Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2644. 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 12-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk Default route: MaxDisk=10GB -------------------------------------------- # opt freq rb3lyp/6-31g(d) geom=connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; -------- chairts2 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41249 0.00035 -0.27767 H 1.80432 0.00046 -1.27963 C 0.97738 -1.20593 0.25677 H 1.30135 -2.12547 -0.19847 H 0.82319 -1.2778 1.31746 C 0.97675 1.20641 0.25675 H 1.30028 2.12608 -0.19855 H 0.82252 1.27824 1.31744 C -1.41251 -0.00036 0.27768 H -1.80433 -0.00046 1.27964 C -0.97738 1.20593 -0.25675 H -1.30132 2.12545 0.19856 H -0.8232 1.2778 -1.31744 C -0.97674 -1.20641 -0.25678 H -1.30024 -2.1261 0.19849 H -0.8225 -1.27817 -1.31747 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 estimate D2E/DX2 ! ! R2 R(1,3) 1.3893 estimate D2E/DX2 ! ! R3 R(1,6) 1.3893 estimate D2E/DX2 ! ! R4 R(3,4) 1.076 estimate D2E/DX2 ! ! R5 R(3,5) 1.0742 estimate D2E/DX2 ! ! R6 R(3,14) 2.0205 estimate D2E/DX2 ! ! R7 R(6,7) 1.076 estimate D2E/DX2 ! ! R8 R(6,8) 1.0742 estimate D2E/DX2 ! ! R9 R(6,11) 2.0205 estimate D2E/DX2 ! ! R10 R(9,10) 1.0759 estimate D2E/DX2 ! ! R11 R(9,11) 1.3893 estimate D2E/DX2 ! ! R12 R(9,14) 1.3893 estimate D2E/DX2 ! ! R13 R(11,12) 1.076 estimate D2E/DX2 ! ! R14 R(11,13) 1.0742 estimate D2E/DX2 ! ! R15 R(14,15) 1.076 estimate D2E/DX2 ! ! R16 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1918 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1909 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.5018 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.0108 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.8738 estimate D2E/DX2 ! ! A6 A(1,3,14) 101.8488 estimate D2E/DX2 ! ! A7 A(4,3,5) 113.8157 estimate D2E/DX2 ! ! A8 A(4,3,14) 100.5715 estimate D2E/DX2 ! ! A9 A(5,3,14) 96.4385 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.007 estimate D2E/DX2 ! ! A11 A(1,6,8) 118.8754 estimate D2E/DX2 ! ! A12 A(1,6,11) 101.8513 estimate D2E/DX2 ! ! A13 A(7,6,8) 113.8177 estimate D2E/DX2 ! ! A14 A(7,6,11) 100.5717 estimate D2E/DX2 ! ! A15 A(8,6,11) 96.4364 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.1911 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.1923 estimate D2E/DX2 ! ! A18 A(11,9,14) 120.5003 estimate D2E/DX2 ! ! A19 A(6,11,9) 101.8505 estimate D2E/DX2 ! ! A20 A(6,11,12) 100.5694 estimate D2E/DX2 ! ! A21 A(6,11,13) 96.4369 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.009 estimate D2E/DX2 ! ! A23 A(9,11,13) 118.8729 estimate D2E/DX2 ! ! A24 A(12,11,13) 113.8196 estimate D2E/DX2 ! ! A25 A(3,14,9) 101.8516 estimate D2E/DX2 ! ! A26 A(3,14,15) 100.5698 estimate D2E/DX2 ! ! A27 A(3,14,16) 96.4376 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.0077 estimate D2E/DX2 ! ! A29 A(9,14,16) 118.8735 estimate D2E/DX2 ! ! A30 A(15,14,16) 113.819 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 18.0804 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 164.4967 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -91.2307 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 177.7725 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -35.8111 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 68.4615 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -18.0801 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -164.4966 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 91.2313 estimate D2E/DX2 ! ! D10 D(3,1,6,7) -177.7725 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 35.8111 estimate D2E/DX2 ! ! D12 D(3,1,6,11) -68.461 estimate D2E/DX2 ! ! D13 D(1,3,14,9) -54.9766 estimate D2E/DX2 ! ! D14 D(1,3,14,15) -177.8784 estimate D2E/DX2 ! ! D15 D(1,3,14,16) 66.3694 estimate D2E/DX2 ! ! D16 D(4,3,14,9) -177.8813 estimate D2E/DX2 ! ! D17 D(4,3,14,15) 59.2169 estimate D2E/DX2 ! ! D18 D(4,3,14,16) -56.5354 estimate D2E/DX2 ! ! D19 D(5,3,14,9) 66.3692 estimate D2E/DX2 ! ! D20 D(5,3,14,15) -56.5325 estimate D2E/DX2 ! ! D21 D(5,3,14,16) -172.2848 estimate D2E/DX2 ! ! D22 D(1,6,11,9) 54.9738 estimate D2E/DX2 ! ! D23 D(1,6,11,12) 177.8764 estimate D2E/DX2 ! ! D24 D(1,6,11,13) -66.371 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 177.8754 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -59.222 estimate D2E/DX2 ! ! D27 D(7,6,11,13) 56.5306 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -66.3737 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 56.5289 estimate D2E/DX2 ! ! D30 D(8,6,11,13) 172.2815 estimate D2E/DX2 ! ! D31 D(10,9,11,6) 91.2307 estimate D2E/DX2 ! ! D32 D(10,9,11,12) -18.0783 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -164.498 estimate D2E/DX2 ! ! D34 D(14,9,11,6) -68.4592 estimate D2E/DX2 ! ! D35 D(14,9,11,12) -177.7681 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 35.8121 estimate D2E/DX2 ! ! D37 D(10,9,14,3) -91.228 estimate D2E/DX2 ! ! D38 D(10,9,14,15) 18.0816 estimate D2E/DX2 ! ! D39 D(10,9,14,16) 164.4989 estimate D2E/DX2 ! ! D40 D(11,9,14,3) 68.4616 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 177.7712 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -35.8115 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412486 0.000353 -0.277674 2 1 0 1.804321 0.000457 -1.279630 3 6 0 0.977377 -1.205933 0.256773 4 1 0 1.301349 -2.125473 -0.198470 5 1 0 0.823190 -1.277800 1.317463 6 6 0 0.976749 1.206412 0.256753 7 1 0 1.300277 2.126078 -0.198552 8 1 0 0.822517 1.278241 1.317435 9 6 0 -1.412506 -0.000356 0.277676 10 1 0 -1.804326 -0.000461 1.279642 11 6 0 -0.977383 1.205931 -0.256751 12 1 0 -1.301322 2.125450 0.198560 13 1 0 -0.823195 1.277795 -1.317436 14 6 0 -0.976736 -1.206408 -0.256783 15 1 0 -1.300238 -2.126098 0.198492 16 1 0 -0.822497 -1.278173 -1.317467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 C 1.389273 2.121261 0.000000 4 H 2.130202 2.437512 1.075992 0.000000 5 H 2.127300 3.056379 1.074245 1.801455 0.000000 6 C 1.389265 2.121244 2.412345 3.378469 2.705549 7 H 2.130154 2.437428 3.378444 4.251551 3.756634 8 H 2.127307 3.056373 2.705569 3.756663 2.556041 9 C 2.879061 3.573958 2.676825 3.479633 2.776933 10 H 3.573949 4.424049 3.199577 4.042983 2.921792 11 C 2.676813 3.199582 3.146726 4.036616 3.448062 12 H 3.479596 4.042977 4.036579 5.000188 4.165046 13 H 2.776911 2.921791 3.448057 4.165094 4.022977 14 C 2.676769 3.199534 2.020470 2.457184 2.392296 15 H 3.479569 4.042940 2.457159 2.631698 2.545712 16 H 2.776859 2.921729 2.392279 2.545740 3.106629 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074241 1.801471 0.000000 9 C 2.676801 3.479613 2.776911 0.000000 10 H 3.199566 4.042992 2.921782 1.075853 0.000000 11 C 2.020475 2.457192 2.392265 1.389271 2.121254 12 H 2.457158 2.631732 2.545650 2.130181 2.437468 13 H 2.392272 2.545706 3.106592 2.127285 3.056366 14 C 3.146669 4.036538 3.448036 1.389282 2.121277 15 H 4.036544 5.000132 4.165051 2.130177 2.437483 16 H 3.447987 4.164981 4.022938 2.127301 3.056389 11 12 13 14 15 11 C 0.000000 12 H 1.075992 0.000000 13 H 1.074240 1.801491 0.000000 14 C 2.412339 3.378457 2.705517 0.000000 15 H 3.378446 4.251548 3.756607 1.075992 0.000000 16 H 2.705528 3.756629 2.555968 1.074239 1.801484 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 -1.412486 -0.000348 -0.277674 2 1 0 -1.804321 -0.000451 -1.279630 3 6 0 -0.977373 1.205936 0.256773 4 1 0 -1.301342 2.125477 -0.198470 5 1 0 -0.823186 1.277803 1.317463 6 6 0 -0.976753 -1.206409 0.256753 7 1 0 -1.300284 -2.126074 -0.198552 8 1 0 -0.822521 -1.278238 1.317435 9 6 0 1.412506 0.000352 0.277676 10 1 0 1.804326 0.000455 1.279642 11 6 0 0.977379 -1.205934 -0.256751 12 1 0 1.301315 -2.125454 0.198560 13 1 0 0.823191 -1.277797 -1.317436 14 6 0 0.976740 1.206405 -0.256783 15 1 0 1.300245 2.126094 0.198492 16 1 0 0.822501 1.278171 -1.317467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906984 4.0336415 2.4716335 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 231.7587562363 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= 4.05D-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) = -234.554469485 A.U. after 13 cycles NFock= 13 Conv=0.39D-08 -V/T= 2.0088 ********************************************************************** 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 -- -10.18064 -10.18064 -10.18063 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16428 -0.80946 -0.75412 -0.69866 -0.63358 Alpha occ. eigenvalues -- -0.55681 -0.54559 -0.47459 -0.45426 -0.43561 Alpha occ. eigenvalues -- -0.40537 -0.37428 -0.36276 -0.35923 -0.35146 Alpha occ. eigenvalues -- -0.33795 -0.25144 -0.19863 Alpha virt. eigenvalues -- 0.00315 0.05040 0.11105 0.11487 0.13350 Alpha virt. eigenvalues -- 0.14414 0.15287 0.15850 0.19326 0.19532 Alpha virt. eigenvalues -- 0.20365 0.20556 0.22948 0.31507 0.32009 Alpha virt. eigenvalues -- 0.36211 0.36528 0.50414 0.50718 0.51346 Alpha virt. eigenvalues -- 0.52543 0.57458 0.57526 0.60769 0.63212 Alpha virt. eigenvalues -- 0.63415 0.65707 0.67288 0.73332 0.75328 Alpha virt. eigenvalues -- 0.80033 0.81749 0.82566 0.85338 0.87110 Alpha virt. eigenvalues -- 0.87620 0.88490 0.91303 0.95032 0.95385 Alpha virt. eigenvalues -- 0.96034 0.97171 0.99105 1.07668 1.17180 Alpha virt. eigenvalues -- 1.18931 1.22736 1.23585 1.38001 1.39787 Alpha virt. eigenvalues -- 1.41910 1.54302 1.56238 1.56326 1.73332 Alpha virt. eigenvalues -- 1.74433 1.74776 1.79715 1.81798 1.90162 Alpha virt. eigenvalues -- 1.99386 2.02592 2.04831 2.07415 2.08754 Alpha virt. eigenvalues -- 2.10249 2.24494 2.27062 2.27315 2.27763 Alpha virt. eigenvalues -- 2.30197 2.30997 2.33057 2.50893 2.54262 Alpha virt. eigenvalues -- 2.60299 2.60513 2.77895 2.81349 2.86798 Alpha virt. eigenvalues -- 2.89754 4.17400 4.27041 4.28238 4.41850 Alpha virt. eigenvalues -- 4.42268 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786319 0.379947 0.566676 -0.028269 -0.033452 0.566687 2 H 0.379947 0.617821 -0.054912 -0.007556 0.005998 -0.054912 3 C 0.566676 -0.054912 5.088272 0.362201 0.377039 -0.046239 4 H -0.028269 -0.007556 0.362201 0.574625 -0.042445 0.005825 5 H -0.033452 0.005998 0.377039 -0.042445 0.571800 -0.009276 6 C 0.566687 -0.054912 -0.046239 0.005825 -0.009276 5.088276 7 H -0.028271 -0.007557 0.005825 -0.000231 -0.000096 0.362201 8 H -0.033452 0.005998 -0.009275 -0.000096 0.005322 0.377041 9 C -0.052442 -0.000374 -0.038317 0.001937 -0.006979 -0.038321 10 H -0.000374 0.000027 -0.001123 -0.000045 0.001551 -0.001122 11 C -0.038319 -0.001122 -0.023392 0.000595 -0.000205 0.137346 12 H 0.001937 -0.000045 0.000595 -0.000002 -0.000044 -0.008703 13 H -0.006980 0.001551 -0.000205 -0.000044 0.000080 -0.020629 14 C -0.038322 -0.001123 0.137356 -0.008702 -0.020629 -0.023394 15 H 0.001937 -0.000045 -0.008703 -0.000773 -0.002026 0.000595 16 H -0.006980 0.001551 -0.020630 -0.002026 0.002259 -0.000205 7 8 9 10 11 12 1 C -0.028271 -0.033452 -0.052442 -0.000374 -0.038319 0.001937 2 H -0.007557 0.005998 -0.000374 0.000027 -0.001122 -0.000045 3 C 0.005825 -0.009275 -0.038317 -0.001123 -0.023392 0.000595 4 H -0.000231 -0.000096 0.001937 -0.000045 0.000595 -0.000002 5 H -0.000096 0.005322 -0.006979 0.001551 -0.000205 -0.000044 6 C 0.362201 0.377041 -0.038321 -0.001122 0.137346 -0.008703 7 H 0.574628 -0.042443 0.001937 -0.000045 -0.008701 -0.000773 8 H -0.042443 0.571796 -0.006980 0.001551 -0.020630 -0.002027 9 C 0.001937 -0.006980 4.786333 0.379946 0.566682 -0.028271 10 H -0.000045 0.001551 0.379946 0.617822 -0.054912 -0.007557 11 C -0.008701 -0.020630 0.566682 -0.054912 5.088272 0.362202 12 H -0.000773 -0.002027 -0.028271 -0.007557 0.362202 0.574623 13 H -0.002027 0.002259 -0.033454 0.005998 0.377040 -0.042441 14 C 0.000595 -0.000205 0.566674 -0.054910 -0.046239 0.005825 15 H -0.000002 -0.000044 -0.028271 -0.007556 0.005825 -0.000231 16 H -0.000044 0.000080 -0.033453 0.005998 -0.009275 -0.000096 13 14 15 16 1 C -0.006980 -0.038322 0.001937 -0.006980 2 H 0.001551 -0.001123 -0.000045 0.001551 3 C -0.000205 0.137356 -0.008703 -0.020630 4 H -0.000044 -0.008702 -0.000773 -0.002026 5 H 0.000080 -0.020629 -0.002026 0.002259 6 C -0.020629 -0.023394 0.000595 -0.000205 7 H -0.002027 0.000595 -0.000002 -0.000044 8 H 0.002259 -0.000205 -0.000044 0.000080 9 C -0.033454 0.566674 -0.028271 -0.033453 10 H 0.005998 -0.054910 -0.007556 0.005998 11 C 0.377040 -0.046239 0.005825 -0.009275 12 H -0.042441 0.005825 -0.000231 -0.000096 13 H 0.571795 -0.009276 -0.000096 0.005322 14 C -0.009276 5.088276 0.362201 0.377040 15 H -0.000096 0.362201 0.574624 -0.042441 16 H 0.005322 0.377040 -0.042441 0.571795 Mulliken charges: 1 1 C -0.036641 2 H 0.114754 3 C -0.335167 4 H 0.145007 5 H 0.151105 6 C -0.335169 7 H 0.145005 8 H 0.151106 9 C -0.036647 10 H 0.114752 11 C -0.335166 12 H 0.145007 13 H 0.151107 14 C -0.335166 15 H 0.145006 16 H 0.151106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078113 3 C -0.039055 6 C -0.039058 9 C 0.078106 11 C -0.039052 14 C -0.039053 Electronic spatial extent (au): = 567.5923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2003 YY= -35.4641 ZZ= -36.1376 XY= -0.0018 XZ= 1.7060 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2663 YY= 2.4699 ZZ= 1.7964 XY= -0.0018 XZ= 1.7060 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= 0.0004 ZZZ= -0.0001 XYY= -0.0003 XXY= 0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0004 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7192 YYYY= -312.4229 ZZZZ= -90.7547 XXXY= -0.0111 XXXZ= 10.3640 YYYX= -0.0038 YYYZ= 0.0026 ZZZX= 1.5165 ZZZY= 0.0003 XXYY= -110.9302 XXZZ= -72.9746 YYZZ= -69.1451 XXYZ= 0.0010 YYXZ= 3.5253 ZZXY= -0.0003 N-N= 2.317587562363D+02 E-N=-1.005912819795D+03 KE= 2.325127036981D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009027903 -0.000002429 0.004143140 2 1 0.002581794 -0.000000139 -0.009832644 3 6 -0.005837915 -0.002151461 -0.004183084 4 1 0.003742456 -0.008016247 -0.002751967 5 1 -0.000703661 -0.001041085 0.009240535 6 6 -0.005830592 0.002152187 -0.004186293 7 1 0.003735919 0.008021006 -0.002748195 8 1 -0.000702702 0.001041442 0.009242590 9 6 -0.009019575 -0.000005924 -0.004143262 10 1 -0.002581025 -0.000002665 0.009829641 11 6 0.005832824 0.002149628 0.004187928 12 1 -0.003742633 0.008017805 0.002746075 13 1 0.000702330 0.001046114 -0.009243031 14 6 0.005829913 -0.002143561 0.004195634 15 1 -0.003737935 -0.008020835 0.002746137 16 1 0.000702898 -0.001043837 -0.009243204 ------------------------------------------------------------------- Cartesian Forces: Max 0.009832644 RMS 0.005243895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012652999 RMS 0.004218265 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00787 0.01615 0.02297 0.02347 0.03458 Eigenvalues --- 0.04455 0.04464 0.05979 0.05989 0.06169 Eigenvalues --- 0.06636 0.06934 0.06948 0.07008 0.07983 Eigenvalues --- 0.07989 0.08000 0.08006 0.08493 0.08686 Eigenvalues --- 0.09236 0.10530 0.11492 0.14266 0.14737 Eigenvalues --- 0.15081 0.16956 0.22074 0.36483 0.36483 Eigenvalues --- 0.36483 0.36483 0.36500 0.36501 0.36699 Eigenvalues --- 0.36699 0.36699 0.36699 0.43190 0.44696 Eigenvalues --- 0.47445 0.47446 RFO step: Lambda=-4.38850714D-03 EMin= 7.87159446D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01993826 RMS(Int)= 0.00013268 Iteration 2 RMS(Cart)= 0.00007925 RMS(Int)= 0.00005425 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.01011 0.00000 0.02736 0.02736 2.06042 R2 2.62535 0.01265 0.00000 0.02642 0.02642 2.65176 R3 2.62533 0.01265 0.00000 0.02642 0.02642 2.65176 R4 2.03333 0.00915 0.00000 0.02477 0.02477 2.05810 R5 2.03003 0.00929 0.00000 0.02501 0.02501 2.05504 R6 3.81813 0.00276 0.00000 0.03095 0.03095 3.84909 R7 2.03333 0.00915 0.00000 0.02477 0.02477 2.05810 R8 2.03002 0.00929 0.00000 0.02501 0.02501 2.05503 R9 3.81814 0.00277 0.00000 0.03099 0.03099 3.84913 R10 2.03307 0.01010 0.00000 0.02735 0.02735 2.06042 R11 2.62534 0.01265 0.00000 0.02642 0.02642 2.65176 R12 2.62536 0.01264 0.00000 0.02640 0.02640 2.65176 R13 2.03333 0.00914 0.00000 0.02477 0.02477 2.05810 R14 2.03002 0.00929 0.00000 0.02501 0.02501 2.05503 R15 2.03333 0.00915 0.00000 0.02477 0.02477 2.05810 R16 2.03002 0.00929 0.00000 0.02501 0.02501 2.05503 A1 2.06284 -0.00025 0.00000 -0.00587 -0.00597 2.05686 A2 2.06282 -0.00025 0.00000 -0.00587 -0.00596 2.05686 A3 2.10315 0.00017 0.00000 0.00280 0.00263 2.10578 A4 2.07713 0.00005 0.00000 0.00077 0.00063 2.07776 A5 2.07474 -0.00032 0.00000 -0.00483 -0.00488 2.06986 A6 1.77760 0.00059 0.00000 0.01087 0.01080 1.78840 A7 1.98646 -0.00041 0.00000 -0.00797 -0.00802 1.97844 A8 1.75530 0.00086 0.00000 0.01005 0.01003 1.76533 A9 1.68317 -0.00027 0.00000 -0.00010 -0.00007 1.68310 A10 2.07706 0.00005 0.00000 0.00082 0.00068 2.07775 A11 2.07477 -0.00032 0.00000 -0.00484 -0.00489 2.06988 A12 1.77764 0.00058 0.00000 0.01083 0.01077 1.78841 A13 1.98649 -0.00041 0.00000 -0.00799 -0.00804 1.97845 A14 1.75531 0.00086 0.00000 0.01005 0.01002 1.76533 A15 1.68313 -0.00026 0.00000 -0.00009 -0.00005 1.68308 A16 2.06282 -0.00025 0.00000 -0.00586 -0.00596 2.05687 A17 2.06284 -0.00025 0.00000 -0.00589 -0.00598 2.05686 A18 2.10313 0.00017 0.00000 0.00282 0.00264 2.10577 A19 1.77763 0.00058 0.00000 0.01084 0.01078 1.78841 A20 1.75527 0.00086 0.00000 0.01007 0.01005 1.76531 A21 1.68314 -0.00026 0.00000 -0.00009 -0.00005 1.68309 A22 2.07710 0.00005 0.00000 0.00079 0.00066 2.07776 A23 2.07472 -0.00031 0.00000 -0.00481 -0.00486 2.06986 A24 1.98653 -0.00042 0.00000 -0.00802 -0.00806 1.97846 A25 1.77765 0.00058 0.00000 0.01083 0.01077 1.78841 A26 1.75527 0.00086 0.00000 0.01007 0.01004 1.76532 A27 1.68315 -0.00026 0.00000 -0.00009 -0.00006 1.68310 A28 2.07708 0.00005 0.00000 0.00081 0.00068 2.07775 A29 2.07473 -0.00032 0.00000 -0.00483 -0.00488 2.06986 A30 1.98652 -0.00042 0.00000 -0.00801 -0.00806 1.97846 D1 0.31556 0.00129 0.00000 0.02647 0.02645 0.34201 D2 2.87101 -0.00009 0.00000 0.00181 0.00184 2.87285 D3 -1.59228 -0.00016 0.00000 0.00673 0.00670 -1.58557 D4 3.10272 0.00022 0.00000 -0.00285 -0.00286 3.09986 D5 -0.62502 -0.00116 0.00000 -0.02750 -0.02747 -0.65249 D6 1.19488 -0.00123 0.00000 -0.02258 -0.02260 1.17228 D7 -0.31556 -0.00129 0.00000 -0.02645 -0.02643 -0.34199 D8 -2.87101 0.00009 0.00000 -0.00182 -0.00185 -2.87285 D9 1.59229 0.00016 0.00000 -0.00672 -0.00670 1.58559 D10 -3.10271 -0.00022 0.00000 0.00287 0.00288 -3.09984 D11 0.62502 0.00116 0.00000 0.02750 0.02746 0.65248 D12 -1.19487 0.00123 0.00000 0.02259 0.02261 -1.17226 D13 -0.95952 0.00066 0.00000 0.01184 0.01191 -0.94761 D14 -3.10456 0.00008 0.00000 0.00335 0.00335 -3.10121 D15 1.15836 0.00039 0.00000 0.00953 0.00958 1.16794 D16 -3.10461 0.00008 0.00000 0.00339 0.00339 -3.10122 D17 1.03353 -0.00050 0.00000 -0.00510 -0.00517 1.02836 D18 -0.98673 -0.00018 0.00000 0.00108 0.00106 -0.98567 D19 1.15836 0.00040 0.00000 0.00954 0.00958 1.16794 D20 -0.98668 -0.00019 0.00000 0.00105 0.00102 -0.98566 D21 -3.00694 0.00013 0.00000 0.00723 0.00724 -2.99969 D22 0.95947 -0.00066 0.00000 -0.01183 -0.01190 0.94757 D23 3.10453 -0.00008 0.00000 -0.00335 -0.00336 3.10117 D24 -1.15839 -0.00040 0.00000 -0.00954 -0.00959 -1.16798 D25 3.10451 -0.00008 0.00000 -0.00334 -0.00334 3.10117 D26 -1.03362 0.00050 0.00000 0.00514 0.00521 -1.02841 D27 0.98664 0.00018 0.00000 -0.00105 -0.00102 0.98562 D28 -1.15844 -0.00039 0.00000 -0.00951 -0.00955 -1.16799 D29 0.98662 0.00019 0.00000 -0.00103 -0.00100 0.98561 D30 3.00688 -0.00013 0.00000 -0.00722 -0.00723 2.99965 D31 1.59228 0.00016 0.00000 -0.00672 -0.00670 1.58558 D32 -0.31553 -0.00130 0.00000 -0.02648 -0.02646 -0.34198 D33 -2.87103 0.00009 0.00000 -0.00180 -0.00183 -2.87286 D34 -1.19484 0.00123 0.00000 0.02256 0.02258 -1.17226 D35 -3.10264 -0.00023 0.00000 0.00281 0.00282 -3.09982 D36 0.62504 0.00116 0.00000 0.02749 0.02745 0.65249 D37 -1.59223 -0.00016 0.00000 0.00670 0.00668 -1.58555 D38 0.31558 0.00129 0.00000 0.02645 0.02643 0.34202 D39 2.87105 -0.00009 0.00000 0.00180 0.00182 2.87287 D40 1.19488 -0.00123 0.00000 -0.02258 -0.02260 1.17228 D41 3.10269 0.00022 0.00000 -0.00283 -0.00284 3.09985 D42 -0.62503 -0.00116 0.00000 -0.02749 -0.02745 -0.65248 Item Value Threshold Converged? Maximum Force 0.012653 0.000450 NO RMS Force 0.004218 0.000300 NO Maximum Displacement 0.045080 0.001800 NO RMS Displacement 0.019921 0.001200 NO Predicted change in Energy=-2.241813D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435821 0.000360 -0.274431 2 1 0 1.826957 0.000456 -1.292187 3 6 0 0.986305 -1.218977 0.254975 4 1 0 1.321941 -2.149281 -0.201116 5 1 0 0.834451 -1.295627 1.329067 6 6 0 0.985698 1.219475 0.254960 7 1 0 1.320864 2.149933 -0.201163 8 1 0 0.833799 1.296075 1.329048 9 6 0 -1.435821 -0.000366 0.274438 10 1 0 -1.826944 -0.000478 1.292198 11 6 0 -0.986316 1.218977 -0.254959 12 1 0 -1.321935 2.149270 0.201167 13 1 0 -0.834467 1.295640 -1.329049 14 6 0 -0.985676 -1.219469 -0.254975 15 1 0 -1.320835 -2.149942 0.201123 16 1 0 -0.833777 -1.296031 -1.329065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090327 0.000000 3 C 1.403253 2.141827 0.000000 4 H 2.153904 2.463097 1.089099 0.000000 5 H 2.147658 3.088021 1.087478 1.818744 0.000000 6 C 1.403248 2.141819 2.438451 3.416077 2.739036 7 H 2.153891 2.463070 3.416072 4.299215 3.801328 8 H 2.147662 3.088019 2.739046 3.801337 2.591702 9 C 2.923625 3.619396 2.711472 3.528348 2.818524 10 H 3.619387 4.475493 3.236501 4.094243 2.960034 11 C 2.711486 3.236532 3.177245 4.083640 3.485336 12 H 3.528346 4.094268 4.083620 5.062554 4.217758 13 H 2.818541 2.960074 3.485347 4.217797 4.070078 14 C 2.711459 3.236499 2.036850 2.488483 2.414094 15 H 3.528329 4.094237 2.488472 2.673212 2.578250 16 H 2.818502 2.960024 2.414087 2.578260 3.138256 6 7 8 9 10 6 C 0.000000 7 H 1.089100 0.000000 8 H 1.087476 1.818751 0.000000 9 C 2.711484 3.528356 2.818534 0.000000 10 H 3.236526 4.094276 2.960061 1.090327 0.000000 11 C 2.036874 2.488504 2.414092 1.403251 2.141826 12 H 2.488490 2.673249 2.578226 2.153898 2.463087 13 H 2.414102 2.578254 3.138246 2.147656 3.088020 14 C 3.177231 4.083613 3.485337 1.403253 2.141825 15 H 4.083621 5.062543 4.217783 2.153897 2.463086 16 H 3.485311 4.217737 4.070059 2.147655 3.088018 11 12 13 14 15 11 C 0.000000 12 H 1.089098 0.000000 13 H 1.087476 1.818755 0.000000 14 C 2.438446 3.416071 2.739028 0.000000 15 H 3.416070 4.299213 3.801318 1.089099 0.000000 16 H 2.739021 3.801316 2.591671 1.087476 1.818753 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 -1.436059 -0.000075 -0.273171 2 1 0 -1.828089 -0.000093 -1.290583 3 6 0 -0.985835 1.219173 0.255839 4 1 0 -1.321687 2.149544 -0.199958 5 1 0 -0.833023 1.295795 1.329797 6 6 0 -0.985714 -1.219278 0.255826 7 1 0 -1.321465 -2.149670 -0.200002 8 1 0 -0.832886 -1.295907 1.329779 9 6 0 1.436064 0.000081 0.273175 10 1 0 1.828082 0.000116 1.290591 11 6 0 0.985852 -1.219173 -0.255826 12 1 0 1.321686 -2.149533 0.200006 13 1 0 0.833044 -1.295807 -1.329782 14 6 0 0.985697 1.219273 -0.255843 15 1 0 1.321441 2.149680 0.199958 16 1 0 0.832869 1.295864 -1.329800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4998112 3.9392767 2.4125347 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 229.2012791109 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= 4.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000632 0.000098 Ang= -0.07 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) = -234.556634423 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 0.001523742 0.000000651 0.001572982 2 1 -0.000565192 -0.000000526 -0.000266513 3 6 -0.002475596 0.000583228 -0.001652739 4 1 0.000608174 0.000233995 0.000304933 5 1 0.000208858 -0.000071321 0.000088120 6 6 -0.002471219 -0.000584196 -0.001653890 7 1 0.000607464 -0.000233261 0.000306263 8 1 0.000209209 0.000071335 0.000088722 9 6 -0.001520927 0.000001663 -0.001573827 10 1 0.000564865 0.000000312 0.000266531 11 6 0.002471748 -0.000585824 0.001654764 12 1 -0.000608533 -0.000232979 -0.000306506 13 1 -0.000208863 0.000072382 -0.000088549 14 6 0.002474087 0.000584154 0.001655386 15 1 -0.000608393 0.000233025 -0.000306641 16 1 -0.000209423 -0.000072637 -0.000089035 ------------------------------------------------------------------- Cartesian Forces: Max 0.002475596 RMS 0.001014921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001296324 RMS 0.000331677 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.16D-03 DEPred=-2.24D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.3970D-01 Trust test= 9.66D-01 RLast= 1.47D-01 DXMaxT set to 4.40D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00782 0.01597 0.02305 0.02338 0.03457 Eigenvalues --- 0.04365 0.04394 0.05902 0.05910 0.06200 Eigenvalues --- 0.06684 0.06879 0.06978 0.06981 0.08016 Eigenvalues --- 0.08027 0.08027 0.08046 0.08554 0.08834 Eigenvalues --- 0.09322 0.10509 0.11582 0.14391 0.14614 Eigenvalues --- 0.14952 0.17046 0.22082 0.36425 0.36483 Eigenvalues --- 0.36483 0.36483 0.36500 0.36616 0.36699 Eigenvalues --- 0.36699 0.36699 0.36773 0.43312 0.44807 Eigenvalues --- 0.47446 0.49311 RFO step: Lambda=-1.18921822D-04 EMin= 7.81687097D-03 Quartic linear search produced a step of -0.00010. Iteration 1 RMS(Cart)= 0.00255639 RMS(Int)= 0.00001637 Iteration 2 RMS(Cart)= 0.00001416 RMS(Int)= 0.00001127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06042 0.00005 0.00000 0.00082 0.00081 2.06123 R2 2.65176 -0.00074 0.00000 -0.00091 -0.00091 2.65085 R3 2.65176 -0.00074 0.00000 -0.00091 -0.00091 2.65084 R4 2.05810 -0.00014 0.00000 0.00023 0.00023 2.05833 R5 2.05504 0.00006 0.00000 0.00077 0.00076 2.05580 R6 3.84909 -0.00130 0.00000 -0.01448 -0.01448 3.83461 R7 2.05810 -0.00014 0.00000 0.00023 0.00023 2.05833 R8 2.05503 0.00006 0.00000 0.00077 0.00077 2.05580 R9 3.84913 -0.00129 0.00000 -0.01446 -0.01446 3.83468 R10 2.06042 0.00005 0.00000 0.00082 0.00081 2.06123 R11 2.65176 -0.00074 0.00000 -0.00091 -0.00092 2.65084 R12 2.65176 -0.00074 0.00000 -0.00091 -0.00091 2.65085 R13 2.05810 -0.00014 0.00000 0.00023 0.00023 2.05833 R14 2.05503 0.00006 0.00000 0.00077 0.00077 2.05580 R15 2.05810 -0.00014 0.00000 0.00023 0.00023 2.05833 R16 2.05503 0.00006 0.00000 0.00077 0.00077 2.05580 A1 2.05686 0.00000 0.00000 -0.00207 -0.00210 2.05477 A2 2.05686 0.00000 0.00000 -0.00206 -0.00209 2.05476 A3 2.10578 -0.00013 0.00000 -0.00039 -0.00041 2.10538 A4 2.07776 -0.00025 0.00000 -0.00267 -0.00270 2.07506 A5 2.06986 -0.00006 0.00000 -0.00139 -0.00140 2.06846 A6 1.78840 0.00020 0.00000 0.00356 0.00356 1.79196 A7 1.97844 -0.00004 0.00000 -0.00197 -0.00199 1.97645 A8 1.76533 0.00045 0.00000 0.00563 0.00564 1.77097 A9 1.68310 -0.00003 0.00000 0.00115 0.00115 1.68426 A10 2.07775 -0.00025 0.00000 -0.00265 -0.00268 2.07507 A11 2.06988 -0.00006 0.00000 -0.00140 -0.00141 2.06847 A12 1.78841 0.00020 0.00000 0.00355 0.00355 1.79196 A13 1.97845 -0.00004 0.00000 -0.00198 -0.00200 1.97646 A14 1.76533 0.00045 0.00000 0.00563 0.00564 1.77097 A15 1.68308 -0.00003 0.00000 0.00115 0.00116 1.68423 A16 2.05687 0.00000 0.00000 -0.00207 -0.00210 2.05477 A17 2.05686 0.00000 0.00000 -0.00207 -0.00210 2.05477 A18 2.10577 -0.00013 0.00000 -0.00038 -0.00040 2.10537 A19 1.78841 0.00020 0.00000 0.00355 0.00355 1.79196 A20 1.76531 0.00045 0.00000 0.00564 0.00564 1.77096 A21 1.68309 -0.00003 0.00000 0.00115 0.00115 1.68424 A22 2.07776 -0.00025 0.00000 -0.00266 -0.00269 2.07507 A23 2.06986 -0.00006 0.00000 -0.00139 -0.00140 2.06846 A24 1.97846 -0.00004 0.00000 -0.00199 -0.00200 1.97646 A25 1.78841 0.00020 0.00000 0.00355 0.00355 1.79197 A26 1.76532 0.00045 0.00000 0.00564 0.00564 1.77096 A27 1.68310 -0.00003 0.00000 0.00115 0.00116 1.68425 A28 2.07775 -0.00025 0.00000 -0.00266 -0.00269 2.07506 A29 2.06986 -0.00006 0.00000 -0.00139 -0.00140 2.06846 A30 1.97846 -0.00004 0.00000 -0.00199 -0.00200 1.97646 D1 0.34201 0.00060 0.00000 0.01470 0.01469 0.35670 D2 2.87285 -0.00004 0.00000 0.00350 0.00350 2.87635 D3 -1.58557 0.00003 0.00000 0.00657 0.00657 -1.57900 D4 3.09986 0.00024 0.00000 0.00121 0.00121 3.10106 D5 -0.65249 -0.00039 0.00000 -0.00999 -0.00998 -0.66247 D6 1.17228 -0.00033 0.00000 -0.00692 -0.00691 1.16536 D7 -0.34199 -0.00060 0.00000 -0.01470 -0.01469 -0.35667 D8 -2.87285 0.00004 0.00000 -0.00351 -0.00351 -2.87636 D9 1.58559 -0.00003 0.00000 -0.00657 -0.00657 1.57902 D10 -3.09984 -0.00024 0.00000 -0.00121 -0.00120 -3.10104 D11 0.65248 0.00040 0.00000 0.00998 0.00997 0.66246 D12 -1.17226 0.00033 0.00000 0.00692 0.00691 -1.16535 D13 -0.94761 0.00003 0.00000 0.00265 0.00265 -0.94496 D14 -3.10121 0.00005 0.00000 0.00198 0.00197 -3.09924 D15 1.16794 0.00000 0.00000 0.00250 0.00250 1.17044 D16 -3.10122 0.00005 0.00000 0.00199 0.00198 -3.09924 D17 1.02836 0.00007 0.00000 0.00131 0.00130 1.02966 D18 -0.98567 0.00003 0.00000 0.00184 0.00183 -0.98384 D19 1.16794 0.00000 0.00000 0.00250 0.00250 1.17044 D20 -0.98566 0.00002 0.00000 0.00183 0.00182 -0.98384 D21 -2.99969 -0.00002 0.00000 0.00235 0.00235 -2.99734 D22 0.94757 -0.00003 0.00000 -0.00263 -0.00264 0.94493 D23 3.10117 -0.00005 0.00000 -0.00196 -0.00196 3.09922 D24 -1.16798 0.00000 0.00000 -0.00249 -0.00249 -1.17047 D25 3.10117 -0.00005 0.00000 -0.00196 -0.00196 3.09922 D26 -1.02841 -0.00007 0.00000 -0.00128 -0.00128 -1.02969 D27 0.98562 -0.00003 0.00000 -0.00181 -0.00181 0.98382 D28 -1.16799 0.00000 0.00000 -0.00248 -0.00248 -1.17047 D29 0.98561 -0.00002 0.00000 -0.00180 -0.00180 0.98381 D30 2.99965 0.00002 0.00000 -0.00233 -0.00233 2.99732 D31 1.58558 -0.00003 0.00000 -0.00657 -0.00657 1.57901 D32 -0.34198 -0.00060 0.00000 -0.01471 -0.01469 -0.35668 D33 -2.87286 0.00004 0.00000 -0.00350 -0.00350 -2.87636 D34 -1.17226 0.00033 0.00000 0.00691 0.00691 -1.16535 D35 -3.09982 -0.00024 0.00000 -0.00123 -0.00122 -3.10103 D36 0.65249 0.00039 0.00000 0.00998 0.00997 0.66246 D37 -1.58555 0.00002 0.00000 0.00656 0.00656 -1.57899 D38 0.34202 0.00060 0.00000 0.01470 0.01469 0.35670 D39 2.87287 -0.00004 0.00000 0.00349 0.00349 2.87636 D40 1.17228 -0.00033 0.00000 -0.00692 -0.00691 1.16537 D41 3.09985 0.00024 0.00000 0.00122 0.00121 3.10106 D42 -0.65248 -0.00039 0.00000 -0.00999 -0.00998 -0.66246 Item Value Threshold Converged? Maximum Force 0.001296 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.008703 0.001800 NO RMS Displacement 0.002562 0.001200 NO Predicted change in Energy=-5.948970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436036 0.000363 -0.272518 2 1 0 1.822353 0.000457 -1.292573 3 6 0 0.982695 -1.218416 0.253625 4 1 0 1.324021 -2.147430 -0.201161 5 1 0 0.832478 -1.296348 1.328264 6 6 0 0.982096 1.218916 0.253619 7 1 0 1.322947 2.148096 -0.201183 8 1 0 0.831829 1.296785 1.328255 9 6 0 -1.436030 -0.000365 0.272525 10 1 0 -1.822339 -0.000470 1.292582 11 6 0 -0.982709 1.218417 -0.253616 12 1 0 -1.324025 2.147427 0.201186 13 1 0 -0.832489 1.296357 -1.328253 14 6 0 -0.982069 -1.218912 -0.253622 15 1 0 -1.322920 -2.148100 0.201163 16 1 0 -0.831810 -1.296763 -1.328261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090758 0.000000 3 C 1.402771 2.140422 0.000000 4 H 2.151895 2.460271 1.089220 0.000000 5 H 2.146683 3.087126 1.087883 1.817992 0.000000 6 C 1.402766 2.140416 2.437332 3.414091 2.739307 7 H 2.151891 2.460262 3.414092 4.295526 3.800522 8 H 2.146684 3.087125 2.739311 3.800523 2.593133 9 C 2.923326 3.614774 2.708179 3.528760 2.817851 10 H 3.614768 4.468423 3.229712 4.091489 2.954424 11 C 2.708199 3.229742 3.171476 4.080770 3.481565 12 H 3.528769 4.091514 4.080760 5.061603 4.216681 13 H 2.817868 2.954457 3.481568 4.216698 4.068332 14 C 2.708176 3.229716 2.029186 2.486554 2.408514 15 H 3.528754 4.091490 2.486549 2.677343 2.577126 16 H 2.817845 2.954426 2.408512 2.577130 3.134801 6 7 8 9 10 6 C 0.000000 7 H 1.089220 0.000000 8 H 1.087882 1.817995 0.000000 9 C 2.708198 3.528773 2.817862 0.000000 10 H 3.229737 4.091515 2.954446 1.090757 0.000000 11 C 2.029223 2.486585 2.408528 1.402767 2.140418 12 H 2.486580 2.677380 2.577127 2.151893 2.460268 13 H 2.408534 2.577141 3.134803 2.146681 3.087125 14 C 3.171473 4.080759 3.481564 1.402771 2.140421 15 H 4.080766 5.061600 4.216695 2.151895 2.460271 16 H 3.481557 4.216674 4.068324 2.146682 3.087125 11 12 13 14 15 11 C 0.000000 12 H 1.089219 0.000000 13 H 1.087882 1.817996 0.000000 14 C 2.437329 3.414091 2.739304 0.000000 15 H 3.414089 4.295527 3.800516 1.089220 0.000000 16 H 2.739300 3.800516 2.593120 1.087882 1.817994 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 -1.436409 -0.000019 -0.270526 2 1 0 -1.824143 -0.000021 -1.290043 3 6 0 -0.982047 1.218652 0.254986 4 1 0 -1.323782 2.147747 -0.199325 5 1 0 -0.830319 1.296548 1.329416 6 6 0 -0.982031 -1.218680 0.254981 7 1 0 -1.323736 -2.147779 -0.199346 8 1 0 -0.830291 -1.296585 1.329407 9 6 0 1.436410 0.000022 0.270529 10 1 0 1.824135 0.000034 1.290048 11 6 0 0.982068 -1.218652 -0.254981 12 1 0 1.323793 -2.147743 0.199346 13 1 0 0.830337 -1.296556 -1.329409 14 6 0 0.982011 1.218677 -0.254988 15 1 0 1.323716 2.147784 0.199322 16 1 0 0.830278 1.296564 -1.329417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5059576 3.9520767 2.4176363 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 229.3975511154 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= 4.40D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000383 0.000020 Ang= -0.04 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) = -234.556732737 A.U. after 8 cycles NFock= 8 Conv=0.52D-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 0.001190895 0.000001875 0.000146308 2 1 -0.000263523 -0.000000225 0.000052641 3 6 -0.002288706 -0.000221845 -0.000623212 4 1 0.000285512 0.000142980 0.000238589 5 1 0.000290477 -0.000069796 -0.000066144 6 6 -0.002284118 0.000219457 -0.000623311 7 1 0.000285221 -0.000142767 0.000238794 8 1 0.000290108 0.000069818 -0.000066081 9 6 -0.001190111 0.000001595 -0.000146698 10 1 0.000263312 0.000000108 -0.000052583 11 6 0.002283854 0.000219977 0.000623579 12 1 -0.000285481 -0.000142740 -0.000238820 13 1 -0.000289837 0.000069980 0.000066143 14 6 0.002288883 -0.000220961 0.000623775 15 1 -0.000285774 0.000142740 -0.000238875 16 1 -0.000290711 -0.000070195 0.000065896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002288883 RMS 0.000745701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001299831 RMS 0.000238562 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.83D-05 DEPred=-5.95D-05 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-02 DXNew= 7.3949D-01 1.4822D-01 Trust test= 1.65D+00 RLast= 4.94D-02 DXMaxT set to 4.40D-01 ITU= 1 1 0 Eigenvalues --- 0.00782 0.01220 0.01650 0.02310 0.03073 Eigenvalues --- 0.03461 0.04375 0.05826 0.05883 0.05890 Eigenvalues --- 0.06220 0.06692 0.06974 0.06999 0.07416 Eigenvalues --- 0.08019 0.08032 0.08052 0.08193 0.09320 Eigenvalues --- 0.09352 0.10512 0.11619 0.14550 0.14787 Eigenvalues --- 0.14887 0.17072 0.22088 0.36483 0.36483 Eigenvalues --- 0.36483 0.36500 0.36526 0.36611 0.36699 Eigenvalues --- 0.36699 0.36699 0.37578 0.43318 0.44809 Eigenvalues --- 0.47446 0.55350 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.27309731D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.85020 -1.85020 Iteration 1 RMS(Cart)= 0.00778530 RMS(Int)= 0.00011084 Iteration 2 RMS(Cart)= 0.00007443 RMS(Int)= 0.00009085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06123 -0.00014 0.00150 -0.00031 0.00120 2.06243 R2 2.65085 0.00024 -0.00168 0.00380 0.00212 2.65297 R3 2.65084 0.00024 -0.00169 0.00379 0.00211 2.65295 R4 2.05833 -0.00013 0.00042 0.00015 0.00058 2.05890 R5 2.05580 -0.00011 0.00142 -0.00015 0.00126 2.05706 R6 3.83461 -0.00130 -0.02679 -0.02813 -0.05493 3.77968 R7 2.05833 -0.00013 0.00042 0.00015 0.00057 2.05890 R8 2.05580 -0.00011 0.00142 -0.00015 0.00127 2.05707 R9 3.83468 -0.00130 -0.02675 -0.02807 -0.05482 3.77986 R10 2.06123 -0.00014 0.00150 -0.00031 0.00120 2.06243 R11 2.65084 0.00024 -0.00169 0.00379 0.00210 2.65294 R12 2.65085 0.00024 -0.00169 0.00380 0.00212 2.65297 R13 2.05833 -0.00013 0.00042 0.00015 0.00058 2.05890 R14 2.05580 -0.00011 0.00142 -0.00015 0.00127 2.05707 R15 2.05833 -0.00013 0.00042 0.00015 0.00058 2.05890 R16 2.05580 -0.00011 0.00142 -0.00015 0.00127 2.05707 A1 2.05477 0.00000 -0.00388 -0.00048 -0.00457 2.05020 A2 2.05476 0.00000 -0.00387 -0.00048 -0.00456 2.05021 A3 2.10538 -0.00006 -0.00075 -0.00085 -0.00175 2.10362 A4 2.07506 -0.00011 -0.00499 -0.00104 -0.00626 2.06881 A5 2.06846 -0.00005 -0.00259 -0.00157 -0.00429 2.06417 A6 1.79196 0.00008 0.00659 0.00191 0.00849 1.80045 A7 1.97645 -0.00007 -0.00368 -0.00310 -0.00697 1.96948 A8 1.77097 0.00022 0.01043 0.00320 0.01367 1.78464 A9 1.68426 0.00011 0.00213 0.00454 0.00670 1.69095 A10 2.07507 -0.00011 -0.00496 -0.00104 -0.00622 2.06884 A11 2.06847 -0.00005 -0.00260 -0.00156 -0.00430 2.06417 A12 1.79196 0.00008 0.00656 0.00190 0.00845 1.80041 A13 1.97646 -0.00007 -0.00369 -0.00309 -0.00697 1.96949 A14 1.77097 0.00022 0.01043 0.00320 0.01366 1.78463 A15 1.68423 0.00011 0.00214 0.00453 0.00669 1.69093 A16 2.05477 0.00000 -0.00388 -0.00048 -0.00457 2.05020 A17 2.05477 0.00000 -0.00388 -0.00048 -0.00457 2.05020 A18 2.10537 -0.00006 -0.00074 -0.00085 -0.00174 2.10363 A19 1.79196 0.00008 0.00657 0.00190 0.00846 1.80041 A20 1.77096 0.00022 0.01044 0.00320 0.01368 1.78464 A21 1.68424 0.00011 0.00213 0.00452 0.00668 1.69092 A22 2.07507 -0.00011 -0.00497 -0.00104 -0.00624 2.06883 A23 2.06846 -0.00005 -0.00259 -0.00156 -0.00428 2.06419 A24 1.97646 -0.00007 -0.00371 -0.00309 -0.00698 1.96948 A25 1.79197 0.00008 0.00657 0.00191 0.00847 1.80044 A26 1.77096 0.00022 0.01044 0.00320 0.01368 1.78465 A27 1.68425 0.00011 0.00214 0.00454 0.00671 1.69096 A28 2.07506 -0.00011 -0.00497 -0.00105 -0.00624 2.06882 A29 2.06846 -0.00005 -0.00259 -0.00157 -0.00429 2.06417 A30 1.97646 -0.00007 -0.00371 -0.00309 -0.00699 1.96946 D1 0.35670 0.00031 0.02718 0.00651 0.03360 0.39029 D2 2.87635 -0.00012 0.00648 -0.00428 0.00225 2.87860 D3 -1.57900 0.00004 0.01216 0.00175 0.01391 -1.56509 D4 3.10106 0.00015 0.00223 0.00136 0.00352 3.10458 D5 -0.66247 -0.00028 -0.01846 -0.00943 -0.02783 -0.69030 D6 1.16536 -0.00012 -0.01279 -0.00339 -0.01616 1.14920 D7 -0.35667 -0.00031 -0.02717 -0.00649 -0.03358 -0.39026 D8 -2.87636 0.00012 -0.00649 0.00427 -0.00227 -2.87863 D9 1.57902 -0.00004 -0.01216 -0.00175 -0.01391 1.56511 D10 -3.10104 -0.00015 -0.00223 -0.00135 -0.00351 -3.10454 D11 0.66246 0.00028 0.01845 0.00942 0.02780 0.69026 D12 -1.16535 0.00012 0.01279 0.00340 0.01617 -1.14918 D13 -0.94496 0.00000 0.00491 0.00073 0.00568 -0.93927 D14 -3.09924 0.00000 0.00365 -0.00016 0.00348 -3.09576 D15 1.17044 0.00000 0.00463 0.00109 0.00574 1.17618 D16 -3.09924 0.00000 0.00367 -0.00017 0.00350 -3.09574 D17 1.02966 0.00001 0.00241 -0.00106 0.00130 1.03096 D18 -0.98384 0.00001 0.00339 0.00019 0.00355 -0.98029 D19 1.17044 0.00000 0.00463 0.00109 0.00574 1.17618 D20 -0.98384 0.00001 0.00337 0.00020 0.00354 -0.98030 D21 -2.99734 0.00000 0.00435 0.00145 0.00579 -2.99155 D22 0.94493 0.00000 -0.00488 -0.00073 -0.00565 0.93928 D23 3.09922 0.00000 -0.00362 0.00017 -0.00345 3.09577 D24 -1.17047 0.00000 -0.00460 -0.00109 -0.00570 -1.17617 D25 3.09922 0.00000 -0.00362 0.00017 -0.00345 3.09577 D26 -1.02969 -0.00001 -0.00236 0.00106 -0.00125 -1.03093 D27 0.98382 -0.00001 -0.00334 -0.00019 -0.00350 0.98032 D28 -1.17047 0.00000 -0.00459 -0.00109 -0.00569 -1.17616 D29 0.98381 -0.00001 -0.00333 -0.00019 -0.00349 0.98032 D30 2.99732 0.00000 -0.00431 -0.00144 -0.00574 2.99157 D31 1.57901 -0.00004 -0.01215 -0.00174 -0.01389 1.56511 D32 -0.35668 -0.00031 -0.02718 -0.00649 -0.03359 -0.39026 D33 -2.87636 0.00012 -0.00648 0.00427 -0.00226 -2.87863 D34 -1.16535 0.00012 0.01278 0.00340 0.01616 -1.14919 D35 -3.10103 -0.00015 -0.00226 -0.00135 -0.00353 -3.10457 D36 0.66246 0.00028 0.01844 0.00941 0.02779 0.69026 D37 -1.57899 0.00004 0.01214 0.00175 0.01389 -1.56510 D38 0.35670 0.00031 0.02717 0.00650 0.03359 0.39029 D39 2.87636 -0.00012 0.00646 -0.00429 0.00222 2.87859 D40 1.16537 -0.00012 -0.01279 -0.00340 -0.01617 1.14920 D41 3.10106 0.00015 0.00224 0.00136 0.00353 3.10459 D42 -0.66246 -0.00028 -0.01847 -0.00943 -0.02784 -0.69030 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.026519 0.001800 NO RMS Displacement 0.007802 0.001200 NO Predicted change in Energy=-1.251000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432358 0.000368 -0.269375 2 1 0 1.809397 0.000460 -1.293570 3 6 0 0.968661 -1.218777 0.249841 4 1 0 1.323901 -2.145040 -0.200609 5 1 0 0.825801 -1.299809 1.325931 6 6 0 0.968093 1.219276 0.249856 7 1 0 1.322846 2.145731 -0.200579 8 1 0 0.825163 1.300221 1.325944 9 6 0 -1.432341 -0.000362 0.269379 10 1 0 -1.809385 -0.000454 1.293572 11 6 0 -0.968697 1.218781 -0.249850 12 1 0 -1.323938 2.145051 0.200583 13 1 0 -0.825803 1.299811 -1.325936 14 6 0 -0.968039 -1.219276 -0.249834 15 1 0 -1.322809 -2.145723 0.200606 16 1 0 -0.825145 -1.300244 -1.325927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091391 0.000000 3 C 1.403892 2.139040 0.000000 4 H 2.149248 2.456306 1.089524 0.000000 5 H 2.145547 3.085441 1.088552 1.814619 0.000000 6 C 1.403881 2.139035 2.438053 3.412938 2.742986 7 H 2.149258 2.456329 3.412952 4.290772 3.801188 8 H 2.145541 3.085441 2.742980 3.801174 2.600030 9 C 2.914920 3.598843 2.692532 3.523834 2.811418 10 H 3.598847 4.448470 3.207994 4.080356 2.938294 11 C 2.692577 3.208031 3.153527 4.071083 3.470821 12 H 3.523875 4.080386 4.071091 5.057360 4.213650 13 H 2.811434 2.938305 3.470801 4.213619 4.064260 14 C 2.692548 3.208004 2.000121 2.472337 2.389013 15 H 3.523852 4.080365 2.472345 2.676947 2.568745 16 H 2.811442 2.938313 2.389021 2.568738 3.123775 6 7 8 9 10 6 C 0.000000 7 H 1.089523 0.000000 8 H 1.088552 1.814621 0.000000 9 C 2.692579 3.523866 2.811436 0.000000 10 H 3.208032 4.080377 2.938307 1.091391 0.000000 11 C 2.000215 2.472415 2.389077 1.403878 2.139028 12 H 2.472427 2.677013 2.568815 2.149251 2.456314 13 H 2.389072 2.568794 3.123805 2.145546 3.085441 14 C 3.153543 4.071100 3.470809 1.403891 2.139041 15 H 4.071103 5.057373 4.213633 2.149257 2.456321 16 H 3.470846 4.213670 4.064277 2.145549 3.085443 11 12 13 14 15 11 C 0.000000 12 H 1.089524 0.000000 13 H 1.088552 1.814616 0.000000 14 C 2.438057 3.412952 2.742995 0.000000 15 H 3.412945 4.290775 3.801191 1.089524 0.000000 16 H 2.742997 3.801195 2.600055 1.088554 1.814609 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 -1.433347 0.000116 -0.264033 2 1 0 -1.814204 0.000152 -1.286815 3 6 0 -0.967307 1.219104 0.253450 4 1 0 -1.323912 2.145487 -0.195672 5 1 0 -0.820407 1.300086 1.328999 6 6 0 -0.967559 -1.218949 0.253463 7 1 0 -1.324302 -2.145284 -0.195646 8 1 0 -0.820644 -1.299943 1.329010 9 6 0 1.433341 -0.000119 0.264032 10 1 0 1.814203 -0.000155 1.286812 11 6 0 0.967353 -1.219105 -0.253463 12 1 0 1.323960 -2.145496 0.195641 13 1 0 0.820419 -1.300086 -1.329009 14 6 0 0.967516 1.218952 -0.253446 15 1 0 1.324275 2.145279 0.195668 16 1 0 0.820636 1.299969 -1.328998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5103976 4.0103978 2.4371569 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 230.0224210290 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= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000001 -0.001379 0.000049 Ang= -0.16 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) = -234.556887432 A.U. after 10 cycles NFock= 10 Conv=0.83D-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 0.000713637 0.000005275 -0.001796735 2 1 0.000338443 0.000000336 0.000553828 3 6 -0.001462653 -0.000682053 0.001038242 4 1 -0.000272055 0.000012810 -0.000053569 5 1 0.000464822 -0.000008552 -0.000169777 6 6 -0.001452384 0.000676114 0.001040120 7 1 -0.000272084 -0.000013551 -0.000055353 8 1 0.000462364 0.000008755 -0.000171022 9 6 -0.000716521 0.000003342 0.001797469 10 1 -0.000338336 -0.000000247 -0.000553794 11 6 0.001451299 0.000679684 -0.001041065 12 1 0.000273277 -0.000013929 0.000055701 13 1 -0.000462519 0.000007325 0.000170966 14 6 0.001465016 -0.000681493 -0.001041164 15 1 0.000271961 0.000013721 0.000055471 16 1 -0.000464265 -0.000007536 0.000170682 ------------------------------------------------------------------- Cartesian Forces: Max 0.001797469 RMS 0.000711330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000992862 RMS 0.000288745 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.55D-04 DEPred=-1.25D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 7.3949D-01 3.9840D-01 Trust test= 1.24D+00 RLast= 1.33D-01 DXMaxT set to 4.40D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00786 0.00953 0.01622 0.02319 0.02958 Eigenvalues --- 0.03471 0.04326 0.05823 0.05833 0.05839 Eigenvalues --- 0.06267 0.06701 0.06955 0.07070 0.07364 Eigenvalues --- 0.08029 0.08046 0.08066 0.08243 0.09425 Eigenvalues --- 0.10274 0.10522 0.11711 0.14404 0.14740 Eigenvalues --- 0.14950 0.17124 0.22098 0.36483 0.36483 Eigenvalues --- 0.36483 0.36500 0.36537 0.36614 0.36699 Eigenvalues --- 0.36699 0.36699 0.37857 0.43306 0.44794 Eigenvalues --- 0.47446 0.58553 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.70254773D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.66265 -1.59724 0.93458 Iteration 1 RMS(Cart)= 0.00409276 RMS(Int)= 0.00003398 Iteration 2 RMS(Cart)= 0.00002732 RMS(Int)= 0.00002165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06243 -0.00040 0.00003 -0.00042 -0.00038 2.06205 R2 2.65297 0.00099 0.00226 0.00090 0.00315 2.65613 R3 2.65295 0.00099 0.00225 0.00088 0.00313 2.65608 R4 2.05890 -0.00008 0.00017 0.00018 0.00035 2.05925 R5 2.05706 -0.00023 0.00012 0.00017 0.00030 2.05736 R6 3.77968 -0.00067 -0.02286 -0.01048 -0.03335 3.74634 R7 2.05890 -0.00008 0.00017 0.00018 0.00035 2.05925 R8 2.05707 -0.00023 0.00012 0.00017 0.00029 2.05736 R9 3.77986 -0.00067 -0.02281 -0.01038 -0.03319 3.74667 R10 2.06243 -0.00040 0.00003 -0.00042 -0.00038 2.06205 R11 2.65294 0.00099 0.00225 0.00089 0.00313 2.65608 R12 2.65297 0.00099 0.00225 0.00090 0.00315 2.65613 R13 2.05890 -0.00008 0.00017 0.00018 0.00035 2.05925 R14 2.05707 -0.00023 0.00012 0.00017 0.00029 2.05736 R15 2.05890 -0.00008 0.00017 0.00018 0.00035 2.05925 R16 2.05707 -0.00023 0.00012 0.00017 0.00029 2.05736 A1 2.05020 0.00012 -0.00107 0.00172 0.00070 2.05090 A2 2.05021 0.00012 -0.00107 0.00172 0.00071 2.05091 A3 2.10362 -0.00022 -0.00078 -0.00458 -0.00537 2.09825 A4 2.06881 -0.00003 -0.00162 -0.00186 -0.00348 2.06533 A5 2.06417 0.00001 -0.00153 -0.00150 -0.00310 2.06107 A6 1.80045 -0.00001 0.00230 0.00281 0.00513 1.80558 A7 1.96948 -0.00003 -0.00276 -0.00106 -0.00385 1.96563 A8 1.78464 -0.00021 0.00379 -0.00012 0.00366 1.78829 A9 1.69095 0.00031 0.00336 0.00450 0.00786 1.69881 A10 2.06884 -0.00003 -0.00162 -0.00186 -0.00347 2.06537 A11 2.06417 0.00001 -0.00153 -0.00149 -0.00309 2.06109 A12 1.80041 -0.00001 0.00229 0.00280 0.00511 1.80552 A13 1.96949 -0.00003 -0.00275 -0.00105 -0.00384 1.96565 A14 1.78463 -0.00021 0.00379 -0.00012 0.00365 1.78828 A15 1.69093 0.00031 0.00336 0.00447 0.00783 1.69876 A16 2.05020 0.00012 -0.00107 0.00172 0.00071 2.05090 A17 2.05020 0.00012 -0.00107 0.00172 0.00070 2.05090 A18 2.10363 -0.00022 -0.00078 -0.00458 -0.00537 2.09826 A19 1.80041 -0.00001 0.00229 0.00280 0.00511 1.80552 A20 1.78464 -0.00021 0.00379 -0.00013 0.00365 1.78829 A21 1.69092 0.00031 0.00335 0.00447 0.00782 1.69875 A22 2.06883 -0.00003 -0.00162 -0.00186 -0.00347 2.06536 A23 2.06419 0.00001 -0.00153 -0.00149 -0.00309 2.06110 A24 1.96948 -0.00003 -0.00275 -0.00105 -0.00383 1.96564 A25 1.80044 -0.00001 0.00230 0.00282 0.00514 1.80558 A26 1.78465 -0.00021 0.00379 -0.00012 0.00366 1.78830 A27 1.69096 0.00031 0.00336 0.00450 0.00786 1.69882 A28 2.06882 -0.00003 -0.00162 -0.00187 -0.00349 2.06534 A29 2.06417 0.00001 -0.00153 -0.00150 -0.00310 2.06107 A30 1.96946 -0.00003 -0.00276 -0.00105 -0.00385 1.96562 D1 0.39029 -0.00021 0.00853 0.00005 0.00859 0.39889 D2 2.87860 -0.00031 -0.00179 -0.00739 -0.00917 2.86943 D3 -1.56509 0.00007 0.00308 -0.00083 0.00224 -1.56285 D4 3.10458 -0.00014 0.00121 -0.00240 -0.00118 3.10340 D5 -0.69030 -0.00024 -0.00911 -0.00985 -0.01894 -0.70924 D6 1.14920 0.00014 -0.00425 -0.00328 -0.00753 1.14167 D7 -0.39026 0.00021 -0.00853 -0.00003 -0.00856 -0.39881 D8 -2.87863 0.00031 0.00178 0.00738 0.00914 -2.86949 D9 1.56511 -0.00007 -0.00307 0.00085 -0.00222 1.56288 D10 -3.10454 0.00014 -0.00120 0.00242 0.00122 -3.10333 D11 0.69026 0.00024 0.00910 0.00983 0.01892 0.70918 D12 -1.14918 -0.00014 0.00425 0.00330 0.00755 -1.14163 D13 -0.93927 -0.00026 0.00128 -0.00258 -0.00130 -0.94057 D14 -3.09576 -0.00013 0.00046 -0.00163 -0.00116 -3.09691 D15 1.17618 -0.00014 0.00146 -0.00183 -0.00036 1.17583 D16 -3.09574 -0.00013 0.00046 -0.00163 -0.00116 -3.09690 D17 1.03096 -0.00001 -0.00036 -0.00068 -0.00102 1.02994 D18 -0.98029 -0.00002 0.00064 -0.00088 -0.00022 -0.98051 D19 1.17618 -0.00014 0.00146 -0.00182 -0.00036 1.17582 D20 -0.98030 -0.00001 0.00064 -0.00087 -0.00021 -0.98052 D21 -2.99155 -0.00002 0.00164 -0.00107 0.00059 -2.99096 D22 0.93928 0.00026 -0.00128 0.00256 0.00128 0.94057 D23 3.09577 0.00013 -0.00046 0.00161 0.00115 3.09691 D24 -1.17617 0.00014 -0.00146 0.00181 0.00035 -1.17582 D25 3.09577 0.00013 -0.00046 0.00161 0.00114 3.09691 D26 -1.03093 0.00001 0.00037 0.00066 0.00101 -1.02993 D27 0.98032 0.00002 -0.00063 0.00086 0.00021 0.98052 D28 -1.17616 0.00014 -0.00145 0.00180 0.00034 -1.17581 D29 0.98032 0.00001 -0.00063 0.00085 0.00021 0.98053 D30 2.99157 0.00002 -0.00163 0.00105 -0.00059 2.99098 D31 1.56511 -0.00007 -0.00307 0.00085 -0.00222 1.56289 D32 -0.39026 0.00021 -0.00853 -0.00002 -0.00855 -0.39882 D33 -2.87863 0.00031 0.00178 0.00738 0.00914 -2.86948 D34 -1.14919 -0.00014 0.00426 0.00331 0.00756 -1.14163 D35 -3.10457 0.00014 -0.00120 0.00243 0.00123 -3.10334 D36 0.69026 0.00024 0.00910 0.00983 0.01892 0.70918 D37 -1.56510 0.00007 0.00307 -0.00083 0.00224 -1.56286 D38 0.39029 -0.00021 0.00853 0.00006 0.00859 0.39888 D39 2.87859 -0.00031 -0.00179 -0.00739 -0.00917 2.86941 D40 1.14920 0.00014 -0.00425 -0.00328 -0.00753 1.14166 D41 3.10459 -0.00014 0.00121 -0.00240 -0.00118 3.10341 D42 -0.69030 -0.00024 -0.00912 -0.00985 -0.01895 -0.70925 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.016381 0.001800 NO RMS Displacement 0.004094 0.001200 NO Predicted change in Energy=-3.136001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431311 0.000367 -0.269768 2 1 0 1.809327 0.000456 -1.293387 3 6 0 0.959997 -1.218346 0.248114 4 1 0 1.319064 -2.144292 -0.200395 5 1 0 0.825069 -1.299624 1.325367 6 6 0 0.959466 1.218841 0.248132 7 1 0 1.318045 2.144977 -0.200373 8 1 0 0.824444 1.300039 1.325379 9 6 0 -1.431297 -0.000361 0.269770 10 1 0 -1.809322 -0.000459 1.293385 11 6 0 -0.960072 1.218351 -0.248126 12 1 0 -1.319136 2.144301 0.200379 13 1 0 -0.825082 1.299631 -1.325370 14 6 0 -0.959371 -1.218840 -0.248108 15 1 0 -1.317972 -2.144969 0.200396 16 1 0 -0.824409 -1.300057 -1.325363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091188 0.000000 3 C 1.405561 2.140810 0.000000 4 H 2.148715 2.456610 1.089709 0.000000 5 H 2.145219 3.084938 1.088708 1.812580 0.000000 6 C 1.405538 2.140796 2.437187 3.411913 2.742474 7 H 2.148719 2.456625 3.411932 4.289269 3.799498 8 H 2.145211 3.084938 2.742469 3.799481 2.599663 9 C 2.913010 3.597930 2.683699 3.518804 2.809547 10 H 3.597937 4.448146 3.200776 4.076052 2.937493 11 C 2.683779 3.200845 3.141721 4.062525 3.464507 12 H 3.518870 4.076111 4.062526 5.051014 4.209968 13 H 2.809571 2.937514 3.464472 4.209933 4.062700 14 C 2.683709 3.200777 1.982475 2.459675 2.380457 15 H 3.518818 4.076056 2.459684 2.667319 2.563746 16 H 2.809565 2.937502 2.380464 2.563740 3.122042 6 7 8 9 10 6 C 0.000000 7 H 1.089708 0.000000 8 H 1.088707 1.812589 0.000000 9 C 2.683779 3.518862 2.809577 0.000000 10 H 3.200848 4.076105 2.937523 1.091188 0.000000 11 C 1.982650 2.459824 2.380565 1.405535 2.140789 12 H 2.459834 2.667456 2.563852 2.148714 2.456611 13 H 2.380556 2.563829 3.122083 2.145216 3.084938 14 C 3.141731 4.062531 3.464478 1.405561 2.140811 15 H 4.062538 5.051023 4.209942 2.148720 2.456618 16 H 3.464527 4.209984 4.062715 2.145221 3.084939 11 12 13 14 15 11 C 0.000000 12 H 1.089709 0.000000 13 H 1.088707 1.812586 0.000000 14 C 2.437191 3.411933 2.742485 0.000000 15 H 3.411918 4.289270 3.799496 1.089709 0.000000 16 H 2.742485 3.799506 2.599689 1.088710 1.812573 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 -1.432810 0.000091 -0.261665 2 1 0 -1.816614 0.000124 -1.283127 3 6 0 -0.958184 1.218653 0.253541 4 1 0 -1.319489 2.144714 -0.192930 5 1 0 -0.817134 1.299887 1.330013 6 6 0 -0.958429 -1.218534 0.253558 7 1 0 -1.319836 -2.144555 -0.192910 8 1 0 -0.817338 -1.299776 1.330023 9 6 0 1.432806 -0.000093 0.261662 10 1 0 1.816619 -0.000117 1.283121 11 6 0 0.958269 -1.218655 -0.253558 12 1 0 1.319570 -2.144720 0.192908 13 1 0 0.817157 -1.299891 -1.330020 14 6 0 0.958344 1.218536 -0.253538 15 1 0 1.319773 2.144550 0.192929 16 1 0 0.817313 1.299798 -1.330011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146536 4.0415766 2.4489398 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 230.3551313888 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= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000974 -0.000009 Ang= 0.11 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) = -234.556951888 A.U. after 9 cycles NFock= 9 Conv=0.29D-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 0.000100690 0.000008529 -0.001355451 2 1 0.000293025 0.000000306 0.000448541 3 6 -0.000656510 -0.000586602 0.000862241 4 1 -0.000303574 -0.000054929 -0.000093427 5 1 0.000246898 0.000014255 -0.000143871 6 6 -0.000634729 0.000577553 0.000864290 7 1 -0.000304749 0.000054333 -0.000095253 8 1 0.000242965 -0.000014066 -0.000145454 9 6 -0.000102866 0.000007163 0.001356203 10 1 -0.000292823 -0.000000240 -0.000448552 11 6 0.000634309 0.000580009 -0.000865006 12 1 0.000305600 0.000054098 0.000095473 13 1 -0.000243359 -0.000015142 0.000145323 14 6 0.000657626 -0.000585950 -0.000864461 15 1 0.000303763 -0.000054311 0.000094761 16 1 -0.000246267 0.000014992 0.000144645 ------------------------------------------------------------------- Cartesian Forces: Max 0.001356203 RMS 0.000479291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777352 RMS 0.000218170 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.45D-05 DEPred=-3.14D-05 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 7.21D-02 DXNew= 7.3949D-01 2.1618D-01 Trust test= 2.06D+00 RLast= 7.21D-02 DXMaxT set to 4.40D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00789 0.00829 0.01623 0.02322 0.02517 Eigenvalues --- 0.03476 0.04303 0.05785 0.05818 0.05824 Eigenvalues --- 0.06281 0.06694 0.06933 0.07117 0.07147 Eigenvalues --- 0.08043 0.08063 0.08075 0.08246 0.08725 Eigenvalues --- 0.09458 0.10533 0.11762 0.14342 0.14679 Eigenvalues --- 0.15229 0.17118 0.22099 0.36483 0.36483 Eigenvalues --- 0.36483 0.36500 0.36526 0.36591 0.36699 Eigenvalues --- 0.36699 0.36699 0.36956 0.43305 0.44770 Eigenvalues --- 0.47446 0.53747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.08557243D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.99310 -0.88629 -1.06623 0.95941 Iteration 1 RMS(Cart)= 0.00460183 RMS(Int)= 0.00006181 Iteration 2 RMS(Cart)= 0.00001718 RMS(Int)= 0.00005953 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06205 -0.00032 -0.00103 -0.00022 -0.00126 2.06079 R2 2.65613 0.00078 0.00423 -0.00057 0.00366 2.65979 R3 2.65608 0.00077 0.00421 -0.00060 0.00361 2.65969 R4 2.05925 -0.00001 0.00019 0.00014 0.00033 2.05958 R5 2.05736 -0.00017 -0.00031 0.00009 -0.00022 2.05714 R6 3.74634 -0.00045 -0.02509 -0.00246 -0.02755 3.71879 R7 2.05925 -0.00002 0.00019 0.00014 0.00033 2.05958 R8 2.05736 -0.00017 -0.00031 0.00008 -0.00022 2.05713 R9 3.74667 -0.00044 -0.02495 -0.00226 -0.02721 3.71946 R10 2.06205 -0.00032 -0.00103 -0.00022 -0.00126 2.06079 R11 2.65608 0.00077 0.00421 -0.00060 0.00361 2.65969 R12 2.65613 0.00078 0.00423 -0.00057 0.00366 2.65979 R13 2.05925 -0.00002 0.00019 0.00014 0.00033 2.05958 R14 2.05736 -0.00017 -0.00031 0.00008 -0.00022 2.05713 R15 2.05925 -0.00001 0.00019 0.00014 0.00033 2.05958 R16 2.05736 -0.00017 -0.00031 0.00009 -0.00022 2.05714 A1 2.05090 0.00005 0.00222 -0.00012 0.00228 2.05318 A2 2.05091 0.00005 0.00222 -0.00012 0.00228 2.05319 A3 2.09825 -0.00005 -0.00513 0.00029 -0.00476 2.09349 A4 2.06533 0.00007 -0.00153 0.00024 -0.00115 2.06418 A5 2.06107 0.00000 -0.00219 -0.00017 -0.00236 2.05870 A6 1.80558 -0.00006 0.00259 0.00019 0.00280 1.80839 A7 1.96563 -0.00001 -0.00266 0.00043 -0.00214 1.96350 A8 1.78829 -0.00023 -0.00032 -0.00086 -0.00121 1.78708 A9 1.69881 0.00021 0.00741 -0.00012 0.00728 1.70609 A10 2.06537 0.00007 -0.00154 0.00026 -0.00113 2.06424 A11 2.06109 0.00000 -0.00217 -0.00015 -0.00232 2.05876 A12 1.80552 -0.00006 0.00258 0.00015 0.00276 1.80828 A13 1.96565 -0.00001 -0.00264 0.00044 -0.00210 1.96355 A14 1.78828 -0.00023 -0.00032 -0.00087 -0.00122 1.78706 A15 1.69876 0.00021 0.00738 -0.00017 0.00719 1.70595 A16 2.05090 0.00005 0.00222 -0.00012 0.00228 2.05319 A17 2.05090 0.00005 0.00222 -0.00012 0.00228 2.05318 A18 2.09826 -0.00005 -0.00514 0.00029 -0.00477 2.09349 A19 1.80552 -0.00006 0.00257 0.00016 0.00276 1.80828 A20 1.78829 -0.00023 -0.00033 -0.00087 -0.00123 1.78706 A21 1.69875 0.00021 0.00738 -0.00016 0.00720 1.70595 A22 2.06536 0.00007 -0.00153 0.00026 -0.00113 2.06424 A23 2.06110 0.00000 -0.00218 -0.00016 -0.00233 2.05877 A24 1.96564 -0.00001 -0.00263 0.00044 -0.00209 1.96355 A25 1.80558 -0.00006 0.00260 0.00018 0.00281 1.80839 A26 1.78830 -0.00023 -0.00032 -0.00086 -0.00122 1.78708 A27 1.69882 0.00021 0.00741 -0.00013 0.00727 1.70609 A28 2.06534 0.00007 -0.00155 0.00024 -0.00116 2.06418 A29 2.06107 0.00000 -0.00220 -0.00017 -0.00236 2.05870 A30 1.96562 -0.00001 -0.00264 0.00043 -0.00212 1.96350 D1 0.39889 -0.00025 -0.00197 -0.00139 -0.00331 0.39558 D2 2.86943 -0.00018 -0.01223 -0.00047 -0.01271 2.85672 D3 -1.56285 0.00004 -0.00259 -0.00057 -0.00317 -1.56602 D4 3.10340 -0.00014 -0.00196 -0.00130 -0.00320 3.10020 D5 -0.70924 -0.00006 -0.01221 -0.00038 -0.01261 -0.72185 D6 1.14167 0.00015 -0.00257 -0.00048 -0.00307 1.13860 D7 -0.39881 0.00026 0.00200 0.00145 0.00339 -0.39542 D8 -2.86949 0.00017 0.01221 0.00044 0.01266 -2.85683 D9 1.56288 -0.00003 0.00261 0.00061 0.00322 1.56611 D10 -3.10333 0.00014 0.00199 0.00136 0.00329 -3.10004 D11 0.70918 0.00006 0.01219 0.00035 0.01256 0.72174 D12 -1.14163 -0.00015 0.00260 0.00052 0.00312 -1.13851 D13 -0.94057 -0.00012 -0.00323 0.00047 -0.00279 -0.94336 D14 -3.09691 -0.00007 -0.00267 0.00050 -0.00216 -3.09908 D15 1.17583 -0.00006 -0.00214 0.00030 -0.00185 1.17398 D16 -3.09690 -0.00007 -0.00268 0.00050 -0.00218 -3.09908 D17 1.02994 -0.00003 -0.00212 0.00053 -0.00155 1.02839 D18 -0.98051 -0.00002 -0.00160 0.00033 -0.00123 -0.98174 D19 1.17582 -0.00006 -0.00214 0.00030 -0.00185 1.17398 D20 -0.98052 -0.00002 -0.00158 0.00032 -0.00122 -0.98173 D21 -2.99096 -0.00001 -0.00105 0.00012 -0.00090 -2.99186 D22 0.94057 0.00012 0.00320 -0.00050 0.00274 0.94330 D23 3.09691 0.00007 0.00265 -0.00053 0.00212 3.09903 D24 -1.17582 0.00006 0.00212 -0.00032 0.00180 -1.17402 D25 3.09691 0.00007 0.00265 -0.00053 0.00211 3.09903 D26 -1.02993 0.00003 0.00209 -0.00055 0.00149 -1.02843 D27 0.98052 0.00002 0.00156 -0.00035 0.00118 0.98170 D28 -1.17581 0.00006 0.00211 -0.00032 0.00179 -1.17402 D29 0.98053 0.00002 0.00156 -0.00035 0.00117 0.98170 D30 2.99098 0.00001 0.00103 -0.00014 0.00086 2.99184 D31 1.56289 -0.00003 0.00261 0.00060 0.00322 1.56611 D32 -0.39882 0.00026 0.00202 0.00144 0.00340 -0.39541 D33 -2.86948 0.00017 0.01220 0.00044 0.01266 -2.85682 D34 -1.14163 -0.00015 0.00261 0.00051 0.00313 -1.13850 D35 -3.10334 0.00014 0.00201 0.00135 0.00331 -3.10003 D36 0.70918 0.00006 0.01219 0.00035 0.01257 0.72174 D37 -1.56286 0.00004 -0.00258 -0.00057 -0.00316 -1.56602 D38 0.39888 -0.00025 -0.00197 -0.00139 -0.00330 0.39558 D39 2.86941 -0.00018 -0.01222 -0.00046 -0.01270 2.85671 D40 1.14166 0.00015 -0.00258 -0.00048 -0.00306 1.13860 D41 3.10341 -0.00014 -0.00196 -0.00130 -0.00321 3.10020 D42 -0.70925 -0.00006 -0.01222 -0.00037 -0.01261 -0.72186 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.015554 0.001800 NO RMS Displacement 0.004603 0.001200 NO Predicted change in Energy=-2.151795D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429170 0.000363 -0.271394 2 1 0 1.812404 0.000442 -1.292360 3 6 0 0.952736 -1.218342 0.247084 4 1 0 1.310838 -2.145091 -0.200961 5 1 0 0.824775 -1.299050 1.325112 6 6 0 0.952294 1.218831 0.247097 7 1 0 1.309896 2.145754 -0.200984 8 1 0 0.824184 1.299489 1.325107 9 6 0 -1.429162 -0.000363 0.271396 10 1 0 -1.812403 -0.000478 1.292359 11 6 0 -0.952906 1.218349 -0.247092 12 1 0 -1.310979 2.145089 0.200990 13 1 0 -0.824831 1.299075 -1.325102 14 6 0 -0.952106 -1.218826 -0.247079 15 1 0 -1.309741 -2.145755 0.200967 16 1 0 -0.824104 -1.299471 -1.325108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090522 0.000000 3 C 1.407498 2.143443 0.000000 4 H 2.149869 2.458868 1.089883 0.000000 5 H 2.145367 3.084680 1.088592 1.811337 0.000000 6 C 1.407447 2.143405 2.437173 3.412519 2.741917 7 H 2.149858 2.458857 3.412546 4.290846 3.798814 8 H 2.145356 3.084678 2.741922 3.798796 2.598540 9 C 2.909413 3.599039 2.675351 3.511493 2.806624 10 H 3.599044 4.451965 3.197152 4.072346 2.939739 11 C 2.675512 3.197314 3.132593 4.054552 3.459664 12 H 3.511611 4.072483 4.054528 5.043920 4.205614 13 H 2.806684 2.939817 3.459609 4.205598 4.061414 14 C 2.675348 3.197145 1.967897 2.445610 2.373926 15 H 3.511492 4.072342 2.445613 2.651222 2.556710 16 H 2.806622 2.939731 2.373927 2.556708 3.121293 6 7 8 9 10 6 C 0.000000 7 H 1.089881 0.000000 8 H 1.088589 1.811363 0.000000 9 C 2.675511 3.511609 2.806687 0.000000 10 H 3.197317 4.072485 2.939826 1.090522 0.000000 11 C 1.968251 2.445911 2.374120 1.407447 2.143405 12 H 2.445912 2.651522 2.556872 2.149857 2.458855 13 H 2.374115 2.556866 3.121355 2.145358 3.084678 14 C 3.132591 4.054525 3.459608 1.407498 2.143444 15 H 4.054550 5.043919 4.205596 2.149867 2.458865 16 H 3.459663 4.205614 4.061414 2.145367 3.084679 11 12 13 14 15 11 C 0.000000 12 H 1.089881 0.000000 13 H 1.088588 1.811363 0.000000 14 C 2.437175 3.412547 2.741925 0.000000 15 H 3.412518 4.290844 3.798799 1.089883 0.000000 16 H 2.741919 3.798817 2.598546 1.088592 1.811337 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 -1.431172 -0.000029 -0.260611 2 1 0 -1.822094 -0.000019 -1.278657 3 6 0 -0.950558 1.218565 0.254257 4 1 0 -1.311812 2.145398 -0.191076 5 1 0 -0.814452 1.299244 1.331290 6 6 0 -0.950684 -1.218608 0.254271 7 1 0 -1.311869 -2.145448 -0.191098 8 1 0 -0.814466 -1.299295 1.331286 9 6 0 1.431172 0.000032 0.260609 10 1 0 1.822101 0.000058 1.278653 11 6 0 0.950736 -1.218569 -0.254271 12 1 0 1.311962 -2.145392 0.191101 13 1 0 0.814517 -1.299265 -1.331284 14 6 0 0.950503 1.218606 -0.254256 15 1 0 1.311723 2.145452 0.191078 16 1 0 0.814395 1.299280 -1.331289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147024 4.0704141 2.4593205 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 230.6238822927 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= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000854 -0.000043 Ang= 0.10 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) = -234.556982882 A.U. after 9 cycles NFock= 9 Conv=0.20D-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 0.000045220 0.000015877 0.000003003 2 1 0.000024075 -0.000000047 0.000007137 3 6 -0.000038191 -0.000006046 -0.000008045 4 1 -0.000012786 0.000016538 -0.000013672 5 1 0.000014142 -0.000012857 -0.000009479 6 6 0.000008332 -0.000009669 -0.000005895 7 1 -0.000016334 -0.000016615 -0.000015195 8 1 0.000007523 0.000012868 -0.000011373 9 6 -0.000045248 0.000015613 -0.000002935 10 1 -0.000023938 -0.000000143 -0.000007089 11 6 -0.000007650 -0.000009560 0.000005963 12 1 0.000016275 -0.000016556 0.000015156 13 1 -0.000007808 0.000012801 0.000011269 14 6 0.000037372 -0.000005721 0.000008039 15 1 0.000012991 0.000016438 0.000013570 16 1 -0.000013976 -0.000012922 0.000009546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045248 RMS 0.000016893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022449 RMS 0.000010846 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.10D-05 DEPred=-2.15D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 5.84D-02 DXNew= 7.3949D-01 1.7535D-01 Trust test= 1.44D+00 RLast= 5.84D-02 DXMaxT set to 4.40D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00792 0.00899 0.01656 0.02039 0.02323 Eigenvalues --- 0.03475 0.04293 0.05821 0.05828 0.05866 Eigenvalues --- 0.06280 0.06501 0.06682 0.06911 0.07146 Eigenvalues --- 0.07826 0.08054 0.08075 0.08080 0.08372 Eigenvalues --- 0.09471 0.10543 0.11787 0.14329 0.14668 Eigenvalues --- 0.15006 0.17096 0.22097 0.36285 0.36483 Eigenvalues --- 0.36483 0.36483 0.36500 0.36627 0.36699 Eigenvalues --- 0.36699 0.36699 0.37212 0.43294 0.44745 Eigenvalues --- 0.47446 0.51550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.38459635D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01780 0.02760 -0.08237 0.10315 -0.06619 Iteration 1 RMS(Cart)= 0.00030893 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 -0.00003 0.00001 -0.00002 2.06077 R2 2.65979 0.00001 0.00007 0.00006 0.00013 2.65992 R3 2.65969 0.00000 0.00007 0.00002 0.00009 2.65978 R4 2.05958 -0.00001 0.00002 -0.00004 -0.00002 2.05956 R5 2.05714 -0.00001 0.00001 -0.00003 -0.00001 2.05713 R6 3.71879 0.00000 -0.00093 -0.00016 -0.00109 3.71769 R7 2.05958 -0.00001 0.00002 -0.00004 -0.00002 2.05955 R8 2.05713 -0.00001 0.00001 -0.00003 -0.00002 2.05712 R9 3.71946 0.00002 -0.00092 0.00012 -0.00080 3.71865 R10 2.06079 0.00000 -0.00003 0.00001 -0.00002 2.06077 R11 2.65969 0.00000 0.00007 0.00002 0.00009 2.65978 R12 2.65979 0.00001 0.00007 0.00006 0.00013 2.65992 R13 2.05958 -0.00001 0.00002 -0.00004 -0.00002 2.05955 R14 2.05713 -0.00001 0.00001 -0.00003 -0.00002 2.05712 R15 2.05958 -0.00001 0.00002 -0.00004 -0.00002 2.05956 R16 2.05714 -0.00001 0.00001 -0.00003 -0.00001 2.05713 A1 2.05318 0.00001 0.00010 -0.00010 0.00000 2.05317 A2 2.05319 0.00001 0.00010 -0.00010 0.00000 2.05319 A3 2.09349 -0.00002 -0.00029 0.00018 -0.00012 2.09336 A4 2.06418 -0.00001 -0.00013 -0.00009 -0.00022 2.06396 A5 2.05870 0.00000 -0.00012 0.00011 -0.00001 2.05869 A6 1.80839 0.00002 0.00020 0.00017 0.00037 1.80876 A7 1.96350 0.00000 -0.00009 -0.00003 -0.00012 1.96338 A8 1.78708 0.00000 0.00001 -0.00005 -0.00004 1.78704 A9 1.70609 -0.00001 0.00032 -0.00011 0.00021 1.70629 A10 2.06424 -0.00001 -0.00013 -0.00007 -0.00020 2.06404 A11 2.05876 0.00001 -0.00012 0.00014 0.00002 2.05878 A12 1.80828 0.00001 0.00020 0.00012 0.00033 1.80861 A13 1.96355 0.00000 -0.00009 -0.00001 -0.00010 1.96345 A14 1.78706 0.00000 0.00001 -0.00006 -0.00005 1.78701 A15 1.70595 -0.00001 0.00031 -0.00017 0.00015 1.70610 A16 2.05319 0.00001 0.00010 -0.00010 0.00000 2.05319 A17 2.05318 0.00001 0.00010 -0.00010 0.00000 2.05317 A18 2.09349 -0.00002 -0.00029 0.00018 -0.00012 2.09336 A19 1.80828 0.00001 0.00020 0.00012 0.00033 1.80861 A20 1.78706 0.00000 0.00001 -0.00006 -0.00005 1.78701 A21 1.70595 -0.00001 0.00031 -0.00016 0.00015 1.70610 A22 2.06424 -0.00001 -0.00013 -0.00007 -0.00020 2.06404 A23 2.05877 0.00001 -0.00012 0.00014 0.00002 2.05878 A24 1.96355 0.00000 -0.00009 -0.00001 -0.00010 1.96345 A25 1.80839 0.00002 0.00021 0.00017 0.00037 1.80876 A26 1.78708 0.00000 0.00001 -0.00005 -0.00004 1.78704 A27 1.70609 -0.00001 0.00031 -0.00011 0.00021 1.70629 A28 2.06418 -0.00001 -0.00013 -0.00009 -0.00022 2.06395 A29 2.05870 0.00000 -0.00012 0.00011 -0.00001 2.05869 A30 1.96350 0.00000 -0.00009 -0.00003 -0.00012 1.96338 D1 0.39558 -0.00001 0.00006 -0.00027 -0.00021 0.39537 D2 2.85672 -0.00001 -0.00049 -0.00030 -0.00079 2.85592 D3 -1.56602 -0.00001 -0.00003 -0.00028 -0.00031 -1.56633 D4 3.10020 -0.00002 -0.00016 -0.00036 -0.00052 3.09968 D5 -0.72185 -0.00002 -0.00072 -0.00039 -0.00110 -0.72296 D6 1.13860 -0.00002 -0.00026 -0.00037 -0.00062 1.13798 D7 -0.39542 0.00001 -0.00006 0.00034 0.00029 -0.39513 D8 -2.85683 0.00001 0.00049 0.00025 0.00074 -2.85608 D9 1.56611 0.00001 0.00004 0.00032 0.00035 1.56646 D10 -3.10004 0.00002 0.00016 0.00043 0.00060 -3.09944 D11 0.72174 0.00002 0.00072 0.00034 0.00106 0.72280 D12 -1.13851 0.00002 0.00026 0.00041 0.00067 -1.13784 D13 -0.94336 -0.00001 -0.00014 0.00032 0.00018 -0.94318 D14 -3.09908 0.00000 -0.00009 0.00038 0.00029 -3.09879 D15 1.17398 0.00000 -0.00010 0.00046 0.00036 1.17434 D16 -3.09908 0.00000 -0.00009 0.00038 0.00029 -3.09879 D17 1.02839 0.00000 -0.00004 0.00043 0.00039 1.02879 D18 -0.98174 0.00001 -0.00004 0.00051 0.00047 -0.98127 D19 1.17398 0.00000 -0.00010 0.00045 0.00036 1.17434 D20 -0.98173 0.00001 -0.00004 0.00051 0.00047 -0.98127 D21 -2.99186 0.00001 -0.00005 0.00059 0.00054 -2.99132 D22 0.94330 0.00001 0.00014 -0.00035 -0.00021 0.94309 D23 3.09903 0.00000 0.00009 -0.00040 -0.00031 3.09871 D24 -1.17402 0.00000 0.00009 -0.00048 -0.00038 -1.17441 D25 3.09903 0.00000 0.00009 -0.00040 -0.00031 3.09871 D26 -1.02843 0.00000 0.00003 -0.00045 -0.00042 -1.02885 D27 0.98170 -0.00001 0.00004 -0.00053 -0.00049 0.98122 D28 -1.17402 0.00000 0.00009 -0.00048 -0.00038 -1.17441 D29 0.98170 -0.00001 0.00004 -0.00053 -0.00049 0.98122 D30 2.99184 -0.00001 0.00005 -0.00060 -0.00056 2.99128 D31 1.56611 0.00001 0.00004 0.00032 0.00035 1.56646 D32 -0.39541 0.00001 -0.00006 0.00034 0.00028 -0.39513 D33 -2.85682 0.00001 0.00049 0.00025 0.00074 -2.85608 D34 -1.13850 0.00002 0.00026 0.00041 0.00066 -1.13784 D35 -3.10003 0.00002 0.00016 0.00043 0.00060 -3.09944 D36 0.72174 0.00002 0.00072 0.00034 0.00106 0.72280 D37 -1.56602 -0.00001 -0.00003 -0.00028 -0.00031 -1.56633 D38 0.39558 -0.00001 0.00006 -0.00027 -0.00021 0.39537 D39 2.85671 -0.00001 -0.00049 -0.00030 -0.00079 2.85592 D40 1.13860 -0.00002 -0.00026 -0.00037 -0.00062 1.13798 D41 3.10020 -0.00002 -0.00016 -0.00036 -0.00052 3.09968 D42 -0.72186 -0.00002 -0.00072 -0.00039 -0.00110 -0.72296 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001077 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-1.262754D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4074 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9679 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9683 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4074 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6385 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6391 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9479 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2688 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.955 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.613 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.5001 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3921 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7515 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2721 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9584 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.607 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.503 -DE/DX = 0.0 ! ! A14 A(7,6,11) 102.391 -DE/DX = 0.0 ! ! A15 A(8,6,11) 97.7438 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6391 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6385 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9479 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.607 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3911 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7435 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2721 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9586 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.503 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6131 -DE/DX = 0.0 ! ! A26 A(3,14,15) 102.3923 -DE/DX = 0.0 ! ! A27 A(3,14,16) 97.7515 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2686 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.955 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.5001 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.665 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6777 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -89.7261 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.6282 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.3591 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 65.2371 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -22.656 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -163.6842 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 89.7313 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.619 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 41.3528 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -65.2318 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.0508 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.5641 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 67.264 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.5641 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 58.9226 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -56.2493 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 67.264 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -56.2493 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -171.4212 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.0473 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.5612 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -67.2665 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 177.5612 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -58.9248 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 56.2474 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -67.2665 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 56.2474 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 171.4197 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 89.7317 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.6556 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -163.684 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -65.2315 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.6188 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 41.3528 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -89.7264 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 22.6649 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 163.6773 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 65.2369 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.6283 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -41.3594 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429170 0.000363 -0.271394 2 1 0 1.812404 0.000442 -1.292360 3 6 0 0.952736 -1.218342 0.247084 4 1 0 1.310838 -2.145091 -0.200961 5 1 0 0.824775 -1.299050 1.325112 6 6 0 0.952294 1.218831 0.247097 7 1 0 1.309896 2.145754 -0.200984 8 1 0 0.824184 1.299489 1.325107 9 6 0 -1.429162 -0.000363 0.271396 10 1 0 -1.812403 -0.000478 1.292359 11 6 0 -0.952906 1.218349 -0.247092 12 1 0 -1.310979 2.145089 0.200990 13 1 0 -0.824831 1.299075 -1.325102 14 6 0 -0.952106 -1.218826 -0.247079 15 1 0 -1.309741 -2.145755 0.200967 16 1 0 -0.824104 -1.299471 -1.325108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090522 0.000000 3 C 1.407498 2.143443 0.000000 4 H 2.149869 2.458868 1.089883 0.000000 5 H 2.145367 3.084680 1.088592 1.811337 0.000000 6 C 1.407447 2.143405 2.437173 3.412519 2.741917 7 H 2.149858 2.458857 3.412546 4.290846 3.798814 8 H 2.145356 3.084678 2.741922 3.798796 2.598540 9 C 2.909413 3.599039 2.675351 3.511493 2.806624 10 H 3.599044 4.451965 3.197152 4.072346 2.939739 11 C 2.675512 3.197314 3.132593 4.054552 3.459664 12 H 3.511611 4.072483 4.054528 5.043920 4.205614 13 H 2.806684 2.939817 3.459609 4.205598 4.061414 14 C 2.675348 3.197145 1.967897 2.445610 2.373926 15 H 3.511492 4.072342 2.445613 2.651222 2.556710 16 H 2.806622 2.939731 2.373927 2.556708 3.121293 6 7 8 9 10 6 C 0.000000 7 H 1.089881 0.000000 8 H 1.088589 1.811363 0.000000 9 C 2.675511 3.511609 2.806687 0.000000 10 H 3.197317 4.072485 2.939826 1.090522 0.000000 11 C 1.968251 2.445911 2.374120 1.407447 2.143405 12 H 2.445912 2.651522 2.556872 2.149857 2.458855 13 H 2.374115 2.556866 3.121355 2.145358 3.084678 14 C 3.132591 4.054525 3.459608 1.407498 2.143444 15 H 4.054550 5.043919 4.205596 2.149867 2.458865 16 H 3.459663 4.205614 4.061414 2.145367 3.084679 11 12 13 14 15 11 C 0.000000 12 H 1.089881 0.000000 13 H 1.088588 1.811363 0.000000 14 C 2.437175 3.412547 2.741925 0.000000 15 H 3.412518 4.290844 3.798799 1.089883 0.000000 16 H 2.741919 3.798817 2.598546 1.088592 1.811337 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 -1.431172 -0.000029 -0.260611 2 1 0 -1.822094 -0.000019 -1.278657 3 6 0 -0.950558 1.218565 0.254257 4 1 0 -1.311812 2.145398 -0.191076 5 1 0 -0.814452 1.299244 1.331290 6 6 0 -0.950684 -1.218608 0.254271 7 1 0 -1.311869 -2.145448 -0.191098 8 1 0 -0.814466 -1.299295 1.331286 9 6 0 1.431172 0.000032 0.260609 10 1 0 1.822101 0.000058 1.278653 11 6 0 0.950736 -1.218569 -0.254271 12 1 0 1.311962 -2.145392 0.191101 13 1 0 0.814517 -1.299265 -1.331284 14 6 0 0.950503 1.218606 -0.254256 15 1 0 1.311723 2.145452 0.191078 16 1 0 0.814395 1.299280 -1.331289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147024 4.0704141 2.4593205 ********************************************************************** 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 -- -10.18656 -10.18656 -10.18655 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74817 -0.69937 -0.62958 Alpha occ. eigenvalues -- -0.55614 -0.54157 -0.46975 -0.44896 -0.43220 Alpha occ. eigenvalues -- -0.40023 -0.37182 -0.36419 -0.35732 -0.34743 Alpha occ. eigenvalues -- -0.33454 -0.26406 -0.19353 Alpha virt. eigenvalues -- -0.01114 0.06341 0.10949 0.11180 0.13038 Alpha virt. eigenvalues -- 0.14644 0.15186 0.15429 0.18915 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19920 0.22330 0.30423 0.31672 Alpha virt. eigenvalues -- 0.35241 0.35281 0.50255 0.51121 0.51635 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57622 0.60943 0.62533 Alpha virt. eigenvalues -- 0.63436 0.64908 0.66883 0.74331 0.74734 Alpha virt. eigenvalues -- 0.79559 0.80641 0.81022 0.83911 0.85955 Alpha virt. eigenvalues -- 0.86131 0.87829 0.90602 0.93794 0.94174 Alpha virt. eigenvalues -- 0.94268 0.96056 0.97653 1.04825 1.16437 Alpha virt. eigenvalues -- 1.17968 1.22354 1.24474 1.37506 1.39584 Alpha virt. eigenvalues -- 1.40561 1.52920 1.56349 1.58539 1.71492 Alpha virt. eigenvalues -- 1.73389 1.74586 1.80017 1.80955 1.89186 Alpha virt. eigenvalues -- 1.95357 2.01547 2.04010 2.08501 2.08583 Alpha virt. eigenvalues -- 2.09135 2.24268 2.24546 2.26392 2.27473 Alpha virt. eigenvalues -- 2.28690 2.29592 2.31002 2.47294 2.51661 Alpha virt. eigenvalues -- 2.58627 2.59375 2.76198 2.79170 2.81320 Alpha virt. eigenvalues -- 2.84726 4.14476 4.25306 4.26656 4.42181 Alpha virt. eigenvalues -- 4.42268 4.50739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831388 0.377851 0.552855 -0.028085 -0.033103 0.552980 2 H 0.377851 0.616922 -0.053275 -0.007258 0.005619 -0.053271 3 C 0.552855 -0.053275 5.092155 0.359580 0.375379 -0.047576 4 H -0.028085 -0.007258 0.359580 0.577295 -0.041714 0.005475 5 H -0.033103 0.005619 0.375379 -0.041714 0.575632 -0.008067 6 C 0.552980 -0.053271 -0.047576 0.005475 -0.008067 5.092153 7 H -0.028086 -0.007260 0.005475 -0.000204 -0.000121 0.359579 8 H -0.033105 0.005620 -0.008068 -0.000121 0.004821 0.375383 9 C -0.055272 -0.000546 -0.040053 0.002168 -0.007650 -0.040039 10 H -0.000546 0.000027 -0.001126 -0.000048 0.001528 -0.001126 11 C -0.040039 -0.001126 -0.021649 0.000564 -0.000151 0.148546 12 H 0.002166 -0.000048 0.000564 -0.000002 -0.000044 -0.009366 13 H -0.007649 0.001527 -0.000151 -0.000044 0.000066 -0.023377 14 C -0.040053 -0.001126 0.148717 -0.009386 -0.023393 -0.021649 15 H 0.002168 -0.000048 -0.009385 -0.000790 -0.002085 0.000564 16 H -0.007650 0.001528 -0.023393 -0.002085 0.002410 -0.000151 7 8 9 10 11 12 1 C -0.028086 -0.033105 -0.055272 -0.000546 -0.040039 0.002166 2 H -0.007260 0.005620 -0.000546 0.000027 -0.001126 -0.000048 3 C 0.005475 -0.008068 -0.040053 -0.001126 -0.021649 0.000564 4 H -0.000204 -0.000121 0.002168 -0.000048 0.000564 -0.000002 5 H -0.000121 0.004821 -0.007650 0.001528 -0.000151 -0.000044 6 C 0.359579 0.375383 -0.040039 -0.001126 0.148546 -0.009366 7 H 0.577288 -0.041720 0.002166 -0.000048 -0.009367 -0.000790 8 H -0.041720 0.575618 -0.007649 0.001527 -0.023376 -0.002084 9 C 0.002166 -0.007649 4.831388 0.377851 0.552980 -0.028086 10 H -0.000048 0.001527 0.377851 0.616922 -0.053271 -0.007260 11 C -0.009367 -0.023376 0.552980 -0.053271 5.092152 0.359579 12 H -0.000790 -0.002084 -0.028086 -0.007260 0.359579 0.577288 13 H -0.002084 0.002408 -0.033105 0.005620 0.375383 -0.041720 14 C 0.000564 -0.000151 0.552855 -0.053275 -0.047576 0.005475 15 H -0.000002 -0.000044 -0.028085 -0.007258 0.005475 -0.000204 16 H -0.000044 0.000066 -0.033103 0.005619 -0.008067 -0.000121 13 14 15 16 1 C -0.007649 -0.040053 0.002168 -0.007650 2 H 0.001527 -0.001126 -0.000048 0.001528 3 C -0.000151 0.148717 -0.009385 -0.023393 4 H -0.000044 -0.009386 -0.000790 -0.002085 5 H 0.000066 -0.023393 -0.002085 0.002410 6 C -0.023377 -0.021649 0.000564 -0.000151 7 H -0.002084 0.000564 -0.000002 -0.000044 8 H 0.002408 -0.000151 -0.000044 0.000066 9 C -0.033105 0.552855 -0.028085 -0.033103 10 H 0.005620 -0.053275 -0.007258 0.005619 11 C 0.375383 -0.047576 0.005475 -0.008067 12 H -0.041720 0.005475 -0.000204 -0.000121 13 H 0.575618 -0.008068 -0.000121 0.004821 14 C -0.008068 5.092156 0.359580 0.375379 15 H -0.000121 0.359580 0.577295 -0.041714 16 H 0.004821 0.375379 -0.041714 0.575632 Mulliken charges: 1 1 C -0.045818 2 H 0.114865 3 C -0.330049 4 H 0.144656 5 H 0.150874 6 C -0.330057 7 H 0.144653 8 H 0.150876 9 C -0.045818 10 H 0.114865 11 C -0.330057 12 H 0.144653 13 H 0.150876 14 C -0.330049 15 H 0.144656 16 H 0.150874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069047 3 C -0.034519 6 C -0.034528 9 C 0.069047 11 C -0.034528 14 C -0.034519 Electronic spatial extent (au): = 571.0651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3996 YY= -35.5114 ZZ= -36.3835 XY= -0.0001 XZ= 1.6682 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3014 YY= 2.5868 ZZ= 1.7146 XY= -0.0001 XZ= 1.6682 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0008 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0003 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0436 YYYY= -319.7553 ZZZZ= -91.3264 XXXY= -0.0010 XXXZ= 10.1867 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= 1.4166 ZZZY= 0.0000 XXYY= -111.3882 XXZZ= -73.1201 YYZZ= -70.6382 XXYZ= 0.0001 YYXZ= 3.3143 ZZXY= 0.0000 N-N= 2.306238822927D+02 E-N=-1.003382892676D+03 KE= 2.321955086943D+02 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d)|C6H10|ML4111|12-Ma r-2014|0||# opt freq rb3lyp/6-31g(d) geom=connectivity||chairts2||0,1| C,1.4291698453,0.0003628921,-0.2713940426|H,1.8124035683,0.0004419895, -1.2923596575|C,0.9527356832,-1.2183419926,0.2470836491|H,1.3108377441 ,-2.1450913353,-0.2009611602|H,0.8247746378,-1.299050355,1.3251119836| C,0.9522944141,1.2188314209,0.2470966835|H,1.3098956396,2.1457543227,- 0.2009843087|H,0.8241837539,1.2994892181,1.3251073594|C,-1.4291623345, -0.0003629718,0.2713957548|H,-1.8124025427,-0.0004782448,1.2923589421| C,-0.9529061903,1.2183486229,-0.2470922407|H,-1.310978867,2.145088614, 0.2009904188|H,-0.8248310588,1.2990747142,-1.3251018827|C,-0.952105941 4,-1.21882597,-0.2470794143|H,-1.3097409224,-2.1457551597,0.2009666564 |H,-0.8241044291,-1.2994707651,-1.3251077409||Version=EM64W-G09RevD.01 |State=1-A|HF=-234.5569829|RMSD=1.963e-009|RMSF=1.689e-005|Dipole=0.00 00001,-0.0000361,0.0000003|Quadrupole=-3.2164561,1.9232126,1.2932435,- 0.0013081,-1.206404,-0.0003079|PG=C01 [X(C6H10)]||@ The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 16:41:45 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.chk" -------- chairts2 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4291698453,0.0003628921,-0.2713940426 H,0,1.8124035683,0.0004419895,-1.2923596575 C,0,0.9527356832,-1.2183419926,0.2470836491 H,0,1.3108377441,-2.1450913353,-0.2009611602 H,0,0.8247746378,-1.299050355,1.3251119836 C,0,0.9522944141,1.2188314209,0.2470966835 H,0,1.3098956396,2.1457543227,-0.2009843087 H,0,0.8241837539,1.2994892181,1.3251073594 C,0,-1.4291623345,-0.0003629718,0.2713957548 H,0,-1.8124025427,-0.0004782448,1.2923589421 C,0,-0.9529061903,1.2183486229,-0.2470922407 H,0,-1.310978867,2.145088614,0.2009904188 H,0,-0.8248310588,1.2990747142,-1.3251018827 C,0,-0.9521059414,-1.21882597,-0.2470794143 H,0,-1.3097409224,-2.1457551597,0.2009666564 H,0,-0.8241044291,-1.2994707651,-1.3251077409 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4074 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9679 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.9683 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4074 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6385 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6391 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9479 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2688 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.955 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.613 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.5001 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.3921 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 97.7515 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.2721 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 117.9584 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.607 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.503 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 102.391 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 97.7438 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6391 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6385 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9479 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.607 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 102.3911 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 97.7435 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2721 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9586 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.503 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.6131 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 102.3923 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 97.7515 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.2686 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 117.955 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.5001 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.665 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.6777 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -89.7261 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.6282 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -41.3591 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 65.2371 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -22.656 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -163.6842 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 89.7313 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.619 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 41.3528 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -65.2318 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.0508 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -177.5641 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 67.264 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.5641 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 58.9226 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -56.2493 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 67.264 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -56.2493 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -171.4212 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.0473 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.5612 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -67.2665 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 177.5612 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -58.9248 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 56.2474 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -67.2665 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 56.2474 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 171.4197 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 89.7317 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -22.6556 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -163.684 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -65.2315 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.6188 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 41.3528 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -89.7264 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 22.6649 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 163.6773 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 65.2369 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.6283 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -41.3594 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429170 0.000363 -0.271394 2 1 0 1.812404 0.000442 -1.292360 3 6 0 0.952736 -1.218342 0.247084 4 1 0 1.310838 -2.145091 -0.200961 5 1 0 0.824775 -1.299050 1.325112 6 6 0 0.952294 1.218831 0.247097 7 1 0 1.309896 2.145754 -0.200984 8 1 0 0.824184 1.299489 1.325107 9 6 0 -1.429162 -0.000363 0.271396 10 1 0 -1.812403 -0.000478 1.292359 11 6 0 -0.952906 1.218349 -0.247092 12 1 0 -1.310979 2.145089 0.200990 13 1 0 -0.824831 1.299075 -1.325102 14 6 0 -0.952106 -1.218826 -0.247079 15 1 0 -1.309741 -2.145755 0.200967 16 1 0 -0.824104 -1.299471 -1.325108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090522 0.000000 3 C 1.407498 2.143443 0.000000 4 H 2.149869 2.458868 1.089883 0.000000 5 H 2.145367 3.084680 1.088592 1.811337 0.000000 6 C 1.407447 2.143405 2.437173 3.412519 2.741917 7 H 2.149858 2.458857 3.412546 4.290846 3.798814 8 H 2.145356 3.084678 2.741922 3.798796 2.598540 9 C 2.909413 3.599039 2.675351 3.511493 2.806624 10 H 3.599044 4.451965 3.197152 4.072346 2.939739 11 C 2.675512 3.197314 3.132593 4.054552 3.459664 12 H 3.511611 4.072483 4.054528 5.043920 4.205614 13 H 2.806684 2.939817 3.459609 4.205598 4.061414 14 C 2.675348 3.197145 1.967897 2.445610 2.373926 15 H 3.511492 4.072342 2.445613 2.651222 2.556710 16 H 2.806622 2.939731 2.373927 2.556708 3.121293 6 7 8 9 10 6 C 0.000000 7 H 1.089881 0.000000 8 H 1.088589 1.811363 0.000000 9 C 2.675511 3.511609 2.806687 0.000000 10 H 3.197317 4.072485 2.939826 1.090522 0.000000 11 C 1.968251 2.445911 2.374120 1.407447 2.143405 12 H 2.445912 2.651522 2.556872 2.149857 2.458855 13 H 2.374115 2.556866 3.121355 2.145358 3.084678 14 C 3.132591 4.054525 3.459608 1.407498 2.143444 15 H 4.054550 5.043919 4.205596 2.149867 2.458865 16 H 3.459663 4.205614 4.061414 2.145367 3.084679 11 12 13 14 15 11 C 0.000000 12 H 1.089881 0.000000 13 H 1.088588 1.811363 0.000000 14 C 2.437175 3.412547 2.741925 0.000000 15 H 3.412518 4.290844 3.798799 1.089883 0.000000 16 H 2.741919 3.798817 2.598546 1.088592 1.811337 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 -1.431172 -0.000029 -0.260611 2 1 0 -1.822094 -0.000019 -1.278657 3 6 0 -0.950558 1.218565 0.254257 4 1 0 -1.311812 2.145398 -0.191076 5 1 0 -0.814452 1.299244 1.331290 6 6 0 -0.950684 -1.218608 0.254271 7 1 0 -1.311869 -2.145448 -0.191098 8 1 0 -0.814466 -1.299295 1.331286 9 6 0 1.431172 0.000032 0.260609 10 1 0 1.822101 0.000058 1.278653 11 6 0 0.950736 -1.218569 -0.254271 12 1 0 1.311962 -2.145392 0.191101 13 1 0 0.814517 -1.299265 -1.331284 14 6 0 0.950503 1.218606 -0.254256 15 1 0 1.311723 2.145452 0.191078 16 1 0 0.814395 1.299280 -1.331289 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147024 4.0704141 2.4593205 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 230.6238822927 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= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ml4111\Desktop\phycomp\CHAIRTS_OPT.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) = -234.556982882 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0102 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=19573683. 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= 1.25D+02 8.85D+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= 2.04D+01 8.83D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.21D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-04 2.60D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.16D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.98D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 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 -- -10.18656 -10.18656 -10.18655 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74817 -0.69937 -0.62958 Alpha occ. eigenvalues -- -0.55614 -0.54157 -0.46975 -0.44896 -0.43220 Alpha occ. eigenvalues -- -0.40023 -0.37182 -0.36419 -0.35732 -0.34743 Alpha occ. eigenvalues -- -0.33454 -0.26406 -0.19353 Alpha virt. eigenvalues -- -0.01114 0.06341 0.10949 0.11180 0.13038 Alpha virt. eigenvalues -- 0.14644 0.15186 0.15429 0.18915 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19920 0.22330 0.30423 0.31672 Alpha virt. eigenvalues -- 0.35241 0.35281 0.50255 0.51121 0.51635 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57622 0.60943 0.62533 Alpha virt. eigenvalues -- 0.63436 0.64908 0.66883 0.74331 0.74734 Alpha virt. eigenvalues -- 0.79559 0.80641 0.81022 0.83911 0.85955 Alpha virt. eigenvalues -- 0.86131 0.87829 0.90602 0.93794 0.94174 Alpha virt. eigenvalues -- 0.94268 0.96056 0.97653 1.04825 1.16437 Alpha virt. eigenvalues -- 1.17968 1.22354 1.24474 1.37506 1.39584 Alpha virt. eigenvalues -- 1.40561 1.52920 1.56349 1.58539 1.71492 Alpha virt. eigenvalues -- 1.73389 1.74586 1.80017 1.80955 1.89186 Alpha virt. eigenvalues -- 1.95357 2.01547 2.04010 2.08501 2.08583 Alpha virt. eigenvalues -- 2.09135 2.24268 2.24546 2.26392 2.27473 Alpha virt. eigenvalues -- 2.28690 2.29592 2.31002 2.47294 2.51661 Alpha virt. eigenvalues -- 2.58627 2.59375 2.76198 2.79170 2.81320 Alpha virt. eigenvalues -- 2.84726 4.14476 4.25306 4.26656 4.42181 Alpha virt. eigenvalues -- 4.42268 4.50739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831389 0.377851 0.552855 -0.028085 -0.033103 0.552980 2 H 0.377851 0.616922 -0.053275 -0.007258 0.005619 -0.053271 3 C 0.552855 -0.053275 5.092155 0.359580 0.375379 -0.047576 4 H -0.028085 -0.007258 0.359580 0.577295 -0.041714 0.005475 5 H -0.033103 0.005619 0.375379 -0.041714 0.575632 -0.008067 6 C 0.552980 -0.053271 -0.047576 0.005475 -0.008067 5.092153 7 H -0.028086 -0.007260 0.005475 -0.000204 -0.000121 0.359579 8 H -0.033105 0.005620 -0.008068 -0.000121 0.004821 0.375383 9 C -0.055272 -0.000546 -0.040053 0.002168 -0.007650 -0.040039 10 H -0.000546 0.000027 -0.001126 -0.000048 0.001528 -0.001126 11 C -0.040039 -0.001126 -0.021649 0.000564 -0.000151 0.148546 12 H 0.002166 -0.000048 0.000564 -0.000002 -0.000044 -0.009366 13 H -0.007649 0.001527 -0.000151 -0.000044 0.000066 -0.023377 14 C -0.040053 -0.001126 0.148717 -0.009386 -0.023393 -0.021649 15 H 0.002168 -0.000048 -0.009385 -0.000790 -0.002085 0.000564 16 H -0.007650 0.001528 -0.023393 -0.002085 0.002410 -0.000151 7 8 9 10 11 12 1 C -0.028086 -0.033105 -0.055272 -0.000546 -0.040039 0.002166 2 H -0.007260 0.005620 -0.000546 0.000027 -0.001126 -0.000048 3 C 0.005475 -0.008068 -0.040053 -0.001126 -0.021649 0.000564 4 H -0.000204 -0.000121 0.002168 -0.000048 0.000564 -0.000002 5 H -0.000121 0.004821 -0.007650 0.001528 -0.000151 -0.000044 6 C 0.359579 0.375383 -0.040039 -0.001126 0.148546 -0.009366 7 H 0.577288 -0.041720 0.002166 -0.000048 -0.009367 -0.000790 8 H -0.041720 0.575618 -0.007649 0.001527 -0.023376 -0.002084 9 C 0.002166 -0.007649 4.831388 0.377851 0.552980 -0.028086 10 H -0.000048 0.001527 0.377851 0.616922 -0.053271 -0.007260 11 C -0.009367 -0.023376 0.552980 -0.053271 5.092152 0.359579 12 H -0.000790 -0.002084 -0.028086 -0.007260 0.359579 0.577288 13 H -0.002084 0.002408 -0.033105 0.005620 0.375383 -0.041720 14 C 0.000564 -0.000151 0.552855 -0.053275 -0.047576 0.005475 15 H -0.000002 -0.000044 -0.028085 -0.007258 0.005475 -0.000204 16 H -0.000044 0.000066 -0.033103 0.005619 -0.008067 -0.000121 13 14 15 16 1 C -0.007649 -0.040053 0.002168 -0.007650 2 H 0.001527 -0.001126 -0.000048 0.001528 3 C -0.000151 0.148717 -0.009385 -0.023393 4 H -0.000044 -0.009386 -0.000790 -0.002085 5 H 0.000066 -0.023393 -0.002085 0.002410 6 C -0.023377 -0.021649 0.000564 -0.000151 7 H -0.002084 0.000564 -0.000002 -0.000044 8 H 0.002408 -0.000151 -0.000044 0.000066 9 C -0.033105 0.552855 -0.028085 -0.033103 10 H 0.005620 -0.053275 -0.007258 0.005619 11 C 0.375383 -0.047576 0.005475 -0.008067 12 H -0.041720 0.005475 -0.000204 -0.000121 13 H 0.575618 -0.008068 -0.000121 0.004821 14 C -0.008068 5.092156 0.359580 0.375379 15 H -0.000121 0.359580 0.577295 -0.041714 16 H 0.004821 0.375379 -0.041714 0.575632 Mulliken charges: 1 1 C -0.045818 2 H 0.114865 3 C -0.330049 4 H 0.144656 5 H 0.150874 6 C -0.330057 7 H 0.144653 8 H 0.150876 9 C -0.045818 10 H 0.114865 11 C -0.330057 12 H 0.144653 13 H 0.150876 14 C -0.330049 15 H 0.144656 16 H 0.150874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069047 3 C -0.034519 6 C -0.034528 9 C 0.069047 11 C -0.034528 14 C -0.034519 APT charges: 1 1 C -0.199663 2 H 0.009256 3 C 0.126215 4 H -0.001702 5 H -0.029319 6 C 0.126189 7 H -0.001672 8 H -0.029304 9 C -0.199661 10 H 0.009255 11 C 0.126189 12 H -0.001672 13 H -0.029304 14 C 0.126214 15 H -0.001702 16 H -0.029319 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190407 3 C 0.095194 6 C 0.095213 9 C -0.190406 11 C 0.095213 14 C 0.095193 Electronic spatial extent (au): = 571.0651 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3996 YY= -35.5114 ZZ= -36.3835 XY= -0.0001 XZ= 1.6682 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3014 YY= 2.5868 ZZ= 1.7146 XY= -0.0001 XZ= 1.6682 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0008 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0003 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0436 YYYY= -319.7553 ZZZZ= -91.3264 XXXY= -0.0010 XXXZ= 10.1867 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= 1.4166 ZZZY= 0.0000 XXYY= -111.3882 XXZZ= -73.1201 YYZZ= -70.6382 XXYZ= 0.0001 YYXZ= 3.3143 ZZXY= 0.0000 N-N= 2.306238822927D+02 E-N=-1.003382892738D+03 KE= 2.321955087075D+02 Exact polarizability: 72.842 0.000 75.907 6.012 0.000 53.242 Approx polarizability: 136.515 0.000 119.605 14.511 0.000 79.003 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 --- -565.6543 -0.0009 -0.0003 0.0007 22.2480 27.1906 Low frequencies --- 40.0622 194.6922 267.8384 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5330425 1.9481627 0.4006281 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 -- -565.6543 194.6922 267.8044 Red. masses -- 10.4866 2.1453 7.9575 Frc consts -- 1.9769 0.0479 0.3363 IR Inten -- 0.0810 0.8700 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 3 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 4 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.03 5 1 -0.11 0.03 0.01 0.17 -0.20 0.14 0.14 0.04 -0.04 6 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 7 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 8 1 0.11 0.03 -0.01 -0.17 -0.20 -0.14 0.14 -0.04 -0.04 9 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 11 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 12 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.03 13 1 -0.11 0.03 0.01 0.17 -0.20 0.14 -0.14 -0.04 0.04 14 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 15 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03 16 1 0.11 0.03 -0.01 -0.17 -0.20 -0.14 -0.14 0.04 0.04 4 5 6 A A A Frequencies -- 375.7185 387.6254 439.5953 Red. masses -- 1.9545 4.2987 1.7819 Frc consts -- 0.1626 0.3806 0.2029 IR Inten -- 3.2958 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 2 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 3 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 4 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 5 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 6 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 7 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 8 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 9 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 10 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 11 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 12 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 13 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 14 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 15 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 16 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 7 8 9 A A A Frequencies -- 486.9291 518.3909 780.3269 Red. masses -- 1.5364 2.7505 1.3929 Frc consts -- 0.2146 0.4355 0.4997 IR Inten -- 1.2457 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.03 0.24 0.00 0.02 -0.11 0.00 0.05 2 1 0.39 0.00 -0.08 0.58 0.00 -0.11 0.46 0.00 -0.17 3 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 4 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 5 1 -0.20 0.26 0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 6 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 7 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 8 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 9 6 0.10 0.00 0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 1 0.39 0.00 -0.08 -0.58 0.00 0.11 -0.46 0.00 0.17 11 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 12 1 0.00 -0.03 -0.23 0.05 0.01 0.04 -0.27 0.01 0.16 13 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 14 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 15 1 0.00 0.03 -0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 16 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 10 11 12 A A A Frequencies -- 791.3915 828.4813 882.2880 Red. masses -- 1.7468 1.1725 1.1204 Frc consts -- 0.6446 0.4742 0.5139 IR Inten -- 168.1829 0.0003 30.3191 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 3 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 4 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 5 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 6 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 7 1 -0.33 0.03 0.11 0.19 0.12 -0.27 0.40 0.01 -0.22 8 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 0.10 -0.12 -0.01 9 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 10 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 -0.16 0.00 11 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 12 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 -0.40 0.01 0.22 13 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 -0.10 -0.12 0.01 14 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 15 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 0.40 0.01 -0.22 16 1 0.11 0.04 -0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 13 14 15 A A A Frequencies -- 940.5734 988.6732 989.9766 Red. masses -- 1.2565 1.6845 1.1775 Frc consts -- 0.6549 0.9701 0.6799 IR Inten -- 1.0995 0.0000 18.9480 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 2 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.13 3 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 4 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 -0.19 0.07 0.18 5 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.24 -0.07 -0.05 6 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 7 1 0.20 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 8 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 9 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 10 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.13 11 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 12 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 13 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 14 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 15 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.19 -0.07 0.18 16 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.24 0.07 -0.05 16 17 18 A A A Frequencies -- 1001.9594 1036.7148 1053.2340 Red. masses -- 1.0374 1.6526 1.2831 Frc consts -- 0.6136 1.0465 0.8386 IR Inten -- 0.0000 0.2454 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 2 1 0.00 -0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 3 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 0.02 -0.07 -0.01 4 1 0.26 0.16 0.07 0.33 0.30 0.12 -0.37 -0.25 -0.05 5 1 -0.24 -0.23 0.03 0.08 -0.04 0.01 -0.19 0.01 0.02 6 6 0.01 0.01 0.02 -0.03 -0.11 0.01 0.02 0.07 -0.01 7 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 -0.37 0.25 -0.05 8 1 0.24 -0.23 -0.03 0.08 0.04 0.01 -0.19 -0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 10 1 0.00 0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 -0.01 0.02 -0.03 0.11 0.01 -0.02 0.07 0.01 12 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 0.37 0.25 0.05 13 1 0.24 0.23 -0.03 0.08 -0.04 0.01 0.19 -0.01 -0.02 14 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 15 1 0.26 -0.16 0.07 0.33 -0.30 0.12 0.37 -0.25 0.05 16 1 -0.24 0.23 0.03 0.08 0.04 0.01 0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 1055.8771 1126.8871 1127.5028 Red. masses -- 1.0489 1.2299 1.2085 Frc consts -- 0.6890 0.9202 0.9052 IR Inten -- 1.4579 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 2 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 3 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 0.03 0.03 0.05 4 1 0.20 0.09 0.02 0.34 0.08 -0.08 0.07 0.04 0.01 5 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 6 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 0.03 -0.03 0.04 7 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 0.07 -0.04 0.01 8 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 9 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 10 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 11 6 -0.01 0.01 0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.04 12 1 0.20 0.09 0.02 -0.34 -0.08 0.08 -0.07 -0.04 -0.01 13 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 14 6 0.01 0.01 -0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 15 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 -0.07 0.04 -0.01 16 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 0.43 0.02 -0.12 22 23 24 A A A Frequencies -- 1160.5694 1259.9249 1271.7132 Red. masses -- 1.3814 1.4101 1.8660 Frc consts -- 1.0962 1.3188 1.7780 IR Inten -- 0.5137 1.4982 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 0.14 2 1 0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 0.16 3 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 4 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 5 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.03 6 6 -0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 7 1 0.18 0.06 -0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 8 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 -0.20 0.39 -0.03 9 6 0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 10 1 0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 11 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 12 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 13 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 0.20 0.39 0.03 14 6 -0.06 0.06 0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 15 1 0.18 0.06 -0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 16 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 0.20 -0.39 0.03 25 26 27 A A A Frequencies -- 1297.0204 1301.6495 1439.4514 Red. masses -- 1.2889 2.0193 1.4087 Frc consts -- 1.2775 2.0158 1.7198 IR Inten -- 0.0000 1.7066 0.5854 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 3 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 4 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 5 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 6 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 7 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 8 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 9 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 11 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 12 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 13 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 14 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 15 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 16 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.4697 1549.5233 1550.5006 Red. masses -- 1.2274 1.2601 1.2371 Frc consts -- 1.5680 1.7825 1.7523 IR Inten -- 0.0000 7.3230 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 2 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 3 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 4 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 5 1 -0.10 0.27 -0.01 -0.09 0.32 -0.05 0.09 -0.32 0.05 6 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.03 7 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 8 1 0.10 0.27 0.01 -0.09 -0.32 -0.05 0.09 0.32 0.05 9 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 10 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 11 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.03 12 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 13 1 0.10 -0.27 0.01 -0.09 0.32 -0.05 -0.09 0.32 -0.05 14 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 15 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 16 1 -0.10 -0.27 -0.01 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 31 32 33 A A A Frequencies -- 1556.0702 1609.5587 3127.9026 Red. masses -- 1.6157 2.9384 1.0583 Frc consts -- 2.3050 4.4852 6.1008 IR Inten -- 0.0020 0.0000 0.0074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 4 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.12 -0.31 0.16 5 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.35 6 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 7 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.15 8 1 0.11 0.34 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 12 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.15 13 1 -0.11 0.34 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 14 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 15 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.12 0.31 0.16 16 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.35 34 35 36 A A A Frequencies -- 3128.9642 3132.0928 3132.6675 Red. masses -- 1.0585 1.0573 1.0601 Frc consts -- 6.1059 6.1112 6.1295 IR Inten -- 25.2760 52.5890 0.0427 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 2 1 -0.08 0.00 -0.20 0.00 0.00 0.01 0.11 0.00 0.28 3 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 4 1 0.12 -0.31 0.16 -0.12 0.30 -0.16 -0.11 0.29 -0.15 5 1 -0.04 -0.01 -0.29 0.05 0.02 0.36 0.04 0.01 0.27 6 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 7 1 0.12 0.32 0.16 0.11 0.28 0.15 -0.12 -0.30 -0.15 8 1 -0.05 0.01 -0.30 -0.05 0.02 -0.34 0.05 -0.01 0.29 9 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 10 1 -0.08 0.00 -0.20 0.00 0.00 -0.01 -0.11 0.00 -0.28 11 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 12 1 0.12 -0.32 0.16 -0.11 0.28 -0.15 0.12 -0.30 0.15 13 1 -0.05 -0.01 -0.30 0.05 0.02 0.34 -0.05 -0.01 -0.29 14 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 15 1 0.12 0.31 0.16 0.12 0.30 0.16 0.11 0.29 0.15 16 1 -0.04 0.01 -0.29 -0.05 0.02 -0.36 -0.04 0.01 -0.27 37 38 39 A A A Frequencies -- 3143.8241 3145.0914 3196.4658 Red. masses -- 1.0886 1.0861 1.1149 Frc consts -- 6.3390 6.3300 6.7114 IR Inten -- 21.7725 0.0000 11.1814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.01 -0.03 0.02 0.03 -0.07 0.04 0.12 -0.31 0.15 5 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 0.05 0.03 0.35 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.11 -0.30 -0.14 8 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.11 -0.30 0.14 13 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.34 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 -0.12 -0.31 -0.15 16 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 -0.05 0.03 -0.35 40 41 42 A A A Frequencies -- 3199.7908 3200.5779 3202.8153 Red. masses -- 1.1144 1.1140 1.1121 Frc consts -- 6.7224 6.7232 6.7211 IR Inten -- 0.0006 0.0066 62.0209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.11 -0.29 0.14 -0.11 0.30 -0.14 -0.10 0.28 -0.13 5 1 0.05 0.03 0.33 -0.05 -0.03 -0.36 -0.05 -0.03 -0.34 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.29 -0.14 8 1 0.05 -0.03 0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.29 -0.14 13 1 -0.05 -0.03 -0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.11 -0.29 -0.14 -0.11 -0.30 -0.14 -0.10 -0.28 -0.13 16 1 -0.05 0.03 -0.33 -0.05 0.03 -0.36 -0.05 0.03 -0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74754 443.38025 733.83734 X 0.99990 -0.00002 0.01406 Y 0.00002 1.00000 0.00000 Z -0.01406 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19535 0.11803 Rotational constants (GHZ): 4.51470 4.07041 2.45932 1 imaginary frequencies ignored. Zero-point vibrational energy 372955.5 (Joules/Mol) 89.13850 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.12 385.31 540.57 557.71 632.48 (Kelvin) 700.58 745.85 1122.72 1138.63 1192.00 1269.41 1353.27 1422.48 1424.35 1441.59 1491.60 1515.37 1519.17 1621.34 1622.22 1669.80 1812.75 1829.71 1866.12 1872.78 2071.05 2118.55 2229.42 2230.82 2238.84 2315.79 4500.35 4501.88 4506.38 4507.20 4523.26 4525.08 4599.00 4603.78 4604.91 4608.13 Zero-point correction= 0.142051 (Hartree/Particle) Thermal correction to Energy= 0.147972 Thermal correction to Enthalpy= 0.148916 Thermal correction to Gibbs Free Energy= 0.113166 Sum of electronic and zero-point Energies= -234.414932 Sum of electronic and thermal Energies= -234.409011 Sum of electronic and thermal Enthalpies= -234.408067 Sum of electronic and thermal Free Energies= -234.443816 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.854 23.280 75.241 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.076 17.319 9.745 Vibration 1 0.635 1.847 2.183 Vibration 2 0.673 1.732 1.610 Vibration 3 0.747 1.522 1.056 Vibration 4 0.756 1.497 1.009 Vibration 5 0.800 1.384 0.828 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.885421D-52 -52.052850 -119.856117 Total V=0 0.193216D+14 13.286044 30.592246 Vib (Bot) 0.234652D-64 -64.629575 -148.815096 Vib (Bot) 1 0.102621D+01 0.011236 0.025872 Vib (Bot) 2 0.722457D+00 -0.141188 -0.325098 Vib (Bot) 3 0.482662D+00 -0.316357 -0.728439 Vib (Bot) 4 0.463942D+00 -0.333537 -0.767996 Vib (Bot) 5 0.393377D+00 -0.405191 -0.932986 Vib (Bot) 6 0.341425D+00 -0.466705 -1.074627 Vib (Bot) 7 0.311834D+00 -0.506077 -1.165284 Vib (V=0) 0.512058D+01 0.709319 1.633267 Vib (V=0) 1 0.164154D+01 0.215251 0.495633 Vib (V=0) 2 0.137860D+01 0.139439 0.321071 Vib (V=0) 3 0.119495D+01 0.077351 0.178108 Vib (V=0) 4 0.118209D+01 0.072649 0.167281 Vib (V=0) 5 0.113620D+01 0.055453 0.127686 Vib (V=0) 6 0.110545D+01 0.043540 0.100253 Vib (V=0) 7 0.108927D+01 0.037136 0.085509 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129100D+06 5.110927 11.768345 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000045278 0.000015885 0.000002999 2 1 0.000024082 -0.000000048 0.000007120 3 6 -0.000038234 -0.000006091 -0.000008028 4 1 -0.000012781 0.000016535 -0.000013678 5 1 0.000014148 -0.000012853 -0.000009479 6 6 0.000008290 -0.000009627 -0.000005877 7 1 -0.000016330 -0.000016616 -0.000015201 8 1 0.000007529 0.000012864 -0.000011375 9 6 -0.000045190 0.000015621 -0.000002936 10 1 -0.000023932 -0.000000144 -0.000007109 11 6 -0.000007693 -0.000009603 0.000005981 12 1 0.000016280 -0.000016560 0.000015149 13 1 -0.000007802 0.000012805 0.000011268 14 6 0.000037331 -0.000005680 0.000008058 15 1 0.000012994 0.000016439 0.000013564 16 1 -0.000013969 -0.000012927 0.000009543 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045278 RMS 0.000016894 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022449 RMS 0.000010846 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03989 0.00456 0.00760 0.00943 0.01136 Eigenvalues --- 0.01542 0.02429 0.02542 0.03861 0.04035 Eigenvalues --- 0.04295 0.04566 0.05225 0.05361 0.05467 Eigenvalues --- 0.05728 0.05789 0.05831 0.06044 0.07179 Eigenvalues --- 0.07372 0.07576 0.08830 0.10559 0.11483 Eigenvalues --- 0.13862 0.15136 0.15273 0.34241 0.34811 Eigenvalues --- 0.34957 0.35057 0.35139 0.35233 0.35276 Eigenvalues --- 0.35530 0.35584 0.35686 0.35882 0.41743 Eigenvalues --- 0.45072 0.47083 Eigenvalue 1 is -3.99D-02 should be greater than 0.000000 Eigenvector: R9 R6 R12 R2 R3 1 -0.56437 0.56424 -0.11339 -0.11339 0.11337 R11 D4 D41 D10 D35 1 0.11337 -0.10881 -0.10881 -0.10875 -0.10875 Angle between quadratic step and forces= 52.68 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051372 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R2 2.65979 0.00001 0.00000 0.00018 0.00018 2.65996 R3 2.65969 0.00000 0.00000 0.00000 0.00000 2.65969 R4 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R5 2.05714 -0.00001 0.00000 -0.00001 -0.00001 2.05713 R6 3.71879 0.00000 0.00000 -0.00124 -0.00124 3.71755 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05713 -0.00001 0.00000 -0.00002 -0.00002 2.05711 R9 3.71946 0.00002 0.00000 -0.00055 -0.00055 3.71891 R10 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R11 2.65969 0.00000 0.00000 0.00000 0.00000 2.65969 R12 2.65979 0.00001 0.00000 0.00018 0.00018 2.65996 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05713 -0.00001 0.00000 -0.00002 -0.00002 2.05711 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00001 -0.00001 2.05713 A1 2.05318 0.00001 0.00000 -0.00006 -0.00006 2.05312 A2 2.05319 0.00001 0.00000 -0.00003 -0.00003 2.05316 A3 2.09349 -0.00002 0.00000 0.00007 0.00007 2.09356 A4 2.06418 -0.00001 0.00000 -0.00033 -0.00033 2.06385 A5 2.05870 0.00000 0.00000 0.00010 0.00010 2.05880 A6 1.80839 0.00002 0.00000 0.00047 0.00047 1.80885 A7 1.96350 0.00000 0.00000 -0.00011 -0.00011 1.96339 A8 1.78708 0.00000 0.00000 -0.00005 -0.00005 1.78703 A9 1.70609 -0.00001 0.00000 0.00010 0.00010 1.70619 A10 2.06424 -0.00001 0.00000 -0.00028 -0.00028 2.06396 A11 2.05876 0.00001 0.00000 0.00018 0.00018 2.05895 A12 1.80828 0.00001 0.00000 0.00035 0.00035 1.80863 A13 1.96355 0.00000 0.00000 -0.00009 -0.00009 1.96345 A14 1.78706 0.00000 0.00000 -0.00004 -0.00004 1.78702 A15 1.70595 -0.00001 0.00000 -0.00002 -0.00002 1.70593 A16 2.05319 0.00001 0.00000 -0.00003 -0.00003 2.05316 A17 2.05318 0.00001 0.00000 -0.00006 -0.00006 2.05312 A18 2.09349 -0.00002 0.00000 0.00007 0.00007 2.09356 A19 1.80828 0.00001 0.00000 0.00035 0.00035 1.80863 A20 1.78706 0.00000 0.00000 -0.00004 -0.00004 1.78702 A21 1.70595 -0.00001 0.00000 -0.00002 -0.00002 1.70593 A22 2.06424 -0.00001 0.00000 -0.00028 -0.00028 2.06396 A23 2.05877 0.00001 0.00000 0.00018 0.00018 2.05895 A24 1.96355 0.00000 0.00000 -0.00010 -0.00010 1.96345 A25 1.80839 0.00002 0.00000 0.00046 0.00046 1.80885 A26 1.78708 0.00000 0.00000 -0.00006 -0.00006 1.78703 A27 1.70609 -0.00001 0.00000 0.00010 0.00010 1.70619 A28 2.06418 -0.00001 0.00000 -0.00033 -0.00033 2.06385 A29 2.05870 0.00000 0.00000 0.00010 0.00010 2.05880 A30 1.96350 0.00000 0.00000 -0.00011 -0.00011 1.96339 D1 0.39558 -0.00001 0.00000 -0.00070 -0.00070 0.39488 D2 2.85672 -0.00001 0.00000 -0.00125 -0.00125 2.85547 D3 -1.56602 -0.00001 0.00000 -0.00079 -0.00079 -1.56680 D4 3.10020 -0.00002 0.00000 -0.00074 -0.00074 3.09946 D5 -0.72185 -0.00002 0.00000 -0.00129 -0.00129 -0.72314 D6 1.13860 -0.00002 0.00000 -0.00083 -0.00083 1.13777 D7 -0.39542 0.00001 0.00000 0.00079 0.00079 -0.39463 D8 -2.85683 0.00001 0.00000 0.00111 0.00111 -2.85572 D9 1.56611 0.00001 0.00000 0.00084 0.00084 1.56695 D10 -3.10004 0.00002 0.00000 0.00084 0.00084 -3.09920 D11 0.72174 0.00002 0.00000 0.00116 0.00116 0.72290 D12 -1.13851 0.00002 0.00000 0.00089 0.00089 -1.13762 D13 -0.94336 -0.00001 0.00000 0.00049 0.00049 -0.94287 D14 -3.09908 0.00000 0.00000 0.00068 0.00068 -3.09839 D15 1.17398 0.00000 0.00000 0.00078 0.00078 1.17476 D16 -3.09908 0.00000 0.00000 0.00068 0.00068 -3.09839 D17 1.02839 0.00000 0.00000 0.00088 0.00088 1.02927 D18 -0.98174 0.00001 0.00000 0.00097 0.00097 -0.98076 D19 1.17398 0.00000 0.00000 0.00078 0.00078 1.17476 D20 -0.98173 0.00001 0.00000 0.00097 0.00097 -0.98076 D21 -2.99186 0.00001 0.00000 0.00107 0.00107 -2.99080 D22 0.94330 0.00001 0.00000 -0.00045 -0.00045 0.94286 D23 3.09903 0.00000 0.00000 -0.00063 -0.00063 3.09840 D24 -1.17402 0.00000 0.00000 -0.00074 -0.00074 -1.17476 D25 3.09903 0.00000 0.00000 -0.00063 -0.00063 3.09840 D26 -1.02843 0.00000 0.00000 -0.00081 -0.00081 -1.02924 D27 0.98170 -0.00001 0.00000 -0.00092 -0.00092 0.98078 D28 -1.17402 0.00000 0.00000 -0.00074 -0.00074 -1.17476 D29 0.98170 -0.00001 0.00000 -0.00092 -0.00092 0.98078 D30 2.99184 -0.00001 0.00000 -0.00104 -0.00104 2.99080 D31 1.56611 0.00001 0.00000 0.00083 0.00083 1.56695 D32 -0.39541 0.00001 0.00000 0.00078 0.00078 -0.39463 D33 -2.85682 0.00001 0.00000 0.00111 0.00111 -2.85572 D34 -1.13850 0.00002 0.00000 0.00088 0.00088 -1.13762 D35 -3.10003 0.00002 0.00000 0.00083 0.00083 -3.09920 D36 0.72174 0.00002 0.00000 0.00116 0.00116 0.72290 D37 -1.56602 -0.00001 0.00000 -0.00078 -0.00078 -1.56680 D38 0.39558 -0.00001 0.00000 -0.00069 -0.00069 0.39488 D39 2.85671 -0.00001 0.00000 -0.00124 -0.00124 2.85547 D40 1.13860 -0.00002 0.00000 -0.00083 -0.00083 1.13777 D41 3.10020 -0.00002 0.00000 -0.00074 -0.00074 3.09946 D42 -0.72186 -0.00002 0.00000 -0.00128 -0.00128 -0.72314 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001803 0.001800 NO RMS Displacement 0.000514 0.001200 YES Predicted change in Energy=-2.011010D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-275|Freq|RB3LYP|6-31G(d)|C6H10|ML4111|12-Ma r-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||chairts2||0,1|C,1.4291698453,0.0003628921,-0.2713940426|H,1. 8124035683,0.0004419895,-1.2923596575|C,0.9527356832,-1.2183419926,0.2 470836491|H,1.3108377441,-2.1450913353,-0.2009611602|H,0.8247746378,-1 .299050355,1.3251119836|C,0.9522944141,1.2188314209,0.2470966835|H,1.3 098956396,2.1457543227,-0.2009843087|H,0.8241837539,1.2994892181,1.325 1073594|C,-1.4291623345,-0.0003629718,0.2713957548|H,-1.8124025427,-0. 0004782448,1.2923589421|C,-0.9529061903,1.2183486229,-0.2470922407|H,- 1.310978867,2.145088614,0.2009904188|H,-0.8248310588,1.2990747142,-1.3 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 16:43:07 2014.