429 -0.86528 D43 0.00032 0.00000 0.00000 -0.00007 -0.00007 0.00026 D44 -1.79241 -0.00040 0.00000 0.00810 0.00806 -1.78435 D45 1.81107 0.00034 0.00000 -0.00876 -0.00876 1.80231 D46 -1.81066 -0.00033 0.00000 0.00869 0.00869 -1.80197 D47 2.67979 -0.00073 0.00000 0.01685 0.01682 2.69661 D48 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00008 D49 1.79284 0.00040 0.00000 -0.00815 -0.00811 1.78473 D50 0.00010 0.00000 0.00000 0.00002 0.00002 0.00012 D51 -2.67960 0.00073 0.00000 -0.01684 -0.01681 -2.69640 D52 0.37418 0.00152 0.00000 -0.00315 -0.00320 0.37098 D53 -1.59492 0.00041 0.00000 0.00128 0.00125 -1.59366 D54 1.98734 0.00116 0.00000 -0.01483 -0.01485 1.97249 D55 -0.37399 -0.00152 0.00000 0.00311 0.00315 -0.37084 D56 1.59522 -0.00041 0.00000 -0.00137 -0.00135 1.59387 D57 -1.98701 -0.00116 0.00000 0.01476 0.01478 -1.97224 Item Value Threshold Converged? Maximum Force 0.018657 0.000450 NO RMS Force 0.004321 0.000300 NO Maximum Displacement 0.078069 0.001800 NO RMS Displacement 0.027007 0.001200 NO Predicted change in Energy=-2.015645D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.321640 -0.703193 -0.285956 2 6 0 -0.444737 -1.435045 0.492709 3 6 0 -0.444455 1.435019 0.492832 4 6 0 -1.321520 0.703417 -0.285889 5 1 0 -1.870530 -1.213388 -1.075164 6 1 0 -0.119628 -1.064682 1.457476 7 1 0 -0.387512 2.514456 0.381495 8 1 0 -1.870335 1.213790 -1.075032 9 1 0 -0.387971 -2.514474 0.381208 10 1 0 -0.119387 1.064456 1.457537 11 6 0 1.570665 0.692714 -0.233564 12 6 0 1.570663 -0.692891 -0.233390 13 1 0 1.463419 1.234964 -1.165493 14 1 0 2.069583 1.236430 0.562696 15 1 0 2.069486 -1.236392 0.563077 16 1 0 1.463492 -1.235398 -1.165176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382348 0.000000 3 C 2.438835 2.870065 0.000000 4 C 1.406611 2.438849 1.382349 0.000000 5 H 1.088314 2.130785 3.392103 2.144414 0.000000 6 H 2.148270 1.083347 2.698992 2.758630 3.082538 7 H 3.416337 3.951481 1.086657 2.144209 4.268257 8 H 2.144419 3.392119 2.130792 1.088314 2.427178 9 H 2.144198 1.086656 3.951474 3.416337 2.451903 10 H 2.758580 2.698935 1.083348 2.148256 3.830098 11 C 3.211967 3.019385 2.267020 2.892678 4.022853 12 C 2.892799 2.267124 3.019288 3.212033 3.580686 13 H 3.505223 3.676907 2.535754 2.968523 4.137366 14 H 3.997842 3.669262 2.522837 3.536068 4.920232 15 H 3.536226 2.523040 3.668961 3.997815 4.267094 16 H 2.968708 2.535701 3.677007 3.505487 3.335309 6 7 8 9 10 6 H 0.000000 7 H 3.746962 0.000000 8 H 3.830145 2.451932 0.000000 9 H 1.825448 5.028931 4.268254 0.000000 10 H 2.129138 1.825448 3.082536 3.746914 0.000000 11 C 2.967348 2.744358 3.580513 3.807921 2.419565 12 C 2.419574 3.807835 4.022967 2.744475 2.967115 13 H 3.830715 2.730607 3.335048 4.458499 3.068328 14 H 3.299756 2.775518 4.266805 4.487961 2.371056 15 H 2.371002 4.487613 4.920263 2.775907 3.299261 16 H 3.068178 4.458678 4.137759 2.730431 3.830595 11 12 13 14 15 11 C 0.000000 12 C 1.385606 0.000000 13 H 1.083526 2.144049 0.000000 14 H 1.085622 2.145916 1.831413 0.000000 15 H 2.145906 1.085623 3.076179 2.472822 0.000000 16 H 2.144062 1.083524 2.470362 3.076170 1.831417 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 1.319886 0.703195 -0.290509 2 6 0 0.445635 1.435041 0.491138 3 6 0 0.445359 -1.435023 0.491246 4 6 0 1.319769 -0.703416 -0.290448 5 1 0 1.866088 1.213395 -1.081576 6 1 0 0.123808 1.064672 1.457003 7 1 0 0.388039 -2.514460 0.380097 8 1 0 1.865899 -1.213783 -1.081456 9 1 0 0.388487 2.514471 0.379835 10 1 0 0.123572 -1.064466 1.457053 11 6 0 -1.572222 -0.692719 -0.228290 12 6 0 -1.572222 0.692887 -0.228108 13 1 0 -1.468143 -1.234963 -1.160581 14 1 0 -2.068428 -1.236440 0.569659 15 1 0 -2.068334 1.236383 0.570053 16 1 0 -1.468220 1.235399 -1.160251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3462981 3.4730989 2.2645444 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2571892682 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.27D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\DFT\KK_DFT_but_et.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000003 -0.001654 -0.000001 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543880195 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0102 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 -0.000570148 0.000388297 0.000140945 2 6 0.000797152 -0.000165362 -0.000397988 3 6 0.000797565 0.000165386 -0.000398235 4 6 -0.000571411 -0.000389555 0.000142028 5 1 -0.000254909 -0.000238466 -0.000369834 6 1 -0.000143851 0.000030303 0.000505369 7 1 -0.000179251 0.000452585 0.000104656 8 1 -0.000254808 0.000238494 -0.000369849 9 1 -0.000178578 -0.000452629 0.000105607 10 1 -0.000143377 -0.000028625 0.000505455 11 6 -0.000268866 0.000270380 0.000240490 12 6 -0.000268777 -0.000270391 0.000238530 13 1 0.000128443 0.000243643 -0.000399253 14 1 0.000491591 0.000144604 0.000176139 15 1 0.000490665 -0.000146073 0.000175753 16 1 0.000128561 -0.000242591 -0.000399812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000797565 RMS 0.000343598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000912295 RMS 0.000212874 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02877 0.00145 0.00633 0.00711 0.01014 Eigenvalues --- 0.01332 0.01527 0.01714 0.01904 0.02225 Eigenvalues --- 0.02280 0.02294 0.02586 0.02837 0.03007 Eigenvalues --- 0.03707 0.04514 0.04661 0.05087 0.05191 Eigenvalues --- 0.05772 0.05891 0.05955 0.07117 0.10645 Eigenvalues --- 0.12462 0.12572 0.16366 0.33102 0.33820 Eigenvalues --- 0.35624 0.36759 0.38105 0.38451 0.38725 Eigenvalues --- 0.38830 0.39003 0.39488 0.39530 0.48324 Eigenvalues --- 0.48626 0.53293 Eigenvectors required to have negative eigenvalues: R10 R6 D51 D47 D1 1 0.52993 0.52990 -0.18052 0.18044 -0.16970 D25 D4 D26 D57 D54 1 0.16969 -0.14795 0.14793 0.13430 -0.13426 RFO step: Lambda0=1.307105757D-06 Lambda=-3.14589283D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00351143 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61226 0.00091 0.00000 0.00118 0.00118 2.61344 R2 2.65811 0.00034 0.00000 0.00118 0.00118 2.65929 R3 2.05662 0.00051 0.00000 0.00145 0.00145 2.05806 R4 2.04723 0.00040 0.00000 0.00127 0.00127 2.04850 R5 2.05348 0.00043 0.00000 0.00121 0.00121 2.05469 R6 4.28424 0.00019 0.00000 0.00993 0.00993 4.29417 R7 2.61226 0.00091 0.00000 0.00117 0.00117 2.61344 R8 2.05348 0.00043 0.00000 0.00121 0.00121 2.05469 R9 2.04723 0.00040 0.00000 0.00127 0.00127 2.04850 R10 4.28405 0.00019 0.00000 0.01010 0.01010 4.29415 R11 2.05661 0.00051 0.00000 0.00145 0.00145 2.05806 R12 4.48055 0.00018 0.00000 0.01538 0.01538 4.49593 R13 4.48065 0.00018 0.00000 0.01525 0.01526 4.49590 R14 2.61842 0.00076 0.00000 0.00056 0.00056 2.61898 R15 2.04757 0.00045 0.00000 0.00125 0.00125 2.04882 R16 2.05153 0.00036 0.00000 0.00122 0.00122 2.05275 R17 2.05153 0.00036 0.00000 0.00122 0.00122 2.05275 R18 2.04756 0.00045 0.00000 0.00125 0.00125 2.04882 A1 2.12863 -0.00001 0.00000 0.00118 0.00118 2.12980 A2 2.07171 0.00001 0.00000 -0.00050 -0.00050 2.07121 A3 2.05881 -0.00001 0.00000 -0.00085 -0.00085 2.05796 A4 2.10716 -0.00004 0.00000 -0.00113 -0.00114 2.10602 A5 2.09583 -0.00002 0.00000 -0.00088 -0.00089 2.09494 A6 1.78258 0.00015 0.00000 0.00209 0.00209 1.78467 A7 1.99907 -0.00003 0.00000 -0.00072 -0.00073 1.99833 A8 1.47719 -0.00008 0.00000 0.00020 0.00020 1.47738 A9 1.81922 0.00014 0.00000 0.00393 0.00394 1.82316 A10 2.09585 -0.00002 0.00000 -0.00090 -0.00091 2.09494 A11 2.10713 -0.00004 0.00000 -0.00111 -0.00111 2.10602 A12 1.78255 0.00015 0.00000 0.00212 0.00212 1.78467 A13 1.99906 -0.00003 0.00000 -0.00072 -0.00073 1.99833 A14 1.81919 0.00014 0.00000 0.00395 0.00395 1.82315 A15 1.47727 -0.00008 0.00000 0.00013 0.00012 1.47739 A16 2.12860 -0.00001 0.00000 0.00120 0.00120 2.12980 A17 2.05882 -0.00001 0.00000 -0.00085 -0.00085 2.05796 A18 2.07172 0.00001 0.00000 -0.00051 -0.00051 2.07121 A19 1.48708 0.00005 0.00000 0.00071 0.00070 1.48779 A20 1.48683 0.00005 0.00000 0.00094 0.00093 1.48777 A21 1.90434 0.00005 0.00000 0.00007 0.00007 1.90441 A22 1.59454 0.00002 0.00000 -0.00093 -0.00093 1.59361 A23 1.58029 0.00004 0.00000 0.00346 0.00346 1.58375 A24 2.09504 -0.00003 0.00000 0.00031 0.00031 2.09535 A25 2.09525 -0.00002 0.00000 -0.00089 -0.00089 2.09436 A26 2.01052 0.00000 0.00000 -0.00053 -0.00053 2.00998 A27 1.90434 0.00005 0.00000 0.00007 0.00007 1.90441 A28 1.58041 0.00004 0.00000 0.00336 0.00336 1.58377 A29 1.59439 0.00002 0.00000 -0.00080 -0.00080 1.59359 A30 2.09523 -0.00002 0.00000 -0.00087 -0.00088 2.09436 A31 2.09506 -0.00003 0.00000 0.00029 0.00029 2.09535 A32 2.01053 0.00000 0.00000 -0.00054 -0.00054 2.00998 A33 1.38595 -0.00004 0.00000 -0.00217 -0.00217 1.38379 A34 1.38601 -0.00004 0.00000 -0.00223 -0.00223 1.38378 D1 0.57388 0.00017 0.00000 0.00388 0.00388 0.57777 D2 -3.01245 -0.00009 0.00000 -0.00340 -0.00340 -3.01585 D3 -1.01351 0.00018 0.00000 0.00265 0.00266 -1.01085 D4 -2.80640 0.00010 0.00000 0.00293 0.00293 -2.80347 D5 -0.10955 -0.00016 0.00000 -0.00435 -0.00435 -0.11391 D6 1.88939 0.00011 0.00000 0.00170 0.00170 1.89110 D7 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D8 2.90461 -0.00007 0.00000 -0.00092 -0.00093 2.90368 D9 -2.90456 0.00007 0.00000 0.00087 0.00088 -2.90368 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D11 -2.12981 -0.00016 0.00000 -0.00108 -0.00108 -2.13089 D12 1.43341 0.00008 0.00000 0.00585 0.00585 1.43926 D13 -0.36804 -0.00004 0.00000 0.00145 0.00145 -0.36660 D14 0.86625 -0.00011 0.00000 -0.00260 -0.00260 0.86365 D15 2.99953 -0.00009 0.00000 -0.00213 -0.00213 2.99740 D16 -1.27273 -0.00009 0.00000 -0.00259 -0.00259 -1.27532 D17 -1.23370 -0.00005 0.00000 -0.00151 -0.00151 -1.23521 D18 0.89958 -0.00004 0.00000 -0.00104 -0.00104 0.89854 D19 2.91051 -0.00004 0.00000 -0.00150 -0.00150 2.90901 D20 3.06005 0.00000 0.00000 -0.00085 -0.00085 3.05920 D21 -1.08985 0.00001 0.00000 -0.00038 -0.00038 -1.09023 D22 0.92107 0.00001 0.00000 -0.00084 -0.00084 0.92024 D23 3.01251 0.00009 0.00000 0.00335 0.00335 3.01585 D24 0.10962 0.00016 0.00000 0.00429 0.00429 0.11391 D25 -0.57386 -0.00017 0.00000 -0.00390 -0.00390 -0.57777 D26 2.80643 -0.00010 0.00000 -0.00296 -0.00296 2.80347 D27 1.01360 -0.00018 0.00000 -0.00273 -0.00274 1.01086 D28 -1.88929 -0.00011 0.00000 -0.00179 -0.00180 -1.89108 D29 2.12996 0.00016 0.00000 0.00094 0.00094 2.13090 D30 -1.43328 -0.00008 0.00000 -0.00597 -0.00597 -1.43924 D31 0.36818 0.00004 0.00000 -0.00158 -0.00158 0.36661 D32 -0.86673 0.00011 0.00000 0.00304 0.00304 -0.86368 D33 1.27229 0.00010 0.00000 0.00300 0.00300 1.27529 D34 -2.99998 0.00010 0.00000 0.00255 0.00255 -2.99742 D35 -3.06052 0.00000 0.00000 0.00129 0.00129 -3.05923 D36 -0.92151 -0.00001 0.00000 0.00125 0.00125 -0.92026 D37 1.08941 -0.00001 0.00000 0.00080 0.00080 1.09021 D38 1.23321 0.00005 0.00000 0.00197 0.00197 1.23518 D39 -2.91096 0.00004 0.00000 0.00193 0.00193 -2.90903 D40 -0.90004 0.00004 0.00000 0.00148 0.00148 -0.89856 D41 0.86489 -0.00004 0.00000 -0.00188 -0.00188 0.86301 D42 -0.86528 0.00004 0.00000 0.00225 0.00225 -0.86303 D43 0.00026 0.00000 0.00000 -0.00024 -0.00024 0.00002 D44 -1.78435 -0.00007 0.00000 -0.00408 -0.00407 -1.78842 D45 1.80231 0.00004 0.00000 -0.00106 -0.00106 1.80125 D46 -1.80197 -0.00005 0.00000 0.00072 0.00072 -1.80124 D47 2.69661 -0.00012 0.00000 -0.00311 -0.00311 2.69350 D48 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D49 1.78473 0.00007 0.00000 0.00370 0.00370 1.78843 D50 0.00012 0.00000 0.00000 -0.00013 -0.00013 -0.00001 D51 -2.69640 0.00012 0.00000 0.00289 0.00289 -2.69352 D52 0.37098 0.00005 0.00000 -0.00138 -0.00137 0.36961 D53 -1.59366 -0.00003 0.00000 -0.00342 -0.00341 -1.59707 D54 1.97249 0.00009 0.00000 -0.00079 -0.00079 1.97170 D55 -0.37084 -0.00005 0.00000 0.00125 0.00124 -0.36960 D56 1.59387 0.00003 0.00000 0.00323 0.00323 1.59709 D57 -1.97224 -0.00009 0.00000 0.00056 0.00056 -1.97168 Item Value Threshold Converged? Maximum Force 0.000912 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.013053 0.001800 NO RMS Displacement 0.003511 0.001200 NO Predicted change in Energy=-1.509311D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324516 -0.703531 -0.284883 2 6 0 -0.446018 -1.437052 0.491518 3 6 0 -0.445816 1.437085 0.491546 4 6 0 -1.324417 0.703705 -0.284869 5 1 0 -1.875178 -1.213308 -1.074183 6 1 0 -0.121593 -1.068121 1.457816 7 1 0 -0.393009 2.517417 0.380613 8 1 0 -1.875008 1.213577 -1.074158 9 1 0 -0.393364 -2.517389 0.380560 10 1 0 -0.121442 1.068089 1.457837 11 6 0 1.575155 0.692845 -0.233315 12 6 0 1.575069 -0.693058 -0.233315 13 1 0 1.468529 1.235841 -1.165650 14 1 0 2.076491 1.235914 0.562749 15 1 0 2.076344 -1.236188 0.562746 16 1 0 1.468365 -1.236043 -1.165647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382971 0.000000 3 C 2.440736 2.874137 0.000000 4 C 1.407236 2.440738 1.382970 0.000000 5 H 1.089080 2.131660 3.393990 2.145063 0.000000 6 H 2.148708 1.084017 2.704599 2.760997 3.083367 7 H 3.418347 3.956379 1.087296 2.144747 4.269844 8 H 2.145064 3.393993 2.131660 1.089080 2.426885 9 H 2.144747 1.087296 3.956379 3.418348 2.452076 10 H 2.760995 2.704599 1.084018 2.148709 3.832948 11 C 3.218791 3.024398 2.272364 2.900050 4.030543 12 C 2.900062 2.272378 3.024385 3.218793 3.589140 13 H 3.512551 3.681854 2.539982 2.976489 4.145729 14 H 4.005842 3.675985 2.531317 3.545120 4.928886 15 H 3.545144 2.531349 3.675969 4.005847 4.277217 16 H 2.976491 2.539973 3.681846 3.512553 3.344871 6 7 8 9 10 6 H 0.000000 7 H 3.753681 0.000000 8 H 3.832949 2.452076 0.000000 9 H 1.826120 5.034806 4.269846 0.000000 10 H 2.136210 1.826119 3.083368 3.753681 0.000000 11 C 2.973194 2.753114 3.589123 3.815431 2.424716 12 C 2.424718 3.815414 4.030547 2.753136 2.973177 13 H 3.836574 2.738373 3.344862 4.465887 3.072268 14 H 3.307762 2.788163 4.277184 4.496738 2.379129 15 H 2.379143 4.496712 4.928893 2.788212 3.307740 16 H 3.072250 4.465881 4.145739 2.738365 3.836558 11 12 13 14 15 11 C 0.000000 12 C 1.385903 0.000000 13 H 1.084187 2.145053 0.000000 14 H 1.086269 2.146176 1.832207 0.000000 15 H 2.146176 1.086269 3.076966 2.472101 0.000000 16 H 2.145053 1.084187 2.471884 3.076969 1.832206 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 1.322662 0.703599 -0.289982 2 6 0 0.447091 1.437067 0.489767 3 6 0 0.447043 -1.437070 0.489775 4 6 0 1.322639 -0.703638 -0.289978 5 1 0 1.870285 1.213411 -1.081371 6 1 0 0.126371 1.068112 1.457292 7 1 0 0.393871 -2.517404 0.379036 8 1 0 1.870245 -1.213474 -1.081363 9 1 0 0.393956 2.517402 0.379019 10 1 0 0.126335 -1.068098 1.457298 11 6 0 -1.576716 -0.692933 -0.227372 12 6 0 -1.576704 0.692970 -0.227362 13 1 0 -1.473615 -1.235917 -1.160110 14 1 0 -2.074984 -1.236034 0.570594 15 1 0 -2.074970 1.236067 0.570608 16 1 0 -1.473584 1.235967 -1.160090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405922 3.4580842 2.2556176 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9867076527 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\DFT\KK_DFT_but_et.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000222 -0.000027 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543896462 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0103 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 -0.000035810 0.000017203 0.000012794 2 6 0.000001514 -0.000016575 -0.000028037 3 6 0.000002341 0.000017622 -0.000027699 4 6 -0.000036446 -0.000018022 0.000012742 5 1 -0.000002224 -0.000003760 -0.000004232 6 1 -0.000011238 -0.000012628 0.000009073 7 1 -0.000010610 0.000006703 0.000013306 8 1 -0.000002184 0.000003692 -0.000004280 9 1 -0.000010371 -0.000006667 0.000013261 10 1 -0.000011416 0.000012617 0.000008668 11 6 0.000028356 -0.000006367 0.000004353 12 6 0.000028265 0.000006038 0.000003319 13 1 0.000001615 0.000001012 -0.000002372 14 1 0.000028378 -0.000007418 -0.000004397 15 1 0.000027342 0.000007260 -0.000003857 16 1 0.000002489 -0.000000709 -0.000002642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036446 RMS 0.000014861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040650 RMS 0.000009656 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.02919 0.00145 0.00633 0.00717 0.01014 Eigenvalues --- 0.01301 0.01527 0.01714 0.01904 0.02225 Eigenvalues --- 0.02280 0.02294 0.02554 0.02837 0.03004 Eigenvalues --- 0.03707 0.04413 0.04661 0.05068 0.05191 Eigenvalues --- 0.05753 0.05889 0.05955 0.07117 0.10635 Eigenvalues --- 0.12461 0.12572 0.16366 0.33101 0.33820 Eigenvalues --- 0.35624 0.36759 0.38098 0.38451 0.38725 Eigenvalues --- 0.38830 0.38998 0.39488 0.39529 0.48281 Eigenvalues --- 0.48625 0.53280 Eigenvectors required to have negative eigenvalues: R10 R6 D51 D47 D25 1 0.53386 0.53376 -0.17778 0.17777 0.16628 D1 D26 D4 D54 D57 1 -0.16628 0.14536 -0.14536 -0.13395 0.13389 RFO step: Lambda0=4.322426620D-08 Lambda=-2.25035852D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027698 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61344 0.00003 0.00000 0.00014 0.00014 2.61358 R2 2.65929 0.00000 0.00000 -0.00008 -0.00008 2.65921 R3 2.05806 0.00001 0.00000 0.00003 0.00003 2.05809 R4 2.04850 0.00000 0.00000 0.00003 0.00003 2.04852 R5 2.05469 0.00000 0.00000 0.00002 0.00002 2.05472 R6 4.29417 0.00004 0.00000 -0.00007 -0.00007 4.29411 R7 2.61344 0.00003 0.00000 0.00014 0.00014 2.61358 R8 2.05469 0.00000 0.00000 0.00002 0.00002 2.05472 R9 2.04850 0.00000 0.00000 0.00003 0.00003 2.04852 R10 4.29415 0.00004 0.00000 -0.00005 -0.00005 4.29410 R11 2.05806 0.00001 0.00000 0.00003 0.00003 2.05809 R12 4.49593 0.00002 0.00000 0.00138 0.00138 4.49731 R13 4.49590 0.00002 0.00000 0.00141 0.00141 4.49732 R14 2.61898 0.00001 0.00000 0.00013 0.00013 2.61910 R15 2.04882 0.00000 0.00000 0.00001 0.00001 2.04883 R16 2.05275 0.00000 0.00000 0.00003 0.00003 2.05278 R17 2.05275 0.00000 0.00000 0.00003 0.00003 2.05278 R18 2.04882 0.00000 0.00000 0.00001 0.00001 2.04883 A1 2.12980 0.00000 0.00000 0.00006 0.00006 2.12987 A2 2.07121 0.00000 0.00000 -0.00005 -0.00005 2.07115 A3 2.05796 0.00000 0.00000 -0.00004 -0.00004 2.05793 A4 2.10602 0.00000 0.00000 -0.00010 -0.00010 2.10592 A5 2.09494 0.00000 0.00000 -0.00009 -0.00009 2.09485 A6 1.78467 0.00002 0.00000 0.00032 0.00032 1.78499 A7 1.99833 0.00000 0.00000 -0.00017 -0.00017 1.99816 A8 1.47738 -0.00001 0.00000 0.00019 0.00019 1.47757 A9 1.82316 0.00001 0.00000 0.00030 0.00030 1.82346 A10 2.09494 0.00000 0.00000 -0.00009 -0.00009 2.09485 A11 2.10602 0.00000 0.00000 -0.00010 -0.00010 2.10592 A12 1.78467 0.00002 0.00000 0.00032 0.00032 1.78499 A13 1.99833 0.00000 0.00000 -0.00017 -0.00017 1.99816 A14 1.82315 0.00001 0.00000 0.00031 0.00031 1.82346 A15 1.47739 -0.00001 0.00000 0.00018 0.00018 1.47757 A16 2.12980 0.00000 0.00000 0.00006 0.00006 2.12987 A17 2.05796 0.00000 0.00000 -0.00004 -0.00004 2.05793 A18 2.07121 0.00000 0.00000 -0.00005 -0.00005 2.07115 A19 1.48779 0.00001 0.00000 -0.00007 -0.00007 1.48772 A20 1.48777 0.00001 0.00000 -0.00005 -0.00005 1.48771 A21 1.90441 0.00000 0.00000 0.00003 0.00003 1.90445 A22 1.59361 0.00000 0.00000 -0.00005 -0.00005 1.59356 A23 1.58375 0.00000 0.00000 0.00066 0.00066 1.58441 A24 2.09535 0.00000 0.00000 -0.00004 -0.00004 2.09531 A25 2.09436 0.00000 0.00000 -0.00020 -0.00020 2.09416 A26 2.00998 0.00000 0.00000 -0.00003 -0.00003 2.00995 A27 1.90441 0.00000 0.00000 0.00003 0.00003 1.90445 A28 1.58377 0.00000 0.00000 0.00064 0.00064 1.58441 A29 1.59359 0.00000 0.00000 -0.00003 -0.00003 1.59356 A30 2.09436 0.00000 0.00000 -0.00020 -0.00020 2.09416 A31 2.09535 0.00000 0.00000 -0.00004 -0.00004 2.09531 A32 2.00998 0.00000 0.00000 -0.00003 -0.00003 2.00995 A33 1.38379 0.00000 0.00000 -0.00049 -0.00049 1.38330 A34 1.38378 0.00000 0.00000 -0.00048 -0.00048 1.38330 D1 0.57777 0.00001 0.00000 0.00075 0.00075 0.57851 D2 -3.01585 -0.00001 0.00000 -0.00021 -0.00021 -3.01606 D3 -1.01085 0.00002 0.00000 0.00036 0.00036 -1.01049 D4 -2.80347 0.00000 0.00000 0.00062 0.00062 -2.80285 D5 -0.11391 -0.00001 0.00000 -0.00034 -0.00034 -0.11425 D6 1.89110 0.00001 0.00000 0.00023 0.00023 1.89133 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90368 -0.00001 0.00000 -0.00013 -0.00013 2.90355 D9 -2.90368 0.00001 0.00000 0.00013 0.00013 -2.90355 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.13089 -0.00001 0.00000 -0.00031 -0.00031 -2.13120 D12 1.43926 0.00001 0.00000 0.00058 0.00058 1.43984 D13 -0.36660 0.00000 0.00000 0.00017 0.00017 -0.36643 D14 0.86365 -0.00001 0.00000 -0.00029 -0.00029 0.86336 D15 2.99740 -0.00001 0.00000 -0.00023 -0.00023 2.99717 D16 -1.27532 -0.00001 0.00000 -0.00024 -0.00024 -1.27556 D17 -1.23521 -0.00001 0.00000 -0.00023 -0.00023 -1.23544 D18 0.89854 -0.00001 0.00000 -0.00017 -0.00017 0.89837 D19 2.90901 0.00000 0.00000 -0.00018 -0.00018 2.90883 D20 3.05920 0.00000 0.00000 -0.00010 -0.00010 3.05910 D21 -1.09023 0.00000 0.00000 -0.00004 -0.00004 -1.09028 D22 0.92024 0.00000 0.00000 -0.00005 -0.00005 0.92018 D23 3.01585 0.00001 0.00000 0.00021 0.00021 3.01606 D24 0.11391 0.00001 0.00000 0.00034 0.00034 0.11425 D25 -0.57777 -0.00001 0.00000 -0.00075 -0.00075 -0.57851 D26 2.80347 0.00000 0.00000 -0.00062 -0.00062 2.80286 D27 1.01086 -0.00002 0.00000 -0.00037 -0.00037 1.01049 D28 -1.89108 -0.00001 0.00000 -0.00024 -0.00024 -1.89132 D29 2.13090 0.00001 0.00000 0.00030 0.00030 2.13120 D30 -1.43924 -0.00001 0.00000 -0.00059 -0.00059 -1.43984 D31 0.36661 0.00000 0.00000 -0.00017 -0.00017 0.36643 D32 -0.86368 0.00001 0.00000 0.00031 0.00031 -0.86337 D33 1.27529 0.00001 0.00000 0.00025 0.00025 1.27555 D34 -2.99742 0.00001 0.00000 0.00024 0.00024 -2.99718 D35 -3.05923 0.00000 0.00000 0.00012 0.00012 -3.05911 D36 -0.92026 0.00000 0.00000 0.00007 0.00007 -0.92019 D37 1.09021 0.00000 0.00000 0.00005 0.00005 1.09027 D38 1.23518 0.00001 0.00000 0.00025 0.00025 1.23543 D39 -2.90903 0.00000 0.00000 0.00020 0.00020 -2.90884 D40 -0.89856 0.00001 0.00000 0.00018 0.00018 -0.89838 D41 0.86301 0.00000 0.00000 -0.00041 -0.00041 0.86260 D42 -0.86303 0.00000 0.00000 0.00043 0.00043 -0.86261 D43 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D44 -1.78842 -0.00001 0.00000 -0.00074 -0.00074 -1.78916 D45 1.80125 0.00000 0.00000 -0.00005 -0.00005 1.80120 D46 -1.80124 0.00000 0.00000 0.00005 0.00005 -1.80119 D47 2.69350 0.00000 0.00000 -0.00068 -0.00068 2.69282 D48 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D49 1.78843 0.00001 0.00000 0.00074 0.00074 1.78917 D50 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D51 -2.69352 0.00001 0.00000 0.00070 0.00070 -2.69282 D52 0.36961 0.00000 0.00000 -0.00013 -0.00013 0.36948 D53 -1.59707 -0.00001 0.00000 -0.00053 -0.00053 -1.59761 D54 1.97170 0.00000 0.00000 0.00012 0.00012 1.97182 D55 -0.36960 0.00000 0.00000 0.00012 0.00012 -0.36947 D56 1.59709 0.00001 0.00000 0.00052 0.00052 1.59761 D57 -1.97168 0.00000 0.00000 -0.00014 -0.00014 -1.97182 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001235 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-9.090588D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4072 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,6) 1.084 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0873 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2724 -DE/DX = 0.0 ! ! R7 R(3,4) 1.383 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0873 -DE/DX = 0.0 ! ! R9 R(3,10) 1.084 -DE/DX = 0.0 ! ! R10 R(3,11) 2.2724 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R12 R(6,15) 2.3791 -DE/DX = 0.0 ! ! R13 R(10,14) 2.3791 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3859 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0863 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0863 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.0288 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6713 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.9125 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.666 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.0313 -DE/DX = 0.0 ! ! A6 A(1,2,12) 102.2542 -DE/DX = 0.0 ! ! A7 A(6,2,9) 114.4961 -DE/DX = 0.0 ! ! A8 A(6,2,12) 84.6478 -DE/DX = 0.0 ! ! A9 A(9,2,12) 104.4591 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.0313 -DE/DX = 0.0 ! ! A11 A(4,3,10) 120.666 -DE/DX = 0.0 ! ! A12 A(4,3,11) 102.2543 -DE/DX = 0.0 ! ! A13 A(7,3,10) 114.496 -DE/DX = 0.0 ! ! A14 A(7,3,11) 104.4586 -DE/DX = 0.0 ! ! A15 A(10,3,11) 84.6484 -DE/DX = 0.0 ! ! A16 A(1,4,3) 122.0286 -DE/DX = 0.0 ! ! A17 A(1,4,8) 117.9126 -DE/DX = 0.0 ! ! A18 A(3,4,8) 118.6714 -DE/DX = 0.0 ! ! A19 A(2,6,15) 85.2438 -DE/DX = 0.0 ! ! A20 A(3,10,14) 85.2427 -DE/DX = 0.0 ! ! A21 A(3,11,12) 109.1149 -DE/DX = 0.0 ! ! A22 A(3,11,13) 91.3073 -DE/DX = 0.0 ! ! A23 A(3,11,14) 90.7422 -DE/DX = 0.0 ! ! A24 A(12,11,13) 120.0547 -DE/DX = 0.0 ! ! A25 A(12,11,14) 119.9978 -DE/DX = 0.0 ! ! A26 A(13,11,14) 115.1636 -DE/DX = 0.0 ! ! A27 A(2,12,11) 109.1148 -DE/DX = 0.0 ! ! A28 A(2,12,15) 90.7433 -DE/DX = 0.0 ! ! A29 A(2,12,16) 91.3059 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.9979 -DE/DX = 0.0 ! ! A31 A(11,12,16) 120.0548 -DE/DX = 0.0 ! ! A32 A(15,12,16) 115.1635 -DE/DX = 0.0 ! ! A33 A(10,14,11) 79.285 -DE/DX = 0.0 ! ! A34 A(6,15,12) 79.2845 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 33.1036 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -172.7955 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -57.9174 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -160.6272 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -6.5263 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) 108.3518 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 166.3687 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.3686 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,6,15) -122.0907 -DE/DX = 0.0 ! ! D12 D(9,2,6,15) 82.4635 -DE/DX = 0.0 ! ! D13 D(12,2,6,15) -21.0044 -DE/DX = 0.0 ! ! D14 D(1,2,12,11) 49.4835 -DE/DX = 0.0 ! ! D15 D(1,2,12,15) 171.7382 -DE/DX = 0.0 ! ! D16 D(1,2,12,16) -73.0703 -DE/DX = 0.0 ! ! D17 D(6,2,12,11) -70.7722 -DE/DX = 0.0 ! ! D18 D(6,2,12,15) 51.4824 -DE/DX = 0.0 ! ! D19 D(6,2,12,16) 166.6739 -DE/DX = 0.0 ! ! D20 D(9,2,12,11) 175.2795 -DE/DX = 0.0 ! ! D21 D(9,2,12,15) -62.4659 -DE/DX = 0.0 ! ! D22 D(9,2,12,16) 52.7256 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 172.7956 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) 6.5264 -DE/DX = 0.0 ! ! D25 D(10,3,4,1) -33.1037 -DE/DX = 0.0 ! ! D26 D(10,3,4,8) 160.6271 -DE/DX = 0.0 ! ! D27 D(11,3,4,1) 57.918 -DE/DX = 0.0 ! ! D28 D(11,3,4,8) -108.3512 -DE/DX = 0.0 ! ! D29 D(4,3,10,14) 122.0917 -DE/DX = 0.0 ! ! D30 D(7,3,10,14) -82.4626 -DE/DX = 0.0 ! ! D31 D(11,3,10,14) 21.005 -DE/DX = 0.0 ! ! D32 D(4,3,11,12) -49.4854 -DE/DX = 0.0 ! ! D33 D(4,3,11,13) 73.0688 -DE/DX = 0.0 ! ! D34 D(4,3,11,14) -171.7396 -DE/DX = 0.0 ! ! D35 D(7,3,11,12) -175.2812 -DE/DX = 0.0 ! ! D36 D(7,3,11,13) -52.7269 -DE/DX = 0.0 ! ! D37 D(7,3,11,14) 62.4646 -DE/DX = 0.0 ! ! D38 D(10,3,11,12) 70.7705 -DE/DX = 0.0 ! ! D39 D(10,3,11,13) -166.6752 -DE/DX = 0.0 ! ! D40 D(10,3,11,14) -51.4837 -DE/DX = 0.0 ! ! D41 D(2,6,15,12) 49.447 -DE/DX = 0.0 ! ! D42 D(3,10,14,11) -49.4482 -DE/DX = 0.0 ! ! D43 D(3,11,12,2) 0.001 -DE/DX = 0.0 ! ! D44 D(3,11,12,15) -102.4691 -DE/DX = 0.0 ! ! D45 D(3,11,12,16) 103.204 -DE/DX = 0.0 ! ! D46 D(13,11,12,2) -103.2037 -DE/DX = 0.0 ! ! D47 D(13,11,12,15) 154.3262 -DE/DX = 0.0 ! ! D48 D(13,11,12,16) -0.0007 -DE/DX = 0.0 ! ! D49 D(14,11,12,2) 102.4696 -DE/DX = 0.0 ! ! D50 D(14,11,12,15) -0.0004 -DE/DX = 0.0 ! ! D51 D(14,11,12,16) -154.3273 -DE/DX = 0.0 ! ! D52 D(3,11,14,10) 21.1769 -DE/DX = 0.0 ! ! D53 D(12,11,14,10) -91.5056 -DE/DX = 0.0 ! ! D54 D(13,11,14,10) 112.9702 -DE/DX = 0.0 ! ! D55 D(2,12,15,6) -21.1764 -DE/DX = 0.0 ! ! D56 D(11,12,15,6) 91.5068 -DE/DX = 0.0 ! ! D57 D(16,12,15,6) -112.9688 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324516 -0.703531 -0.284883 2 6 0 -0.446018 -1.437052 0.491518 3 6 0 -0.445816 1.437085 0.491546 4 6 0 -1.324417 0.703705 -0.284869 5 1 0 -1.875178 -1.213308 -1.074183 6 1 0 -0.121593 -1.068121 1.457816 7 1 0 -0.393009 2.517417 0.380613 8 1 0 -1.875008 1.213577 -1.074158 9 1 0 -0.393364 -2.517389 0.380560 10 1 0 -0.121442 1.068089 1.457837 11 6 0 1.575155 0.692845 -0.233315 12 6 0 1.575069 -0.693058 -0.233315 13 1 0 1.468529 1.235841 -1.165650 14 1 0 2.076491 1.235914 0.562749 15 1 0 2.076344 -1.236188 0.562746 16 1 0 1.468365 -1.236043 -1.165647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382971 0.000000 3 C 2.440736 2.874137 0.000000 4 C 1.407236 2.440738 1.382970 0.000000 5 H 1.089080 2.131660 3.393990 2.145063 0.000000 6 H 2.148708 1.084017 2.704599 2.760997 3.083367 7 H 3.418347 3.956379 1.087296 2.144747 4.269844 8 H 2.145064 3.393993 2.131660 1.089080 2.426885 9 H 2.144747 1.087296 3.956379 3.418348 2.452076 10 H 2.760995 2.704599 1.084018 2.148709 3.832948 11 C 3.218791 3.024398 2.272364 2.900050 4.030543 12 C 2.900062 2.272378 3.024385 3.218793 3.589140 13 H 3.512551 3.681854 2.539982 2.976489 4.145729 14 H 4.005842 3.675985 2.531317 3.545120 4.928886 15 H 3.545144 2.531349 3.675969 4.005847 4.277217 16 H 2.976491 2.539973 3.681846 3.512553 3.344871 6 7 8 9 10 6 H 0.000000 7 H 3.753681 0.000000 8 H 3.832949 2.452076 0.000000 9 H 1.826120 5.034806 4.269846 0.000000 10 H 2.136210 1.826119 3.083368 3.753681 0.000000 11 C 2.973194 2.753114 3.589123 3.815431 2.424716 12 C 2.424718 3.815414 4.030547 2.753136 2.973177 13 H 3.836574 2.738373 3.344862 4.465887 3.072268 14 H 3.307762 2.788163 4.277184 4.496738 2.379129 15 H 2.379143 4.496712 4.928893 2.788212 3.307740 16 H 3.072250 4.465881 4.145739 2.738365 3.836558 11 12 13 14 15 11 C 0.000000 12 C 1.385903 0.000000 13 H 1.084187 2.145053 0.000000 14 H 1.086269 2.146176 1.832207 0.000000 15 H 2.146176 1.086269 3.076966 2.472101 0.000000 16 H 2.145053 1.084187 2.471884 3.076969 1.832206 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 1.322662 0.703599 -0.289982 2 6 0 0.447091 1.437067 0.489767 3 6 0 0.447043 -1.437070 0.489775 4 6 0 1.322639 -0.703638 -0.289978 5 1 0 1.870285 1.213411 -1.081371 6 1 0 0.126371 1.068112 1.457292 7 1 0 0.393871 -2.517404 0.379036 8 1 0 1.870245 -1.213474 -1.081363 9 1 0 0.393956 2.517402 0.379019 10 1 0 0.126335 -1.068098 1.457298 11 6 0 -1.576716 -0.692933 -0.227372 12 6 0 -1.576704 0.692970 -0.227362 13 1 0 -1.473615 -1.235917 -1.160110 14 1 0 -2.074984 -1.236034 0.570594 15 1 0 -2.074970 1.236067 0.570608 16 1 0 -1.473584 1.235967 -1.160090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405922 3.4580842 2.2556176 ********************************************************************** 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) (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 -- -10.18529 -10.18528 -10.18096 -10.18037 -10.17570 Alpha occ. eigenvalues -- -10.17519 -0.80028 -0.73934 -0.71081 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51484 -0.48500 -0.45844 -0.42158 Alpha occ. eigenvalues -- -0.40128 -0.39989 -0.36128 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22107 -0.21895 Alpha virt. eigenvalues -- -0.00861 0.01963 0.09610 0.10979 0.12510 Alpha virt. eigenvalues -- 0.14391 0.14670 0.15218 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23970 0.25002 0.29352 0.32432 Alpha virt. eigenvalues -- 0.36491 0.43185 0.46601 0.50501 0.52393 Alpha virt. eigenvalues -- 0.55562 0.57712 0.58424 0.61578 0.62708 Alpha virt. eigenvalues -- 0.64309 0.65788 0.67236 0.67544 0.73022 Alpha virt. eigenvalues -- 0.74531 0.82102 0.85461 0.86439 0.86465 Alpha virt. eigenvalues -- 0.86722 0.88481 0.89384 0.93856 0.95409 Alpha virt. eigenvalues -- 0.96128 0.98971 1.00765 1.05964 1.07049 Alpha virt. eigenvalues -- 1.11173 1.16095 1.23224 1.28847 1.38688 Alpha virt. eigenvalues -- 1.39798 1.49548 1.52984 1.60929 1.61231 Alpha virt. eigenvalues -- 1.73957 1.76489 1.82990 1.92178 1.93228 Alpha virt. eigenvalues -- 1.96059 1.97573 1.99272 2.03553 2.05350 Alpha virt. eigenvalues -- 2.09036 2.13043 2.19542 2.19781 2.25202 Alpha virt. eigenvalues -- 2.27791 2.27839 2.43201 2.52867 2.57665 Alpha virt. eigenvalues -- 2.60467 2.60926 2.67155 2.70080 2.87026 Alpha virt. eigenvalues -- 3.05011 4.12016 4.22902 4.27923 4.28741 Alpha virt. eigenvalues -- 4.43251 4.53692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789011 0.564664 -0.043041 0.546326 0.369503 -0.029604 2 C 0.564664 5.097632 -0.030629 -0.043041 -0.059613 0.370659 3 C -0.043041 -0.030629 5.097633 0.564664 0.006654 0.005838 4 C 0.546326 -0.043041 0.564664 4.789011 -0.045300 -0.013402 5 H 0.369503 -0.059613 0.006654 -0.045300 0.617446 0.005452 6 H -0.029604 0.370659 0.005838 -0.013402 0.005452 0.564551 7 H 0.005468 0.000390 0.362280 -0.026898 -0.000159 -0.000092 8 H -0.045300 0.006654 -0.059613 0.369503 -0.008002 -0.000012 9 H -0.026898 0.362280 0.000390 0.005468 -0.007311 -0.043168 10 H -0.013402 0.005838 0.370659 -0.029604 -0.000012 0.005138 11 C -0.022219 -0.014190 0.090470 -0.013612 -0.000100 -0.006336 12 C -0.013611 0.090469 -0.014191 -0.022219 0.000600 -0.013427 13 H 0.000447 0.000600 -0.006993 -0.002510 -0.000006 -0.000001 14 H 0.000524 0.000868 -0.008632 0.000308 0.000006 0.000434 15 H 0.000308 -0.008632 0.000868 0.000524 -0.000044 -0.002770 16 H -0.002510 -0.006993 0.000600 0.000447 0.000400 0.000918 7 8 9 10 11 12 1 C 0.005468 -0.045300 -0.026898 -0.013402 -0.022219 -0.013611 2 C 0.000390 0.006654 0.362280 0.005838 -0.014190 0.090469 3 C 0.362280 -0.059613 0.000390 0.370659 0.090470 -0.014191 4 C -0.026898 0.369503 0.005468 -0.029604 -0.013612 -0.022219 5 H -0.000159 -0.008002 -0.007311 -0.000012 -0.000100 0.000600 6 H -0.000092 -0.000012 -0.043168 0.005138 -0.006336 -0.013427 7 H 0.573325 -0.007311 -0.000007 -0.043169 -0.004592 0.000938 8 H -0.007311 0.617446 -0.000159 0.005452 0.000600 -0.000100 9 H -0.000007 -0.000159 0.573325 -0.000092 0.000938 -0.004592 10 H -0.043169 0.005452 -0.000092 0.564551 -0.013427 -0.006336 11 C -0.004592 0.000600 0.000938 -0.013427 5.022936 0.570495 12 C 0.000938 -0.000100 -0.004592 -0.006336 0.570495 5.022937 13 H -0.000781 0.000400 -0.000023 0.000918 0.382178 -0.034300 14 H 0.000387 -0.000044 -0.000025 -0.002770 0.376837 -0.038178 15 H -0.000025 0.000006 0.000387 0.000434 -0.038178 0.376837 16 H -0.000023 -0.000006 -0.000781 -0.000001 -0.034300 0.382178 13 14 15 16 1 C 0.000447 0.000524 0.000308 -0.002510 2 C 0.000600 0.000868 -0.008632 -0.006993 3 C -0.006993 -0.008632 0.000868 0.000600 4 C -0.002510 0.000308 0.000524 0.000447 5 H -0.000006 0.000006 -0.000044 0.000400 6 H -0.000001 0.000434 -0.002770 0.000918 7 H -0.000781 0.000387 -0.000025 -0.000023 8 H 0.000400 -0.000044 0.000006 -0.000006 9 H -0.000023 -0.000025 0.000387 -0.000781 10 H 0.000918 -0.002770 0.000434 -0.000001 11 C 0.382178 0.376837 -0.038178 -0.034300 12 C -0.034300 -0.038178 0.376837 0.382178 13 H 0.553326 -0.042366 0.004827 -0.007938 14 H -0.042366 0.570623 -0.008117 0.004827 15 H 0.004827 -0.008117 0.570623 -0.042366 16 H -0.007938 0.004827 -0.042366 0.553325 Mulliken charges: 1 1 C -0.079665 2 C -0.336956 3 C -0.336956 4 C -0.079665 5 H 0.120485 6 H 0.155823 7 H 0.140268 8 H 0.120485 9 H 0.140268 10 H 0.155823 11 C -0.297499 12 C -0.297499 13 H 0.152224 14 H 0.145320 15 H 0.145319 16 H 0.152224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040820 2 C -0.040865 3 C -0.040864 4 C 0.040821 11 C 0.000045 12 C 0.000044 Electronic spatial extent (au): = 615.1383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3937 Y= 0.0000 Z= 0.0066 Tot= 0.3938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6439 YY= -35.6267 ZZ= -36.6980 XY= 0.0001 XZ= -2.5907 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9877 YY= 2.0295 ZZ= 0.9582 XY= 0.0001 XZ= -2.5907 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6532 YYY= 0.0000 ZZZ= 0.1699 XYY= -1.1195 XXY= -0.0001 XXZ= -1.8800 XZZ= -1.1870 YZZ= 0.0000 YYZ= -1.1643 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1993 YYYY= -313.5540 ZZZZ= -102.6149 XXXY= 0.0003 XXXZ= -16.8087 YYYX= 0.0004 YYYZ= 0.0000 ZZZX= -2.7327 ZZZY= 0.0001 XXYY= -122.2809 XXZZ= -82.8129 YYZZ= -71.9601 XXYZ= 0.0002 YYXZ= -4.1470 ZZXY= 0.0000 N-N= 2.239867076527D+02 E-N=-9.900982477339D+02 KE= 2.321601800621D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP87|FTS|RB3LYP|6-31G(d)|C6H10|KK2311|03-D ec-2013|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity||KK _but_et_noeigen_DFT||0,1|C,-1.3245157231,-0.7035306989,-0.2848827773|C ,-0.4460181181,-1.4370519141,0.4915176971|C,-0.4458155446,1.4370850411 ,0.491545964|C,-1.3244172013,0.7037053609,-0.2848689679|H,-1.875177820 4,-1.2133083489,-1.0741826348|H,-0.1215929562,-1.0681212835,1.45781555 04|H,-0.3930085214,2.5174170932,0.3806126545|H,-1.8750082298,1.2135770 248,-1.074157597|H,-0.3933637122,-2.5173888649,0.3805604465|H,-0.12144 21937,1.0680891866,1.4578370286|C,1.5751545755,0.6928453095,-0.2333154 742|C,1.575069099,-0.693057542,-0.2333149462|H,1.4685285447,1.23584141 ,-1.1656498526|H,2.076490516,1.2359135537,0.5627494082|H,2.0763438905, -1.2361877444,0.5627462133|H,1.4683653951,-1.2360425832,-1.1656467126| |Version=EM64W-G09RevD.01|State=1-A|HF=-234.5438965|RMSD=3.928e-009|RM SF=1.486e-005|Dipole=0.1549174,-0.0000044,0.002|Quadrupole=-2.2065261, 1.5088858,0.6976403,0.0002426,1.9372294,-0.0001192|PG=C01 [X(C6H10)]|| @ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 4 minutes 34.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 23:05:44 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\DFT\KK_DFT_but_et.chk" --------------------- KK_but_et_noeigen_DFT --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3245157231,-0.7035306989,-0.2848827773 C,0,-0.4460181181,-1.4370519141,0.4915176971 C,0,-0.4458155446,1.4370850411,0.491545964 C,0,-1.3244172013,0.7037053609,-0.2848689679 H,0,-1.8751778204,-1.2133083489,-1.0741826348 H,0,-0.1215929562,-1.0681212835,1.4578155504 H,0,-0.3930085214,2.5174170932,0.3806126545 H,0,-1.8750082298,1.2135770248,-1.074157597 H,0,-0.3933637122,-2.5173888649,0.3805604465 H,0,-0.1214421937,1.0680891866,1.4578370286 C,0,1.5751545755,0.6928453095,-0.2333154742 C,0,1.575069099,-0.693057542,-0.2333149462 H,0,1.4685285447,1.23584141,-1.1656498526 H,0,2.076490516,1.2359135537,0.5627494082 H,0,2.0763438905,-1.2361877444,0.5627462133 H,0,1.4683653951,-1.2360425832,-1.1656467126 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4072 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0891 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.084 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0873 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.2724 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.383 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0873 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.084 calculate D2E/DX2 analytically ! ! R10 R(3,11) 2.2724 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(6,15) 2.3791 calculate D2E/DX2 analytically ! ! R13 R(10,14) 2.3791 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3859 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0863 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0863 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 122.0288 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.6713 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.9125 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 120.666 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.0313 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 102.2542 calculate D2E/DX2 analytically ! ! A7 A(6,2,9) 114.4961 calculate D2E/DX2 analytically ! ! A8 A(6,2,12) 84.6478 calculate D2E/DX2 analytically ! ! A9 A(9,2,12) 104.4591 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.0313 calculate D2E/DX2 analytically ! ! A11 A(4,3,10) 120.666 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 102.2543 calculate D2E/DX2 analytically ! ! A13 A(7,3,10) 114.496 calculate D2E/DX2 analytically ! ! A14 A(7,3,11) 104.4586 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 84.6484 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 122.0286 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 117.9126 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 118.6714 calculate D2E/DX2 analytically ! ! A19 A(2,6,15) 85.2438 calculate D2E/DX2 analytically ! ! A20 A(3,10,14) 85.2427 calculate D2E/DX2 analytically ! ! A21 A(3,11,12) 109.1149 calculate D2E/DX2 analytically ! ! A22 A(3,11,13) 91.3073 calculate D2E/DX2 analytically ! ! A23 A(3,11,14) 90.7422 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 120.0547 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 119.9978 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 115.1636 calculate D2E/DX2 analytically ! ! A27 A(2,12,11) 109.1148 calculate D2E/DX2 analytically ! ! A28 A(2,12,15) 90.7433 calculate D2E/DX2 analytically ! ! A29 A(2,12,16) 91.3059 calculate D2E/DX2 analytically ! ! A30 A(11,12,15) 119.9979 calculate D2E/DX2 analytically ! ! A31 A(11,12,16) 120.0548 calculate D2E/DX2 analytically ! ! A32 A(15,12,16) 115.1635 calculate D2E/DX2 analytically ! ! A33 A(10,14,11) 79.285 calculate D2E/DX2 analytically ! ! A34 A(6,15,12) 79.2845 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 33.1036 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -172.7955 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,12) -57.9174 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -160.6272 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,9) -6.5263 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,12) 108.3518 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,8) 166.3687 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -166.3686 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,8) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,15) -122.0907 calculate D2E/DX2 analytically ! ! D12 D(9,2,6,15) 82.4635 calculate D2E/DX2 analytically ! ! D13 D(12,2,6,15) -21.0044 calculate D2E/DX2 analytically ! ! D14 D(1,2,12,11) 49.4835 calculate D2E/DX2 analytically ! ! D15 D(1,2,12,15) 171.7382 calculate D2E/DX2 analytically ! ! D16 D(1,2,12,16) -73.0703 calculate D2E/DX2 analytically ! ! D17 D(6,2,12,11) -70.7722 calculate D2E/DX2 analytically ! ! D18 D(6,2,12,15) 51.4824 calculate D2E/DX2 analytically ! ! D19 D(6,2,12,16) 166.6739 calculate D2E/DX2 analytically ! ! D20 D(9,2,12,11) 175.2795 calculate D2E/DX2 analytically ! ! D21 D(9,2,12,15) -62.4659 calculate D2E/DX2 analytically ! ! D22 D(9,2,12,16) 52.7256 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 172.7956 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) 6.5264 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,1) -33.1037 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,8) 160.6271 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,1) 57.918 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,8) -108.3512 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,14) 122.0917 calculate D2E/DX2 analytically ! ! D30 D(7,3,10,14) -82.4626 calculate D2E/DX2 analytically ! ! D31 D(11,3,10,14) 21.005 calculate D2E/DX2 analytically ! ! D32 D(4,3,11,12) -49.4854 calculate D2E/DX2 analytically ! ! D33 D(4,3,11,13) 73.0688 calculate D2E/DX2 analytically ! ! D34 D(4,3,11,14) -171.7396 calculate D2E/DX2 analytically ! ! D35 D(7,3,11,12) -175.2812 calculate D2E/DX2 analytically ! ! D36 D(7,3,11,13) -52.7269 calculate D2E/DX2 analytically ! ! D37 D(7,3,11,14) 62.4646 calculate D2E/DX2 analytically ! ! D38 D(10,3,11,12) 70.7705 calculate D2E/DX2 analytically ! ! D39 D(10,3,11,13) -166.6752 calculate D2E/DX2 analytically ! ! D40 D(10,3,11,14) -51.4837 calculate D2E/DX2 analytically ! ! D41 D(2,6,15,12) 49.447 calculate D2E/DX2 analytically ! ! D42 D(3,10,14,11) -49.4482 calculate D2E/DX2 analytically ! ! D43 D(3,11,12,2) 0.001 calculate D2E/DX2 analytically ! ! D44 D(3,11,12,15) -102.4691 calculate D2E/DX2 analytically ! ! D45 D(3,11,12,16) 103.204 calculate D2E/DX2 analytically ! ! D46 D(13,11,12,2) -103.2037 calculate D2E/DX2 analytically ! ! D47 D(13,11,12,15) 154.3262 calculate D2E/DX2 analytically ! ! D48 D(13,11,12,16) -0.0007 calculate D2E/DX2 analytically ! ! D49 D(14,11,12,2) 102.4696 calculate D2E/DX2 analytically ! ! D50 D(14,11,12,15) -0.0004 calculate D2E/DX2 analytically ! ! D51 D(14,11,12,16) -154.3273 calculate D2E/DX2 analytically ! ! D52 D(3,11,14,10) 21.1769 calculate D2E/DX2 analytically ! ! D53 D(12,11,14,10) -91.5056 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,10) 112.9702 calculate D2E/DX2 analytically ! ! D55 D(2,12,15,6) -21.1764 calculate D2E/DX2 analytically ! ! D56 D(11,12,15,6) 91.5068 calculate D2E/DX2 analytically ! ! D57 D(16,12,15,6) -112.9688 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.324516 -0.703531 -0.284883 2 6 0 -0.446018 -1.437052 0.491518 3 6 0 -0.445816 1.437085 0.491546 4 6 0 -1.324417 0.703705 -0.284869 5 1 0 -1.875178 -1.213308 -1.074183 6 1 0 -0.121593 -1.068121 1.457816 7 1 0 -0.393009 2.517417 0.380613 8 1 0 -1.875008 1.213577 -1.074158 9 1 0 -0.393364 -2.517389 0.380560 10 1 0 -0.121442 1.068089 1.457837 11 6 0 1.575155 0.692845 -0.233315 12 6 0 1.575069 -0.693058 -0.233315 13 1 0 1.468529 1.235841 -1.165650 14 1 0 2.076491 1.235914 0.562749 15 1 0 2.076344 -1.236188 0.562746 16 1 0 1.468365 -1.236043 -1.165647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382971 0.000000 3 C 2.440736 2.874137 0.000000 4 C 1.407236 2.440738 1.382970 0.000000 5 H 1.089080 2.131660 3.393990 2.145063 0.000000 6 H 2.148708 1.084017 2.704599 2.760997 3.083367 7 H 3.418347 3.956379 1.087296 2.144747 4.269844 8 H 2.145064 3.393993 2.131660 1.089080 2.426885 9 H 2.144747 1.087296 3.956379 3.418348 2.452076 10 H 2.760995 2.704599 1.084018 2.148709 3.832948 11 C 3.218791 3.024398 2.272364 2.900050 4.030543 12 C 2.900062 2.272378 3.024385 3.218793 3.589140 13 H 3.512551 3.681854 2.539982 2.976489 4.145729 14 H 4.005842 3.675985 2.531317 3.545120 4.928886 15 H 3.545144 2.531349 3.675969 4.005847 4.277217 16 H 2.976491 2.539973 3.681846 3.512553 3.344871 6 7 8 9 10 6 H 0.000000 7 H 3.753681 0.000000 8 H 3.832949 2.452076 0.000000 9 H 1.826120 5.034806 4.269846 0.000000 10 H 2.136210 1.826119 3.083368 3.753681 0.000000 11 C 2.973194 2.753114 3.589123 3.815431 2.424716 12 C 2.424718 3.815414 4.030547 2.753136 2.973177 13 H 3.836574 2.738373 3.344862 4.465887 3.072268 14 H 3.307762 2.788163 4.277184 4.496738 2.379129 15 H 2.379143 4.496712 4.928893 2.788212 3.307740 16 H 3.072250 4.465881 4.145739 2.738365 3.836558 11 12 13 14 15 11 C 0.000000 12 C 1.385903 0.000000 13 H 1.084187 2.145053 0.000000 14 H 1.086269 2.146176 1.832207 0.000000 15 H 2.146176 1.086269 3.076966 2.472101 0.000000 16 H 2.145053 1.084187 2.471884 3.076969 1.832206 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 1.322662 0.703599 -0.289982 2 6 0 0.447091 1.437067 0.489767 3 6 0 0.447043 -1.437070 0.489775 4 6 0 1.322639 -0.703638 -0.289978 5 1 0 1.870285 1.213411 -1.081371 6 1 0 0.126371 1.068112 1.457292 7 1 0 0.393871 -2.517404 0.379036 8 1 0 1.870245 -1.213474 -1.081363 9 1 0 0.393956 2.517402 0.379019 10 1 0 0.126335 -1.068098 1.457298 11 6 0 -1.576716 -0.692933 -0.227372 12 6 0 -1.576704 0.692970 -0.227362 13 1 0 -1.473615 -1.235917 -1.160110 14 1 0 -2.074984 -1.236034 0.570594 15 1 0 -2.074970 1.236067 0.570608 16 1 0 -1.473584 1.235967 -1.160090 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3405922 3.4580842 2.2556176 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.9867076527 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\part2 from 220\DFT\KK_DFT_but_et.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. 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(RB3LYP) = -234.543896462 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573697. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.85D-02 6.84D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.18D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.90D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.39D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D-14 2.11D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 69.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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 -- -10.18529 -10.18528 -10.18096 -10.18037 -10.17570 Alpha occ. eigenvalues -- -10.17519 -0.80028 -0.73934 -0.71081 -0.61714 Alpha occ. eigenvalues -- -0.57583 -0.51484 -0.48500 -0.45844 -0.42158 Alpha occ. eigenvalues -- -0.40128 -0.39989 -0.36128 -0.35003 -0.33747 Alpha occ. eigenvalues -- -0.33508 -0.22107 -0.21895 Alpha virt. eigenvalues -- -0.00861 0.01963 0.09610 0.10979 0.12510 Alpha virt. eigenvalues -- 0.14391 0.14670 0.15218 0.17257 0.20355 Alpha virt. eigenvalues -- 0.20553 0.23970 0.25002 0.29352 0.32432 Alpha virt. eigenvalues -- 0.36491 0.43185 0.46601 0.50501 0.52393 Alpha virt. eigenvalues -- 0.55562 0.57712 0.58424 0.61578 0.62708 Alpha virt. eigenvalues -- 0.64309 0.65788 0.67236 0.67544 0.73022 Alpha virt. eigenvalues -- 0.74531 0.82102 0.85461 0.86439 0.86465 Alpha virt. eigenvalues -- 0.86722 0.88481 0.89384 0.93856 0.95409 Alpha virt. eigenvalues -- 0.96128 0.98971 1.00765 1.05964 1.07049 Alpha virt. eigenvalues -- 1.11173 1.16095 1.23224 1.28847 1.38688 Alpha virt. eigenvalues -- 1.39798 1.49548 1.52984 1.60929 1.61231 Alpha virt. eigenvalues -- 1.73957 1.76489 1.82990 1.92178 1.93228 Alpha virt. eigenvalues -- 1.96059 1.97573 1.99272 2.03553 2.05350 Alpha virt. eigenvalues -- 2.09036 2.13043 2.19542 2.19781 2.25202 Alpha virt. eigenvalues -- 2.27791 2.27839 2.43201 2.52867 2.57665 Alpha virt. eigenvalues -- 2.60467 2.60926 2.67155 2.70080 2.87026 Alpha virt. eigenvalues -- 3.05011 4.12016 4.22902 4.27923 4.28741 Alpha virt. eigenvalues -- 4.43251 4.53692 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.789011 0.564664 -0.043041 0.546326 0.369503 -0.029604 2 C 0.564664 5.097632 -0.030629 -0.043041 -0.059613 0.370659 3 C -0.043041 -0.030629 5.097632 0.564664 0.006654 0.005838 4 C 0.546326 -0.043041 0.564664 4.789011 -0.045300 -0.013402 5 H 0.369503 -0.059613 0.006654 -0.045300 0.617446 0.005452 6 H -0.029604 0.370659 0.005838 -0.013402 0.005452 0.564551 7 H 0.005468 0.000390 0.362280 -0.026898 -0.000159 -0.000092 8 H -0.045300 0.006654 -0.059613 0.369503 -0.008002 -0.000012 9 H -0.026898 0.362280 0.000390 0.005468 -0.007311 -0.043168 10 H -0.013402 0.005838 0.370659 -0.029604 -0.000012 0.005138 11 C -0.022219 -0.014190 0.090470 -0.013612 -0.000100 -0.006336 12 C -0.013611 0.090469 -0.014191 -0.022219 0.000600 -0.013427 13 H 0.000447 0.000600 -0.006993 -0.002510 -0.000006 -0.000001 14 H 0.000524 0.000868 -0.008632 0.000308 0.000006 0.000434 15 H 0.000308 -0.008632 0.000868 0.000524 -0.000044 -0.002770 16 H -0.002510 -0.006993 0.000600 0.000447 0.000400 0.000918 7 8 9 10 11 12 1 C 0.005468 -0.045300 -0.026898 -0.013402 -0.022219 -0.013611 2 C 0.000390 0.006654 0.362280 0.005838 -0.014190 0.090469 3 C 0.362280 -0.059613 0.000390 0.370659 0.090470 -0.014191 4 C -0.026898 0.369503 0.005468 -0.029604 -0.013612 -0.022219 5 H -0.000159 -0.008002 -0.007311 -0.000012 -0.000100 0.000600 6 H -0.000092 -0.000012 -0.043168 0.005138 -0.006336 -0.013427 7 H 0.573325 -0.007311 -0.000007 -0.043169 -0.004592 0.000938 8 H -0.007311 0.617446 -0.000159 0.005452 0.000600 -0.000100 9 H -0.000007 -0.000159 0.573324 -0.000092 0.000938 -0.004592 10 H -0.043169 0.005452 -0.000092 0.564551 -0.013427 -0.006336 11 C -0.004592 0.000600 0.000938 -0.013427 5.022936 0.570495 12 C 0.000938 -0.000100 -0.004592 -0.006336 0.570495 5.022937 13 H -0.000781 0.000400 -0.000023 0.000918 0.382178 -0.034300 14 H 0.000387 -0.000044 -0.000025 -0.002770 0.376837 -0.038178 15 H -0.000025 0.000006 0.000387 0.000434 -0.038178 0.376837 16 H -0.000023 -0.000006 -0.000781 -0.000001 -0.034300 0.382178 13 14 15 16 1 C 0.000447 0.000524 0.000308 -0.002510 2 C 0.000600 0.000868 -0.008632 -0.006993 3 C -0.006993 -0.008632 0.000868 0.000600 4 C -0.002510 0.000308 0.000524 0.000447 5 H -0.000006 0.000006 -0.000044 0.000400 6 H -0.000001 0.000434 -0.002770 0.000918 7 H -0.000781 0.000387 -0.000025 -0.000023 8 H 0.000400 -0.000044 0.000006 -0.000006 9 H -0.000023 -0.000025 0.000387 -0.000781 10 H 0.000918 -0.002770 0.000434 -0.000001 11 C 0.382178 0.376837 -0.038178 -0.034300 12 C -0.034300 -0.038178 0.376837 0.382178 13 H 0.553326 -0.042366 0.004827 -0.007938 14 H -0.042366 0.570623 -0.008117 0.004827 15 H 0.004827 -0.008117 0.570623 -0.042366 16 H -0.007938 0.004827 -0.042366 0.553325 Mulliken charges: 1 1 C -0.079665 2 C -0.336956 3 C -0.336955 4 C -0.079665 5 H 0.120485 6 H 0.155823 7 H 0.140268 8 H 0.120485 9 H 0.140268 10 H 0.155823 11 C -0.297499 12 C -0.297499 13 H 0.152224 14 H 0.145320 15 H 0.145319 16 H 0.152224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.040820 2 C -0.040865 3 C -0.040864 4 C 0.040821 11 C 0.000045 12 C 0.000044 APT charges: 1 1 C -0.060630 2 C 0.066972 3 C 0.066976 4 C -0.060635 5 H 0.005085 6 H -0.004429 7 H 0.002122 8 H 0.005086 9 H 0.002122 10 H -0.004430 11 C -0.008446 12 C -0.008450 13 H -0.005070 14 H 0.004398 15 H 0.004397 16 H -0.005069 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.055545 2 C 0.064665 3 C 0.064668 4 C -0.055549 11 C -0.009118 12 C -0.009122 Electronic spatial extent (au): = 615.1383 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3937 Y= 0.0000 Z= 0.0066 Tot= 0.3938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6439 YY= -35.6267 ZZ= -36.6980 XY= 0.0001 XZ= -2.5907 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9877 YY= 2.0295 ZZ= 0.9582 XY= 0.0001 XZ= -2.5907 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6532 YYY= 0.0000 ZZZ= 0.1699 XYY= -1.1195 XXY= -0.0001 XXZ= -1.8800 XZZ= -1.1870 YZZ= 0.0000 YYZ= -1.1643 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1993 YYYY= -313.5540 ZZZZ= -102.6149 XXXY= 0.0003 XXXZ= -16.8087 YYYX= 0.0004 YYYZ= 0.0000 ZZZX= -2.7327 ZZZY= 0.0001 XXYY= -122.2809 XXZZ= -82.8129 YYZZ= -71.9601 XXYZ= 0.0002 YYXZ= -4.1470 ZZXY= 0.0000 N-N= 2.239867076527D+02 E-N=-9.900982477118D+02 KE= 2.321601800595D+02 Exact polarizability: 76.055 0.000 80.741 -6.788 0.000 50.533 Approx polarizability: 130.538 0.000 137.828 -12.380 0.000 74.238 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -524.6340 -8.4673 -0.0007 0.0006 0.0008 9.6272 Low frequencies --- 19.2290 135.8128 203.9110 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9464649 3.0746254 0.8396614 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -524.6337 135.7578 203.8985 Red. masses -- 8.2419 2.1648 3.9556 Frc consts -- 1.3366 0.0235 0.0969 IR Inten -- 5.8218 0.7221 0.9951 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 0.02 -0.02 0.02 0.04 0.10 0.05 0.06 2 6 0.36 0.12 0.11 -0.09 -0.06 0.05 0.22 0.12 0.11 3 6 0.36 -0.12 0.11 0.09 -0.06 -0.05 -0.22 0.12 -0.11 4 6 0.01 -0.07 0.02 0.02 0.02 -0.04 -0.10 0.05 -0.06 5 1 -0.09 -0.01 -0.09 -0.03 0.09 0.08 0.21 0.04 0.13 6 1 -0.18 -0.03 -0.14 -0.10 -0.13 0.02 0.00 0.07 0.01 7 1 0.24 -0.10 0.06 0.10 -0.06 -0.13 -0.31 0.13 -0.15 8 1 -0.09 0.01 -0.09 0.03 0.09 -0.08 -0.21 0.04 -0.13 9 1 0.24 0.10 0.06 -0.10 -0.06 0.13 0.31 0.13 0.15 10 1 -0.18 0.03 -0.14 0.10 -0.13 -0.02 0.00 0.07 -0.01 11 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 0.06 -0.16 0.12 12 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 -0.06 -0.16 -0.12 13 1 0.13 -0.04 0.02 -0.21 -0.20 0.29 -0.08 -0.29 0.18 14 1 0.09 -0.05 0.06 -0.06 0.29 0.35 0.04 -0.02 0.20 15 1 0.09 0.05 0.06 0.06 0.29 -0.35 -0.04 -0.02 -0.20 16 1 0.13 0.04 0.02 0.21 -0.20 -0.29 0.08 -0.29 -0.18 4 5 6 A A A Frequencies -- 284.4993 377.2481 404.6585 Red. masses -- 2.7222 2.5728 2.8908 Frc consts -- 0.1298 0.2157 0.2789 IR Inten -- 0.3315 0.1091 2.3342 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.09 -0.10 0.00 0.05 -0.02 0.06 -0.05 2 6 -0.05 0.04 -0.16 0.02 0.22 -0.03 0.04 0.04 0.02 3 6 -0.05 -0.04 -0.16 0.02 -0.22 -0.03 -0.04 0.04 -0.02 4 6 0.16 0.00 0.09 -0.10 0.00 0.05 0.02 0.06 0.05 5 1 0.37 -0.03 0.22 -0.15 -0.12 -0.06 -0.15 0.02 -0.16 6 1 -0.14 0.14 -0.15 0.00 0.47 0.06 0.29 0.09 0.13 7 1 -0.03 -0.03 -0.28 0.06 -0.20 -0.33 0.12 0.02 0.07 8 1 0.37 0.03 0.22 -0.15 0.12 -0.06 0.15 0.02 0.16 9 1 -0.03 0.03 -0.28 0.06 0.20 -0.33 -0.12 0.02 -0.07 10 1 -0.14 -0.14 -0.15 0.00 -0.47 0.06 -0.29 0.09 -0.13 11 6 -0.10 0.00 0.07 0.08 0.00 0.01 -0.25 -0.10 -0.07 12 6 -0.10 0.00 0.07 0.08 0.00 0.01 0.25 -0.10 0.07 13 1 -0.27 0.01 0.05 0.11 0.01 0.01 -0.35 -0.08 -0.09 14 1 0.01 0.00 0.14 0.04 0.01 -0.01 -0.31 -0.04 -0.06 15 1 0.01 0.00 0.14 0.04 -0.01 -0.01 0.31 -0.04 0.06 16 1 -0.27 -0.01 0.05 0.11 -0.01 0.01 0.35 -0.08 0.09 7 8 9 A A A Frequencies -- 490.4577 591.2252 624.0054 Red. masses -- 2.5106 2.0019 1.0934 Frc consts -- 0.3558 0.4123 0.2509 IR Inten -- 0.6205 0.0135 1.5995 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.14 -0.10 -0.11 0.11 -0.02 0.00 0.01 2 6 -0.08 0.02 -0.09 -0.03 0.07 0.06 0.00 0.00 0.02 3 6 0.08 0.02 0.09 0.03 0.07 -0.06 0.00 0.00 0.02 4 6 -0.14 0.00 -0.14 0.10 -0.11 -0.11 -0.02 0.00 0.01 5 1 0.40 0.04 0.34 -0.21 -0.02 0.10 -0.04 -0.01 0.00 6 1 -0.31 0.09 -0.14 -0.08 0.48 0.21 -0.02 -0.02 0.00 7 1 -0.06 0.03 0.09 -0.12 0.04 0.33 0.02 -0.01 0.06 8 1 -0.40 0.04 -0.34 0.21 -0.02 -0.10 -0.04 0.01 0.00 9 1 0.06 0.03 -0.09 0.12 0.04 -0.33 0.02 0.01 0.06 10 1 0.31 0.09 0.14 0.08 0.48 -0.21 -0.02 0.02 0.00 11 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 12 6 0.09 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 13 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 -0.06 -0.07 14 1 -0.08 -0.06 -0.07 0.02 0.01 0.02 0.44 0.06 0.24 15 1 0.08 -0.06 0.07 -0.02 0.01 -0.02 0.44 -0.06 0.24 16 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 0.06 -0.07 10 11 12 A A A Frequencies -- 696.7715 782.5020 815.3130 Red. masses -- 1.2073 1.5042 1.1177 Frc consts -- 0.3453 0.5426 0.4377 IR Inten -- 24.2399 0.5140 0.1742 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.04 0.12 0.03 0.06 0.02 -0.03 -0.01 2 6 0.00 -0.04 0.01 0.01 -0.04 0.02 0.00 0.01 0.02 3 6 0.00 0.04 0.01 -0.01 -0.04 -0.02 0.00 -0.01 0.02 4 6 0.07 0.00 0.04 -0.12 0.03 -0.06 0.02 0.03 -0.01 5 1 -0.37 -0.05 -0.29 -0.12 -0.02 -0.14 0.03 -0.02 -0.01 6 1 0.19 0.11 0.14 0.30 0.13 0.19 0.31 0.15 0.19 7 1 -0.32 0.09 -0.28 0.42 -0.10 0.31 0.27 -0.04 0.06 8 1 -0.37 0.05 -0.29 0.12 -0.02 0.14 0.03 0.02 -0.01 9 1 -0.32 -0.09 -0.28 -0.42 -0.10 -0.31 0.27 0.04 0.06 10 1 0.19 -0.11 0.14 -0.30 0.13 -0.19 0.31 -0.15 0.19 11 6 -0.02 0.00 -0.02 0.04 0.01 0.01 -0.02 -0.04 -0.02 12 6 -0.02 0.00 -0.02 -0.04 0.01 -0.01 -0.02 0.04 -0.02 13 1 -0.02 0.00 -0.01 0.02 -0.01 0.03 -0.33 -0.05 -0.06 14 1 0.02 -0.01 0.00 0.10 0.01 0.05 -0.34 0.14 -0.09 15 1 0.02 0.01 0.00 -0.10 0.01 -0.05 -0.34 -0.14 -0.09 16 1 -0.02 0.00 -0.01 -0.02 -0.01 -0.03 -0.33 0.05 -0.06 13 14 15 A A A Frequencies -- 855.1905 910.2519 951.6528 Red. masses -- 1.0297 1.1532 1.3763 Frc consts -- 0.4437 0.5630 0.7344 IR Inten -- 0.2475 13.7342 17.0194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 -0.02 0.00 -0.01 0.06 0.06 0.03 2 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 0.09 -0.03 3 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 -0.09 -0.03 4 6 0.00 -0.01 0.00 0.02 0.00 0.01 0.06 -0.06 0.03 5 1 0.00 0.01 0.00 0.03 0.03 0.05 -0.23 -0.10 -0.27 6 1 -0.07 -0.03 -0.04 -0.26 -0.05 -0.12 -0.04 -0.28 -0.18 7 1 -0.08 0.01 -0.03 0.27 -0.04 0.16 -0.08 -0.13 0.42 8 1 0.00 -0.01 0.00 -0.03 0.03 -0.05 -0.23 0.10 -0.27 9 1 -0.08 -0.01 -0.03 -0.27 -0.04 -0.16 -0.08 0.13 0.42 10 1 -0.07 0.03 -0.04 0.26 -0.05 0.12 -0.04 0.28 -0.18 11 6 0.01 0.01 -0.03 0.07 -0.01 0.02 0.02 -0.01 0.01 12 6 0.01 -0.01 -0.03 -0.07 -0.01 -0.02 0.02 0.01 0.01 13 1 0.08 -0.43 0.25 -0.36 0.12 -0.11 -0.09 0.04 -0.03 14 1 -0.12 0.43 0.18 -0.34 0.11 -0.14 -0.14 0.04 -0.05 15 1 -0.12 -0.43 0.18 0.34 0.11 0.14 -0.14 -0.04 -0.05 16 1 0.08 0.43 0.25 0.36 0.12 0.11 -0.09 -0.04 -0.03 16 17 18 A A A Frequencies -- 971.5122 984.5285 992.5431 Red. masses -- 1.2869 1.3196 1.1313 Frc consts -- 0.7157 0.7536 0.6566 IR Inten -- 0.1533 2.8691 1.9305 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.06 0.04 0.01 0.05 0.00 0.00 0.01 2 6 -0.01 -0.07 -0.05 -0.06 0.00 -0.04 0.03 0.01 0.02 3 6 -0.01 0.07 -0.05 0.06 0.00 0.04 -0.03 0.01 -0.02 4 6 0.00 0.05 0.06 -0.04 0.01 -0.05 0.00 0.00 -0.01 5 1 -0.30 -0.07 -0.16 -0.25 -0.04 -0.18 -0.12 0.00 -0.07 6 1 -0.20 0.06 -0.07 0.22 0.02 0.07 -0.18 -0.05 -0.08 7 1 0.55 0.03 0.01 -0.32 0.04 -0.19 0.14 -0.01 0.05 8 1 -0.30 0.07 -0.16 0.25 -0.04 0.18 0.12 0.00 0.07 9 1 0.55 -0.03 0.01 0.32 0.04 0.19 -0.14 -0.01 -0.05 10 1 -0.20 -0.06 -0.07 -0.22 0.02 -0.07 0.18 -0.05 0.08 11 6 0.00 0.00 0.01 0.05 -0.02 0.04 -0.05 0.00 0.04 12 6 0.00 0.00 0.01 -0.05 -0.02 -0.04 0.05 0.00 -0.04 13 1 0.10 -0.04 0.05 -0.07 0.07 -0.03 0.53 0.00 0.11 14 1 0.05 -0.01 0.03 -0.39 0.07 -0.17 -0.30 -0.05 -0.16 15 1 0.05 0.01 0.03 0.39 0.07 0.17 0.30 -0.05 0.16 16 1 0.10 0.04 0.05 0.07 0.07 0.03 -0.53 0.00 -0.11 19 20 21 A A A Frequencies -- 1010.8959 1016.8336 1110.3216 Red. masses -- 1.1859 1.1251 1.6491 Frc consts -- 0.7140 0.6854 1.1978 IR Inten -- 27.9917 5.3625 1.4899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.04 0.01 -0.04 0.08 0.10 -0.07 2 6 0.06 -0.02 0.03 -0.02 -0.02 0.00 -0.07 0.03 0.05 3 6 0.06 0.02 0.03 0.02 -0.02 0.00 -0.07 -0.03 0.05 4 6 -0.01 0.01 -0.01 0.04 0.01 0.04 0.08 -0.10 -0.07 5 1 -0.08 0.07 -0.01 0.39 0.08 0.31 -0.16 0.55 0.04 6 1 -0.45 0.02 -0.13 0.34 0.11 0.18 -0.18 0.25 0.10 7 1 -0.09 0.06 -0.19 0.01 -0.03 0.08 0.15 -0.05 0.01 8 1 -0.08 -0.07 -0.01 -0.39 0.08 -0.31 -0.16 -0.55 0.04 9 1 -0.09 -0.06 -0.19 -0.01 -0.03 -0.08 0.15 0.05 0.01 10 1 -0.45 -0.02 -0.13 -0.34 0.11 -0.18 -0.18 -0.25 0.10 11 6 0.05 0.00 0.02 0.02 0.00 0.03 -0.01 -0.01 0.00 12 6 0.05 0.00 0.02 -0.02 0.00 -0.03 -0.01 0.01 0.00 13 1 -0.30 0.13 -0.09 0.13 0.02 0.03 0.05 -0.04 0.02 14 1 -0.28 0.09 -0.11 -0.22 0.02 -0.10 0.08 -0.04 0.03 15 1 -0.28 -0.09 -0.11 0.22 0.02 0.10 0.08 0.04 0.03 16 1 -0.30 -0.13 -0.09 -0.13 0.02 -0.03 0.05 0.04 0.02 22 23 24 A A A Frequencies -- 1114.6090 1255.4365 1260.6266 Red. masses -- 1.5296 1.4109 1.7929 Frc consts -- 1.1196 1.3102 1.6788 IR Inten -- 0.5011 0.0404 0.1188 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.08 0.05 0.01 0.00 -0.02 -0.04 0.04 0.04 2 6 -0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 -0.05 3 6 0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.02 -0.05 4 6 0.02 -0.08 -0.05 -0.01 0.00 0.02 -0.04 -0.04 0.04 5 1 0.12 -0.32 -0.02 0.06 -0.09 -0.05 -0.09 0.26 0.15 6 1 0.22 -0.21 -0.03 -0.04 0.07 0.04 0.27 -0.08 0.01 7 1 0.38 0.13 -0.31 -0.01 0.00 -0.01 0.07 0.02 -0.02 8 1 -0.12 -0.32 0.02 -0.06 -0.09 0.05 -0.09 -0.26 0.15 9 1 -0.38 0.13 0.31 0.01 0.00 0.01 0.07 -0.02 -0.02 10 1 -0.22 -0.21 0.03 0.04 0.07 -0.04 0.27 0.08 0.01 11 6 0.00 0.00 0.00 -0.04 0.00 0.13 0.02 0.16 0.00 12 6 0.00 0.00 0.00 0.04 0.00 -0.13 0.02 -0.16 0.00 13 1 -0.01 0.00 0.00 -0.09 0.45 -0.15 0.00 0.37 -0.10 14 1 -0.01 0.01 0.00 0.14 -0.45 -0.08 -0.07 0.36 0.06 15 1 0.01 0.01 0.00 -0.14 -0.45 0.08 -0.07 -0.36 0.06 16 1 0.01 0.00 0.00 0.09 0.45 0.15 0.00 -0.37 -0.10 25 26 27 A A A Frequencies -- 1281.4247 1326.9973 1454.9287 Red. masses -- 1.4702 1.5034 1.2175 Frc consts -- 1.4224 1.5598 1.5185 IR Inten -- 0.2759 1.5197 0.8202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.08 -0.05 0.01 0.06 -0.05 0.06 0.06 2 6 0.06 0.00 -0.09 0.06 0.00 -0.06 -0.01 0.00 0.02 3 6 -0.06 0.00 0.09 0.06 0.00 -0.06 0.01 0.00 -0.02 4 6 0.05 -0.02 -0.08 -0.05 -0.01 0.06 0.05 0.06 -0.06 5 1 -0.23 0.42 0.24 -0.21 0.41 0.22 0.11 -0.34 -0.09 6 1 0.25 -0.27 -0.14 0.19 -0.23 -0.12 0.10 -0.36 -0.10 7 1 0.05 -0.01 0.04 -0.03 0.02 -0.08 -0.20 -0.05 0.40 8 1 0.23 0.42 -0.24 -0.21 -0.41 0.22 -0.11 -0.34 0.09 9 1 -0.05 -0.01 -0.04 -0.03 -0.02 -0.08 0.20 -0.05 -0.40 10 1 -0.25 -0.27 0.14 0.19 0.23 -0.12 -0.10 -0.36 0.10 11 6 -0.01 0.00 0.02 0.01 -0.09 0.00 0.00 0.00 0.00 12 6 0.01 0.00 -0.02 0.01 0.09 0.00 0.00 0.00 0.00 13 1 -0.02 0.09 -0.03 -0.08 -0.21 0.05 0.01 0.00 0.00 14 1 0.08 -0.12 0.00 -0.05 -0.20 -0.09 0.01 0.00 0.00 15 1 -0.08 -0.12 0.00 -0.05 0.20 -0.09 -0.01 0.00 0.00 16 1 0.02 0.09 0.03 -0.08 0.21 0.05 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1492.4546 1514.2732 1568.0034 Red. masses -- 1.1082 1.6330 1.4344 Frc consts -- 1.4544 2.2063 2.0779 IR Inten -- 1.1776 6.8613 2.5628 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.16 0.01 -0.02 0.05 0.02 2 6 0.00 0.00 0.00 -0.03 -0.01 0.04 0.03 -0.05 -0.04 3 6 0.00 0.00 0.00 -0.03 0.01 0.04 0.03 0.05 -0.04 4 6 0.00 0.00 0.00 -0.02 -0.16 0.01 -0.02 -0.05 0.02 5 1 0.00 -0.01 0.00 0.15 -0.22 -0.13 0.04 -0.06 -0.01 6 1 -0.01 0.00 0.00 0.08 -0.30 -0.05 -0.03 0.32 0.09 7 1 0.00 0.00 0.00 0.27 0.05 -0.41 -0.10 0.02 0.26 8 1 0.00 -0.01 0.00 0.15 0.22 -0.13 0.04 0.06 -0.01 9 1 0.00 0.00 0.00 0.27 -0.05 -0.41 -0.10 -0.02 0.26 10 1 0.01 0.00 0.00 0.08 0.30 -0.05 -0.03 -0.32 0.09 11 6 0.01 0.07 0.00 0.02 0.01 0.00 0.02 0.10 0.01 12 6 -0.01 0.07 0.00 0.02 -0.01 0.00 0.02 -0.10 0.01 13 1 -0.19 -0.40 0.24 -0.09 -0.11 0.06 -0.18 -0.27 0.20 14 1 -0.02 -0.38 -0.31 -0.03 -0.11 -0.10 -0.03 -0.27 -0.27 15 1 0.02 -0.38 0.31 -0.03 0.11 -0.10 -0.03 0.27 -0.27 16 1 0.19 -0.40 -0.24 -0.09 0.11 0.06 -0.18 0.27 0.20 31 32 33 A A A Frequencies -- 1613.5652 1617.4249 3152.9362 Red. masses -- 2.4789 2.3675 1.0815 Frc consts -- 3.8026 3.6491 6.3347 IR Inten -- 1.3566 0.6245 4.0124 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.16 -0.04 -0.11 0.10 0.11 0.03 0.03 -0.04 2 6 -0.06 0.09 0.06 0.10 -0.10 -0.10 0.00 -0.01 0.00 3 6 -0.06 -0.09 0.06 -0.10 -0.10 0.10 0.00 -0.01 0.00 4 6 0.06 0.16 -0.04 0.11 0.10 -0.11 -0.03 0.03 0.04 5 1 -0.10 0.14 0.05 0.09 -0.37 -0.04 -0.34 -0.31 0.49 6 1 0.06 -0.36 -0.07 -0.06 0.38 0.03 -0.02 -0.03 0.06 7 1 0.07 -0.07 -0.22 0.16 -0.08 -0.33 0.01 0.20 0.02 8 1 -0.10 -0.14 0.05 -0.09 -0.37 0.04 0.34 -0.31 -0.49 9 1 0.07 0.07 -0.22 -0.16 -0.08 0.33 -0.01 0.20 -0.02 10 1 0.06 0.36 -0.07 0.06 0.38 -0.03 0.02 -0.03 -0.06 11 6 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.11 -0.22 0.21 0.01 0.00 0.00 0.00 -0.01 -0.02 14 1 0.04 -0.21 -0.23 0.01 0.00 0.01 -0.02 -0.02 0.03 15 1 0.04 0.21 -0.23 -0.01 0.00 -0.01 0.02 -0.02 -0.03 16 1 -0.11 0.22 0.21 -0.01 0.00 0.00 0.00 -0.01 0.02 34 35 36 A A A Frequencies -- 3162.3436 3163.2669 3170.5407 Red. masses -- 1.0534 1.0646 1.0617 Frc consts -- 6.2069 6.2763 6.2881 IR Inten -- 2.9751 23.2190 26.8943 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.02 -0.02 0.02 -0.01 0.00 0.01 2 6 0.01 -0.01 -0.01 -0.01 0.03 0.02 0.02 -0.03 -0.03 3 6 -0.01 -0.01 0.01 -0.01 -0.03 0.02 -0.02 -0.03 0.03 4 6 0.01 0.00 -0.01 -0.02 0.02 0.02 0.01 0.00 -0.01 5 1 0.05 0.05 -0.08 0.19 0.18 -0.28 0.08 0.07 -0.12 6 1 -0.04 -0.05 0.13 0.10 0.12 -0.29 -0.12 -0.15 0.35 7 1 0.01 0.15 0.02 0.02 0.48 0.06 0.02 0.51 0.06 8 1 -0.05 0.05 0.07 0.19 -0.18 -0.28 -0.09 0.07 0.12 9 1 -0.01 0.15 -0.02 0.02 -0.48 0.06 -0.02 0.51 -0.06 10 1 0.04 -0.05 -0.13 0.10 -0.12 -0.29 0.12 -0.15 -0.35 11 6 0.02 0.04 -0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 12 6 -0.02 0.04 0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 13 1 0.05 -0.19 -0.34 0.01 -0.03 -0.05 -0.02 0.07 0.12 14 1 -0.24 -0.27 0.41 -0.03 -0.04 0.06 0.08 0.09 -0.14 15 1 0.24 -0.27 -0.41 -0.03 0.04 0.06 -0.08 0.09 0.14 16 1 -0.05 -0.19 0.34 0.01 0.03 -0.05 0.02 0.07 -0.12 37 38 39 A A A Frequencies -- 3174.5700 3177.6143 3239.1892 Red. masses -- 1.0666 1.0830 1.1144 Frc consts -- 6.3330 6.4432 6.8891 IR Inten -- 10.6216 7.5676 1.0516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 0.03 0.02 -0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 3 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 4 6 -0.01 0.01 0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 5 1 0.10 0.09 -0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 6 1 -0.01 -0.02 0.04 0.09 0.11 -0.26 0.06 0.07 -0.17 7 1 0.00 0.01 0.00 0.01 0.28 0.03 0.01 0.16 0.02 8 1 0.10 -0.09 -0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 9 1 0.00 -0.01 0.00 0.01 -0.28 0.03 -0.01 0.16 -0.01 10 1 -0.01 0.02 0.04 0.09 -0.11 -0.26 -0.06 0.07 0.17 11 6 -0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 12 6 -0.02 0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 13 1 -0.05 0.20 0.36 -0.01 0.05 0.10 0.06 -0.27 -0.46 14 1 0.24 0.26 -0.40 0.06 0.07 -0.10 0.17 0.19 -0.27 15 1 0.24 -0.26 -0.40 0.06 -0.07 -0.10 -0.17 0.19 0.27 16 1 -0.05 -0.20 0.36 -0.01 -0.05 0.10 -0.06 -0.27 0.46 40 41 42 A A A Frequencies -- 3244.8586 3247.3222 3263.5333 Red. masses -- 1.1144 1.1140 1.1168 Frc consts -- 6.9133 6.9216 7.0080 IR Inten -- 8.1625 15.9530 22.2679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.05 -0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 3 6 0.01 -0.05 -0.04 -0.01 0.05 0.04 0.00 0.01 0.01 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.04 0.06 -0.03 -0.03 0.05 0.00 0.00 -0.01 6 1 -0.17 -0.19 0.48 -0.16 -0.18 0.47 0.02 0.02 -0.06 7 1 0.03 0.43 0.04 -0.02 -0.38 -0.03 0.00 -0.05 0.00 8 1 -0.04 0.04 0.06 0.03 -0.03 -0.05 0.00 0.00 -0.01 9 1 0.03 -0.43 0.04 0.02 -0.38 0.03 0.00 0.05 0.00 10 1 -0.17 0.19 0.48 0.16 -0.18 -0.47 0.02 -0.02 -0.06 11 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 0.07 12 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.07 13 1 0.01 -0.04 -0.07 0.02 -0.10 -0.17 0.06 -0.28 -0.48 14 1 0.02 0.02 -0.02 0.07 0.08 -0.12 0.19 0.22 -0.31 15 1 0.02 -0.02 -0.02 -0.07 0.08 0.12 0.19 -0.22 -0.31 16 1 0.01 0.04 -0.07 -0.02 -0.10 0.17 0.06 0.28 -0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 415.78225 521.89047 800.10955 X 0.99977 0.00000 -0.02154 Y 0.00000 1.00000 0.00000 Z 0.02154 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20832 0.16596 0.10825 Rotational constants (GHZ): 4.34059 3.45808 2.25562 1 imaginary frequencies ignored. Zero-point vibrational energy 369083.8 (Joules/Mol) 88.21313 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.33 293.36 409.33 542.78 582.21 (Kelvin) 705.66 850.64 897.80 1002.50 1125.84 1173.05 1230.43 1309.65 1369.21 1397.79 1416.52 1428.05 1454.45 1462.99 1597.50 1603.67 1806.29 1813.76 1843.68 1909.25 2093.32 2147.31 2178.70 2256.00 2321.56 2327.11 4536.37 4549.90 4551.23 4561.70 4567.49 4571.87 4660.46 4668.62 4672.17 4695.49 Zero-point correction= 0.140577 (Hartree/Particle) Thermal correction to Energy= 0.146994 Thermal correction to Enthalpy= 0.147938 Thermal correction to Gibbs Free Energy= 0.111010 Sum of electronic and zero-point Energies= -234.403320 Sum of electronic and thermal Energies= -234.396903 Sum of electronic and thermal Enthalpies= -234.395958 Sum of electronic and thermal Free Energies= -234.432886 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.240 24.803 77.721 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.463 18.842 11.938 Vibration 1 0.614 1.918 2.863 Vibration 2 0.640 1.834 2.098 Vibration 3 0.683 1.702 1.506 Vibration 4 0.748 1.519 1.050 Vibration 5 0.770 1.460 0.946 Vibration 6 0.846 1.271 0.682 Vibration 7 0.949 1.050 0.465 Q Log10(Q) Ln(Q) Total Bot 0.868930D-51 -51.061015 -117.572332 Total V=0 0.397727D+14 13.599585 31.314201 Vib (Bot) 0.199317D-63 -63.700456 -146.675721 Vib (Bot) 1 0.149947D+01 0.175938 0.405113 Vib (Bot) 2 0.976445D+00 -0.010352 -0.023837 Vib (Bot) 3 0.674176D+00 -0.171227 -0.394264 Vib (Bot) 4 0.480195D+00 -0.318582 -0.733563 Vib (Bot) 5 0.438954D+00 -0.357581 -0.823360 Vib (Bot) 6 0.337929D+00 -0.471175 -1.084920 Vib (Bot) 7 0.254836D+00 -0.593738 -1.367133 Vib (V=0) 0.912312D+01 0.960144 2.210812 Vib (V=0) 1 0.208064D+01 0.318196 0.732674 Vib (V=0) 2 0.159702D+01 0.203309 0.468137 Vib (V=0) 3 0.133935D+01 0.126895 0.292187 Vib (V=0) 4 0.119324D+01 0.076729 0.176676 Vib (V=0) 5 0.116534D+01 0.066454 0.153015 Vib (V=0) 6 0.110349D+01 0.042767 0.098475 Vib (V=0) 7 0.106120D+01 0.025796 0.059397 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149157D+06 5.173644 11.912755 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035835 0.000017210 0.000012782 2 6 0.000001523 -0.000016580 -0.000028032 3 6 0.000002319 0.000017612 -0.000027709 4 6 -0.000036420 -0.000017987 0.000012757 5 1 -0.000002223 -0.000003765 -0.000004233 6 1 -0.000011235 -0.000012627 0.000009081 7 1 -0.000010609 0.000006691 0.000013307 8 1 -0.000002182 0.000003685 -0.000004279 9 1 -0.000010370 -0.000006681 0.000013260 10 1 -0.000011416 0.000012617 0.000008664 11 6 0.000028352 -0.000006362 0.000004337 12 6 0.000028270 0.000006066 0.000003307 13 1 0.000001616 0.000001002 -0.000002358 14 1 0.000028376 -0.000007422 -0.000004396 15 1 0.000027345 0.000007252 -0.000003849 16 1 0.000002489 -0.000000712 -0.000002639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036420 RMS 0.000014860 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040654 RMS 0.000009656 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02854 0.00142 0.00587 0.00646 0.00922 Eigenvalues --- 0.01217 0.01473 0.01709 0.01811 0.02057 Eigenvalues --- 0.02145 0.02188 0.02407 0.02646 0.02668 Eigenvalues --- 0.03486 0.04113 0.04437 0.04967 0.05043 Eigenvalues --- 0.05609 0.05625 0.05669 0.06947 0.09978 Eigenvalues --- 0.12310 0.12417 0.15835 0.30941 0.31567 Eigenvalues --- 0.33482 0.34301 0.35215 0.35397 0.35967 Eigenvalues --- 0.36073 0.36204 0.36629 0.36775 0.45068 Eigenvalues --- 0.45268 0.50084 Eigenvectors required to have negative eigenvalues: R10 R6 D51 D47 D1 1 0.53586 0.53586 -0.17490 0.17490 -0.16648 D25 D4 D26 D57 D54 1 0.16648 -0.14287 0.14287 0.13242 -0.13242 Angle between quadratic step and forces= 61.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027924 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61344 0.00003 0.00000 0.00015 0.00015 2.61359 R2 2.65929 0.00000 0.00000 -0.00009 -0.00009 2.65920 R3 2.05806 0.00001 0.00000 0.00002 0.00002 2.05809 R4 2.04850 0.00000 0.00000 0.00002 0.00002 2.04852 R5 2.05469 0.00000 0.00000 0.00002 0.00002 2.05471 R6 4.29417 0.00004 0.00000 -0.00012 -0.00012 4.29405 R7 2.61344 0.00003 0.00000 0.00015 0.00015 2.61358 R8 2.05469 0.00000 0.00000 0.00002 0.00002 2.05471 R9 2.04850 0.00000 0.00000 0.00002 0.00002 2.04852 R10 4.29415 0.00004 0.00000 -0.00009 -0.00009 4.29405 R11 2.05806 0.00001 0.00000 0.00002 0.00002 2.05809 R12 4.49593 0.00002 0.00000 0.00139 0.00139 4.49732 R13 4.49590 0.00002 0.00000 0.00142 0.00142 4.49732 R14 2.61898 0.00001 0.00000 0.00013 0.00013 2.61911 R15 2.04882 0.00000 0.00000 0.00001 0.00001 2.04882 R16 2.05275 0.00000 0.00000 0.00003 0.00003 2.05278 R17 2.05275 0.00000 0.00000 0.00003 0.00003 2.05278 R18 2.04882 0.00000 0.00000 0.00001 0.00001 2.04882 A1 2.12980 0.00000 0.00000 0.00006 0.00006 2.12987 A2 2.07121 0.00000 0.00000 -0.00006 -0.00006 2.07115 A3 2.05796 0.00000 0.00000 -0.00004 -0.00004 2.05793 A4 2.10602 0.00000 0.00000 -0.00010 -0.00010 2.10592 A5 2.09494 0.00000 0.00000 -0.00009 -0.00009 2.09485 A6 1.78467 0.00002 0.00000 0.00033 0.00033 1.78500 A7 1.99833 0.00000 0.00000 -0.00017 -0.00017 1.99816 A8 1.47738 -0.00001 0.00000 0.00019 0.00019 1.47758 A9 1.82316 0.00001 0.00000 0.00029 0.00029 1.82344 A10 2.09494 0.00000 0.00000 -0.00009 -0.00009 2.09485 A11 2.10602 0.00000 0.00000 -0.00010 -0.00010 2.10592 A12 1.78467 0.00002 0.00000 0.00033 0.00033 1.78500 A13 1.99833 0.00000 0.00000 -0.00017 -0.00017 1.99816 A14 1.82315 0.00001 0.00000 0.00030 0.00030 1.82344 A15 1.47739 -0.00001 0.00000 0.00018 0.00018 1.47758 A16 2.12980 0.00000 0.00000 0.00006 0.00006 2.12987 A17 2.05796 0.00000 0.00000 -0.00004 -0.00004 2.05793 A18 2.07121 0.00000 0.00000 -0.00006 -0.00006 2.07115 A19 1.48779 0.00001 0.00000 -0.00007 -0.00007 1.48771 A20 1.48777 0.00001 0.00000 -0.00005 -0.00005 1.48771 A21 1.90441 0.00000 0.00000 0.00003 0.00003 1.90445 A22 1.59361 0.00000 0.00000 -0.00007 -0.00007 1.59354 A23 1.58375 0.00000 0.00000 0.00069 0.00069 1.58444 A24 2.09535 0.00000 0.00000 -0.00004 -0.00004 2.09531 A25 2.09436 0.00000 0.00000 -0.00020 -0.00020 2.09416 A26 2.00998 0.00000 0.00000 -0.00003 -0.00003 2.00995 A27 1.90441 0.00000 0.00000 0.00004 0.00004 1.90445 A28 1.58377 0.00000 0.00000 0.00067 0.00067 1.58444 A29 1.59359 0.00000 0.00000 -0.00005 -0.00005 1.59354 A30 2.09436 0.00000 0.00000 -0.00020 -0.00020 2.09416 A31 2.09535 0.00000 0.00000 -0.00004 -0.00004 2.09531 A32 2.00998 0.00000 0.00000 -0.00003 -0.00003 2.00995 A33 1.38379 0.00000 0.00000 -0.00051 -0.00051 1.38327 A34 1.38378 0.00000 0.00000 -0.00050 -0.00050 1.38327 D1 0.57777 0.00001 0.00000 0.00077 0.00077 0.57854 D2 -3.01585 -0.00001 0.00000 -0.00019 -0.00019 -3.01604 D3 -1.01085 0.00002 0.00000 0.00037 0.00037 -1.01048 D4 -2.80347 0.00000 0.00000 0.00063 0.00063 -2.80285 D5 -0.11391 -0.00001 0.00000 -0.00034 -0.00034 -0.11424 D6 1.89110 0.00001 0.00000 0.00022 0.00022 1.89132 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.90368 -0.00001 0.00000 -0.00015 -0.00015 2.90353 D9 -2.90368 0.00001 0.00000 0.00015 0.00015 -2.90353 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.13089 -0.00001 0.00000 -0.00033 -0.00033 -2.13122 D12 1.43926 0.00001 0.00000 0.00056 0.00056 1.43982 D13 -0.36660 0.00000 0.00000 0.00017 0.00017 -0.36643 D14 0.86365 -0.00001 0.00000 -0.00029 -0.00029 0.86336 D15 2.99740 -0.00001 0.00000 -0.00022 -0.00022 2.99717 D16 -1.27532 -0.00001 0.00000 -0.00023 -0.00023 -1.27555 D17 -1.23521 -0.00001 0.00000 -0.00024 -0.00024 -1.23544 D18 0.89854 -0.00001 0.00000 -0.00017 -0.00017 0.89837 D19 2.90901 0.00000 0.00000 -0.00018 -0.00018 2.90883 D20 3.05920 0.00000 0.00000 -0.00011 -0.00011 3.05910 D21 -1.09023 0.00000 0.00000 -0.00004 -0.00004 -1.09027 D22 0.92024 0.00000 0.00000 -0.00005 -0.00005 0.92019 D23 3.01585 0.00001 0.00000 0.00019 0.00019 3.01604 D24 0.11391 0.00001 0.00000 0.00034 0.00034 0.11424 D25 -0.57777 -0.00001 0.00000 -0.00077 -0.00077 -0.57854 D26 2.80347 0.00000 0.00000 -0.00063 -0.00063 2.80285 D27 1.01086 -0.00002 0.00000 -0.00038 -0.00038 1.01048 D28 -1.89108 -0.00001 0.00000 -0.00024 -0.00024 -1.89132 D29 2.13090 0.00001 0.00000 0.00031 0.00031 2.13121 D30 -1.43924 -0.00001 0.00000 -0.00058 -0.00058 -1.43982 D31 0.36661 0.00000 0.00000 -0.00018 -0.00018 0.36643 D32 -0.86368 0.00001 0.00000 0.00033 0.00033 -0.86336 D33 1.27529 0.00001 0.00000 0.00026 0.00026 1.27555 D34 -2.99742 0.00001 0.00000 0.00025 0.00025 -2.99717 D35 -3.05923 0.00000 0.00000 0.00014 0.00014 -3.05910 D36 -0.92026 0.00000 0.00000 0.00007 0.00007 -0.92019 D37 1.09021 0.00000 0.00000 0.00006 0.00006 1.09027 D38 1.23518 0.00001 0.00000 0.00027 0.00027 1.23545 D39 -2.90903 0.00000 0.00000 0.00020 0.00020 -2.90883 D40 -0.89856 0.00001 0.00000 0.00019 0.00019 -0.89837 D41 0.86301 0.00000 0.00000 -0.00042 -0.00042 0.86259 D42 -0.86303 0.00000 0.00000 0.00044 0.00044 -0.86259 D43 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D44 -1.78842 -0.00001 0.00000 -0.00078 -0.00078 -1.78920 D45 1.80125 0.00000 0.00000 -0.00007 -0.00007 1.80118 D46 -1.80124 0.00000 0.00000 0.00007 0.00007 -1.80118 D47 2.69350 0.00000 0.00000 -0.00069 -0.00069 2.69281 D48 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D49 1.78843 0.00001 0.00000 0.00077 0.00077 1.78920 D50 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D51 -2.69352 0.00001 0.00000 0.00071 0.00071 -2.69281 D52 0.36961 0.00000 0.00000 -0.00013 -0.00013 0.36947 D53 -1.59707 -0.00001 0.00000 -0.00056 -0.00056 -1.59763 D54 1.97170 0.00000 0.00000 0.00011 0.00011 1.97181 D55 -0.36960 0.00000 0.00000 0.00012 0.00012 -0.36947 D56 1.59709 0.00001 0.00000 0.00053 0.00053 1.59763 D57 -1.97168 0.00000 0.00000 -0.00014 -0.00014 -1.97181 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001252 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-9.061869D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.383 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4072 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R4 R(2,6) 1.084 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0873 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2724 -DE/DX = 0.0 ! ! R7 R(3,4) 1.383 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0873 -DE/DX = 0.0 ! ! R9 R(3,10) 1.084 -DE/DX = 0.0 ! ! R10 R(3,11) 2.2724 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0891 -DE/DX = 0.0 ! ! R12 R(6,15) 2.3791 -DE/DX = 0.0 ! ! R13 R(10,14) 2.3791 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3859 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0842 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0863 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0863 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,4) 122.0288 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.6713 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.9125 -DE/DX = 0.0 ! ! A4 A(1,2,6) 120.666 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.0313 -DE/DX = 0.0 ! ! A6 A(1,2,12) 102.2542 -DE/DX = 0.0 ! ! A7 A(6,2,9) 114.4961 -DE/DX = 0.0 ! ! A8 A(6,2,12) 84.6478 -DE/DX = 0.0 ! ! A9 A(9,2,12) 104.4591 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.0313 -DE/DX = 0.0 ! ! A11 A(4,3,10) 120.666 -DE/DX = 0.0 ! ! A12 A(4,3,11) 102.2543 -DE/DX = 0.0 ! ! A13 A(7,3,10) 114.496 -DE/DX = 0.0 ! ! A14 A(7,3,11) 104.4586 -DE/DX = 0.0 ! ! A15 A(10,3,11) 84.6484 -DE/DX = 0.0 ! ! A16 A(1,4,3) 122.0286 -DE/DX = 0.0 ! ! A17 A(1,4,8) 117.9126 -DE/DX = 0.0 ! ! A18 A(3,4,8) 118.6714 -DE/DX = 0.0 ! ! A19 A(2,6,15) 85.2438 -DE/DX = 0.0 ! ! A20 A(3,10,14) 85.2427 -DE/DX = 0.0 ! ! A21 A(3,11,12) 109.1149 -DE/DX = 0.0 ! ! A22 A(3,11,13) 91.3073 -DE/DX = 0.0 ! ! A23 A(3,11,14) 90.7422 -DE/DX = 0.0 ! ! A24 A(12,11,13) 120.0547 -DE/DX = 0.0 ! ! A25 A(12,11,14) 119.9978 -DE/DX = 0.0 ! ! A26 A(13,11,14) 115.1636 -DE/DX = 0.0 ! ! A27 A(2,12,11) 109.1148 -DE/DX = 0.0 ! ! A28 A(2,12,15) 90.7433 -DE/DX = 0.0 ! ! A29 A(2,12,16) 91.3059 -DE/DX = 0.0 ! ! A30 A(11,12,15) 119.9979 -DE/DX = 0.0 ! ! A31 A(11,12,16) 120.0548 -DE/DX = 0.0 ! ! A32 A(15,12,16) 115.1635 -DE/DX = 0.0 ! ! A33 A(10,14,11) 79.285 -DE/DX = 0.0 ! ! A34 A(6,15,12) 79.2845 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 33.1036 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -172.7955 -DE/DX = 0.0 ! ! D3 D(4,1,2,12) -57.9174 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -160.6272 -DE/DX = 0.0 ! ! D5 D(5,1,2,9) -6.5263 -DE/DX = 0.0 ! ! D6 D(5,1,2,12) 108.3518 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,4,8) 166.3687 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -166.3686 -DE/DX = 0.0 ! ! D10 D(5,1,4,8) 0.0001 -DE/DX = 0.0 ! ! D11 D(1,2,6,15) -122.0907 -DE/DX = 0.0 ! ! D12 D(9,2,6,15) 82.4635 -DE/DX = 0.0 ! ! D13 D(12,2,6,15) -21.0044 -DE/DX = 0.0 ! ! D14 D(1,2,12,11) 49.4835 -DE/DX = 0.0 ! ! D15 D(1,2,12,15) 171.7382 -DE/DX = 0.0 ! ! D16 D(1,2,12,16) -73.0703 -DE/DX = 0.0 ! ! D17 D(6,2,12,11) -70.7722 -DE/DX = 0.0 ! ! D18 D(6,2,12,15) 51.4824 -DE/DX = 0.0 ! ! D19 D(6,2,12,16) 166.6739 -DE/DX = 0.0 ! ! D20 D(9,2,12,11) 175.2795 -DE/DX = 0.0 ! ! D21 D(9,2,12,15) -62.4659 -DE/DX = 0.0 ! ! D22 D(9,2,12,16) 52.7256 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 172.7956 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) 6.5264 -DE/DX = 0.0 ! ! D25 D(10,3,4,1) -33.1037 -DE/DX = 0.0 ! ! D26 D(10,3,4,8) 160.6271 -DE/DX = 0.0 ! ! D27 D(11,3,4,1) 57.918 -DE/DX = 0.0 ! ! D28 D(11,3,4,8) -108.3512 -DE/DX = 0.0 ! ! D29 D(4,3,10,14) 122.0917 -DE/DX = 0.0 ! ! D30 D(7,3,10,14) -82.4626 -DE/DX = 0.0 ! ! D31 D(11,3,10,14) 21.005 -DE/DX = 0.0 ! ! D32 D(4,3,11,12) -49.4854 -DE/DX = 0.0 ! ! D33 D(4,3,11,13) 73.0688 -DE/DX = 0.0 ! ! D34 D(4,3,11,14) -171.7396 -DE/DX = 0.0 ! ! D35 D(7,3,11,12) -175.2812 -DE/DX = 0.0 ! ! D36 D(7,3,11,13) -52.7269 -DE/DX = 0.0 ! ! D37 D(7,3,11,14) 62.4646 -DE/DX = 0.0 ! ! D38 D(10,3,11,12) 70.7705 -DE/DX = 0.0 ! ! D39 D(10,3,11,13) -166.6752 -DE/DX = 0.0 ! ! D40 D(10,3,11,14) -51.4837 -DE/DX = 0.0 ! ! D41 D(2,6,15,12) 49.447 -DE/DX = 0.0 ! ! D42 D(3,10,14,11) -49.4482 -DE/DX = 0.0 ! ! D43 D(3,11,12,2) 0.001 -DE/DX = 0.0 ! ! D44 D(3,11,12,15) -102.4691 -DE/DX = 0.0 ! ! D45 D(3,11,12,16) 103.204 -DE/DX = 0.0 ! ! D46 D(13,11,12,2) -103.2037 -DE/DX = 0.0 ! ! D47 D(13,11,12,15) 154.3262 -DE/DX = 0.0 ! ! D48 D(13,11,12,16) -0.0007 -DE/DX = 0.0 ! ! D49 D(14,11,12,2) 102.4696 -DE/DX = 0.0 ! ! D50 D(14,11,12,15) -0.0004 -DE/DX = 0.0 ! ! D51 D(14,11,12,16) -154.3273 -DE/DX = 0.0 ! ! D52 D(3,11,14,10) 21.1769 -DE/DX = 0.0 ! ! D53 D(12,11,14,10) -91.5056 -DE/DX = 0.0 ! ! D54 D(13,11,14,10) 112.9702 -DE/DX = 0.0 ! ! D55 D(2,12,15,6) -21.1764 -DE/DX = 0.0 ! ! D56 D(11,12,15,6) 91.5068 -DE/DX = 0.0 ! ! D57 D(16,12,15,6) -112.9688 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP87|Freq|RB3LYP|6-31G(d)|C6H10|KK2311|03- Dec-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d) Freq||KK_but_et_noeigen_DFT||0,1|C,-1.3245157231,-0.7035306989,- 0.2848827773|C,-0.4460181181,-1.4370519141,0.4915176971|C,-0.445815544 6,1.4370850411,0.491545964|C,-1.3244172013,0.7037053609,-0.2848689679| H,-1.8751778204,-1.2133083489,-1.0741826348|H,-0.1215929562,-1.0681212 835,1.4578155504|H,-0.3930085214,2.5174170932,0.3806126545|H,-1.875008 2298,1.2135770248,-1.074157597|H,-0.3933637122,-2.5173888649,0.3805604 465|H,-0.1214421937,1.0680891866,1.4578370286|C,1.5751545755,0.6928453 095,-0.2333154742|C,1.575069099,-0.693057542,-0.2333149462|H,1.4685285 447,1.23584141,-1.1656498526|H,2.076490516,1.2359135537,0.5627494082|H 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File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 23:08:52 2013.