Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6804. 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 28-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat re.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectivity ---------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 0.17844 1.20625 1.07037 C -0.4141 0.00002 1.38972 C 0.17844 -1.20627 1.06997 C 0.17844 -1.20627 -1.06997 C -0.4141 0.00002 -1.38972 C 0.17844 1.20625 -1.07037 H -0.34044 2.12383 1.27558 H -1.47559 0.00001 1.56823 H -1.47559 0.00001 -1.56823 H 1.24975 1.28086 -1.09627 H -0.34044 2.12383 -1.27558 H 1.24975 1.28086 1.09627 H -0.3402 -2.12391 1.27558 H 1.24977 -1.28072 1.09605 H 1.24977 -1.28072 -1.09605 H -0.3402 -2.12391 -1.27558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1407 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) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 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) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3672 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6477 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.874 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0163 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3819 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.7025 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6677 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4762 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4746 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3828 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6465 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8593 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.038 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3914 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6939 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3828 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.3914 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.038 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8593 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6465 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6939 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6677 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4746 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4762 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3672 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3819 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0163 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.874 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6477 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.7025 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7799 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.9307 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 175.9569 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.2463 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3889 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9004 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1462 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3499 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.3499 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.5039 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.1462 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5039 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7878 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0022 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.3968 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.9232 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.2912 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.8922 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1362 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3639 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3639 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.4998 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1362 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4998 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7878 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.9232 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3968 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.8922 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0022 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.2912 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7799 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.3889 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9569 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.9307 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9004 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.2463 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178445 1.206246 1.070368 2 6 0 -0.414104 0.000019 1.389720 3 6 0 0.178445 -1.206274 1.069967 4 6 0 0.178445 -1.206274 -1.069967 5 6 0 -0.414104 0.000019 -1.389720 6 6 0 0.178445 1.206246 -1.070368 7 1 0 -0.340442 2.123827 1.275583 8 1 0 -1.475589 0.000005 1.568225 9 1 0 -1.475589 0.000005 -1.568225 10 1 0 1.249748 1.280859 -1.096274 11 1 0 -0.340442 2.123827 -1.275583 12 1 0 1.249748 1.280859 1.096274 13 1 0 -0.340203 -2.123909 1.275582 14 1 0 1.249773 -1.280724 1.096051 15 1 0 1.249773 -1.280724 -1.096051 16 1 0 -0.340203 -2.123909 -1.275582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381334 0.000000 3 C 2.412520 1.381484 0.000000 4 C 3.225102 2.802911 2.139933 0.000000 5 C 2.803236 2.779439 2.802911 1.381484 0.000000 6 C 2.140736 2.803236 3.225102 2.412520 1.381334 7 H 1.073924 2.128149 3.376551 4.106145 3.408787 8 H 2.106824 1.076390 2.106941 3.339311 3.142641 9 H 3.339614 3.142641 3.339311 2.106941 1.076390 10 H 2.418181 3.254093 3.467869 2.708175 2.120157 11 H 2.571904 3.408787 4.106145 3.376551 2.128149 12 H 1.074211 2.120157 2.708175 3.467869 3.254093 13 H 3.376543 2.128276 1.073931 2.571507 3.408866 14 H 2.708030 2.120148 1.074229 2.417627 3.253897 15 H 3.467872 3.253897 2.417627 1.074229 2.120148 16 H 4.106387 3.408866 2.571507 1.073931 2.128276 6 7 8 9 10 6 C 0.000000 7 H 2.571904 0.000000 8 H 3.339614 2.425865 0.000000 9 H 2.106824 3.726450 3.136451 0.000000 10 H 1.074211 2.977417 4.020897 3.048080 0.000000 11 H 1.073924 2.551167 3.726450 2.425865 1.808716 12 H 2.418181 1.808716 3.048080 4.020897 2.192548 13 H 4.106387 4.247737 2.426058 3.726574 4.443657 14 H 3.467872 3.761913 3.048084 4.020726 3.371646 15 H 2.708030 4.443468 4.020726 3.048084 2.561583 16 H 3.376543 4.954969 3.726574 2.426058 3.761986 11 12 13 14 15 11 H 0.000000 12 H 2.977417 0.000000 13 H 4.954969 3.761986 0.000000 14 H 4.443468 2.561583 1.808650 0.000000 15 H 3.761913 3.371646 2.977184 2.192102 0.000000 16 H 4.247737 4.443657 2.551164 2.977184 1.808650 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.178445 -1.206246 1.070368 2 6 0 0.414104 -0.000019 1.389720 3 6 0 -0.178445 1.206274 1.069967 4 6 0 -0.178445 1.206274 -1.069967 5 6 0 0.414104 -0.000019 -1.389720 6 6 0 -0.178445 -1.206246 -1.070368 7 1 0 0.340442 -2.123827 1.275583 8 1 0 1.475589 -0.000005 1.568225 9 1 0 1.475589 -0.000005 -1.568225 10 1 0 -1.249748 -1.280859 -1.096274 11 1 0 0.340442 -2.123827 -1.275583 12 1 0 -1.249748 -1.280859 1.096274 13 1 0 0.340203 2.123909 1.275582 14 1 0 -1.249773 1.280724 1.096051 15 1 0 -1.249773 1.280724 -1.096051 16 1 0 0.340203 2.123909 -1.275582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5353507 3.7581611 2.3802138 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 228.8307367267 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 1.92D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 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. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.540456203 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 9.10D-02 1.31D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.35D-02 4.86D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.38D-04 2.42D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-07 1.46D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.54D-09 8.16D-06. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 4.24D-12 4.17D-07. 6 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.58D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 150 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A") (A") (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.17904 -10.17904 -10.17901 -10.17901 -10.16594 Alpha occ. eigenvalues -- -10.16591 -0.80358 -0.75960 -0.69095 -0.63892 Alpha occ. eigenvalues -- -0.56783 -0.52635 -0.48259 -0.45116 -0.43956 Alpha occ. eigenvalues -- -0.39945 -0.38161 -0.37386 -0.35300 -0.34419 Alpha occ. eigenvalues -- -0.33470 -0.23452 -0.20691 Alpha virt. eigenvalues -- 0.00102 0.02215 0.09749 0.11805 0.13195 Alpha virt. eigenvalues -- 0.14519 0.14688 0.17899 0.18957 0.19805 Alpha virt. eigenvalues -- 0.20301 0.23940 0.24203 0.26946 0.33069 Alpha virt. eigenvalues -- 0.36955 0.41457 0.48173 0.50558 0.54225 Alpha virt. eigenvalues -- 0.55701 0.55981 0.57928 0.61239 0.62061 Alpha virt. eigenvalues -- 0.64038 0.64997 0.67851 0.72218 0.74155 Alpha virt. eigenvalues -- 0.78762 0.80556 0.84669 0.86292 0.88316 Alpha virt. eigenvalues -- 0.88549 0.89235 0.90485 0.91760 0.93642 Alpha virt. eigenvalues -- 0.95249 0.96993 0.99368 1.02582 1.13143 Alpha virt. eigenvalues -- 1.15341 1.22137 1.24585 1.29324 1.42469 Alpha virt. eigenvalues -- 1.52133 1.55524 1.56359 1.63391 1.66336 Alpha virt. eigenvalues -- 1.73483 1.77649 1.82349 1.86834 1.91867 Alpha virt. eigenvalues -- 1.97189 2.03257 2.05916 2.07504 2.10037 Alpha virt. eigenvalues -- 2.10199 2.17878 2.19801 2.27054 2.27178 Alpha virt. eigenvalues -- 2.32422 2.33686 2.38878 2.52132 2.53156 Alpha virt. eigenvalues -- 2.59533 2.61003 2.77428 2.82979 2.87310 Alpha virt. eigenvalues -- 2.92588 4.14232 4.27747 4.31858 4.40364 Alpha virt. eigenvalues -- 4.43178 4.54712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096550 0.576062 -0.041910 -0.025168 -0.029039 0.108595 2 C 0.576062 4.717773 0.575766 -0.029070 -0.050038 -0.029039 3 C -0.041910 0.575766 5.096605 0.108972 -0.029070 -0.025168 4 C -0.025168 -0.029070 0.108972 5.096605 0.575766 -0.041910 5 C -0.029039 -0.050038 -0.029070 0.575766 4.717773 0.576062 6 C 0.108595 -0.029039 -0.025168 -0.041910 0.576062 5.096550 7 H 0.366577 -0.025945 0.005722 0.000257 0.000407 -0.008853 8 H -0.056193 0.380596 -0.056205 0.000436 -0.001399 0.000436 9 H 0.000436 -0.001399 0.000436 -0.056205 0.380596 -0.056193 10 H -0.014656 -0.001680 0.001408 -0.009743 -0.035267 0.372713 11 H -0.008853 0.000407 0.000257 0.005722 -0.025945 0.366577 12 H 0.372713 -0.035267 -0.009743 0.001408 -0.001680 -0.014656 13 H 0.005722 -0.025944 0.366575 -0.008888 0.000408 0.000257 14 H -0.009740 -0.035269 0.372700 -0.014697 -0.001679 0.001411 15 H 0.001411 -0.001679 -0.014697 0.372700 -0.035269 -0.009740 16 H 0.000257 0.000408 -0.008888 0.366575 -0.025944 0.005722 7 8 9 10 11 12 1 C 0.366577 -0.056193 0.000436 -0.014656 -0.008853 0.372713 2 C -0.025945 0.380596 -0.001399 -0.001680 0.000407 -0.035267 3 C 0.005722 -0.056205 0.000436 0.001408 0.000257 -0.009743 4 C 0.000257 0.000436 -0.056205 -0.009743 0.005722 0.001408 5 C 0.000407 -0.001399 0.380596 -0.035267 -0.025945 -0.001680 6 C -0.008853 0.000436 -0.056193 0.372713 0.366577 -0.014656 7 H 0.567323 -0.007522 0.000077 0.001112 -0.002165 -0.042045 8 H -0.007522 0.619637 -0.000458 -0.000072 0.000077 0.006183 9 H 0.000077 -0.000458 0.619637 0.006183 -0.007522 -0.000072 10 H 0.001112 -0.000072 0.006183 0.574818 -0.042045 -0.005132 11 H -0.002165 0.000077 -0.007522 -0.042045 0.567323 0.001112 12 H -0.042045 0.006183 -0.000072 -0.005132 0.001112 0.574818 13 H -0.000240 -0.007515 0.000077 -0.000011 -0.000002 -0.000053 14 H -0.000053 0.006182 -0.000072 -0.000226 -0.000011 0.005326 15 H -0.000011 -0.000072 0.006182 0.005326 -0.000053 -0.000226 16 H -0.000002 0.000077 -0.007515 -0.000053 -0.000240 -0.000011 13 14 15 16 1 C 0.005722 -0.009740 0.001411 0.000257 2 C -0.025944 -0.035269 -0.001679 0.000408 3 C 0.366575 0.372700 -0.014697 -0.008888 4 C -0.008888 -0.014697 0.372700 0.366575 5 C 0.000408 -0.001679 -0.035269 -0.025944 6 C 0.000257 0.001411 -0.009740 0.005722 7 H -0.000240 -0.000053 -0.000011 -0.000002 8 H -0.007515 0.006182 -0.000072 0.000077 9 H 0.000077 -0.000072 0.006182 -0.007515 10 H -0.000011 -0.000226 0.005326 -0.000053 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005326 -0.000226 -0.000011 13 H 0.567328 -0.042033 0.001115 -0.002168 14 H -0.042033 0.574854 -0.005143 0.001115 15 H 0.001115 -0.005143 0.574854 -0.042033 16 H -0.002168 0.001115 -0.042033 0.567328 Mulliken charges: 1 1 C -0.342762 2 C -0.015680 3 C -0.342760 4 C -0.342760 5 C -0.015680 6 C -0.342762 7 H 0.145362 8 H 0.115812 9 H 0.115812 10 H 0.147324 11 H 0.145362 12 H 0.147324 13 H 0.145372 14 H 0.147332 15 H 0.147332 16 H 0.145372 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050076 2 C 0.100132 3 C -0.050055 4 C -0.050055 5 C 0.100132 6 C -0.050076 APT charges: 1 1 C -0.860951 2 C -0.425976 3 C -0.861101 4 C -0.861101 5 C -0.425976 6 C -0.860951 7 H 0.495911 8 H 0.400502 9 H 0.400502 10 H 0.377836 11 H 0.495911 12 H 0.377836 13 H 0.496004 14 H 0.377776 15 H 0.377776 16 H 0.496004 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012796 2 C -0.025474 3 C 0.012678 4 C 0.012678 5 C -0.025474 6 C 0.012796 Electronic spatial extent (au): = 585.5547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0562 Y= 0.0002 Z= 0.0000 Tot= 0.0562 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4704 YY= -35.5381 ZZ= -42.6471 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4148 YY= 2.3471 ZZ= -4.7619 XY= 0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1668 YYY= -0.0011 ZZZ= 0.0000 XYY= 1.5960 XXY= -0.0015 XXZ= 0.0000 XZZ= 2.1730 YZZ= 0.0036 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7944 YYYY= -311.9382 ZZZZ= -413.3912 XXXY= 0.0030 XXXZ= 0.0000 YYYX= 0.0016 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.7147 XXZZ= -75.5237 YYZZ= -115.8942 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0018 N-N= 2.288307367267D+02 E-N=-1.000081714647D+03 KE= 2.325255252470D+02 Symmetry A' KE= 1.161677941043D+02 Symmetry A" KE= 1.163577311428D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 79.722 0.020 133.422 0.000 0.000 117.731 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 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 -0.001245108 0.002128825 -0.002423922 2 6 0.002333546 -0.000000333 0.009641617 3 6 -0.001216504 -0.002131189 -0.002520665 4 6 -0.001216504 -0.002131189 0.002520665 5 6 0.002333546 -0.000000333 -0.009641617 6 6 -0.001245108 0.002128825 0.002423922 7 1 -0.003776579 0.008260188 0.002912020 8 1 -0.010212312 -0.000000030 0.000962077 9 1 -0.010212312 -0.000000030 -0.000962077 10 1 0.008954171 0.001032641 -0.000729914 11 1 -0.003776579 0.008260188 -0.002912020 12 1 0.008954171 0.001032641 0.000729914 13 1 -0.003783218 -0.008254181 0.002905890 14 1 0.008946004 -0.001035921 0.000754020 15 1 0.008946004 -0.001035921 -0.000754020 16 1 -0.003783218 -0.008254181 -0.002905890 ------------------------------------------------------------------- Cartesian Forces: Max 0.010212312 RMS 0.004887343 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012893812 RMS 0.004352889 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03698 0.00248 0.00748 0.00943 0.01300 Eigenvalues --- 0.01491 0.02540 0.02668 0.03228 0.03332 Eigenvalues --- 0.03972 0.04143 0.04422 0.05092 0.05418 Eigenvalues --- 0.05566 0.05581 0.05662 0.05897 0.06184 Eigenvalues --- 0.07164 0.07247 0.08423 0.11014 0.11051 Eigenvalues --- 0.12234 0.13666 0.18813 0.37749 0.37999 Eigenvalues --- 0.38208 0.38332 0.38589 0.38814 0.38874 Eigenvalues --- 0.38880 0.38885 0.39099 0.40954 0.46167 Eigenvalues --- 0.46447 0.55006 Eigenvectors required to have negative eigenvalues: R7 R2 D34 D21 D6 1 -0.56598 0.56546 -0.12139 0.12139 0.12132 D41 D33 D18 D5 D38 1 -0.12132 -0.11923 0.11923 0.11919 -0.11919 RFO step: Lambda0=7.833313270D-08 Lambda=-4.90650203D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02862236 RMS(Int)= 0.00011820 Iteration 2 RMS(Cart)= 0.00010804 RMS(Int)= 0.00003646 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003646 ClnCor: largest displacement from symmetrization is 1.16D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61034 0.01289 0.00000 0.02251 0.02251 2.63286 R2 4.04541 0.00652 0.00000 0.08886 0.08886 4.13426 R3 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R4 2.02997 0.00902 0.00000 0.02290 0.02290 2.05287 R5 2.61063 0.01289 0.00000 0.02224 0.02224 2.63287 R6 2.03408 0.01023 0.00000 0.02638 0.02638 2.06046 R7 4.04389 0.00645 0.00000 0.09033 0.09033 4.13422 R8 2.02944 0.00944 0.00000 0.02368 0.02368 2.05311 R9 2.03000 0.00901 0.00000 0.02287 0.02287 2.05287 R10 2.61063 0.01289 0.00000 0.02224 0.02224 2.63287 R11 2.03000 0.00901 0.00000 0.02287 0.02287 2.05287 R12 2.02944 0.00944 0.00000 0.02368 0.02368 2.05311 R13 2.61034 0.01289 0.00000 0.02251 0.02251 2.63286 R14 2.03408 0.01023 0.00000 0.02638 0.02638 2.06046 R15 2.02997 0.00902 0.00000 0.02290 0.02290 2.05287 R16 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 A1 1.80410 0.00057 0.00000 0.00503 0.00496 1.80906 A2 2.08825 -0.00012 0.00000 -0.00014 -0.00024 2.08801 A3 2.07474 -0.00010 0.00000 -0.00029 -0.00029 2.07446 A4 1.76307 0.00094 0.00000 0.01532 0.01531 1.77838 A5 1.59491 -0.00048 0.00000 -0.00934 -0.00931 1.58560 A6 2.00194 -0.00033 0.00000 -0.00570 -0.00567 1.99627 A7 2.12350 0.00043 0.00000 0.00749 0.00746 2.13096 A8 2.05035 -0.00038 0.00000 -0.00532 -0.00533 2.04502 A9 2.05032 -0.00037 0.00000 -0.00530 -0.00530 2.04502 A10 1.80437 0.00058 0.00000 0.00476 0.00469 1.80906 A11 2.08822 -0.00013 0.00000 -0.00010 -0.00020 2.08803 A12 2.07449 -0.00010 0.00000 -0.00005 -0.00005 2.07444 A13 1.76345 0.00092 0.00000 0.01498 0.01498 1.77842 A14 1.59508 -0.00047 0.00000 -0.00954 -0.00951 1.58557 A15 2.00179 -0.00033 0.00000 -0.00556 -0.00553 1.99626 A16 1.80437 0.00058 0.00000 0.00476 0.00469 1.80906 A17 1.59508 -0.00047 0.00000 -0.00954 -0.00951 1.58557 A18 1.76345 0.00092 0.00000 0.01498 0.01498 1.77842 A19 2.07449 -0.00010 0.00000 -0.00005 -0.00005 2.07444 A20 2.08822 -0.00013 0.00000 -0.00010 -0.00020 2.08803 A21 2.00179 -0.00033 0.00000 -0.00556 -0.00553 1.99626 A22 2.12350 0.00043 0.00000 0.00749 0.00746 2.13096 A23 2.05032 -0.00037 0.00000 -0.00530 -0.00530 2.04502 A24 2.05035 -0.00038 0.00000 -0.00532 -0.00533 2.04502 A25 1.80410 0.00057 0.00000 0.00503 0.00496 1.80906 A26 1.59491 -0.00048 0.00000 -0.00934 -0.00931 1.58560 A27 1.76307 0.00094 0.00000 0.01532 0.01531 1.77838 A28 2.07474 -0.00010 0.00000 -0.00029 -0.00029 2.07446 A29 2.08825 -0.00012 0.00000 -0.00014 -0.00024 2.08801 A30 2.00194 -0.00033 0.00000 -0.00570 -0.00567 1.99627 D1 1.13062 -0.00144 0.00000 -0.01433 -0.01434 1.11628 D2 -1.63940 -0.00038 0.00000 -0.00363 -0.00364 -1.64304 D3 3.07103 0.00007 0.00000 0.00821 0.00819 3.07922 D4 0.30100 0.00113 0.00000 0.01890 0.01889 0.31989 D5 -0.60020 -0.00117 0.00000 -0.00613 -0.00613 -0.60633 D6 2.91296 -0.00012 0.00000 0.00456 0.00457 2.91753 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09695 0.00015 0.00000 0.00216 0.00219 -2.09476 D9 2.17032 0.00048 0.00000 0.00830 0.00838 2.17870 D10 -2.17032 -0.00048 0.00000 -0.00830 -0.00838 -2.17870 D11 2.01592 -0.00034 0.00000 -0.00614 -0.00620 2.00973 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09695 -0.00015 0.00000 -0.00216 -0.00219 2.09476 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01592 0.00034 0.00000 0.00614 0.00620 -2.00973 D16 -1.13076 0.00143 0.00000 0.01446 0.01447 -1.11629 D17 -3.07182 -0.00006 0.00000 -0.00749 -0.00747 -3.07929 D18 0.60034 0.00119 0.00000 0.00595 0.00594 0.60628 D19 1.63927 0.00037 0.00000 0.00377 0.00377 1.64303 D20 -0.30179 -0.00112 0.00000 -0.01819 -0.01818 -0.31997 D21 -2.91282 0.00013 0.00000 -0.00475 -0.00476 -2.91758 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09677 -0.00014 0.00000 -0.00202 -0.00204 2.09473 D24 -2.17056 -0.00048 0.00000 -0.00811 -0.00818 -2.17874 D25 2.17056 0.00048 0.00000 0.00811 0.00818 2.17874 D26 -2.01585 0.00033 0.00000 0.00608 0.00614 -2.00971 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09677 0.00014 0.00000 0.00202 0.00204 -2.09473 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01585 -0.00033 0.00000 -0.00608 -0.00614 2.00971 D31 1.13076 -0.00143 0.00000 -0.01446 -0.01447 1.11629 D32 -1.63927 -0.00037 0.00000 -0.00377 -0.00377 -1.64303 D33 -0.60034 -0.00119 0.00000 -0.00595 -0.00594 -0.60628 D34 2.91282 -0.00013 0.00000 0.00475 0.00476 2.91758 D35 3.07182 0.00006 0.00000 0.00749 0.00747 3.07929 D36 0.30179 0.00112 0.00000 0.01819 0.01818 0.31997 D37 -1.13062 0.00144 0.00000 0.01433 0.01434 -1.11628 D38 0.60020 0.00117 0.00000 0.00613 0.00613 0.60633 D39 -3.07103 -0.00007 0.00000 -0.00821 -0.00819 -3.07922 D40 1.63940 0.00038 0.00000 0.00363 0.00364 1.64304 D41 -2.91296 0.00012 0.00000 -0.00456 -0.00457 -2.91753 D42 -0.30100 -0.00113 0.00000 -0.01890 -0.01889 -0.31989 Item Value Threshold Converged? Maximum Force 0.012894 0.000450 NO RMS Force 0.004353 0.000300 NO Maximum Displacement 0.079833 0.001800 NO RMS Displacement 0.028628 0.001200 NO Predicted change in Energy=-2.523584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176857 1.219132 1.093879 2 6 0 -0.411966 -0.000007 1.422702 3 6 0 0.176924 -1.219118 1.093868 4 6 0 0.176924 -1.219118 -1.093868 5 6 0 -0.411966 -0.000007 -1.422702 6 6 0 0.176857 1.219132 -1.093879 7 1 0 -0.344879 2.145442 1.317793 8 1 0 -1.486411 -0.000035 1.608252 9 1 0 -1.486411 -0.000035 -1.608252 10 1 0 1.260094 1.299461 -1.109963 11 1 0 -0.344879 2.145442 -1.317793 12 1 0 1.260094 1.299461 1.109963 13 1 0 -0.344715 -2.145471 1.317828 14 1 0 1.260170 -1.299357 1.109911 15 1 0 1.260170 -1.299357 -1.109911 16 1 0 -0.344715 -2.145471 -1.317828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393247 0.000000 3 C 2.438250 1.393253 0.000000 4 C 3.275866 2.857647 2.187736 0.000000 5 C 2.857655 2.845405 2.857647 1.393253 0.000000 6 C 2.187757 2.857655 3.275866 2.438250 1.393247 7 H 1.086460 2.149059 3.412137 4.172367 3.481058 8 H 2.125420 1.090349 2.125426 3.399161 3.215761 9 H 3.399167 3.215761 3.399161 2.125426 1.090349 10 H 2.456985 3.301333 3.517580 2.741670 2.140609 11 H 2.635606 3.481058 4.172367 3.412137 2.149059 12 H 1.086331 2.140609 2.741670 3.517580 3.301333 13 H 3.412147 2.149078 1.086460 2.635624 3.481098 14 H 2.741644 2.140605 1.086332 2.456930 3.301285 15 H 3.517534 3.301285 2.456930 1.086332 2.140605 16 H 4.172400 3.481098 2.635624 1.086460 2.149078 6 7 8 9 10 6 C 0.000000 7 H 2.635606 0.000000 8 H 3.399167 2.447556 0.000000 9 H 2.125420 3.803670 3.216504 0.000000 10 H 1.086331 3.030779 4.076846 3.079005 0.000000 11 H 1.086460 2.635587 3.803670 2.447556 1.826147 12 H 2.456985 1.826147 3.079005 4.076846 2.219926 13 H 4.172400 4.290913 2.447593 3.803723 4.509672 14 H 3.517534 3.806052 3.079007 4.076807 3.417850 15 H 2.741644 4.509609 4.076807 3.079007 2.598818 16 H 3.412147 5.035715 3.803723 2.447593 3.806071 11 12 13 14 15 11 H 0.000000 12 H 3.030779 0.000000 13 H 5.035715 3.806071 0.000000 14 H 4.509609 2.598818 1.826142 0.000000 15 H 3.806052 3.417850 3.030756 2.219823 0.000000 16 H 4.290913 4.509672 2.635655 3.030756 1.826142 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177101 -1.219123 1.093879 2 6 0 0.411755 -0.000001 1.422702 3 6 0 -0.177101 1.219126 1.093868 4 6 0 -0.177101 1.219126 -1.093868 5 6 0 0.411755 -0.000001 -1.422702 6 6 0 -0.177101 -1.219123 -1.093879 7 1 0 0.344609 -2.145447 1.317793 8 1 0 1.486200 -0.000002 1.608252 9 1 0 1.486200 -0.000002 -1.608252 10 1 0 -1.260341 -1.299423 -1.109963 11 1 0 0.344609 -2.145447 -1.317793 12 1 0 -1.260341 -1.299423 1.109963 13 1 0 0.344563 2.145465 1.317828 14 1 0 -1.260345 1.299395 1.109911 15 1 0 -1.260345 1.299395 -1.109911 16 1 0 0.344563 2.145465 -1.317828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4484982 3.6073591 2.2982543 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.6799395219 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat re.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 Ang= 0.00 deg. Initial guess 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") 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 symmetry-blocked form, NReq=28029734. 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) = -234.543058771 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000251048 0.000028163 0.000309867 2 6 0.000433568 -0.000003043 0.000860352 3 6 -0.000247350 -0.000025665 0.000308949 4 6 -0.000247350 -0.000025665 -0.000308949 5 6 0.000433568 -0.000003043 -0.000860352 6 6 -0.000251048 0.000028163 -0.000309867 7 1 -0.000104557 0.000382302 0.000259247 8 1 -0.000528056 -0.000000239 -0.000048551 9 1 -0.000528056 -0.000000239 0.000048551 10 1 0.000402496 0.000058710 -0.000018745 11 1 -0.000104557 0.000382302 -0.000259247 12 1 0.000402496 0.000058710 0.000018745 13 1 -0.000106567 -0.000381161 0.000257753 14 1 0.000401515 -0.000059065 0.000021555 15 1 0.000401515 -0.000059065 -0.000021555 16 1 -0.000106567 -0.000381161 -0.000257753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000860352 RMS 0.000309897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000994327 RMS 0.000249841 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03697 0.00248 0.00748 0.00934 0.01300 Eigenvalues --- 0.01494 0.02540 0.02668 0.03231 0.03332 Eigenvalues --- 0.03972 0.04143 0.04421 0.05092 0.05418 Eigenvalues --- 0.05563 0.05566 0.05662 0.05892 0.06184 Eigenvalues --- 0.07068 0.07246 0.08246 0.11014 0.11050 Eigenvalues --- 0.12234 0.13664 0.18772 0.37749 0.37868 Eigenvalues --- 0.38208 0.38332 0.38589 0.38814 0.38828 Eigenvalues --- 0.38879 0.38885 0.38895 0.40954 0.46163 Eigenvalues --- 0.46445 0.54720 Eigenvectors required to have negative eigenvalues: R7 R2 D21 D34 D6 1 0.56704 -0.56661 -0.12143 0.12143 -0.12136 D41 D33 D18 D5 D38 1 0.12136 0.11931 -0.11931 -0.11928 0.11928 RFO step: Lambda0=9.882171470D-12 Lambda=-5.76866070D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00522884 RMS(Int)= 0.00000773 Iteration 2 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386 ClnCor: largest displacement from symmetrization is 1.39D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63286 0.00053 0.00000 0.00019 0.00019 2.63304 R2 4.13426 0.00099 0.00000 0.02878 0.02878 4.16304 R3 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R4 2.05287 0.00041 0.00000 0.00104 0.00104 2.05391 R5 2.63287 0.00052 0.00000 0.00017 0.00017 2.63304 R6 2.06046 0.00051 0.00000 0.00150 0.00150 2.06196 R7 4.13422 0.00099 0.00000 0.02880 0.02880 4.16302 R8 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R9 2.05287 0.00041 0.00000 0.00103 0.00103 2.05391 R10 2.63287 0.00052 0.00000 0.00017 0.00017 2.63304 R11 2.05287 0.00041 0.00000 0.00103 0.00103 2.05391 R12 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R13 2.63286 0.00053 0.00000 0.00019 0.00019 2.63304 R14 2.06046 0.00051 0.00000 0.00150 0.00150 2.06196 R15 2.05287 0.00041 0.00000 0.00104 0.00104 2.05391 R16 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 A1 1.80906 0.00009 0.00000 -0.00218 -0.00218 1.80688 A2 2.08801 -0.00003 0.00000 0.00136 0.00136 2.08937 A3 2.07446 -0.00001 0.00000 0.00118 0.00117 2.07562 A4 1.77838 0.00014 0.00000 0.00094 0.00094 1.77932 A5 1.58560 -0.00010 0.00000 -0.00486 -0.00486 1.58074 A6 1.99627 -0.00003 0.00000 0.00055 0.00055 1.99682 A7 2.13096 0.00001 0.00000 0.00266 0.00266 2.13362 A8 2.04502 -0.00002 0.00000 -0.00052 -0.00052 2.04450 A9 2.04502 -0.00002 0.00000 -0.00052 -0.00052 2.04450 A10 1.80906 0.00009 0.00000 -0.00218 -0.00218 1.80689 A11 2.08803 -0.00003 0.00000 0.00134 0.00134 2.08937 A12 2.07444 -0.00001 0.00000 0.00120 0.00119 2.07562 A13 1.77842 0.00014 0.00000 0.00090 0.00090 1.77932 A14 1.58557 -0.00010 0.00000 -0.00482 -0.00482 1.58074 A15 1.99626 -0.00003 0.00000 0.00056 0.00056 1.99681 A16 1.80906 0.00009 0.00000 -0.00218 -0.00218 1.80689 A17 1.58557 -0.00010 0.00000 -0.00482 -0.00482 1.58074 A18 1.77842 0.00014 0.00000 0.00090 0.00090 1.77932 A19 2.07444 -0.00001 0.00000 0.00120 0.00119 2.07562 A20 2.08803 -0.00003 0.00000 0.00134 0.00134 2.08937 A21 1.99626 -0.00003 0.00000 0.00056 0.00056 1.99681 A22 2.13096 0.00001 0.00000 0.00266 0.00266 2.13362 A23 2.04502 -0.00002 0.00000 -0.00052 -0.00052 2.04450 A24 2.04502 -0.00002 0.00000 -0.00052 -0.00052 2.04450 A25 1.80906 0.00009 0.00000 -0.00218 -0.00218 1.80688 A26 1.58560 -0.00010 0.00000 -0.00486 -0.00486 1.58074 A27 1.77838 0.00014 0.00000 0.00094 0.00094 1.77932 A28 2.07446 -0.00001 0.00000 0.00118 0.00117 2.07562 A29 2.08801 -0.00003 0.00000 0.00136 0.00136 2.08937 A30 1.99627 -0.00003 0.00000 0.00055 0.00055 1.99682 D1 1.11628 -0.00019 0.00000 0.00311 0.00311 1.11940 D2 -1.64304 -0.00005 0.00000 -0.00153 -0.00153 -1.64456 D3 3.07922 0.00003 0.00000 0.00341 0.00341 3.08262 D4 0.31989 0.00016 0.00000 -0.00123 -0.00123 0.31866 D5 -0.60633 -0.00012 0.00000 0.00980 0.00980 -0.59653 D6 2.91753 0.00001 0.00000 0.00516 0.00516 2.92269 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09476 0.00003 0.00000 0.00052 0.00051 -2.09425 D9 2.17870 0.00007 0.00000 0.00101 0.00100 2.17970 D10 -2.17870 -0.00007 0.00000 -0.00101 -0.00100 -2.17970 D11 2.00973 -0.00004 0.00000 -0.00049 -0.00049 2.00923 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09476 -0.00003 0.00000 -0.00052 -0.00051 2.09425 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00973 0.00004 0.00000 0.00049 0.00049 -2.00923 D16 -1.11629 0.00019 0.00000 -0.00311 -0.00311 -1.11940 D17 -3.07929 -0.00003 0.00000 -0.00335 -0.00335 -3.08264 D18 0.60628 0.00012 0.00000 -0.00975 -0.00975 0.59653 D19 1.64303 0.00005 0.00000 0.00153 0.00153 1.64456 D20 -0.31997 -0.00016 0.00000 0.00129 0.00129 -0.31868 D21 -2.91758 -0.00001 0.00000 -0.00511 -0.00511 -2.92269 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09473 -0.00003 0.00000 -0.00049 -0.00048 2.09425 D24 -2.17874 -0.00006 0.00000 -0.00096 -0.00096 -2.17971 D25 2.17874 0.00006 0.00000 0.00096 0.00096 2.17971 D26 -2.00971 0.00004 0.00000 0.00048 0.00048 -2.00923 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09473 0.00003 0.00000 0.00049 0.00048 -2.09425 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00971 -0.00004 0.00000 -0.00048 -0.00048 2.00923 D31 1.11629 -0.00019 0.00000 0.00311 0.00311 1.11940 D32 -1.64303 -0.00005 0.00000 -0.00153 -0.00153 -1.64456 D33 -0.60628 -0.00012 0.00000 0.00975 0.00975 -0.59653 D34 2.91758 0.00001 0.00000 0.00511 0.00511 2.92269 D35 3.07929 0.00003 0.00000 0.00335 0.00335 3.08264 D36 0.31997 0.00016 0.00000 -0.00129 -0.00129 0.31868 D37 -1.11628 0.00019 0.00000 -0.00311 -0.00311 -1.11940 D38 0.60633 0.00012 0.00000 -0.00980 -0.00980 0.59653 D39 -3.07922 -0.00003 0.00000 -0.00341 -0.00341 -3.08262 D40 1.64304 0.00005 0.00000 0.00153 0.00153 1.64456 D41 -2.91753 -0.00001 0.00000 -0.00516 -0.00516 -2.92269 D42 -0.31989 -0.00016 0.00000 0.00123 0.00123 -0.31866 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.016496 0.001800 NO RMS Displacement 0.005231 0.001200 NO Predicted change in Energy=-2.891295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176657 1.220114 1.101494 2 6 0 -0.411985 -0.000010 1.427394 3 6 0 0.176738 -1.220092 1.101487 4 6 0 0.176738 -1.220092 -1.101487 5 6 0 -0.411985 -0.000010 -1.427394 6 6 0 0.176657 1.220114 -1.101494 7 1 0 -0.344720 2.147015 1.326523 8 1 0 -1.487159 -0.000046 1.613398 9 1 0 -1.487159 -0.000046 -1.613398 10 1 0 1.260513 1.300408 -1.112303 11 1 0 -0.344720 2.147015 -1.326523 12 1 0 1.260513 1.300408 1.112303 13 1 0 -0.344573 -2.147030 1.326522 14 1 0 1.260600 -1.300312 1.112296 15 1 0 1.260600 -1.300312 -1.112296 16 1 0 -0.344573 -2.147030 -1.326522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393345 0.000000 3 C 2.440206 1.393346 0.000000 4 C 3.287511 2.868873 2.202974 0.000000 5 C 2.868880 2.854788 2.868873 1.393346 0.000000 6 C 2.202987 2.868880 3.287511 2.440206 1.393345 7 H 1.087023 2.150445 3.414670 4.183845 3.492606 8 H 2.125822 1.091145 2.125822 3.409936 3.225277 9 H 3.409943 3.225277 3.409936 2.125822 1.091145 10 H 2.466189 3.307325 3.525387 2.743649 2.141873 11 H 2.650706 3.492606 4.183845 3.414670 2.150445 12 H 1.086880 2.141873 2.743649 3.525387 3.307325 13 H 3.414670 2.150445 1.087023 2.650699 3.492605 14 H 2.743646 2.141871 1.086880 2.466176 3.307318 15 H 3.525386 3.307318 2.466176 1.086880 2.141871 16 H 4.183849 3.492605 2.650699 1.087023 2.150445 6 7 8 9 10 6 C 0.000000 7 H 2.650706 0.000000 8 H 3.409943 2.448946 0.000000 9 H 2.125822 3.815517 3.226796 0.000000 10 H 1.086880 3.039965 4.082931 3.080906 0.000000 11 H 1.087023 2.653045 3.815517 2.448946 1.827405 12 H 2.466189 1.827405 3.080906 4.082931 2.224606 13 H 4.183849 4.294045 2.448947 3.815517 4.517632 14 H 3.525386 3.808807 3.080905 4.082925 3.422366 15 H 2.743646 4.517627 4.082925 3.080905 2.600721 16 H 3.414670 5.047521 3.815517 2.448947 3.808808 11 12 13 14 15 11 H 0.000000 12 H 3.039965 0.000000 13 H 5.047521 3.808808 0.000000 14 H 4.517627 2.600721 1.827403 0.000000 15 H 3.808807 3.422366 3.039957 2.224592 0.000000 16 H 4.294045 4.517632 2.653044 3.039957 1.827403 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370784 -1.175797 1.101494 2 6 0 0.370784 0.178898 1.427394 3 6 0 -0.689607 1.021969 1.101487 4 6 0 -0.689607 1.021969 -1.101487 5 6 0 0.370784 0.178898 -1.427394 6 6 0 0.370784 -1.175797 -1.101494 7 1 0 1.243126 -1.784073 1.326523 8 1 0 1.339137 0.646116 1.613398 9 1 0 1.339137 0.646116 -1.613398 10 1 0 -0.570515 -1.719072 -1.112303 11 1 0 1.243126 -1.784073 -1.326523 12 1 0 -0.570515 -1.719072 1.112303 13 1 0 -0.622854 2.083347 1.326522 14 1 0 -1.700657 0.623261 1.112296 15 1 0 -1.700657 0.623261 -1.112296 16 1 0 -0.622854 2.083347 -1.326522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423621 3.5747910 2.2834813 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.2320709721 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat re.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974846 0.000000 0.000000 -0.222880 Ang= -25.76 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543078606 A.U. after 9 cycles NFock= 9 Conv=0.86D-09 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000013878 0.000014396 -0.000067210 2 6 -0.000044561 -0.000030960 0.000267397 3 6 -0.000000599 -0.000012815 0.000074215 4 6 -0.000000599 -0.000012815 -0.000074215 5 6 -0.000044561 -0.000030960 -0.000267397 6 6 0.000013878 0.000014396 0.000067210 7 1 0.000020703 -0.000014823 0.000027342 8 1 0.000009035 0.000017642 -0.000051631 9 1 0.000009035 0.000017642 0.000051631 10 1 -0.000004622 -0.000001157 -0.000026977 11 1 0.000020703 -0.000014823 -0.000027342 12 1 -0.000004622 -0.000001157 0.000026977 13 1 0.000012804 0.000018368 0.000021215 14 1 -0.000006638 0.000009349 -0.000023551 15 1 -0.000006638 0.000009349 0.000023551 16 1 0.000012804 0.000018368 -0.000021215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267397 RMS 0.000061873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171822 RMS 0.000034958 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03715 0.00248 0.00748 0.01014 0.01300 Eigenvalues --- 0.01475 0.02540 0.02668 0.03220 0.03332 Eigenvalues --- 0.03972 0.04143 0.04421 0.05092 0.05418 Eigenvalues --- 0.05517 0.05566 0.05662 0.05870 0.06184 Eigenvalues --- 0.06925 0.07246 0.08081 0.11014 0.11050 Eigenvalues --- 0.12233 0.13664 0.18602 0.37749 0.37876 Eigenvalues --- 0.38208 0.38332 0.38589 0.38814 0.38835 Eigenvalues --- 0.38879 0.38885 0.38901 0.40954 0.46161 Eigenvalues --- 0.46444 0.54719 Eigenvectors required to have negative eigenvalues: R7 R2 D18 D33 D21 1 0.58186 -0.55107 -0.12530 0.12530 -0.12526 D34 D41 D6 D38 D5 1 0.12526 0.11838 -0.11838 0.11413 -0.11413 RFO step: Lambda0=1.526761842D-07 Lambda=-1.17472327D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067741 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 2.26D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 0.00004 0.00000 -0.00012 -0.00012 2.63292 R2 4.16304 0.00010 0.00000 0.00404 0.00404 4.16709 R3 2.05418 -0.00002 0.00000 -0.00003 -0.00003 2.05414 R4 2.05391 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R5 2.63304 0.00001 0.00000 0.00027 0.00027 2.63331 R6 2.06196 -0.00002 0.00000 -0.00004 -0.00004 2.06192 R7 4.16302 0.00017 0.00000 0.00138 0.00138 4.16440 R8 2.05418 -0.00002 0.00000 -0.00004 -0.00004 2.05414 R9 2.05391 -0.00001 0.00000 -0.00001 -0.00001 2.05389 R10 2.63304 0.00001 0.00000 0.00027 0.00027 2.63331 R11 2.05391 -0.00001 0.00000 -0.00001 -0.00001 2.05389 R12 2.05418 -0.00002 0.00000 -0.00004 -0.00004 2.05414 R13 2.63304 0.00004 0.00000 -0.00012 -0.00012 2.63292 R14 2.06196 -0.00002 0.00000 -0.00004 -0.00004 2.06192 R15 2.05391 -0.00001 0.00000 -0.00002 -0.00002 2.05389 R16 2.05418 -0.00002 0.00000 -0.00003 -0.00003 2.05414 A1 1.80688 0.00005 0.00000 -0.00008 -0.00008 1.80680 A2 2.08937 -0.00002 0.00000 0.00016 0.00016 2.08952 A3 2.07562 -0.00001 0.00000 0.00006 0.00006 2.07569 A4 1.77932 0.00001 0.00000 0.00010 0.00010 1.77942 A5 1.58074 -0.00001 0.00000 -0.00056 -0.00056 1.58018 A6 1.99682 0.00000 0.00000 0.00004 0.00004 1.99686 A7 2.13362 -0.00010 0.00000 -0.00041 -0.00041 2.13321 A8 2.04450 0.00003 0.00000 -0.00002 -0.00002 2.04448 A9 2.04450 0.00006 0.00000 0.00019 0.00019 2.04469 A10 1.80689 0.00004 0.00000 0.00041 0.00041 1.80729 A11 2.08937 -0.00001 0.00000 0.00008 0.00008 2.08945 A12 2.07562 0.00000 0.00000 -0.00028 -0.00028 2.07534 A13 1.77932 0.00001 0.00000 0.00034 0.00034 1.77967 A14 1.58074 -0.00004 0.00000 -0.00048 -0.00048 1.58026 A15 1.99681 0.00001 0.00000 0.00003 0.00003 1.99684 A16 1.80689 0.00004 0.00000 0.00041 0.00041 1.80729 A17 1.58074 -0.00004 0.00000 -0.00048 -0.00048 1.58026 A18 1.77932 0.00001 0.00000 0.00034 0.00034 1.77967 A19 2.07562 0.00000 0.00000 -0.00028 -0.00028 2.07534 A20 2.08937 -0.00001 0.00000 0.00008 0.00008 2.08945 A21 1.99681 0.00001 0.00000 0.00003 0.00003 1.99684 A22 2.13362 -0.00010 0.00000 -0.00041 -0.00041 2.13321 A23 2.04450 0.00006 0.00000 0.00019 0.00019 2.04469 A24 2.04450 0.00003 0.00000 -0.00002 -0.00002 2.04448 A25 1.80688 0.00005 0.00000 -0.00008 -0.00008 1.80680 A26 1.58074 -0.00001 0.00000 -0.00056 -0.00056 1.58018 A27 1.77932 0.00001 0.00000 0.00010 0.00010 1.77942 A28 2.07562 -0.00001 0.00000 0.00006 0.00006 2.07569 A29 2.08937 -0.00002 0.00000 0.00016 0.00016 2.08952 A30 1.99682 0.00000 0.00000 0.00004 0.00004 1.99686 D1 1.11940 -0.00003 0.00000 -0.00024 -0.00024 1.11916 D2 -1.64456 0.00000 0.00000 0.00042 0.00042 -1.64414 D3 3.08262 0.00000 0.00000 -0.00009 -0.00009 3.08253 D4 0.31866 0.00004 0.00000 0.00057 0.00057 0.31923 D5 -0.59653 -0.00005 0.00000 0.00045 0.00045 -0.59608 D6 2.92269 -0.00001 0.00000 0.00112 0.00112 2.92381 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09425 0.00001 0.00000 0.00011 0.00010 -2.09414 D9 2.17970 0.00001 0.00000 0.00019 0.00019 2.17989 D10 -2.17970 -0.00001 0.00000 -0.00019 -0.00019 -2.17989 D11 2.00923 0.00000 0.00000 -0.00008 -0.00008 2.00915 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09425 -0.00001 0.00000 -0.00011 -0.00010 2.09414 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00923 0.00000 0.00000 0.00008 0.00008 -2.00915 D16 -1.11940 0.00004 0.00000 0.00000 0.00000 -1.11940 D17 -3.08264 0.00000 0.00000 -0.00076 -0.00076 -3.08340 D18 0.59653 0.00002 0.00000 -0.00042 -0.00042 0.59611 D19 1.64456 0.00000 0.00000 -0.00071 -0.00071 1.64386 D20 -0.31868 -0.00004 0.00000 -0.00147 -0.00147 -0.32014 D21 -2.92269 -0.00003 0.00000 -0.00112 -0.00112 -2.92382 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09425 -0.00001 0.00000 -0.00037 -0.00037 2.09388 D24 -2.17971 -0.00001 0.00000 -0.00042 -0.00042 -2.18012 D25 2.17971 0.00001 0.00000 0.00042 0.00042 2.18012 D26 -2.00923 0.00000 0.00000 0.00005 0.00005 -2.00919 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09425 0.00001 0.00000 0.00037 0.00037 -2.09388 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00923 0.00000 0.00000 -0.00005 -0.00005 2.00919 D31 1.11940 -0.00004 0.00000 0.00000 0.00000 1.11940 D32 -1.64456 0.00000 0.00000 0.00071 0.00071 -1.64386 D33 -0.59653 -0.00002 0.00000 0.00042 0.00042 -0.59611 D34 2.92269 0.00003 0.00000 0.00112 0.00112 2.92382 D35 3.08264 0.00000 0.00000 0.00076 0.00076 3.08340 D36 0.31868 0.00004 0.00000 0.00147 0.00147 0.32014 D37 -1.11940 0.00003 0.00000 0.00024 0.00024 -1.11916 D38 0.59653 0.00005 0.00000 -0.00045 -0.00045 0.59608 D39 -3.08262 0.00000 0.00000 0.00009 0.00009 -3.08253 D40 1.64456 0.00000 0.00000 -0.00042 -0.00042 1.64414 D41 -2.92269 0.00001 0.00000 -0.00112 -0.00112 -2.92381 D42 -0.31866 -0.00004 0.00000 -0.00057 -0.00057 -0.31923 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002217 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-5.110237D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176626 1.219963 1.102563 2 6 0 -0.412232 -0.000017 1.428345 3 6 0 0.176631 -1.220041 1.101852 4 6 0 0.176631 -1.220041 -1.101852 5 6 0 -0.412232 -0.000017 -1.428345 6 6 0 0.176626 1.219963 -1.102563 7 1 0 -0.344385 2.147026 1.327696 8 1 0 -1.487458 0.000085 1.613908 9 1 0 -1.487458 0.000085 -1.613908 10 1 0 1.260503 1.299938 -1.112761 11 1 0 -0.344385 2.147026 -1.327696 12 1 0 1.260503 1.299938 1.112761 13 1 0 -0.344143 -2.147168 1.327247 14 1 0 1.260531 -1.299739 1.112143 15 1 0 1.260531 -1.299739 -1.112143 16 1 0 -0.344143 -2.147168 -1.327247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393283 0.000000 3 C 2.440004 1.393490 0.000000 4 C 3.288323 2.870037 2.203705 0.000000 5 C 2.870645 2.856690 2.870037 1.393490 0.000000 6 C 2.205127 2.870645 3.288323 2.440004 1.393283 7 H 1.087006 2.150471 3.414616 4.184650 3.494303 8 H 2.125736 1.091121 2.126053 3.410756 3.226672 9 H 3.411231 3.226672 3.410756 2.126053 1.091121 10 H 2.467559 3.308345 3.525562 2.743208 2.141849 11 H 2.652745 3.494303 4.184650 3.414616 2.150471 12 H 1.086871 2.141849 2.743208 3.525562 3.308345 13 H 3.414565 2.150608 1.087002 2.651659 3.494021 14 H 2.742961 2.141820 1.086874 2.466367 3.307792 15 H 3.525432 3.307792 2.466367 1.086874 2.141820 16 H 4.184824 3.494021 2.651659 1.087002 2.150608 6 7 8 9 10 6 C 0.000000 7 H 2.652745 0.000000 8 H 3.411231 2.449058 0.000000 9 H 2.125736 3.816936 3.227815 0.000000 10 H 1.086871 3.041225 4.083581 3.080918 0.000000 11 H 1.087006 2.655392 3.816936 2.449058 1.827408 12 H 2.467559 1.827408 3.080918 4.083581 2.225522 13 H 4.184824 4.294194 2.449498 3.816839 4.517862 14 H 3.525432 3.808202 3.081031 4.083177 3.421771 15 H 2.742961 4.517605 4.083177 3.081031 2.599677 16 H 3.414565 5.048646 3.816839 2.449498 3.808338 11 12 13 14 15 11 H 0.000000 12 H 3.041225 0.000000 13 H 5.048646 3.808338 0.000000 14 H 4.517605 2.599677 1.827398 0.000000 15 H 3.808202 3.421771 3.040352 2.224286 0.000000 16 H 4.294194 4.517862 2.654495 3.040352 1.827398 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177011 -1.219981 1.102563 2 6 0 0.411849 -0.000002 1.428345 3 6 0 -0.177011 1.220023 1.101852 4 6 0 -0.177011 1.220023 -1.101852 5 6 0 0.411849 -0.000002 -1.428345 6 6 0 -0.177011 -1.219981 -1.102563 7 1 0 0.343998 -2.147045 1.327696 8 1 0 1.487076 -0.000107 1.613908 9 1 0 1.487076 -0.000107 -1.613908 10 1 0 -1.260888 -1.299954 -1.112761 11 1 0 0.343998 -2.147045 -1.327696 12 1 0 -1.260888 -1.299954 1.112761 13 1 0 0.343765 2.147149 1.327247 14 1 0 -1.260911 1.299723 1.112143 15 1 0 -1.260911 1.299723 -1.112143 16 1 0 0.343765 2.147149 -1.327247 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428357 3.5707542 2.2820387 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.1903765682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat re.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974847 0.000000 0.000000 0.222873 Ang= 25.76 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543092628 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000027771 -0.000025515 0.000163748 2 6 0.000061775 0.000037782 -0.000133774 3 6 -0.000015927 0.000020957 0.000014390 4 6 -0.000015927 0.000020957 -0.000014390 5 6 0.000061775 0.000037782 0.000133774 6 6 -0.000027771 -0.000025515 -0.000163748 7 1 -0.000001351 -0.000009200 0.000001592 8 1 0.000007765 -0.000016229 0.000047359 9 1 0.000007765 -0.000016229 -0.000047359 10 1 -0.000009738 -0.000003896 0.000011082 11 1 -0.000001351 -0.000009200 -0.000001592 12 1 -0.000009738 -0.000003896 -0.000011082 13 1 -0.000002067 0.000006232 0.000004180 14 1 -0.000012685 -0.000010132 0.000039888 15 1 -0.000012685 -0.000010132 -0.000039888 16 1 -0.000002067 0.000006232 -0.000004180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163748 RMS 0.000048767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102977 RMS 0.000021644 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04892 -0.00060 0.00248 0.00748 0.01300 Eigenvalues --- 0.02105 0.02540 0.02935 0.03275 0.03332 Eigenvalues --- 0.03972 0.04143 0.04421 0.05112 0.05295 Eigenvalues --- 0.05418 0.05566 0.05662 0.06166 0.06239 Eigenvalues --- 0.06475 0.07250 0.07830 0.11014 0.11050 Eigenvalues --- 0.12265 0.13664 0.19393 0.37749 0.37860 Eigenvalues --- 0.38208 0.38332 0.38589 0.38811 0.38814 Eigenvalues --- 0.38880 0.38885 0.38892 0.40954 0.46161 Eigenvalues --- 0.46444 0.54672 Eigenvectors required to have negative eigenvalues: R2 R7 D38 D5 D41 1 -0.69916 0.39621 0.15699 -0.15699 0.13960 D6 D35 D17 A5 A26 1 -0.13960 -0.11823 0.11823 0.11600 0.11600 RFO step: Lambda0=2.207045785D-07 Lambda=-6.10958459D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.512 Iteration 1 RMS(Cart)= 0.02542762 RMS(Int)= 0.00472934 Iteration 2 RMS(Cart)= 0.00661818 RMS(Int)= 0.00042075 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00042073 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042073 ClnCor: largest displacement from symmetrization is 9.05D-07 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63292 -0.00006 0.00000 -0.00164 -0.00163 2.63129 R2 4.16709 0.00010 0.00000 0.13958 0.13962 4.30671 R3 2.05414 -0.00001 0.00000 -0.00172 -0.00172 2.05243 R4 2.05389 -0.00001 0.00000 -0.00139 -0.00139 2.05249 R5 2.63331 -0.00004 0.00000 -0.01868 -0.01869 2.61463 R6 2.06192 0.00000 0.00000 0.00040 0.00040 2.06232 R7 4.16440 0.00002 0.00000 0.24370 0.24366 4.40805 R8 2.05414 0.00000 0.00000 -0.00169 -0.00169 2.05244 R9 2.05389 -0.00001 0.00000 -0.00178 -0.00178 2.05212 R10 2.63331 -0.00004 0.00000 -0.01868 -0.01869 2.61463 R11 2.05389 -0.00001 0.00000 -0.00178 -0.00178 2.05212 R12 2.05414 0.00000 0.00000 -0.00169 -0.00169 2.05244 R13 2.63292 -0.00006 0.00000 -0.00164 -0.00163 2.63129 R14 2.06192 0.00000 0.00000 0.00040 0.00040 2.06232 R15 2.05389 -0.00001 0.00000 -0.00139 -0.00139 2.05249 R16 2.05414 -0.00001 0.00000 -0.00172 -0.00172 2.05243 A1 1.80680 -0.00002 0.00000 -0.01854 -0.01814 1.78867 A2 2.08952 0.00000 0.00000 0.00587 0.00556 2.09508 A3 2.07569 0.00000 0.00000 0.00610 0.00559 2.08128 A4 1.77942 0.00002 0.00000 -0.00236 -0.00246 1.77696 A5 1.58018 0.00000 0.00000 -0.02104 -0.02116 1.55902 A6 1.99686 0.00000 0.00000 0.00979 0.00957 2.00643 A7 2.13321 0.00006 0.00000 0.02385 0.02333 2.15654 A8 2.04448 -0.00001 0.00000 0.00022 -0.00044 2.04404 A9 2.04469 -0.00004 0.00000 -0.00315 -0.00388 2.04081 A10 1.80729 -0.00001 0.00000 -0.03731 -0.03703 1.77027 A11 2.08945 -0.00001 0.00000 0.01321 0.01228 2.10172 A12 2.07534 0.00000 0.00000 0.01591 0.01416 2.08950 A13 1.77967 0.00001 0.00000 -0.00474 -0.00466 1.77500 A14 1.58026 0.00002 0.00000 -0.03724 -0.03698 1.54329 A15 1.99684 0.00000 0.00000 0.01200 0.01109 2.00793 A16 1.80729 -0.00001 0.00000 -0.03731 -0.03703 1.77027 A17 1.58026 0.00002 0.00000 -0.03724 -0.03698 1.54329 A18 1.77967 0.00001 0.00000 -0.00474 -0.00466 1.77500 A19 2.07534 0.00000 0.00000 0.01591 0.01416 2.08950 A20 2.08945 -0.00001 0.00000 0.01321 0.01228 2.10172 A21 1.99684 0.00000 0.00000 0.01200 0.01109 2.00793 A22 2.13321 0.00006 0.00000 0.02385 0.02333 2.15654 A23 2.04469 -0.00004 0.00000 -0.00315 -0.00388 2.04081 A24 2.04448 -0.00001 0.00000 0.00022 -0.00044 2.04404 A25 1.80680 -0.00002 0.00000 -0.01854 -0.01814 1.78867 A26 1.58018 0.00000 0.00000 -0.02104 -0.02116 1.55902 A27 1.77942 0.00002 0.00000 -0.00236 -0.00246 1.77696 A28 2.07569 0.00000 0.00000 0.00610 0.00559 2.08128 A29 2.08952 0.00000 0.00000 0.00587 0.00556 2.09508 A30 1.99686 0.00000 0.00000 0.00979 0.00957 2.00643 D1 1.11916 0.00000 0.00000 0.05050 0.05056 1.16971 D2 -1.64414 -0.00002 0.00000 -0.01103 -0.01114 -1.65528 D3 3.08253 0.00000 0.00000 0.03715 0.03722 3.11975 D4 0.31923 -0.00001 0.00000 -0.02437 -0.02448 0.29476 D5 -0.59608 0.00002 0.00000 0.08451 0.08462 -0.51146 D6 2.92381 0.00000 0.00000 0.02299 0.02292 2.94673 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09414 0.00000 0.00000 0.00239 0.00222 -2.09192 D9 2.17989 0.00000 0.00000 -0.00241 -0.00245 2.17744 D10 -2.17989 0.00000 0.00000 0.00240 0.00245 -2.17744 D11 2.00915 0.00000 0.00000 0.00480 0.00467 2.01383 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09414 0.00000 0.00000 -0.00239 -0.00222 2.09192 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00915 0.00000 0.00000 -0.00480 -0.00467 -2.01383 D16 -1.11940 -0.00001 0.00000 -0.04118 -0.04124 -1.16064 D17 -3.08340 -0.00001 0.00000 -0.01501 -0.01482 -3.09822 D18 0.59611 0.00001 0.00000 -0.10237 -0.10277 0.49334 D19 1.64386 0.00002 0.00000 0.02104 0.02104 1.66490 D20 -0.32014 0.00001 0.00000 0.04721 0.04745 -0.27269 D21 -2.92382 0.00004 0.00000 -0.04015 -0.04049 -2.96431 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09388 0.00000 0.00000 0.00038 0.00099 2.09487 D24 -2.18012 0.00001 0.00000 0.00331 0.00355 -2.17658 D25 2.18012 -0.00001 0.00000 -0.00331 -0.00355 2.17658 D26 -2.00919 0.00000 0.00000 -0.00293 -0.00255 -2.01174 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09388 0.00000 0.00000 -0.00038 -0.00099 -2.09487 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00919 0.00000 0.00000 0.00293 0.00255 2.01174 D31 1.11940 0.00001 0.00000 0.04118 0.04124 1.16064 D32 -1.64386 -0.00002 0.00000 -0.02104 -0.02104 -1.66490 D33 -0.59611 -0.00001 0.00000 0.10237 0.10277 -0.49334 D34 2.92382 -0.00004 0.00000 0.04015 0.04049 2.96431 D35 3.08340 0.00001 0.00000 0.01501 0.01482 3.09822 D36 0.32014 -0.00001 0.00000 -0.04721 -0.04745 0.27269 D37 -1.11916 0.00000 0.00000 -0.05050 -0.05056 -1.16971 D38 0.59608 -0.00002 0.00000 -0.08451 -0.08462 0.51146 D39 -3.08253 0.00000 0.00000 -0.03715 -0.03722 -3.11975 D40 1.64414 0.00002 0.00000 0.01103 0.01114 1.65528 D41 -2.92381 0.00000 0.00000 -0.02298 -0.02292 -2.94673 D42 -0.31923 0.00001 0.00000 0.02437 0.02448 -0.29476 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.121828 0.001800 NO RMS Displacement 0.030404 0.001200 NO Predicted change in Energy=-7.044272D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178012 1.223905 1.139506 2 6 0 -0.412111 -0.000839 1.440482 3 6 0 0.177734 -1.222016 1.166321 4 6 0 0.177734 -1.222016 -1.166321 5 6 0 -0.412111 -0.000839 -1.440482 6 6 0 0.178012 1.223905 -1.139506 7 1 0 -0.345736 2.149034 1.361839 8 1 0 -1.487209 -0.002228 1.628032 9 1 0 -1.487209 -0.002228 -1.628032 10 1 0 1.261248 1.302159 -1.126715 11 1 0 -0.345736 2.149034 -1.361839 12 1 0 1.261248 1.302159 1.126715 13 1 0 -0.346144 -2.147579 1.386572 14 1 0 1.260277 -1.302388 1.136453 15 1 0 1.260277 -1.302388 -1.136453 16 1 0 -0.346144 -2.147579 -1.386572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392419 0.000000 3 C 2.446068 1.383601 0.000000 4 C 3.361453 2.938470 2.332642 0.000000 5 C 2.916261 2.880963 2.938470 1.383601 0.000000 6 C 2.279012 2.916261 3.361453 2.446068 1.392419 7 H 1.086097 2.152335 3.417049 4.246127 3.532614 8 H 2.124858 1.091335 2.114968 3.473949 3.251402 9 H 3.454798 3.251402 3.473949 2.114968 1.091335 10 H 2.513022 3.329929 3.578194 2.747185 2.143917 11 H 2.717886 3.532614 4.246127 3.417049 2.152335 12 H 1.086133 2.143917 2.747185 3.578194 3.329929 13 H 3.420919 2.148430 1.086106 2.765570 3.550363 14 H 2.748357 2.140875 1.085934 2.545806 3.336391 15 H 3.568396 3.336391 2.545806 1.085934 2.140875 16 H 4.245317 3.550363 2.765570 1.086106 2.148430 6 7 8 9 10 6 C 0.000000 7 H 2.717886 0.000000 8 H 3.454798 2.449847 0.000000 9 H 2.124858 3.856193 3.256064 0.000000 10 H 1.086133 3.080989 4.104152 3.083302 0.000000 11 H 1.086097 2.723679 3.856193 2.449847 1.831632 12 H 2.513022 1.831632 3.083302 4.104152 2.253430 13 H 4.245317 4.296684 2.441897 3.872002 4.560812 14 H 3.568396 3.813449 3.079082 4.108707 3.450449 15 H 2.748357 4.553357 4.108707 3.079082 2.604565 16 H 3.420919 5.100456 3.872002 2.441897 3.814698 11 12 13 14 15 11 H 0.000000 12 H 3.080989 0.000000 13 H 5.100456 3.814698 0.000000 14 H 4.553357 2.604565 1.832347 0.000000 15 H 3.813449 3.450449 3.108150 2.272907 0.000000 16 H 4.296684 4.560812 2.773145 3.108150 1.832347 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370964 -1.179572 1.139506 2 6 0 0.370964 0.179930 1.440482 3 6 0 -0.690494 1.024025 1.166321 4 6 0 -0.690494 1.024025 -1.166321 5 6 0 0.370964 0.179930 -1.440482 6 6 0 0.370964 -1.179572 -1.139506 7 1 0 1.244370 -1.785654 1.361839 8 1 0 1.338892 0.647853 1.628032 9 1 0 1.338892 0.647853 -1.628032 10 1 0 -0.570931 -1.720271 -1.126715 11 1 0 1.244370 -1.785654 -1.361839 12 1 0 -0.570931 -1.720271 1.126715 13 1 0 -0.620307 2.085245 1.386572 14 1 0 -1.700621 0.626527 1.136453 15 1 0 -1.700621 0.626527 -1.136453 16 1 0 -0.620307 2.085245 -1.386572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4265343 3.3994199 2.2072717 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.2203679780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat re.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974899 0.000000 0.000000 -0.222647 Ang= -25.73 deg. Initial guess 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") 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 symmetry-blocked form, NReq=28029734. 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) = -234.542550145 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001162111 0.000860381 -0.006113350 2 6 -0.002930640 -0.000521728 0.001546132 3 6 0.001578372 -0.000991000 -0.000704532 4 6 0.001578372 -0.000991000 0.000704532 5 6 -0.002930640 -0.000521728 -0.001546132 6 6 0.001162111 0.000860381 0.006113350 7 1 -0.000105332 0.000158805 -0.000258817 8 1 0.000079365 0.000376118 0.000162427 9 1 0.000079365 0.000376118 -0.000162427 10 1 0.000215485 0.000189354 -0.000717696 11 1 -0.000105332 0.000158805 0.000258817 12 1 0.000215485 0.000189354 0.000717696 13 1 -0.000313902 -0.000045054 -0.000507113 14 1 0.000314542 -0.000026878 -0.000360533 15 1 0.000314542 -0.000026878 0.000360533 16 1 -0.000313902 -0.000045054 0.000507113 ------------------------------------------------------------------- Cartesian Forces: Max 0.006113350 RMS 0.001529530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004459973 RMS 0.000709155 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04628 0.00248 0.00748 0.00785 0.01300 Eigenvalues --- 0.02100 0.02538 0.02934 0.03278 0.03331 Eigenvalues --- 0.03968 0.04140 0.04419 0.05110 0.05417 Eigenvalues --- 0.05472 0.05564 0.05659 0.06163 0.06215 Eigenvalues --- 0.06761 0.07245 0.07919 0.11000 0.11030 Eigenvalues --- 0.12241 0.13644 0.19429 0.37748 0.37844 Eigenvalues --- 0.38208 0.38331 0.38589 0.38774 0.38814 Eigenvalues --- 0.38879 0.38885 0.38896 0.40942 0.46144 Eigenvalues --- 0.46438 0.54738 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D5 1 -0.60985 0.51684 0.12885 -0.12885 -0.12350 D38 D33 D18 D21 D34 1 0.12350 0.11865 -0.11865 -0.11773 0.11773 RFO step: Lambda0=2.149028236D-04 Lambda=-1.11903327D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02511273 RMS(Int)= 0.00160708 Iteration 2 RMS(Cart)= 0.00204975 RMS(Int)= 0.00030996 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00030996 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030996 ClnCor: largest displacement from symmetrization is 1.31D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63129 0.00186 0.00000 0.00087 0.00087 2.63216 R2 4.30671 -0.00446 0.00000 -0.11669 -0.11667 4.19004 R3 2.05243 0.00013 0.00000 0.00146 0.00146 2.05389 R4 2.05249 0.00022 0.00000 0.00116 0.00116 2.05366 R5 2.61463 0.00171 0.00000 0.01725 0.01724 2.63187 R6 2.06232 -0.00005 0.00000 -0.00046 -0.00046 2.06186 R7 4.40805 -0.00106 0.00000 -0.21447 -0.21449 4.19356 R8 2.05244 0.00009 0.00000 0.00146 0.00146 2.05390 R9 2.05212 0.00033 0.00000 0.00156 0.00156 2.05368 R10 2.61463 0.00171 0.00000 0.01725 0.01724 2.63187 R11 2.05212 0.00033 0.00000 0.00156 0.00156 2.05368 R12 2.05244 0.00009 0.00000 0.00146 0.00146 2.05390 R13 2.63129 0.00186 0.00000 0.00087 0.00087 2.63216 R14 2.06232 -0.00005 0.00000 -0.00046 -0.00046 2.06186 R15 2.05249 0.00022 0.00000 0.00116 0.00116 2.05366 R16 2.05243 0.00013 0.00000 0.00146 0.00146 2.05389 A1 1.78867 0.00060 0.00000 0.01418 0.01450 1.80317 A2 2.09508 -0.00005 0.00000 -0.00397 -0.00416 2.09092 A3 2.08128 -0.00008 0.00000 -0.00393 -0.00425 2.07703 A4 1.77696 -0.00057 0.00000 0.00114 0.00106 1.77802 A5 1.55902 0.00036 0.00000 0.01728 0.01716 1.57618 A6 2.00643 -0.00006 0.00000 -0.00755 -0.00767 1.99875 A7 2.15654 -0.00137 0.00000 -0.02053 -0.02086 2.13568 A8 2.04404 0.00029 0.00000 0.00145 0.00099 2.04502 A9 2.04081 0.00102 0.00000 0.00480 0.00427 2.04508 A10 1.77027 -0.00003 0.00000 0.03203 0.03224 1.80251 A11 2.10172 0.00001 0.00000 -0.01007 -0.01075 2.09097 A12 2.08950 0.00013 0.00000 -0.01098 -0.01228 2.07721 A13 1.77500 -0.00029 0.00000 0.00343 0.00346 1.77846 A14 1.54329 -0.00019 0.00000 0.03240 0.03256 1.57585 A15 2.00793 0.00008 0.00000 -0.00845 -0.00912 1.99881 A16 1.77027 -0.00003 0.00000 0.03203 0.03224 1.80251 A17 1.54329 -0.00019 0.00000 0.03240 0.03256 1.57585 A18 1.77500 -0.00029 0.00000 0.00343 0.00346 1.77846 A19 2.08950 0.00013 0.00000 -0.01098 -0.01228 2.07721 A20 2.10172 0.00001 0.00000 -0.01007 -0.01075 2.09097 A21 2.00793 0.00008 0.00000 -0.00845 -0.00912 1.99881 A22 2.15654 -0.00137 0.00000 -0.02053 -0.02086 2.13568 A23 2.04081 0.00102 0.00000 0.00480 0.00427 2.04508 A24 2.04404 0.00029 0.00000 0.00145 0.00099 2.04502 A25 1.78867 0.00060 0.00000 0.01418 0.01450 1.80317 A26 1.55902 0.00036 0.00000 0.01728 0.01716 1.57618 A27 1.77696 -0.00057 0.00000 0.00114 0.00106 1.77802 A28 2.08128 -0.00008 0.00000 -0.00393 -0.00425 2.07703 A29 2.09508 -0.00005 0.00000 -0.00397 -0.00416 2.09092 A30 2.00643 -0.00006 0.00000 -0.00755 -0.00767 1.99875 D1 1.16971 0.00027 0.00000 -0.04275 -0.04271 1.12700 D2 -1.65528 0.00028 0.00000 0.00870 0.00861 -1.64668 D3 3.11975 -0.00003 0.00000 -0.03311 -0.03304 3.08671 D4 0.29476 -0.00002 0.00000 0.01834 0.01827 0.31303 D5 -0.51146 -0.00049 0.00000 -0.07037 -0.07030 -0.58176 D6 2.94673 -0.00048 0.00000 -0.01892 -0.01899 2.92774 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09192 -0.00008 0.00000 -0.00185 -0.00196 -2.09388 D9 2.17744 -0.00005 0.00000 0.00189 0.00186 2.17929 D10 -2.17744 0.00005 0.00000 -0.00189 -0.00186 -2.17929 D11 2.01383 -0.00003 0.00000 -0.00374 -0.00382 2.01001 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09192 0.00008 0.00000 0.00185 0.00196 2.09388 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01383 0.00003 0.00000 0.00374 0.00382 -2.01001 D16 -1.16064 0.00006 0.00000 0.03402 0.03396 -1.12668 D17 -3.09822 0.00044 0.00000 0.01159 0.01174 -3.08649 D18 0.49334 -0.00015 0.00000 0.08834 0.08802 0.58136 D19 1.66490 -0.00008 0.00000 -0.01789 -0.01790 1.64700 D20 -0.27269 0.00030 0.00000 -0.04033 -0.04013 -0.31282 D21 -2.96431 -0.00029 0.00000 0.03643 0.03615 -2.92815 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09487 0.00009 0.00000 -0.00146 -0.00098 2.09389 D24 -2.17658 0.00011 0.00000 -0.00288 -0.00269 -2.17926 D25 2.17658 -0.00011 0.00000 0.00288 0.00269 2.17926 D26 -2.01174 -0.00002 0.00000 0.00142 0.00171 -2.01003 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09487 -0.00009 0.00000 0.00146 0.00098 -2.09389 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01174 0.00002 0.00000 -0.00142 -0.00171 2.01003 D31 1.16064 -0.00006 0.00000 -0.03402 -0.03396 1.12668 D32 -1.66490 0.00008 0.00000 0.01789 0.01790 -1.64700 D33 -0.49334 0.00015 0.00000 -0.08834 -0.08802 -0.58136 D34 2.96431 0.00029 0.00000 -0.03643 -0.03615 2.92815 D35 3.09822 -0.00044 0.00000 -0.01159 -0.01174 3.08649 D36 0.27269 -0.00030 0.00000 0.04033 0.04013 0.31282 D37 -1.16971 -0.00027 0.00000 0.04275 0.04271 -1.12700 D38 0.51146 0.00049 0.00000 0.07037 0.07030 0.58176 D39 -3.11975 0.00003 0.00000 0.03311 0.03304 -3.08671 D40 1.65528 -0.00028 0.00000 -0.00870 -0.00861 1.64668 D41 -2.94673 0.00048 0.00000 0.01892 0.01899 -2.92774 D42 -0.29476 0.00002 0.00000 -0.01834 -0.01827 -0.31303 Item Value Threshold Converged? Maximum Force 0.004460 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.107244 0.001800 NO RMS Displacement 0.026699 0.001200 NO Predicted change in Energy=-5.100623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176881 1.220305 1.108636 2 6 0 -0.413088 -0.000008 1.429397 3 6 0 0.176993 -1.220334 1.109569 4 6 0 0.176993 -1.220334 -1.109569 5 6 0 -0.413088 -0.000008 -1.429397 6 6 0 0.176881 1.220305 -1.108636 7 1 0 -0.344183 2.147546 1.332251 8 1 0 -1.488148 0.000017 1.615746 9 1 0 -1.488148 0.000017 -1.615746 10 1 0 1.260738 1.299308 -1.114489 11 1 0 -0.344183 2.147546 -1.332251 12 1 0 1.260738 1.299308 1.114489 13 1 0 -0.343990 -2.147515 1.333658 14 1 0 1.260869 -1.299272 1.115063 15 1 0 1.260869 -1.299272 -1.115063 16 1 0 -0.343990 -2.147515 -1.333658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392880 0.000000 3 C 2.440639 1.392724 0.000000 4 C 3.298053 2.878149 2.219139 0.000000 5 C 2.877297 2.858794 2.878149 1.392724 0.000000 6 C 2.217273 2.877297 3.298053 2.440639 1.392880 7 H 1.086870 2.150854 3.415234 4.192460 3.499062 8 H 2.125696 1.091091 2.125597 3.418961 3.229342 9 H 3.418140 3.229342 3.418961 2.125597 1.091091 10 H 2.474525 3.310782 3.531223 2.742831 2.142215 11 H 2.662558 3.499062 4.192460 3.415234 2.150854 12 H 1.086749 2.142215 2.742831 3.531223 3.310782 13 H 3.415282 2.150750 1.086878 2.664667 3.500148 14 H 2.742871 2.142201 1.086760 2.475885 3.311268 15 H 3.531025 3.311268 2.475885 1.086760 2.142201 16 H 4.192651 3.500148 2.664667 1.086878 2.150750 6 7 8 9 10 6 C 0.000000 7 H 2.662558 0.000000 8 H 3.418140 2.449675 0.000000 9 H 2.125696 3.822463 3.231492 0.000000 10 H 1.086749 3.046607 4.086406 3.081524 0.000000 11 H 1.086870 2.664502 3.822463 2.449675 1.828305 12 H 2.474525 1.828305 3.081524 4.086406 2.228978 13 H 4.192651 4.295060 2.449604 3.823607 4.522075 14 H 3.531025 3.808400 3.081546 4.086877 3.423963 15 H 2.742871 4.521735 4.086877 3.081546 2.598580 16 H 3.415282 5.055157 3.823607 2.449604 3.808382 11 12 13 14 15 11 H 0.000000 12 H 3.046607 0.000000 13 H 5.055157 3.808382 0.000000 14 H 4.521735 2.598580 1.828352 0.000000 15 H 3.808400 3.423963 3.048167 2.230126 0.000000 16 H 4.295060 4.522075 2.667316 3.048167 1.828352 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690862 -1.021425 1.108636 2 6 0 0.371502 -0.179636 1.429397 3 6 0 0.371502 1.175869 1.109569 4 6 0 0.371502 1.175869 -1.109569 5 6 0 0.371502 -0.179636 -1.429397 6 6 0 -0.690862 -1.021425 -1.108636 7 1 0 -0.625410 -2.083027 1.332251 8 1 0 1.339340 -0.647655 1.615746 9 1 0 1.339340 -0.647655 -1.615746 10 1 0 -1.701023 -0.620722 -1.114489 11 1 0 -0.625410 -2.083027 -1.332251 12 1 0 -1.701023 -0.620722 1.114489 13 1 0 1.244153 1.783790 1.333658 14 1 0 -0.569920 1.718770 1.115063 15 1 0 -0.569920 1.718770 -1.115063 16 1 0 1.244153 1.783790 -1.333658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4401962 3.5475855 2.2724484 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9208077964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat re.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900570 0.000000 0.000000 0.434710 Ang= 51.53 deg. Initial guess 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") 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 symmetry-blocked form, NReq=28029734. 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) = -234.543066925 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000027448 -0.000011645 -0.000519921 2 6 0.000062864 -0.000054790 0.000302122 3 6 -0.000045789 0.000091720 -0.000433807 4 6 -0.000045789 0.000091720 0.000433807 5 6 0.000062864 -0.000054790 -0.000302122 6 6 -0.000027448 -0.000011645 0.000519921 7 1 -0.000002897 0.000006993 -0.000005860 8 1 0.000002252 -0.000020481 -0.000035397 9 1 0.000002252 -0.000020481 0.000035397 10 1 0.000007608 0.000015494 -0.000053004 11 1 -0.000002897 0.000006993 0.000005860 12 1 0.000007608 0.000015494 0.000053004 13 1 -0.000000192 -0.000010575 -0.000038165 14 1 0.000003602 -0.000016716 0.000052253 15 1 0.000003602 -0.000016716 -0.000052253 16 1 -0.000000192 -0.000010575 0.000038165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519921 RMS 0.000155135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321231 RMS 0.000054612 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04538 0.00248 0.00748 0.00757 0.01300 Eigenvalues --- 0.02084 0.02540 0.02923 0.03260 0.03332 Eigenvalues --- 0.03972 0.04143 0.04421 0.05111 0.05418 Eigenvalues --- 0.05509 0.05566 0.05662 0.06153 0.06212 Eigenvalues --- 0.06873 0.07250 0.08036 0.11013 0.11049 Eigenvalues --- 0.12263 0.13664 0.19424 0.37749 0.37805 Eigenvalues --- 0.38208 0.38332 0.38589 0.38709 0.38814 Eigenvalues --- 0.38879 0.38885 0.38896 0.40941 0.46159 Eigenvalues --- 0.46444 0.54651 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D6 D5 1 0.60309 -0.52664 -0.13193 0.13193 0.12868 D38 D21 D34 D33 D18 1 -0.12868 0.11188 -0.11188 -0.10986 0.10986 RFO step: Lambda0=9.384642436D-08 Lambda=-2.60995671D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00426773 RMS(Int)= 0.00001543 Iteration 2 RMS(Cart)= 0.00001422 RMS(Int)= 0.00000901 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000901 ClnCor: largest displacement from symmetrization is 2.05D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63216 0.00004 0.00000 0.00080 0.00080 2.63297 R2 4.19004 -0.00032 0.00000 -0.02525 -0.02525 4.16479 R3 2.05389 0.00000 0.00000 0.00026 0.00026 2.05415 R4 2.05366 0.00001 0.00000 0.00024 0.00024 2.05390 R5 2.63187 -0.00005 0.00000 0.00126 0.00126 2.63312 R6 2.06186 -0.00001 0.00000 0.00004 0.00004 2.06190 R7 4.19356 -0.00030 0.00000 -0.03127 -0.03127 4.16229 R8 2.05390 0.00000 0.00000 0.00024 0.00024 2.05414 R9 2.05368 0.00000 0.00000 0.00020 0.00020 2.05388 R10 2.63187 -0.00005 0.00000 0.00126 0.00126 2.63312 R11 2.05368 0.00000 0.00000 0.00020 0.00020 2.05388 R12 2.05390 0.00000 0.00000 0.00024 0.00024 2.05414 R13 2.63216 0.00004 0.00000 0.00080 0.00080 2.63297 R14 2.06186 -0.00001 0.00000 0.00004 0.00004 2.06190 R15 2.05366 0.00001 0.00000 0.00024 0.00024 2.05390 R16 2.05389 0.00000 0.00000 0.00026 0.00026 2.05415 A1 1.80317 0.00003 0.00000 0.00381 0.00382 1.80698 A2 2.09092 0.00000 0.00000 -0.00135 -0.00136 2.08957 A3 2.07703 -0.00001 0.00000 -0.00152 -0.00154 2.07549 A4 1.77802 -0.00001 0.00000 0.00159 0.00159 1.77961 A5 1.57618 0.00002 0.00000 0.00385 0.00385 1.58003 A6 1.99875 -0.00001 0.00000 -0.00185 -0.00187 1.99689 A7 2.13568 -0.00006 0.00000 -0.00260 -0.00261 2.13307 A8 2.04502 0.00003 0.00000 -0.00025 -0.00027 2.04475 A9 2.04508 0.00000 0.00000 -0.00062 -0.00064 2.04444 A10 1.80251 0.00004 0.00000 0.00495 0.00495 1.80746 A11 2.09097 0.00000 0.00000 -0.00147 -0.00149 2.08949 A12 2.07721 0.00000 0.00000 -0.00167 -0.00169 2.07552 A13 1.77846 -0.00003 0.00000 0.00042 0.00042 1.77888 A14 1.57585 0.00001 0.00000 0.00474 0.00474 1.58059 A15 1.99881 -0.00001 0.00000 -0.00201 -0.00203 1.99678 A16 1.80251 0.00004 0.00000 0.00495 0.00495 1.80746 A17 1.57585 0.00001 0.00000 0.00474 0.00474 1.58059 A18 1.77846 -0.00003 0.00000 0.00042 0.00042 1.77888 A19 2.07721 0.00000 0.00000 -0.00167 -0.00169 2.07552 A20 2.09097 0.00000 0.00000 -0.00147 -0.00149 2.08949 A21 1.99881 -0.00001 0.00000 -0.00201 -0.00203 1.99678 A22 2.13568 -0.00006 0.00000 -0.00260 -0.00261 2.13307 A23 2.04508 0.00000 0.00000 -0.00062 -0.00064 2.04444 A24 2.04502 0.00003 0.00000 -0.00025 -0.00027 2.04475 A25 1.80317 0.00003 0.00000 0.00381 0.00382 1.80698 A26 1.57618 0.00002 0.00000 0.00385 0.00385 1.58003 A27 1.77802 -0.00001 0.00000 0.00159 0.00159 1.77961 A28 2.07703 -0.00001 0.00000 -0.00152 -0.00154 2.07549 A29 2.09092 0.00000 0.00000 -0.00134 -0.00136 2.08957 A30 1.99875 -0.00001 0.00000 -0.00185 -0.00187 1.99689 D1 1.12700 -0.00004 0.00000 -0.00813 -0.00813 1.11888 D2 -1.64668 0.00003 0.00000 0.00266 0.00266 -1.64402 D3 3.08671 -0.00003 0.00000 -0.00406 -0.00407 3.08265 D4 0.31303 0.00003 0.00000 0.00673 0.00672 0.31975 D5 -0.58176 -0.00007 0.00000 -0.01447 -0.01446 -0.59622 D6 2.92774 -0.00001 0.00000 -0.00368 -0.00368 2.92407 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09388 0.00000 0.00000 -0.00003 -0.00004 -2.09392 D9 2.17929 0.00000 0.00000 0.00080 0.00080 2.18010 D10 -2.17929 0.00000 0.00000 -0.00080 -0.00080 -2.18010 D11 2.01001 0.00000 0.00000 -0.00083 -0.00084 2.00917 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09388 0.00000 0.00000 0.00003 0.00004 2.09392 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01001 0.00000 0.00000 0.00083 0.00084 -2.00917 D16 -1.12668 0.00004 0.00000 0.00756 0.00756 -1.11911 D17 -3.08649 0.00005 0.00000 0.00422 0.00422 -3.08227 D18 0.58136 0.00007 0.00000 0.01559 0.01558 0.59694 D19 1.64700 -0.00002 0.00000 -0.00315 -0.00315 1.64385 D20 -0.31282 -0.00001 0.00000 -0.00650 -0.00649 -0.31931 D21 -2.92815 0.00001 0.00000 0.00487 0.00487 -2.92328 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09389 0.00000 0.00000 0.00028 0.00029 2.09418 D24 -2.17926 0.00000 0.00000 -0.00063 -0.00063 -2.17989 D25 2.17926 0.00000 0.00000 0.00063 0.00063 2.17989 D26 -2.01003 0.00001 0.00000 0.00091 0.00092 -2.00911 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09389 0.00000 0.00000 -0.00028 -0.00029 -2.09418 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01003 -0.00001 0.00000 -0.00091 -0.00092 2.00911 D31 1.12668 -0.00004 0.00000 -0.00756 -0.00756 1.11911 D32 -1.64700 0.00002 0.00000 0.00315 0.00315 -1.64385 D33 -0.58136 -0.00007 0.00000 -0.01559 -0.01558 -0.59694 D34 2.92815 -0.00001 0.00000 -0.00487 -0.00487 2.92328 D35 3.08649 -0.00005 0.00000 -0.00422 -0.00422 3.08227 D36 0.31282 0.00001 0.00000 0.00650 0.00649 0.31931 D37 -1.12700 0.00004 0.00000 0.00813 0.00813 -1.11888 D38 0.58176 0.00007 0.00000 0.01447 0.01446 0.59622 D39 -3.08671 0.00003 0.00000 0.00406 0.00407 -3.08265 D40 1.64668 -0.00003 0.00000 -0.00266 -0.00266 1.64402 D41 -2.92774 0.00001 0.00000 0.00368 0.00368 -2.92407 D42 -0.31303 -0.00003 0.00000 -0.00673 -0.00672 -0.31975 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.015637 0.001800 NO RMS Displacement 0.004269 0.001200 NO Predicted change in Energy=-1.304648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176560 1.220006 1.101956 2 6 0 -0.412187 0.000013 1.427986 3 6 0 0.176698 -1.219831 1.101295 4 6 0 0.176698 -1.219831 -1.101295 5 6 0 -0.412187 0.000013 -1.427986 6 6 0 0.176560 1.220006 -1.101956 7 1 0 -0.344308 2.147101 1.327293 8 1 0 -1.487401 -0.000251 1.613566 9 1 0 -1.487401 -0.000251 -1.613566 10 1 0 1.260455 1.299823 -1.111993 11 1 0 -0.344308 2.147101 -1.327293 12 1 0 1.260455 1.299823 1.111993 13 1 0 -0.344311 -2.147030 1.325856 14 1 0 1.260566 -1.299783 1.111940 15 1 0 1.260566 -1.299783 -1.111940 16 1 0 -0.344311 -2.147030 -1.325856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393306 0.000000 3 C 2.439837 1.393389 0.000000 4 C 3.287418 2.869158 2.202590 0.000000 5 C 2.869776 2.855972 2.869158 1.393389 0.000000 6 C 2.203912 2.869776 3.287418 2.439837 1.393306 7 H 1.087007 2.150519 3.414492 4.183983 3.493730 8 H 2.125921 1.091112 2.125799 3.409849 3.226007 9 H 3.410550 3.226007 3.409849 2.125799 1.091112 10 H 2.466327 3.307375 3.524462 2.742863 2.141749 11 H 2.651803 3.493730 4.183983 3.414492 2.150519 12 H 1.086876 2.141749 2.742863 3.524462 3.307375 13 H 3.414435 2.150542 1.087003 2.649945 3.492570 14 H 2.743083 2.141836 1.086866 2.465679 3.307385 15 H 3.525016 3.307385 2.465679 1.086866 2.141836 16 H 4.183600 3.492570 2.649945 1.087003 2.150542 6 7 8 9 10 6 C 0.000000 7 H 2.651803 0.000000 8 H 3.410550 2.449436 0.000000 9 H 2.125921 3.816599 3.227131 0.000000 10 H 1.086876 3.040273 4.082839 3.080986 0.000000 11 H 1.087007 2.654585 3.816599 2.449436 1.827429 12 H 2.466327 1.827429 3.080986 4.082839 2.223987 13 H 4.183600 4.294131 2.449100 3.815169 4.516545 14 H 3.525016 3.808281 3.080866 4.082706 3.421086 15 H 2.743083 4.517353 4.082706 3.080866 2.599605 16 H 3.414435 5.047649 3.815169 2.449100 3.808124 11 12 13 14 15 11 H 0.000000 12 H 3.040273 0.000000 13 H 5.047649 3.808124 0.000000 14 H 4.517353 2.599605 1.827354 0.000000 15 H 3.808281 3.421086 3.039130 2.223880 0.000000 16 H 4.294131 4.516545 2.651712 3.039130 1.827354 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370873 -1.175614 1.101956 2 6 0 0.370873 0.179010 1.427986 3 6 0 -0.689655 1.021677 1.101295 4 6 0 -0.689655 1.021677 -1.101295 5 6 0 0.370873 0.179010 -1.427986 6 6 0 0.370873 -1.175614 -1.101956 7 1 0 1.242908 -1.784188 1.327293 8 1 0 1.339110 0.646558 1.613566 9 1 0 1.339110 0.646558 -1.613566 10 1 0 -0.570607 -1.718581 -1.111993 11 1 0 1.242908 -1.784188 -1.327293 12 1 0 -0.570607 -1.718581 1.111993 13 1 0 -0.623407 2.083166 1.325856 14 1 0 -1.700550 0.622610 1.111940 15 1 0 -1.700550 0.622610 -1.111940 16 1 0 -0.623407 2.083166 -1.325856 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4432977 3.5733677 2.2832044 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.2259104954 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat re.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900442 0.000000 0.000000 -0.434975 Ang= -51.57 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543078808 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000002595 0.000000291 0.000015178 2 6 -0.000025622 0.000036630 0.000080760 3 6 0.000016940 -0.000095357 -0.000012476 4 6 0.000016940 -0.000095357 0.000012476 5 6 -0.000025622 0.000036630 -0.000080760 6 6 0.000002595 0.000000291 -0.000015178 7 1 0.000007586 -0.000004048 0.000006247 8 1 -0.000001810 0.000037441 -0.000003177 9 1 -0.000001810 0.000037441 0.000003177 10 1 -0.000007560 0.000009064 -0.000040367 11 1 0.000007586 -0.000004048 -0.000006247 12 1 -0.000007560 0.000009064 0.000040367 13 1 0.000007396 0.000010117 0.000046156 14 1 0.000000475 0.000005863 0.000006591 15 1 0.000000475 0.000005863 -0.000006591 16 1 0.000007396 0.000010117 -0.000046156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095357 RMS 0.000031593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097979 RMS 0.000023759 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04736 0.00248 0.00748 0.00787 0.01300 Eigenvalues --- 0.01692 0.02540 0.03183 0.03332 0.03889 Eigenvalues --- 0.03972 0.04143 0.04421 0.05194 0.05418 Eigenvalues --- 0.05476 0.05566 0.05662 0.05808 0.06203 Eigenvalues --- 0.06913 0.07247 0.08022 0.11014 0.11050 Eigenvalues --- 0.12415 0.13664 0.19551 0.37749 0.37756 Eigenvalues --- 0.38208 0.38332 0.38586 0.38655 0.38814 Eigenvalues --- 0.38878 0.38885 0.38901 0.40923 0.46161 Eigenvalues --- 0.46444 0.54979 Eigenvectors required to have negative eigenvalues: R2 R7 D17 D35 D36 1 -0.59617 0.51886 0.15180 -0.15180 -0.14050 D20 D42 D4 D39 D3 1 0.14050 -0.12414 0.12414 -0.11502 0.11502 RFO step: Lambda0=7.351370061D-09 Lambda=-5.92673583D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063032 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 4.36D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63297 0.00001 0.00000 0.00001 0.00001 2.63298 R2 4.16479 0.00008 0.00000 0.00193 0.00193 4.16672 R3 2.05415 0.00000 0.00000 -0.00001 -0.00001 2.05413 R4 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R5 2.63312 0.00010 0.00000 0.00003 0.00003 2.63315 R6 2.06190 0.00000 0.00000 0.00002 0.00002 2.06192 R7 4.16229 0.00010 0.00000 0.00310 0.00310 4.16539 R8 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R9 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R10 2.63312 0.00010 0.00000 0.00003 0.00003 2.63315 R11 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R12 2.05414 0.00000 0.00000 -0.00001 -0.00001 2.05413 R13 2.63297 0.00001 0.00000 0.00001 0.00001 2.63298 R14 2.06190 0.00000 0.00000 0.00002 0.00002 2.06192 R15 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R16 2.05415 0.00000 0.00000 -0.00001 -0.00001 2.05413 A1 1.80698 0.00001 0.00000 -0.00010 -0.00010 1.80688 A2 2.08957 -0.00001 0.00000 -0.00010 -0.00010 2.08946 A3 2.07549 0.00000 0.00000 0.00014 0.00014 2.07563 A4 1.77961 0.00000 0.00000 -0.00003 -0.00003 1.77958 A5 1.58003 0.00002 0.00000 0.00016 0.00016 1.58019 A6 1.99689 -0.00001 0.00000 -0.00004 -0.00004 1.99685 A7 2.13307 0.00000 0.00000 0.00031 0.00031 2.13338 A8 2.04475 -0.00003 0.00000 -0.00023 -0.00023 2.04452 A9 2.04444 0.00003 0.00000 0.00016 0.00016 2.04460 A10 1.80746 0.00000 0.00000 -0.00034 -0.00034 1.80712 A11 2.08949 -0.00001 0.00000 -0.00005 -0.00005 2.08944 A12 2.07552 -0.00001 0.00000 -0.00002 -0.00002 2.07550 A13 1.77888 0.00003 0.00000 0.00066 0.00066 1.77954 A14 1.58059 0.00000 0.00000 -0.00034 -0.00034 1.58025 A15 1.99678 0.00000 0.00000 0.00008 0.00008 1.99686 A16 1.80746 0.00000 0.00000 -0.00034 -0.00034 1.80712 A17 1.58059 0.00000 0.00000 -0.00034 -0.00034 1.58025 A18 1.77888 0.00003 0.00000 0.00066 0.00066 1.77954 A19 2.07552 -0.00001 0.00000 -0.00002 -0.00002 2.07550 A20 2.08949 -0.00001 0.00000 -0.00005 -0.00005 2.08944 A21 1.99678 0.00000 0.00000 0.00008 0.00008 1.99686 A22 2.13307 0.00000 0.00000 0.00031 0.00031 2.13338 A23 2.04444 0.00003 0.00000 0.00016 0.00016 2.04460 A24 2.04475 -0.00003 0.00000 -0.00023 -0.00023 2.04452 A25 1.80698 0.00001 0.00000 -0.00010 -0.00010 1.80688 A26 1.58003 0.00002 0.00000 0.00016 0.00016 1.58019 A27 1.77961 0.00000 0.00000 -0.00003 -0.00003 1.77958 A28 2.07549 0.00000 0.00000 0.00014 0.00014 2.07563 A29 2.08957 -0.00001 0.00000 -0.00010 -0.00010 2.08946 A30 1.99689 -0.00001 0.00000 -0.00004 -0.00004 1.99685 D1 1.11888 -0.00001 0.00000 0.00035 0.00035 1.11923 D2 -1.64402 -0.00001 0.00000 -0.00037 -0.00037 -1.64439 D3 3.08265 0.00000 0.00000 0.00018 0.00018 3.08283 D4 0.31975 0.00000 0.00000 -0.00054 -0.00054 0.31921 D5 -0.59622 -0.00003 0.00000 0.00017 0.00017 -0.59605 D6 2.92407 -0.00003 0.00000 -0.00055 -0.00055 2.92352 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09392 0.00000 0.00000 -0.00018 -0.00018 -2.09410 D9 2.18010 0.00000 0.00000 -0.00017 -0.00017 2.17992 D10 -2.18010 0.00000 0.00000 0.00017 0.00017 -2.17992 D11 2.00917 0.00000 0.00000 -0.00001 -0.00001 2.00916 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09392 0.00000 0.00000 0.00018 0.00018 2.09410 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00917 0.00000 0.00000 0.00001 0.00001 -2.00916 D16 -1.11911 0.00001 0.00000 -0.00023 -0.00023 -1.11935 D17 -3.08227 -0.00002 0.00000 -0.00079 -0.00079 -3.08306 D18 0.59694 0.00001 0.00000 -0.00084 -0.00084 0.59610 D19 1.64385 0.00000 0.00000 0.00041 0.00041 1.64425 D20 -0.31931 -0.00004 0.00000 -0.00015 -0.00015 -0.31946 D21 -2.92328 0.00000 0.00000 -0.00020 -0.00020 -2.92349 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09418 -0.00001 0.00000 -0.00016 -0.00016 2.09402 D24 -2.17989 0.00000 0.00000 -0.00009 -0.00009 -2.17998 D25 2.17989 0.00000 0.00000 0.00009 0.00009 2.17998 D26 -2.00911 -0.00001 0.00000 -0.00007 -0.00007 -2.00918 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09418 0.00001 0.00000 0.00016 0.00016 -2.09402 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00911 0.00001 0.00000 0.00007 0.00007 2.00918 D31 1.11911 -0.00001 0.00000 0.00023 0.00023 1.11935 D32 -1.64385 0.00000 0.00000 -0.00041 -0.00041 -1.64425 D33 -0.59694 -0.00001 0.00000 0.00084 0.00084 -0.59610 D34 2.92328 0.00000 0.00000 0.00020 0.00020 2.92349 D35 3.08227 0.00002 0.00000 0.00079 0.00079 3.08306 D36 0.31931 0.00004 0.00000 0.00015 0.00015 0.31946 D37 -1.11888 0.00001 0.00000 -0.00035 -0.00035 -1.11923 D38 0.59622 0.00003 0.00000 -0.00017 -0.00017 0.59605 D39 -3.08265 0.00000 0.00000 -0.00018 -0.00018 -3.08283 D40 1.64402 0.00001 0.00000 0.00037 0.00037 1.64439 D41 -2.92407 0.00003 0.00000 0.00055 0.00055 -2.92352 D42 -0.31975 0.00000 0.00000 0.00054 0.00054 -0.31921 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002872 0.001800 NO RMS Displacement 0.000630 0.001200 YES Predicted change in Energy=-2.926610D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176598 1.220029 1.102466 2 6 0 -0.412138 -0.000012 1.428355 3 6 0 0.176663 -1.220034 1.102116 4 6 0 0.176663 -1.220034 -1.102116 5 6 0 -0.412138 -0.000012 -1.428355 6 6 0 0.176598 1.220029 -1.102466 7 1 0 -0.344452 2.147023 1.327766 8 1 0 -1.487317 -0.000003 1.614191 9 1 0 -1.487317 -0.000003 -1.614191 10 1 0 1.260466 1.300063 -1.112679 11 1 0 -0.344452 2.147023 -1.327766 12 1 0 1.260466 1.300063 1.112679 13 1 0 -0.344288 -2.147089 1.327376 14 1 0 1.260540 -1.299930 1.112392 15 1 0 1.260540 -1.299930 -1.112392 16 1 0 -0.344288 -2.147089 -1.327376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393311 0.000000 3 C 2.440063 1.393403 0.000000 4 C 3.288478 2.870266 2.204232 0.000000 5 C 2.870569 2.856711 2.870266 1.393403 0.000000 6 C 2.204932 2.870569 3.288478 2.440063 1.393311 7 H 1.087001 2.150456 3.414609 4.184849 3.494359 8 H 2.125783 1.091121 2.125918 3.411104 3.226934 9 H 3.411351 3.226934 3.411104 2.125918 1.091121 10 H 2.467395 3.308271 3.525738 2.743288 2.141834 11 H 2.652704 3.494359 4.184849 3.414609 2.150456 12 H 1.086866 2.141834 2.743288 3.525738 3.308271 13 H 3.414585 2.150521 1.086998 2.652028 3.494080 14 H 2.743214 2.141839 1.086866 2.466823 3.308026 15 H 3.525722 3.308026 2.466823 1.086866 2.141839 16 H 4.184846 3.494080 2.652028 1.086998 2.150521 6 7 8 9 10 6 C 0.000000 7 H 2.652704 0.000000 8 H 3.411351 2.449062 0.000000 9 H 2.125783 3.817194 3.228383 0.000000 10 H 1.086866 3.041195 4.083663 3.080909 0.000000 11 H 1.087001 2.655531 3.817194 2.449062 1.827392 12 H 2.467395 1.827392 3.080909 4.083663 2.225357 13 H 4.184846 4.294113 2.449237 3.816977 4.517960 14 H 3.525722 3.808395 3.080963 4.083477 3.422119 15 H 2.743214 4.517948 4.083477 3.080963 2.599993 16 H 3.414585 5.048681 3.816977 2.449237 3.808437 11 12 13 14 15 11 H 0.000000 12 H 3.041195 0.000000 13 H 5.048681 3.808437 0.000000 14 H 4.517948 2.599993 1.827395 0.000000 15 H 3.808395 3.422119 3.040661 2.224783 0.000000 16 H 4.294113 4.517960 2.654752 3.040661 1.827395 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176992 -1.220026 1.102466 2 6 0 0.411777 0.000000 1.428355 3 6 0 -0.176992 1.220037 1.102116 4 6 0 -0.176992 1.220037 -1.102116 5 6 0 0.411777 0.000000 -1.428355 6 6 0 -0.176992 -1.220026 -1.102466 7 1 0 0.344033 -2.147034 1.327766 8 1 0 1.486956 -0.000039 1.614191 9 1 0 1.486956 -0.000039 -1.614191 10 1 0 -1.260862 -1.300031 -1.112679 11 1 0 0.344033 -2.147034 -1.327766 12 1 0 -1.260862 -1.300031 1.112679 13 1 0 0.343984 2.147079 1.327376 14 1 0 -1.260867 1.299962 1.112392 15 1 0 -1.260867 1.299962 -1.112392 16 1 0 0.343984 2.147079 -1.327376 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4427602 3.5704844 2.2818577 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.1869307986 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat re.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974832 0.000000 0.000000 0.222940 Ang= 25.76 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543092704 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000012568 -0.000015935 0.000120661 2 6 0.000035622 0.000020109 -0.000104446 3 6 -0.000009822 0.000008656 0.000042353 4 6 -0.000009822 0.000008656 -0.000042353 5 6 0.000035622 0.000020109 0.000104446 6 6 -0.000012568 -0.000015935 -0.000120661 7 1 -0.000002768 -0.000004915 -0.000001078 8 1 0.000003223 -0.000006643 0.000033855 9 1 0.000003223 -0.000006643 -0.000033855 10 1 -0.000005868 -0.000001317 0.000005632 11 1 -0.000002768 -0.000004915 0.000001078 12 1 -0.000005868 -0.000001317 -0.000005632 13 1 -0.000000931 0.000003895 0.000008031 14 1 -0.000006887 -0.000003850 0.000019111 15 1 -0.000006887 -0.000003850 -0.000019111 16 1 -0.000000931 0.000003895 -0.000008031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120661 RMS 0.000036129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072736 RMS 0.000014921 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03843 -0.00983 0.00248 0.00748 0.01300 Eigenvalues --- 0.01433 0.02540 0.03178 0.03332 0.03644 Eigenvalues --- 0.03972 0.04143 0.04421 0.05015 0.05308 Eigenvalues --- 0.05418 0.05566 0.05625 0.05662 0.06191 Eigenvalues --- 0.06433 0.07245 0.07751 0.11014 0.11050 Eigenvalues --- 0.12426 0.13664 0.20195 0.37715 0.37749 Eigenvalues --- 0.38208 0.38332 0.38579 0.38621 0.38814 Eigenvalues --- 0.38877 0.38885 0.38914 0.40931 0.46161 Eigenvalues --- 0.46444 0.55109 Eigenvectors required to have negative eigenvalues: R2 R7 D35 D17 D42 1 -0.68315 0.39708 -0.17954 0.17954 -0.14164 D4 D36 D20 D5 D38 1 0.14164 -0.14010 0.14010 -0.10914 0.10914 RFO step: Lambda0=8.406619062D-08 Lambda=-9.82851665D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.534 Iteration 1 RMS(Cart)= 0.03035013 RMS(Int)= 0.00499159 Iteration 2 RMS(Cart)= 0.00701251 RMS(Int)= 0.00052689 Iteration 3 RMS(Cart)= 0.00000994 RMS(Int)= 0.00052686 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052686 ClnCor: largest displacement from symmetrization is 1.08D-06 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63298 -0.00004 0.00000 -0.00453 -0.00454 2.62844 R2 4.16672 0.00007 0.00000 0.13599 0.13595 4.30267 R3 2.05413 0.00000 0.00000 -0.00199 -0.00199 2.05215 R4 2.05388 -0.00001 0.00000 -0.00209 -0.00209 2.05179 R5 2.63315 -0.00002 0.00000 -0.01885 -0.01884 2.61431 R6 2.06192 0.00000 0.00000 0.00048 0.00048 2.06240 R7 4.16539 0.00004 0.00000 0.24561 0.24565 4.41104 R8 2.05413 0.00000 0.00000 -0.00153 -0.00153 2.05260 R9 2.05388 -0.00001 0.00000 -0.00205 -0.00205 2.05183 R10 2.63315 -0.00002 0.00000 -0.01885 -0.01884 2.61431 R11 2.05388 -0.00001 0.00000 -0.00205 -0.00205 2.05183 R12 2.05413 0.00000 0.00000 -0.00153 -0.00153 2.05260 R13 2.63298 -0.00004 0.00000 -0.00453 -0.00454 2.62844 R14 2.06192 0.00000 0.00000 0.00048 0.00048 2.06240 R15 2.05388 -0.00001 0.00000 -0.00209 -0.00209 2.05179 R16 2.05413 0.00000 0.00000 -0.00199 -0.00199 2.05215 A1 1.80688 -0.00002 0.00000 -0.02038 -0.01959 1.78728 A2 2.08946 0.00000 0.00000 0.00132 0.00088 2.09034 A3 2.07563 0.00000 0.00000 0.01081 0.01036 2.08599 A4 1.77958 0.00001 0.00000 -0.00438 -0.00468 1.77489 A5 1.58019 0.00000 0.00000 -0.01605 -0.01623 1.56396 A6 1.99685 0.00000 0.00000 0.00955 0.00936 2.00620 A7 2.13338 0.00004 0.00000 0.03353 0.03232 2.16569 A8 2.04452 -0.00001 0.00000 0.00165 0.00003 2.04455 A9 2.04460 -0.00002 0.00000 -0.00273 -0.00448 2.04012 A10 1.80712 -0.00001 0.00000 -0.04049 -0.03983 1.76729 A11 2.08944 0.00000 0.00000 0.00447 0.00384 2.09328 A12 2.07550 0.00000 0.00000 0.01790 0.01665 2.09215 A13 1.77954 0.00001 0.00000 0.00604 0.00565 1.78519 A14 1.58025 0.00001 0.00000 -0.02634 -0.02603 1.55422 A15 1.99686 0.00000 0.00000 0.00988 0.00949 2.00634 A16 1.80712 -0.00001 0.00000 -0.04049 -0.03983 1.76729 A17 1.58025 0.00001 0.00000 -0.02634 -0.02603 1.55422 A18 1.77954 0.00001 0.00000 0.00604 0.00565 1.78519 A19 2.07550 0.00000 0.00000 0.01790 0.01665 2.09215 A20 2.08944 0.00000 0.00000 0.00447 0.00384 2.09328 A21 1.99686 0.00000 0.00000 0.00988 0.00949 2.00634 A22 2.13338 0.00004 0.00000 0.03353 0.03232 2.16569 A23 2.04460 -0.00002 0.00000 -0.00273 -0.00448 2.04012 A24 2.04452 -0.00001 0.00000 0.00165 0.00003 2.04455 A25 1.80688 -0.00002 0.00000 -0.02038 -0.01959 1.78728 A26 1.58019 0.00000 0.00000 -0.01605 -0.01623 1.56396 A27 1.77958 0.00001 0.00000 -0.00438 -0.00468 1.77489 A28 2.07563 0.00000 0.00000 0.01081 0.01036 2.08599 A29 2.08946 0.00000 0.00000 0.00132 0.00088 2.09034 A30 1.99685 0.00000 0.00000 0.00955 0.00936 2.00620 D1 1.11923 0.00000 0.00000 0.05064 0.05073 1.16996 D2 -1.64439 -0.00001 0.00000 -0.04536 -0.04565 -1.69004 D3 3.08283 0.00000 0.00000 0.03117 0.03142 3.11425 D4 0.31921 -0.00001 0.00000 -0.06483 -0.06496 0.25425 D5 -0.59605 0.00001 0.00000 0.07829 0.07846 -0.51759 D6 2.92352 0.00000 0.00000 -0.01771 -0.01792 2.90560 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09410 0.00000 0.00000 -0.00364 -0.00375 -2.09785 D9 2.17992 0.00000 0.00000 -0.00915 -0.00912 2.17081 D10 -2.17992 0.00000 0.00000 0.00915 0.00912 -2.17081 D11 2.00916 0.00000 0.00000 0.00551 0.00537 2.01453 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09410 0.00000 0.00000 0.00364 0.00375 2.09785 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00916 0.00000 0.00000 -0.00551 -0.00537 -2.01453 D16 -1.11935 -0.00001 0.00000 -0.04066 -0.04086 -1.16021 D17 -3.08306 -0.00001 0.00000 -0.02139 -0.02154 -3.10460 D18 0.59610 0.00000 0.00000 -0.09016 -0.09053 0.50557 D19 1.64425 0.00001 0.00000 0.05624 0.05619 1.70044 D20 -0.31946 0.00001 0.00000 0.07550 0.07552 -0.24394 D21 -2.92349 0.00002 0.00000 0.00674 0.00652 -2.91696 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09402 0.00000 0.00000 0.00507 0.00569 2.09971 D24 -2.17998 0.00000 0.00000 0.00962 0.00985 -2.17013 D25 2.17998 0.00000 0.00000 -0.00962 -0.00985 2.17013 D26 -2.00918 0.00000 0.00000 -0.00454 -0.00416 -2.01334 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09402 0.00000 0.00000 -0.00508 -0.00569 -2.09971 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00918 0.00000 0.00000 0.00454 0.00416 2.01334 D31 1.11935 0.00001 0.00000 0.04066 0.04086 1.16021 D32 -1.64425 -0.00001 0.00000 -0.05624 -0.05619 -1.70044 D33 -0.59610 0.00000 0.00000 0.09016 0.09053 -0.50557 D34 2.92349 -0.00002 0.00000 -0.00674 -0.00652 2.91696 D35 3.08306 0.00001 0.00000 0.02139 0.02154 3.10460 D36 0.31946 -0.00001 0.00000 -0.07550 -0.07552 0.24394 D37 -1.11923 0.00000 0.00000 -0.05064 -0.05073 -1.16996 D38 0.59605 -0.00001 0.00000 -0.07829 -0.07846 0.51759 D39 -3.08283 0.00000 0.00000 -0.03117 -0.03142 -3.11425 D40 1.64439 0.00001 0.00000 0.04536 0.04565 1.69004 D41 -2.92352 0.00000 0.00000 0.01771 0.01792 -2.90560 D42 -0.31921 0.00001 0.00000 0.06483 0.06496 -0.25425 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.133843 0.001800 NO RMS Displacement 0.036026 0.001200 NO Predicted change in Energy=-8.223473D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178539 1.225529 1.138437 2 6 0 -0.406443 -0.000507 1.437206 3 6 0 0.178249 -1.224872 1.167112 4 6 0 0.178249 -1.224872 -1.167112 5 6 0 -0.406443 -0.000507 -1.437206 6 6 0 0.178539 1.225529 -1.138437 7 1 0 -0.355007 2.145402 1.358542 8 1 0 -1.475455 -0.001758 1.656995 9 1 0 -1.475455 -0.001758 -1.656995 10 1 0 1.260639 1.314312 -1.131015 11 1 0 -0.355007 2.145402 -1.358542 12 1 0 1.260639 1.314312 1.131015 13 1 0 -0.354558 -2.142762 1.398203 14 1 0 1.260108 -1.315296 1.149111 15 1 0 1.260108 -1.315296 -1.149111 16 1 0 -0.354558 -2.142762 -1.398203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390910 0.000000 3 C 2.450568 1.383432 0.000000 4 C 3.364523 2.936563 2.334224 0.000000 5 C 2.911924 2.874411 2.936563 1.383432 0.000000 6 C 2.276874 2.911924 3.364523 2.450568 1.390910 7 H 1.085949 2.147967 3.417566 4.245237 3.524738 8 H 2.123872 1.091373 2.114410 3.493755 3.273662 9 H 3.472228 3.273662 3.493755 2.114410 1.091373 10 H 2.515797 3.332217 3.591714 2.760494 2.145149 11 H 2.713990 3.524738 4.245237 3.417566 2.147967 12 H 1.085762 2.145149 2.760494 3.591714 3.332217 13 H 3.420095 2.143238 1.086190 2.776192 3.554080 14 H 2.761466 2.142209 1.085780 2.558024 3.345907 15 H 3.585869 3.345907 2.558024 1.085780 2.142209 16 H 4.250190 3.554080 2.776192 1.086190 2.143238 6 7 8 9 10 6 C 0.000000 7 H 2.713990 0.000000 8 H 3.472228 2.440242 0.000000 9 H 2.123872 3.867708 3.313990 0.000000 10 H 1.085762 3.082031 4.122045 3.081381 0.000000 11 H 1.085949 2.717083 3.867708 2.440242 1.831063 12 H 2.515797 1.831063 3.081381 4.122045 2.262030 13 H 4.250190 4.288348 2.430490 3.895451 4.577899 14 H 3.585869 3.824773 3.076789 4.133149 3.480490 15 H 2.761466 4.568736 4.133149 3.076789 2.629670 16 H 3.420095 5.097842 3.895451 2.430490 3.825129 11 12 13 14 15 11 H 0.000000 12 H 3.082031 0.000000 13 H 5.097842 3.825129 0.000000 14 H 4.568736 2.629670 1.831363 0.000000 15 H 3.824773 3.480490 3.127404 2.298223 0.000000 16 H 4.288348 4.577899 2.796405 3.127404 1.831363 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.368077 -1.182221 1.138437 2 6 0 0.368077 0.176222 1.437206 3 6 0 -0.686869 1.029464 1.167112 4 6 0 -0.686869 1.029464 -1.167112 5 6 0 0.368077 0.176222 -1.437206 6 6 0 0.368077 -1.182221 -1.138437 7 1 0 1.245740 -1.782676 1.358542 8 1 0 1.332354 0.637696 1.656995 9 1 0 1.332354 0.637696 -1.656995 10 1 0 -0.570319 -1.728332 -1.131015 11 1 0 1.245740 -1.782676 -1.358542 12 1 0 -0.570319 -1.728332 1.131015 13 1 0 -0.601263 2.087328 1.398203 14 1 0 -1.702218 0.645197 1.149111 15 1 0 -1.702218 0.645197 -1.149111 16 1 0 -0.601263 2.087328 -1.398203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4198461 3.4010900 2.2034347 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1590290132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat re.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975327 0.000000 0.000000 -0.220765 Ang= -25.51 deg. Initial guess 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") 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 symmetry-blocked form, NReq=28029734. 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) = -234.542333624 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001109328 0.001501148 -0.006270885 2 6 -0.003154249 -0.001066832 0.004901828 3 6 0.001384221 -0.001030737 -0.000234293 4 6 0.001384221 -0.001030737 0.000234293 5 6 -0.003154249 -0.001066832 -0.004901828 6 6 0.001109328 0.001501148 0.006270885 7 1 0.000104683 0.000385677 0.000049318 8 1 -0.000311731 0.000413787 -0.001722137 9 1 -0.000311731 0.000413787 0.001722137 10 1 0.000455002 -0.000049103 -0.000042009 11 1 0.000104683 0.000385677 -0.000049318 12 1 0.000455002 -0.000049103 0.000042009 13 1 -0.000090376 -0.000320285 -0.000770993 14 1 0.000503123 0.000166345 -0.001512496 15 1 0.000503123 0.000166345 0.001512496 16 1 -0.000090376 -0.000320285 0.000770993 ------------------------------------------------------------------- Cartesian Forces: Max 0.006270885 RMS 0.001913090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004105244 RMS 0.000924674 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03679 0.00248 0.00748 0.00781 0.01299 Eigenvalues --- 0.01546 0.02537 0.03179 0.03331 0.03710 Eigenvalues --- 0.03969 0.04141 0.04419 0.05152 0.05417 Eigenvalues --- 0.05455 0.05564 0.05595 0.05660 0.06190 Eigenvalues --- 0.06522 0.07237 0.07800 0.10999 0.11011 Eigenvalues --- 0.12360 0.13628 0.20293 0.37685 0.37749 Eigenvalues --- 0.38208 0.38331 0.38570 0.38605 0.38814 Eigenvalues --- 0.38877 0.38885 0.38921 0.40921 0.46148 Eigenvalues --- 0.46435 0.55258 Eigenvectors required to have negative eigenvalues: R2 R7 D36 D20 D35 1 0.59942 -0.51803 0.17232 -0.17232 0.16448 D17 D39 D3 D42 D4 1 -0.16448 0.11530 -0.11530 0.10827 -0.10826 RFO step: Lambda0=2.190583535D-04 Lambda=-1.48097837D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03031253 RMS(Int)= 0.00150361 Iteration 2 RMS(Cart)= 0.00181399 RMS(Int)= 0.00037092 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00037092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037092 ClnCor: largest displacement from symmetrization is 1.18D-07 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62844 0.00277 0.00000 0.00344 0.00343 2.63187 R2 4.30267 -0.00411 0.00000 -0.10707 -0.10711 4.19556 R3 2.05215 0.00028 0.00000 0.00169 0.00169 2.05383 R4 2.05179 0.00045 0.00000 0.00178 0.00178 2.05358 R5 2.61431 0.00202 0.00000 0.01750 0.01751 2.63182 R6 2.06240 -0.00004 0.00000 -0.00059 -0.00059 2.06180 R7 4.41104 -0.00141 0.00000 -0.21269 -0.21264 4.19840 R8 2.05260 0.00015 0.00000 0.00126 0.00126 2.05387 R9 2.05183 0.00051 0.00000 0.00180 0.00180 2.05362 R10 2.61431 0.00202 0.00000 0.01750 0.01751 2.63182 R11 2.05183 0.00051 0.00000 0.00180 0.00180 2.05362 R12 2.05260 0.00015 0.00000 0.00126 0.00126 2.05387 R13 2.62844 0.00277 0.00000 0.00344 0.00343 2.63187 R14 2.06240 -0.00004 0.00000 -0.00059 -0.00059 2.06180 R15 2.05179 0.00045 0.00000 0.00178 0.00178 2.05358 R16 2.05215 0.00028 0.00000 0.00169 0.00169 2.05383 A1 1.78728 0.00089 0.00000 0.01444 0.01503 1.80232 A2 2.09034 0.00007 0.00000 0.00094 0.00069 2.09103 A3 2.08599 -0.00019 0.00000 -0.00804 -0.00828 2.07771 A4 1.77489 -0.00056 0.00000 0.00261 0.00239 1.77728 A5 1.56396 -0.00008 0.00000 0.01157 0.01139 1.57535 A6 2.00620 -0.00001 0.00000 -0.00692 -0.00699 1.99922 A7 2.16569 -0.00243 0.00000 -0.02862 -0.02941 2.13628 A8 2.04455 0.00067 0.00000 0.00203 0.00091 2.04546 A9 2.04012 0.00153 0.00000 0.00684 0.00557 2.04569 A10 1.76729 0.00044 0.00000 0.03401 0.03447 1.80177 A11 2.09328 0.00029 0.00000 -0.00190 -0.00232 2.09096 A12 2.09215 0.00010 0.00000 -0.01386 -0.01470 2.07745 A13 1.78519 -0.00076 0.00000 -0.00582 -0.00615 1.77904 A14 1.55422 -0.00092 0.00000 0.02053 0.02077 1.57498 A15 2.00634 0.00014 0.00000 -0.00699 -0.00724 1.99911 A16 1.76729 0.00044 0.00000 0.03401 0.03447 1.80177 A17 1.55422 -0.00092 0.00000 0.02053 0.02077 1.57498 A18 1.78519 -0.00076 0.00000 -0.00582 -0.00615 1.77904 A19 2.09215 0.00010 0.00000 -0.01386 -0.01470 2.07745 A20 2.09328 0.00029 0.00000 -0.00190 -0.00232 2.09096 A21 2.00634 0.00014 0.00000 -0.00699 -0.00724 1.99911 A22 2.16569 -0.00243 0.00000 -0.02862 -0.02941 2.13628 A23 2.04012 0.00153 0.00000 0.00684 0.00557 2.04569 A24 2.04455 0.00067 0.00000 0.00203 0.00091 2.04546 A25 1.78728 0.00089 0.00000 0.01444 0.01503 1.80232 A26 1.56396 -0.00008 0.00000 0.01157 0.01139 1.57535 A27 1.77489 -0.00056 0.00000 0.00261 0.00239 1.77728 A28 2.08599 -0.00019 0.00000 -0.00804 -0.00828 2.07771 A29 2.09034 0.00007 0.00000 0.00094 0.00069 2.09103 A30 2.00620 -0.00001 0.00000 -0.00692 -0.00699 1.99922 D1 1.16996 -0.00003 0.00000 -0.04170 -0.04163 1.12833 D2 -1.69004 0.00066 0.00000 0.03971 0.03945 -1.65060 D3 3.11425 -0.00008 0.00000 -0.02791 -0.02769 3.08655 D4 0.25425 0.00061 0.00000 0.05349 0.05338 0.30763 D5 -0.51759 -0.00041 0.00000 -0.06169 -0.06157 -0.57916 D6 2.90560 0.00029 0.00000 0.01971 0.01950 2.92510 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09785 0.00011 0.00000 0.00366 0.00360 -2.09424 D9 2.17081 0.00020 0.00000 0.00790 0.00793 2.17873 D10 -2.17081 -0.00020 0.00000 -0.00790 -0.00793 -2.17873 D11 2.01453 -0.00008 0.00000 -0.00424 -0.00432 2.01021 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09785 -0.00011 0.00000 -0.00366 -0.00360 2.09424 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01453 0.00008 0.00000 0.00424 0.00432 -2.01021 D16 -1.16021 0.00028 0.00000 0.03233 0.03215 -1.12806 D17 -3.10460 0.00079 0.00000 0.01667 0.01654 -3.08806 D18 0.50557 -0.00053 0.00000 0.07332 0.07302 0.57859 D19 1.70044 -0.00054 0.00000 -0.04957 -0.04962 1.65083 D20 -0.24394 -0.00003 0.00000 -0.06523 -0.06523 -0.30918 D21 -2.91696 -0.00135 0.00000 -0.00859 -0.00875 -2.92572 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09971 -0.00006 0.00000 -0.00636 -0.00591 2.09380 D24 -2.17013 -0.00020 0.00000 -0.00924 -0.00906 -2.17919 D25 2.17013 0.00020 0.00000 0.00924 0.00906 2.17919 D26 -2.01334 0.00014 0.00000 0.00289 0.00315 -2.01019 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09971 0.00006 0.00000 0.00636 0.00591 -2.09380 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01334 -0.00014 0.00000 -0.00289 -0.00315 2.01019 D31 1.16021 -0.00028 0.00000 -0.03233 -0.03215 1.12806 D32 -1.70044 0.00054 0.00000 0.04957 0.04962 -1.65083 D33 -0.50557 0.00053 0.00000 -0.07332 -0.07302 -0.57859 D34 2.91696 0.00135 0.00000 0.00859 0.00875 2.92572 D35 3.10460 -0.00079 0.00000 -0.01667 -0.01654 3.08806 D36 0.24394 0.00003 0.00000 0.06523 0.06523 0.30918 D37 -1.16996 0.00003 0.00000 0.04170 0.04163 -1.12833 D38 0.51759 0.00041 0.00000 0.06169 0.06157 0.57916 D39 -3.11425 0.00008 0.00000 0.02791 0.02769 -3.08655 D40 1.69004 -0.00066 0.00000 -0.03971 -0.03945 1.65060 D41 -2.90560 -0.00029 0.00000 -0.01971 -0.01950 -2.92510 D42 -0.25425 -0.00061 0.00000 -0.05349 -0.05338 -0.30763 Item Value Threshold Converged? Maximum Force 0.004105 0.000450 NO RMS Force 0.000925 0.000300 NO Maximum Displacement 0.118400 0.001800 NO RMS Displacement 0.031695 0.001200 NO Predicted change in Energy=-7.099033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176998 1.220334 1.110097 2 6 0 -0.413191 -0.000009 1.429667 3 6 0 0.176929 -1.220551 1.110849 4 6 0 0.176929 -1.220551 -1.110849 5 6 0 -0.413191 -0.000009 -1.429667 6 6 0 0.176998 1.220334 -1.110097 7 1 0 -0.344527 2.147473 1.332921 8 1 0 -1.487630 0.000201 1.619383 9 1 0 -1.487630 0.000201 -1.619383 10 1 0 1.260799 1.299575 -1.115044 11 1 0 -0.344527 2.147473 -1.332921 12 1 0 1.260799 1.299575 1.115044 13 1 0 -0.344089 -2.147542 1.335548 14 1 0 1.260783 -1.299432 1.115398 15 1 0 1.260783 -1.299432 -1.115398 16 1 0 -0.344089 -2.147542 -1.335548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392725 0.000000 3 C 2.440885 1.392699 0.000000 4 C 3.300078 2.879616 2.221697 0.000000 5 C 2.878882 2.859335 2.879616 1.392699 0.000000 6 C 2.220194 2.878882 3.300078 2.440885 1.392725 7 H 1.086842 2.150756 3.415380 4.193747 3.499755 8 H 2.125813 1.091060 2.125935 3.422741 3.232821 9 H 3.421954 3.232821 3.422741 2.125935 1.091060 10 H 2.476319 3.311604 3.532763 2.743325 2.142463 11 H 2.664566 3.499755 4.193747 3.415380 2.150756 12 H 1.086706 2.142463 2.743325 3.532763 3.311604 13 H 3.415399 2.150706 1.086859 2.667514 3.501870 14 H 2.742962 2.142301 1.086731 2.477325 3.311805 15 H 3.532229 3.311805 2.477325 1.086731 2.142301 16 H 4.194675 3.501870 2.667514 1.086859 2.150706 6 7 8 9 10 6 C 0.000000 7 H 2.664566 0.000000 8 H 3.421954 2.449392 0.000000 9 H 2.125813 3.825384 3.238766 0.000000 10 H 1.086706 3.047710 4.088928 3.081655 0.000000 11 H 1.086842 2.665842 3.825384 2.449392 1.828517 12 H 2.476319 1.828517 3.081655 4.088928 2.230089 13 H 4.194675 4.295016 2.449705 3.827807 4.523681 14 H 3.532229 3.808608 3.081691 4.089236 3.424867 15 H 2.742962 4.522438 4.089236 3.081691 2.599007 16 H 3.415399 5.056470 3.827807 2.449705 3.808793 11 12 13 14 15 11 H 0.000000 12 H 3.047710 0.000000 13 H 5.056470 3.808793 0.000000 14 H 4.522438 2.599007 1.828488 0.000000 15 H 3.808608 3.424867 3.049925 2.230797 0.000000 16 H 4.295016 4.523681 2.671096 3.049925 1.828488 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.690962 -1.021463 1.110097 2 6 0 0.371575 -0.179695 1.429667 3 6 0 0.371575 1.176020 1.110849 4 6 0 0.371575 1.176020 -1.110849 5 6 0 0.371575 -0.179695 -1.429667 6 6 0 -0.690962 -1.021463 -1.110097 7 1 0 -0.625004 -2.083172 1.332921 8 1 0 1.338795 -0.647569 1.619383 9 1 0 1.338795 -0.647569 -1.619383 10 1 0 -1.701194 -0.621044 -1.115044 11 1 0 -0.625004 -2.083172 -1.332921 12 1 0 -1.701194 -0.621044 1.115044 13 1 0 1.244147 1.783795 1.335548 14 1 0 -0.569876 1.718820 1.115398 15 1 0 -0.569876 1.718820 -1.115398 16 1 0 1.244147 1.783795 -1.335548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4395686 3.5424668 2.2701797 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8573264501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat re.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.901412 0.000000 0.000000 0.432962 Ang= 51.31 deg. Initial guess 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") 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 symmetry-blocked form, NReq=28029734. 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) = -234.543059930 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000110872 -0.000025352 -0.000610222 2 6 0.000198549 -0.000056631 0.000576052 3 6 -0.000099503 0.000137360 -0.000522319 4 6 -0.000099503 0.000137360 0.000522319 5 6 0.000198549 -0.000056631 -0.000576052 6 6 -0.000110872 -0.000025352 0.000610222 7 1 0.000020660 0.000015588 0.000035414 8 1 -0.000030624 -0.000031723 -0.000203106 9 1 -0.000030624 -0.000031723 0.000203106 10 1 0.000011556 -0.000002113 -0.000018163 11 1 0.000020660 0.000015588 -0.000035414 12 1 0.000011556 -0.000002113 0.000018163 13 1 0.000004782 -0.000023037 -0.000057620 14 1 0.000005451 -0.000014093 0.000028173 15 1 0.000005451 -0.000014093 -0.000028173 16 1 0.000004782 -0.000023037 0.000057620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610222 RMS 0.000215236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395935 RMS 0.000070391 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03485 0.00248 0.00748 0.00752 0.01300 Eigenvalues --- 0.01468 0.02540 0.03180 0.03332 0.03681 Eigenvalues --- 0.03972 0.04143 0.04421 0.05164 0.05418 Eigenvalues --- 0.05524 0.05559 0.05566 0.05662 0.06191 Eigenvalues --- 0.06659 0.07243 0.07838 0.11013 0.11049 Eigenvalues --- 0.12424 0.13664 0.20323 0.37654 0.37749 Eigenvalues --- 0.38208 0.38332 0.38544 0.38598 0.38814 Eigenvalues --- 0.38876 0.38885 0.38923 0.40890 0.46159 Eigenvalues --- 0.46444 0.55119 Eigenvectors required to have negative eigenvalues: R2 R7 D36 D20 D35 1 0.59123 -0.53416 0.16260 -0.16260 0.15838 D17 D39 D3 D42 D4 1 -0.15838 0.11558 -0.11558 0.11204 -0.11204 RFO step: Lambda0=3.538023271D-08 Lambda=-4.11279488D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00539729 RMS(Int)= 0.00002347 Iteration 2 RMS(Cart)= 0.00001926 RMS(Int)= 0.00001498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001498 ClnCor: largest displacement from symmetrization is 9.28D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63187 0.00001 0.00000 0.00109 0.00109 2.63296 R2 4.19556 -0.00034 0.00000 -0.03125 -0.03125 4.16431 R3 2.05383 0.00001 0.00000 0.00032 0.00032 2.05416 R4 2.05358 0.00001 0.00000 0.00032 0.00032 2.05390 R5 2.63182 -0.00009 0.00000 0.00123 0.00123 2.63305 R6 2.06180 -0.00001 0.00000 0.00009 0.00009 2.06189 R7 4.19840 -0.00040 0.00000 -0.03691 -0.03691 4.16149 R8 2.05387 0.00001 0.00000 0.00028 0.00028 2.05414 R9 2.05362 0.00000 0.00000 0.00025 0.00025 2.05387 R10 2.63182 -0.00009 0.00000 0.00123 0.00123 2.63305 R11 2.05362 0.00000 0.00000 0.00025 0.00025 2.05387 R12 2.05387 0.00001 0.00000 0.00028 0.00028 2.05414 R13 2.63187 0.00001 0.00000 0.00109 0.00109 2.63296 R14 2.06180 -0.00001 0.00000 0.00009 0.00009 2.06189 R15 2.05358 0.00001 0.00000 0.00032 0.00032 2.05390 R16 2.05383 0.00001 0.00000 0.00032 0.00032 2.05416 A1 1.80232 0.00003 0.00000 0.00481 0.00482 1.80714 A2 2.09103 0.00000 0.00000 -0.00152 -0.00154 2.08949 A3 2.07771 -0.00002 0.00000 -0.00218 -0.00221 2.07550 A4 1.77728 0.00000 0.00000 0.00243 0.00243 1.77971 A5 1.57535 0.00000 0.00000 0.00459 0.00460 1.57995 A6 1.99922 -0.00001 0.00000 -0.00233 -0.00236 1.99686 A7 2.13628 -0.00006 0.00000 -0.00318 -0.00322 2.13306 A8 2.04546 0.00003 0.00000 -0.00065 -0.00069 2.04477 A9 2.04569 -0.00001 0.00000 -0.00117 -0.00122 2.04447 A10 1.80177 0.00005 0.00000 0.00590 0.00591 1.80768 A11 2.09096 0.00001 0.00000 -0.00145 -0.00147 2.08950 A12 2.07745 -0.00001 0.00000 -0.00180 -0.00184 2.07561 A13 1.77904 -0.00007 0.00000 -0.00047 -0.00047 1.77857 A14 1.57498 0.00000 0.00000 0.00542 0.00542 1.58040 A15 1.99911 -0.00001 0.00000 -0.00228 -0.00230 1.99681 A16 1.80177 0.00005 0.00000 0.00590 0.00591 1.80768 A17 1.57498 0.00000 0.00000 0.00542 0.00542 1.58040 A18 1.77904 -0.00007 0.00000 -0.00047 -0.00047 1.77857 A19 2.07745 -0.00001 0.00000 -0.00180 -0.00184 2.07561 A20 2.09096 0.00001 0.00000 -0.00145 -0.00147 2.08950 A21 1.99911 -0.00001 0.00000 -0.00228 -0.00230 1.99681 A22 2.13628 -0.00006 0.00000 -0.00318 -0.00322 2.13306 A23 2.04569 -0.00001 0.00000 -0.00117 -0.00122 2.04447 A24 2.04546 0.00003 0.00000 -0.00065 -0.00069 2.04477 A25 1.80232 0.00003 0.00000 0.00481 0.00482 1.80714 A26 1.57535 0.00000 0.00000 0.00459 0.00460 1.57995 A27 1.77728 0.00000 0.00000 0.00243 0.00243 1.77971 A28 2.07771 -0.00002 0.00000 -0.00218 -0.00221 2.07550 A29 2.09103 0.00000 0.00000 -0.00152 -0.00154 2.08949 A30 1.99922 -0.00001 0.00000 -0.00233 -0.00236 1.99686 D1 1.12833 -0.00006 0.00000 -0.00987 -0.00986 1.11847 D2 -1.65060 0.00007 0.00000 0.00603 0.00602 -1.64457 D3 3.08655 -0.00004 0.00000 -0.00413 -0.00413 3.08242 D4 0.30763 0.00010 0.00000 0.01176 0.01176 0.31939 D5 -0.57916 -0.00008 0.00000 -0.01748 -0.01747 -0.59663 D6 2.92510 0.00006 0.00000 -0.00159 -0.00159 2.92352 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09424 0.00001 0.00000 0.00032 0.00031 -2.09393 D9 2.17873 0.00002 0.00000 0.00139 0.00139 2.18012 D10 -2.17873 -0.00002 0.00000 -0.00139 -0.00139 -2.18012 D11 2.01021 -0.00001 0.00000 -0.00107 -0.00108 2.00913 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09424 -0.00001 0.00000 -0.00032 -0.00031 2.09393 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01021 0.00001 0.00000 0.00107 0.00108 -2.00913 D16 -1.12806 0.00005 0.00000 0.00932 0.00932 -1.11874 D17 -3.08806 0.00009 0.00000 0.00640 0.00640 -3.08166 D18 0.57859 0.00009 0.00000 0.01868 0.01867 0.59726 D19 1.65083 -0.00007 0.00000 -0.00647 -0.00646 1.64436 D20 -0.30918 -0.00004 0.00000 -0.00939 -0.00939 -0.31856 D21 -2.92572 -0.00004 0.00000 0.00289 0.00289 -2.92283 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09380 0.00000 0.00000 0.00045 0.00046 2.09426 D24 -2.17919 -0.00001 0.00000 -0.00067 -0.00067 -2.17986 D25 2.17919 0.00001 0.00000 0.00067 0.00067 2.17986 D26 -2.01019 0.00001 0.00000 0.00112 0.00113 -2.00907 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09380 0.00000 0.00000 -0.00045 -0.00046 -2.09426 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01019 -0.00001 0.00000 -0.00112 -0.00113 2.00907 D31 1.12806 -0.00005 0.00000 -0.00932 -0.00932 1.11874 D32 -1.65083 0.00007 0.00000 0.00647 0.00646 -1.64436 D33 -0.57859 -0.00009 0.00000 -0.01868 -0.01867 -0.59726 D34 2.92572 0.00004 0.00000 -0.00289 -0.00289 2.92283 D35 3.08806 -0.00009 0.00000 -0.00640 -0.00640 3.08166 D36 0.30918 0.00004 0.00000 0.00939 0.00939 0.31856 D37 -1.12833 0.00006 0.00000 0.00987 0.00986 -1.11847 D38 0.57916 0.00008 0.00000 0.01748 0.01747 0.59663 D39 -3.08655 0.00004 0.00000 0.00413 0.00413 -3.08242 D40 1.65060 -0.00007 0.00000 -0.00603 -0.00602 1.64457 D41 -2.92510 -0.00006 0.00000 0.00159 0.00159 -2.92352 D42 -0.30763 -0.00010 0.00000 -0.01176 -0.01176 -0.31939 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.019342 0.001800 NO RMS Displacement 0.005398 0.001200 NO Predicted change in Energy=-2.065223D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176533 1.220011 1.101829 2 6 0 -0.412062 0.000001 1.428065 3 6 0 0.176682 -1.219791 1.101082 4 6 0 0.176682 -1.219791 -1.101082 5 6 0 -0.412062 0.000001 -1.428065 6 6 0 0.176533 1.220011 -1.101829 7 1 0 -0.344405 2.147048 1.327270 8 1 0 -1.487168 -0.000276 1.614240 9 1 0 -1.487168 -0.000276 -1.614240 10 1 0 1.260419 1.299959 -1.111774 11 1 0 -0.344405 2.147048 -1.327270 12 1 0 1.260419 1.299959 1.111774 13 1 0 -0.344463 -2.146995 1.325313 14 1 0 1.260537 -1.299909 1.111524 15 1 0 1.260537 -1.299909 -1.111524 16 1 0 -0.344463 -2.146995 -1.325313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393305 0.000000 3 C 2.439801 1.393352 0.000000 4 C 3.287165 2.868989 2.202165 0.000000 5 C 2.869709 2.856129 2.868989 1.393352 0.000000 6 C 2.203659 2.869709 3.287165 2.439801 1.393305 7 H 1.087014 2.150476 3.414425 4.183782 3.493745 8 H 2.125927 1.091107 2.125781 3.410072 3.226682 9 H 3.410870 3.226682 3.410072 2.125781 1.091107 10 H 2.466018 3.307245 3.524253 2.742944 2.141758 11 H 2.651660 3.493745 4.183782 3.414425 2.150476 12 H 1.086876 2.141758 2.742944 3.524253 3.307245 13 H 3.414397 2.150516 1.087005 2.649282 3.492169 14 H 2.743201 2.141857 1.086862 2.465114 3.307093 15 H 3.524769 3.307093 2.465114 1.086862 2.141857 16 H 4.183202 3.492169 2.649282 1.087005 2.150516 6 7 8 9 10 6 C 0.000000 7 H 2.651660 0.000000 8 H 3.410870 2.449339 0.000000 9 H 2.125927 3.816987 3.228481 0.000000 10 H 1.086876 3.040059 4.083014 3.080961 0.000000 11 H 1.087014 2.654539 3.816987 2.449339 1.827419 12 H 2.466018 1.827419 3.080961 4.083014 2.223549 13 H 4.183202 4.294044 2.449011 3.815121 4.516252 14 H 3.524769 3.808399 3.080853 4.082734 3.420873 15 H 2.743201 4.517197 4.082734 3.080853 2.599869 16 H 3.414397 5.047276 3.815121 2.449011 3.808247 11 12 13 14 15 11 H 0.000000 12 H 3.040059 0.000000 13 H 5.047276 3.808247 0.000000 14 H 4.517197 2.599869 1.827371 0.000000 15 H 3.808399 3.420873 3.038380 2.223048 0.000000 16 H 4.294044 4.516252 2.650625 3.038380 1.827371 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.370787 -1.175632 1.101829 2 6 0 0.370787 0.178941 1.428065 3 6 0 -0.689501 1.021735 1.101082 4 6 0 -0.689501 1.021735 -1.101082 5 6 0 0.370787 0.178941 -1.428065 6 6 0 0.370787 -1.175632 -1.101829 7 1 0 1.242796 -1.784217 1.327270 8 1 0 1.338972 0.646351 1.614240 9 1 0 1.338972 0.646351 -1.614240 10 1 0 -0.570686 -1.718614 -1.111774 11 1 0 1.242796 -1.784217 -1.327270 12 1 0 -0.570686 -1.718614 1.111774 13 1 0 -0.623019 2.083281 1.325313 14 1 0 -1.700499 0.622933 1.111524 15 1 0 -1.700499 0.622933 -1.111524 16 1 0 -0.623019 2.083281 -1.325313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4435186 3.5738279 2.2833642 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.2332299516 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat re.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.900467 0.000000 0.000000 -0.434924 Ang= -51.56 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543078595 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000007757 0.000017281 0.000022780 2 6 -0.000044233 0.000057941 0.000101467 3 6 0.000025582 -0.000136424 -0.000028742 4 6 0.000025582 -0.000136424 0.000028742 5 6 -0.000044233 0.000057941 -0.000101467 6 6 0.000007757 0.000017281 -0.000022780 7 1 0.000013306 -0.000004278 0.000009491 8 1 -0.000008553 0.000037164 -0.000025193 9 1 -0.000008553 0.000037164 0.000025193 10 1 -0.000009135 0.000007370 -0.000040862 11 1 0.000013306 -0.000004278 -0.000009491 12 1 -0.000009135 0.000007370 0.000040862 13 1 0.000017069 0.000012297 0.000071676 14 1 -0.000001792 0.000008649 0.000020197 15 1 -0.000001792 0.000008649 -0.000020197 16 1 0.000017069 0.000012297 -0.000071676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136424 RMS 0.000044172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135436 RMS 0.000031204 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03780 0.00248 0.00748 0.00781 0.01300 Eigenvalues --- 0.01878 0.02540 0.03163 0.03332 0.03628 Eigenvalues --- 0.03972 0.04143 0.04421 0.05155 0.05391 Eigenvalues --- 0.05418 0.05566 0.05662 0.05911 0.06199 Eigenvalues --- 0.06435 0.07246 0.07816 0.11014 0.11050 Eigenvalues --- 0.12453 0.13664 0.21099 0.37589 0.37749 Eigenvalues --- 0.38208 0.38332 0.38509 0.38596 0.38814 Eigenvalues --- 0.38878 0.38885 0.38936 0.40905 0.46161 Eigenvalues --- 0.46444 0.55295 Eigenvectors required to have negative eigenvalues: R2 R7 D36 D20 D35 1 -0.59988 0.52949 -0.15817 0.15817 -0.15315 D17 D39 D3 D42 D4 1 0.15315 -0.11684 0.11684 -0.11234 0.11234 RFO step: Lambda0=2.138886294D-08 Lambda=-1.01273349D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081569 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 8.78D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 0.00002 0.00000 0.00003 0.00003 2.63299 R2 4.16431 0.00009 0.00000 0.00213 0.00213 4.16644 R3 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 R4 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R5 2.63305 0.00014 0.00000 0.00004 0.00004 2.63309 R6 2.06189 0.00000 0.00000 0.00003 0.00003 2.06193 R7 4.16149 0.00013 0.00000 0.00416 0.00416 4.16565 R8 2.05414 -0.00001 0.00000 -0.00001 -0.00001 2.05413 R9 2.05387 0.00000 0.00000 0.00000 0.00000 2.05388 R10 2.63305 0.00014 0.00000 0.00004 0.00004 2.63309 R11 2.05387 0.00000 0.00000 0.00000 0.00000 2.05388 R12 2.05414 -0.00001 0.00000 -0.00001 -0.00001 2.05413 R13 2.63296 0.00002 0.00000 0.00003 0.00003 2.63299 R14 2.06189 0.00000 0.00000 0.00003 0.00003 2.06193 R15 2.05390 -0.00001 0.00000 -0.00002 -0.00002 2.05388 R16 2.05416 -0.00001 0.00000 -0.00003 -0.00003 2.05413 A1 1.80714 0.00001 0.00000 -0.00020 -0.00020 1.80693 A2 2.08949 0.00000 0.00000 -0.00007 -0.00007 2.08942 A3 2.07550 -0.00001 0.00000 0.00010 0.00010 2.07560 A4 1.77971 0.00000 0.00000 -0.00003 -0.00003 1.77967 A5 1.57995 0.00002 0.00000 0.00028 0.00028 1.58023 A6 1.99686 -0.00001 0.00000 -0.00004 -0.00004 1.99682 A7 2.13306 0.00000 0.00000 0.00042 0.00042 2.13348 A8 2.04477 -0.00003 0.00000 -0.00027 -0.00027 2.04450 A9 2.04447 0.00003 0.00000 0.00006 0.00006 2.04453 A10 1.80768 -0.00001 0.00000 -0.00060 -0.00060 1.80708 A11 2.08950 -0.00001 0.00000 -0.00010 -0.00010 2.08940 A12 2.07561 -0.00001 0.00000 -0.00004 -0.00004 2.07558 A13 1.77857 0.00005 0.00000 0.00092 0.00092 1.77949 A14 1.58040 0.00002 0.00000 -0.00009 -0.00009 1.58031 A15 1.99681 0.00000 0.00000 0.00003 0.00003 1.99684 A16 1.80768 -0.00001 0.00000 -0.00060 -0.00060 1.80708 A17 1.58040 0.00002 0.00000 -0.00009 -0.00009 1.58031 A18 1.77857 0.00005 0.00000 0.00092 0.00092 1.77949 A19 2.07561 -0.00001 0.00000 -0.00004 -0.00004 2.07558 A20 2.08950 -0.00001 0.00000 -0.00010 -0.00010 2.08940 A21 1.99681 0.00000 0.00000 0.00003 0.00003 1.99684 A22 2.13306 0.00000 0.00000 0.00042 0.00042 2.13348 A23 2.04447 0.00003 0.00000 0.00006 0.00006 2.04453 A24 2.04477 -0.00003 0.00000 -0.00027 -0.00027 2.04450 A25 1.80714 0.00001 0.00000 -0.00020 -0.00020 1.80693 A26 1.57995 0.00002 0.00000 0.00028 0.00028 1.58023 A27 1.77971 0.00000 0.00000 -0.00003 -0.00003 1.77967 A28 2.07550 -0.00001 0.00000 0.00010 0.00010 2.07560 A29 2.08949 0.00000 0.00000 -0.00007 -0.00007 2.08942 A30 1.99686 -0.00001 0.00000 -0.00004 -0.00004 1.99682 D1 1.11847 0.00001 0.00000 0.00071 0.00071 1.11918 D2 -1.64457 0.00001 0.00000 0.00009 0.00009 -1.64449 D3 3.08242 0.00001 0.00000 0.00049 0.00049 3.08292 D4 0.31939 0.00001 0.00000 -0.00013 -0.00013 0.31925 D5 -0.59663 -0.00003 0.00000 0.00046 0.00046 -0.59617 D6 2.92352 -0.00003 0.00000 -0.00016 -0.00016 2.92335 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09393 0.00000 0.00000 -0.00015 -0.00015 -2.09409 D9 2.18012 0.00000 0.00000 -0.00018 -0.00018 2.17994 D10 -2.18012 0.00000 0.00000 0.00018 0.00018 -2.17994 D11 2.00913 0.00000 0.00000 0.00003 0.00003 2.00916 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09393 0.00000 0.00000 0.00015 0.00015 2.09409 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00913 0.00000 0.00000 -0.00003 -0.00003 -2.00916 D16 -1.11874 0.00000 0.00000 -0.00052 -0.00052 -1.11925 D17 -3.08166 -0.00004 0.00000 -0.00119 -0.00119 -3.08285 D18 0.59726 0.00001 0.00000 -0.00100 -0.00100 0.59627 D19 1.64436 -0.00001 0.00000 0.00004 0.00004 1.64441 D20 -0.31856 -0.00005 0.00000 -0.00063 -0.00063 -0.31920 D21 -2.92283 0.00000 0.00000 -0.00044 -0.00044 -2.92326 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09426 -0.00001 0.00000 -0.00016 -0.00016 2.09411 D24 -2.17986 0.00000 0.00000 -0.00004 -0.00004 -2.17990 D25 2.17986 0.00000 0.00000 0.00004 0.00004 2.17990 D26 -2.00907 -0.00001 0.00000 -0.00011 -0.00011 -2.00918 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09426 0.00001 0.00000 0.00016 0.00016 -2.09411 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00907 0.00001 0.00000 0.00011 0.00011 2.00918 D31 1.11874 0.00000 0.00000 0.00052 0.00052 1.11925 D32 -1.64436 0.00001 0.00000 -0.00004 -0.00004 -1.64441 D33 -0.59726 -0.00001 0.00000 0.00100 0.00100 -0.59627 D34 2.92283 0.00000 0.00000 0.00044 0.00044 2.92326 D35 3.08166 0.00004 0.00000 0.00119 0.00119 3.08285 D36 0.31856 0.00005 0.00000 0.00063 0.00063 0.31920 D37 -1.11847 -0.00001 0.00000 -0.00071 -0.00071 -1.11918 D38 0.59663 0.00003 0.00000 -0.00046 -0.00046 0.59617 D39 -3.08242 -0.00001 0.00000 -0.00049 -0.00049 -3.08292 D40 1.64457 -0.00001 0.00000 -0.00009 -0.00009 1.64449 D41 -2.92352 0.00003 0.00000 0.00016 0.00016 -2.92335 D42 -0.31939 -0.00001 0.00000 0.00013 0.00013 -0.31925 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.003927 0.001800 NO RMS Displacement 0.000816 0.001200 YES Predicted change in Energy=-4.956721D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176582 1.220070 1.102392 2 6 0 -0.412055 -0.000008 1.428357 3 6 0 0.176682 -1.220042 1.102184 4 6 0 0.176682 -1.220042 -1.102184 5 6 0 -0.412055 -0.000008 -1.428357 6 6 0 0.176582 1.220070 -1.102392 7 1 0 -0.344513 2.147014 1.327793 8 1 0 -1.487218 -0.000038 1.614308 9 1 0 -1.487218 -0.000038 -1.614308 10 1 0 1.260443 1.300175 -1.112647 11 1 0 -0.344513 2.147014 -1.327793 12 1 0 1.260443 1.300175 1.112647 13 1 0 -0.344394 -2.147040 1.327391 14 1 0 1.260546 -1.300081 1.112524 15 1 0 1.260546 -1.300081 -1.112524 16 1 0 -0.344394 -2.147040 -1.327391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393319 0.000000 3 C 2.440112 1.393371 0.000000 4 C 3.288511 2.870319 2.204368 0.000000 5 C 2.870501 2.856715 2.870319 1.393371 0.000000 6 C 2.204784 2.870501 3.288511 2.440112 1.393319 7 H 1.087000 2.150437 3.414617 4.184913 3.494371 8 H 2.125783 1.091125 2.125851 3.411202 3.227040 9 H 3.411357 3.227040 3.411202 2.125851 1.091125 10 H 2.467299 3.308236 3.525834 2.743382 2.141821 11 H 2.652652 3.494371 4.184913 3.414617 2.150437 12 H 1.086865 2.141821 2.743382 3.525834 3.308236 13 H 3.414597 2.150469 1.086998 2.652108 3.494062 14 H 2.743400 2.141853 1.086864 2.467002 3.308151 15 H 3.525903 3.308151 2.467002 1.086864 2.141853 16 H 4.184817 3.494062 2.652108 1.086998 2.150469 6 7 8 9 10 6 C 0.000000 7 H 2.652652 0.000000 8 H 3.411357 2.449019 0.000000 9 H 2.125783 3.817272 3.228616 0.000000 10 H 1.086865 3.041178 4.083684 3.080886 0.000000 11 H 1.087000 2.655586 3.817272 2.449019 1.827377 12 H 2.467299 1.827377 3.080886 4.083684 2.225293 13 H 4.184817 4.294054 2.449078 3.816969 4.518028 14 H 3.525903 3.808545 3.080926 4.083617 3.422385 15 H 2.743400 4.518166 4.083617 3.080926 2.600257 16 H 3.414597 5.048653 3.816969 2.449078 3.808531 11 12 13 14 15 11 H 0.000000 12 H 3.041178 0.000000 13 H 5.048653 3.808531 0.000000 14 H 4.518166 2.600257 1.827386 0.000000 15 H 3.808545 3.422385 3.040782 2.225049 0.000000 16 H 4.294054 4.518028 2.654781 3.040782 1.827386 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.176975 -1.220056 1.102392 2 6 0 0.411712 -0.000002 1.428357 3 6 0 -0.176975 1.220056 1.102184 4 6 0 -0.176975 1.220056 -1.102184 5 6 0 0.411712 -0.000002 -1.428357 6 6 0 -0.176975 -1.220056 -1.102392 7 1 0 0.344082 -2.147021 1.327793 8 1 0 1.486875 -0.000016 1.614308 9 1 0 1.486875 -0.000016 -1.614308 10 1 0 -1.260838 -1.300117 -1.112647 11 1 0 0.344082 -2.147021 -1.327793 12 1 0 -1.260838 -1.300117 1.112647 13 1 0 0.344140 2.147032 1.327391 14 1 0 -1.260835 1.300140 1.112524 15 1 0 -1.260835 1.300140 -1.112524 16 1 0 0.344140 2.147032 -1.327391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4426926 3.5705048 2.2818059 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.1864698441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat re.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974843 0.000000 0.000000 0.222894 Ang= 25.76 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543092715 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000017 -0.000010007 0.000108140 2 6 0.000012363 0.000011411 -0.000093261 3 6 -0.000004846 0.000003184 0.000055323 4 6 -0.000004846 0.000003184 -0.000055323 5 6 0.000012363 0.000011411 0.000093261 6 6 0.000000017 -0.000010007 -0.000108140 7 1 -0.000003454 -0.000003550 -0.000003268 8 1 0.000002907 -0.000003154 0.000027795 9 1 0.000002907 -0.000003154 -0.000027795 10 1 -0.000003538 -0.000000359 0.000005683 11 1 -0.000003454 -0.000003550 0.000003268 12 1 -0.000003538 -0.000000359 -0.000005683 13 1 0.000000615 0.000002930 0.000010022 14 1 -0.000004064 -0.000000455 0.000007542 15 1 -0.000004064 -0.000000455 -0.000007542 16 1 0.000000615 0.000002930 -0.000010022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000108140 RMS 0.000032225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061095 RMS 0.000011795 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02963 -0.00426 0.00248 0.00748 0.01300 Eigenvalues --- 0.01787 0.02540 0.03183 0.03332 0.03624 Eigenvalues --- 0.03972 0.04143 0.04421 0.04718 0.05287 Eigenvalues --- 0.05418 0.05566 0.05662 0.05727 0.06180 Eigenvalues --- 0.06412 0.07248 0.07698 0.11014 0.11050 Eigenvalues --- 0.12479 0.13664 0.21996 0.37576 0.37749 Eigenvalues --- 0.38208 0.38332 0.38483 0.38597 0.38814 Eigenvalues --- 0.38879 0.38885 0.38965 0.40921 0.46161 Eigenvalues --- 0.46444 0.55711 Eigenvectors required to have negative eigenvalues: R2 R7 D36 D20 D35 1 -0.60594 0.51519 -0.18868 0.18868 -0.15794 D17 A16 A10 D39 D3 1 0.15794 -0.12047 -0.12047 -0.11254 0.11254 RFO step: Lambda0=1.354470452D-08 Lambda=-4.26547996D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.538 Iteration 1 RMS(Cart)= 0.03233622 RMS(Int)= 0.00071128 Iteration 2 RMS(Cart)= 0.00069180 RMS(Int)= 0.00046027 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00046027 ClnCor: largest displacement from symmetrization is 8.07D-07 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63299 -0.00002 0.00000 -0.01012 -0.01013 2.62287 R2 4.16644 0.00006 0.00000 0.19920 0.19918 4.36562 R3 2.05413 0.00000 0.00000 -0.00203 -0.00203 2.05210 R4 2.05388 0.00000 0.00000 -0.00197 -0.00197 2.05191 R5 2.63309 -0.00001 0.00000 -0.00740 -0.00740 2.62569 R6 2.06193 0.00000 0.00000 -0.00063 -0.00063 2.06130 R7 4.16565 0.00005 0.00000 0.19941 0.19942 4.36508 R8 2.05413 0.00000 0.00000 -0.00168 -0.00168 2.05244 R9 2.05388 0.00000 0.00000 -0.00166 -0.00166 2.05221 R10 2.63309 -0.00001 0.00000 -0.00740 -0.00740 2.62569 R11 2.05388 0.00000 0.00000 -0.00166 -0.00166 2.05221 R12 2.05413 0.00000 0.00000 -0.00168 -0.00168 2.05244 R13 2.63299 -0.00002 0.00000 -0.01012 -0.01013 2.62287 R14 2.06193 0.00000 0.00000 -0.00063 -0.00063 2.06130 R15 2.05388 0.00000 0.00000 -0.00197 -0.00197 2.05191 R16 2.05413 0.00000 0.00000 -0.00203 -0.00203 2.05210 A1 1.80693 -0.00001 0.00000 -0.02999 -0.02961 1.77732 A2 2.08942 0.00000 0.00000 0.00836 0.00754 2.09696 A3 2.07560 0.00000 0.00000 0.01480 0.01367 2.08927 A4 1.77967 0.00000 0.00000 -0.00941 -0.00949 1.77018 A5 1.58023 0.00000 0.00000 -0.02841 -0.02826 1.55197 A6 1.99682 0.00000 0.00000 0.01225 0.01154 2.00837 A7 2.13348 0.00003 0.00000 0.02193 0.02086 2.15434 A8 2.04450 -0.00001 0.00000 0.00369 0.00238 2.04688 A9 2.04453 -0.00001 0.00000 0.00367 0.00236 2.04690 A10 1.80708 -0.00001 0.00000 -0.03028 -0.02988 1.77720 A11 2.08940 0.00000 0.00000 0.00630 0.00594 2.09534 A12 2.07558 0.00000 0.00000 0.00984 0.00886 2.08444 A13 1.77949 0.00001 0.00000 0.00652 0.00642 1.78591 A14 1.58031 0.00001 0.00000 -0.02797 -0.02799 1.55232 A15 1.99684 0.00000 0.00000 0.01090 0.01065 2.00749 A16 1.80708 -0.00001 0.00000 -0.03028 -0.02988 1.77720 A17 1.58031 0.00001 0.00000 -0.02797 -0.02799 1.55232 A18 1.77949 0.00001 0.00000 0.00652 0.00642 1.78591 A19 2.07558 0.00000 0.00000 0.00984 0.00886 2.08444 A20 2.08940 0.00000 0.00000 0.00630 0.00594 2.09534 A21 1.99684 0.00000 0.00000 0.01090 0.01065 2.00749 A22 2.13348 0.00003 0.00000 0.02193 0.02086 2.15434 A23 2.04453 -0.00001 0.00000 0.00367 0.00236 2.04690 A24 2.04450 -0.00001 0.00000 0.00369 0.00238 2.04688 A25 1.80693 -0.00001 0.00000 -0.02999 -0.02961 1.77732 A26 1.58023 0.00000 0.00000 -0.02841 -0.02826 1.55197 A27 1.77967 0.00000 0.00000 -0.00941 -0.00949 1.77018 A28 2.07560 0.00000 0.00000 0.01480 0.01367 2.08927 A29 2.08942 0.00000 0.00000 0.00836 0.00754 2.09696 A30 1.99682 0.00000 0.00000 0.01225 0.01154 2.00837 D1 1.11918 0.00001 0.00000 0.05174 0.05181 1.17099 D2 -1.64449 -0.00001 0.00000 -0.03642 -0.03652 -1.68100 D3 3.08292 0.00000 0.00000 0.02257 0.02253 3.10545 D4 0.31925 -0.00001 0.00000 -0.06558 -0.06579 0.25346 D5 -0.59617 0.00001 0.00000 0.09848 0.09881 -0.49735 D6 2.92335 0.00000 0.00000 0.01033 0.01049 2.93384 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09409 0.00000 0.00000 -0.00284 -0.00315 -2.09724 D9 2.17994 0.00000 0.00000 -0.00763 -0.00770 2.17224 D10 -2.17994 0.00000 0.00000 0.00763 0.00770 -2.17224 D11 2.00916 0.00000 0.00000 0.00479 0.00455 2.01371 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09409 0.00000 0.00000 0.00285 0.00315 2.09724 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00916 0.00000 0.00000 -0.00479 -0.00455 -2.01371 D16 -1.11925 -0.00001 0.00000 -0.05159 -0.05168 -1.17093 D17 -3.08285 -0.00001 0.00000 -0.04118 -0.04124 -3.12409 D18 0.59627 -0.00001 0.00000 -0.09960 -0.09980 0.49647 D19 1.64441 0.00001 0.00000 0.03656 0.03665 1.68106 D20 -0.31920 0.00000 0.00000 0.04698 0.04709 -0.27210 D21 -2.92326 0.00001 0.00000 -0.01144 -0.01147 -2.93473 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09411 0.00000 0.00000 -0.00224 -0.00176 2.09235 D24 -2.17990 0.00000 0.00000 0.00302 0.00321 -2.17670 D25 2.17990 0.00000 0.00000 -0.00302 -0.00321 2.17670 D26 -2.00918 0.00000 0.00000 -0.00525 -0.00496 -2.01414 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09411 0.00000 0.00000 0.00224 0.00176 -2.09235 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00918 0.00000 0.00000 0.00525 0.00496 2.01414 D31 1.11925 0.00001 0.00000 0.05159 0.05168 1.17093 D32 -1.64441 -0.00001 0.00000 -0.03656 -0.03665 -1.68106 D33 -0.59627 0.00001 0.00000 0.09960 0.09980 -0.49647 D34 2.92326 -0.00001 0.00000 0.01144 0.01147 2.93473 D35 3.08285 0.00001 0.00000 0.04118 0.04124 3.12409 D36 0.31920 0.00000 0.00000 -0.04698 -0.04709 0.27210 D37 -1.11918 -0.00001 0.00000 -0.05174 -0.05181 -1.17099 D38 0.59617 -0.00001 0.00000 -0.09848 -0.09881 0.49735 D39 -3.08292 0.00000 0.00000 -0.02257 -0.02253 -3.10545 D40 1.64449 0.00001 0.00000 0.03642 0.03652 1.68100 D41 -2.92335 0.00000 0.00000 -0.01033 -0.01049 -2.93384 D42 -0.31925 0.00001 0.00000 0.06558 0.06579 -0.25346 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.112245 0.001800 NO RMS Displacement 0.032594 0.001200 NO Predicted change in Energy=-3.801381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.179025 1.221893 1.155094 2 6 0 -0.415037 0.000206 1.439706 3 6 0 0.177359 -1.223955 1.154949 4 6 0 0.177359 -1.223955 -1.154949 5 6 0 -0.415037 0.000206 -1.439706 6 6 0 0.179025 1.221893 -1.155094 7 1 0 -0.346860 2.147320 1.370180 8 1 0 -1.486031 0.001241 1.646579 9 1 0 -1.486031 0.001241 -1.646579 10 1 0 1.261698 1.301983 -1.134656 11 1 0 -0.346860 2.147320 -1.370180 12 1 0 1.261698 1.301983 1.134656 13 1 0 -0.344514 -2.147820 1.386788 14 1 0 1.260433 -1.300821 1.134885 15 1 0 1.260433 -1.300821 -1.134885 16 1 0 -0.344514 -2.147820 -1.386788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387960 0.000000 3 C 2.445849 1.389457 0.000000 4 C 3.364294 2.929461 2.309898 0.000000 5 C 2.928893 2.879413 2.929461 1.389457 0.000000 6 C 2.310187 2.928893 3.364294 2.445849 1.387960 7 H 1.085925 2.149321 3.418571 4.244595 3.536978 8 H 2.122254 1.090791 2.123599 3.480881 3.266831 9 H 3.480197 3.266831 3.480881 2.123599 1.090791 10 H 2.534077 3.336676 3.577492 2.748921 2.144556 11 H 2.740434 3.536978 4.244595 3.418571 2.149321 12 H 1.085823 2.144556 2.748921 3.577492 3.336676 13 H 3.418002 2.149834 1.086106 2.754325 3.550783 14 H 2.744802 2.143079 1.085984 2.534225 3.335924 15 H 3.574567 3.335924 2.534225 1.085984 2.143079 16 H 4.253260 3.550783 2.754325 1.086106 2.149834 6 7 8 9 10 6 C 0.000000 7 H 2.740434 0.000000 8 H 3.480197 2.445355 0.000000 9 H 2.122254 3.873526 3.293157 0.000000 10 H 1.085823 3.094553 4.120341 3.082858 0.000000 11 H 1.085925 2.740360 3.873526 2.445355 1.832355 12 H 2.534077 1.832355 3.082858 4.120341 2.269312 13 H 4.253260 4.295173 2.447247 3.888809 4.564947 14 H 3.574567 3.811618 3.082250 4.120069 3.453318 15 H 2.744802 4.555043 4.120069 3.082250 2.602804 16 H 3.418002 5.103833 3.888809 2.447247 3.813742 11 12 13 14 15 11 H 0.000000 12 H 3.094553 0.000000 13 H 5.103833 3.813742 0.000000 14 H 4.555043 2.602804 1.832135 0.000000 15 H 3.811618 3.453318 3.106782 2.269769 0.000000 16 H 4.295173 4.564947 2.773577 3.106782 1.832135 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693857 -1.022119 1.155094 2 6 0 0.373046 -0.181199 1.439706 3 6 0 0.373046 1.178765 1.154949 4 6 0 0.373046 1.178765 -1.154949 5 6 0 0.373046 -0.181199 -1.439706 6 6 0 -0.693857 -1.022119 -1.155094 7 1 0 -0.623599 -2.084209 1.370180 8 1 0 1.336642 -0.648653 1.646579 9 1 0 1.336642 -0.648653 -1.646579 10 1 0 -1.703303 -0.622603 -1.134656 11 1 0 -0.623599 -2.084209 -1.370180 12 1 0 -1.703303 -0.622603 1.134656 13 1 0 1.245239 1.783048 1.386788 14 1 0 -0.568392 1.719739 1.134885 15 1 0 -0.568392 1.719739 -1.134885 16 1 0 1.245239 1.783048 -1.386788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4252993 3.3896624 2.2039634 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.0686792881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.10D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat re.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974682 0.000000 0.000000 0.223598 Ang= 25.84 deg. Initial guess 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") 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 symmetry-blocked form, NReq=28029734. 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) = -234.542336847 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000144804 0.000691862 -0.003390773 2 6 -0.000468670 -0.000459274 0.002995624 3 6 0.000329810 0.000035687 -0.002987657 4 6 0.000329810 0.000035687 0.002987657 5 6 -0.000468670 -0.000459274 -0.002995624 6 6 0.000144804 0.000691862 0.003390773 7 1 -0.000054229 0.000273329 -0.000057594 8 1 -0.000307700 -0.000029413 -0.000917357 9 1 -0.000307700 -0.000029413 0.000917357 10 1 0.000275932 -0.000122862 0.000150527 11 1 -0.000054229 0.000273329 0.000057594 12 1 0.000275932 -0.000122862 -0.000150527 13 1 -0.000171241 -0.000290617 -0.000767222 14 1 0.000251294 -0.000098712 -0.000149973 15 1 0.000251294 -0.000098712 0.000149973 16 1 -0.000171241 -0.000290617 0.000767222 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390773 RMS 0.001161307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003041361 RMS 0.000539046 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02829 0.00248 0.00748 0.00751 0.01299 Eigenvalues --- 0.01609 0.02537 0.03165 0.03331 0.03818 Eigenvalues --- 0.03968 0.04140 0.04419 0.04921 0.05337 Eigenvalues --- 0.05417 0.05564 0.05659 0.05729 0.06187 Eigenvalues --- 0.06240 0.07240 0.07708 0.10999 0.11020 Eigenvalues --- 0.12429 0.13632 0.21944 0.37542 0.37748 Eigenvalues --- 0.38208 0.38331 0.38473 0.38597 0.38814 Eigenvalues --- 0.38880 0.38885 0.38964 0.40943 0.46144 Eigenvalues --- 0.46438 0.55822 Eigenvectors required to have negative eigenvalues: R2 R7 D36 D20 D35 1 -0.59033 0.56622 -0.13619 0.13619 -0.12684 D17 A10 A16 D39 D3 1 0.12684 -0.11592 -0.11592 -0.11268 0.11268 RFO step: Lambda0=3.632219591D-07 Lambda=-1.25080686D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02871587 RMS(Int)= 0.00054973 Iteration 2 RMS(Cart)= 0.00046360 RMS(Int)= 0.00031555 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00031555 ClnCor: largest displacement from symmetrization is 1.14D-07 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62287 0.00115 0.00000 0.00899 0.00899 2.63185 R2 4.36562 -0.00238 0.00000 -0.17023 -0.17024 4.19538 R3 2.05210 0.00025 0.00000 0.00179 0.00179 2.05389 R4 2.05191 0.00027 0.00000 0.00174 0.00174 2.05364 R5 2.62569 0.00066 0.00000 0.00632 0.00632 2.63201 R6 2.06130 0.00013 0.00000 0.00052 0.00052 2.06181 R7 4.36508 -0.00304 0.00000 -0.17062 -0.17061 4.19447 R8 2.05244 0.00017 0.00000 0.00146 0.00146 2.05390 R9 2.05221 0.00026 0.00000 0.00146 0.00146 2.05367 R10 2.62569 0.00066 0.00000 0.00632 0.00632 2.63201 R11 2.05221 0.00026 0.00000 0.00146 0.00146 2.05367 R12 2.05244 0.00017 0.00000 0.00146 0.00146 2.05390 R13 2.62287 0.00115 0.00000 0.00899 0.00899 2.63185 R14 2.06130 0.00013 0.00000 0.00052 0.00052 2.06181 R15 2.05191 0.00027 0.00000 0.00174 0.00174 2.05364 R16 2.05210 0.00025 0.00000 0.00179 0.00179 2.05389 A1 1.77732 0.00020 0.00000 0.02447 0.02475 1.80207 A2 2.09696 0.00010 0.00000 -0.00509 -0.00563 2.09134 A3 2.08927 -0.00011 0.00000 -0.01092 -0.01167 2.07760 A4 1.77018 -0.00021 0.00000 0.00705 0.00696 1.77714 A5 1.55197 -0.00009 0.00000 0.02290 0.02299 1.57496 A6 2.00837 0.00003 0.00000 -0.00851 -0.00896 1.99940 A7 2.15434 -0.00082 0.00000 -0.01797 -0.01869 2.13565 A8 2.04688 0.00033 0.00000 -0.00027 -0.00120 2.04567 A9 2.04690 0.00033 0.00000 -0.00029 -0.00122 2.04568 A10 1.77720 0.00037 0.00000 0.02473 0.02503 1.80223 A11 2.09534 0.00018 0.00000 -0.00394 -0.00413 2.09121 A12 2.08444 0.00004 0.00000 -0.00643 -0.00707 2.07737 A13 1.78591 -0.00074 0.00000 -0.00785 -0.00794 1.77797 A14 1.55232 -0.00012 0.00000 0.02286 0.02282 1.57514 A15 2.00749 -0.00001 0.00000 -0.00822 -0.00834 1.99916 A16 1.77720 0.00037 0.00000 0.02473 0.02503 1.80223 A17 1.55232 -0.00012 0.00000 0.02286 0.02282 1.57514 A18 1.78591 -0.00074 0.00000 -0.00785 -0.00794 1.77797 A19 2.08444 0.00004 0.00000 -0.00643 -0.00707 2.07737 A20 2.09534 0.00018 0.00000 -0.00394 -0.00413 2.09121 A21 2.00749 -0.00001 0.00000 -0.00822 -0.00834 1.99916 A22 2.15434 -0.00082 0.00000 -0.01797 -0.01869 2.13565 A23 2.04690 0.00033 0.00000 -0.00029 -0.00122 2.04568 A24 2.04688 0.00033 0.00000 -0.00027 -0.00120 2.04567 A25 1.77732 0.00020 0.00000 0.02447 0.02475 1.80207 A26 1.55197 -0.00009 0.00000 0.02290 0.02299 1.57496 A27 1.77018 -0.00021 0.00000 0.00705 0.00696 1.77714 A28 2.08927 -0.00011 0.00000 -0.01092 -0.01167 2.07760 A29 2.09696 0.00010 0.00000 -0.00509 -0.00563 2.09134 A30 2.00837 0.00003 0.00000 -0.00851 -0.00896 1.99940 D1 1.17099 -0.00022 0.00000 -0.04278 -0.04271 1.12828 D2 -1.68100 0.00039 0.00000 0.03179 0.03170 -1.64930 D3 3.10545 -0.00029 0.00000 -0.01915 -0.01915 3.08630 D4 0.25346 0.00032 0.00000 0.05541 0.05526 0.30872 D5 -0.49735 -0.00020 0.00000 -0.08146 -0.08121 -0.57857 D6 2.93384 0.00040 0.00000 -0.00690 -0.00680 2.92704 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09724 0.00011 0.00000 0.00347 0.00325 -2.09399 D9 2.17224 0.00011 0.00000 0.00672 0.00667 2.17891 D10 -2.17224 -0.00011 0.00000 -0.00672 -0.00667 -2.17891 D11 2.01371 0.00000 0.00000 -0.00326 -0.00342 2.01029 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09724 -0.00011 0.00000 -0.00347 -0.00325 2.09399 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01371 0.00000 0.00000 0.00326 0.00342 -2.01029 D16 -1.17093 0.00014 0.00000 0.04265 0.04257 -1.12836 D17 -3.12409 0.00072 0.00000 0.03670 0.03662 -3.08747 D18 0.49647 0.00023 0.00000 0.08240 0.08225 0.57872 D19 1.68106 -0.00047 0.00000 -0.03191 -0.03184 1.64922 D20 -0.27210 0.00011 0.00000 -0.03786 -0.03779 -0.30989 D21 -2.93473 -0.00038 0.00000 0.00784 0.00784 -2.92689 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09235 0.00005 0.00000 0.00113 0.00147 2.09382 D24 -2.17670 -0.00005 0.00000 -0.00264 -0.00250 -2.17919 D25 2.17670 0.00005 0.00000 0.00264 0.00250 2.17919 D26 -2.01414 0.00010 0.00000 0.00377 0.00397 -2.01017 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09235 -0.00005 0.00000 -0.00113 -0.00147 -2.09382 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01414 -0.00010 0.00000 -0.00377 -0.00397 2.01017 D31 1.17093 -0.00014 0.00000 -0.04265 -0.04257 1.12836 D32 -1.68106 0.00047 0.00000 0.03191 0.03184 -1.64922 D33 -0.49647 -0.00023 0.00000 -0.08240 -0.08225 -0.57872 D34 2.93473 0.00038 0.00000 -0.00784 -0.00784 2.92689 D35 3.12409 -0.00072 0.00000 -0.03670 -0.03662 3.08747 D36 0.27210 -0.00011 0.00000 0.03786 0.03779 0.30989 D37 -1.17099 0.00022 0.00000 0.04278 0.04271 -1.12828 D38 0.49735 0.00020 0.00000 0.08146 0.08121 0.57857 D39 -3.10545 0.00029 0.00000 0.01915 0.01915 -3.08630 D40 1.68100 -0.00039 0.00000 -0.03179 -0.03170 1.64930 D41 -2.93384 -0.00040 0.00000 0.00690 0.00680 -2.92704 D42 -0.25346 -0.00032 0.00000 -0.05541 -0.05526 -0.30872 Item Value Threshold Converged? Maximum Force 0.003041 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.100942 0.001800 NO RMS Displacement 0.028679 0.001200 NO Predicted change in Energy=-6.974224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177013 1.220247 1.110049 2 6 0 -0.413535 0.000001 1.429281 3 6 0 0.176986 -1.220292 1.109809 4 6 0 0.176986 -1.220292 -1.109809 5 6 0 -0.413535 0.000001 -1.429281 6 6 0 0.177013 1.220247 -1.110049 7 1 0 -0.344132 2.147671 1.332728 8 1 0 -1.488208 0.000013 1.617703 9 1 0 -1.488208 0.000013 -1.617703 10 1 0 1.260894 1.298920 -1.114576 11 1 0 -0.344132 2.147671 -1.332728 12 1 0 1.260894 1.298920 1.114576 13 1 0 -0.343833 -2.147691 1.333372 14 1 0 1.260889 -1.298822 1.114525 15 1 0 1.260889 -1.298822 -1.114525 16 1 0 -0.343833 -2.147691 -1.333372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392716 0.000000 3 C 2.440539 1.392801 0.000000 4 C 3.299091 2.878335 2.219618 0.000000 5 C 2.878532 2.858563 2.878335 1.392801 0.000000 6 C 2.220098 2.878532 3.299091 2.440539 1.392716 7 H 1.086873 2.150960 3.415323 4.192938 3.499428 8 H 2.125945 1.091065 2.126023 3.420721 3.230949 9 H 3.420900 3.230949 3.420721 2.126023 1.091065 10 H 2.475872 3.310908 3.531171 2.742500 2.142415 11 H 2.664370 3.499428 4.192938 3.415323 2.150960 12 H 1.086742 2.142415 2.742500 3.531171 3.310908 13 H 3.415284 2.150962 1.086877 2.664668 3.499956 14 H 2.742357 2.142361 1.086754 2.475616 3.310830 15 H 3.531180 3.310830 2.475616 1.086754 2.142361 16 H 4.193399 3.499956 2.664668 1.086877 2.150962 6 7 8 9 10 6 C 0.000000 7 H 2.664370 0.000000 8 H 3.420900 2.450011 0.000000 9 H 2.125945 3.824446 3.235405 0.000000 10 H 1.086742 3.047258 4.087794 3.081859 0.000000 11 H 1.086873 2.665456 3.824446 2.450011 1.828682 12 H 2.475872 1.828682 3.081859 4.087794 2.229151 13 H 4.193399 4.295362 2.450117 3.825058 4.521805 14 H 3.531180 3.808152 3.081833 4.087735 3.423033 15 H 2.742357 4.521445 4.087735 3.081833 2.597743 16 H 3.415284 5.055514 3.825058 2.450117 3.808169 11 12 13 14 15 11 H 0.000000 12 H 3.047258 0.000000 13 H 5.055514 3.808169 0.000000 14 H 4.521445 2.597743 1.828553 0.000000 15 H 3.808152 3.423033 3.047608 2.229051 0.000000 16 H 4.295362 4.521805 2.666744 3.047608 1.828553 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177504 -1.220257 1.110049 2 6 0 0.413031 -0.000004 1.429281 3 6 0 -0.177504 1.220283 1.109809 4 6 0 -0.177504 1.220283 -1.109809 5 6 0 0.413031 -0.000004 -1.429281 6 6 0 -0.177504 -1.220257 -1.110049 7 1 0 0.343651 -2.147675 1.332728 8 1 0 1.487703 -0.000005 1.617703 9 1 0 1.487703 -0.000005 -1.617703 10 1 0 -1.261384 -1.298941 -1.114576 11 1 0 0.343651 -2.147675 -1.332728 12 1 0 -1.261384 -1.298941 1.114576 13 1 0 0.343305 2.147687 1.333372 14 1 0 -1.261408 1.298801 1.114525 15 1 0 -1.261408 1.298801 -1.114525 16 1 0 0.343305 2.147687 -1.333372 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4400727 3.5450332 2.2715883 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 symmetry adapted basis functions of A" symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8924643155 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat re.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974678 0.000000 0.000000 -0.223612 Ang= -25.84 deg. Initial guess 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") 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 symmetry-blocked form, NReq=28029734. 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) = -234.543080274 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000174547 -0.000104301 -0.000494592 2 6 0.000324404 0.000025072 0.000429332 3 6 -0.000134775 0.000082860 -0.000521792 4 6 -0.000134775 0.000082860 0.000521792 5 6 0.000324404 0.000025072 -0.000429332 6 6 -0.000174547 -0.000104301 0.000494592 7 1 0.000030629 -0.000009447 0.000038755 8 1 -0.000009655 -0.000000768 -0.000107223 9 1 -0.000009655 -0.000000768 0.000107223 10 1 -0.000024545 0.000017755 -0.000092069 11 1 0.000030629 -0.000009447 -0.000038755 12 1 -0.000024545 0.000017755 0.000092069 13 1 0.000013333 0.000006062 0.000001005 14 1 -0.000024845 -0.000017232 0.000094858 15 1 -0.000024845 -0.000017232 -0.000094858 16 1 0.000013333 0.000006062 -0.000001005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000521792 RMS 0.000194411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000267525 RMS 0.000056866 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02790 0.00248 0.00748 0.00802 0.01300 Eigenvalues --- 0.01572 0.02540 0.03165 0.03332 0.03857 Eigenvalues --- 0.03972 0.04143 0.04421 0.05326 0.05418 Eigenvalues --- 0.05487 0.05566 0.05662 0.05954 0.06188 Eigenvalues --- 0.06735 0.07248 0.07890 0.11013 0.11049 Eigenvalues --- 0.12545 0.13664 0.22687 0.37507 0.37749 Eigenvalues --- 0.38208 0.38332 0.38458 0.38598 0.38814 Eigenvalues --- 0.38883 0.38885 0.38994 0.40963 0.46159 Eigenvalues --- 0.46444 0.55800 Eigenvectors required to have negative eigenvalues: R2 R7 D36 D20 D35 1 0.59379 -0.57732 0.13655 -0.13655 0.12304 D17 D39 D3 A10 A16 1 -0.12304 0.11030 -0.11030 0.11016 0.11016 RFO step: Lambda0=1.230314301D-07 Lambda=-2.61416137D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00378253 RMS(Int)= 0.00001490 Iteration 2 RMS(Cart)= 0.00001201 RMS(Int)= 0.00001033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001033 ClnCor: largest displacement from symmetrization is 1.03D-07 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63185 -0.00012 0.00000 0.00118 0.00118 2.63304 R2 4.19538 -0.00020 0.00000 -0.02820 -0.02820 4.16718 R3 2.05389 -0.00001 0.00000 0.00015 0.00015 2.05405 R4 2.05364 -0.00002 0.00000 0.00015 0.00015 2.05380 R5 2.63201 -0.00009 0.00000 0.00049 0.00049 2.63250 R6 2.06181 -0.00001 0.00000 0.00004 0.00004 2.06185 R7 4.19447 -0.00027 0.00000 -0.02378 -0.02378 4.17069 R8 2.05390 -0.00001 0.00000 0.00015 0.00015 2.05405 R9 2.05367 -0.00002 0.00000 0.00012 0.00012 2.05379 R10 2.63201 -0.00009 0.00000 0.00049 0.00049 2.63250 R11 2.05367 -0.00002 0.00000 0.00012 0.00012 2.05379 R12 2.05390 -0.00001 0.00000 0.00015 0.00015 2.05405 R13 2.63185 -0.00012 0.00000 0.00118 0.00118 2.63304 R14 2.06181 -0.00001 0.00000 0.00004 0.00004 2.06185 R15 2.05364 -0.00002 0.00000 0.00015 0.00015 2.05380 R16 2.05389 -0.00001 0.00000 0.00015 0.00015 2.05405 A1 1.80207 0.00001 0.00000 0.00467 0.00467 1.80674 A2 2.09134 -0.00001 0.00000 -0.00165 -0.00167 2.08966 A3 2.07760 -0.00002 0.00000 -0.00193 -0.00196 2.07564 A4 1.77714 0.00003 0.00000 0.00202 0.00203 1.77916 A5 1.57496 0.00004 0.00000 0.00471 0.00471 1.57968 A6 1.99940 -0.00002 0.00000 -0.00220 -0.00222 1.99718 A7 2.13565 0.00005 0.00000 -0.00199 -0.00202 2.13363 A8 2.04567 -0.00004 0.00000 -0.00094 -0.00096 2.04471 A9 2.04568 -0.00004 0.00000 -0.00098 -0.00100 2.04467 A10 1.80223 0.00002 0.00000 0.00387 0.00387 1.80610 A11 2.09121 0.00000 0.00000 -0.00129 -0.00130 2.08991 A12 2.07737 -0.00002 0.00000 -0.00141 -0.00143 2.07594 A13 1.77797 0.00000 0.00000 0.00105 0.00105 1.77902 A14 1.57514 0.00004 0.00000 0.00400 0.00400 1.57914 A15 1.99916 -0.00001 0.00000 -0.00182 -0.00184 1.99732 A16 1.80223 0.00002 0.00000 0.00387 0.00387 1.80610 A17 1.57514 0.00004 0.00000 0.00400 0.00400 1.57914 A18 1.77797 0.00000 0.00000 0.00105 0.00105 1.77902 A19 2.07737 -0.00002 0.00000 -0.00141 -0.00143 2.07594 A20 2.09121 0.00000 0.00000 -0.00129 -0.00130 2.08991 A21 1.99916 -0.00001 0.00000 -0.00182 -0.00184 1.99732 A22 2.13565 0.00005 0.00000 -0.00199 -0.00202 2.13363 A23 2.04568 -0.00004 0.00000 -0.00098 -0.00100 2.04467 A24 2.04567 -0.00004 0.00000 -0.00094 -0.00096 2.04471 A25 1.80207 0.00001 0.00000 0.00467 0.00467 1.80674 A26 1.57496 0.00004 0.00000 0.00471 0.00471 1.57968 A27 1.77714 0.00003 0.00000 0.00202 0.00203 1.77916 A28 2.07760 -0.00002 0.00000 -0.00193 -0.00196 2.07564 A29 2.09134 -0.00001 0.00000 -0.00165 -0.00167 2.08966 A30 1.99940 -0.00002 0.00000 -0.00220 -0.00222 1.99718 D1 1.12828 -0.00007 0.00000 -0.00774 -0.00774 1.12054 D2 -1.64930 0.00004 0.00000 0.00464 0.00464 -1.64467 D3 3.08630 -0.00003 0.00000 -0.00267 -0.00268 3.08362 D4 0.30872 0.00008 0.00000 0.00970 0.00970 0.31841 D5 -0.57857 -0.00012 0.00000 -0.01549 -0.01548 -0.59405 D6 2.92704 -0.00001 0.00000 -0.00311 -0.00310 2.92393 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09399 0.00000 0.00000 0.00005 0.00004 -2.09394 D9 2.17891 0.00001 0.00000 0.00100 0.00100 2.17990 D10 -2.17891 -0.00001 0.00000 -0.00100 -0.00100 -2.17990 D11 2.01029 0.00000 0.00000 -0.00095 -0.00095 2.00934 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09399 0.00000 0.00000 -0.00005 -0.00004 2.09394 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.01029 0.00000 0.00000 0.00095 0.00095 -2.00934 D16 -1.12836 0.00006 0.00000 0.00814 0.00814 -1.12022 D17 -3.08747 0.00005 0.00000 0.00469 0.00469 -3.08278 D18 0.57872 0.00012 0.00000 0.01473 0.01473 0.59344 D19 1.64922 -0.00004 0.00000 -0.00423 -0.00423 1.64499 D20 -0.30989 -0.00006 0.00000 -0.00768 -0.00767 -0.31756 D21 -2.92689 0.00001 0.00000 0.00236 0.00236 -2.92453 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09382 0.00000 0.00000 0.00018 0.00019 2.09401 D24 -2.17919 0.00000 0.00000 -0.00065 -0.00064 -2.17984 D25 2.17919 0.00000 0.00000 0.00065 0.00064 2.17984 D26 -2.01017 0.00000 0.00000 0.00083 0.00083 -2.00934 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09382 0.00000 0.00000 -0.00018 -0.00019 -2.09401 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.01017 0.00000 0.00000 -0.00083 -0.00083 2.00934 D31 1.12836 -0.00006 0.00000 -0.00814 -0.00814 1.12022 D32 -1.64922 0.00004 0.00000 0.00423 0.00423 -1.64499 D33 -0.57872 -0.00012 0.00000 -0.01473 -0.01473 -0.59344 D34 2.92689 -0.00001 0.00000 -0.00236 -0.00236 2.92453 D35 3.08747 -0.00005 0.00000 -0.00469 -0.00469 3.08278 D36 0.30989 0.00006 0.00000 0.00768 0.00767 0.31756 D37 -1.12828 0.00007 0.00000 0.00774 0.00774 -1.12054 D38 0.57857 0.00012 0.00000 0.01549 0.01548 0.59405 D39 -3.08630 0.00003 0.00000 0.00267 0.00268 -3.08362 D40 1.64930 -0.00004 0.00000 -0.00464 -0.00464 1.64467 D41 -2.92704 0.00001 0.00000 0.00311 0.00310 -2.92393 D42 -0.30872 -0.00008 0.00000 -0.00970 -0.00970 -0.31841 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.014101 0.001800 NO RMS Displacement 0.003784 0.001200 NO Predicted change in Energy=-1.305162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176622 1.220009 1.102587 2 6 0 -0.412294 -0.000030 1.428295 3 6 0 0.176713 -1.219953 1.103518 4 6 0 0.176713 -1.219953 -1.103518 5 6 0 -0.412294 -0.000030 -1.428295 6 6 0 0.176622 1.220009 -1.102587 7 1 0 -0.344357 2.147097 1.327438 8 1 0 -1.487397 -0.000079 1.614359 9 1 0 -1.487397 -0.000079 -1.614359 10 1 0 1.260473 1.299742 -1.112238 11 1 0 -0.344357 2.147097 -1.327438 12 1 0 1.260473 1.299742 1.112238 13 1 0 -0.344255 -2.147089 1.328213 14 1 0 1.260567 -1.299651 1.112584 15 1 0 1.260567 -1.299651 -1.112584 16 1 0 -0.344255 -2.147089 -1.328213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393343 0.000000 3 C 2.439962 1.393061 0.000000 4 C 3.289425 2.871449 2.207037 0.000000 5 C 2.870659 2.856589 2.871449 1.393061 0.000000 6 C 2.205174 2.870659 3.289425 2.439962 1.393343 7 H 1.086954 2.150568 3.414481 4.185461 3.494114 8 H 2.125908 1.091085 2.125632 3.412362 3.227009 9 H 3.411652 3.227009 3.412362 2.125632 1.091085 10 H 2.467091 3.307848 3.526042 2.742895 2.141833 11 H 2.652533 3.494114 4.185461 3.414481 2.150568 12 H 1.086822 2.141833 2.742895 3.526042 3.307848 13 H 3.414611 2.150467 1.086958 2.654111 3.494685 14 H 2.742941 2.141764 1.086818 2.468238 3.308103 15 H 3.525706 3.308103 2.468238 1.086818 2.141764 16 H 4.185386 3.494685 2.654111 1.086958 2.150467 6 7 8 9 10 6 C 0.000000 7 H 2.652533 0.000000 8 H 3.411652 2.449332 0.000000 9 H 2.125908 3.817208 3.228718 0.000000 10 H 1.086822 3.040643 4.083461 3.080982 0.000000 11 H 1.086954 2.654875 3.817208 2.449332 1.827513 12 H 2.467091 1.827513 3.080982 4.083461 2.224476 13 H 4.185386 4.294186 2.449144 3.817742 4.517919 14 H 3.525706 3.808151 3.080905 4.083677 3.421501 15 H 2.742941 4.517694 4.083677 3.080905 2.599392 16 H 3.414611 5.049011 3.817742 2.449144 3.808206 11 12 13 14 15 11 H 0.000000 12 H 3.040643 0.000000 13 H 5.049011 3.808206 0.000000 14 H 4.517694 2.599392 1.827595 0.000000 15 H 3.808151 3.421501 3.041561 2.225168 0.000000 16 H 4.294186 4.517919 2.656425 3.041561 1.827595 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177047 -1.219995 1.102587 2 6 0 0.411915 0.000023 1.428295 3 6 0 -0.177047 1.219967 1.103518 4 6 0 -0.177047 1.219967 -1.103518 5 6 0 0.411915 0.000023 -1.428295 6 6 0 -0.177047 -1.219995 -1.102587 7 1 0 0.343898 -2.147102 1.327438 8 1 0 1.487018 0.000031 1.614359 9 1 0 1.487018 0.000031 -1.614359 10 1 0 -1.260900 -1.299687 -1.112238 11 1 0 0.343898 -2.147102 -1.327438 12 1 0 -1.260900 -1.299687 1.112238 13 1 0 0.343956 2.147084 1.328213 14 1 0 -1.260898 1.299705 1.112584 15 1 0 -1.260898 1.299705 -1.112584 16 1 0 0.343956 2.147084 -1.328213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4429263 3.5683835 2.2811287 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.1703879694 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat re.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000012 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543093040 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000004738 0.000033427 -0.000122519 2 6 0.000025273 -0.000049954 0.000009132 3 6 -0.000016709 0.000000063 0.000088110 4 6 -0.000016709 0.000000063 -0.000088110 5 6 0.000025273 -0.000049954 -0.000009132 6 6 -0.000004738 0.000033427 0.000122519 7 1 -0.000001175 0.000011008 0.000029156 8 1 -0.000018104 0.000006563 0.000025622 9 1 -0.000018104 0.000006563 -0.000025622 10 1 0.000009852 0.000015399 -0.000060686 11 1 -0.000001175 0.000011008 -0.000029156 12 1 0.000009852 0.000015399 0.000060686 13 1 -0.000002771 -0.000005156 0.000019619 14 1 0.000008373 -0.000011350 0.000018445 15 1 0.000008373 -0.000011350 -0.000018445 16 1 -0.000002771 -0.000005156 -0.000019619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122519 RMS 0.000037852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127173 RMS 0.000022587 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03488 0.00248 0.00748 0.00811 0.01300 Eigenvalues --- 0.01649 0.02540 0.03170 0.03332 0.03760 Eigenvalues --- 0.03972 0.04143 0.04421 0.05303 0.05418 Eigenvalues --- 0.05496 0.05566 0.05662 0.05846 0.06164 Eigenvalues --- 0.06631 0.07250 0.07838 0.11014 0.11050 Eigenvalues --- 0.12551 0.13664 0.22545 0.37478 0.37749 Eigenvalues --- 0.38208 0.38332 0.38432 0.38599 0.38814 Eigenvalues --- 0.38884 0.38885 0.38995 0.40984 0.46161 Eigenvalues --- 0.46444 0.55490 Eigenvectors required to have negative eigenvalues: R2 R7 D36 D20 D35 1 -0.61074 0.54949 -0.13462 0.13462 -0.12748 D17 A16 A10 D33 D18 1 0.12748 -0.10651 -0.10651 0.10559 -0.10559 RFO step: Lambda0=2.844418848D-07 Lambda=-4.50323474D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00056704 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 5.11D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63304 0.00006 0.00000 -0.00016 -0.00016 2.63287 R2 4.16718 0.00000 0.00000 0.00277 0.00277 4.16995 R3 2.05405 0.00002 0.00000 0.00003 0.00003 2.05408 R4 2.05380 0.00001 0.00000 0.00003 0.00003 2.05383 R5 2.63250 0.00001 0.00000 0.00025 0.00025 2.63276 R6 2.06185 0.00002 0.00000 0.00006 0.00006 2.06191 R7 4.17069 0.00013 0.00000 -0.00013 -0.00013 4.17056 R8 2.05405 0.00001 0.00000 0.00003 0.00003 2.05408 R9 2.05379 0.00001 0.00000 0.00003 0.00003 2.05382 R10 2.63250 0.00001 0.00000 0.00025 0.00025 2.63276 R11 2.05379 0.00001 0.00000 0.00003 0.00003 2.05382 R12 2.05405 0.00001 0.00000 0.00003 0.00003 2.05408 R13 2.63304 0.00006 0.00000 -0.00016 -0.00016 2.63287 R14 2.06185 0.00002 0.00000 0.00006 0.00006 2.06191 R15 2.05380 0.00001 0.00000 0.00003 0.00003 2.05383 R16 2.05405 0.00002 0.00000 0.00003 0.00003 2.05408 A1 1.80674 0.00000 0.00000 -0.00034 -0.00034 1.80640 A2 2.08966 -0.00001 0.00000 -0.00013 -0.00013 2.08953 A3 2.07564 -0.00001 0.00000 0.00024 0.00024 2.07588 A4 1.77916 0.00002 0.00000 0.00022 0.00022 1.77938 A5 1.57968 0.00003 0.00000 0.00012 0.00012 1.57980 A6 1.99718 -0.00001 0.00000 -0.00010 -0.00010 1.99708 A7 2.13363 0.00004 0.00000 0.00037 0.00037 2.13400 A8 2.04471 -0.00002 0.00000 -0.00017 -0.00017 2.04454 A9 2.04467 -0.00001 0.00000 -0.00007 -0.00007 2.04461 A10 1.80610 -0.00002 0.00000 0.00019 0.00019 1.80629 A11 2.08991 -0.00001 0.00000 -0.00030 -0.00030 2.08960 A12 2.07594 0.00000 0.00000 -0.00013 -0.00013 2.07581 A13 1.77902 0.00002 0.00000 0.00069 0.00069 1.77970 A14 1.57914 0.00001 0.00000 0.00040 0.00040 1.57954 A15 1.99732 -0.00001 0.00000 -0.00022 -0.00022 1.99710 A16 1.80610 -0.00002 0.00000 0.00019 0.00019 1.80629 A17 1.57914 0.00001 0.00000 0.00040 0.00040 1.57954 A18 1.77902 0.00002 0.00000 0.00069 0.00069 1.77970 A19 2.07594 0.00000 0.00000 -0.00013 -0.00013 2.07581 A20 2.08991 -0.00001 0.00000 -0.00030 -0.00030 2.08960 A21 1.99732 -0.00001 0.00000 -0.00022 -0.00022 1.99710 A22 2.13363 0.00004 0.00000 0.00037 0.00037 2.13400 A23 2.04467 -0.00001 0.00000 -0.00007 -0.00007 2.04461 A24 2.04471 -0.00002 0.00000 -0.00017 -0.00017 2.04454 A25 1.80674 0.00000 0.00000 -0.00034 -0.00034 1.80640 A26 1.57968 0.00003 0.00000 0.00012 0.00012 1.57980 A27 1.77916 0.00002 0.00000 0.00022 0.00022 1.77938 A28 2.07564 -0.00001 0.00000 0.00024 0.00024 2.07588 A29 2.08966 -0.00001 0.00000 -0.00013 -0.00013 2.08953 A30 1.99718 -0.00001 0.00000 -0.00010 -0.00010 1.99708 D1 1.12054 0.00000 0.00000 -0.00019 -0.00019 1.12035 D2 -1.64467 0.00000 0.00000 -0.00056 -0.00056 -1.64522 D3 3.08362 0.00002 0.00000 -0.00022 -0.00022 3.08340 D4 0.31841 0.00001 0.00000 -0.00059 -0.00059 0.31783 D5 -0.59405 -0.00004 0.00000 -0.00021 -0.00021 -0.59426 D6 2.92393 -0.00004 0.00000 -0.00058 -0.00058 2.92335 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09394 0.00000 0.00000 -0.00024 -0.00024 -2.09418 D9 2.17990 0.00000 0.00000 -0.00019 -0.00019 2.17972 D10 -2.17990 0.00000 0.00000 0.00019 0.00019 -2.17972 D11 2.00934 0.00000 0.00000 -0.00005 -0.00005 2.00929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.09394 0.00000 0.00000 0.00024 0.00024 2.09418 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00934 0.00000 0.00000 0.00005 0.00005 -2.00929 D16 -1.12022 0.00001 0.00000 -0.00008 -0.00008 -1.12030 D17 -3.08278 -0.00001 0.00000 -0.00092 -0.00092 -3.08370 D18 0.59344 0.00001 0.00000 0.00047 0.00047 0.59391 D19 1.64499 0.00001 0.00000 0.00027 0.00027 1.64526 D20 -0.31756 0.00000 0.00000 -0.00057 -0.00057 -0.31814 D21 -2.92453 0.00001 0.00000 0.00082 0.00082 -2.92371 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09401 0.00000 0.00000 0.00001 0.00001 2.09402 D24 -2.17984 0.00000 0.00000 -0.00005 -0.00005 -2.17988 D25 2.17984 0.00000 0.00000 0.00005 0.00005 2.17988 D26 -2.00934 0.00000 0.00000 0.00006 0.00006 -2.00928 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09401 0.00000 0.00000 -0.00001 -0.00001 -2.09402 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00934 0.00000 0.00000 -0.00006 -0.00006 2.00928 D31 1.12022 -0.00001 0.00000 0.00008 0.00008 1.12030 D32 -1.64499 -0.00001 0.00000 -0.00027 -0.00027 -1.64526 D33 -0.59344 -0.00001 0.00000 -0.00047 -0.00047 -0.59391 D34 2.92453 -0.00001 0.00000 -0.00082 -0.00082 2.92371 D35 3.08278 0.00001 0.00000 0.00092 0.00092 3.08370 D36 0.31756 0.00000 0.00000 0.00057 0.00057 0.31814 D37 -1.12054 0.00000 0.00000 0.00019 0.00019 -1.12035 D38 0.59405 0.00004 0.00000 0.00021 0.00021 0.59426 D39 -3.08362 -0.00002 0.00000 0.00022 0.00022 -3.08340 D40 1.64467 0.00000 0.00000 0.00056 0.00056 1.64522 D41 -2.92393 0.00004 0.00000 0.00058 0.00058 -2.92335 D42 -0.31841 -0.00001 0.00000 0.00059 0.00059 -0.31783 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001834 0.001800 NO RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-8.293886D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176662 1.220112 1.103320 2 6 0 -0.412106 -0.000028 1.428551 3 6 0 0.176668 -1.220140 1.103483 4 6 0 0.176668 -1.220140 -1.103483 5 6 0 -0.412106 -0.000028 -1.428551 6 6 0 0.176662 1.220112 -1.103320 7 1 0 -0.344599 2.147005 1.328408 8 1 0 -1.487180 0.000005 1.614955 9 1 0 -1.487180 0.000005 -1.614955 10 1 0 1.260498 1.300243 -1.113104 11 1 0 -0.344599 2.147005 -1.328408 12 1 0 1.260498 1.300243 1.113104 13 1 0 -0.344389 -2.147065 1.328911 14 1 0 1.260519 -1.300083 1.112982 15 1 0 1.260519 -1.300083 -1.112982 16 1 0 -0.344389 -2.147065 -1.328911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393257 0.000000 3 C 2.440252 1.393196 0.000000 4 C 3.290108 2.871676 2.206967 0.000000 5 C 2.871543 2.857102 2.871676 1.393196 0.000000 6 C 2.206640 2.871543 3.290108 2.440252 1.393257 7 H 1.086972 2.150428 3.414671 4.186106 3.495016 8 H 2.125747 1.091115 2.125734 3.412777 3.227803 9 H 3.412631 3.227803 3.412777 2.125734 1.091115 10 H 2.468533 3.308824 3.527078 2.743558 2.141918 11 H 2.654081 3.495016 4.186106 3.414671 2.150428 12 H 1.086837 2.141918 2.743558 3.527078 3.308824 13 H 3.414714 2.150414 1.086972 2.654663 3.495418 14 H 2.743396 2.141821 1.086837 2.468571 3.308656 15 H 3.526772 3.308656 2.468571 1.086837 2.141821 16 H 4.186302 3.495418 2.654663 1.086972 2.150414 6 7 8 9 10 6 C 0.000000 7 H 2.654081 0.000000 8 H 3.412631 2.448921 0.000000 9 H 2.125747 3.818179 3.229910 0.000000 10 H 1.086837 3.042092 4.084441 3.080942 0.000000 11 H 1.086972 2.656816 3.818179 2.448921 1.827483 12 H 2.468533 1.827483 3.080942 4.084441 2.226208 13 H 4.186302 4.294071 2.449020 3.818668 4.519185 14 H 3.526772 3.808573 3.080917 4.084325 3.423033 15 H 2.743396 4.518761 4.084325 3.080917 2.600326 16 H 3.414714 5.049791 3.818668 2.449020 3.808697 11 12 13 14 15 11 H 0.000000 12 H 3.042092 0.000000 13 H 5.049791 3.808697 0.000000 14 H 4.518761 2.600326 1.827494 0.000000 15 H 3.808573 3.423033 3.042359 2.225964 0.000000 16 H 4.294071 4.519185 2.657822 3.042359 1.827494 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177004 -1.220122 1.103320 2 6 0 0.411766 0.000017 1.428551 3 6 0 -0.177004 1.220130 1.103483 4 6 0 -0.177004 1.220130 -1.103483 5 6 0 0.411766 0.000017 -1.428551 6 6 0 -0.177004 -1.220122 -1.103320 7 1 0 0.344255 -2.147016 1.328408 8 1 0 1.486840 -0.000018 1.614955 9 1 0 1.486840 -0.000018 -1.614955 10 1 0 -1.260840 -1.300250 -1.113104 11 1 0 0.344255 -2.147016 -1.328408 12 1 0 -1.260840 -1.300250 1.113104 13 1 0 0.344055 2.147055 1.328911 14 1 0 -1.260855 1.300076 1.112982 15 1 0 -1.260855 1.300076 -1.112982 16 1 0 0.344055 2.147055 -1.328911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422919 3.5666607 2.2801626 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.1421053735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat re.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000010 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543093063 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000002753 0.000002979 -0.000020473 2 6 -0.000003610 0.000000747 -0.000021854 3 6 0.000010848 0.000005905 0.000033419 4 6 0.000010848 0.000005905 -0.000033419 5 6 -0.000003610 0.000000747 0.000021854 6 6 -0.000002753 0.000002979 0.000020473 7 1 -0.000001814 0.000005214 0.000002601 8 1 -0.000005445 -0.000002698 0.000008514 9 1 -0.000005445 -0.000002698 -0.000008514 10 1 0.000005570 -0.000002241 0.000003413 11 1 -0.000001814 0.000005214 -0.000002601 12 1 0.000005570 -0.000002241 -0.000003413 13 1 -0.000008369 -0.000005772 -0.000015769 14 1 0.000005573 -0.000004135 -0.000003901 15 1 0.000005573 -0.000004135 0.000003901 16 1 -0.000008369 -0.000005772 0.000015769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033419 RMS 0.000010813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020935 RMS 0.000004686 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03333 0.00248 0.00748 0.00788 0.01300 Eigenvalues --- 0.01505 0.02540 0.03170 0.03332 0.03972 Eigenvalues --- 0.04008 0.04143 0.04421 0.05312 0.05418 Eigenvalues --- 0.05499 0.05566 0.05662 0.05808 0.06175 Eigenvalues --- 0.06705 0.07246 0.07890 0.11014 0.11050 Eigenvalues --- 0.12546 0.13664 0.22112 0.37388 0.37749 Eigenvalues --- 0.38208 0.38332 0.38404 0.38599 0.38814 Eigenvalues --- 0.38883 0.38885 0.38985 0.40977 0.46161 Eigenvalues --- 0.46444 0.54897 Eigenvectors required to have negative eigenvalues: R2 R7 D36 D20 D35 1 -0.59465 0.57525 -0.11049 0.11049 -0.10768 D17 A16 A10 A1 A25 1 0.10768 -0.10676 -0.10676 0.10430 0.10430 RFO step: Lambda0=1.327382033D-08 Lambda=-2.26834283D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011048 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.79D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00001 0.00000 -0.00006 -0.00006 2.63282 R2 4.16995 -0.00002 0.00000 0.00042 0.00042 4.17036 R3 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 R4 2.05383 0.00001 0.00000 0.00001 0.00001 2.05384 R5 2.63276 0.00000 0.00000 0.00007 0.00007 2.63283 R6 2.06191 0.00001 0.00000 0.00001 0.00001 2.06192 R7 4.17056 0.00000 0.00000 -0.00040 -0.00040 4.17017 R8 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 R9 2.05382 0.00001 0.00000 0.00001 0.00001 2.05384 R10 2.63276 0.00000 0.00000 0.00007 0.00007 2.63283 R11 2.05382 0.00001 0.00000 0.00001 0.00001 2.05384 R12 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 R13 2.63287 0.00001 0.00000 -0.00006 -0.00006 2.63282 R14 2.06191 0.00001 0.00000 0.00001 0.00001 2.06192 R15 2.05383 0.00001 0.00000 0.00001 0.00001 2.05384 R16 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 A1 1.80640 0.00000 0.00000 -0.00010 -0.00010 1.80630 A2 2.08953 0.00000 0.00000 0.00005 0.00005 2.08959 A3 2.07588 0.00000 0.00000 0.00003 0.00003 2.07592 A4 1.77938 0.00000 0.00000 -0.00001 -0.00001 1.77937 A5 1.57980 0.00000 0.00000 -0.00014 -0.00014 1.57965 A6 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 A7 2.13400 0.00000 0.00000 -0.00002 -0.00002 2.13398 A8 2.04454 0.00000 0.00000 0.00004 0.00004 2.04459 A9 2.04461 0.00000 0.00000 0.00003 0.00003 2.04464 A10 1.80629 0.00000 0.00000 0.00005 0.00005 1.80634 A11 2.08960 0.00000 0.00000 0.00000 0.00000 2.08961 A12 2.07581 0.00000 0.00000 0.00004 0.00004 2.07585 A13 1.77970 -0.00001 0.00000 -0.00020 -0.00020 1.77950 A14 1.57954 0.00000 0.00000 0.00004 0.00004 1.57958 A15 1.99710 0.00000 0.00000 0.00002 0.00002 1.99712 A16 1.80629 0.00000 0.00000 0.00005 0.00005 1.80634 A17 1.57954 0.00000 0.00000 0.00004 0.00004 1.57958 A18 1.77970 -0.00001 0.00000 -0.00020 -0.00020 1.77950 A19 2.07581 0.00000 0.00000 0.00004 0.00004 2.07585 A20 2.08960 0.00000 0.00000 0.00000 0.00000 2.08961 A21 1.99710 0.00000 0.00000 0.00002 0.00002 1.99712 A22 2.13400 0.00000 0.00000 -0.00002 -0.00002 2.13398 A23 2.04461 0.00000 0.00000 0.00003 0.00003 2.04464 A24 2.04454 0.00000 0.00000 0.00004 0.00004 2.04459 A25 1.80640 0.00000 0.00000 -0.00010 -0.00010 1.80630 A26 1.57980 0.00000 0.00000 -0.00014 -0.00014 1.57965 A27 1.77938 0.00000 0.00000 -0.00001 -0.00001 1.77937 A28 2.07588 0.00000 0.00000 0.00003 0.00003 2.07592 A29 2.08953 0.00000 0.00000 0.00005 0.00005 2.08959 A30 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 D1 1.12035 0.00000 0.00000 0.00003 0.00003 1.12038 D2 -1.64522 0.00000 0.00000 -0.00015 -0.00015 -1.64537 D3 3.08340 0.00000 0.00000 -0.00003 -0.00003 3.08337 D4 0.31783 0.00000 0.00000 -0.00021 -0.00021 0.31762 D5 -0.59426 0.00000 0.00000 0.00025 0.00025 -0.59401 D6 2.92335 0.00000 0.00000 0.00007 0.00007 2.92342 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09418 0.00000 0.00000 0.00002 0.00002 -2.09416 D9 2.17972 0.00000 0.00000 0.00001 0.00001 2.17973 D10 -2.17972 0.00000 0.00000 -0.00001 -0.00001 -2.17973 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 2.09418 0.00000 0.00000 -0.00002 -0.00002 2.09416 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 -1.12030 0.00000 0.00000 -0.00010 -0.00010 -1.12040 D17 -3.08370 0.00001 0.00000 0.00011 0.00011 -3.08359 D18 0.59391 0.00000 0.00000 -0.00001 -0.00001 0.59390 D19 1.64526 0.00000 0.00000 0.00008 0.00008 1.64534 D20 -0.31814 0.00001 0.00000 0.00029 0.00029 -0.31785 D21 -2.92371 0.00000 0.00000 0.00017 0.00017 -2.92354 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09402 0.00000 0.00000 0.00006 0.00006 2.09407 D24 -2.17988 0.00000 0.00000 0.00006 0.00006 -2.17982 D25 2.17988 0.00000 0.00000 -0.00006 -0.00006 2.17982 D26 -2.00928 0.00000 0.00000 -0.00001 -0.00001 -2.00929 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09402 0.00000 0.00000 -0.00006 -0.00006 -2.09407 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00928 0.00000 0.00000 0.00001 0.00001 2.00929 D31 1.12030 0.00000 0.00000 0.00010 0.00010 1.12040 D32 -1.64526 0.00000 0.00000 -0.00008 -0.00008 -1.64534 D33 -0.59391 0.00000 0.00000 0.00001 0.00001 -0.59390 D34 2.92371 0.00000 0.00000 -0.00017 -0.00017 2.92354 D35 3.08370 -0.00001 0.00000 -0.00011 -0.00011 3.08359 D36 0.31814 -0.00001 0.00000 -0.00029 -0.00029 0.31785 D37 -1.12035 0.00000 0.00000 -0.00003 -0.00003 -1.12038 D38 0.59426 0.00000 0.00000 -0.00025 -0.00025 0.59401 D39 -3.08340 0.00000 0.00000 0.00003 0.00003 -3.08337 D40 1.64522 0.00000 0.00000 0.00015 0.00015 1.64537 D41 -2.92335 0.00000 0.00000 -0.00007 -0.00007 -2.92342 D42 -0.31783 0.00000 0.00000 0.00021 0.00021 -0.31762 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-4.704804D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -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) 1.0868 -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) 2.207 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4992 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7215 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9393 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9512 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5158 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4245 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2691 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1437 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1474 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4929 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7254 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9354 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9695 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5007 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4255 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4929 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5007 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9695 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9354 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7254 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4255 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2691 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1474 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1437 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4992 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5158 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9512 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9393 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7215 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4245 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1914 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2643 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6659 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2101 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0484 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4959 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9876 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8885 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8885 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1239 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9876 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1239 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1883 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6831 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0286 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2667 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2281 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5163 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9784 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8982 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8982 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1234 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9784 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1234 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1883 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2667 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0286 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5163 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6831 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2281 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1914 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0484 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6659 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2643 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.4959 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2101 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.176662 1.220112 1.103320 2 6 0 -0.412106 -0.000028 1.428551 3 6 0 0.176668 -1.220140 1.103483 4 6 0 0.176668 -1.220140 -1.103483 5 6 0 -0.412106 -0.000028 -1.428551 6 6 0 0.176662 1.220112 -1.103320 7 1 0 -0.344599 2.147005 1.328408 8 1 0 -1.487180 0.000005 1.614955 9 1 0 -1.487180 0.000005 -1.614955 10 1 0 1.260498 1.300243 -1.113104 11 1 0 -0.344599 2.147005 -1.328408 12 1 0 1.260498 1.300243 1.113104 13 1 0 -0.344389 -2.147065 1.328911 14 1 0 1.260519 -1.300083 1.112982 15 1 0 1.260519 -1.300083 -1.112982 16 1 0 -0.344389 -2.147065 -1.328911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393257 0.000000 3 C 2.440252 1.393196 0.000000 4 C 3.290108 2.871676 2.206967 0.000000 5 C 2.871543 2.857102 2.871676 1.393196 0.000000 6 C 2.206640 2.871543 3.290108 2.440252 1.393257 7 H 1.086972 2.150428 3.414671 4.186106 3.495016 8 H 2.125747 1.091115 2.125734 3.412777 3.227803 9 H 3.412631 3.227803 3.412777 2.125734 1.091115 10 H 2.468533 3.308824 3.527078 2.743558 2.141918 11 H 2.654081 3.495016 4.186106 3.414671 2.150428 12 H 1.086837 2.141918 2.743558 3.527078 3.308824 13 H 3.414714 2.150414 1.086972 2.654663 3.495418 14 H 2.743396 2.141821 1.086837 2.468571 3.308656 15 H 3.526772 3.308656 2.468571 1.086837 2.141821 16 H 4.186302 3.495418 2.654663 1.086972 2.150414 6 7 8 9 10 6 C 0.000000 7 H 2.654081 0.000000 8 H 3.412631 2.448921 0.000000 9 H 2.125747 3.818179 3.229910 0.000000 10 H 1.086837 3.042092 4.084441 3.080942 0.000000 11 H 1.086972 2.656816 3.818179 2.448921 1.827483 12 H 2.468533 1.827483 3.080942 4.084441 2.226208 13 H 4.186302 4.294071 2.449020 3.818668 4.519185 14 H 3.526772 3.808573 3.080917 4.084325 3.423033 15 H 2.743396 4.518761 4.084325 3.080917 2.600326 16 H 3.414714 5.049791 3.818668 2.449020 3.808697 11 12 13 14 15 11 H 0.000000 12 H 3.042092 0.000000 13 H 5.049791 3.808697 0.000000 14 H 4.518761 2.600326 1.827494 0.000000 15 H 3.808573 3.423033 3.042359 2.225964 0.000000 16 H 4.294071 4.519185 2.657822 3.042359 1.827494 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177004 -1.220122 1.103320 2 6 0 0.411766 0.000017 1.428551 3 6 0 -0.177004 1.220130 1.103483 4 6 0 -0.177004 1.220130 -1.103483 5 6 0 0.411766 0.000017 -1.428551 6 6 0 -0.177004 -1.220122 -1.103320 7 1 0 0.344255 -2.147016 1.328408 8 1 0 1.486840 -0.000018 1.614955 9 1 0 1.486840 -0.000018 -1.614955 10 1 0 -1.260840 -1.300250 -1.113104 11 1 0 0.344255 -2.147016 -1.328408 12 1 0 -1.260840 -1.300250 1.113104 13 1 0 0.344055 2.147055 1.328911 14 1 0 -1.260855 1.300076 1.112982 15 1 0 -1.260855 1.300076 -1.112982 16 1 0 0.344055 2.147055 -1.328911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422919 3.5666607 2.2801626 ********************************************************************** 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 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79548 -0.75759 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52547 -0.47614 -0.44915 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37906 -0.36754 -0.35435 -0.34037 Alpha occ. eigenvalues -- -0.33399 -0.22864 -0.21278 Alpha virt. eigenvalues -- 0.00178 0.00837 0.09663 0.11581 0.12930 Alpha virt. eigenvalues -- 0.13493 0.14032 0.17730 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19578 0.23225 0.23468 0.26875 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54638 Alpha virt. eigenvalues -- 0.55113 0.55847 0.58265 0.60938 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64809 0.67153 0.70480 0.72808 Alpha virt. eigenvalues -- 0.78198 0.79566 0.83967 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88168 0.89974 0.91140 0.92633 Alpha virt. eigenvalues -- 0.94169 0.95472 0.98041 1.01383 1.09296 Alpha virt. eigenvalues -- 1.13654 1.21505 1.21863 1.27782 1.42535 Alpha virt. eigenvalues -- 1.53002 1.53099 1.53241 1.60698 1.64513 Alpha virt. eigenvalues -- 1.73589 1.78195 1.81254 1.86672 1.89386 Alpha virt. eigenvalues -- 1.96341 2.01951 2.05465 2.05804 2.06401 Alpha virt. eigenvalues -- 2.07096 2.13692 2.17972 2.25907 2.25987 Alpha virt. eigenvalues -- 2.30131 2.31341 2.35457 2.50915 2.51909 Alpha virt. eigenvalues -- 2.56668 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89331 4.11764 4.27093 4.29063 4.38715 Alpha virt. eigenvalues -- 4.42738 4.53556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092610 0.566479 -0.042822 -0.021183 -0.023310 0.107769 2 C 0.566479 4.723775 0.566605 -0.023292 -0.041548 -0.023310 3 C -0.042822 0.566605 5.092544 0.107656 -0.023292 -0.021183 4 C -0.021183 -0.023292 0.107656 5.092544 0.566605 -0.042822 5 C -0.023310 -0.041548 -0.023292 0.566605 4.723775 0.566479 6 C 0.107769 -0.023310 -0.021183 -0.042822 0.566479 5.092610 7 H 0.364836 -0.025872 0.005212 0.000207 0.000374 -0.007186 8 H -0.054240 0.377112 -0.054237 0.000338 -0.001128 0.000340 9 H 0.000340 -0.001128 0.000338 -0.054237 0.377112 -0.054240 10 H -0.013106 -0.001340 0.001182 -0.008938 -0.035400 0.370464 11 H -0.007186 0.000374 0.000207 0.005212 -0.025872 0.364836 12 H 0.370464 -0.035400 -0.008938 0.001182 -0.001340 -0.013106 13 H 0.005212 -0.025871 0.364836 -0.007171 0.000374 0.000207 14 H -0.008939 -0.035412 0.370465 -0.013103 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013103 0.370465 -0.035412 -0.008939 16 H 0.000207 0.000374 -0.007171 0.364836 -0.025871 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054240 0.000340 -0.013106 -0.007186 0.370464 2 C -0.025872 0.377112 -0.001128 -0.001340 0.000374 -0.035400 3 C 0.005212 -0.054237 0.000338 0.001182 0.000207 -0.008938 4 C 0.000207 0.000338 -0.054237 -0.008938 0.005212 0.001182 5 C 0.000374 -0.001128 0.377112 -0.035400 -0.025872 -0.001340 6 C -0.007186 0.000340 -0.054240 0.370464 0.364836 -0.013106 7 H 0.567536 -0.007039 0.000054 0.000861 -0.001471 -0.041539 8 H -0.007039 0.617635 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617635 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575618 -0.041539 -0.003858 11 H -0.001471 0.000054 -0.007039 -0.041539 0.567536 0.000861 12 H -0.041539 0.005751 -0.000051 -0.003858 0.000861 0.575618 13 H -0.000208 -0.007038 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000051 -0.000173 -0.000008 0.005002 15 H -0.000008 -0.000051 0.005752 0.005002 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007038 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008939 0.001183 0.000207 2 C -0.025871 -0.035412 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013103 -0.007171 4 C -0.007171 -0.013103 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035412 -0.025871 6 C 0.000207 0.001183 -0.008939 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007038 0.005752 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005752 -0.007038 10 H -0.000008 -0.000173 0.005002 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005002 -0.000173 -0.000008 13 H 0.567528 -0.041542 0.000860 -0.001468 14 H -0.041542 0.575647 -0.003856 0.000860 15 H 0.000860 -0.003856 0.575647 -0.041542 16 H -0.001468 0.000860 -0.041542 0.567528 Mulliken charges: 1 1 C -0.338313 2 C -0.020204 3 C -0.338297 4 C -0.338297 5 C -0.020204 6 C -0.338313 7 H 0.144299 8 H 0.117065 9 H 0.117065 10 H 0.145589 11 H 0.144299 12 H 0.145589 13 H 0.144290 14 H 0.145572 15 H 0.145572 16 H 0.144290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048425 2 C 0.096860 3 C -0.048435 4 C -0.048435 5 C 0.096860 6 C -0.048425 Electronic spatial extent (au): = 605.5681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= -0.0004 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6117 YY= -35.5691 ZZ= -42.4825 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2761 YY= 2.3187 ZZ= -4.5947 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2139 YYY= 0.0003 ZZZ= 0.0000 XYY= 1.5451 XXY= -0.0013 XXZ= 0.0000 XZZ= 2.5296 YZZ= 0.0020 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8276 YYYY= -319.1182 ZZZZ= -436.1828 XXXY= 0.0015 XXXZ= 0.0000 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2657 XXZZ= -79.0230 YYZZ= -119.4765 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0028 N-N= 2.251421053735D+02 E-N=-9.924317163096D+02 KE= 2.321695425075D+02 Symmetry A' KE= 1.160493442115D+02 Symmetry A" KE= 1.161201982960D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RB3LYP|6-31G(d)|C6H10|YC8512|28-Jan -2016|0||# opt=(calcfc,ts,noeigen) freq rb3lyp/6-31g(d) geom=connectiv ity||Title Card Required||0,1|C,0.1766622849,1.220111828,1.1033200342| C,-0.4121056147,-0.0000283616,1.4285510116|C,0.1766675254,-1.220139800 3,1.103483434|C,0.1766675254,-1.2201398003,-1.103483434|C,-0.412105614 7,-0.0000283616,-1.4285510116|C,0.1766622849,1.220111828,-1.1033200342 |H,-0.3445985444,2.1470052028,1.3284081204|H,-1.4871798397,0.000004653 4,1.6149547862|H,-1.4871798397,0.0000046534,-1.6149547862|H,1.26049761 21,1.3002429011,-1.1131039914|H,-0.3445985444,2.1470052028,-1.32840812 04|H,1.2604976121,1.3002429011,1.1131039914|H,-0.3443893389,-2.1470654 036,1.3289110035|H,1.2605185767,-1.3000830774,1.1129817506|H,1.2605185 767,-1.3000830774,-1.1129817506|H,-0.3443893389,-2.1470654036,-1.32891 10035||Version=EM64W-G09RevD.01|State=1-A'|HF=-234.5430931|RMSD=3.779e -009|RMSF=1.081e-005|Dipole=0.0241324,0.0001399,0.|Quadrupole=1.692198 8,1.7238606,-3.4160595,-0.0001483,0.,0.|PG=CS [X(C6H10)]||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 3 minutes 13.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 08:05:15 2016. 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=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat re.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1766622849,1.220111828,1.1033200342 C,0,-0.4121056147,-0.0000283616,1.4285510116 C,0,0.1766675254,-1.2201398003,1.103483434 C,0,0.1766675254,-1.2201398003,-1.103483434 C,0,-0.4121056147,-0.0000283616,-1.4285510116 C,0,0.1766622849,1.220111828,-1.1033200342 H,0,-0.3445985444,2.1470052028,1.3284081204 H,0,-1.4871798397,0.0000046534,1.6149547862 H,0,-1.4871798397,0.0000046534,-1.6149547862 H,0,1.2604976121,1.3002429011,-1.1131039914 H,0,-0.3445985444,2.1470052028,-1.3284081204 H,0,1.2604976121,1.3002429011,1.1131039914 H,0,-0.3443893389,-2.1470654036,1.3289110035 H,0,1.2605185767,-1.3000830774,1.1129817506 H,0,1.2605185767,-1.3000830774,-1.1129817506 H,0,-0.3443893389,-2.1470654036,-1.3289110035 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 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) 1.0868 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) 2.207 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0868 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0868 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3933 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0868 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4992 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7215 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9393 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9512 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5158 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.4245 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2691 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1437 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1474 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4929 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7254 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9354 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9695 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5007 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.4255 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4929 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5007 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9695 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9354 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7254 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.4255 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2691 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1474 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1437 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4992 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5158 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9512 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9393 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7215 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.4245 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1914 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2643 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6659 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2101 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0484 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.4959 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9876 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8885 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8885 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1239 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9876 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1239 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1883 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6831 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0286 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.2667 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2281 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5163 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9784 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8982 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8982 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1234 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9784 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1234 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1883 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2667 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0286 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5163 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6831 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2281 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1914 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0484 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6659 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2643 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.4959 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2101 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 0.176662 1.220112 1.103320 2 6 0 -0.412106 -0.000028 1.428551 3 6 0 0.176668 -1.220140 1.103483 4 6 0 0.176668 -1.220140 -1.103483 5 6 0 -0.412106 -0.000028 -1.428551 6 6 0 0.176662 1.220112 -1.103320 7 1 0 -0.344599 2.147005 1.328408 8 1 0 -1.487180 0.000005 1.614955 9 1 0 -1.487180 0.000005 -1.614955 10 1 0 1.260498 1.300243 -1.113104 11 1 0 -0.344599 2.147005 -1.328408 12 1 0 1.260498 1.300243 1.113104 13 1 0 -0.344389 -2.147065 1.328911 14 1 0 1.260519 -1.300083 1.112982 15 1 0 1.260519 -1.300083 -1.112982 16 1 0 -0.344389 -2.147065 -1.328911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393257 0.000000 3 C 2.440252 1.393196 0.000000 4 C 3.290108 2.871676 2.206967 0.000000 5 C 2.871543 2.857102 2.871676 1.393196 0.000000 6 C 2.206640 2.871543 3.290108 2.440252 1.393257 7 H 1.086972 2.150428 3.414671 4.186106 3.495016 8 H 2.125747 1.091115 2.125734 3.412777 3.227803 9 H 3.412631 3.227803 3.412777 2.125734 1.091115 10 H 2.468533 3.308824 3.527078 2.743558 2.141918 11 H 2.654081 3.495016 4.186106 3.414671 2.150428 12 H 1.086837 2.141918 2.743558 3.527078 3.308824 13 H 3.414714 2.150414 1.086972 2.654663 3.495418 14 H 2.743396 2.141821 1.086837 2.468571 3.308656 15 H 3.526772 3.308656 2.468571 1.086837 2.141821 16 H 4.186302 3.495418 2.654663 1.086972 2.150414 6 7 8 9 10 6 C 0.000000 7 H 2.654081 0.000000 8 H 3.412631 2.448921 0.000000 9 H 2.125747 3.818179 3.229910 0.000000 10 H 1.086837 3.042092 4.084441 3.080942 0.000000 11 H 1.086972 2.656816 3.818179 2.448921 1.827483 12 H 2.468533 1.827483 3.080942 4.084441 2.226208 13 H 4.186302 4.294071 2.449020 3.818668 4.519185 14 H 3.526772 3.808573 3.080917 4.084325 3.423033 15 H 2.743396 4.518761 4.084325 3.080917 2.600326 16 H 3.414714 5.049791 3.818668 2.449020 3.808697 11 12 13 14 15 11 H 0.000000 12 H 3.042092 0.000000 13 H 5.049791 3.808697 0.000000 14 H 4.518761 2.600326 1.827494 0.000000 15 H 3.808573 3.423033 3.042359 2.225964 0.000000 16 H 4.294071 4.519185 2.657822 3.042359 1.827494 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.177004 -1.220122 1.103320 2 6 0 0.411766 0.000017 1.428551 3 6 0 -0.177004 1.220130 1.103483 4 6 0 -0.177004 1.220130 -1.103483 5 6 0 0.411766 0.000017 -1.428551 6 6 0 -0.177004 -1.220122 -1.103320 7 1 0 0.344255 -2.147016 1.328408 8 1 0 1.486840 -0.000018 1.614955 9 1 0 1.486840 -0.000018 -1.614955 10 1 0 -1.260840 -1.300250 -1.113104 11 1 0 0.344255 -2.147016 -1.328408 12 1 0 -1.260840 -1.300250 1.113104 13 1 0 0.344055 2.147055 1.328911 14 1 0 -1.260855 1.300076 1.112982 15 1 0 -1.260855 1.300076 -1.112982 16 1 0 0.344055 2.147055 -1.328911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422919 3.5666607 2.2801626 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A' symmetry. There are 55 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 55 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 225.1421053735 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 2.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\yc8512\Desktop\Boat re.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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) = -234.543093063 A.U. after 1 cycles NFock= 1 Conv=0.71D-09 -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 symmetry-blocked form, NReq=27978206. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D+02 8.40D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 2.69D+01 1.21D+00. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 6.87D-01 1.41D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.44D-03 8.58D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 7.55D-06 3.18D-04. 25 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.04D-08 1.58D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.11D-11 4.52D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.14D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 167 with 27 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 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79548 -0.75759 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52547 -0.47614 -0.44915 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37906 -0.36754 -0.35435 -0.34037 Alpha occ. eigenvalues -- -0.33399 -0.22864 -0.21278 Alpha virt. eigenvalues -- 0.00178 0.00837 0.09663 0.11581 0.12930 Alpha virt. eigenvalues -- 0.13493 0.14032 0.17730 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19578 0.23225 0.23468 0.26875 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54638 Alpha virt. eigenvalues -- 0.55113 0.55847 0.58265 0.60938 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64809 0.67153 0.70480 0.72808 Alpha virt. eigenvalues -- 0.78198 0.79566 0.83967 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88168 0.89974 0.91140 0.92633 Alpha virt. eigenvalues -- 0.94169 0.95472 0.98041 1.01383 1.09296 Alpha virt. eigenvalues -- 1.13654 1.21505 1.21863 1.27782 1.42535 Alpha virt. eigenvalues -- 1.53002 1.53099 1.53241 1.60698 1.64513 Alpha virt. eigenvalues -- 1.73589 1.78195 1.81254 1.86672 1.89386 Alpha virt. eigenvalues -- 1.96341 2.01951 2.05465 2.05804 2.06401 Alpha virt. eigenvalues -- 2.07096 2.13692 2.17972 2.25907 2.25987 Alpha virt. eigenvalues -- 2.30131 2.31341 2.35457 2.50915 2.51909 Alpha virt. eigenvalues -- 2.56668 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89331 4.11764 4.27093 4.29063 4.38715 Alpha virt. eigenvalues -- 4.42738 4.53556 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092610 0.566479 -0.042822 -0.021183 -0.023310 0.107769 2 C 0.566479 4.723775 0.566605 -0.023292 -0.041548 -0.023310 3 C -0.042822 0.566605 5.092544 0.107656 -0.023292 -0.021183 4 C -0.021183 -0.023292 0.107656 5.092544 0.566605 -0.042822 5 C -0.023310 -0.041548 -0.023292 0.566605 4.723775 0.566479 6 C 0.107769 -0.023310 -0.021183 -0.042822 0.566479 5.092610 7 H 0.364836 -0.025872 0.005212 0.000207 0.000374 -0.007186 8 H -0.054240 0.377112 -0.054237 0.000338 -0.001128 0.000340 9 H 0.000340 -0.001128 0.000338 -0.054237 0.377112 -0.054240 10 H -0.013106 -0.001340 0.001182 -0.008938 -0.035400 0.370464 11 H -0.007186 0.000374 0.000207 0.005212 -0.025872 0.364836 12 H 0.370464 -0.035400 -0.008938 0.001182 -0.001340 -0.013106 13 H 0.005212 -0.025871 0.364836 -0.007171 0.000374 0.000207 14 H -0.008939 -0.035412 0.370465 -0.013103 -0.001341 0.001183 15 H 0.001183 -0.001341 -0.013103 0.370465 -0.035412 -0.008939 16 H 0.000207 0.000374 -0.007171 0.364836 -0.025871 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054240 0.000340 -0.013106 -0.007186 0.370464 2 C -0.025872 0.377112 -0.001128 -0.001340 0.000374 -0.035400 3 C 0.005212 -0.054237 0.000338 0.001182 0.000207 -0.008938 4 C 0.000207 0.000338 -0.054237 -0.008938 0.005212 0.001182 5 C 0.000374 -0.001128 0.377112 -0.035400 -0.025872 -0.001340 6 C -0.007186 0.000340 -0.054240 0.370464 0.364836 -0.013106 7 H 0.567536 -0.007039 0.000054 0.000861 -0.001471 -0.041539 8 H -0.007039 0.617635 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617635 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575618 -0.041539 -0.003858 11 H -0.001471 0.000054 -0.007039 -0.041539 0.567536 0.000861 12 H -0.041539 0.005751 -0.000051 -0.003858 0.000861 0.575618 13 H -0.000208 -0.007038 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005752 -0.000051 -0.000173 -0.000008 0.005002 15 H -0.000008 -0.000051 0.005752 0.005002 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007038 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008939 0.001183 0.000207 2 C -0.025871 -0.035412 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013103 -0.007171 4 C -0.007171 -0.013103 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035412 -0.025871 6 C 0.000207 0.001183 -0.008939 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007038 0.005752 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005752 -0.007038 10 H -0.000008 -0.000173 0.005002 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005002 -0.000173 -0.000008 13 H 0.567528 -0.041542 0.000860 -0.001468 14 H -0.041542 0.575647 -0.003856 0.000860 15 H 0.000860 -0.003856 0.575647 -0.041542 16 H -0.001468 0.000860 -0.041542 0.567528 Mulliken charges: 1 1 C -0.338313 2 C -0.020204 3 C -0.338297 4 C -0.338297 5 C -0.020204 6 C -0.338313 7 H 0.144299 8 H 0.117065 9 H 0.117065 10 H 0.145589 11 H 0.144299 12 H 0.145589 13 H 0.144290 14 H 0.145572 15 H 0.145572 16 H 0.144290 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048425 2 C 0.096860 3 C -0.048435 4 C -0.048435 5 C 0.096860 6 C -0.048425 APT charges: 1 1 C 0.081472 2 C -0.122089 3 C 0.081451 4 C 0.081451 5 C -0.122089 6 C 0.081472 7 H -0.008587 8 H 0.004160 9 H 0.004160 10 H -0.013924 11 H -0.008587 12 H -0.013924 13 H -0.008561 14 H -0.013921 15 H -0.013921 16 H -0.008561 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.058961 2 C -0.117929 3 C 0.058969 4 C 0.058969 5 C -0.117929 6 C 0.058961 Electronic spatial extent (au): = 605.5681 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0613 Y= -0.0004 Z= 0.0000 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6117 YY= -35.5691 ZZ= -42.4825 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2761 YY= 2.3187 ZZ= -4.5947 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2139 YYY= 0.0003 ZZZ= 0.0000 XYY= 1.5451 XXY= -0.0013 XXZ= 0.0000 XZZ= 2.5296 YZZ= 0.0020 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -94.8276 YYYY= -319.1182 ZZZZ= -436.1828 XXXY= 0.0015 XXXZ= 0.0000 YYYX= 0.0003 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -70.2657 XXZZ= -79.0230 YYZZ= -119.4765 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0028 N-N= 2.251421053735D+02 E-N=-9.924317154460D+02 KE= 2.321695421930D+02 Symmetry A' KE= 1.160493440419D+02 Symmetry A" KE= 1.161201981511D+02 Exact polarizability: 55.244 -0.002 80.964 0.000 0.000 72.809 Approx polarizability: 81.665 -0.008 140.157 0.000 0.000 124.901 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.2986 -9.7783 -0.0007 0.0005 0.0009 15.4275 Low frequencies --- 17.6330 135.5388 261.5943 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5198395 1.2088006 4.5747695 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 -- -530.2986 135.4823 261.5943 Red. masses -- 9.1568 2.2436 6.7679 Frc consts -- 1.5172 0.0243 0.2729 IR Inten -- 0.3346 0.0000 0.2871 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.43 0.16 -0.04 0.01 -0.01 -0.01 0.35 2 6 0.00 -0.06 0.00 0.00 0.04 0.00 0.03 0.00 0.14 3 6 -0.01 0.03 -0.43 -0.16 -0.04 -0.01 -0.01 0.01 0.35 4 6 -0.01 0.03 0.43 0.16 0.04 -0.01 -0.01 0.01 -0.35 5 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.03 0.00 -0.14 6 6 0.01 0.03 -0.43 -0.16 0.04 0.01 -0.01 -0.01 -0.35 7 1 0.02 -0.01 0.20 0.33 0.04 -0.04 -0.01 -0.02 0.28 8 1 0.00 -0.02 0.00 0.00 0.19 0.00 0.01 0.00 0.20 9 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.01 0.00 -0.20 10 1 0.02 0.03 0.15 -0.17 0.22 0.11 -0.01 0.02 -0.14 11 1 0.02 -0.01 -0.20 -0.33 -0.04 -0.04 -0.01 -0.02 -0.28 12 1 0.02 0.03 -0.15 0.17 -0.22 0.11 -0.01 0.02 0.14 13 1 -0.02 -0.01 -0.20 -0.33 0.04 0.04 -0.01 0.02 0.28 14 1 -0.02 0.03 0.15 -0.17 -0.22 -0.11 -0.01 -0.02 0.14 15 1 -0.02 0.03 -0.15 0.17 0.22 -0.11 -0.01 -0.02 -0.14 16 1 -0.02 -0.01 0.20 0.33 -0.04 0.04 -0.01 0.02 -0.28 4 5 6 A" A" A" Frequencies -- 339.2675 384.8148 401.5490 Red. masses -- 4.4912 2.0932 1.7249 Frc consts -- 0.3046 0.1826 0.1639 IR Inten -- 0.0000 6.2736 2.0077 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 -0.21 0.09 0.00 -0.07 -0.03 0.09 -0.01 2 6 0.00 0.13 0.00 -0.01 0.00 0.15 0.12 0.00 0.03 3 6 -0.05 0.16 0.21 0.09 0.00 -0.07 -0.03 -0.09 -0.01 4 6 0.05 -0.16 0.21 -0.09 0.00 -0.07 0.03 0.09 -0.01 5 6 0.00 -0.13 0.00 0.01 0.00 0.15 -0.12 0.00 0.03 6 6 -0.05 -0.16 -0.21 -0.09 0.00 -0.07 0.03 -0.09 -0.01 7 1 0.04 0.15 -0.24 0.08 0.00 -0.02 -0.28 -0.04 0.02 8 1 0.00 0.17 0.00 -0.08 0.00 0.53 0.10 0.00 0.11 9 1 0.00 -0.17 0.00 0.08 0.00 0.53 -0.10 0.00 0.11 10 1 -0.05 -0.16 -0.21 -0.09 0.05 -0.25 0.05 -0.37 -0.08 11 1 -0.04 -0.15 -0.24 -0.08 0.00 -0.02 0.28 0.04 0.02 12 1 0.05 0.16 -0.21 0.09 -0.05 -0.25 -0.05 0.37 -0.08 13 1 -0.04 0.15 0.24 0.08 0.00 -0.02 -0.28 0.04 0.02 14 1 -0.05 0.16 0.21 0.09 0.05 -0.25 -0.05 -0.37 -0.08 15 1 0.05 -0.16 0.21 -0.09 -0.05 -0.25 0.05 0.37 -0.08 16 1 0.04 -0.15 0.24 -0.08 0.00 -0.02 0.28 -0.04 0.02 7 8 9 A' A' A' Frequencies -- 403.8763 437.0546 747.3185 Red. masses -- 2.0925 1.8398 1.4068 Frc consts -- 0.2011 0.2071 0.4629 IR Inten -- 0.1510 0.0654 0.0136 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.04 -0.02 0.09 -0.03 -0.01 0.03 0.00 2 6 -0.12 0.00 0.16 0.08 0.00 0.11 0.00 0.00 0.13 3 6 0.05 0.04 -0.04 -0.02 -0.09 -0.03 -0.01 -0.03 0.00 4 6 0.05 0.04 0.04 -0.02 -0.09 0.03 -0.01 -0.03 0.00 5 6 -0.12 0.00 -0.16 0.08 0.00 -0.11 0.00 0.00 -0.13 6 6 0.05 -0.04 0.04 -0.02 0.09 0.03 -0.01 0.03 0.00 7 1 0.12 0.02 0.07 -0.25 -0.03 0.01 0.13 0.02 -0.38 8 1 -0.17 0.00 0.49 0.05 0.00 0.30 0.06 0.00 -0.23 9 1 -0.17 0.00 -0.49 0.05 0.00 -0.30 0.06 0.00 0.23 10 1 0.06 -0.19 0.17 -0.04 0.32 0.11 -0.01 -0.08 -0.22 11 1 0.12 0.02 -0.07 -0.25 -0.03 -0.01 0.13 0.02 0.38 12 1 0.06 -0.19 -0.17 -0.04 0.32 -0.11 -0.01 -0.08 0.22 13 1 0.12 -0.02 0.07 -0.25 0.03 0.01 0.13 -0.02 -0.38 14 1 0.06 0.19 -0.17 -0.04 -0.32 -0.11 -0.01 0.08 0.22 15 1 0.06 0.19 0.17 -0.04 -0.32 0.11 -0.01 0.08 -0.22 16 1 0.12 -0.02 -0.07 -0.25 0.03 -0.01 0.13 -0.02 0.38 10 11 12 A" A' A' Frequencies -- 769.3080 783.0305 831.5901 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5061 0.3997 0.4468 IR Inten -- 39.6668 1.7063 23.3586 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 0.04 -0.01 -0.02 0.02 0.03 0.00 2 6 -0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.02 -0.03 -0.03 -0.04 -0.01 0.02 -0.02 0.03 0.00 4 6 0.02 0.03 -0.03 -0.04 -0.01 -0.02 -0.02 0.03 0.00 5 6 0.01 0.00 0.13 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 0.02 -0.03 -0.03 0.04 -0.01 0.02 0.02 0.03 0.00 7 1 0.06 -0.01 -0.39 -0.19 -0.07 0.28 0.02 -0.06 -0.38 8 1 0.08 0.00 -0.35 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.08 0.00 -0.35 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.02 0.03 0.14 0.03 0.19 0.30 0.02 0.05 0.30 11 1 -0.06 0.01 -0.39 -0.19 -0.07 -0.28 0.02 -0.06 0.38 12 1 -0.02 -0.03 0.14 0.03 0.19 -0.30 0.02 0.05 -0.30 13 1 0.06 0.01 -0.39 0.19 -0.07 -0.28 -0.02 -0.06 0.38 14 1 -0.02 0.03 0.14 -0.03 0.19 0.30 -0.02 0.05 0.30 15 1 0.02 -0.03 0.14 -0.03 0.19 -0.30 -0.02 0.05 -0.30 16 1 -0.06 -0.01 -0.39 0.19 -0.07 0.28 -0.02 -0.06 -0.38 13 14 15 A" A" A' Frequencies -- 864.7807 960.6175 981.8377 Red. masses -- 1.1887 1.0636 1.2357 Frc consts -- 0.5238 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4282 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 -0.03 0.01 -0.01 0.01 -0.02 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.08 3 6 -0.06 -0.02 0.00 0.03 0.01 0.01 0.01 0.02 -0.04 4 6 0.06 0.02 0.00 -0.03 -0.01 0.01 0.01 0.02 0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.08 6 6 -0.06 0.02 0.00 0.03 -0.01 -0.01 0.01 -0.02 0.04 7 1 -0.17 -0.08 0.30 0.16 0.17 0.20 -0.07 0.02 0.35 8 1 0.00 0.11 0.00 0.00 -0.22 0.00 0.06 0.00 -0.27 9 1 0.00 -0.11 0.00 0.00 0.22 0.00 0.06 0.00 0.27 10 1 -0.04 -0.16 -0.29 0.01 0.28 -0.22 0.00 0.02 -0.28 11 1 0.17 0.08 0.30 -0.16 -0.17 0.20 -0.07 0.02 -0.35 12 1 0.04 0.16 -0.29 -0.01 -0.28 -0.22 0.00 0.02 0.28 13 1 0.17 -0.08 -0.30 -0.16 0.17 -0.20 -0.07 -0.02 0.35 14 1 -0.04 0.16 0.29 0.01 -0.28 0.22 0.00 -0.02 0.28 15 1 0.04 -0.16 0.29 -0.01 0.28 0.22 0.00 -0.02 -0.28 16 1 -0.17 0.08 -0.30 0.16 -0.17 -0.20 -0.07 -0.02 -0.35 16 17 18 A' A" A" Frequencies -- 989.3185 1012.9900 1020.0788 Red. masses -- 1.0831 1.3884 1.2414 Frc consts -- 0.6246 0.8394 0.7611 IR Inten -- 0.0929 0.2492 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.01 -0.04 0.07 0.00 -0.01 -0.07 2 6 0.00 0.00 0.00 0.04 0.00 -0.05 0.00 -0.01 0.00 3 6 -0.03 -0.02 -0.01 -0.01 0.04 0.07 0.00 -0.01 0.07 4 6 -0.03 -0.02 0.01 0.01 -0.04 0.07 0.00 0.01 0.07 5 6 0.00 0.00 0.00 -0.04 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 -0.02 -0.01 0.01 0.04 0.07 0.00 0.01 -0.07 7 1 -0.16 -0.17 -0.16 -0.03 -0.15 -0.37 -0.03 0.07 0.34 8 1 0.00 0.27 0.00 -0.01 0.00 0.20 0.00 -0.01 0.00 9 1 0.00 0.27 0.00 0.01 0.00 0.20 0.00 0.01 0.00 10 1 0.01 0.27 -0.24 0.01 0.01 -0.25 0.01 -0.01 0.36 11 1 -0.16 -0.17 0.16 0.03 0.15 -0.37 0.03 -0.07 0.34 12 1 0.01 0.27 0.24 -0.01 -0.01 -0.25 -0.01 0.01 0.36 13 1 0.16 -0.17 0.16 -0.03 0.15 -0.37 0.03 0.07 -0.33 14 1 -0.01 0.27 -0.24 -0.01 0.01 -0.25 0.01 0.01 -0.36 15 1 -0.01 0.27 0.24 0.01 -0.01 -0.25 -0.01 -0.01 -0.36 16 1 0.16 -0.17 -0.16 0.03 -0.15 -0.37 -0.03 -0.07 -0.33 19 20 21 A' A" A' Frequencies -- 1037.3646 1040.6945 1079.9906 Red. masses -- 1.4359 1.4131 1.3464 Frc consts -- 0.9104 0.9017 0.9253 IR Inten -- 0.1742 42.6708 0.0337 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 -0.01 -0.03 0.08 0.01 -0.01 -0.08 -0.01 2 6 0.00 0.00 -0.05 0.01 0.00 -0.06 0.05 0.00 -0.03 3 6 -0.02 -0.09 -0.01 -0.03 -0.08 0.01 -0.01 0.08 -0.01 4 6 -0.02 -0.09 0.01 0.03 0.08 0.01 -0.01 0.08 0.01 5 6 0.00 0.00 0.05 -0.01 0.00 -0.06 0.05 0.00 0.03 6 6 -0.02 0.09 0.01 0.03 -0.08 0.01 -0.01 -0.08 0.01 7 1 0.21 0.25 0.11 0.20 0.18 -0.13 -0.10 -0.16 -0.13 8 1 -0.07 0.00 0.34 -0.09 0.00 0.45 -0.03 0.00 0.42 9 1 -0.07 0.00 -0.34 0.09 0.00 0.45 -0.03 0.00 -0.42 10 1 0.00 -0.08 -0.24 0.01 0.07 0.20 -0.03 0.03 -0.31 11 1 0.21 0.25 -0.11 -0.20 -0.18 -0.13 -0.10 -0.16 0.13 12 1 0.00 -0.08 0.24 -0.01 -0.07 0.20 -0.03 0.03 0.31 13 1 0.21 -0.25 0.11 0.20 -0.18 -0.13 -0.10 0.16 -0.13 14 1 0.00 0.08 0.24 -0.01 0.07 0.20 -0.03 -0.03 0.31 15 1 0.00 0.08 -0.24 0.01 -0.07 0.20 -0.03 -0.03 -0.31 16 1 0.21 -0.25 -0.11 -0.20 0.18 -0.13 -0.10 0.16 0.13 22 23 24 A" A' A" Frequencies -- 1081.2507 1284.8288 1286.7044 Red. masses -- 1.3316 1.3792 2.1735 Frc consts -- 0.9172 1.3414 2.1201 IR Inten -- 7.2060 0.8677 0.2279 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.04 -0.05 -0.04 0.01 0.09 0.04 0.03 2 6 -0.01 0.00 0.00 0.00 0.09 0.00 -0.17 0.00 -0.05 3 6 0.00 -0.08 0.04 0.05 -0.04 -0.01 0.09 -0.04 0.03 4 6 0.00 0.08 0.04 0.05 -0.04 0.01 -0.09 0.04 0.03 5 6 0.01 0.00 0.00 0.00 0.09 0.00 0.17 0.00 -0.05 6 6 0.00 -0.08 0.04 -0.05 -0.04 -0.01 -0.09 -0.04 0.03 7 1 0.16 0.18 0.06 -0.06 -0.07 -0.06 0.02 -0.02 -0.12 8 1 0.03 0.00 -0.28 0.00 0.56 0.00 -0.18 0.00 -0.06 9 1 -0.03 0.00 -0.28 0.00 0.56 0.00 0.18 0.00 -0.06 10 1 -0.02 0.09 -0.37 -0.05 -0.21 0.18 -0.07 -0.43 0.04 11 1 -0.16 -0.18 0.06 -0.06 -0.07 0.06 -0.02 0.02 -0.12 12 1 0.02 -0.09 -0.37 -0.05 -0.21 -0.18 0.07 0.43 0.04 13 1 0.16 -0.18 0.06 0.06 -0.07 0.06 0.02 0.02 -0.12 14 1 0.02 0.09 -0.37 0.04 -0.21 0.17 0.07 -0.43 0.04 15 1 -0.02 -0.09 -0.37 0.04 -0.21 -0.17 -0.07 0.43 0.04 16 1 -0.16 0.18 0.06 0.06 -0.07 -0.06 -0.02 -0.02 -0.12 25 26 27 A' A" A' Frequencies -- 1293.9544 1305.2434 1447.6936 Red. masses -- 2.0198 1.2586 1.3209 Frc consts -- 1.9925 1.2633 1.6311 IR Inten -- 0.5675 0.0000 4.0023 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.02 -0.05 -0.04 -0.02 0.03 -0.01 0.01 2 6 -0.17 0.00 -0.04 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.09 -0.03 0.02 0.05 -0.04 0.02 -0.03 -0.01 -0.01 4 6 0.09 -0.03 -0.02 -0.05 0.04 0.02 -0.03 -0.01 0.01 5 6 -0.17 0.00 0.04 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 0.09 0.02 -0.02 0.05 0.04 -0.02 0.03 -0.01 -0.01 7 1 -0.02 -0.04 -0.09 -0.05 -0.03 0.01 -0.27 -0.20 -0.06 8 1 -0.17 0.00 -0.03 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 -0.17 0.00 0.03 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 0.06 0.41 -0.16 0.05 0.19 -0.04 0.03 -0.20 -0.02 11 1 -0.02 -0.04 0.09 0.05 0.03 0.01 -0.27 -0.20 0.06 12 1 0.06 0.41 0.16 -0.05 -0.19 -0.04 0.03 -0.20 0.02 13 1 -0.01 0.04 -0.09 0.05 -0.03 -0.01 0.27 -0.20 0.06 14 1 0.06 -0.42 0.16 0.05 -0.19 0.04 -0.03 -0.20 -0.02 15 1 0.06 -0.42 -0.16 -0.05 0.19 0.04 -0.03 -0.20 0.02 16 1 -0.01 0.04 0.09 -0.05 0.03 -0.01 0.27 -0.20 -0.06 28 29 30 A" A" A' Frequencies -- 1460.1206 1542.4819 1556.7021 Red. masses -- 1.1880 1.3407 1.2924 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3409 5.4725 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.01 0.04 0.07 0.01 -0.04 -0.06 -0.01 2 6 0.00 0.08 0.00 -0.04 0.00 -0.02 0.03 0.00 0.02 3 6 -0.02 0.01 0.01 0.04 -0.07 0.01 -0.04 0.06 -0.01 4 6 0.02 -0.01 0.01 -0.04 0.07 0.01 -0.04 0.06 0.01 5 6 0.00 -0.08 0.00 0.04 0.00 -0.02 0.03 0.00 -0.02 6 6 -0.02 -0.01 -0.01 -0.04 -0.07 0.01 -0.04 -0.06 0.01 7 1 -0.31 -0.19 -0.03 -0.34 -0.16 -0.03 0.33 0.16 0.02 8 1 0.00 -0.24 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 9 1 0.00 0.24 0.00 0.05 0.00 0.00 0.04 0.00 0.00 10 1 -0.03 0.28 0.05 -0.07 0.31 0.05 -0.06 0.31 0.07 11 1 0.31 0.19 -0.03 0.34 0.16 -0.03 0.33 0.16 -0.02 12 1 0.03 -0.28 0.05 0.07 -0.31 0.05 -0.06 0.31 -0.07 13 1 0.31 -0.20 0.03 -0.34 0.16 -0.03 0.33 -0.15 0.02 14 1 -0.03 -0.28 -0.05 0.07 0.31 0.05 -0.06 -0.31 -0.07 15 1 0.03 0.28 -0.05 -0.07 -0.31 0.05 -0.06 -0.31 0.07 16 1 -0.31 0.20 0.03 0.34 -0.16 -0.03 0.33 -0.15 -0.02 31 32 33 A' A" A" Frequencies -- 1575.2064 1639.2763 3135.1764 Red. masses -- 1.8795 3.4712 1.0843 Frc consts -- 2.7477 5.4958 6.2796 IR Inten -- 0.2028 0.0000 8.5562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.01 0.04 0.14 0.02 0.00 0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 0.06 0.00 0.01 3 6 0.03 -0.09 -0.01 -0.04 0.14 -0.02 0.00 -0.01 0.00 4 6 0.03 -0.09 0.01 0.04 -0.14 -0.02 0.00 0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.06 0.00 0.01 6 6 -0.03 -0.09 -0.01 -0.04 -0.14 0.02 0.00 -0.01 0.00 7 1 0.26 0.05 -0.05 -0.20 0.01 0.01 0.06 -0.10 0.02 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 -0.67 0.00 -0.12 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.67 0.00 -0.12 10 1 -0.06 0.33 0.09 -0.09 0.29 0.02 0.03 0.00 0.00 11 1 0.26 0.05 0.05 0.20 -0.01 0.01 -0.06 0.10 0.02 12 1 -0.06 0.33 -0.09 0.09 -0.29 0.02 -0.03 0.00 0.00 13 1 -0.26 0.05 0.05 0.20 0.01 -0.01 0.06 0.10 0.02 14 1 0.06 0.33 0.09 -0.09 -0.29 -0.02 -0.03 0.00 0.00 15 1 0.06 0.33 -0.09 0.09 0.29 -0.02 0.03 0.00 0.00 16 1 -0.26 0.05 -0.05 -0.20 -0.01 -0.01 -0.06 -0.10 0.02 34 35 36 A' A" A" Frequencies -- 3138.3811 3147.9440 3151.9214 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2998 6.1786 6.2134 IR Inten -- 33.3453 0.0000 10.7434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.02 0.03 0.00 0.02 0.03 0.00 2 6 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.01 0.00 -0.02 0.03 0.00 0.02 -0.03 0.00 4 6 0.00 0.01 0.00 0.02 -0.03 0.00 -0.02 0.03 0.00 5 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.03 0.00 7 1 -0.05 0.09 -0.02 0.16 -0.26 0.06 0.15 -0.25 0.06 8 1 0.68 0.00 0.12 0.00 0.00 0.00 0.12 0.00 0.02 9 1 0.68 0.00 -0.12 0.00 0.00 0.00 -0.12 0.00 0.02 10 1 0.01 0.00 0.00 0.39 0.02 0.00 0.39 0.02 -0.01 11 1 -0.05 0.09 0.02 -0.16 0.26 0.06 -0.15 0.25 0.06 12 1 0.01 0.00 0.00 -0.39 -0.02 0.00 -0.39 -0.02 -0.01 13 1 -0.05 -0.09 -0.02 -0.16 -0.26 -0.06 0.15 0.25 0.06 14 1 0.01 0.00 0.00 0.39 -0.02 0.00 -0.39 0.02 -0.01 15 1 0.01 0.00 0.00 -0.39 0.02 0.00 0.39 -0.02 -0.01 16 1 -0.05 -0.09 0.02 0.16 0.26 -0.06 -0.15 -0.25 0.06 37 38 39 A' A' A" Frequencies -- 3157.4105 3163.0431 3226.2770 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1983 6.2462 6.8475 IR Inten -- 31.5454 5.2488 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 0.01 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 -0.01 4 6 -0.02 0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 -0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 0.01 7 1 0.17 -0.29 0.07 -0.17 0.28 -0.06 -0.19 0.34 -0.08 8 1 0.00 0.00 0.00 -0.10 0.00 -0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.10 0.00 0.02 0.00 0.00 0.00 10 1 -0.37 -0.02 0.00 0.36 0.02 -0.01 0.31 0.03 0.00 11 1 0.17 -0.29 -0.07 -0.17 0.28 0.06 0.19 -0.34 -0.08 12 1 -0.37 -0.02 0.00 0.36 0.02 0.01 -0.31 -0.03 0.00 13 1 -0.17 -0.29 -0.07 -0.17 -0.28 -0.07 0.19 0.33 0.08 14 1 0.37 -0.02 0.00 0.36 -0.02 0.01 0.31 -0.02 0.00 15 1 0.37 -0.02 0.00 0.36 -0.02 -0.01 -0.31 0.02 0.00 16 1 -0.17 -0.29 0.07 -0.17 -0.28 0.07 -0.19 -0.33 0.08 40 41 42 A" A' A' Frequencies -- 3227.3735 3237.5816 3241.3578 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8463 6.8849 6.8978 IR Inten -- 1.2080 14.5875 48.4607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.04 0.02 -0.01 0.04 -0.02 0.01 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 6 -0.04 -0.03 -0.01 0.04 0.02 0.01 0.04 0.02 0.01 4 6 0.04 0.03 -0.01 0.04 0.02 -0.01 0.04 0.02 -0.01 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.04 -0.03 -0.01 -0.04 0.02 0.01 0.04 -0.02 -0.01 7 1 0.18 -0.33 0.07 0.17 -0.31 0.07 -0.17 0.30 -0.07 8 1 0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 -0.02 9 1 -0.11 0.00 0.02 0.00 0.00 0.00 -0.10 0.00 0.02 10 1 -0.31 -0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 11 1 -0.18 0.33 0.07 0.17 -0.31 -0.07 -0.17 0.30 0.07 12 1 0.31 0.03 0.00 0.34 0.03 0.00 -0.34 -0.03 0.00 13 1 0.18 0.33 0.08 -0.17 -0.31 -0.07 -0.17 -0.30 -0.07 14 1 0.31 -0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 15 1 -0.31 0.03 0.00 -0.34 0.03 0.00 -0.34 0.03 0.00 16 1 -0.18 -0.33 0.08 -0.17 -0.31 0.07 -0.17 -0.30 0.07 ------------------- - 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 -- 406.26354 506.00306 791.49671 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21320 0.17117 0.10943 Rotational constants (GHZ): 4.44229 3.56666 2.28016 1 imaginary frequencies ignored. Zero-point vibrational energy 369541.3 (Joules/Mol) 88.32250 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.93 376.38 488.13 553.66 577.74 (Kelvin) 581.09 628.82 1075.22 1106.86 1126.60 1196.47 1244.22 1382.11 1412.64 1423.41 1457.46 1467.66 1492.53 1497.33 1553.86 1555.68 1848.58 1851.28 1861.71 1877.95 2082.91 2100.79 2219.28 2239.74 2266.37 2358.55 4510.81 4515.42 4529.18 4534.91 4542.80 4550.91 4641.89 4643.46 4658.15 4663.59 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= 0.111340 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396007 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431753 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.521 77.221 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.559 11.502 Vibration 1 0.613 1.918 2.867 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.503 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.949 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.612587D-51 -51.212833 -117.921905 Total V=0 0.337235D+14 13.527933 31.149216 Vib (Bot) 0.145151D-63 -63.838181 -146.992845 Vib (Bot) 1 0.150263D+01 0.176852 0.407217 Vib (Bot) 2 0.741909D+00 -0.129650 -0.298529 Vib (Bot) 3 0.547565D+00 -0.261565 -0.602275 Vib (Bot) 4 0.468263D+00 -0.329510 -0.758725 Vib (Bot) 5 0.443368D+00 -0.353235 -0.813355 Vib (Bot) 6 0.440059D+00 -0.356489 -0.820847 Vib (Bot) 7 0.396462D+00 -0.401798 -0.925174 Vib (V=0) 0.799068D+01 0.902584 2.078276 Vib (V=0) 1 0.208363D+01 0.318821 0.734113 Vib (V=0) 2 0.139467D+01 0.144470 0.332656 Vib (V=0) 3 0.124150D+01 0.093948 0.216323 Vib (V=0) 4 0.118503D+01 0.073730 0.169771 Vib (V=0) 5 0.116826D+01 0.067541 0.155518 Vib (V=0) 6 0.116607D+01 0.066725 0.153641 Vib (V=0) 7 0.113811D+01 0.056184 0.129368 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144395D+06 5.159551 11.880306 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002753 0.000002972 -0.000020468 2 6 -0.000003603 0.000000752 -0.000021855 3 6 0.000010845 0.000005915 0.000033421 4 6 0.000010845 0.000005915 -0.000033421 5 6 -0.000003603 0.000000752 0.000021855 6 6 -0.000002753 0.000002972 0.000020468 7 1 -0.000001813 0.000005212 0.000002599 8 1 -0.000005446 -0.000002699 0.000008513 9 1 -0.000005446 -0.000002699 -0.000008513 10 1 0.000005566 -0.000002241 0.000003414 11 1 -0.000001813 0.000005212 -0.000002599 12 1 0.000005566 -0.000002241 -0.000003414 13 1 -0.000008370 -0.000005775 -0.000015769 14 1 0.000005575 -0.000004136 -0.000003901 15 1 0.000005575 -0.000004136 0.000003901 16 1 -0.000008370 -0.000005775 0.000015769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033421 RMS 0.000010813 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020933 RMS 0.000004685 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 --- -0.03654 0.00233 0.00720 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02473 0.02989 0.03104 Eigenvalues --- 0.03792 0.03888 0.04162 0.04843 0.05282 Eigenvalues --- 0.05329 0.05484 0.05492 0.05598 0.05861 Eigenvalues --- 0.06504 0.06971 0.07566 0.10573 0.10823 Eigenvalues --- 0.12096 0.13132 0.17792 0.34710 0.34953 Eigenvalues --- 0.35543 0.35679 0.35877 0.36082 0.36103 Eigenvalues --- 0.36145 0.36169 0.36389 0.37922 0.43335 Eigenvalues --- 0.43576 0.51526 Eigenvectors required to have negative eigenvalues: R2 R7 D6 D41 D21 1 -0.57611 0.57596 -0.11800 0.11800 -0.11788 D34 D5 D38 D18 D33 1 0.11788 -0.11571 0.11571 -0.11564 0.11564 Angle between quadratic step and forces= 65.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013097 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 8.16D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00001 0.00000 -0.00006 -0.00006 2.63281 R2 4.16995 -0.00002 0.00000 0.00028 0.00028 4.17022 R3 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 R4 2.05383 0.00001 0.00000 0.00001 0.00001 2.05384 R5 2.63276 0.00000 0.00000 0.00006 0.00006 2.63281 R6 2.06191 0.00001 0.00000 0.00002 0.00002 2.06192 R7 4.17056 0.00000 0.00000 -0.00034 -0.00034 4.17022 R8 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 R9 2.05382 0.00001 0.00000 0.00001 0.00001 2.05384 R10 2.63276 0.00000 0.00000 0.00006 0.00006 2.63281 R11 2.05382 0.00001 0.00000 0.00001 0.00001 2.05384 R12 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 R13 2.63287 0.00001 0.00000 -0.00006 -0.00006 2.63281 R14 2.06191 0.00001 0.00000 0.00002 0.00002 2.06192 R15 2.05383 0.00001 0.00000 0.00001 0.00001 2.05384 R16 2.05408 0.00001 0.00000 0.00001 0.00001 2.05409 A1 1.80640 0.00000 0.00000 -0.00008 -0.00008 1.80632 A2 2.08953 0.00000 0.00000 0.00006 0.00006 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77938 0.00000 0.00000 0.00004 0.00004 1.77942 A5 1.57980 0.00000 0.00000 -0.00016 -0.00016 1.57963 A6 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 A7 2.13400 0.00000 0.00000 0.00002 0.00002 2.13401 A8 2.04454 0.00000 0.00000 0.00005 0.00005 2.04459 A9 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04459 A10 1.80629 0.00000 0.00000 0.00003 0.00003 1.80632 A11 2.08960 0.00000 0.00000 -0.00001 -0.00001 2.08959 A12 2.07581 0.00000 0.00000 0.00007 0.00007 2.07589 A13 1.77970 -0.00001 0.00000 -0.00028 -0.00028 1.77942 A14 1.57954 0.00000 0.00000 0.00010 0.00010 1.57963 A15 1.99710 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80629 0.00000 0.00000 0.00003 0.00003 1.80632 A17 1.57954 0.00000 0.00000 0.00010 0.00010 1.57963 A18 1.77970 -0.00001 0.00000 -0.00028 -0.00028 1.77942 A19 2.07581 0.00000 0.00000 0.00007 0.00007 2.07589 A20 2.08960 0.00000 0.00000 -0.00001 -0.00001 2.08959 A21 1.99710 0.00000 0.00000 0.00002 0.00002 1.99713 A22 2.13400 0.00000 0.00000 0.00002 0.00002 2.13401 A23 2.04461 0.00000 0.00000 -0.00001 -0.00001 2.04459 A24 2.04454 0.00000 0.00000 0.00005 0.00005 2.04459 A25 1.80640 0.00000 0.00000 -0.00008 -0.00008 1.80632 A26 1.57980 0.00000 0.00000 -0.00016 -0.00016 1.57963 A27 1.77938 0.00000 0.00000 0.00004 0.00004 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08953 0.00000 0.00000 0.00006 0.00006 2.08959 A30 1.99708 0.00000 0.00000 0.00004 0.00004 1.99713 D1 1.12035 0.00000 0.00000 0.00003 0.00003 1.12038 D2 -1.64522 0.00000 0.00000 -0.00013 -0.00013 -1.64535 D3 3.08340 0.00000 0.00000 0.00004 0.00004 3.08345 D4 0.31783 0.00000 0.00000 -0.00011 -0.00011 0.31772 D5 -0.59426 0.00000 0.00000 0.00027 0.00027 -0.59399 D6 2.92335 0.00000 0.00000 0.00012 0.00012 2.92347 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.09418 0.00000 0.00000 0.00005 0.00005 -2.09413 D9 2.17972 0.00000 0.00000 0.00004 0.00004 2.17976 D10 -2.17972 0.00000 0.00000 -0.00004 -0.00004 -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 2.09418 0.00000 0.00000 -0.00005 -0.00005 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 -1.12030 0.00000 0.00000 -0.00008 -0.00008 -1.12038 D17 -3.08370 0.00001 0.00000 0.00026 0.00026 -3.08345 D18 0.59391 0.00000 0.00000 0.00008 0.00008 0.59399 D19 1.64526 0.00000 0.00000 0.00009 0.00009 1.64535 D20 -0.31814 0.00001 0.00000 0.00042 0.00042 -0.31772 D21 -2.92371 0.00000 0.00000 0.00024 0.00024 -2.92347 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 2.09402 0.00000 0.00000 0.00011 0.00011 2.09413 D24 -2.17988 0.00000 0.00000 0.00012 0.00012 -2.17976 D25 2.17988 0.00000 0.00000 -0.00012 -0.00012 2.17976 D26 -2.00928 0.00000 0.00000 -0.00002 -0.00002 -2.00930 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 -2.09402 0.00000 0.00000 -0.00011 -0.00011 -2.09413 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 2.00928 0.00000 0.00000 0.00002 0.00002 2.00930 D31 1.12030 0.00000 0.00000 0.00008 0.00008 1.12038 D32 -1.64526 0.00000 0.00000 -0.00009 -0.00009 -1.64535 D33 -0.59391 0.00000 0.00000 -0.00008 -0.00008 -0.59399 D34 2.92371 0.00000 0.00000 -0.00024 -0.00024 2.92347 D35 3.08370 -0.00001 0.00000 -0.00026 -0.00026 3.08345 D36 0.31814 -0.00001 0.00000 -0.00042 -0.00042 0.31772 D37 -1.12035 0.00000 0.00000 -0.00003 -0.00003 -1.12038 D38 0.59426 0.00000 0.00000 -0.00027 -0.00027 0.59399 D39 -3.08340 0.00000 0.00000 -0.00004 -0.00004 -3.08345 D40 1.64522 0.00000 0.00000 0.00013 0.00013 1.64535 D41 -2.92335 0.00000 0.00000 -0.00012 -0.00012 -2.92347 D42 -0.31783 0.00000 0.00000 0.00011 0.00011 -0.31772 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000727 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-1.075474D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -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) 1.0868 -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) 2.207 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0868 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0868 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3933 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0868 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4992 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7215 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9393 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9512 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5158 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.4245 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2691 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1437 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1474 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4929 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7254 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9354 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9695 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5007 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.4255 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4929 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5007 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9695 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9354 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7254 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.4255 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2691 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1474 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1437 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4992 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5158 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9512 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9393 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7215 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.4245 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1914 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2643 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6659 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2101 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0484 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.4959 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9876 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8885 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8885 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1239 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9876 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1239 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1883 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6831 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0286 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.2667 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2281 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5163 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9784 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8982 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8982 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1234 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9784 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1234 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1883 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2667 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0286 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5163 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6831 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2281 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1914 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0484 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6659 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2643 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.4959 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 28 08:06:02 2016.