Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5540. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{boatsecondopt_6}.c hk Default route: MaxDisk=10GB --------------------------------------------------- # opt=(calcfc,ts) rb3lyp/6-31g(d) geom=connectivity --------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.0692 1.20695 0.17852 C -1.38969 0.00092 -0.41396 C -1.07088 -1.20563 0.17818 C 1.06912 -1.20702 0.17853 C 1.38979 -0.0009 -0.41374 C 1.07085 1.20572 0.17814 H -1.27523 2.12478 -0.33964 H -1.56653 0.00108 -1.47565 H 1.56688 -0.0011 -1.47541 H 1.09721 1.28073 1.2494 H 1.27779 2.12285 -0.34092 H -1.09503 1.28106 1.24986 H -1.27762 -2.12299 -0.34058 H -1.09725 -1.28023 1.24944 H 1.09513 -1.28179 1.24983 H 1.27463 -2.1246 -0.34028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3814 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.14 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3813 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0763 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.074 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0763 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3811 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.65 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8428 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0841 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3903 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6841 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6811 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4555 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.445 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3817 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6445 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.849 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0715 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3949 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6876 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3848 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.399 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0595 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8637 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.633 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6876 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6938 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4471 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.439 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3838 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3939 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0863 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8581 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.63 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6855 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.779 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.814 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0514 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4583 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3978 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.0092 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0315 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1674 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.335 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4181 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.446 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0515 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0869 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.049 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5466 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7569 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0112 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4278 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8383 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.4161 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9771 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0097 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1337 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3686 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3658 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4908 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0068 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.136 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0074 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.5051 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7564 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8301 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4398 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9737 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 175.9925 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4061 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7334 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4544 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.0008 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.8547 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9575 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.4127 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069197 1.206948 0.178517 2 6 0 -1.389685 0.000919 -0.413958 3 6 0 -1.070875 -1.205634 0.178176 4 6 0 1.069124 -1.207018 0.178528 5 6 0 1.389787 -0.000903 -0.413743 6 6 0 1.070849 1.205724 0.178136 7 1 0 -1.275230 2.124777 -0.339639 8 1 0 -1.566525 0.001076 -1.475650 9 1 0 1.566877 -0.001100 -1.475411 10 1 0 1.097215 1.280726 1.249404 11 1 0 1.277787 2.122848 -0.340917 12 1 0 -1.095027 1.281063 1.249865 13 1 0 -1.277622 -2.122994 -0.340580 14 1 0 -1.097247 -1.280231 1.249438 15 1 0 1.095126 -1.281790 1.249830 16 1 0 1.274628 -2.124599 -0.340279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381393 0.000000 3 C 2.412583 1.381315 0.000000 4 C 3.224849 2.802837 2.140000 0.000000 5 C 2.802906 2.779473 2.802963 1.381421 0.000000 6 C 2.140047 2.802920 3.225156 2.412743 1.381301 7 H 1.073939 2.128238 3.376615 4.106745 3.409739 8 H 2.106593 1.076320 2.106409 3.338030 3.141247 9 H 3.338225 3.141329 3.338111 2.106539 1.076336 10 H 2.417764 3.254128 3.468447 2.708585 2.119960 11 H 2.572357 3.409300 4.106636 3.376592 2.127948 12 H 1.074219 2.119881 2.707907 3.467256 3.253510 13 H 3.376599 2.128133 1.073966 2.572101 3.409354 14 H 2.708084 2.119847 1.074180 2.417721 3.253950 15 H 3.467827 3.253893 2.417810 1.074223 2.120135 16 H 4.106321 3.409079 2.571902 1.073940 2.128084 6 7 8 9 10 6 C 0.000000 7 H 2.572321 0.000000 8 H 3.337954 2.426002 0.000000 9 H 2.106345 3.726514 3.133403 0.000000 10 H 1.074213 2.977579 4.019818 3.047668 0.000000 11 H 1.073944 2.553018 3.725540 2.425243 1.808562 12 H 2.417705 1.808549 3.047804 4.019553 2.192242 13 H 4.106672 4.247773 2.425597 3.725781 4.444458 14 H 3.468185 3.761771 3.047634 4.019768 3.372560 15 H 2.708661 4.444064 4.019748 3.047893 2.562516 16 H 3.376586 4.955701 3.725549 2.425527 3.762287 11 12 13 14 15 11 H 0.000000 12 H 2.978160 0.000000 13 H 4.955531 3.761710 0.000000 14 H 4.444206 2.561295 1.808575 0.000000 15 H 3.762366 3.371200 2.977744 2.192374 0.000000 16 H 4.247448 4.443237 2.552250 2.977575 1.808589 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 1.069197 -1.206948 0.178517 2 6 0 1.389685 -0.000919 -0.413958 3 6 0 1.070875 1.205634 0.178176 4 6 0 -1.069124 1.207018 0.178528 5 6 0 -1.389787 0.000903 -0.413743 6 6 0 -1.070849 -1.205724 0.178136 7 1 0 1.275230 -2.124777 -0.339639 8 1 0 1.566525 -0.001076 -1.475650 9 1 0 -1.566877 0.001100 -1.475411 10 1 0 -1.097215 -1.280726 1.249404 11 1 0 -1.277787 -2.122848 -0.340917 12 1 0 1.095027 -1.281063 1.249865 13 1 0 1.277622 2.122994 -0.340580 14 1 0 1.097247 1.280231 1.249438 15 1 0 -1.095126 1.281790 1.249830 16 1 0 -1.274628 2.124599 -0.340279 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353298 3.7588710 2.3803053 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 228.8395460155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.71D-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) = -234.540461412 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 9.50D-02 1.39D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-02 3.83D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.67D-07 7.95D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-10 1.89D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 6.89D-14 4.32D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 247 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17904 -10.17904 -10.17903 -10.17903 -10.16591 Alpha occ. eigenvalues -- -10.16589 -0.80362 -0.75963 -0.69099 -0.63896 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48258 -0.45116 -0.43957 Alpha occ. eigenvalues -- -0.39945 -0.38163 -0.37374 -0.35303 -0.34431 Alpha occ. eigenvalues -- -0.33459 -0.23463 -0.20695 Alpha virt. eigenvalues -- 0.00098 0.02219 0.09752 0.11804 0.13197 Alpha virt. eigenvalues -- 0.14515 0.14701 0.17900 0.18952 0.19805 Alpha virt. eigenvalues -- 0.20296 0.23940 0.24200 0.26938 0.33068 Alpha virt. eigenvalues -- 0.36955 0.41467 0.48176 0.50552 0.54228 Alpha virt. eigenvalues -- 0.55708 0.55978 0.57932 0.61235 0.62068 Alpha virt. eigenvalues -- 0.64047 0.64997 0.67851 0.72207 0.74155 Alpha virt. eigenvalues -- 0.78730 0.80574 0.84661 0.86297 0.88315 Alpha virt. eigenvalues -- 0.88544 0.89227 0.90477 0.91757 0.93644 Alpha virt. eigenvalues -- 0.95244 0.96985 0.99363 1.02547 1.13155 Alpha virt. eigenvalues -- 1.15350 1.22154 1.24556 1.29273 1.42462 Alpha virt. eigenvalues -- 1.52190 1.55518 1.56349 1.63376 1.66413 Alpha virt. eigenvalues -- 1.73488 1.77612 1.82353 1.86832 1.91872 Alpha virt. eigenvalues -- 1.97187 2.03283 2.05902 2.07552 2.10061 Alpha virt. eigenvalues -- 2.10211 2.17881 2.19789 2.27060 2.27221 Alpha virt. eigenvalues -- 2.32453 2.33696 2.38876 2.52137 2.53128 Alpha virt. eigenvalues -- 2.59519 2.61021 2.77426 2.82984 2.87302 Alpha virt. eigenvalues -- 2.92574 4.14237 4.27746 4.31851 4.40359 Alpha virt. eigenvalues -- 4.43181 4.54733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096488 0.575944 -0.041919 -0.025133 -0.029080 0.108837 2 C 0.575944 4.717834 0.575937 -0.029083 -0.050075 -0.029056 3 C -0.041919 0.575937 5.096498 0.108835 -0.029066 -0.025126 4 C -0.025133 -0.029083 0.108835 5.096521 0.575921 -0.041953 5 C -0.029080 -0.050075 -0.029066 0.575921 4.717901 0.575965 6 C 0.108837 -0.029056 -0.025126 -0.041953 0.575965 5.096451 7 H 0.366584 -0.025939 0.005721 0.000257 0.000407 -0.008857 8 H -0.056227 0.380626 -0.056240 0.000437 -0.001403 0.000434 9 H 0.000435 -0.001402 0.000435 -0.056221 0.380625 -0.056239 10 H -0.014692 -0.001676 0.001408 -0.009740 -0.035288 0.372694 11 H -0.008853 0.000406 0.000256 0.005724 -0.025947 0.366579 12 H 0.372682 -0.035295 -0.009752 0.001413 -0.001681 -0.014686 13 H 0.005722 -0.025943 0.366585 -0.008858 0.000406 0.000256 14 H -0.009755 -0.035286 0.372693 -0.014683 -0.001677 0.001409 15 H 0.001409 -0.001678 -0.014685 0.372689 -0.035277 -0.009735 16 H 0.000257 0.000407 -0.008862 0.366578 -0.025943 0.005723 7 8 9 10 11 12 1 C 0.366584 -0.056227 0.000435 -0.014692 -0.008853 0.372682 2 C -0.025939 0.380626 -0.001402 -0.001676 0.000406 -0.035295 3 C 0.005721 -0.056240 0.000435 0.001408 0.000256 -0.009752 4 C 0.000257 0.000437 -0.056221 -0.009740 0.005724 0.001413 5 C 0.000407 -0.001403 0.380625 -0.035288 -0.025947 -0.001681 6 C -0.008857 0.000434 -0.056239 0.372694 0.366579 -0.014686 7 H 0.567287 -0.007521 0.000077 0.001113 -0.002164 -0.042046 8 H -0.007521 0.619701 -0.000457 -0.000072 0.000077 0.006189 9 H 0.000077 -0.000457 0.619721 0.006191 -0.007538 -0.000072 10 H 0.001113 -0.000072 0.006191 0.574897 -0.042047 -0.005135 11 H -0.002164 0.000077 -0.007538 -0.042047 0.567328 0.001115 12 H -0.042046 0.006189 -0.000072 -0.005135 0.001115 0.574930 13 H -0.000240 -0.007530 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006191 -0.000072 -0.000226 -0.000011 0.005336 15 H -0.000011 -0.000072 0.006187 0.005324 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007531 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005722 -0.009755 0.001409 0.000257 2 C -0.025943 -0.035286 -0.001678 0.000407 3 C 0.366585 0.372693 -0.014685 -0.008862 4 C -0.008858 -0.014683 0.372689 0.366578 5 C 0.000406 -0.001677 -0.035277 -0.025943 6 C 0.000256 0.001409 -0.009735 0.005723 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007530 0.006191 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006187 -0.007531 10 H -0.000011 -0.000226 0.005324 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005336 -0.000226 -0.000011 13 H 0.567311 -0.042046 0.001114 -0.002167 14 H -0.042046 0.574885 -0.005135 0.001114 15 H 0.001114 -0.005135 0.574879 -0.042044 16 H -0.002167 0.001114 -0.042044 0.567313 Mulliken charges: 1 1 C -0.342701 2 C -0.015722 3 C -0.342719 4 C -0.342704 5 C -0.015789 6 C -0.342697 7 H 0.145388 8 H 0.115790 9 H 0.115784 10 H 0.147313 11 H 0.145368 12 H 0.147293 13 H 0.145380 14 H 0.147317 15 H 0.147315 16 H 0.145384 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050020 2 C 0.100067 3 C -0.050022 4 C -0.050005 5 C 0.099995 6 C -0.050016 APT charges: 1 1 C -0.861368 2 C -0.425095 3 C -0.861270 4 C -0.861386 5 C -0.425117 6 C -0.861459 7 H 0.496331 8 H 0.399899 9 H 0.399947 10 H 0.377844 11 H 0.496172 12 H 0.377619 13 H 0.496194 14 H 0.377752 15 H 0.377829 16 H 0.496108 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012583 2 C -0.025196 3 C 0.012676 4 C 0.012551 5 C -0.025170 6 C 0.012557 Electronic spatial extent (au): = 585.5203 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0002 Z= 0.0567 Tot= 0.0568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6460 YY= -35.5368 ZZ= -35.4736 XY= 0.0050 XZ= 0.0002 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7605 YY= 2.3487 ZZ= 2.4118 XY= 0.0050 XZ= 0.0002 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0014 YYY= 0.0004 ZZZ= 1.1652 XYY= 0.0025 XXY= -0.0027 XXZ= -2.1624 XZZ= -0.0008 YZZ= 0.0011 YYZ= -1.5955 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3418 YYYY= -311.9630 ZZZZ= -93.7810 XXXY= 0.0320 XXXZ= 0.0019 YYYX= 0.0082 YYYZ= -0.0008 ZZZX= -0.0011 ZZZY= 0.0007 XXYY= -115.8524 XXZZ= -75.5325 YYZZ= -68.7183 XXYZ= 0.0016 YYXZ= -0.0009 ZZXY= 0.0042 N-N= 2.288395460155D+02 E-N=-1.000099679996D+03 KE= 2.325264990792D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.735 0.014 133.388 -0.002 0.000 79.724 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002433588 0.002131985 -0.001140663 2 6 -0.009533595 0.000066180 0.002186438 3 6 0.002466913 -0.002210117 -0.001144136 4 6 -0.002439430 -0.002134619 -0.001176188 5 6 0.009520688 -0.000091313 0.002189340 6 6 -0.002439142 0.002215559 -0.001111524 7 1 -0.002841022 0.008250733 -0.003805218 8 1 -0.001067068 0.000016274 -0.010263550 9 1 0.001054193 -0.000015714 -0.010255194 10 1 0.000738818 0.001048372 0.008969255 11 1 0.002858505 0.008255792 -0.003791537 12 1 -0.000751592 0.001047263 0.008966135 13 1 -0.002862739 -0.008232017 -0.003788343 14 1 -0.000748744 -0.001054669 0.008992476 15 1 0.000744322 -0.001035722 0.008959579 16 1 0.002866304 -0.008257989 -0.003786871 ------------------------------------------------------------------- Cartesian Forces: Max 0.010263550 RMS 0.004879570 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013028804 RMS 0.004365664 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03700 0.00247 0.00747 0.00944 0.01301 Eigenvalues --- 0.01492 0.02540 0.02667 0.03227 0.03332 Eigenvalues --- 0.03975 0.04144 0.04425 0.05093 0.05421 Eigenvalues --- 0.05568 0.05581 0.05663 0.05897 0.06185 Eigenvalues --- 0.07162 0.07250 0.08424 0.11016 0.11048 Eigenvalues --- 0.12232 0.13669 0.18814 0.37761 0.38012 Eigenvalues --- 0.38209 0.38333 0.38591 0.38811 0.38873 Eigenvalues --- 0.38878 0.38882 0.39097 0.40974 0.46181 Eigenvalues --- 0.46467 0.55018 Eigenvectors required to have negative eigenvalues: R2 R7 D34 D41 D21 1 0.56594 -0.56587 -0.12125 -0.12123 0.12122 D6 D33 D38 D18 D5 1 0.12110 -0.11910 -0.11908 0.11904 0.11898 RFO step: Lambda0=2.439645708D-13 Lambda=-4.89885607D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02859066 RMS(Int)= 0.00011021 Iteration 2 RMS(Cart)= 0.00010363 RMS(Int)= 0.00003412 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.01293 0.00000 0.02243 0.02243 2.63288 R2 4.04410 0.00645 0.00000 0.08980 0.08980 4.13390 R3 2.02945 0.00943 0.00000 0.02367 0.02367 2.05312 R4 2.02998 0.00903 0.00000 0.02290 0.02290 2.05288 R5 2.61031 0.01301 0.00000 0.02256 0.02256 2.63287 R6 2.03395 0.01030 0.00000 0.02651 0.02651 2.06045 R7 4.04401 0.00646 0.00000 0.08991 0.08991 4.13393 R8 2.02950 0.00941 0.00000 0.02362 0.02362 2.05312 R9 2.02991 0.00906 0.00000 0.02296 0.02296 2.05287 R10 2.61051 0.01291 0.00000 0.02237 0.02237 2.63288 R11 2.02999 0.00903 0.00000 0.02289 0.02289 2.05288 R12 2.02945 0.00943 0.00000 0.02367 0.02367 2.05312 R13 2.61028 0.01303 0.00000 0.02260 0.02260 2.63288 R14 2.03398 0.01029 0.00000 0.02648 0.02648 2.06046 R15 2.02997 0.00904 0.00000 0.02291 0.02291 2.05288 R16 2.02946 0.00943 0.00000 0.02366 0.02366 2.05312 A1 1.80434 0.00059 0.00000 0.00485 0.00478 1.80912 A2 2.08829 -0.00013 0.00000 -0.00012 -0.00021 2.08807 A3 2.07420 -0.00009 0.00000 0.00010 0.00011 2.07430 A4 1.76425 0.00088 0.00000 0.01429 0.01429 1.77854 A5 1.59506 -0.00047 0.00000 -0.00943 -0.00940 1.58566 A6 2.00161 -0.00033 0.00000 -0.00545 -0.00542 1.99620 A7 2.12374 0.00034 0.00000 0.00716 0.00713 2.13087 A8 2.04999 -0.00034 0.00000 -0.00500 -0.00500 2.04499 A9 2.04980 -0.00032 0.00000 -0.00483 -0.00483 2.04497 A10 1.80435 0.00058 0.00000 0.00484 0.00478 1.80913 A11 2.08819 -0.00012 0.00000 -0.00007 -0.00017 2.08802 A12 2.07431 -0.00009 0.00000 0.00005 0.00005 2.07436 A13 1.76403 0.00089 0.00000 0.01453 0.01452 1.77855 A14 1.59514 -0.00047 0.00000 -0.00953 -0.00951 1.58563 A15 2.00168 -0.00033 0.00000 -0.00551 -0.00548 1.99620 A16 1.80440 0.00058 0.00000 0.00478 0.00471 1.80912 A17 1.59521 -0.00047 0.00000 -0.00956 -0.00954 1.58568 A18 1.76382 0.00090 0.00000 0.01466 0.01466 1.77848 A19 2.07456 -0.00010 0.00000 -0.00014 -0.00013 2.07443 A20 2.08799 -0.00012 0.00000 0.00007 -0.00002 2.08797 A21 2.00168 -0.00033 0.00000 -0.00550 -0.00547 1.99621 A22 2.12396 0.00035 0.00000 0.00707 0.00705 2.13100 A23 2.04984 -0.00034 0.00000 -0.00493 -0.00493 2.04491 A24 2.04970 -0.00032 0.00000 -0.00479 -0.00479 2.04490 A25 1.80439 0.00058 0.00000 0.00481 0.00474 1.80913 A26 1.59513 -0.00047 0.00000 -0.00953 -0.00950 1.58562 A27 1.76429 0.00088 0.00000 0.01434 0.01434 1.77863 A28 2.07447 -0.00009 0.00000 -0.00003 -0.00002 2.07444 A29 2.08794 -0.00011 0.00000 0.00008 -0.00001 2.08793 A30 2.00164 -0.00033 0.00000 -0.00549 -0.00546 1.99618 D1 1.13061 -0.00142 0.00000 -0.01421 -0.01422 1.11638 D2 -1.63736 -0.00040 0.00000 -0.00505 -0.00505 -1.64241 D3 3.07268 0.00004 0.00000 0.00694 0.00693 3.07960 D4 0.30471 0.00106 0.00000 0.01611 0.01610 0.32081 D5 -0.60035 -0.00118 0.00000 -0.00593 -0.00593 -0.60628 D6 2.91486 -0.00016 0.00000 0.00324 0.00325 2.91811 D7 -0.00055 -0.00001 0.00000 0.00018 0.00018 -0.00037 D8 -2.09732 0.00013 0.00000 0.00217 0.00219 -2.09513 D9 2.17006 0.00047 0.00000 0.00825 0.00833 2.17838 D10 -2.17151 -0.00047 0.00000 -0.00766 -0.00774 -2.17924 D11 2.01491 -0.00034 0.00000 -0.00568 -0.00573 2.00918 D12 -0.00090 0.00001 0.00000 0.00041 0.00041 -0.00049 D13 2.09591 -0.00014 0.00000 -0.00163 -0.00165 2.09426 D14 -0.00086 0.00000 0.00000 0.00035 0.00035 -0.00050 D15 -2.01667 0.00034 0.00000 0.00644 0.00649 -2.01017 D16 -1.13022 0.00140 0.00000 0.01409 0.01410 -1.11612 D17 -3.07198 -0.00005 0.00000 -0.00737 -0.00735 -3.07933 D18 0.60088 0.00117 0.00000 0.00566 0.00566 0.60654 D19 1.63779 0.00038 0.00000 0.00488 0.00489 1.64267 D20 -0.30397 -0.00108 0.00000 -0.01658 -0.01657 -0.32053 D21 -2.91430 0.00014 0.00000 -0.00354 -0.00355 -2.91785 D22 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D23 2.09673 -0.00014 0.00000 -0.00211 -0.00213 2.09460 D24 -2.17064 -0.00048 0.00000 -0.00817 -0.00825 -2.17889 D25 2.17059 0.00047 0.00000 0.00799 0.00807 2.17866 D26 -2.01570 0.00033 0.00000 0.00588 0.00593 -2.00976 D27 0.00012 0.00000 0.00000 -0.00019 -0.00019 -0.00007 D28 -2.09677 0.00013 0.00000 0.00190 0.00192 -2.09484 D29 0.00013 -0.00001 0.00000 -0.00021 -0.00021 -0.00008 D30 2.01594 -0.00034 0.00000 -0.00627 -0.00633 2.00961 D31 1.13021 -0.00141 0.00000 -0.01400 -0.01401 1.11621 D32 -1.63764 -0.00040 0.00000 -0.00489 -0.00489 -1.64254 D33 -0.60109 -0.00117 0.00000 -0.00544 -0.00544 -0.60653 D34 2.91424 -0.00015 0.00000 0.00366 0.00368 2.91792 D35 3.07165 0.00006 0.00000 0.00766 0.00764 3.07929 D36 0.30379 0.00108 0.00000 0.01676 0.01675 0.32054 D37 -1.12981 0.00140 0.00000 0.01385 0.01386 -1.11595 D38 0.60134 0.00116 0.00000 0.00539 0.00539 0.60673 D39 -3.07179 -0.00005 0.00000 -0.00743 -0.00741 -3.07920 D40 1.63807 0.00038 0.00000 0.00472 0.00472 1.64280 D41 -2.91396 0.00014 0.00000 -0.00374 -0.00375 -2.91771 D42 -0.30391 -0.00107 0.00000 -0.01656 -0.01655 -0.32046 Item Value Threshold Converged? Maximum Force 0.013029 0.000450 NO RMS Force 0.004366 0.000300 NO Maximum Displacement 0.078978 0.001800 NO RMS Displacement 0.028598 0.001200 NO Predicted change in Energy=-2.518771D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092961 1.219778 0.177004 2 6 0 -1.422694 0.000971 -0.412027 3 6 0 -1.094628 -1.218421 0.176717 4 6 0 1.092951 -1.219846 0.176944 5 6 0 1.422715 -0.000975 -0.411938 6 6 0 1.094606 1.218448 0.176726 7 1 0 -1.316552 2.146394 -0.344332 8 1 0 -1.607814 0.001215 -1.486543 9 1 0 1.607912 -0.001194 -1.486444 10 1 0 1.110900 1.298945 1.259952 11 1 0 1.319281 2.144521 -0.345113 12 1 0 -1.108917 1.299749 1.260276 13 1 0 -1.319278 -2.144575 -0.344990 14 1 0 -1.110909 -1.298747 1.259954 15 1 0 1.108952 -1.300107 1.260192 16 1 0 1.316422 -2.146341 -0.344661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393260 0.000000 3 C 2.438199 1.393256 0.000000 4 C 3.275664 2.857578 2.187580 0.000000 5 C 2.857571 2.845410 2.857570 1.393260 0.000000 6 C 2.187567 2.857566 3.275832 2.438295 1.393260 7 H 1.086463 2.149113 3.412143 4.172410 3.481285 8 H 2.125408 1.090346 2.125395 3.398869 3.215414 9 H 3.398903 3.215424 3.398745 2.125361 1.090349 10 H 2.456837 3.301417 3.517795 2.741814 2.140616 11 H 2.635653 3.481051 4.172367 3.412146 2.149027 12 H 1.086337 2.140532 2.741438 3.517128 3.301112 13 H 3.412120 2.149082 1.086466 2.635599 3.481096 14 H 2.741545 2.140560 1.086332 2.456855 3.301316 15 H 3.517319 3.301265 2.456900 1.086336 2.140611 16 H 4.172291 3.481127 2.635533 1.086464 2.149052 6 7 8 9 10 6 C 0.000000 7 H 2.635577 0.000000 8 H 3.398705 2.447707 0.000000 9 H 2.125358 3.803819 3.215727 0.000000 10 H 1.086335 3.030581 4.076610 3.078974 0.000000 11 H 1.086465 2.635834 3.803224 2.447456 1.826104 12 H 2.456868 1.826112 3.078977 4.076528 2.219817 13 H 4.172403 4.290969 2.447613 3.803345 4.509926 14 H 3.517663 3.805918 3.078970 4.076559 3.418251 15 H 2.741756 4.509538 4.076617 3.078985 2.599053 16 H 3.412162 5.035884 3.803557 2.447507 3.806182 11 12 13 14 15 11 H 0.000000 12 H 3.031016 0.000000 13 H 5.035706 3.805850 0.000000 14 H 4.509785 2.598497 1.826112 0.000000 15 H 3.806141 3.417337 3.030847 2.219861 0.000000 16 H 4.290864 4.509282 2.635700 3.030699 1.826119 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 1.093535 -1.219271 0.177246 2 6 0 1.422693 -0.000308 -0.411785 3 6 0 1.094052 1.218928 0.176960 4 6 0 -1.093528 1.219321 0.177186 5 6 0 -1.422717 0.000294 -0.411696 6 6 0 -1.094033 -1.218973 0.176969 7 1 0 1.317563 -2.145781 -0.344090 8 1 0 1.607813 -0.000465 -1.486300 9 1 0 -1.607914 0.000427 -1.486202 10 1 0 -1.110288 -1.299478 1.260195 11 1 0 -1.318271 -2.145153 -0.344870 12 1 0 1.109528 -1.299234 1.260518 13 1 0 1.318264 2.145188 -0.344748 14 1 0 1.110295 1.299262 1.260196 15 1 0 -1.109567 1.299575 1.260435 16 1 0 -1.317436 2.145711 -0.344418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4485279 3.6076477 2.2983709 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 225.6833255591 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.96D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{boatsecondopt_6}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000008 -0.000235 Ang= 0.03 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) = -234.543058835 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0101 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 -0.000322000 0.000026805 -0.000234703 2 6 -0.000823643 0.000004211 0.000418906 3 6 -0.000319780 -0.000031457 -0.000238206 4 6 0.000323328 -0.000026993 -0.000240750 5 6 0.000822169 -0.000006796 0.000413034 6 6 0.000323386 0.000031685 -0.000234022 7 1 -0.000245372 0.000379331 -0.000114157 8 1 0.000022973 0.000001320 -0.000527573 9 1 -0.000027035 -0.000000696 -0.000527360 10 1 0.000020052 0.000056819 0.000402541 11 1 0.000248323 0.000382081 -0.000107848 12 1 -0.000024220 0.000062747 0.000401817 13 1 -0.000248984 -0.000378838 -0.000110198 14 1 -0.000021474 -0.000060933 0.000403960 15 1 0.000021266 -0.000057711 0.000402091 16 1 0.000251011 -0.000381575 -0.000107534 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823643 RMS 0.000304137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000992480 RMS 0.000249363 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03700 0.00247 0.00747 0.00936 0.01301 Eigenvalues --- 0.01494 0.02540 0.02667 0.03229 0.03332 Eigenvalues --- 0.03975 0.04144 0.04424 0.05093 0.05420 Eigenvalues --- 0.05563 0.05568 0.05663 0.05893 0.06185 Eigenvalues --- 0.07068 0.07250 0.08249 0.11016 0.11047 Eigenvalues --- 0.12232 0.13668 0.18771 0.37761 0.37877 Eigenvalues --- 0.38209 0.38333 0.38591 0.38811 0.38829 Eigenvalues --- 0.38877 0.38882 0.38892 0.40974 0.46176 Eigenvalues --- 0.46464 0.54727 Eigenvectors required to have negative eigenvalues: R2 R7 D34 D41 D21 1 0.56699 -0.56699 -0.12130 -0.12128 0.12128 D6 D33 D38 D18 D5 1 0.12116 -0.11918 -0.11918 0.11914 0.11908 RFO step: Lambda0=3.816235522D-11 Lambda=-5.74853983D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00526142 RMS(Int)= 0.00000803 Iteration 2 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63288 0.00053 0.00000 0.00016 0.00016 2.63304 R2 4.13390 0.00099 0.00000 0.02907 0.02907 4.16297 R3 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R4 2.05288 0.00041 0.00000 0.00103 0.00103 2.05391 R5 2.63287 0.00053 0.00000 0.00017 0.00017 2.63304 R6 2.06045 0.00052 0.00000 0.00151 0.00151 2.06197 R7 4.13393 0.00099 0.00000 0.02905 0.02905 4.16298 R8 2.05312 0.00043 0.00000 0.00105 0.00105 2.05418 R9 2.05287 0.00041 0.00000 0.00104 0.00104 2.05391 R10 2.63288 0.00052 0.00000 0.00016 0.00016 2.63304 R11 2.05288 0.00041 0.00000 0.00103 0.00103 2.05391 R12 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 R13 2.63288 0.00053 0.00000 0.00017 0.00017 2.63305 R14 2.06046 0.00052 0.00000 0.00150 0.00150 2.06197 R15 2.05288 0.00041 0.00000 0.00103 0.00103 2.05391 R16 2.05312 0.00043 0.00000 0.00105 0.00105 2.05418 A1 1.80912 0.00009 0.00000 -0.00224 -0.00223 1.80689 A2 2.08807 -0.00003 0.00000 0.00130 0.00129 2.08936 A3 2.07430 -0.00001 0.00000 0.00132 0.00131 2.07561 A4 1.77854 0.00013 0.00000 0.00079 0.00079 1.77933 A5 1.58566 -0.00010 0.00000 -0.00491 -0.00491 1.58075 A6 1.99620 -0.00003 0.00000 0.00062 0.00061 1.99681 A7 2.13087 0.00000 0.00000 0.00275 0.00274 2.13361 A8 2.04499 -0.00002 0.00000 -0.00048 -0.00049 2.04450 A9 2.04497 -0.00002 0.00000 -0.00047 -0.00047 2.04450 A10 1.80913 0.00009 0.00000 -0.00224 -0.00224 1.80689 A11 2.08802 -0.00003 0.00000 0.00134 0.00134 2.08936 A12 2.07436 -0.00001 0.00000 0.00127 0.00126 2.07562 A13 1.77855 0.00013 0.00000 0.00079 0.00079 1.77934 A14 1.58563 -0.00010 0.00000 -0.00489 -0.00489 1.58075 A15 1.99620 -0.00003 0.00000 0.00061 0.00061 1.99681 A16 1.80912 0.00009 0.00000 -0.00223 -0.00222 1.80689 A17 1.58568 -0.00010 0.00000 -0.00493 -0.00493 1.58075 A18 1.77848 0.00013 0.00000 0.00084 0.00084 1.77932 A19 2.07443 -0.00001 0.00000 0.00120 0.00119 2.07562 A20 2.08797 -0.00003 0.00000 0.00140 0.00139 2.08936 A21 1.99621 -0.00003 0.00000 0.00061 0.00060 1.99681 A22 2.13100 0.00000 0.00000 0.00262 0.00261 2.13362 A23 2.04491 -0.00002 0.00000 -0.00041 -0.00041 2.04449 A24 2.04490 -0.00002 0.00000 -0.00040 -0.00041 2.04450 A25 1.80913 0.00009 0.00000 -0.00224 -0.00224 1.80689 A26 1.58562 -0.00010 0.00000 -0.00488 -0.00488 1.58075 A27 1.77863 0.00013 0.00000 0.00072 0.00072 1.77935 A28 2.07444 -0.00001 0.00000 0.00119 0.00118 2.07562 A29 2.08793 -0.00003 0.00000 0.00143 0.00143 2.08936 A30 1.99618 -0.00003 0.00000 0.00063 0.00063 1.99681 D1 1.11638 -0.00018 0.00000 0.00302 0.00302 1.11940 D2 -1.64241 -0.00006 0.00000 -0.00213 -0.00213 -1.64454 D3 3.07960 0.00003 0.00000 0.00306 0.00306 3.08266 D4 0.32081 0.00015 0.00000 -0.00209 -0.00209 0.31871 D5 -0.60628 -0.00012 0.00000 0.00974 0.00975 -0.59654 D6 2.91811 0.00001 0.00000 0.00459 0.00459 2.92270 D7 -0.00037 0.00000 0.00000 0.00033 0.00033 -0.00004 D8 -2.09513 0.00003 0.00000 0.00085 0.00084 -2.09429 D9 2.17838 0.00006 0.00000 0.00129 0.00128 2.17967 D10 -2.17924 -0.00006 0.00000 -0.00052 -0.00051 -2.17976 D11 2.00918 -0.00003 0.00000 0.00001 0.00000 2.00918 D12 -0.00049 0.00000 0.00000 0.00044 0.00044 -0.00005 D13 2.09426 -0.00002 0.00000 -0.00007 -0.00006 2.09420 D14 -0.00050 0.00000 0.00000 0.00046 0.00046 -0.00005 D15 -2.01017 0.00004 0.00000 0.00090 0.00090 -2.00928 D16 -1.11612 0.00018 0.00000 -0.00325 -0.00325 -1.11937 D17 -3.07933 -0.00003 0.00000 -0.00330 -0.00330 -3.08263 D18 0.60654 0.00012 0.00000 -0.00997 -0.00997 0.59657 D19 1.64267 0.00006 0.00000 0.00190 0.00190 1.64458 D20 -0.32053 -0.00015 0.00000 0.00185 0.00185 -0.31869 D21 -2.91785 -0.00001 0.00000 -0.00482 -0.00482 -2.92267 D22 -0.00017 0.00000 0.00000 0.00013 0.00013 -0.00003 D23 2.09460 -0.00003 0.00000 -0.00039 -0.00038 2.09422 D24 -2.17889 -0.00006 0.00000 -0.00085 -0.00084 -2.17974 D25 2.17866 0.00006 0.00000 0.00103 0.00102 2.17968 D26 -2.00976 0.00004 0.00000 0.00050 0.00051 -2.00926 D27 -0.00007 0.00000 0.00000 0.00004 0.00004 -0.00003 D28 -2.09484 0.00003 0.00000 0.00058 0.00057 -2.09428 D29 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D30 2.00961 -0.00004 0.00000 -0.00041 -0.00041 2.00920 D31 1.11621 -0.00018 0.00000 0.00319 0.00319 1.11939 D32 -1.64254 -0.00006 0.00000 -0.00200 -0.00200 -1.64454 D33 -0.60653 -0.00012 0.00000 0.00997 0.00997 -0.59655 D34 2.91792 0.00001 0.00000 0.00478 0.00478 2.92270 D35 3.07929 0.00003 0.00000 0.00335 0.00335 3.08263 D36 0.32054 0.00015 0.00000 -0.00184 -0.00185 0.31870 D37 -1.11595 0.00018 0.00000 -0.00341 -0.00341 -1.11936 D38 0.60673 0.00011 0.00000 -0.01015 -0.01015 0.59658 D39 -3.07920 -0.00003 0.00000 -0.00342 -0.00342 -3.08263 D40 1.64280 0.00006 0.00000 0.00178 0.00178 1.64458 D41 -2.91771 -0.00001 0.00000 -0.00496 -0.00496 -2.92267 D42 -0.32046 -0.00015 0.00000 0.00177 0.00177 -0.31869 Item Value Threshold Converged? Maximum Force 0.000992 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.016398 0.001800 NO RMS Displacement 0.005264 0.001200 NO Predicted change in Energy=-2.881355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100659 1.220815 0.176721 2 6 0 -1.427395 0.000952 -0.412000 3 6 0 -1.102291 -1.219387 0.176639 4 6 0 1.100661 -1.220846 0.176651 5 6 0 1.427388 -0.000958 -0.412022 6 6 0 1.102291 1.219361 0.176665 7 1 0 -1.325106 2.147905 -0.344572 8 1 0 -1.613409 0.001114 -1.487172 9 1 0 1.613382 -0.001077 -1.487198 10 1 0 1.113185 1.299614 1.260523 11 1 0 1.327949 2.146128 -0.344680 12 1 0 -1.111397 1.301031 1.260585 13 1 0 -1.327955 -2.146138 -0.344732 14 1 0 -1.113164 -1.299674 1.260495 15 1 0 1.111421 -1.301117 1.260509 16 1 0 1.325084 -2.147912 -0.344696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393346 0.000000 3 C 2.440203 1.393347 0.000000 4 C 3.287479 2.868862 2.202952 0.000000 5 C 2.868863 2.854784 2.868862 1.393346 0.000000 6 C 2.202950 2.868860 3.287503 2.440208 1.393348 7 H 1.087023 2.150446 3.414669 4.183838 3.492619 8 H 2.125824 1.091145 2.125825 3.409937 3.225276 9 H 3.409937 3.225273 3.409914 2.125821 1.091146 10 H 2.466160 3.307326 3.525409 2.743657 2.141873 11 H 2.650699 3.492597 4.183842 3.414669 2.150443 12 H 1.086881 2.141868 2.743634 3.525333 3.307298 13 H 3.414667 2.150444 1.087023 2.650695 3.492598 14 H 2.743645 2.141870 1.086880 2.466161 3.307322 15 H 3.525342 3.307304 2.466167 1.086880 2.141870 16 H 4.183829 3.492605 2.650679 1.087023 2.150444 6 7 8 9 10 6 C 0.000000 7 H 2.650686 0.000000 8 H 3.409913 2.448952 0.000000 9 H 2.125823 3.815552 3.226793 0.000000 10 H 1.086880 3.039933 4.082922 3.080904 0.000000 11 H 1.087023 2.653056 3.815490 2.448941 1.827400 12 H 2.466164 1.827401 3.080904 4.082918 2.224583 13 H 4.183842 4.294044 2.448948 3.815492 4.517657 14 H 3.525403 3.808800 3.080905 4.082919 3.422415 15 H 2.743650 4.517600 4.082923 3.080903 2.600732 16 H 3.414672 5.047529 3.815535 2.448944 3.808814 11 12 13 14 15 11 H 0.000000 12 H 3.039980 0.000000 13 H 5.047512 3.808795 0.000000 14 H 4.517652 2.600706 1.827400 0.000000 15 H 3.808808 3.422294 3.039970 2.224585 0.000000 16 H 4.294041 4.517585 2.653040 3.039934 1.827402 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 1.101440 -1.220121 0.177048 2 6 0 1.427395 -0.000049 -0.411673 3 6 0 1.101509 1.220082 0.176965 4 6 0 -1.101443 1.220130 0.176977 5 6 0 -1.427390 0.000033 -0.411695 6 6 0 -1.101510 -1.220078 0.176991 7 1 0 1.326481 -2.147067 -0.344245 8 1 0 1.613409 -0.000092 -1.486846 9 1 0 -1.613384 0.000033 -1.486872 10 1 0 -1.112354 -1.300338 1.260850 11 1 0 -1.326576 -2.146989 -0.344354 12 1 0 1.112229 -1.300330 1.260911 13 1 0 1.326580 2.146977 -0.344406 14 1 0 1.112330 1.300376 1.260822 15 1 0 -1.112255 1.300394 1.260836 16 1 0 -1.326461 2.147052 -0.344370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423681 3.5748366 2.2834998 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 225.2325904832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{boatsecondopt_6}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000005 -0.000084 Ang= 0.01 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) = -234.543091931 A.U. after 9 cycles NFock= 9 Conv=0.11D-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 -0.000089861 -0.000008208 -0.000012775 2 6 -0.000128936 -0.000000408 0.000015879 3 6 -0.000090306 0.000009227 -0.000012902 4 6 0.000090092 0.000008306 -0.000012992 5 6 0.000128281 0.000000607 0.000014919 6 6 0.000090567 -0.000009590 -0.000012696 7 1 -0.000026751 -0.000019878 0.000012522 8 1 0.000007113 -0.000000072 0.000010259 9 1 -0.000007147 0.000000073 0.000010428 10 1 0.000013135 -0.000002391 -0.000012714 11 1 0.000026768 -0.000019833 0.000012803 12 1 -0.000013580 -0.000002162 -0.000012854 13 1 -0.000026947 0.000019883 0.000012695 14 1 -0.000013201 0.000002301 -0.000012838 15 1 0.000013372 0.000002201 -0.000012687 16 1 0.000027403 0.000019944 0.000012953 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128936 RMS 0.000039242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191481 RMS 0.000033551 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03700 0.00248 0.00747 0.00880 0.01301 Eigenvalues --- 0.01497 0.02540 0.02667 0.03221 0.03332 Eigenvalues --- 0.03975 0.04144 0.04424 0.05093 0.05420 Eigenvalues --- 0.05502 0.05568 0.05663 0.05890 0.06185 Eigenvalues --- 0.06855 0.07250 0.08018 0.11016 0.11047 Eigenvalues --- 0.12232 0.13668 0.18683 0.37761 0.37882 Eigenvalues --- 0.38209 0.38333 0.38591 0.38811 0.38835 Eigenvalues --- 0.38877 0.38882 0.38894 0.40974 0.46175 Eigenvalues --- 0.46464 0.54730 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D21 D41 1 -0.56702 0.56694 -0.12151 0.12149 -0.12147 D6 D33 D18 D38 D5 1 0.12136 -0.11944 0.11940 -0.11940 0.11931 RFO step: Lambda0=1.285655610D-12 Lambda=-2.19316618D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00123298 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R2 4.16297 0.00019 0.00000 0.00696 0.00696 4.16993 R3 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R4 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R5 2.63304 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R6 2.06197 -0.00001 0.00000 -0.00001 -0.00001 2.06195 R7 4.16298 0.00019 0.00000 0.00696 0.00696 4.16993 R8 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R9 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R10 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R11 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R12 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R13 2.63305 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R14 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R16 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 A1 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A2 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A3 2.07561 -0.00001 0.00000 0.00027 0.00027 2.07588 A4 1.77933 0.00002 0.00000 0.00010 0.00010 1.77943 A5 1.58075 -0.00001 0.00000 -0.00108 -0.00108 1.57967 A6 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A7 2.13361 -0.00005 0.00000 0.00041 0.00041 2.13402 A8 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A9 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A10 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A11 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A12 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A13 1.77934 0.00002 0.00000 0.00009 0.00009 1.77943 A14 1.58075 -0.00001 0.00000 -0.00108 -0.00108 1.57967 A15 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A16 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A17 1.58075 -0.00001 0.00000 -0.00109 -0.00109 1.57967 A18 1.77932 0.00002 0.00000 0.00011 0.00011 1.77943 A19 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A20 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08959 A21 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A22 2.13362 -0.00005 0.00000 0.00040 0.00040 2.13402 A23 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A24 2.04450 0.00002 0.00000 0.00009 0.00009 2.04458 A25 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A26 1.58075 -0.00001 0.00000 -0.00108 -0.00108 1.57967 A27 1.77935 0.00002 0.00000 0.00008 0.00008 1.77943 A28 2.07562 -0.00001 0.00000 0.00026 0.00026 2.07588 A29 2.08936 -0.00001 0.00000 0.00023 0.00023 2.08959 A30 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 D1 1.11940 -0.00003 0.00000 0.00092 0.00092 1.12033 D2 -1.64454 -0.00001 0.00000 -0.00079 -0.00079 -1.64533 D3 3.08266 0.00001 0.00000 0.00076 0.00076 3.08341 D4 0.31871 0.00003 0.00000 -0.00096 -0.00096 0.31776 D5 -0.59654 -0.00003 0.00000 0.00245 0.00245 -0.59408 D6 2.92270 -0.00001 0.00000 0.00074 0.00074 2.92344 D7 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00000 D8 -2.09429 0.00001 0.00000 0.00017 0.00017 -2.09412 D9 2.17967 0.00000 0.00000 0.00010 0.00010 2.17977 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00918 0.00000 0.00000 0.00011 0.00011 2.00930 D12 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00001 D13 2.09420 -0.00001 0.00000 -0.00007 -0.00007 2.09413 D14 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00001 D15 -2.00928 0.00000 0.00000 -0.00001 -0.00001 -2.00929 D16 -1.11937 0.00003 0.00000 -0.00096 -0.00096 -1.12033 D17 -3.08263 -0.00001 0.00000 -0.00079 -0.00079 -3.08342 D18 0.59657 0.00003 0.00000 -0.00249 -0.00249 0.59408 D19 1.64458 0.00001 0.00000 0.00075 0.00075 1.64533 D20 -0.31869 -0.00003 0.00000 0.00093 0.00093 -0.31776 D21 -2.92267 0.00001 0.00000 -0.00077 -0.00077 -2.92345 D22 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D23 2.09422 -0.00001 0.00000 -0.00009 -0.00009 2.09413 D24 -2.17974 0.00000 0.00000 -0.00003 -0.00003 -2.17976 D25 2.17968 0.00000 0.00000 0.00009 0.00009 2.17977 D26 -2.00926 0.00000 0.00000 -0.00003 -0.00003 -2.00929 D27 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D28 -2.09428 0.00001 0.00000 0.00015 0.00015 -2.09413 D29 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D30 2.00920 0.00000 0.00000 0.00009 0.00009 2.00929 D31 1.11939 -0.00003 0.00000 0.00094 0.00094 1.12033 D32 -1.64454 -0.00001 0.00000 -0.00079 -0.00079 -1.64533 D33 -0.59655 -0.00003 0.00000 0.00247 0.00247 -0.59408 D34 2.92270 -0.00001 0.00000 0.00075 0.00075 2.92344 D35 3.08263 0.00001 0.00000 0.00079 0.00079 3.08342 D36 0.31870 0.00003 0.00000 -0.00094 -0.00094 0.31776 D37 -1.11936 0.00003 0.00000 -0.00098 -0.00098 -1.12033 D38 0.59658 0.00003 0.00000 -0.00250 -0.00250 0.59408 D39 -3.08263 -0.00001 0.00000 -0.00079 -0.00079 -3.08342 D40 1.64458 0.00001 0.00000 0.00075 0.00075 1.64533 D41 -2.92267 0.00001 0.00000 -0.00078 -0.00078 -2.92345 D42 -0.31869 -0.00003 0.00000 0.00093 0.00093 -0.31776 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003662 0.001800 NO RMS Displacement 0.001233 0.001200 NO Predicted change in Energy=-1.096582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102503 1.220860 0.176685 2 6 0 -1.428462 0.000950 -0.412101 3 6 0 -1.104129 -1.219416 0.176638 4 6 0 1.102504 -1.220888 0.176613 5 6 0 1.428450 -0.000955 -0.412131 6 6 0 1.104131 1.219386 0.176665 7 1 0 -1.327028 2.147943 -0.344516 8 1 0 -1.614957 0.001095 -1.487182 9 1 0 1.614923 -0.001057 -1.487216 10 1 0 1.113833 1.299434 1.260522 11 1 0 1.329884 2.146172 -0.344534 12 1 0 -1.112079 1.300926 1.260541 13 1 0 -1.329893 -2.146180 -0.344596 14 1 0 -1.113811 -1.299510 1.260491 15 1 0 1.112102 -1.300995 1.260466 16 1 0 1.327019 -2.147951 -0.344627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290013 2.871455 2.206633 0.000000 5 C 2.871456 2.856913 2.871456 1.393233 0.000000 6 C 2.206634 2.871455 3.290011 2.440275 1.393233 7 H 1.086989 2.150450 3.414732 4.186074 3.494996 8 H 2.125768 1.091137 2.125768 3.412631 3.227703 9 H 3.412631 3.227703 3.412632 2.125768 1.091137 10 H 2.468405 3.308624 3.526864 2.743539 2.141907 11 H 2.654124 3.494998 4.186075 3.414731 2.150451 12 H 1.086852 2.141907 2.743544 3.526871 3.308628 13 H 3.414732 2.150450 1.086989 2.654125 3.494998 14 H 2.743543 2.141907 1.086852 2.468405 3.308626 15 H 3.526869 3.308626 2.468404 1.086852 2.141907 16 H 4.186076 3.494997 2.654125 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654125 0.000000 8 H 3.412632 2.448989 0.000000 9 H 2.125769 3.818251 3.229881 0.000000 10 H 1.086852 3.042025 4.084343 3.080979 0.000000 11 H 1.086989 2.656913 3.818257 2.448992 1.827525 12 H 2.468404 1.827525 3.080979 4.084345 2.225913 13 H 4.186074 4.294123 2.448990 3.818256 4.518900 14 H 3.526866 3.808733 3.080979 4.084344 3.422997 15 H 2.743540 4.518904 4.084343 3.080979 2.600430 16 H 3.414731 5.049621 3.818253 2.448991 3.808729 11 12 13 14 15 11 H 0.000000 12 H 3.042021 0.000000 13 H 5.049623 3.808733 0.000000 14 H 4.518902 2.600437 1.827525 0.000000 15 H 3.808729 3.423007 3.042023 2.225913 0.000000 16 H 4.294124 4.518907 2.656913 3.042024 1.827525 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 1.103318 -1.220133 0.177042 2 6 0 1.428461 -0.000005 -0.411744 3 6 0 1.103312 1.220144 0.176996 4 6 0 -1.103321 1.220139 0.176971 5 6 0 -1.428452 -0.000011 -0.411774 6 6 0 -1.103316 -1.220136 0.177023 7 1 0 1.328463 -2.147066 -0.344159 8 1 0 1.614956 -0.000025 -1.486825 9 1 0 -1.614925 -0.000035 -1.486859 10 1 0 -1.112965 -1.300190 1.260879 11 1 0 -1.328449 -2.147072 -0.344177 12 1 0 1.112948 -1.300193 1.260898 13 1 0 1.328456 2.147058 -0.344239 14 1 0 1.112940 1.300244 1.260849 15 1 0 -1.112973 1.300240 1.260824 16 1 0 -1.328457 2.147052 -0.344270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421882 3.5671217 2.2803284 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 225.1458858381 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.98D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jd2613\yr 3\autumn term\comp\day 3\{boatsecondopt_6}.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000014 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) = -234.543093071 A.U. after 7 cycles NFock= 7 Conv=0.59D-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 -0.000004291 0.000000991 0.000002189 2 6 -0.000007222 -0.000000192 -0.000007514 3 6 -0.000004381 -0.000000806 0.000002210 4 6 0.000004241 -0.000001151 0.000002225 5 6 0.000007326 0.000000131 -0.000007392 6 6 0.000004315 0.000000940 0.000002122 7 1 0.000000124 -0.000005966 0.000002920 8 1 0.000001550 -0.000000007 0.000008558 9 1 -0.000001528 0.000000021 0.000008536 10 1 0.000001489 -0.000000540 -0.000005601 11 1 -0.000000186 -0.000005968 0.000002850 12 1 -0.000001442 -0.000000583 -0.000005582 13 1 0.000000171 0.000005985 0.000002883 14 1 -0.000001469 0.000000578 -0.000005663 15 1 0.000001471 0.000000554 -0.000005620 16 1 -0.000000168 0.000006012 0.000002880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008558 RMS 0.000004025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008698 RMS 0.000002982 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03700 0.00248 0.00747 0.00885 0.01301 Eigenvalues --- 0.01496 0.02540 0.02667 0.03221 0.03332 Eigenvalues --- 0.03975 0.04144 0.04424 0.05093 0.05420 Eigenvalues --- 0.05506 0.05568 0.05663 0.05891 0.06185 Eigenvalues --- 0.06882 0.07250 0.08036 0.11016 0.11047 Eigenvalues --- 0.12232 0.13668 0.18689 0.37761 0.37872 Eigenvalues --- 0.38209 0.38333 0.38591 0.38811 0.38818 Eigenvalues --- 0.38877 0.38882 0.38887 0.40974 0.46174 Eigenvalues --- 0.46464 0.54708 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D21 D41 1 -0.56700 0.56693 -0.12155 0.12154 -0.12151 D6 D33 D18 D38 D5 1 0.12140 -0.11950 0.11946 -0.11944 0.11936 RFO step: Lambda0=1.283695372D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 0.00000 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13402 0.00000 0.00000 0.00000 0.00000 2.13401 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08341 0.00000 0.00000 0.00003 0.00003 3.08345 D4 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D5 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59398 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09412 0.00000 0.00000 0.00000 0.00000 -2.09412 D9 2.17977 0.00000 0.00000 -0.00001 -0.00001 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00930 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D18 0.59408 0.00000 0.00000 -0.00010 -0.00010 0.59398 D19 1.64533 0.00000 0.00000 0.00002 0.00002 1.64535 D20 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 D21 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D24 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D25 2.17977 0.00000 0.00000 0.00000 0.00000 2.17976 D26 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09412 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D31 1.12033 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64533 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59408 0.00000 0.00000 0.00010 0.00010 -0.59398 D34 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D35 3.08342 0.00000 0.00000 0.00003 0.00003 3.08345 D36 0.31776 0.00000 0.00000 -0.00004 -0.00004 0.31772 D37 -1.12033 0.00000 0.00000 -0.00005 -0.00005 -1.12038 D38 0.59408 0.00000 0.00000 -0.00009 -0.00009 0.59398 D39 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64533 0.00000 0.00000 0.00003 0.00003 1.64535 D41 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31776 0.00000 0.00000 0.00004 0.00004 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000146 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-2.638485D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4956 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5082 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2702 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1458 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1458 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7244 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9392 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9538 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5082 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4956 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5082 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9538 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9392 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7244 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2701 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1459 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1459 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4956 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5082 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9537 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9391 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7244 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1901 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2705 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6666 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.206 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0385 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.501 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0002 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9845 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8916 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.891 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1243 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0003 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.985 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0003 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1236 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1903 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6668 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0383 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2703 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2062 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5011 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9848 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8913 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8914 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1239 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9847 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.124 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1903 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2704 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0383 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.501 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6668 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2061 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1904 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0382 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6669 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2703 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5012 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102503 1.220860 0.176685 2 6 0 -1.428462 0.000950 -0.412101 3 6 0 -1.104129 -1.219416 0.176638 4 6 0 1.102504 -1.220888 0.176613 5 6 0 1.428450 -0.000955 -0.412131 6 6 0 1.104131 1.219386 0.176665 7 1 0 -1.327028 2.147943 -0.344516 8 1 0 -1.614957 0.001095 -1.487182 9 1 0 1.614923 -0.001057 -1.487216 10 1 0 1.113833 1.299434 1.260522 11 1 0 1.329884 2.146172 -0.344534 12 1 0 -1.112079 1.300926 1.260541 13 1 0 -1.329893 -2.146180 -0.344596 14 1 0 -1.113811 -1.299510 1.260491 15 1 0 1.112102 -1.300995 1.260466 16 1 0 1.327019 -2.147951 -0.344627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393233 0.000000 3 C 2.440276 1.393233 0.000000 4 C 3.290013 2.871455 2.206633 0.000000 5 C 2.871456 2.856913 2.871456 1.393233 0.000000 6 C 2.206634 2.871455 3.290011 2.440275 1.393233 7 H 1.086989 2.150450 3.414732 4.186074 3.494996 8 H 2.125768 1.091137 2.125768 3.412631 3.227703 9 H 3.412631 3.227703 3.412632 2.125768 1.091137 10 H 2.468405 3.308624 3.526864 2.743539 2.141907 11 H 2.654124 3.494998 4.186075 3.414731 2.150451 12 H 1.086852 2.141907 2.743544 3.526871 3.308628 13 H 3.414732 2.150450 1.086989 2.654125 3.494998 14 H 2.743543 2.141907 1.086852 2.468405 3.308626 15 H 3.526869 3.308626 2.468404 1.086852 2.141907 16 H 4.186076 3.494997 2.654125 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654125 0.000000 8 H 3.412632 2.448989 0.000000 9 H 2.125769 3.818251 3.229881 0.000000 10 H 1.086852 3.042025 4.084343 3.080979 0.000000 11 H 1.086989 2.656913 3.818257 2.448992 1.827525 12 H 2.468404 1.827525 3.080979 4.084345 2.225913 13 H 4.186074 4.294123 2.448990 3.818256 4.518900 14 H 3.526866 3.808733 3.080979 4.084344 3.422997 15 H 2.743540 4.518904 4.084343 3.080979 2.600430 16 H 3.414731 5.049621 3.818253 2.448991 3.808729 11 12 13 14 15 11 H 0.000000 12 H 3.042021 0.000000 13 H 5.049623 3.808733 0.000000 14 H 4.518902 2.600437 1.827525 0.000000 15 H 3.808729 3.423007 3.042023 2.225913 0.000000 16 H 4.294124 4.518907 2.656913 3.042024 1.827525 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 1.103318 -1.220133 0.177042 2 6 0 1.428461 -0.000005 -0.411744 3 6 0 1.103312 1.220144 0.176996 4 6 0 -1.103321 1.220139 0.176971 5 6 0 -1.428452 -0.000011 -0.411774 6 6 0 -1.103316 -1.220136 0.177023 7 1 0 1.328463 -2.147066 -0.344159 8 1 0 1.614956 -0.000025 -1.486825 9 1 0 -1.614925 -0.000035 -1.486859 10 1 0 -1.112965 -1.300190 1.260879 11 1 0 -1.328449 -2.147072 -0.344177 12 1 0 1.112948 -1.300193 1.260898 13 1 0 1.328456 2.147058 -0.344239 14 1 0 1.112940 1.300244 1.260849 15 1 0 -1.112973 1.300240 1.260824 16 1 0 -1.328457 2.147052 -0.344270 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421882 3.5671217 2.2803284 ********************************************************************** 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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53249 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092618 0.566544 -0.042818 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723794 0.566544 -0.023315 -0.041569 -0.023315 3 C -0.042818 0.566544 5.092617 0.107708 -0.023315 -0.021191 4 C -0.021191 -0.023315 0.107708 5.092617 0.566544 -0.042817 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566544 6 C 0.107708 -0.023315 -0.021191 -0.042817 0.566544 5.092617 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000374 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000374 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013111 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001128 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575631 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001183 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000374 -0.001341 -0.035404 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338319 5 C -0.020186 6 C -0.338319 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145585 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145585 15 H 0.145585 16 H 0.144298 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096873 3 C -0.048436 4 C -0.048436 5 C 0.096873 6 C -0.048437 Electronic spatial extent (au): = 605.5378 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0001 ZZZ= 1.2143 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5297 XZZ= -0.0001 YZZ= 0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1347 YYYY= -319.1243 ZZZZ= -94.8291 XXXY= -0.0001 XXXZ= -0.0020 YYYX= 0.0000 YYYZ= 0.0022 ZZZX= -0.0014 ZZZY= 0.0023 XXYY= -119.4766 XXZZ= -79.0152 YYZZ= -70.2661 XXYZ= 0.0008 YYXZ= -0.0005 ZZXY= 0.0000 N-N= 2.251458858381D+02 E-N=-9.924391626934D+02 KE= 2.321693666668D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RB3LYP|6-31G(d)|C6H10|JD2613|17-Nov -2015|0||# opt=(calcfc,ts) rb3lyp/6-31g(d) geom=connectivity||Title Ca rd Required||0,1|C,-1.102502515,1.2208595908,0.1766846674|C,-1.4284616 432,0.0009497369,-0.4121009049|C,-1.1041294412,-1.2194162518,0.1766381 319|C,1.102503563,-1.2208878806,0.1766131306|C,1.4284502603,-0.0009551 473,-0.4121314025|C,1.1041305314,1.2193863409,0.1766651519|H,-1.327028 0199,2.1479427295,-0.3445160814|H,-1.6149568978,0.0010946522,-1.487182 2114|H,1.6149233513,-0.0010566178,-1.487216465|H,1.1138334636,1.299433 9652,1.260521663|H,1.3298840223,2.1461718319,-0.344534434|H,-1.1120790 49,1.3009262979,1.260540865|H,-1.3298932716,-2.1461795272,-0.344596436 8|H,-1.1138105408,-1.2995103712,1.260491469|H,1.1121017333,-1.30099549 5,1.2604661248|H,1.3270194931,-2.1479512144,-0.3446269576||Version=EM6 4W-G09RevD.01|State=1-A|HF=-234.5430931|RMSD=5.922e-009|RMSF=4.025e-00 6|Dipole=0.0000009,-0.0000023,0.0241241|Quadrupole=-3.4171534,1.724534 ,1.6926195,0.0034306,0.0000522,0.|PG=C01 [X(C6H10)]||@ I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 1 minutes 54.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 15:12:01 2015.