Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4148. 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\hs3911\Desktop\PHYSICAL COMPUTATIONS\BOAT TS\BOAT TRANSITI ON STATE QST2 SUCCESS DFT.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt=(calcfc,ts) freq 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 1.0699 1.20637 -0.17834 C 1.38977 -0.00008 0.41392 C 1.07011 -1.2064 -0.17837 C -1.07018 -1.2064 -0.17832 C -1.38985 0.00002 0.41376 C -1.06978 1.20648 -0.17837 H 1.2758 2.12382 0.34053 H 1.56736 -0.00008 1.47553 H -1.56751 0.00007 1.47538 H -1.09611 1.28138 -1.24967 H -1.27575 2.12386 0.34062 H 1.09643 1.28108 -1.24966 H 1.27615 -2.12393 0.3403 H 1.09582 -1.28102 -1.24969 H -1.09581 -1.28132 -1.24963 H -1.27621 -2.12379 0.3406 Add virtual bond connecting atoms C4 and C3 Dist= 4.04D+00. Add virtual bond connecting atoms C6 and C1 Dist= 4.04D+00. Add virtual bond connecting atoms H10 and H12 Dist= 4.14D+00. Add virtual bond connecting atoms H15 and H14 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1397 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) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1403 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 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) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.1925 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.1916 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3907 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6371 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8518 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0514 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4148 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6884 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6826 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4529 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4566 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3799 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6444 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8641 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0609 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3726 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6902 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3807 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3659 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0612 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8715 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6393 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6909 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6922 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4505 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4466 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3928 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.4052 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0595 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8578 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6314 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6878 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 88.5948 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 88.5853 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 88.6274 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 88.6341 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7594 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8676 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9916 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.3646 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4552 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9178 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0057 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1461 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3546 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3681 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4915 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0078 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1308 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0096 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5089 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 106.1515 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0047 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -102.8449 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.7559 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -175.9958 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.4063 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 93.8704 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -17.3695 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -166.9675 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 0.01 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 120.1512 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.355 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.3802 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.4786 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) 0.0151 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -120.1254 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) 0.0159 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.5096 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -106.1199 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) -0.0078 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 102.8324 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.7379 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -93.8785 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.4191 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 166.9644 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 175.9763 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 17.3599 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) -0.0078 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 106.1027 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -102.8452 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.746 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.4605 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -175.9869 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 93.8713 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -166.9223 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -17.3697 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0047 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -106.14 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 102.8586 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) -0.0093 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) 0.0155 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069896 1.206367 -0.178343 2 6 0 1.389774 -0.000083 0.413918 3 6 0 1.070106 -1.206396 -0.178366 4 6 0 -1.070179 -1.206399 -0.178324 5 6 0 -1.389848 0.000018 0.413763 6 6 0 -1.069780 1.206482 -0.178365 7 1 0 1.275803 2.123815 0.340530 8 1 0 1.567359 -0.000075 1.475532 9 1 0 -1.567512 0.000072 1.475375 10 1 0 -1.096108 1.281376 -1.249673 11 1 0 -1.275748 2.123859 0.340616 12 1 0 1.096434 1.281079 -1.249661 13 1 0 1.276154 -2.123926 0.340303 14 1 0 1.095818 -1.281022 -1.249690 15 1 0 -1.095806 -1.281322 -1.249626 16 1 0 -1.276210 -2.123792 0.340595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381527 0.000000 3 C 2.412763 1.381369 0.000000 4 C 3.225114 2.803091 2.140285 0.000000 5 C 2.802893 2.779622 2.803110 1.381375 0.000000 6 C 2.139676 2.802856 3.225072 2.412881 1.381526 7 H 1.073936 2.128219 3.376665 4.106479 3.409043 8 H 2.106721 1.076365 2.106620 3.338722 3.142042 9 H 3.338540 3.142011 3.338780 2.106569 1.076376 10 H 2.417633 3.254118 3.468312 2.708779 2.120184 11 H 2.571606 3.409034 4.106455 3.376711 2.128161 12 H 1.074248 2.120123 2.708486 3.468360 3.254181 13 H 3.376742 2.128154 1.073934 2.572180 3.409414 14 H 2.708424 2.120096 1.074228 2.417630 3.253717 15 H 3.467926 3.253776 2.417517 1.074224 2.120178 16 H 4.106515 3.409250 2.572185 1.073935 2.128106 6 7 8 9 10 6 C 0.000000 7 H 2.571480 0.000000 8 H 3.338511 2.425725 0.000000 9 H 2.106660 3.725936 3.134871 0.000000 10 H 1.074245 2.977316 4.020313 3.047925 0.000000 11 H 1.073939 2.551551 3.725908 2.425546 1.808609 12 H 2.417793 1.808614 3.047918 4.020374 2.192542 13 H 4.106585 4.247741 2.425755 3.726418 4.444292 14 H 3.467741 3.762195 3.047952 4.020013 3.372006 15 H 2.708772 4.443882 4.020016 3.047968 2.562698 16 H 3.376782 4.955294 3.726143 2.425568 3.762520 11 12 13 14 15 11 H 0.000000 12 H 2.977668 0.000000 13 H 4.955389 3.762226 0.000000 14 H 4.443716 2.562101 1.808614 0.000000 15 H 3.762513 3.372212 2.977255 2.191624 0.000000 16 H 4.247651 4.444266 2.552364 2.977547 1.808619 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 -1.069894 1.206368 0.178343 2 6 0 -1.389774 -0.000081 -0.413918 3 6 0 -1.070108 -1.206395 0.178366 4 6 0 1.070177 -1.206400 0.178324 5 6 0 1.389848 0.000016 -0.413763 6 6 0 1.069782 1.206481 0.178365 7 1 0 -1.275800 2.123817 -0.340530 8 1 0 -1.567359 -0.000073 -1.475532 9 1 0 1.567512 0.000070 -1.475375 10 1 0 1.096110 1.281375 1.249673 11 1 0 1.275751 2.123857 -0.340616 12 1 0 -1.096432 1.281080 1.249661 13 1 0 -1.276157 -2.123924 -0.340303 14 1 0 -1.095820 -1.281021 1.249690 15 1 0 1.095804 -1.281323 1.249626 16 1 0 1.276207 -2.123794 -0.340595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348115 3.7587823 2.3801322 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 228.8309723937 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) = -234.540468803 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 7.94D-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= 6.90D-14 4.33D-08. InvSVY: IOpt=1 It= 1 EMax= 7.77D-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 -- -10.17906 -10.17906 -10.17903 -10.17903 -10.16593 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75959 -0.69099 -0.63894 Alpha occ. eigenvalues -- -0.56783 -0.52634 -0.48257 -0.45114 -0.43957 Alpha occ. eigenvalues -- -0.39944 -0.38163 -0.37378 -0.35302 -0.34425 Alpha occ. eigenvalues -- -0.33462 -0.23462 -0.20692 Alpha virt. eigenvalues -- 0.00097 0.02220 0.09750 0.11805 0.13194 Alpha virt. eigenvalues -- 0.14516 0.14696 0.17898 0.18955 0.19806 Alpha virt. eigenvalues -- 0.20297 0.23941 0.24200 0.26940 0.33064 Alpha virt. eigenvalues -- 0.36954 0.41462 0.48179 0.50550 0.54229 Alpha virt. eigenvalues -- 0.55705 0.55981 0.57930 0.61233 0.62065 Alpha virt. eigenvalues -- 0.64042 0.64996 0.67848 0.72212 0.74158 Alpha virt. eigenvalues -- 0.78740 0.80563 0.84660 0.86293 0.88312 Alpha virt. eigenvalues -- 0.88547 0.89230 0.90479 0.91758 0.93640 Alpha virt. eigenvalues -- 0.95241 0.96987 0.99363 1.02555 1.13153 Alpha virt. eigenvalues -- 1.15349 1.22133 1.24560 1.29290 1.42465 Alpha virt. eigenvalues -- 1.52170 1.55530 1.56354 1.63374 1.66385 Alpha virt. eigenvalues -- 1.73477 1.77626 1.82353 1.86828 1.91864 Alpha virt. eigenvalues -- 1.97178 2.03275 2.05894 2.07535 2.10064 Alpha virt. eigenvalues -- 2.10198 2.17883 2.19777 2.27052 2.27197 Alpha virt. eigenvalues -- 2.32435 2.33686 2.38860 2.52129 2.53127 Alpha virt. eigenvalues -- 2.59519 2.61010 2.77416 2.82975 2.87293 Alpha virt. eigenvalues -- 2.92569 4.14226 4.27744 4.31845 4.40358 Alpha virt. eigenvalues -- 4.43181 4.54722 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096568 0.575746 -0.041927 -0.025139 -0.029084 0.109003 2 C 0.575746 4.717946 0.576051 -0.029053 -0.050069 -0.029086 3 C -0.041927 0.576051 5.096497 0.108674 -0.029056 -0.025137 4 C -0.025139 -0.029053 0.108674 5.096491 0.576055 -0.041935 5 C -0.029084 -0.050069 -0.029056 0.576055 4.717950 0.575756 6 C 0.109003 -0.029086 -0.025137 -0.041935 0.575756 5.096556 7 H 0.366580 -0.025945 0.005721 0.000257 0.000408 -0.008883 8 H -0.056221 0.380609 -0.056209 0.000433 -0.001402 0.000438 9 H 0.000437 -0.001401 0.000434 -0.056211 0.380608 -0.056225 10 H -0.014696 -0.001677 0.001409 -0.009731 -0.035270 0.372688 11 H -0.008881 0.000408 0.000257 0.005721 -0.025945 0.366579 12 H 0.372690 -0.035271 -0.009738 0.001409 -0.001676 -0.014694 13 H 0.005721 -0.025939 0.366580 -0.008850 0.000407 0.000257 14 H -0.009737 -0.035282 0.372700 -0.014694 -0.001681 0.001411 15 H 0.001410 -0.001680 -0.014695 0.372699 -0.035276 -0.009732 16 H 0.000257 0.000407 -0.008847 0.366580 -0.025938 0.005721 7 8 9 10 11 12 1 C 0.366580 -0.056221 0.000437 -0.014696 -0.008881 0.372690 2 C -0.025945 0.380609 -0.001401 -0.001677 0.000408 -0.035271 3 C 0.005721 -0.056209 0.000434 0.001409 0.000257 -0.009738 4 C 0.000257 0.000433 -0.056211 -0.009731 0.005721 0.001409 5 C 0.000408 -0.001402 0.380608 -0.035270 -0.025945 -0.001676 6 C -0.008883 0.000438 -0.056225 0.372688 0.366579 -0.014694 7 H 0.567314 -0.007525 0.000077 0.001115 -0.002169 -0.042035 8 H -0.007525 0.619680 -0.000457 -0.000072 0.000077 0.006185 9 H 0.000077 -0.000457 0.619705 0.006185 -0.007529 -0.000072 10 H 0.001115 -0.000072 0.006185 0.574862 -0.042036 -0.005140 11 H -0.002169 0.000077 -0.007529 -0.042036 0.567322 0.001116 12 H -0.042035 0.006185 -0.000072 -0.005140 0.001116 0.574860 13 H -0.000240 -0.007526 0.000077 -0.000011 -0.000002 -0.000054 14 H -0.000054 0.006186 -0.000072 -0.000226 -0.000011 0.005325 15 H -0.000011 -0.000072 0.006186 0.005320 -0.000054 -0.000226 16 H -0.000002 0.000077 -0.007531 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005721 -0.009737 0.001410 0.000257 2 C -0.025939 -0.035282 -0.001680 0.000407 3 C 0.366580 0.372700 -0.014695 -0.008847 4 C -0.008850 -0.014694 0.372699 0.366580 5 C 0.000407 -0.001681 -0.035276 -0.025938 6 C 0.000257 0.001411 -0.009732 0.005721 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007526 0.006186 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006186 -0.007531 10 H -0.000011 -0.000226 0.005320 -0.000054 11 H -0.000002 -0.000011 -0.000054 -0.000240 12 H -0.000054 0.005325 -0.000226 -0.000011 13 H 0.567299 -0.042049 0.001114 -0.002165 14 H -0.042049 0.574897 -0.005141 0.001114 15 H 0.001114 -0.005141 0.574888 -0.042050 16 H -0.002165 0.001114 -0.042050 0.567303 Mulliken charges: 1 1 C -0.342725 2 C -0.015764 3 C -0.342715 4 C -0.342707 5 C -0.015788 6 C -0.342718 7 H 0.145392 8 H 0.115797 9 H 0.115787 10 H 0.147333 11 H 0.145387 12 H 0.147331 13 H 0.145381 14 H 0.147312 15 H 0.147319 16 H 0.145379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050003 2 C 0.100034 3 C -0.050022 4 C -0.050010 5 C 0.099999 6 C -0.049999 APT charges: 1 1 C -0.861345 2 C -0.425436 3 C -0.861202 4 C -0.861194 5 C -0.425437 6 C -0.861369 7 H 0.496075 8 H 0.400157 9 H 0.400132 10 H 0.377881 11 H 0.496079 12 H 0.377882 13 H 0.496159 14 H 0.377730 15 H 0.377768 16 H 0.496119 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012612 2 C -0.025279 3 C 0.012688 4 C 0.012693 5 C -0.025305 6 C 0.012591 Electronic spatial extent (au): = 585.5552 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0002 Z= 0.0566 Tot= 0.0566 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6479 YY= -35.5362 ZZ= -35.4729 XY= -0.0001 XZ= -0.0004 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7622 YY= 2.3494 ZZ= 2.4128 XY= -0.0001 XZ= -0.0004 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0014 YYY= -0.0030 ZZZ= 1.1669 XYY= -0.0005 XXY= 0.0016 XXZ= -2.1677 XZZ= -0.0007 YZZ= 0.0004 YYZ= -1.5953 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3597 YYYY= -312.0001 ZZZZ= -93.7804 XXXY= -0.0001 XXXZ= -0.0023 YYYX= 0.0008 YYYZ= -0.0022 ZZZX= 0.0001 ZZZY= -0.0006 XXYY= -115.8765 XXZZ= -75.5281 YYZZ= -68.7197 XXYZ= 0.0038 YYXZ= -0.0006 ZZXY= -0.0005 N-N= 2.288309723937D+02 E-N=-1.000081740388D+03 KE= 2.325253205471D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.745 -0.001 133.402 -0.001 -0.019 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 -0.002499591 0.002089695 0.001176138 2 6 0.009540228 0.000009625 -0.002270535 3 6 -0.002388626 -0.002101359 0.001178050 4 6 0.002395389 -0.002095487 0.001175106 5 6 -0.009531201 0.000004653 -0.002255062 6 6 0.002496933 0.002086884 0.001162351 7 1 0.002889928 0.008253161 0.003788346 8 1 0.001020986 -0.000003952 0.010232615 9 1 -0.001025022 -0.000003853 0.010226365 10 1 -0.000746406 0.001040358 -0.008942656 11 1 -0.002884196 0.008253961 0.003785848 12 1 0.000739920 0.001042668 -0.008941227 13 1 0.002872774 -0.008254179 0.003794005 14 1 0.000751428 -0.001034638 -0.008949675 15 1 -0.000755497 -0.001032716 -0.008950565 16 1 -0.002877047 -0.008254820 0.003790895 ------------------------------------------------------------------- Cartesian Forces: Max 0.010232615 RMS 0.004873985 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012875748 RMS 0.003908006 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03078 0.00196 0.00563 0.00819 0.01037 Eigenvalues --- 0.01100 0.01242 0.01539 0.02303 0.02575 Eigenvalues --- 0.02676 0.02730 0.02813 0.02826 0.03105 Eigenvalues --- 0.04172 0.04584 0.05258 0.05328 0.05429 Eigenvalues --- 0.05974 0.06114 0.06820 0.07173 0.09798 Eigenvalues --- 0.12173 0.12378 0.17195 0.32738 0.33747 Eigenvalues --- 0.37600 0.37981 0.38531 0.38733 0.38797 Eigenvalues --- 0.38819 0.38841 0.39089 0.40205 0.42247 Eigenvalues --- 0.46036 0.54884 Eigenvectors required to have negative eigenvalues: R2 R7 D53 D44 D16 1 -0.51003 0.50954 -0.15708 -0.15707 0.15706 D34 D50 D6 D40 D24 1 0.15705 0.11673 -0.11669 0.11658 -0.11650 RFO step: Lambda0=6.853905861D-08 Lambda=-4.86158943D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02563499 RMS(Int)= 0.00011514 Iteration 2 RMS(Cart)= 0.00009470 RMS(Int)= 0.00004863 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61071 0.01287 0.00000 0.02223 0.02223 2.63294 R2 4.04340 0.00527 0.00000 0.08769 0.08779 4.13120 R3 2.02944 0.00943 0.00000 0.02367 0.02367 2.05312 R4 2.03003 0.00898 0.00000 0.02278 0.02278 2.05281 R5 2.61041 0.01287 0.00000 0.02251 0.02251 2.63292 R6 2.03403 0.01026 0.00000 0.02641 0.02641 2.06045 R7 4.04455 0.00532 0.00000 0.08645 0.08655 4.13110 R8 2.02944 0.00944 0.00000 0.02367 0.02367 2.05312 R9 2.03000 0.00899 0.00000 0.02281 0.02281 2.05281 R10 2.61042 0.01287 0.00000 0.02251 0.02251 2.63293 R11 2.02999 0.00899 0.00000 0.02281 0.02281 2.05280 R12 2.02944 0.00944 0.00000 0.02367 0.02367 2.05312 R13 2.61071 0.01288 0.00000 0.02223 0.02223 2.63294 R14 2.03406 0.01026 0.00000 0.02640 0.02640 2.06045 R15 2.03003 0.00898 0.00000 0.02278 0.02278 2.05281 R16 2.02945 0.00943 0.00000 0.02367 0.02367 2.05312 R17 4.14330 0.00116 0.00000 0.03978 0.03968 4.18298 R18 4.14157 0.00118 0.00000 0.04084 0.04075 4.18232 A1 1.80451 0.00074 0.00000 0.00551 0.00542 1.80993 A2 2.08806 -0.00008 0.00000 0.00024 0.00014 2.08820 A3 2.07436 0.00007 0.00000 0.00026 0.00026 2.07461 A4 1.76368 0.00087 0.00000 0.01516 0.01512 1.77880 A5 1.59549 -0.00112 0.00000 -0.01215 -0.01207 1.58342 A6 2.00169 -0.00029 0.00000 -0.00545 -0.00540 1.99629 A7 2.12376 0.00026 0.00000 0.00693 0.00688 2.13065 A8 2.04994 -0.00029 0.00000 -0.00486 -0.00486 2.04508 A9 2.05000 -0.00030 0.00000 -0.00493 -0.00492 2.04509 A10 1.80432 0.00073 0.00000 0.00572 0.00563 1.80995 A11 2.08819 -0.00008 0.00000 0.00013 0.00003 2.08822 A12 2.07457 0.00007 0.00000 0.00005 0.00005 2.07462 A13 1.76385 0.00087 0.00000 0.01506 0.01502 1.77887 A14 1.59475 -0.00113 0.00000 -0.01155 -0.01147 1.58329 A15 2.00172 -0.00028 0.00000 -0.00547 -0.00543 1.99629 A16 1.80433 0.00073 0.00000 0.00570 0.00562 1.80995 A17 1.59464 -0.00112 0.00000 -0.01146 -0.01138 1.58326 A18 1.76385 0.00087 0.00000 0.01508 0.01504 1.77889 A19 2.07470 0.00007 0.00000 -0.00001 -0.00002 2.07468 A20 2.08810 -0.00008 0.00000 0.00017 0.00007 2.08817 A21 2.00173 -0.00028 0.00000 -0.00549 -0.00545 1.99628 A22 2.12393 0.00026 0.00000 0.00684 0.00679 2.13072 A23 2.04990 -0.00030 0.00000 -0.00487 -0.00486 2.04504 A24 2.04983 -0.00029 0.00000 -0.00480 -0.00479 2.04504 A25 1.80454 0.00074 0.00000 0.00547 0.00539 1.80993 A26 1.59532 -0.00112 0.00000 -0.01201 -0.01192 1.58340 A27 1.76382 0.00086 0.00000 0.01505 0.01501 1.77883 A28 2.07446 0.00007 0.00000 0.00021 0.00021 2.07467 A29 2.08796 -0.00008 0.00000 0.00030 0.00020 2.08816 A30 2.00168 -0.00029 0.00000 -0.00545 -0.00540 1.99628 A31 1.54627 0.00112 0.00000 0.01201 0.01193 1.55820 A32 1.54610 0.00112 0.00000 0.01215 0.01207 1.55817 A33 1.54684 0.00113 0.00000 0.01155 0.01147 1.55831 A34 1.54696 0.00112 0.00000 0.01146 0.01138 1.55834 D1 1.13026 -0.00169 0.00000 -0.01568 -0.01566 1.11460 D2 -1.63830 -0.00062 0.00000 -0.00591 -0.00588 -1.64418 D3 3.07163 -0.00012 0.00000 0.00718 0.00715 3.07879 D4 0.30307 0.00095 0.00000 0.01695 0.01694 0.32001 D5 -0.60136 -0.00082 0.00000 -0.00461 -0.00464 -0.60599 D6 2.91326 0.00025 0.00000 0.00516 0.00515 2.91841 D7 -0.00010 0.00000 0.00000 0.00008 0.00008 -0.00002 D8 -2.09694 0.00013 0.00000 0.00242 0.00244 -2.09450 D9 2.17040 0.00057 0.00000 0.00894 0.00903 2.17942 D10 -2.17063 -0.00057 0.00000 -0.00878 -0.00887 -2.17950 D11 2.01571 -0.00045 0.00000 -0.00644 -0.00650 2.00920 D12 -0.00014 0.00000 0.00000 0.00008 0.00008 -0.00006 D13 2.09668 -0.00012 0.00000 -0.00225 -0.00227 2.09441 D14 -0.00017 0.00000 0.00000 0.00010 0.00010 -0.00007 D15 -2.01601 0.00045 0.00000 0.00661 0.00668 -2.00933 D16 1.85269 0.00022 0.00000 -0.00069 -0.00072 1.85197 D17 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D18 -1.79498 -0.00039 0.00000 -0.01034 -0.01039 -1.80537 D19 -1.13020 0.00169 0.00000 0.01557 0.01556 -1.11464 D20 -3.07171 0.00014 0.00000 -0.00726 -0.00723 -3.07894 D21 0.60050 0.00081 0.00000 0.00527 0.00530 0.60580 D22 1.63835 0.00062 0.00000 0.00581 0.00579 1.64413 D23 -0.30315 -0.00093 0.00000 -0.01702 -0.01701 -0.32016 D24 -2.91413 -0.00026 0.00000 -0.00449 -0.00447 -2.91861 D25 0.00017 0.00000 0.00000 -0.00008 -0.00008 0.00009 D26 2.09703 -0.00013 0.00000 -0.00246 -0.00249 2.09455 D27 -2.17040 -0.00057 0.00000 -0.00891 -0.00899 -2.17940 D28 2.17084 0.00057 0.00000 0.00870 0.00879 2.17963 D29 -2.01548 0.00044 0.00000 0.00632 0.00638 -2.00910 D30 0.00026 0.00000 0.00000 -0.00012 -0.00012 0.00014 D31 -2.09658 0.00013 0.00000 0.00225 0.00228 -2.09431 D32 0.00028 0.00000 0.00000 -0.00013 -0.00012 0.00015 D33 2.01602 -0.00045 0.00000 -0.00657 -0.00663 2.00939 D34 -1.85214 -0.00021 0.00000 0.00015 0.00019 -1.85196 D35 -0.00014 0.00000 0.00000 0.00006 0.00006 -0.00007 D36 1.79476 0.00039 0.00000 0.01053 0.01058 1.80534 D37 1.12989 -0.00169 0.00000 -0.01539 -0.01538 1.11451 D38 -1.63849 -0.00062 0.00000 -0.00575 -0.00573 -1.64422 D39 -0.60073 -0.00081 0.00000 -0.00517 -0.00520 -0.60592 D40 2.91408 0.00025 0.00000 0.00447 0.00446 2.91854 D41 3.07137 -0.00013 0.00000 0.00747 0.00744 3.07881 D42 0.30299 0.00094 0.00000 0.01711 0.01709 0.32008 D43 -0.00014 0.00000 0.00000 0.00006 0.00006 -0.00007 D44 1.85184 0.00021 0.00000 0.00000 -0.00004 1.85180 D45 -1.79499 -0.00039 0.00000 -0.01047 -0.01052 -1.80550 D46 -1.13003 0.00168 0.00000 0.01551 0.01550 -1.11453 D47 0.60145 0.00082 0.00000 0.00457 0.00460 0.60605 D48 -3.07155 0.00013 0.00000 -0.00721 -0.00718 -3.07874 D49 1.63836 0.00061 0.00000 0.00586 0.00583 1.64419 D50 -2.91334 -0.00025 0.00000 -0.00508 -0.00507 -2.91841 D51 -0.30316 -0.00094 0.00000 -0.01687 -0.01685 -0.32001 D52 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00003 D53 -1.85249 -0.00022 0.00000 0.00056 0.00060 -1.85189 D54 1.79522 0.00039 0.00000 0.01020 0.01024 1.80546 D55 -0.00016 0.00000 0.00000 0.00009 0.00009 -0.00007 D56 0.00027 0.00000 0.00000 -0.00012 -0.00012 0.00015 Item Value Threshold Converged? Maximum Force 0.012876 0.000450 NO RMS Force 0.003908 0.000300 NO Maximum Displacement 0.080748 0.001800 NO RMS Displacement 0.025645 0.001200 NO Predicted change in Energy=-2.508982D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.093120 1.219026 -0.176536 2 6 0 1.423077 -0.000053 0.411878 3 6 0 1.093017 -1.219073 -0.176584 4 6 0 -1.093067 -1.219045 -0.176578 5 6 0 -1.423092 0.000038 0.411776 6 6 0 -1.093014 1.219108 -0.176592 7 1 0 1.317505 2.145522 0.344673 8 1 0 1.610089 -0.000083 1.486062 9 1 0 -1.610166 0.000048 1.485951 10 1 0 -1.106672 1.299436 -1.259833 11 1 0 -1.317390 2.145585 0.344655 12 1 0 1.106866 1.299276 -1.259783 13 1 0 1.317443 -2.145624 0.344508 14 1 0 1.106580 -1.299229 -1.259837 15 1 0 -1.106606 -1.299366 -1.259817 16 1 0 -1.317537 -2.145514 0.344642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393291 0.000000 3 C 2.438099 1.393282 0.000000 4 C 3.274692 2.857132 2.186084 0.000000 5 C 2.857160 2.846169 2.857132 1.393285 0.000000 6 C 2.186135 2.857161 3.274670 2.438154 1.393291 7 H 1.086462 2.149222 3.412125 4.171674 3.481159 8 H 2.125492 1.090341 2.125486 3.399602 3.217806 9 H 3.399637 3.217794 3.399629 2.125461 1.090343 10 H 2.453382 3.298927 3.514960 2.741600 2.140755 11 H 2.634523 3.481156 4.171652 3.412147 2.149198 12 H 1.086302 2.140723 2.741458 3.514965 3.298910 13 H 3.412137 2.149225 1.086462 2.634508 3.481224 14 H 2.741410 2.140715 1.086299 2.453227 3.298730 15 H 3.514911 3.298800 2.453199 1.086297 2.140756 16 H 4.171693 3.481162 2.634529 1.086463 2.149196 6 7 8 9 10 6 C 0.000000 7 H 2.634495 0.000000 8 H 3.399649 2.447855 0.000000 9 H 2.125466 3.804843 3.220255 0.000000 10 H 1.086301 3.027694 4.075472 3.079163 0.000000 11 H 1.086463 2.634895 3.804844 2.447776 1.826130 12 H 2.453406 1.826138 3.079160 4.075452 2.213538 13 H 4.171723 4.291145 2.447883 3.804956 4.507624 14 H 3.514777 3.805949 3.079166 4.075313 3.413436 15 H 2.741582 4.507544 4.075343 3.079171 2.598802 16 H 3.412151 5.035517 3.804827 2.447785 3.806111 11 12 13 14 15 11 H 0.000000 12 H 3.027784 0.000000 13 H 5.035555 3.805972 0.000000 14 H 4.507413 2.598505 1.826135 0.000000 15 H 3.806107 3.413561 3.027544 2.213186 0.000000 16 H 4.291099 4.507603 2.634980 3.027688 1.826129 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 -1.093100 1.219036 0.176871 2 6 0 -1.423069 -0.000040 -0.411544 3 6 0 -1.093022 -1.219063 0.176919 4 6 0 1.093062 -1.219058 0.176913 5 6 0 1.423099 0.000022 -0.411441 6 6 0 1.093035 1.219096 0.176927 7 1 0 -1.317474 2.145534 -0.344338 8 1 0 -1.610081 -0.000067 -1.485727 9 1 0 1.610174 0.000030 -1.485616 10 1 0 1.106693 1.299423 1.260168 11 1 0 1.317420 2.145570 -0.344320 12 1 0 -1.106844 1.299286 1.260118 13 1 0 -1.317457 -2.145611 -0.344173 14 1 0 -1.106586 -1.299219 1.260171 15 1 0 1.106601 -1.299379 1.260152 16 1 0 1.317523 -2.145529 -0.344308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4493095 3.6098025 2.2991601 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 225.7156524963 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: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\BOAT TS\BOAT TRANSITION STATE QST2 SUCCESS DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000001 0.000006 Ang= 0.00 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) = -234.543053837 A.U. after 11 cycles NFock= 11 Conv=0.99D-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 0.000285589 0.000034816 0.000241002 2 6 0.000823919 0.000004427 -0.000438510 3 6 0.000287933 -0.000038353 0.000237629 4 6 -0.000287326 -0.000037980 0.000237444 5 6 -0.000821955 0.000003868 -0.000434093 6 6 -0.000286898 0.000034452 0.000238804 7 1 0.000278360 0.000374368 0.000106514 8 1 -0.000028925 -0.000000492 0.000524505 9 1 0.000028861 -0.000000370 0.000523866 10 1 -0.000180021 0.000052561 -0.000389262 11 1 -0.000277312 0.000374969 0.000105554 12 1 0.000178959 0.000055085 -0.000388269 13 1 0.000274880 -0.000374433 0.000108258 14 1 0.000188973 -0.000055312 -0.000389509 15 1 -0.000189423 -0.000052254 -0.000390266 16 1 -0.000275615 -0.000375352 0.000106334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000823919 RMS 0.000306737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000871614 RMS 0.000220998 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03078 0.00196 0.00563 0.00816 0.01047 Eigenvalues --- 0.01100 0.01242 0.01539 0.02303 0.02575 Eigenvalues --- 0.02676 0.02735 0.02813 0.02826 0.03105 Eigenvalues --- 0.04172 0.04583 0.05258 0.05327 0.05414 Eigenvalues --- 0.05973 0.06090 0.06819 0.06963 0.09798 Eigenvalues --- 0.12172 0.12378 0.17158 0.32737 0.33746 Eigenvalues --- 0.37600 0.37851 0.38528 0.38733 0.38797 Eigenvalues --- 0.38807 0.38818 0.38879 0.40204 0.42243 Eigenvalues --- 0.46033 0.54604 Eigenvectors required to have negative eigenvalues: R2 R7 D53 D16 D44 1 -0.51184 0.51144 -0.15638 0.15637 -0.15635 D34 D50 D6 D40 D24 1 0.15634 0.11666 -0.11662 0.11649 -0.11642 RFO step: Lambda0=2.574761584D-12 Lambda=-6.55667257D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00507734 RMS(Int)= 0.00000594 Iteration 2 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63294 0.00052 0.00000 0.00014 0.00014 2.63308 R2 4.13120 0.00087 0.00000 0.03094 0.03095 4.16214 R3 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R4 2.05281 0.00039 0.00000 0.00110 0.00110 2.05392 R5 2.63292 0.00052 0.00000 0.00015 0.00015 2.63308 R6 2.06045 0.00051 0.00000 0.00153 0.00153 2.06198 R7 4.13110 0.00087 0.00000 0.03105 0.03105 4.16215 R8 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R9 2.05281 0.00039 0.00000 0.00111 0.00111 2.05392 R10 2.63293 0.00052 0.00000 0.00015 0.00015 2.63308 R11 2.05280 0.00039 0.00000 0.00111 0.00111 2.05392 R12 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R13 2.63294 0.00052 0.00000 0.00014 0.00014 2.63308 R14 2.06045 0.00051 0.00000 0.00153 0.00153 2.06198 R15 2.05281 0.00039 0.00000 0.00111 0.00111 2.05392 R16 2.05312 0.00043 0.00000 0.00107 0.00107 2.05419 R17 4.18298 0.00027 0.00000 0.01931 0.01931 4.20229 R18 4.18232 0.00028 0.00000 0.01990 0.01990 4.20221 A1 1.80993 0.00010 0.00000 -0.00286 -0.00285 1.80708 A2 2.08820 -0.00002 0.00000 0.00116 0.00116 2.08936 A3 2.07461 0.00000 0.00000 0.00096 0.00095 2.07557 A4 1.77880 0.00013 0.00000 0.00062 0.00062 1.77942 A5 1.58342 -0.00015 0.00000 -0.00285 -0.00285 1.58057 A6 1.99629 -0.00002 0.00000 0.00051 0.00051 1.99680 A7 2.13065 0.00000 0.00000 0.00292 0.00292 2.13356 A8 2.04508 -0.00002 0.00000 -0.00058 -0.00059 2.04449 A9 2.04509 -0.00002 0.00000 -0.00059 -0.00059 2.04449 A10 1.80995 0.00010 0.00000 -0.00288 -0.00288 1.80707 A11 2.08822 -0.00002 0.00000 0.00114 0.00114 2.08936 A12 2.07462 0.00000 0.00000 0.00097 0.00096 2.07557 A13 1.77887 0.00013 0.00000 0.00056 0.00056 1.77943 A14 1.58329 -0.00015 0.00000 -0.00274 -0.00273 1.58055 A15 1.99629 -0.00002 0.00000 0.00052 0.00051 1.99680 A16 1.80995 0.00010 0.00000 -0.00288 -0.00287 1.80708 A17 1.58326 -0.00015 0.00000 -0.00271 -0.00271 1.58055 A18 1.77889 0.00013 0.00000 0.00054 0.00054 1.77943 A19 2.07468 0.00000 0.00000 0.00090 0.00089 2.07558 A20 2.08817 -0.00002 0.00000 0.00119 0.00119 2.08936 A21 1.99628 -0.00002 0.00000 0.00052 0.00052 1.99680 A22 2.13072 0.00000 0.00000 0.00285 0.00285 2.13357 A23 2.04504 -0.00002 0.00000 -0.00055 -0.00055 2.04449 A24 2.04504 -0.00002 0.00000 -0.00054 -0.00055 2.04449 A25 1.80993 0.00010 0.00000 -0.00286 -0.00285 1.80708 A26 1.58340 -0.00015 0.00000 -0.00283 -0.00283 1.58057 A27 1.77883 0.00013 0.00000 0.00059 0.00059 1.77942 A28 2.07467 0.00000 0.00000 0.00092 0.00091 2.07557 A29 2.08816 -0.00002 0.00000 0.00120 0.00119 2.08936 A30 1.99628 -0.00002 0.00000 0.00053 0.00052 1.99680 A31 1.55820 0.00015 0.00000 0.00283 0.00283 1.56103 A32 1.55817 0.00015 0.00000 0.00285 0.00285 1.56102 A33 1.55831 0.00015 0.00000 0.00274 0.00273 1.56104 A34 1.55834 0.00015 0.00000 0.00271 0.00271 1.56105 D1 1.11460 -0.00021 0.00000 0.00442 0.00442 1.11902 D2 -1.64418 -0.00008 0.00000 -0.00055 -0.00055 -1.64473 D3 3.07879 0.00002 0.00000 0.00373 0.00373 3.08251 D4 0.32001 0.00015 0.00000 -0.00125 -0.00125 0.31876 D5 -0.60599 -0.00009 0.00000 0.00919 0.00919 -0.59680 D6 2.91841 0.00004 0.00000 0.00422 0.00422 2.92263 D7 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D8 -2.09450 0.00003 0.00000 0.00033 0.00033 -2.09418 D9 2.17942 0.00007 0.00000 0.00040 0.00040 2.17982 D10 -2.17950 -0.00007 0.00000 -0.00032 -0.00032 -2.17982 D11 2.00920 -0.00004 0.00000 -0.00001 -0.00002 2.00919 D12 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D13 2.09441 -0.00003 0.00000 -0.00024 -0.00023 2.09417 D14 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D15 -2.00933 0.00005 0.00000 0.00014 0.00014 -2.00919 D16 1.85197 0.00002 0.00000 -0.00481 -0.00481 1.84716 D17 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D18 -1.80537 -0.00007 0.00000 0.00056 0.00056 -1.80481 D19 -1.11464 0.00021 0.00000 -0.00438 -0.00438 -1.11903 D20 -3.07894 -0.00001 0.00000 -0.00359 -0.00359 -3.08252 D21 0.60580 0.00009 0.00000 -0.00903 -0.00903 0.59677 D22 1.64413 0.00008 0.00000 0.00059 0.00059 1.64473 D23 -0.32016 -0.00014 0.00000 0.00139 0.00139 -0.31877 D24 -2.91861 -0.00004 0.00000 -0.00405 -0.00405 -2.92266 D25 0.00009 0.00000 0.00000 -0.00008 -0.00008 0.00001 D26 2.09455 -0.00003 0.00000 -0.00037 -0.00037 2.09418 D27 -2.17940 -0.00007 0.00000 -0.00042 -0.00042 -2.17982 D28 2.17963 0.00007 0.00000 0.00021 0.00021 2.17984 D29 -2.00910 0.00004 0.00000 -0.00008 -0.00008 -2.00917 D30 0.00014 0.00000 0.00000 -0.00013 -0.00013 0.00001 D31 -2.09431 0.00003 0.00000 0.00015 0.00015 -2.09416 D32 0.00015 0.00000 0.00000 -0.00014 -0.00014 0.00001 D33 2.00939 -0.00005 0.00000 -0.00019 -0.00019 2.00920 D34 -1.85196 -0.00002 0.00000 0.00481 0.00481 -1.84715 D35 -0.00007 0.00000 0.00000 0.00007 0.00007 -0.00001 D36 1.80534 0.00007 0.00000 -0.00054 -0.00054 1.80480 D37 1.11451 -0.00021 0.00000 0.00450 0.00450 1.11901 D38 -1.64422 -0.00008 0.00000 -0.00052 -0.00052 -1.64474 D39 -0.60592 -0.00009 0.00000 0.00914 0.00914 -0.59679 D40 2.91854 0.00004 0.00000 0.00411 0.00412 2.92265 D41 3.07881 0.00002 0.00000 0.00370 0.00371 3.08251 D42 0.32008 0.00014 0.00000 -0.00132 -0.00132 0.31876 D43 -0.00007 0.00000 0.00000 0.00007 0.00007 -0.00001 D44 1.85180 0.00003 0.00000 -0.00467 -0.00466 1.84713 D45 -1.80550 -0.00007 0.00000 0.00068 0.00068 -1.80482 D46 -1.11453 0.00021 0.00000 -0.00448 -0.00448 -1.11902 D47 0.60605 0.00009 0.00000 -0.00924 -0.00924 0.59681 D48 -3.07874 -0.00002 0.00000 -0.00377 -0.00377 -3.08251 D49 1.64419 0.00008 0.00000 0.00054 0.00054 1.64473 D50 -2.91841 -0.00004 0.00000 -0.00422 -0.00422 -2.92263 D51 -0.32001 -0.00014 0.00000 0.00125 0.00125 -0.31876 D52 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D53 -1.85189 -0.00003 0.00000 0.00474 0.00474 -1.84715 D54 1.80546 0.00007 0.00000 -0.00064 -0.00064 1.80482 D55 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D56 0.00015 0.00000 0.00000 -0.00014 -0.00014 0.00001 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.016924 0.001800 NO RMS Displacement 0.005079 0.001200 NO Predicted change in Energy=-3.289745D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.101303 1.220075 -0.176568 2 6 0 1.427427 -0.000045 0.412002 3 6 0 1.101235 -1.220126 -0.176611 4 6 0 -1.101282 -1.220066 -0.176638 5 6 0 -1.427424 0.000038 0.411953 6 6 0 -1.101208 1.220139 -0.176605 7 1 0 1.326460 2.146993 0.344736 8 1 0 1.613660 -0.000070 1.487142 9 1 0 -1.613695 0.000029 1.487088 10 1 0 -1.111807 1.300407 -1.260472 11 1 0 -1.326332 2.147069 0.344693 12 1 0 1.111948 1.300339 -1.260435 13 1 0 1.326347 -2.147077 0.344655 14 1 0 1.111848 -1.300349 -1.260481 15 1 0 -1.111866 -1.300304 -1.260507 16 1 0 -1.326462 -2.146998 0.344633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393365 0.000000 3 C 2.440201 1.393364 0.000000 4 C 3.287198 2.868678 2.202516 0.000000 5 C 2.868677 2.854851 2.868680 1.393364 0.000000 6 C 2.202511 2.868676 3.287194 2.440205 1.393365 7 H 1.087029 2.150463 3.414677 4.183641 3.492537 8 H 2.125840 1.091151 2.125839 3.409907 3.225558 9 H 3.409909 3.225559 3.409914 2.125837 1.091151 10 H 2.465594 3.306970 3.524967 2.743646 2.141864 11 H 2.650367 3.492538 4.183640 3.414679 2.150462 12 H 1.086887 2.141861 2.743635 3.524975 3.306974 13 H 3.414679 2.150465 1.087029 2.650373 3.492548 14 H 2.743631 2.141863 1.086887 2.465584 3.306954 15 H 3.524961 3.306957 2.465578 1.086886 2.141866 16 H 4.183643 3.492541 2.650376 1.087029 2.150463 6 7 8 9 10 6 C 0.000000 7 H 2.650364 0.000000 8 H 3.409908 2.448970 0.000000 9 H 2.125838 3.815617 3.227355 0.000000 10 H 1.086886 3.039498 4.082743 3.080902 0.000000 11 H 1.087029 2.652793 3.815619 2.448964 1.827406 12 H 2.465599 1.827406 3.080902 4.082747 2.223755 13 H 4.183645 4.294070 2.448973 3.815635 4.517319 14 H 3.524948 3.808798 3.080904 4.082732 3.421779 15 H 2.743645 4.517311 4.082729 3.080905 2.600710 16 H 3.414680 5.047411 3.815618 2.448965 3.808811 11 12 13 14 15 11 H 0.000000 12 H 3.039506 0.000000 13 H 5.047415 3.808800 0.000000 14 H 4.517299 2.600687 1.827408 0.000000 15 H 3.808811 3.421797 3.039483 2.223714 0.000000 16 H 4.294067 4.517324 2.652809 3.039500 1.827407 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 -1.101262 1.220101 0.176922 2 6 0 -1.427418 -0.000011 -0.411649 3 6 0 -1.101258 -1.220100 0.176964 4 6 0 1.101259 -1.220098 0.176991 5 6 0 1.427433 -0.000002 -0.411600 6 6 0 1.101248 1.220108 0.176959 7 1 0 -1.326396 2.147025 -0.344383 8 1 0 -1.613651 -0.000030 -1.486789 9 1 0 1.613704 -0.000016 -1.486735 10 1 0 1.111849 1.300375 1.260825 11 1 0 1.326397 2.147032 -0.344340 12 1 0 -1.111906 1.300365 1.260788 13 1 0 -1.326394 -2.147045 -0.344302 14 1 0 -1.111873 -1.300322 1.260834 15 1 0 1.111841 -1.300335 1.260860 16 1 0 1.326415 -2.147035 -0.344280 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424738 3.5755162 2.2837490 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 225.2407380345 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: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\BOAT TS\BOAT TRANSITION STATE QST2 SUCCESS DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000002 0.000008 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) = -234.543091701 A.U. after 9 cycles NFock= 9 Conv=0.15D-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 0.000096150 -0.000012632 0.000004047 2 6 0.000123904 -0.000001111 -0.000004809 3 6 0.000097406 0.000013729 0.000004448 4 6 -0.000097354 0.000013739 0.000004270 5 6 -0.000123620 -0.000001198 -0.000004309 6 6 -0.000096274 -0.000012630 0.000003817 7 1 0.000029670 -0.000023003 -0.000014899 8 1 -0.000008415 -0.000000060 -0.000013269 9 1 0.000008419 -0.000000053 -0.000013378 10 1 -0.000029462 0.000000234 0.000019530 11 1 -0.000029534 -0.000022993 -0.000014964 12 1 0.000029252 0.000000400 0.000019730 13 1 0.000029351 0.000023045 -0.000014817 14 1 0.000030412 -0.000000378 0.000019838 15 1 -0.000030507 -0.000000124 0.000019704 16 1 -0.000029398 0.000023035 -0.000014939 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123904 RMS 0.000041089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168408 RMS 0.000029769 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03078 0.00196 0.00563 0.00751 0.01044 Eigenvalues --- 0.01100 0.01242 0.01540 0.02303 0.02575 Eigenvalues --- 0.02676 0.02708 0.02813 0.02826 0.03105 Eigenvalues --- 0.04172 0.04583 0.05258 0.05327 0.05362 Eigenvalues --- 0.05973 0.06028 0.06718 0.06819 0.09798 Eigenvalues --- 0.12173 0.12378 0.17076 0.32737 0.33745 Eigenvalues --- 0.37599 0.37855 0.38527 0.38733 0.38797 Eigenvalues --- 0.38809 0.38818 0.38881 0.40204 0.42242 Eigenvalues --- 0.46032 0.54604 Eigenvectors required to have negative eigenvalues: R2 R7 D53 D44 D34 1 -0.51156 0.51140 -0.15660 -0.15659 0.15659 D16 D50 D6 D40 D24 1 0.15659 0.11683 -0.11680 0.11669 -0.11662 RFO step: Lambda0=1.382981923D-11 Lambda=-2.62882982D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120006 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63308 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R2 4.16214 0.00017 0.00000 0.00774 0.00774 4.16988 R3 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R4 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R5 2.63308 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R6 2.06198 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16215 0.00017 0.00000 0.00773 0.00773 4.16988 R8 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R9 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R10 2.63308 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R11 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R12 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R13 2.63308 -0.00002 0.00000 -0.00025 -0.00025 2.63283 R14 2.06198 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05392 -0.00002 0.00000 -0.00006 -0.00006 2.05386 R16 2.05419 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R17 4.20229 0.00005 0.00000 0.00409 0.00409 4.20638 R18 4.20221 0.00005 0.00000 0.00417 0.00417 4.20638 A1 1.80708 0.00003 0.00000 -0.00073 -0.00073 1.80634 A2 2.08936 -0.00002 0.00000 0.00022 0.00022 2.08958 A3 2.07557 0.00000 0.00000 0.00031 0.00031 2.07588 A4 1.77942 0.00002 0.00000 0.00001 0.00001 1.77943 A5 1.58057 -0.00003 0.00000 -0.00089 -0.00089 1.57968 A6 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 A7 2.13356 -0.00005 0.00000 0.00046 0.00045 2.13402 A8 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A9 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A10 1.80707 0.00003 0.00000 -0.00073 -0.00073 1.80634 A11 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A12 2.07557 0.00000 0.00000 0.00031 0.00031 2.07588 A13 1.77943 0.00002 0.00000 0.00000 0.00000 1.77943 A14 1.58055 -0.00003 0.00000 -0.00087 -0.00087 1.57968 A15 1.99680 0.00000 0.00000 0.00030 0.00030 1.99711 A16 1.80708 0.00003 0.00000 -0.00073 -0.00073 1.80634 A17 1.58055 -0.00003 0.00000 -0.00086 -0.00086 1.57968 A18 1.77943 0.00002 0.00000 0.00000 0.00000 1.77943 A19 2.07558 0.00000 0.00000 0.00030 0.00030 2.07588 A20 2.08936 -0.00001 0.00000 0.00022 0.00022 2.08958 A21 1.99680 0.00000 0.00000 0.00030 0.00030 1.99711 A22 2.13357 -0.00005 0.00000 0.00045 0.00045 2.13402 A23 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A24 2.04449 0.00002 0.00000 0.00009 0.00009 2.04458 A25 1.80708 0.00003 0.00000 -0.00073 -0.00073 1.80634 A26 1.58057 -0.00003 0.00000 -0.00089 -0.00089 1.57968 A27 1.77942 0.00002 0.00000 0.00000 0.00000 1.77943 A28 2.07557 0.00000 0.00000 0.00031 0.00030 2.07588 A29 2.08936 -0.00001 0.00000 0.00023 0.00023 2.08958 A30 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 A31 1.56103 0.00003 0.00000 0.00089 0.00089 1.56191 A32 1.56102 0.00003 0.00000 0.00089 0.00089 1.56191 A33 1.56104 0.00003 0.00000 0.00087 0.00087 1.56191 A34 1.56105 0.00003 0.00000 0.00086 0.00086 1.56191 D1 1.11902 -0.00003 0.00000 0.00130 0.00130 1.12032 D2 -1.64473 -0.00002 0.00000 -0.00059 -0.00059 -1.64532 D3 3.08251 0.00001 0.00000 0.00089 0.00089 3.08341 D4 0.31876 0.00002 0.00000 -0.00100 -0.00100 0.31776 D5 -0.59680 -0.00002 0.00000 0.00269 0.00269 -0.59411 D6 2.92263 0.00000 0.00000 0.00080 0.00080 2.92343 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09418 0.00000 0.00000 0.00004 0.00004 -2.09413 D9 2.17982 0.00000 0.00000 -0.00006 -0.00006 2.17976 D10 -2.17982 0.00000 0.00000 0.00006 0.00006 -2.17976 D11 2.00919 0.00000 0.00000 0.00011 0.00011 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09417 0.00000 0.00000 -0.00004 -0.00004 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00919 0.00000 0.00000 -0.00010 -0.00010 -2.00929 D16 1.84716 0.00002 0.00000 -0.00131 -0.00131 1.84585 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80481 -0.00001 0.00000 0.00037 0.00037 -1.80444 D19 -1.11903 0.00003 0.00000 -0.00130 -0.00130 -1.12032 D20 -3.08252 -0.00001 0.00000 -0.00088 -0.00088 -3.08341 D21 0.59677 0.00002 0.00000 -0.00266 -0.00266 0.59411 D22 1.64473 0.00002 0.00000 0.00059 0.00059 1.64532 D23 -0.31877 -0.00002 0.00000 0.00101 0.00101 -0.31776 D24 -2.92266 0.00000 0.00000 -0.00077 -0.00077 -2.92343 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 2.09418 0.00000 0.00000 -0.00005 -0.00005 2.09413 D27 -2.17982 0.00000 0.00000 0.00005 0.00005 -2.17976 D28 2.17984 0.00000 0.00000 -0.00008 -0.00008 2.17976 D29 -2.00917 0.00000 0.00000 -0.00012 -0.00012 -2.00929 D30 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D31 -2.09416 0.00000 0.00000 0.00003 0.00003 -2.09413 D32 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D33 2.00920 0.00000 0.00000 0.00009 0.00009 2.00929 D34 -1.84715 -0.00002 0.00000 0.00130 0.00130 -1.84585 D35 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D36 1.80480 0.00001 0.00000 -0.00036 -0.00036 1.80444 D37 1.11901 -0.00003 0.00000 0.00131 0.00131 1.12032 D38 -1.64474 -0.00002 0.00000 -0.00058 -0.00058 -1.64532 D39 -0.59679 -0.00002 0.00000 0.00268 0.00268 -0.59411 D40 2.92265 0.00000 0.00000 0.00078 0.00078 2.92343 D41 3.08251 0.00001 0.00000 0.00090 0.00090 3.08341 D42 0.31876 0.00002 0.00000 -0.00100 -0.00100 0.31777 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D44 1.84713 0.00002 0.00000 -0.00129 -0.00129 1.84585 D45 -1.80482 -0.00001 0.00000 0.00038 0.00038 -1.80444 D46 -1.11902 0.00003 0.00000 -0.00131 -0.00131 -1.12032 D47 0.59681 0.00002 0.00000 -0.00270 -0.00270 0.59411 D48 -3.08251 -0.00001 0.00000 -0.00090 -0.00090 -3.08341 D49 1.64473 0.00002 0.00000 0.00059 0.00059 1.64532 D50 -2.92263 0.00000 0.00000 -0.00080 -0.00080 -2.92343 D51 -0.31876 -0.00002 0.00000 0.00100 0.00100 -0.31777 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84715 -0.00002 0.00000 0.00131 0.00131 -1.84585 D54 1.80482 0.00001 0.00000 -0.00038 -0.00038 1.80444 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003871 0.001800 NO RMS Displacement 0.001200 0.001200 NO Predicted change in Energy=-1.314408D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103350 1.220113 -0.176595 2 6 0 1.428451 -0.000045 0.412153 3 6 0 1.103280 -1.220166 -0.176634 4 6 0 -1.103327 -1.220102 -0.176669 5 6 0 -1.428446 0.000037 0.412108 6 6 0 -1.103256 1.220176 -0.176630 7 1 0 1.328505 2.147020 0.344648 8 1 0 1.614911 -0.000067 1.487241 9 1 0 -1.614939 0.000025 1.487191 10 1 0 -1.112894 1.300279 -1.260484 11 1 0 -1.328375 2.147096 0.344607 12 1 0 1.113026 1.300215 -1.260450 13 1 0 1.328383 -2.147102 0.344580 14 1 0 1.112952 -1.300234 -1.260491 15 1 0 -1.112970 -1.300168 -1.260527 16 1 0 -1.328500 -2.147025 0.344537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.440279 1.393234 0.000000 4 C 3.289995 2.871437 2.206608 0.000000 5 C 2.871436 2.856896 2.871437 1.393234 0.000000 6 C 2.206606 2.871436 3.289996 2.440278 1.393234 7 H 1.086990 2.150450 3.414733 4.186059 3.494977 8 H 2.125767 1.091138 2.125767 3.412609 3.227682 9 H 3.412608 3.227682 3.412608 2.125767 1.091138 10 H 2.468396 3.308624 3.526869 2.743550 2.141907 11 H 2.654097 3.494977 4.186059 3.414732 2.150450 12 H 1.086853 2.141908 2.743551 3.526868 3.308624 13 H 3.414733 2.150450 1.086990 2.654100 3.494978 14 H 2.743551 2.141908 1.086853 2.468398 3.308625 15 H 3.526868 3.308624 2.468398 1.086853 2.141908 16 H 4.186059 3.494979 2.654099 1.086990 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654097 0.000000 8 H 3.412608 2.448985 0.000000 9 H 2.125767 3.818226 3.229850 0.000000 10 H 1.086853 3.042015 4.084338 3.080978 0.000000 11 H 1.086990 2.656880 3.818227 2.448986 1.827525 12 H 2.468396 1.827525 3.080978 4.084338 2.225920 13 H 4.186059 4.294122 2.448985 3.818227 4.518905 14 H 3.526869 3.808739 3.080979 4.084339 3.423019 15 H 2.743550 4.518904 4.084339 3.080979 2.600447 16 H 3.414732 5.049604 3.818229 2.448986 3.808738 11 12 13 14 15 11 H 0.000000 12 H 3.042014 0.000000 13 H 5.049604 3.808739 0.000000 14 H 4.518905 2.600450 1.827525 0.000000 15 H 3.808738 3.423018 3.042017 2.225922 0.000000 16 H 4.294122 4.518905 2.656883 3.042016 1.827526 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 -1.103305 1.220142 0.176970 2 6 0 -1.428442 -0.000006 -0.411778 3 6 0 -1.103307 -1.220136 0.177009 4 6 0 1.103301 -1.220137 0.177044 5 6 0 1.428455 -0.000007 -0.411733 6 6 0 1.103301 1.220141 0.177005 7 1 0 -1.328434 2.147056 -0.344273 8 1 0 -1.614902 -0.000023 -1.486866 9 1 0 1.614948 -0.000024 -1.486816 10 1 0 1.112941 1.300244 1.260859 11 1 0 1.328446 2.147055 -0.344232 12 1 0 -1.112979 1.300245 1.260825 13 1 0 -1.328437 -2.147066 -0.344205 14 1 0 -1.112981 -1.300204 1.260866 15 1 0 1.112941 -1.300204 1.260902 16 1 0 1.328446 -2.147067 -0.344162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421817 3.5671785 2.2803488 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 225.1464158975 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: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\BOAT TS\BOAT TRANSITION STATE QST2 SUCCESS DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 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) = -234.543093070 A.U. after 7 cycles NFock= 7 Conv=0.43D-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 0.000005080 0.000001057 -0.000003283 2 6 0.000008014 -0.000000252 0.000008711 3 6 0.000005257 -0.000000803 -0.000003182 4 6 -0.000005224 -0.000000908 -0.000003195 5 6 -0.000008067 -0.000000250 0.000008684 6 6 -0.000005031 0.000001152 -0.000003277 7 1 0.000000056 -0.000006277 -0.000003146 8 1 -0.000001690 -0.000000002 -0.000008994 9 1 0.000001677 -0.000000004 -0.000008973 10 1 -0.000001052 -0.000000603 0.000006498 11 1 -0.000000047 -0.000006271 -0.000003134 12 1 0.000001033 -0.000000622 0.000006498 13 1 0.000000013 0.000006280 -0.000003173 14 1 0.000000981 0.000000623 0.000006556 15 1 -0.000001003 0.000000598 0.000006565 16 1 0.000000003 0.000006280 -0.000003156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008994 RMS 0.000004503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009150 RMS 0.000002880 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03078 0.00196 0.00563 0.00748 0.01044 Eigenvalues --- 0.01100 0.01242 0.01539 0.02303 0.02575 Eigenvalues --- 0.02676 0.02707 0.02813 0.02826 0.03105 Eigenvalues --- 0.04172 0.04583 0.05258 0.05327 0.05368 Eigenvalues --- 0.05973 0.06038 0.06745 0.06819 0.09798 Eigenvalues --- 0.12173 0.12378 0.17081 0.32736 0.33745 Eigenvalues --- 0.37599 0.37847 0.38526 0.38733 0.38796 Eigenvalues --- 0.38797 0.38818 0.38870 0.40204 0.42242 Eigenvalues --- 0.46032 0.54586 Eigenvectors required to have negative eigenvalues: R2 R7 D44 D34 D53 1 -0.51141 0.51139 -0.15669 0.15669 -0.15666 D16 D50 D6 D40 D24 1 0.15666 0.11687 -0.11684 0.11674 -0.11668 RFO step: Lambda0=2.364428098D-13 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005453 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 -0.00002 -0.00002 2.63281 R2 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R7 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R11 2.05386 -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 -0.00002 -0.00002 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06193 R15 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R17 4.20638 0.00000 0.00000 0.00016 0.00016 4.20654 R18 4.20638 0.00000 0.00000 0.00015 0.00015 4.20654 A1 1.80634 0.00000 0.00000 -0.00003 -0.00003 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 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A8 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A9 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A10 1.80634 0.00000 0.00000 -0.00003 -0.00003 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 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A17 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 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 2.08958 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 -0.00001 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A24 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A25 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A26 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57964 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 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A31 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A32 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A33 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A34 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 D1 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D2 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D3 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D4 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D5 -0.59411 0.00000 0.00000 0.00013 0.00013 -0.59399 D6 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00000 0.00000 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84585 0.00000 0.00000 -0.00006 -0.00006 1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D19 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D20 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D21 0.59411 0.00000 0.00000 -0.00013 -0.00013 0.59399 D22 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D23 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D24 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D27 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D28 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D29 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D34 -1.84585 0.00000 0.00000 0.00005 0.00005 -1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D37 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D38 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D39 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D40 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D41 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D42 0.31777 0.00000 0.00000 -0.00005 -0.00005 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84585 0.00000 0.00000 -0.00006 -0.00006 1.84579 D45 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D46 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D47 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D48 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D49 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D50 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D51 -0.31777 0.00000 0.00000 0.00005 0.00005 -0.31772 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84585 0.00000 0.00000 0.00006 0.00006 -1.84579 D54 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.434270D-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 ! ! R17 R(10,12) 2.2259 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4958 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7242 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.939 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9536 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5091 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4258 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2702 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1456 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1456 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4958 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7242 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.939 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5091 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4258 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4958 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5091 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9536 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.939 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4259 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2702 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1457 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1457 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4958 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5091 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9536 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.939 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7242 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4258 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4909 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4909 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4909 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4909 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1897 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2698 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6661 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2066 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0401 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5004 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9849 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.124 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9849 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.124 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7593 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3869 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1897 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6661 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0401 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2699 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2066 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5004 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9848 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8912 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.891 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1241 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) -0.0001 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9849 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) -0.0001 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1239 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7592 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3869 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1898 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2698 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.04 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5005 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6662 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2066 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7593 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3868 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1898 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.04 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6662 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2698 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5004 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2066 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7593 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3868 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103350 1.220113 -0.176595 2 6 0 1.428451 -0.000045 0.412153 3 6 0 1.103280 -1.220166 -0.176634 4 6 0 -1.103327 -1.220102 -0.176669 5 6 0 -1.428446 0.000037 0.412108 6 6 0 -1.103256 1.220176 -0.176630 7 1 0 1.328505 2.147020 0.344648 8 1 0 1.614911 -0.000067 1.487241 9 1 0 -1.614939 0.000025 1.487191 10 1 0 -1.112894 1.300279 -1.260484 11 1 0 -1.328375 2.147096 0.344607 12 1 0 1.113026 1.300215 -1.260450 13 1 0 1.328383 -2.147102 0.344580 14 1 0 1.112952 -1.300234 -1.260491 15 1 0 -1.112970 -1.300168 -1.260527 16 1 0 -1.328500 -2.147025 0.344537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.440279 1.393234 0.000000 4 C 3.289995 2.871437 2.206608 0.000000 5 C 2.871436 2.856896 2.871437 1.393234 0.000000 6 C 2.206606 2.871436 3.289996 2.440278 1.393234 7 H 1.086990 2.150450 3.414733 4.186059 3.494977 8 H 2.125767 1.091138 2.125767 3.412609 3.227682 9 H 3.412608 3.227682 3.412608 2.125767 1.091138 10 H 2.468396 3.308624 3.526869 2.743550 2.141907 11 H 2.654097 3.494977 4.186059 3.414732 2.150450 12 H 1.086853 2.141908 2.743551 3.526868 3.308624 13 H 3.414733 2.150450 1.086990 2.654100 3.494978 14 H 2.743551 2.141908 1.086853 2.468398 3.308625 15 H 3.526868 3.308624 2.468398 1.086853 2.141908 16 H 4.186059 3.494979 2.654099 1.086990 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654097 0.000000 8 H 3.412608 2.448985 0.000000 9 H 2.125767 3.818226 3.229850 0.000000 10 H 1.086853 3.042015 4.084338 3.080978 0.000000 11 H 1.086990 2.656880 3.818227 2.448986 1.827525 12 H 2.468396 1.827525 3.080978 4.084338 2.225920 13 H 4.186059 4.294122 2.448985 3.818227 4.518905 14 H 3.526869 3.808739 3.080979 4.084339 3.423019 15 H 2.743550 4.518904 4.084339 3.080979 2.600447 16 H 3.414732 5.049604 3.818229 2.448986 3.808738 11 12 13 14 15 11 H 0.000000 12 H 3.042014 0.000000 13 H 5.049604 3.808739 0.000000 14 H 4.518905 2.600450 1.827525 0.000000 15 H 3.808738 3.423018 3.042017 2.225922 0.000000 16 H 4.294122 4.518905 2.656883 3.042016 1.827526 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 -1.103305 1.220142 0.176970 2 6 0 -1.428442 -0.000006 -0.411778 3 6 0 -1.103307 -1.220136 0.177009 4 6 0 1.103301 -1.220137 0.177044 5 6 0 1.428455 -0.000007 -0.411733 6 6 0 1.103301 1.220141 0.177005 7 1 0 -1.328434 2.147056 -0.344273 8 1 0 -1.614902 -0.000023 -1.486866 9 1 0 1.614948 -0.000024 -1.486816 10 1 0 1.112941 1.300244 1.260859 11 1 0 1.328446 2.147055 -0.344232 12 1 0 -1.112979 1.300245 1.260825 13 1 0 -1.328437 -2.147066 -0.344205 14 1 0 -1.112981 -1.300204 1.260866 15 1 0 1.112941 -1.300204 1.260902 16 1 0 1.328446 -2.147067 -0.344162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421817 3.5671785 2.2803488 ********************************************************************** 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 -0.52545 -0.47615 -0.44913 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36756 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00841 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 0.67154 0.70485 0.72811 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 -- 0.94168 0.95472 0.98041 1.01384 1.09304 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21871 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53109 1.53250 1.60701 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81254 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05462 2.05797 2.06410 Alpha virt. eigenvalues -- 2.07096 2.13701 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 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 5.092619 0.566544 -0.042818 -0.021191 -0.023317 0.107711 2 C 0.566544 4.723802 0.566544 -0.023317 -0.041572 -0.023317 3 C -0.042818 0.566544 5.092619 0.107710 -0.023317 -0.021191 4 C -0.021191 -0.023317 0.107710 5.092619 0.566544 -0.042818 5 C -0.023317 -0.041572 -0.023317 0.566544 4.723802 0.566544 6 C 0.107711 -0.023317 -0.021191 -0.042818 0.566544 5.092619 7 H 0.364835 -0.025869 0.005211 0.000207 0.000375 -0.007184 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013112 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007184 0.000375 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013112 13 H 0.005211 -0.025869 0.364835 -0.007184 0.000375 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013112 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013112 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000375 -0.007184 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013112 -0.007184 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000375 -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 0.001183 5 C 0.000375 -0.001129 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007184 0.000339 -0.054237 0.370465 0.364835 -0.013112 7 H 0.567531 -0.007039 0.000054 0.000861 -0.001472 -0.041537 8 H -0.007039 0.617641 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617641 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001472 0.000054 -0.007039 -0.041537 0.567531 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575632 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 0.005000 15 H -0.000008 -0.000051 0.005751 0.005000 -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 0.000375 3 C 0.364835 0.370465 -0.013112 -0.007184 4 C -0.007184 -0.013112 0.370465 0.364835 5 C 0.000375 -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 0.005000 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005000 -0.000174 -0.000008 13 H 0.567531 -0.041537 0.000861 -0.001472 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575632 -0.041537 16 H -0.001472 0.000861 -0.041537 0.567531 Mulliken charges: 1 1 C -0.338319 2 C -0.020188 3 C -0.338318 4 C -0.338319 5 C -0.020187 6 C -0.338319 7 H 0.144298 8 H 0.117058 9 H 0.117058 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 -0.048435 2 C 0.096871 3 C -0.048435 4 C -0.048435 5 C 0.096871 6 C -0.048435 Electronic spatial extent (au): = 605.5340 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= -42.4845 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 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= 1.2144 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5294 XZZ= -0.0001 YZZ= 0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1287 YYYY= -319.1253 ZZZZ= -94.8292 XXXY= 0.0000 XXXZ= -0.0031 YYYX= 0.0000 YYYZ= 0.0018 ZZZX= -0.0022 ZZZY= 0.0019 XXYY= -119.4760 XXZZ= -79.0143 YYZZ= -70.2661 XXYZ= 0.0007 YYXZ= -0.0008 ZZXY= 0.0000 N-N= 2.251464158975D+02 E-N=-9.924402219791D+02 KE= 2.321693633314D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RB3LYP|6-31G(d)|C6H10|HS3911|12-Mar -2014|0||# opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity||Tit le Card Required||0,1|C,1.1033496232,1.2201129236,-0.1765953259|C,1.42 84509401,-0.0000448767,0.4121526541|C,1.1032804503,-1.2201655939,-0.17 66343089|C,-1.1033272419,-1.2201016994,-0.1766693204|C,-1.4284455311,0 .0000372736,0.4121083673|C,-1.1032561471,1.2201762849,-0.1766296806|H, 1.328505284,2.1470198808,0.3446481988|H,1.6149111145,-0.0000673036,1.4 87240954|H,-1.6149388346,0.0000252908,1.487190894|H,-1.1128942625,1.30 02789726,-1.2604843678|H,-1.3283746903,2.1470962924,0.3446066221|H,1.1 130261316,1.3002154086,-1.2604496889|H,1.3283831012,-2.1471018315,0.34 45800548|H,1.112952425,-1.3002341197,-1.260491287|H,-1.1129695316,-1.3 001684224,-1.2605267132|H,-1.3284998307,-2.1470254803,0.3445369477||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-234.5430931|RMSD=4.271e-009|RMSF= 4.503e-006|Dipole=0.,0.0000005,-0.0241262|Quadrupole=-3.4172081,1.7245 753,1.6926328,0.000148,-0.0000797,0.0000007|PG=C01 [X(C6H10)]||@ THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 15:41:06 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\BOAT TS\BOAT TRANSITION STATE QST2 SUCCESS DFT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1033496232,1.2201129236,-0.1765953259 C,0,1.4284509401,-0.0000448767,0.4121526541 C,0,1.1032804503,-1.2201655939,-0.1766343089 C,0,-1.1033272419,-1.2201016994,-0.1766693204 C,0,-1.4284455311,0.0000372736,0.4121083673 C,0,-1.1032561471,1.2201762849,-0.1766296806 H,0,1.328505284,2.1470198808,0.3446481988 H,0,1.6149111145,-0.0000673036,1.487240954 H,0,-1.6149388346,0.0000252908,1.487190894 H,0,-1.1128942625,1.3002789726,-1.2604843678 H,0,-1.3283746903,2.1470962924,0.3446066221 H,0,1.1130261316,1.3002154086,-1.2604496889 H,0,1.3283831012,-2.1471018315,0.3445800548 H,0,1.112952425,-1.3002341197,-1.260491287 H,0,-1.1129695316,-1.3001684224,-1.2605267132 H,0,-1.3284998307,-2.1470254803,0.3445369477 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! R17 R(10,12) 2.2259 calculate D2E/DX2 analytically ! ! R18 R(14,15) 2.2259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4958 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7242 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.939 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9536 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5091 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4258 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2702 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1456 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1456 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4958 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7242 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.939 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9537 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5091 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4258 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4958 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5091 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9536 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.939 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7242 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4259 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2702 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1457 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1457 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4958 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5091 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9536 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.939 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7242 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4258 calculate D2E/DX2 analytically ! ! A31 A(6,10,12) 89.4909 calculate D2E/DX2 analytically ! ! A32 A(1,12,10) 89.4909 calculate D2E/DX2 analytically ! ! A33 A(3,14,15) 89.4909 calculate D2E/DX2 analytically ! ! A34 A(4,15,14) 89.4909 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1897 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2698 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6661 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2066 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0401 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5004 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9849 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8911 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8911 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.124 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9849 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.124 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,10) 105.7593 calculate D2E/DX2 analytically ! ! D17 D(6,1,12,10) 0.0 calculate D2E/DX2 analytically ! ! D18 D(7,1,12,10) -103.3869 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -64.1897 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,13) -176.6661 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,14) 34.0401 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) 94.2699 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,13) -18.2066 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,14) -167.5004 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,15) 119.9848 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,16) -124.8912 calculate D2E/DX2 analytically ! ! D28 D(13,3,4,5) 124.891 calculate D2E/DX2 analytically ! ! D29 D(13,3,4,15) -115.1241 calculate D2E/DX2 analytically ! ! D30 D(13,3,4,16) -0.0001 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) -119.9849 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,15) -0.0001 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,16) 115.1239 calculate D2E/DX2 analytically ! ! D34 D(2,3,14,15) -105.7592 calculate D2E/DX2 analytically ! ! D35 D(4,3,14,15) 0.0 calculate D2E/DX2 analytically ! ! D36 D(13,3,14,15) 103.3869 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 64.1898 calculate D2E/DX2 analytically ! ! D38 D(3,4,5,9) -94.2698 calculate D2E/DX2 analytically ! ! D39 D(15,4,5,6) -34.04 calculate D2E/DX2 analytically ! ! D40 D(15,4,5,9) 167.5005 calculate D2E/DX2 analytically ! ! D41 D(16,4,5,6) 176.6662 calculate D2E/DX2 analytically ! ! D42 D(16,4,5,9) 18.2066 calculate D2E/DX2 analytically ! ! D43 D(3,4,15,14) 0.0 calculate D2E/DX2 analytically ! ! D44 D(5,4,15,14) 105.7593 calculate D2E/DX2 analytically ! ! D45 D(16,4,15,14) -103.3868 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,1) -64.1898 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,10) 34.04 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,11) -176.6662 calculate D2E/DX2 analytically ! ! D49 D(9,5,6,1) 94.2698 calculate D2E/DX2 analytically ! ! D50 D(9,5,6,10) -167.5004 calculate D2E/DX2 analytically ! ! D51 D(9,5,6,11) -18.2066 calculate D2E/DX2 analytically ! ! D52 D(1,6,10,12) 0.0 calculate D2E/DX2 analytically ! ! D53 D(5,6,10,12) -105.7593 calculate D2E/DX2 analytically ! ! D54 D(11,6,10,12) 103.3868 calculate D2E/DX2 analytically ! ! D55 D(6,10,12,1) 0.0 calculate D2E/DX2 analytically ! ! D56 D(3,14,15,4) -0.0001 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103350 1.220113 -0.176595 2 6 0 1.428451 -0.000045 0.412153 3 6 0 1.103280 -1.220166 -0.176634 4 6 0 -1.103327 -1.220102 -0.176669 5 6 0 -1.428446 0.000037 0.412108 6 6 0 -1.103256 1.220176 -0.176630 7 1 0 1.328505 2.147020 0.344648 8 1 0 1.614911 -0.000067 1.487241 9 1 0 -1.614939 0.000025 1.487191 10 1 0 -1.112894 1.300279 -1.260484 11 1 0 -1.328375 2.147096 0.344607 12 1 0 1.113026 1.300215 -1.260450 13 1 0 1.328383 -2.147102 0.344580 14 1 0 1.112952 -1.300234 -1.260491 15 1 0 -1.112970 -1.300168 -1.260527 16 1 0 -1.328500 -2.147025 0.344537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393234 0.000000 3 C 2.440279 1.393234 0.000000 4 C 3.289995 2.871437 2.206608 0.000000 5 C 2.871436 2.856896 2.871437 1.393234 0.000000 6 C 2.206606 2.871436 3.289996 2.440278 1.393234 7 H 1.086990 2.150450 3.414733 4.186059 3.494977 8 H 2.125767 1.091138 2.125767 3.412609 3.227682 9 H 3.412608 3.227682 3.412608 2.125767 1.091138 10 H 2.468396 3.308624 3.526869 2.743550 2.141907 11 H 2.654097 3.494977 4.186059 3.414732 2.150450 12 H 1.086853 2.141908 2.743551 3.526868 3.308624 13 H 3.414733 2.150450 1.086990 2.654100 3.494978 14 H 2.743551 2.141908 1.086853 2.468398 3.308625 15 H 3.526868 3.308624 2.468398 1.086853 2.141908 16 H 4.186059 3.494979 2.654099 1.086990 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654097 0.000000 8 H 3.412608 2.448985 0.000000 9 H 2.125767 3.818226 3.229850 0.000000 10 H 1.086853 3.042015 4.084338 3.080978 0.000000 11 H 1.086990 2.656880 3.818227 2.448986 1.827525 12 H 2.468396 1.827525 3.080978 4.084338 2.225920 13 H 4.186059 4.294122 2.448985 3.818227 4.518905 14 H 3.526869 3.808739 3.080979 4.084339 3.423019 15 H 2.743550 4.518904 4.084339 3.080979 2.600447 16 H 3.414732 5.049604 3.818229 2.448986 3.808738 11 12 13 14 15 11 H 0.000000 12 H 3.042014 0.000000 13 H 5.049604 3.808739 0.000000 14 H 4.518905 2.600450 1.827525 0.000000 15 H 3.808738 3.423018 3.042017 2.225922 0.000000 16 H 4.294122 4.518905 2.656883 3.042016 1.827526 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 -1.103305 1.220142 0.176970 2 6 0 -1.428442 -0.000006 -0.411778 3 6 0 -1.103307 -1.220136 0.177009 4 6 0 1.103301 -1.220137 0.177044 5 6 0 1.428455 -0.000007 -0.411733 6 6 0 1.103301 1.220141 0.177005 7 1 0 -1.328434 2.147056 -0.344273 8 1 0 -1.614902 -0.000023 -1.486866 9 1 0 1.614948 -0.000024 -1.486816 10 1 0 1.112941 1.300244 1.260859 11 1 0 1.328446 2.147055 -0.344232 12 1 0 -1.112979 1.300245 1.260825 13 1 0 -1.328437 -2.147066 -0.344205 14 1 0 -1.112981 -1.300204 1.260866 15 1 0 1.112941 -1.300204 1.260902 16 1 0 1.328446 -2.147067 -0.344162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421817 3.5671785 2.2803488 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 225.1464158975 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: "\\ic.ac.uk\homes\hs3911\Desktop\PHYSICAL COMPUTATIONS\BOAT TS\BOAT TRANSITION STATE QST2 SUCCESS DFT.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) = -234.543093070 A.U. after 1 cycles NFock= 1 Conv=0.23D-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= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.16D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 69.67 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 -- -10.18443 -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 -0.52545 -0.47615 -0.44913 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36756 -0.35434 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00841 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 0.67154 0.70485 0.72811 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 -- 0.94168 0.95472 0.98041 1.01384 1.09304 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21871 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53109 1.53250 1.60701 1.64514 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81254 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96338 2.01947 2.05462 2.05797 2.06410 Alpha virt. eigenvalues -- 2.07096 2.13701 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50913 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58140 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 5.092619 0.566544 -0.042818 -0.021191 -0.023317 0.107711 2 C 0.566544 4.723802 0.566544 -0.023317 -0.041572 -0.023317 3 C -0.042818 0.566544 5.092619 0.107710 -0.023317 -0.021191 4 C -0.021191 -0.023317 0.107710 5.092619 0.566544 -0.042818 5 C -0.023317 -0.041572 -0.023317 0.566544 4.723802 0.566544 6 C 0.107711 -0.023317 -0.021191 -0.042818 0.566544 5.092619 7 H 0.364835 -0.025869 0.005211 0.000207 0.000375 -0.007184 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001129 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013112 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007184 0.000375 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035404 -0.008936 0.001183 -0.001341 -0.013112 13 H 0.005211 -0.025869 0.364835 -0.007184 0.000375 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013112 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013112 0.370465 -0.035404 -0.008936 16 H 0.000207 0.000375 -0.007184 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013112 -0.007184 0.370465 2 C -0.025869 0.377111 -0.001129 -0.001341 0.000375 -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 0.001183 5 C 0.000375 -0.001129 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007184 0.000339 -0.054237 0.370465 0.364835 -0.013112 7 H 0.567531 -0.007039 0.000054 0.000861 -0.001472 -0.041537 8 H -0.007039 0.617641 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617641 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001472 0.000054 -0.007039 -0.041537 0.567531 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575632 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 0.005000 15 H -0.000008 -0.000051 0.005751 0.005000 -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 0.000375 3 C 0.364835 0.370465 -0.013112 -0.007184 4 C -0.007184 -0.013112 0.370465 0.364835 5 C 0.000375 -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 0.005000 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005000 -0.000174 -0.000008 13 H 0.567531 -0.041537 0.000861 -0.001472 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575632 -0.041537 16 H -0.001472 0.000861 -0.041537 0.567531 Mulliken charges: 1 1 C -0.338318 2 C -0.020188 3 C -0.338319 4 C -0.338319 5 C -0.020187 6 C -0.338318 7 H 0.144298 8 H 0.117058 9 H 0.117058 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 -0.048435 2 C 0.096871 3 C -0.048436 4 C -0.048436 5 C 0.096871 6 C -0.048435 APT charges: 1 1 C 0.081462 2 C -0.122107 3 C 0.081462 4 C 0.081462 5 C -0.122107 6 C 0.081462 7 H -0.008569 8 H 0.004151 9 H 0.004151 10 H -0.013915 11 H -0.008569 12 H -0.013915 13 H -0.008569 14 H -0.013915 15 H -0.013915 16 H -0.008569 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058978 2 C -0.117956 3 C 0.058978 4 C 0.058978 5 C -0.117955 6 C 0.058978 Electronic spatial extent (au): = 605.5340 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= -42.4845 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5963 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= 1.2144 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5294 XZZ= -0.0001 YZZ= 0.0001 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1287 YYYY= -319.1253 ZZZZ= -94.8292 XXXY= 0.0000 XXXZ= -0.0031 YYYX= 0.0000 YYYZ= 0.0018 ZZZX= -0.0022 ZZZY= 0.0019 XXYY= -119.4760 XXZZ= -79.0143 YYZZ= -70.2661 XXYZ= 0.0007 YYXZ= -0.0008 ZZXY= 0.0000 N-N= 2.251464158975D+02 E-N=-9.924402221594D+02 KE= 2.321693634484D+02 Exact polarizability: 72.801 0.000 80.964 0.000 0.000 55.245 Approx polarizability: 124.884 0.000 140.152 0.001 -0.001 81.668 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 --- -530.3733 -8.3368 -0.0009 -0.0005 0.0005 15.4634 Low frequencies --- 17.6062 135.6167 261.7080 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5755592 1.2073715 0.5198186 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 -- -530.3733 135.5608 261.7080 Red. masses -- 9.1579 2.2437 6.7704 Frc consts -- 1.5178 0.0243 0.2732 IR Inten -- 0.3356 0.0000 0.2876 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 0.01 0.01 -0.04 0.16 0.35 -0.01 -0.01 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.14 0.00 0.03 3 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 0.35 0.01 -0.01 4 6 0.43 0.03 -0.01 -0.01 0.04 0.16 -0.35 0.01 -0.01 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 -0.14 0.00 0.03 6 6 -0.43 0.03 0.01 0.01 0.04 -0.16 -0.35 -0.01 -0.01 7 1 0.20 -0.01 0.02 -0.04 0.04 0.33 0.28 -0.02 -0.01 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.20 0.00 0.01 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 -0.20 0.00 0.01 10 1 0.15 0.03 0.02 0.11 0.22 -0.17 -0.14 0.02 -0.01 11 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 -0.28 -0.02 -0.01 12 1 -0.15 0.03 0.02 0.11 -0.22 0.17 0.14 0.02 -0.01 13 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 0.28 0.02 -0.01 14 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 0.14 -0.02 -0.01 15 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 -0.14 -0.02 -0.01 16 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 339.3103 384.8929 401.5928 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2909 1.9956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 0.05 -0.07 0.00 0.09 -0.01 0.09 -0.03 2 6 0.00 0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 3 6 0.21 0.16 -0.05 -0.07 0.00 0.09 -0.01 -0.09 -0.03 4 6 0.21 -0.16 0.05 -0.07 0.00 -0.09 -0.01 0.09 0.03 5 6 0.00 -0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 6 6 -0.21 -0.16 -0.05 -0.07 0.00 -0.09 -0.01 -0.09 0.03 7 1 -0.24 0.15 0.04 -0.02 0.00 0.08 0.02 -0.04 -0.28 8 1 0.00 0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 9 1 0.00 -0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 10 1 -0.21 -0.16 -0.05 -0.25 0.05 -0.09 -0.08 -0.37 0.05 11 1 -0.24 -0.15 -0.04 -0.02 0.00 -0.08 0.02 0.04 0.28 12 1 -0.21 0.16 0.05 -0.25 -0.05 0.09 -0.08 0.37 -0.05 13 1 0.24 0.15 -0.04 -0.02 0.00 0.08 0.02 0.04 -0.28 14 1 0.21 0.16 -0.05 -0.25 0.05 0.09 -0.08 -0.37 -0.05 15 1 0.21 -0.16 0.05 -0.25 -0.05 -0.09 -0.08 0.37 0.05 16 1 0.24 -0.15 0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 7 8 9 A A A Frequencies -- 403.9675 437.1341 747.4833 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.05 -0.03 0.09 -0.02 0.00 0.03 -0.01 2 6 0.16 0.00 -0.12 0.11 0.00 0.08 0.13 0.00 0.00 3 6 -0.04 0.04 0.05 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 4 6 0.04 0.04 0.05 0.03 -0.09 -0.02 0.00 -0.03 -0.01 5 6 -0.16 0.00 -0.12 -0.11 0.00 0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 0.05 0.03 0.09 -0.02 0.00 0.03 -0.01 7 1 0.07 0.02 0.12 0.01 -0.03 -0.25 -0.38 0.02 0.13 8 1 0.49 0.00 -0.17 0.30 0.00 0.05 -0.23 0.00 0.06 9 1 -0.49 0.00 -0.17 -0.30 0.00 0.05 0.23 0.00 0.06 10 1 0.17 -0.19 0.06 0.11 0.32 -0.04 -0.22 -0.08 -0.01 11 1 -0.07 0.02 0.12 -0.01 -0.03 -0.25 0.38 0.02 0.13 12 1 -0.17 -0.19 0.06 -0.11 0.32 -0.04 0.22 -0.08 -0.01 13 1 0.07 -0.02 0.12 0.01 0.03 -0.25 -0.38 -0.02 0.13 14 1 -0.17 0.19 0.06 -0.11 -0.32 -0.04 0.22 0.08 -0.01 15 1 0.17 0.19 0.06 0.11 -0.32 -0.04 -0.22 0.08 -0.01 16 1 -0.07 -0.02 0.12 -0.01 0.03 -0.25 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 769.4344 783.1867 831.6978 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6956 1.6993 23.3348 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 2 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 4 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 5 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 7 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 8 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 11 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 12 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 13 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 14 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 15 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 16 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 13 14 15 A A A Frequencies -- 864.9127 960.6790 981.9109 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5240 0.5783 0.7020 IR Inten -- 0.0000 0.0000 2.4282 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 0.01 -0.01 0.03 -0.04 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.08 0.00 -0.01 3 6 0.00 0.02 0.06 -0.01 -0.01 -0.03 -0.04 0.02 0.01 4 6 0.00 -0.02 -0.06 -0.01 0.01 0.03 0.04 0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.08 0.00 -0.01 6 6 0.00 -0.02 0.06 0.01 0.01 -0.03 0.04 -0.02 0.01 7 1 -0.30 0.08 0.17 -0.20 -0.17 -0.16 0.35 0.02 -0.07 8 1 0.00 -0.11 0.00 0.00 0.22 0.00 -0.27 0.00 0.06 9 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.27 0.00 0.06 10 1 0.29 0.16 0.04 0.22 -0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 -0.17 -0.20 0.17 0.16 -0.35 0.02 -0.07 12 1 0.29 -0.16 -0.04 0.22 0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 -0.17 0.20 -0.17 0.16 0.35 -0.02 -0.07 14 1 -0.29 -0.16 0.04 -0.22 0.28 -0.01 0.28 -0.02 0.00 15 1 -0.29 0.16 -0.04 -0.22 -0.28 0.01 -0.28 -0.02 0.00 16 1 0.30 -0.08 0.17 0.20 0.17 -0.16 -0.35 -0.02 -0.07 16 17 18 A A A Frequencies -- 989.4076 1013.0566 1020.1818 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2425 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 0.07 -0.04 -0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 -0.01 0.00 3 6 -0.01 -0.02 -0.03 0.07 0.04 -0.01 0.07 -0.01 0.00 4 6 0.01 -0.02 -0.03 0.07 -0.04 0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 0.01 0.00 6 6 -0.01 -0.02 0.03 0.07 0.04 0.01 -0.07 0.01 0.00 7 1 -0.16 -0.17 -0.16 -0.37 -0.15 -0.03 0.33 0.07 -0.03 8 1 0.00 0.27 0.00 0.20 0.00 -0.01 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.20 0.00 0.01 0.00 0.01 0.00 10 1 -0.24 0.27 0.01 -0.25 0.01 0.01 0.36 -0.01 0.01 11 1 0.16 -0.17 -0.16 -0.37 0.15 0.03 0.33 -0.07 0.03 12 1 0.24 0.27 0.01 -0.25 -0.01 -0.01 0.36 0.01 -0.01 13 1 0.16 -0.17 0.16 -0.37 0.15 -0.03 -0.33 0.07 0.03 14 1 -0.24 0.27 -0.01 -0.25 0.01 -0.01 -0.36 0.01 0.01 15 1 0.24 0.27 -0.01 -0.25 -0.01 0.01 -0.36 -0.01 -0.01 16 1 -0.16 -0.17 0.16 -0.37 -0.15 0.03 -0.33 -0.07 -0.03 19 20 21 A A A Frequencies -- 1037.4174 1040.7546 1080.0403 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1735 42.6353 0.0339 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 3 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 -0.01 0.08 -0.01 4 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.01 0.08 -0.01 5 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 6 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.01 -0.08 -0.01 7 1 0.11 0.25 0.21 -0.13 0.18 0.20 -0.13 -0.16 -0.10 8 1 0.34 0.00 -0.07 0.45 0.00 -0.09 0.43 0.00 -0.03 9 1 -0.34 0.00 -0.07 0.45 0.00 0.09 -0.42 0.00 -0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 0.01 -0.31 0.03 -0.03 11 1 -0.11 0.25 0.21 -0.13 -0.18 -0.20 0.13 -0.16 -0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 -0.01 0.31 0.03 -0.03 13 1 0.11 -0.25 0.21 -0.13 -0.18 0.20 -0.13 0.16 -0.10 14 1 0.24 0.08 0.00 0.20 0.07 -0.01 0.31 -0.03 -0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 0.01 -0.31 -0.03 -0.03 16 1 -0.11 -0.25 0.21 -0.13 0.18 -0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1081.3056 1284.8488 1286.6861 Red. masses -- 1.3311 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2354 0.8672 0.2276 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 2 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 5 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 7 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 8 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 0.18 9 1 -0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 -0.18 10 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 -0.04 0.43 0.07 11 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 12 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 -0.04 -0.43 -0.07 13 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 14 1 -0.37 0.09 0.02 0.18 -0.21 0.04 -0.04 0.43 -0.07 15 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 -0.04 -0.43 0.07 16 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 25 26 27 A A A Frequencies -- 1293.9512 1305.2618 1447.7178 Red. masses -- 2.0194 1.2586 1.3209 Frc consts -- 1.9921 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 2 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 4 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 5 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 7 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 8 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 11 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 12 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 13 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 14 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 15 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.1373 1542.4926 1556.7198 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3410 5.4699 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.01 -0.07 -0.04 -0.01 -0.06 -0.04 2 6 0.00 0.08 0.00 0.02 0.00 0.04 0.02 0.00 0.03 3 6 0.01 0.01 -0.02 -0.01 0.07 -0.04 -0.01 0.06 -0.04 4 6 0.01 -0.01 0.02 -0.01 -0.07 0.04 0.01 0.06 -0.04 5 6 0.00 -0.08 0.00 0.02 0.00 -0.04 -0.02 0.00 0.03 6 6 -0.01 -0.01 -0.02 -0.01 0.07 0.04 0.01 -0.06 -0.04 7 1 -0.03 -0.20 -0.31 0.03 0.16 0.34 0.02 0.16 0.33 8 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.04 9 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 0.04 10 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 0.07 0.31 -0.06 11 1 -0.03 0.20 0.31 0.03 -0.16 -0.34 -0.02 0.16 0.33 12 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 -0.07 0.31 -0.06 13 1 0.03 -0.19 0.31 0.03 -0.16 0.34 0.02 -0.16 0.33 14 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 -0.07 -0.31 -0.06 15 1 -0.05 0.28 0.03 -0.05 0.31 0.07 0.07 -0.31 -0.06 16 1 0.03 0.19 -0.31 0.03 0.16 -0.34 -0.02 -0.16 0.33 31 32 33 A A A Frequencies -- 1575.2153 1639.2731 3134.9558 Red. masses -- 1.8792 3.4706 1.0843 Frc consts -- 2.7473 5.4949 6.2788 IR Inten -- 0.2023 0.0000 8.5657 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.01 0.00 0.06 3 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 -0.01 0.00 4 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 0.01 0.00 -0.06 6 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 -0.01 0.00 7 1 -0.05 0.05 0.26 0.01 0.01 -0.20 0.02 -0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 -0.12 0.00 0.67 10 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 0.03 11 1 0.05 0.05 0.26 0.01 -0.01 0.20 0.02 0.10 -0.06 12 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 -0.03 13 1 0.05 0.05 -0.26 -0.01 0.01 0.20 0.02 0.10 0.06 14 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 0.03 16 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 0.02 -0.10 -0.06 34 35 36 A A A Frequencies -- 3138.1610 3147.7824 3151.7571 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2989 6.1780 6.2127 IR Inten -- 33.3450 0.0000 10.7340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 2 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 4 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 5 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 7 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 8 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 9 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 10 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 11 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 12 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 13 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 14 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 15 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 37 38 39 A A A Frequencies -- 3157.2561 3162.8863 3226.1089 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2455 6.8468 IR Inten -- 31.5534 5.2558 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 4 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 7 1 -0.07 0.29 -0.17 0.06 -0.28 0.17 -0.08 0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 10 1 0.00 0.02 0.37 0.01 -0.02 -0.36 0.00 0.03 0.31 11 1 0.07 0.29 -0.17 -0.06 -0.28 0.17 -0.08 -0.33 0.19 12 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.31 13 1 0.07 0.29 0.17 0.06 0.28 0.17 0.08 0.33 0.19 14 1 0.00 0.02 -0.37 -0.01 0.02 -0.36 0.00 -0.03 0.31 15 1 0.00 0.02 -0.37 0.01 0.02 -0.36 0.00 0.03 -0.31 16 1 -0.07 0.29 0.17 -0.06 0.28 0.17 0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2034 3237.4231 3241.1976 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2069 14.5847 48.4603 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 4 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 8 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 9 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 10 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 11 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 12 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 14 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27361 505.92961 791.43207 X 1.00000 0.00000 -0.00002 Y 0.00000 1.00000 0.00002 Z 0.00002 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17120 0.10944 Rotational constants (GHZ): 4.44218 3.56718 2.28035 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.4 (Joules/Mol) 88.32276 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.04 376.54 488.19 553.77 577.80 (Kelvin) 581.22 628.94 1075.46 1107.04 1126.83 1196.63 1244.41 1382.20 1412.75 1423.54 1457.56 1467.81 1492.61 1497.41 1553.94 1555.76 1848.61 1851.25 1861.70 1877.98 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.50 4515.11 4528.95 4534.67 4542.58 4550.68 4641.65 4643.22 4657.92 4663.35 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111342 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431751 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.556 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611640D-51 -51.213504 -117.923451 Total V=0 0.336862D+14 13.527452 31.148110 Vib (Bot) 0.144941D-63 -63.838809 -146.994290 Vib (Bot) 1 0.150173D+01 0.176591 0.406616 Vib (Bot) 2 0.741545D+00 -0.129863 -0.299020 Vib (Bot) 3 0.547481D+00 -0.261631 -0.602428 Vib (Bot) 4 0.468142D+00 -0.329622 -0.758983 Vib (Bot) 5 0.443306D+00 -0.353297 -0.813496 Vib (Bot) 6 0.439930D+00 -0.356617 -0.821140 Vib (Bot) 7 0.396365D+00 -0.401904 -0.925419 Vib (V=0) 0.798265D+01 0.902147 2.077271 Vib (V=0) 1 0.208278D+01 0.318643 0.733703 Vib (V=0) 2 0.139436D+01 0.144376 0.332439 Vib (V=0) 3 0.124144D+01 0.093926 0.216273 Vib (V=0) 4 0.118495D+01 0.073700 0.169701 Vib (V=0) 5 0.116822D+01 0.067525 0.155482 Vib (V=0) 6 0.116599D+01 0.066694 0.153568 Vib (V=0) 7 0.113805D+01 0.056161 0.129315 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144380D+06 5.159508 11.880205 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005071 0.000001053 -0.000003295 2 6 0.000008022 -0.000000197 0.000008713 3 6 0.000005249 -0.000000808 -0.000003202 4 6 -0.000005229 -0.000000895 -0.000003209 5 6 -0.000008057 -0.000000194 0.000008676 6 6 -0.000005034 0.000001131 -0.000003283 7 1 0.000000055 -0.000006287 -0.000003147 8 1 -0.000001689 -0.000000010 -0.000008989 9 1 0.000001677 -0.000000012 -0.000008971 10 1 -0.000001051 -0.000000605 0.000006517 11 1 -0.000000044 -0.000006282 -0.000003138 12 1 0.000001034 -0.000000626 0.000006516 13 1 0.000000020 0.000006259 -0.000003160 14 1 0.000000982 0.000000620 0.000006552 15 1 -0.000001003 0.000000594 0.000006564 16 1 -0.000000002 0.000006260 -0.000003145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008989 RMS 0.000004502 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009144 RMS 0.000002880 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03040 0.00182 0.00541 0.00707 0.00940 Eigenvalues --- 0.01007 0.01247 0.01525 0.02172 0.02422 Eigenvalues --- 0.02452 0.02539 0.02634 0.02653 0.02870 Eigenvalues --- 0.04081 0.04515 0.05136 0.05194 0.05267 Eigenvalues --- 0.05758 0.05827 0.06285 0.06347 0.09648 Eigenvalues --- 0.12037 0.12238 0.16240 0.30647 0.31628 Eigenvalues --- 0.34586 0.34923 0.35772 0.35989 0.35995 Eigenvalues --- 0.36080 0.36110 0.36370 0.37293 0.39964 Eigenvalues --- 0.42965 0.51423 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D44 D16 1 0.51635 -0.51635 0.15726 -0.15726 0.15726 D53 D6 D24 D50 D40 1 -0.15726 -0.11624 -0.11624 0.11624 0.11624 Angle between quadratic step and forces= 68.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005503 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 -0.00002 -0.00002 2.63281 R2 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16988 0.00001 0.00000 0.00034 0.00034 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00002 -0.00002 2.63281 R11 2.05386 -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 -0.00002 -0.00002 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05386 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R17 4.20638 0.00000 0.00000 0.00015 0.00015 4.20653 R18 4.20638 0.00000 0.00000 0.00015 0.00015 4.20653 A1 1.80634 0.00000 0.00000 -0.00003 -0.00003 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 1.57968 0.00000 0.00000 -0.00005 -0.00005 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A9 2.04458 0.00000 0.00000 0.00002 0.00002 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 1.57968 0.00000 0.00000 -0.00005 -0.00005 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 1.57968 0.00000 0.00000 -0.00005 -0.00005 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 2.08958 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 -0.00001 0.00000 0.00000 0.00000 2.13401 A23 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A24 2.04458 0.00000 0.00000 0.00002 0.00002 2.04459 A25 1.80634 0.00000 0.00000 -0.00003 -0.00003 1.80632 A26 1.57968 0.00000 0.00000 -0.00005 -0.00005 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 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A31 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A32 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A33 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 A34 1.56191 0.00000 0.00000 0.00005 0.00005 1.56196 D1 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D2 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D3 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D4 0.31776 0.00000 0.00000 -0.00005 -0.00005 0.31772 D5 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D6 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D9 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D10 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D11 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09413 0.00000 0.00000 -0.00001 -0.00001 2.09413 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D16 1.84585 0.00000 0.00000 -0.00005 -0.00005 1.84579 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D19 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D20 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D21 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D22 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D23 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D24 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 2.09413 0.00000 0.00000 0.00000 0.00000 2.09413 D27 -2.17976 0.00000 0.00000 0.00000 0.00000 -2.17976 D28 2.17976 0.00000 0.00000 0.00000 0.00000 2.17976 D29 -2.00929 0.00000 0.00000 -0.00001 -0.00001 -2.00930 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -2.09413 0.00000 0.00000 0.00001 0.00001 -2.09413 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.00929 0.00000 0.00000 0.00001 0.00001 2.00930 D34 -1.84585 0.00000 0.00000 0.00005 0.00005 -1.84579 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D37 1.12032 0.00000 0.00000 0.00006 0.00006 1.12038 D38 -1.64532 0.00000 0.00000 -0.00003 -0.00003 -1.64535 D39 -0.59411 0.00000 0.00000 0.00012 0.00012 -0.59399 D40 2.92343 0.00000 0.00000 0.00004 0.00004 2.92347 D41 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D42 0.31777 0.00000 0.00000 -0.00005 -0.00005 0.31772 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 1.84585 0.00000 0.00000 -0.00005 -0.00005 1.84579 D45 -1.80444 0.00000 0.00000 0.00002 0.00002 -1.80442 D46 -1.12032 0.00000 0.00000 -0.00006 -0.00006 -1.12038 D47 0.59411 0.00000 0.00000 -0.00012 -0.00012 0.59399 D48 -3.08341 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D49 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D50 -2.92343 0.00000 0.00000 -0.00004 -0.00004 -2.92347 D51 -0.31777 0.00000 0.00000 0.00005 0.00005 -0.31772 D52 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D53 -1.84585 0.00000 0.00000 0.00006 0.00006 -1.84579 D54 1.80444 0.00000 0.00000 -0.00002 -0.00002 1.80442 D55 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D56 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000172 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.502740D-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 ! ! R17 R(10,12) 2.2259 -DE/DX = 0.0 ! ! R18 R(14,15) 2.2259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4958 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7242 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.939 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9536 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5091 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4258 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2702 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1456 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1456 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4958 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7242 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.939 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5091 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4258 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4958 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5091 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9536 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.939 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7242 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4259 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2702 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1457 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1457 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4958 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5091 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9536 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.939 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7242 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4258 -DE/DX = 0.0 ! ! A31 A(6,10,12) 89.4909 -DE/DX = 0.0 ! ! A32 A(1,12,10) 89.4909 -DE/DX = 0.0 ! ! A33 A(3,14,15) 89.4909 -DE/DX = 0.0 ! ! A34 A(4,15,14) 89.4909 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1897 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2698 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6661 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2066 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0401 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5004 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9849 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8911 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8911 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.124 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9849 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.124 -DE/DX = 0.0 ! ! D16 D(2,1,12,10) 105.7593 -DE/DX = 0.0 ! ! D17 D(6,1,12,10) 0.0 -DE/DX = 0.0 ! ! D18 D(7,1,12,10) -103.3869 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -64.1897 -DE/DX = 0.0 ! ! D20 D(1,2,3,13) -176.6661 -DE/DX = 0.0 ! ! D21 D(1,2,3,14) 34.0401 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) 94.2699 -DE/DX = 0.0 ! ! D23 D(8,2,3,13) -18.2066 -DE/DX = 0.0 ! ! D24 D(8,2,3,14) -167.5004 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D26 D(2,3,4,15) 119.9848 -DE/DX = 0.0 ! ! D27 D(2,3,4,16) -124.8912 -DE/DX = 0.0 ! ! D28 D(13,3,4,5) 124.891 -DE/DX = 0.0 ! ! D29 D(13,3,4,15) -115.1241 -DE/DX = 0.0 ! ! D30 D(13,3,4,16) -0.0001 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) -119.9849 -DE/DX = 0.0 ! ! D32 D(14,3,4,15) -0.0001 -DE/DX = 0.0 ! ! D33 D(14,3,4,16) 115.1239 -DE/DX = 0.0 ! ! D34 D(2,3,14,15) -105.7592 -DE/DX = 0.0 ! ! D35 D(4,3,14,15) 0.0 -DE/DX = 0.0 ! ! D36 D(13,3,14,15) 103.3869 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 64.1898 -DE/DX = 0.0 ! ! D38 D(3,4,5,9) -94.2698 -DE/DX = 0.0 ! ! D39 D(15,4,5,6) -34.04 -DE/DX = 0.0 ! ! D40 D(15,4,5,9) 167.5005 -DE/DX = 0.0 ! ! D41 D(16,4,5,6) 176.6662 -DE/DX = 0.0 ! ! D42 D(16,4,5,9) 18.2066 -DE/DX = 0.0 ! ! D43 D(3,4,15,14) 0.0 -DE/DX = 0.0 ! ! D44 D(5,4,15,14) 105.7593 -DE/DX = 0.0 ! ! D45 D(16,4,15,14) -103.3868 -DE/DX = 0.0 ! ! D46 D(4,5,6,1) -64.1898 -DE/DX = 0.0 ! ! D47 D(4,5,6,10) 34.04 -DE/DX = 0.0 ! ! D48 D(4,5,6,11) -176.6662 -DE/DX = 0.0 ! ! D49 D(9,5,6,1) 94.2698 -DE/DX = 0.0 ! ! D50 D(9,5,6,10) -167.5004 -DE/DX = 0.0 ! ! D51 D(9,5,6,11) -18.2066 -DE/DX = 0.0 ! ! D52 D(1,6,10,12) 0.0 -DE/DX = 0.0 ! ! D53 D(5,6,10,12) -105.7593 -DE/DX = 0.0 ! ! D54 D(11,6,10,12) 103.3868 -DE/DX = 0.0 ! ! D55 D(6,10,12,1) 0.0 -DE/DX = 0.0 ! ! D56 D(3,14,15,4) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d)|C6H10|HS3911|12-Ma r-2014|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,1.1033496232,1.2201129236,-0.1765 953259|C,1.4284509401,-0.0000448767,0.4121526541|C,1.1032804503,-1.220 1655939,-0.1766343089|C,-1.1033272419,-1.2201016994,-0.1766693204|C,-1 .4284455311,0.0000372736,0.4121083673|C,-1.1032561471,1.2201762849,-0. 1766296806|H,1.328505284,2.1470198808,0.3446481988|H,1.6149111145,-0.0 000673036,1.487240954|H,-1.6149388346,0.0000252908,1.487190894|H,-1.11 28942625,1.3002789726,-1.2604843678|H,-1.3283746903,2.1470962924,0.344 6066221|H,1.1130261316,1.3002154086,-1.2604496889|H,1.3283831012,-2.14 71018315,0.3445800548|H,1.112952425,-1.3002341197,-1.260491287|H,-1.11 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Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 12 15:42:34 2014.