Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3988. 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 19-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\CB Ts Berny(1).ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-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 0.39017 -1.14486 0.25286 H 1.45009 -1.32425 0.28932 C -0.24248 -1.29407 -0.95426 H 0.30233 -1.5801 -1.83235 H -1.29872 -1.12989 -1.05836 C -0.24071 -0.80096 1.4205 H -1.29685 -0.6086 1.45213 H 0.30543 -0.71393 2.33909 C -0.39017 1.14486 -0.25286 H -1.45009 1.32425 -0.28932 C 0.24248 1.29407 0.95426 H -0.30233 1.5801 1.83235 H 1.29872 1.12989 1.05836 C 0.24071 0.80096 -1.4205 H 1.29685 0.6086 -1.45213 H -0.30543 0.71393 -2.33909 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.371 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.371 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.2 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.371 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.371 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8017 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8017 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3898 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.0386 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.5023 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 88.9462 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 88.2173 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 92.8594 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.5023 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.0386 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 87.5536 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 92.9611 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 89.5641 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.8017 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.8017 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 124.3898 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 88.9462 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 88.2173 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 92.8594 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 121.0386 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 121.5023 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 87.5536 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 92.9611 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 89.5641 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 121.5023 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 121.0386 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0035 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.9957 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -87.2877 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -179.0278 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.9801 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 93.6881 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 179.9957 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 0.0035 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 88.0209 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -0.9801 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 179.0278 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -92.9549 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -55.5131 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 65.9197 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -176.6059 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -176.6125 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -55.1797 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 62.2947 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 65.9772 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -172.59 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -55.1156 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 55.5131 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 176.6125 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -65.9772 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -65.9197 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 55.1797 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 172.59 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 176.6059 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -62.2947 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 55.1156 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 87.2877 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 0.0035 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 179.9957 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -93.6881 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 179.0278 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -0.9801 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -88.0209 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -179.9957 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -0.0035 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 92.9549 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 0.9801 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -179.0278 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.390168 -1.144863 0.252862 2 1 0 1.450091 -1.324246 0.289321 3 6 0 -0.242478 -1.294067 -0.954261 4 1 0 0.302328 -1.580104 -1.832347 5 1 0 -1.298720 -1.129887 -1.058362 6 6 0 -0.240713 -0.800963 1.420496 7 1 0 -1.296854 -0.608598 1.452133 8 1 0 0.305429 -0.713930 2.339094 9 6 0 -0.390168 1.144863 -0.252862 10 1 0 -1.450091 1.324246 -0.289321 11 6 0 0.242478 1.294067 0.954261 12 1 0 -0.302328 1.580104 1.832347 13 1 0 1.298720 1.129887 1.058362 14 6 0 0.240713 0.800963 -1.420496 15 1 0 1.296854 0.608598 -1.452133 16 1 0 -0.305429 0.713930 -2.339094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075613 0.000000 3 C 1.371002 2.100523 0.000000 4 H 2.131959 2.425758 1.072225 0.000000 5 H 2.138194 3.067570 1.073983 1.834422 0.000000 6 C 1.371002 2.100523 2.425412 3.388649 2.715199 7 H 2.138194 3.067570 2.715199 3.780082 2.564046 8 H 2.131959 2.425758 3.388649 4.260421 3.780082 9 C 2.471342 3.126822 2.542076 3.224868 2.578524 10 H 3.126822 3.969936 2.959060 3.726547 2.576258 11 C 2.542076 2.959060 3.252087 4.003701 3.507348 12 H 3.224868 3.726547 4.003701 4.876732 4.085713 13 H 2.578524 2.576258 3.507348 4.085713 4.041508 14 C 2.570740 2.983720 2.200000 2.417209 2.495832 15 H 2.608393 2.606152 2.497509 2.433939 3.148712 16 H 3.264537 3.760928 2.440036 2.426675 2.454906 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072225 1.834422 0.000000 9 C 2.570740 2.608393 3.264537 0.000000 10 H 2.983720 2.606152 3.760928 1.075613 0.000000 11 C 2.200000 2.497509 2.440036 1.371002 2.100523 12 H 2.417209 2.433939 2.426675 2.131959 2.425758 13 H 2.495832 3.148712 2.454906 2.138194 3.067570 14 C 3.296843 3.550066 4.053838 1.371002 2.100523 15 H 3.550066 4.079662 4.135868 2.138194 3.067570 16 H 4.053838 4.135868 4.929236 2.131959 2.425758 11 12 13 14 15 11 C 0.000000 12 H 1.072225 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.425412 3.388649 2.715199 0.000000 15 H 2.715199 3.780082 2.564046 1.073983 0.000000 16 H 3.388649 4.260421 3.780082 1.072225 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.390168 -1.144863 0.252862 2 1 0 1.450091 -1.324246 0.289321 3 6 0 -0.242478 -1.294067 -0.954261 4 1 0 0.302328 -1.580104 -1.832347 5 1 0 -1.298720 -1.129887 -1.058362 6 6 0 -0.240713 -0.800963 1.420496 7 1 0 -1.296854 -0.608598 1.452133 8 1 0 0.305429 -0.713930 2.339094 9 6 0 -0.390168 1.144863 -0.252862 10 1 0 -1.450091 1.324246 -0.289321 11 6 0 0.242478 1.294067 0.954261 12 1 0 -0.302328 1.580104 1.832347 13 1 0 1.298720 1.129887 1.058362 14 6 0 0.240713 0.800963 -1.420496 15 1 0 1.296854 0.608598 -1.452133 16 1 0 -0.305429 0.713930 -2.339094 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4708285 4.2499401 2.5751143 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.9720820230 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.04D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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 (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.562145581 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0006 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 8.09D-02 1.37D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.40D-03 1.92D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 8.83D-05 1.85D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 8.66D-07 1.95D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.01D-08 2.33D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 9.55D-11 2.03D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 8.15D-13 2.02D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 4.83D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 172 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 (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.16912 -11.16874 -11.16654 -11.16644 -11.14903 Alpha occ. eigenvalues -- -11.14850 -1.11031 -1.03174 -0.95615 -0.87338 Alpha occ. eigenvalues -- -0.75935 -0.75919 -0.65522 -0.63951 -0.61811 Alpha occ. eigenvalues -- -0.58680 -0.54127 -0.51605 -0.50280 -0.49822 Alpha occ. eigenvalues -- -0.49679 -0.28538 -0.28060 Alpha virt. eigenvalues -- 0.13628 0.20047 0.26720 0.27310 0.27765 Alpha virt. eigenvalues -- 0.29704 0.33229 0.33716 0.37290 0.37525 Alpha virt. eigenvalues -- 0.38579 0.38622 0.43413 0.53310 0.56000 Alpha virt. eigenvalues -- 0.57845 0.62459 0.88962 0.89293 0.91427 Alpha virt. eigenvalues -- 0.94189 0.95155 1.01047 1.05706 1.05846 Alpha virt. eigenvalues -- 1.07006 1.09253 1.13419 1.13980 1.18495 Alpha virt. eigenvalues -- 1.22847 1.30615 1.31448 1.32943 1.34652 Alpha virt. eigenvalues -- 1.35317 1.37594 1.41933 1.42232 1.43619 Alpha virt. eigenvalues -- 1.48526 1.56468 1.59633 1.66405 1.74059 Alpha virt. eigenvalues -- 1.82491 1.83970 2.13420 2.24188 2.26273 Alpha virt. eigenvalues -- 2.74053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.397480 0.406749 0.464691 -0.048633 -0.052724 0.463264 2 H 0.406749 0.451115 -0.038766 -0.001646 0.001926 -0.039026 3 C 0.464691 -0.038766 5.368760 0.394734 0.401100 -0.100256 4 H -0.048633 -0.001646 0.394734 0.453532 -0.020023 0.002648 5 H -0.052724 0.001926 0.401100 -0.020023 0.461128 0.001855 6 C 0.463264 -0.039026 -0.100256 0.002648 0.001855 5.360193 7 H -0.052487 0.001921 0.001883 0.000009 0.001456 0.400437 8 H -0.048649 -0.001635 0.002646 -0.000050 0.000010 0.394240 9 C -0.136998 0.001067 -0.070250 0.000628 -0.003237 -0.065163 10 H 0.001067 0.000008 0.000484 0.000009 0.000634 0.000501 11 C -0.070250 0.000484 -0.018371 0.000092 0.000538 0.040905 12 H 0.000628 0.000009 0.000092 0.000000 -0.000003 -0.006754 13 H -0.003237 0.000634 0.000538 -0.000003 0.000007 -0.012012 14 C -0.065163 0.000501 0.040905 -0.006754 -0.012012 -0.015618 15 H -0.002764 0.000649 -0.011723 -0.000463 0.000712 0.000451 16 H 0.000767 0.000007 -0.006319 -0.001066 -0.000373 0.000059 7 8 9 10 11 12 1 C -0.052487 -0.048649 -0.136998 0.001067 -0.070250 0.000628 2 H 0.001921 -0.001635 0.001067 0.000008 0.000484 0.000009 3 C 0.001883 0.002646 -0.070250 0.000484 -0.018371 0.000092 4 H 0.000009 -0.000050 0.000628 0.000009 0.000092 0.000000 5 H 0.001456 0.000010 -0.003237 0.000634 0.000538 -0.000003 6 C 0.400437 0.394240 -0.065163 0.000501 0.040905 -0.006754 7 H 0.459798 -0.020080 -0.002764 0.000649 -0.011723 -0.000463 8 H -0.020080 0.453025 0.000767 0.000007 -0.006319 -0.001066 9 C -0.002764 0.000767 5.397480 0.406749 0.464691 -0.048633 10 H 0.000649 0.000007 0.406749 0.451115 -0.038766 -0.001646 11 C -0.011723 -0.006319 0.464691 -0.038766 5.368760 0.394734 12 H -0.000463 -0.001066 -0.048633 -0.001646 0.394734 0.453532 13 H 0.000712 -0.000373 -0.052724 0.001926 0.401100 -0.020023 14 C 0.000451 0.000059 0.463264 -0.039026 -0.100256 0.002648 15 H 0.000007 -0.000002 -0.052487 0.001921 0.001883 0.000009 16 H -0.000002 0.000000 -0.048649 -0.001635 0.002646 -0.000050 13 14 15 16 1 C -0.003237 -0.065163 -0.002764 0.000767 2 H 0.000634 0.000501 0.000649 0.000007 3 C 0.000538 0.040905 -0.011723 -0.006319 4 H -0.000003 -0.006754 -0.000463 -0.001066 5 H 0.000007 -0.012012 0.000712 -0.000373 6 C -0.012012 -0.015618 0.000451 0.000059 7 H 0.000712 0.000451 0.000007 -0.000002 8 H -0.000373 0.000059 -0.000002 0.000000 9 C -0.052724 0.463264 -0.052487 -0.048649 10 H 0.001926 -0.039026 0.001921 -0.001635 11 C 0.401100 -0.100256 0.001883 0.002646 12 H -0.020023 0.002648 0.000009 -0.000050 13 H 0.461128 0.001855 0.001456 0.000010 14 C 0.001855 5.360193 0.400437 0.394240 15 H 0.001456 0.400437 0.459798 -0.020080 16 H 0.000010 0.394240 -0.020080 0.453025 Mulliken charges: 1 1 C -0.253741 2 H 0.216001 3 C -0.430148 4 H 0.226988 5 H 0.219006 6 C -0.425723 7 H 0.220196 8 H 0.227421 9 C -0.253741 10 H 0.216001 11 C -0.430148 12 H 0.226988 13 H 0.219006 14 C -0.425723 15 H 0.220196 16 H 0.227421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037740 3 C 0.015845 6 C 0.021894 9 C -0.037740 11 C 0.015845 14 C 0.021894 APT charges: 1 1 C -0.475459 2 H 0.447564 3 C -0.850639 4 H 0.498238 5 H 0.360843 6 C -0.847045 7 H 0.362703 8 H 0.503796 9 C -0.475459 10 H 0.447564 11 C -0.850639 12 H 0.498238 13 H 0.360843 14 C -0.847045 15 H 0.362703 16 H 0.503796 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.027895 3 C 0.008442 6 C 0.019453 9 C -0.027895 11 C 0.008442 14 C 0.019453 Electronic spatial extent (au): = 556.0299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8635 YY= -46.9113 ZZ= -35.5620 XY= -1.1844 XZ= 0.2065 YZ= 2.3246 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5821 YY= -7.4657 ZZ= 3.8836 XY= -1.1844 XZ= 0.2065 YZ= 2.3246 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.2134 YYYY= -382.9289 ZZZZ= -309.2792 XXXY= -2.3350 XXXZ= 0.3889 YYYX= -5.9190 YYYZ= 10.3426 ZZZX= 2.6903 ZZZY= 9.0160 XXYY= -71.5487 XXZZ= -68.7897 YYZZ= -114.8811 XXYZ= 1.1757 YYXZ= -0.6506 ZZXY= -4.0929 N-N= 2.339720820230D+02 E-N=-1.006333736893D+03 KE= 2.314237381323D+02 Symmetry AG KE= 1.142431812992D+02 Symmetry AU KE= 1.171805568331D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.026 3.844 63.326 -0.935 2.863 79.398 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 -0.004952757 -0.091352338 0.018325345 2 1 0.000365829 0.000863088 -0.000144252 3 6 0.017354642 0.028977307 -0.002620888 4 1 -0.002836499 -0.010717487 0.001995696 5 1 0.000200968 -0.011624393 0.001604958 6 6 0.017233590 0.028747633 -0.011467348 7 1 0.000129729 -0.011153557 0.002999426 8 1 -0.002687947 -0.009705904 0.002268517 9 6 0.004952757 0.091352338 -0.018325345 10 1 -0.000365829 -0.000863088 0.000144252 11 6 -0.017354642 -0.028977307 0.002620888 12 1 0.002836499 0.010717487 -0.001995696 13 1 -0.000200968 0.011624393 -0.001604958 14 6 -0.017233590 -0.028747633 0.011467348 15 1 -0.000129729 0.011153557 -0.002999426 16 1 0.002687947 0.009705904 -0.002268517 ------------------------------------------------------------------- Cartesian Forces: Max 0.091352338 RMS 0.021997902 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034819690 RMS 0.009666265 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 --- -0.06753 0.00689 0.01091 0.01583 0.01627 Eigenvalues --- 0.01819 0.02449 0.03491 0.03747 0.03943 Eigenvalues --- 0.04206 0.04361 0.05559 0.05803 0.05907 Eigenvalues --- 0.06297 0.06535 0.06569 0.07088 0.07246 Eigenvalues --- 0.07257 0.07907 0.13096 0.14573 0.15082 Eigenvalues --- 0.15415 0.16294 0.18736 0.38542 0.38986 Eigenvalues --- 0.39066 0.39594 0.39711 0.39809 0.39855 Eigenvalues --- 0.40291 0.40337 0.40515 0.40522 0.49755 Eigenvalues --- 0.53284 0.59113 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D4 D32 1 -0.54555 0.54555 0.16045 0.16045 0.15630 D1 D39 D8 D42 D11 1 0.15630 0.15180 0.15180 0.14723 0.14723 RFO step: Lambda0=0.000000000D+00 Lambda=-5.10967134D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07349285 RMS(Int)= 0.00430604 Iteration 2 RMS(Cart)= 0.00313851 RMS(Int)= 0.00293736 Iteration 3 RMS(Cart)= 0.00001224 RMS(Int)= 0.00293735 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00293735 ClnCor: largest displacement from symmetrization is 4.58D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03261 0.00021 0.00000 -0.00069 -0.00069 2.03192 R2 2.59082 -0.00108 0.00000 0.00557 0.00557 2.59639 R3 2.59082 -0.00034 0.00000 0.00687 0.00687 2.59769 R4 2.02621 -0.00022 0.00000 0.00104 0.00104 2.02725 R5 2.02953 -0.00213 0.00000 -0.00543 -0.00543 2.02410 R6 4.15740 0.03482 0.00000 0.03192 0.03192 4.18932 R7 2.02953 -0.00204 0.00000 -0.00548 -0.00548 2.02405 R8 2.02621 -0.00021 0.00000 0.00100 0.00100 2.02721 R9 4.15740 0.03482 0.00000 0.03192 0.03192 4.18932 R10 2.03261 0.00021 0.00000 -0.00069 -0.00069 2.03192 R11 2.59082 -0.00108 0.00000 0.00557 0.00557 2.59639 R12 2.59082 -0.00034 0.00000 0.00687 0.00687 2.59769 R13 2.02621 -0.00022 0.00000 0.00104 0.00104 2.02725 R14 2.02953 -0.00213 0.00000 -0.00543 -0.00543 2.02410 R15 2.02953 -0.00204 0.00000 -0.00548 -0.00548 2.02405 R16 2.02621 -0.00021 0.00000 0.00100 0.00100 2.02721 A1 2.05603 0.00157 0.00000 0.01470 0.01515 2.07117 A2 2.05603 0.00152 0.00000 0.01334 0.01378 2.06981 A3 2.17101 -0.00288 0.00000 -0.02628 -0.03372 2.13730 A4 2.11252 -0.00115 0.00000 -0.00379 -0.01194 2.10058 A5 2.12062 0.00200 0.00000 0.00576 0.00114 2.12176 A6 1.55240 0.00945 0.00000 0.07795 0.08049 1.63289 A7 2.05005 -0.00085 0.00000 -0.00195 -0.00522 2.04483 A8 1.53968 0.01195 0.00000 0.09782 0.09681 1.63649 A9 1.62070 -0.00682 0.00000 -0.01045 -0.01110 1.60960 A10 2.12062 0.00187 0.00000 0.00602 0.00119 2.12180 A11 2.11252 -0.00112 0.00000 -0.00466 -0.01284 2.09968 A12 1.52810 0.01318 0.00000 0.09419 0.09652 1.62462 A13 2.05005 -0.00075 0.00000 -0.00133 -0.00424 2.04581 A14 1.62248 -0.00711 0.00000 -0.01214 -0.01269 1.60978 A15 1.56319 0.00882 0.00000 0.08199 0.08111 1.64430 A16 2.05603 0.00157 0.00000 0.01470 0.01515 2.07117 A17 2.05603 0.00152 0.00000 0.01334 0.01378 2.06981 A18 2.17101 -0.00288 0.00000 -0.02628 -0.03372 2.13730 A19 1.55240 0.00945 0.00000 0.07795 0.08049 1.63289 A20 1.53968 0.01195 0.00000 0.09782 0.09681 1.63649 A21 1.62070 -0.00682 0.00000 -0.01045 -0.01110 1.60960 A22 2.11252 -0.00115 0.00000 -0.00379 -0.01194 2.10058 A23 2.12062 0.00200 0.00000 0.00576 0.00114 2.12176 A24 2.05005 -0.00085 0.00000 -0.00195 -0.00522 2.04483 A25 1.52810 0.01318 0.00000 0.09419 0.09652 1.62462 A26 1.62248 -0.00711 0.00000 -0.01214 -0.01269 1.60978 A27 1.56319 0.00882 0.00000 0.08199 0.08111 1.64430 A28 2.12062 0.00187 0.00000 0.00602 0.00119 2.12180 A29 2.11252 -0.00112 0.00000 -0.00466 -0.01284 2.09968 A30 2.05005 -0.00075 0.00000 -0.00133 -0.00424 2.04581 D1 -0.00006 0.01227 0.00000 0.11762 0.11718 0.11712 D2 -3.14152 -0.00525 0.00000 -0.07942 -0.07976 3.06191 D3 -1.52346 -0.00744 0.00000 -0.04385 -0.04309 -1.56655 D4 -3.12462 -0.00295 0.00000 -0.00802 -0.00770 -3.13233 D5 0.01711 -0.02047 0.00000 -0.20506 -0.20464 -0.18754 D6 1.63517 -0.02266 0.00000 -0.16950 -0.16798 1.46719 D7 3.14152 0.00522 0.00000 0.07907 0.07943 -3.06224 D8 0.00006 -0.01280 0.00000 -0.11716 -0.11664 -0.11658 D9 1.53625 0.00553 0.00000 0.03582 0.03489 1.57115 D10 -0.01711 0.02044 0.00000 0.20473 0.20424 0.18713 D11 3.12462 0.00242 0.00000 0.00849 0.00817 3.13279 D12 -1.62237 0.02076 0.00000 0.16147 0.15970 -1.46267 D13 -0.96889 -0.00417 0.00000 -0.03623 -0.02928 -0.99816 D14 1.15052 -0.00171 0.00000 -0.02673 -0.02305 1.12747 D15 -3.08235 -0.00212 0.00000 -0.02383 -0.02253 -3.10489 D16 -3.08247 -0.00210 0.00000 -0.02479 -0.02343 -3.10590 D17 -0.96307 0.00036 0.00000 -0.01529 -0.01720 -0.98027 D18 1.08725 -0.00004 0.00000 -0.01239 -0.01669 1.07056 D19 1.15152 -0.00178 0.00000 -0.02686 -0.02343 1.12808 D20 -3.01226 0.00067 0.00000 -0.01736 -0.01721 -3.02947 D21 -0.96195 0.00027 0.00000 -0.01446 -0.01669 -0.97864 D22 0.96889 0.00417 0.00000 0.03623 0.02928 0.99816 D23 3.08247 0.00210 0.00000 0.02479 0.02343 3.10590 D24 -1.15152 0.00178 0.00000 0.02686 0.02343 -1.12808 D25 -1.15052 0.00171 0.00000 0.02673 0.02305 -1.12747 D26 0.96307 -0.00036 0.00000 0.01529 0.01720 0.98027 D27 3.01226 -0.00067 0.00000 0.01736 0.01721 3.02947 D28 3.08235 0.00212 0.00000 0.02383 0.02253 3.10489 D29 -1.08725 0.00004 0.00000 0.01239 0.01669 -1.07056 D30 0.96195 -0.00027 0.00000 0.01446 0.01669 0.97864 D31 1.52346 0.00744 0.00000 0.04385 0.04309 1.56655 D32 0.00006 -0.01227 0.00000 -0.11762 -0.11718 -0.11712 D33 3.14152 0.00525 0.00000 0.07942 0.07976 -3.06191 D34 -1.63517 0.02266 0.00000 0.16950 0.16798 -1.46719 D35 3.12462 0.00295 0.00000 0.00802 0.00770 3.13233 D36 -0.01711 0.02047 0.00000 0.20506 0.20464 0.18754 D37 -1.53625 -0.00553 0.00000 -0.03582 -0.03489 -1.57115 D38 -3.14152 -0.00522 0.00000 -0.07907 -0.07943 3.06224 D39 -0.00006 0.01280 0.00000 0.11716 0.11664 0.11658 D40 1.62237 -0.02076 0.00000 -0.16147 -0.15970 1.46267 D41 0.01711 -0.02044 0.00000 -0.20473 -0.20424 -0.18713 D42 -3.12462 -0.00242 0.00000 -0.00849 -0.00817 -3.13279 Item Value Threshold Converged? Maximum Force 0.034820 0.000450 NO RMS Force 0.009666 0.000300 NO Maximum Displacement 0.303144 0.001800 NO RMS Displacement 0.074078 0.001200 NO Predicted change in Energy=-3.675796D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422912 -1.261033 0.271299 2 1 0 1.473593 -1.484663 0.318316 3 6 0 -0.208262 -1.313488 -0.947967 4 1 0 0.312693 -1.675737 -1.812970 5 1 0 -1.265901 -1.170393 -1.038488 6 6 0 -0.206282 -0.814908 1.409158 7 1 0 -1.263724 -0.646639 1.435906 8 1 0 0.317338 -0.796110 2.345251 9 6 0 -0.422912 1.261033 -0.271299 10 1 0 -1.473593 1.484663 -0.318316 11 6 0 0.208262 1.313488 0.947967 12 1 0 -0.312693 1.675737 1.812970 13 1 0 1.265901 1.170393 1.038488 14 6 0 0.206282 0.814908 -1.409158 15 1 0 1.263724 0.646639 -1.435906 16 1 0 -0.317338 0.796110 -2.345251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075246 0.000000 3 C 1.373951 2.112206 0.000000 4 H 2.127981 2.434457 1.072776 0.000000 5 H 2.139122 3.073192 1.071107 1.829523 0.000000 6 C 1.374640 2.111986 2.409279 3.375273 2.690749 7 H 2.139750 3.073141 2.691011 3.754908 2.529219 8 H 2.128045 2.433001 3.374792 4.250243 3.754520 9 C 2.714894 3.388691 2.670602 3.397423 2.685338 10 H 3.388691 4.231797 3.134832 3.925931 2.758823 11 C 2.670602 3.134832 3.266353 4.070521 3.505541 12 H 3.397423 3.925931 4.070521 4.977039 4.140032 13 H 2.685338 2.758823 3.505541 4.140032 4.025310 14 C 2.679626 3.142971 2.216892 2.525410 2.499227 15 H 2.694574 2.768355 2.499384 2.537728 3.139832 16 H 3.409713 3.937506 2.532726 2.605818 2.544511 6 7 8 9 10 6 C 0.000000 7 H 1.071081 0.000000 8 H 1.072755 1.830030 0.000000 9 C 2.679626 2.694574 3.409713 0.000000 10 H 3.142971 2.768355 3.937506 1.075246 0.000000 11 C 2.216892 2.499384 2.532726 1.373951 2.112206 12 H 2.525410 2.537728 2.605818 2.127981 2.434457 13 H 2.499227 3.139832 2.544511 2.139122 3.073192 14 C 3.281677 3.520145 4.086967 1.374640 2.111986 15 H 3.520145 4.038300 4.156239 2.139750 3.073141 16 H 4.086967 4.156239 4.993875 2.128045 2.433001 11 12 13 14 15 11 C 0.000000 12 H 1.072776 0.000000 13 H 1.071107 1.829523 0.000000 14 C 2.409279 3.375273 2.690749 0.000000 15 H 2.691011 3.754908 2.529219 1.071081 0.000000 16 H 3.374792 4.250243 3.754520 1.072755 1.830030 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422912 -1.261033 0.271299 2 1 0 1.473593 -1.484663 0.318316 3 6 0 -0.208262 -1.313488 -0.947967 4 1 0 0.312693 -1.675737 -1.812970 5 1 0 -1.265901 -1.170393 -1.038488 6 6 0 -0.206282 -0.814908 1.409158 7 1 0 -1.263724 -0.646639 1.435906 8 1 0 0.317338 -0.796110 2.345251 9 6 0 -0.422912 1.261033 -0.271299 10 1 0 -1.473593 1.484663 -0.318316 11 6 0 0.208262 1.313488 0.947967 12 1 0 -0.312693 1.675737 1.812970 13 1 0 1.265901 1.170393 1.038488 14 6 0 0.206282 0.814908 -1.409158 15 1 0 1.263724 0.646639 -1.435906 16 1 0 -0.317338 0.796110 -2.345251 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5229128 3.9172507 2.4548394 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7327020457 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.04D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\CB Ts Berny(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000442 -0.001051 -0.004890 Ang= -0.58 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=5820854. 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(RHF) = -231.599509586 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0014 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 -0.011588019 -0.041405850 0.009127201 2 1 -0.000131548 0.000063159 -0.000074462 3 6 0.016170333 0.024271879 -0.005419996 4 1 -0.002894371 -0.005176640 0.000185909 5 1 -0.000955249 -0.007807482 0.001471225 6 6 0.016431452 0.024446642 -0.006376865 7 1 -0.000978863 -0.007716116 0.001829848 8 1 -0.002891823 -0.004468927 0.001934590 9 6 0.011588019 0.041405850 -0.009127201 10 1 0.000131548 -0.000063159 0.000074462 11 6 -0.016170333 -0.024271879 0.005419996 12 1 0.002894371 0.005176640 -0.000185909 13 1 0.000955249 0.007807482 -0.001471225 14 6 -0.016431452 -0.024446642 0.006376865 15 1 0.000978863 0.007716116 -0.001829848 16 1 0.002891823 0.004468927 -0.001934590 ------------------------------------------------------------------- Cartesian Forces: Max 0.041405850 RMS 0.012772855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011080918 RMS 0.004055113 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 --- -0.06737 0.01090 0.01316 0.01582 0.01626 Eigenvalues --- 0.02065 0.02441 0.03478 0.03735 0.03921 Eigenvalues --- 0.04182 0.04363 0.05528 0.05782 0.05889 Eigenvalues --- 0.06284 0.06509 0.06548 0.07051 0.07148 Eigenvalues --- 0.07224 0.07851 0.12336 0.14507 0.14955 Eigenvalues --- 0.15234 0.15478 0.18543 0.38464 0.38986 Eigenvalues --- 0.39062 0.39594 0.39710 0.39806 0.39854 Eigenvalues --- 0.40291 0.40337 0.40515 0.40520 0.49708 Eigenvalues --- 0.53278 0.59105 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D4 D1 1 -0.55008 0.55008 0.15837 0.15837 0.15289 D32 D39 D8 D42 D11 1 0.15289 0.14862 0.14862 0.14586 0.14586 RFO step: Lambda0=0.000000000D+00 Lambda=-2.10549187D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04522906 RMS(Int)= 0.00471002 Iteration 2 RMS(Cart)= 0.00349248 RMS(Int)= 0.00270994 Iteration 3 RMS(Cart)= 0.00001046 RMS(Int)= 0.00270991 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00270991 ClnCor: largest displacement from symmetrization is 6.10D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03192 -0.00014 0.00000 -0.00080 -0.00080 2.03112 R2 2.59639 0.00112 0.00000 0.00936 0.00936 2.60575 R3 2.59769 0.00086 0.00000 0.00858 0.00858 2.60627 R4 2.02725 0.00019 0.00000 0.00121 0.00121 2.02846 R5 2.02410 -0.00022 0.00000 -0.00001 -0.00001 2.02409 R6 4.18932 0.00759 0.00000 -0.11231 -0.11231 4.07701 R7 2.02405 -0.00020 0.00000 0.00000 0.00000 2.02405 R8 2.02721 0.00020 0.00000 0.00121 0.00121 2.02843 R9 4.18932 0.00759 0.00000 -0.11231 -0.11231 4.07701 R10 2.03192 -0.00014 0.00000 -0.00080 -0.00080 2.03112 R11 2.59639 0.00112 0.00000 0.00936 0.00936 2.60575 R12 2.59769 0.00086 0.00000 0.00858 0.00858 2.60627 R13 2.02725 0.00019 0.00000 0.00121 0.00121 2.02846 R14 2.02410 -0.00022 0.00000 -0.00001 -0.00001 2.02409 R15 2.02405 -0.00020 0.00000 0.00000 0.00000 2.02405 R16 2.02721 0.00020 0.00000 0.00121 0.00121 2.02843 A1 2.07117 -0.00010 0.00000 0.00666 0.00715 2.07832 A2 2.06981 -0.00002 0.00000 0.00712 0.00759 2.07740 A3 2.13730 -0.00053 0.00000 -0.02455 -0.03158 2.10572 A4 2.10058 -0.00009 0.00000 -0.00409 -0.01092 2.08967 A5 2.12176 -0.00075 0.00000 -0.01878 -0.02470 2.09706 A6 1.63289 0.00471 0.00000 0.07638 0.07800 1.71090 A7 2.04483 -0.00080 0.00000 -0.01011 -0.01457 2.03025 A8 1.63649 0.00520 0.00000 0.07767 0.07634 1.71283 A9 1.60960 -0.00140 0.00000 0.01748 0.01824 1.62784 A10 2.12180 -0.00079 0.00000 -0.01882 -0.02495 2.09685 A11 2.09968 -0.00007 0.00000 -0.00368 -0.01044 2.08924 A12 1.62462 0.00579 0.00000 0.08367 0.08519 1.70980 A13 2.04581 -0.00080 0.00000 -0.01026 -0.01447 2.03133 A14 1.60978 -0.00146 0.00000 0.01704 0.01793 1.62771 A15 1.64430 0.00427 0.00000 0.06999 0.06864 1.71294 A16 2.07117 -0.00010 0.00000 0.00666 0.00715 2.07832 A17 2.06981 -0.00002 0.00000 0.00712 0.00759 2.07740 A18 2.13730 -0.00053 0.00000 -0.02455 -0.03158 2.10572 A19 1.63289 0.00471 0.00000 0.07638 0.07800 1.71090 A20 1.63649 0.00520 0.00000 0.07767 0.07634 1.71283 A21 1.60960 -0.00140 0.00000 0.01748 0.01824 1.62784 A22 2.10058 -0.00009 0.00000 -0.00409 -0.01092 2.08967 A23 2.12176 -0.00075 0.00000 -0.01878 -0.02470 2.09706 A24 2.04483 -0.00080 0.00000 -0.01011 -0.01457 2.03025 A25 1.62462 0.00579 0.00000 0.08367 0.08519 1.70980 A26 1.60978 -0.00146 0.00000 0.01704 0.01793 1.62771 A27 1.64430 0.00427 0.00000 0.06999 0.06864 1.71294 A28 2.12180 -0.00079 0.00000 -0.01882 -0.02495 2.09685 A29 2.09968 -0.00007 0.00000 -0.00368 -0.01044 2.08924 A30 2.04581 -0.00080 0.00000 -0.01026 -0.01447 2.03133 D1 0.11712 0.00620 0.00000 0.10726 0.10645 0.22357 D2 3.06191 -0.00385 0.00000 -0.09430 -0.09349 2.96842 D3 -1.56655 -0.00266 0.00000 -0.02833 -0.02836 -1.59491 D4 -3.13233 -0.00101 0.00000 -0.01033 -0.01036 3.14050 D5 -0.18754 -0.01107 0.00000 -0.21190 -0.21030 -0.39783 D6 1.46719 -0.00988 0.00000 -0.14593 -0.14516 1.32202 D7 -3.06224 0.00386 0.00000 0.09456 0.09368 -2.96856 D8 -0.11658 -0.00633 0.00000 -0.10636 -0.10560 -0.22218 D9 1.57115 0.00207 0.00000 0.02448 0.02448 1.59563 D10 0.18713 0.01108 0.00000 0.21209 0.21045 0.39758 D11 3.13279 0.00089 0.00000 0.01117 0.01117 -3.13922 D12 -1.46267 0.00929 0.00000 0.14201 0.14125 -1.32142 D13 -0.99816 0.00059 0.00000 -0.00768 -0.00272 -1.00088 D14 1.12747 0.00012 0.00000 -0.01846 -0.01560 1.11187 D15 -3.10489 -0.00048 0.00000 -0.02126 -0.02006 -3.12495 D16 -3.10590 -0.00044 0.00000 -0.02089 -0.01974 -3.12565 D17 -0.98027 -0.00091 0.00000 -0.03168 -0.03262 -1.01289 D18 1.07056 -0.00151 0.00000 -0.03447 -0.03709 1.03347 D19 1.12808 0.00009 0.00000 -0.01842 -0.01581 1.11227 D20 -3.02947 -0.00037 0.00000 -0.02920 -0.02869 -3.05816 D21 -0.97864 -0.00097 0.00000 -0.03200 -0.03316 -1.01180 D22 0.99816 -0.00059 0.00000 0.00768 0.00272 1.00088 D23 3.10590 0.00044 0.00000 0.02089 0.01974 3.12565 D24 -1.12808 -0.00009 0.00000 0.01842 0.01581 -1.11227 D25 -1.12747 -0.00012 0.00000 0.01846 0.01560 -1.11187 D26 0.98027 0.00091 0.00000 0.03168 0.03262 1.01289 D27 3.02947 0.00037 0.00000 0.02920 0.02869 3.05816 D28 3.10489 0.00048 0.00000 0.02126 0.02006 3.12495 D29 -1.07056 0.00151 0.00000 0.03447 0.03709 -1.03347 D30 0.97864 0.00097 0.00000 0.03200 0.03316 1.01180 D31 1.56655 0.00266 0.00000 0.02833 0.02836 1.59491 D32 -0.11712 -0.00620 0.00000 -0.10726 -0.10645 -0.22357 D33 -3.06191 0.00385 0.00000 0.09430 0.09349 -2.96842 D34 -1.46719 0.00988 0.00000 0.14593 0.14516 -1.32202 D35 3.13233 0.00101 0.00000 0.01033 0.01036 -3.14050 D36 0.18754 0.01107 0.00000 0.21190 0.21030 0.39783 D37 -1.57115 -0.00207 0.00000 -0.02448 -0.02448 -1.59563 D38 3.06224 -0.00386 0.00000 -0.09456 -0.09368 2.96856 D39 0.11658 0.00633 0.00000 0.10636 0.10560 0.22218 D40 1.46267 -0.00929 0.00000 -0.14201 -0.14125 1.32142 D41 -0.18713 -0.01108 0.00000 -0.21209 -0.21045 -0.39758 D42 -3.13279 -0.00089 0.00000 -0.01117 -0.01117 3.13922 Item Value Threshold Converged? Maximum Force 0.011081 0.000450 NO RMS Force 0.004055 0.000300 NO Maximum Displacement 0.201673 0.001800 NO RMS Displacement 0.046320 0.001200 NO Predicted change in Energy=-1.519948D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441175 -1.329899 0.283544 2 1 0 1.482249 -1.591383 0.338653 3 6 0 -0.175646 -1.290770 -0.949088 4 1 0 0.316418 -1.713665 -1.804221 5 1 0 -1.239936 -1.189855 -1.015170 6 6 0 -0.173215 -0.791168 1.394592 7 1 0 -1.237379 -0.671475 1.415702 8 1 0 0.321675 -0.828002 2.346383 9 6 0 -0.441175 1.329899 -0.283544 10 1 0 -1.482249 1.591383 -0.338653 11 6 0 0.175646 1.290770 0.949088 12 1 0 -0.316418 1.713665 1.804221 13 1 0 1.239936 1.189855 1.015170 14 6 0 0.173215 0.791168 -1.394592 15 1 0 1.237379 0.671475 -1.415702 16 1 0 -0.321675 0.828002 -2.346383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074823 0.000000 3 C 1.378906 2.120674 0.000000 4 H 2.126407 2.442544 1.073415 0.000000 5 H 2.128945 3.066651 1.071104 1.821872 0.000000 6 C 1.379178 2.120357 2.396339 3.364988 2.665294 7 H 2.129048 3.066372 2.665152 3.724024 2.485530 8 H 2.126378 2.441447 3.364760 4.244048 3.724192 9 C 2.859136 3.552546 2.716865 3.485640 2.742709 10 H 3.552546 4.401931 3.222832 4.038123 2.872573 11 C 2.716865 3.222832 3.223480 4.077641 3.466363 12 H 3.485640 4.038123 4.077641 5.016765 4.151178 13 H 2.742709 2.872573 3.466363 4.151178 3.991874 14 C 2.717880 3.224013 2.157462 2.542144 2.462805 15 H 2.743515 2.873717 2.462675 2.586118 3.124430 16 H 3.486401 4.039429 2.542233 2.676037 2.585938 6 7 8 9 10 6 C 0.000000 7 H 1.071082 0.000000 8 H 1.073397 1.822448 0.000000 9 C 2.717880 2.743515 3.486401 0.000000 10 H 3.224013 2.873717 4.039429 1.074823 0.000000 11 C 2.157462 2.462675 2.542233 1.378906 2.120674 12 H 2.542144 2.586118 2.676037 2.126407 2.442544 13 H 2.462805 3.124430 2.585938 2.128945 3.066651 14 C 3.225422 3.467975 4.079049 1.379178 2.120357 15 H 3.467975 3.993092 4.152135 2.129048 3.066372 16 H 4.079049 4.152135 5.017799 2.126378 2.441447 11 12 13 14 15 11 C 0.000000 12 H 1.073415 0.000000 13 H 1.071104 1.821872 0.000000 14 C 2.396339 3.364988 2.665294 0.000000 15 H 2.665152 3.724024 2.485530 1.071082 0.000000 16 H 3.364760 4.244048 3.724192 1.073397 1.822448 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.441175 -1.329899 0.283544 2 1 0 1.482249 -1.591383 0.338653 3 6 0 -0.175646 -1.290770 -0.949088 4 1 0 0.316418 -1.713665 -1.804221 5 1 0 -1.239936 -1.189855 -1.015170 6 6 0 -0.173215 -0.791168 1.394592 7 1 0 -1.237379 -0.671475 1.415702 8 1 0 0.321675 -0.828002 2.346383 9 6 0 -0.441175 1.329899 -0.283544 10 1 0 -1.482249 1.591383 -0.338653 11 6 0 0.175646 1.290770 0.949088 12 1 0 -0.316418 1.713665 1.804221 13 1 0 1.239936 1.189855 1.015170 14 6 0 0.173215 0.791168 -1.394592 15 1 0 1.237379 0.671475 -1.415702 16 1 0 -0.321675 0.828002 -2.346383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5983110 3.8366591 2.4251022 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2141395870 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\CB Ts Berny(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000191 -0.000772 -0.003476 Ang= -0.41 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=5820854. 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(RHF) = -231.614380957 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0017 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 -0.009082875 -0.013067904 0.003040671 2 1 0.000035680 0.000075384 -0.000076037 3 6 0.009483661 0.013028046 -0.004333615 4 1 -0.001984833 -0.001451663 -0.001155083 5 1 -0.000811667 -0.004178281 -0.000164664 6 6 0.009633314 0.013685512 -0.001794422 7 1 -0.000811921 -0.003756085 0.001937412 8 1 -0.002062477 -0.000861328 0.001692764 9 6 0.009082875 0.013067904 -0.003040671 10 1 -0.000035680 -0.000075384 0.000076037 11 6 -0.009483661 -0.013028046 0.004333615 12 1 0.001984833 0.001451663 0.001155083 13 1 0.000811667 0.004178281 0.000164664 14 6 -0.009633314 -0.013685512 0.001794422 15 1 0.000811921 0.003756085 -0.001937412 16 1 0.002062477 0.000861328 -0.001692764 ------------------------------------------------------------------- Cartesian Forces: Max 0.013685512 RMS 0.006042207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004364606 RMS 0.001682353 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 2 3 ITU= 0 0 0 Eigenvalues --- -0.06688 0.01089 0.01552 0.01579 0.01628 Eigenvalues --- 0.01977 0.02414 0.03442 0.03699 0.03846 Eigenvalues --- 0.04108 0.04341 0.05446 0.05709 0.05839 Eigenvalues --- 0.06253 0.06443 0.06498 0.06954 0.07052 Eigenvalues --- 0.07139 0.07719 0.12021 0.14312 0.14573 Eigenvalues --- 0.15059 0.15542 0.18044 0.38260 0.38985 Eigenvalues --- 0.39050 0.39593 0.39710 0.39802 0.39852 Eigenvalues --- 0.40291 0.40336 0.40516 0.40519 0.49613 Eigenvalues --- 0.53260 0.59185 Eigenvectors required to have negative eigenvalues: R9 R6 D35 D4 D32 1 -0.55423 0.55423 -0.15517 -0.15517 -0.14833 D1 D8 D39 D42 D11 1 -0.14833 -0.14424 -0.14424 -0.14311 -0.14311 RFO step: Lambda0=0.000000000D+00 Lambda=-6.70350288D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02253878 RMS(Int)= 0.00150584 Iteration 2 RMS(Cart)= 0.00117082 RMS(Int)= 0.00120393 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00120393 ClnCor: largest displacement from symmetrization is 5.29D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03112 0.00001 0.00000 0.00105 0.00105 2.03217 R2 2.60575 0.00283 0.00000 0.01000 0.01000 2.61575 R3 2.60627 0.00266 0.00000 0.00927 0.00927 2.61554 R4 2.02846 0.00058 0.00000 0.00234 0.00234 2.03080 R5 2.02409 0.00042 0.00000 0.00337 0.00337 2.02746 R6 4.07701 -0.00212 0.00000 -0.14076 -0.14076 3.93625 R7 2.02405 0.00043 0.00000 0.00339 0.00339 2.02744 R8 2.02843 0.00058 0.00000 0.00235 0.00235 2.03078 R9 4.07701 -0.00212 0.00000 -0.14076 -0.14076 3.93625 R10 2.03112 0.00001 0.00000 0.00105 0.00105 2.03217 R11 2.60575 0.00283 0.00000 0.01000 0.01000 2.61575 R12 2.60627 0.00266 0.00000 0.00927 0.00927 2.61554 R13 2.02846 0.00058 0.00000 0.00234 0.00234 2.03080 R14 2.02409 0.00042 0.00000 0.00337 0.00337 2.02746 R15 2.02405 0.00043 0.00000 0.00339 0.00339 2.02744 R16 2.02843 0.00058 0.00000 0.00235 0.00235 2.03078 A1 2.07832 -0.00107 0.00000 -0.00828 -0.00823 2.07009 A2 2.07740 -0.00096 0.00000 -0.00736 -0.00732 2.07008 A3 2.10572 0.00156 0.00000 -0.00129 -0.00474 2.10098 A4 2.08967 0.00124 0.00000 0.00117 -0.00123 2.08844 A5 2.09706 -0.00136 0.00000 -0.02047 -0.02359 2.07347 A6 1.71090 0.00125 0.00000 0.04870 0.04857 1.75947 A7 2.03025 -0.00116 0.00000 -0.02672 -0.02896 2.00130 A8 1.71283 0.00112 0.00000 0.03714 0.03663 1.74946 A9 1.62784 0.00085 0.00000 0.03225 0.03288 1.66072 A10 2.09685 -0.00134 0.00000 -0.02041 -0.02363 2.07323 A11 2.08924 0.00126 0.00000 0.00177 -0.00069 2.08855 A12 1.70980 0.00135 0.00000 0.05126 0.05110 1.76090 A13 2.03133 -0.00121 0.00000 -0.02763 -0.02984 2.00149 A14 1.62771 0.00087 0.00000 0.03218 0.03283 1.66054 A15 1.71294 0.00106 0.00000 0.03562 0.03507 1.74801 A16 2.07832 -0.00107 0.00000 -0.00828 -0.00823 2.07009 A17 2.07740 -0.00096 0.00000 -0.00736 -0.00732 2.07008 A18 2.10572 0.00156 0.00000 -0.00129 -0.00474 2.10098 A19 1.71090 0.00125 0.00000 0.04870 0.04857 1.75947 A20 1.71283 0.00112 0.00000 0.03714 0.03663 1.74946 A21 1.62784 0.00085 0.00000 0.03225 0.03288 1.66072 A22 2.08967 0.00124 0.00000 0.00117 -0.00123 2.08844 A23 2.09706 -0.00136 0.00000 -0.02047 -0.02359 2.07347 A24 2.03025 -0.00116 0.00000 -0.02672 -0.02896 2.00130 A25 1.70980 0.00135 0.00000 0.05126 0.05110 1.76090 A26 1.62771 0.00087 0.00000 0.03218 0.03283 1.66054 A27 1.71294 0.00106 0.00000 0.03562 0.03507 1.74801 A28 2.09685 -0.00134 0.00000 -0.02041 -0.02363 2.07323 A29 2.08924 0.00126 0.00000 0.00177 -0.00069 2.08855 A30 2.03133 -0.00121 0.00000 -0.02763 -0.02984 2.00149 D1 0.22357 0.00211 0.00000 0.06942 0.06898 0.29255 D2 2.96842 -0.00182 0.00000 -0.06842 -0.06764 2.90079 D3 -1.59491 -0.00036 0.00000 -0.00546 -0.00583 -1.60073 D4 3.14050 -0.00041 0.00000 -0.01775 -0.01793 3.12257 D5 -0.39783 -0.00434 0.00000 -0.15558 -0.15455 -0.55238 D6 1.32202 -0.00289 0.00000 -0.09262 -0.09274 1.22928 D7 -2.96856 0.00183 0.00000 0.06840 0.06758 -2.90098 D8 -0.22218 -0.00217 0.00000 -0.07079 -0.07038 -0.29256 D9 1.59563 0.00030 0.00000 0.00396 0.00434 1.59996 D10 0.39758 0.00436 0.00000 0.15564 0.15461 0.55219 D11 -3.13922 0.00037 0.00000 0.01645 0.01664 -3.12258 D12 -1.32142 0.00283 0.00000 0.09120 0.09137 -1.23006 D13 -1.00088 0.00230 0.00000 0.02433 0.02569 -0.97519 D14 1.11187 0.00130 0.00000 0.01758 0.01856 1.13043 D15 -3.12495 0.00038 0.00000 0.00044 0.00080 -3.12416 D16 -3.12565 0.00040 0.00000 0.00123 0.00160 -3.12405 D17 -1.01289 -0.00060 0.00000 -0.00552 -0.00553 -1.01843 D18 1.03347 -0.00152 0.00000 -0.02266 -0.02330 1.01017 D19 1.11227 0.00127 0.00000 0.01724 0.01815 1.13042 D20 -3.05816 0.00027 0.00000 0.01048 0.01102 -3.04714 D21 -1.01180 -0.00065 0.00000 -0.00666 -0.00674 -1.01854 D22 1.00088 -0.00230 0.00000 -0.02433 -0.02569 0.97519 D23 3.12565 -0.00040 0.00000 -0.00123 -0.00160 3.12405 D24 -1.11227 -0.00127 0.00000 -0.01724 -0.01815 -1.13042 D25 -1.11187 -0.00130 0.00000 -0.01758 -0.01856 -1.13043 D26 1.01289 0.00060 0.00000 0.00552 0.00553 1.01843 D27 3.05816 -0.00027 0.00000 -0.01048 -0.01102 3.04714 D28 3.12495 -0.00038 0.00000 -0.00044 -0.00080 3.12416 D29 -1.03347 0.00152 0.00000 0.02266 0.02330 -1.01017 D30 1.01180 0.00065 0.00000 0.00666 0.00674 1.01854 D31 1.59491 0.00036 0.00000 0.00546 0.00583 1.60073 D32 -0.22357 -0.00211 0.00000 -0.06942 -0.06898 -0.29255 D33 -2.96842 0.00182 0.00000 0.06842 0.06764 -2.90079 D34 -1.32202 0.00289 0.00000 0.09262 0.09274 -1.22928 D35 -3.14050 0.00041 0.00000 0.01775 0.01793 -3.12257 D36 0.39783 0.00434 0.00000 0.15558 0.15455 0.55238 D37 -1.59563 -0.00030 0.00000 -0.00396 -0.00434 -1.59996 D38 2.96856 -0.00183 0.00000 -0.06840 -0.06758 2.90098 D39 0.22218 0.00217 0.00000 0.07079 0.07038 0.29256 D40 1.32142 -0.00283 0.00000 -0.09120 -0.09137 1.23006 D41 -0.39758 -0.00436 0.00000 -0.15564 -0.15461 -0.55219 D42 3.13922 -0.00037 0.00000 -0.01645 -0.01664 3.12258 Item Value Threshold Converged? Maximum Force 0.004365 0.000450 NO RMS Force 0.001682 0.000300 NO Maximum Displacement 0.071991 0.001800 NO RMS Displacement 0.022471 0.001200 NO Predicted change in Energy=-4.160637D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434592 -1.352505 0.287834 2 1 0 1.472073 -1.629479 0.345818 3 6 0 -0.157478 -1.258192 -0.959788 4 1 0 0.319004 -1.710746 -1.810104 5 1 0 -1.227275 -1.205234 -1.021572 6 6 0 -0.154624 -0.756030 1.389076 7 1 0 -1.224299 -0.681871 1.425930 8 1 0 0.323920 -0.821491 2.349058 9 6 0 -0.434592 1.352505 -0.287834 10 1 0 -1.472073 1.629479 -0.345818 11 6 0 0.157478 1.258192 0.959788 12 1 0 -0.319004 1.710746 1.810104 13 1 0 1.227275 1.205234 1.021572 14 6 0 0.154624 0.756030 -1.389076 15 1 0 1.224299 0.681871 -1.425930 16 1 0 -0.323920 0.821491 -2.349058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075380 0.000000 3 C 1.384197 2.120824 0.000000 4 H 2.131441 2.446256 1.074653 0.000000 5 H 2.120857 3.055522 1.072888 1.807845 0.000000 6 C 1.384086 2.120718 2.401944 3.372026 2.676488 7 H 2.120598 3.055328 2.676174 3.729918 2.502835 8 H 2.131401 2.446236 3.372078 4.253167 3.730229 9 C 2.898958 3.595708 2.709992 3.502674 2.776463 10 H 3.595708 4.446028 3.231681 4.063151 2.924409 11 C 2.709992 3.231681 3.180591 4.063618 3.451347 12 H 3.502674 4.063151 4.063618 5.021910 4.164887 13 H 2.776463 2.924409 3.451347 4.164887 4.001201 14 C 2.708566 3.230508 2.082976 2.507842 2.427192 15 H 2.774763 2.922811 2.427023 2.586845 3.120078 16 H 3.500686 4.061428 2.506563 2.667592 2.585708 6 7 8 9 10 6 C 0.000000 7 H 1.072876 0.000000 8 H 1.074642 1.807939 0.000000 9 C 2.708566 2.774763 3.500686 0.000000 10 H 3.230508 2.922811 4.061428 1.075380 0.000000 11 C 2.082976 2.427023 2.506563 1.384197 2.120824 12 H 2.507842 2.586845 2.667592 2.131441 2.446256 13 H 2.427192 3.120078 2.585708 2.120857 3.055522 14 C 3.178064 3.448659 4.060897 1.384086 2.120718 15 H 3.448659 3.998567 4.161888 2.120598 3.055328 16 H 4.060897 4.161888 5.019102 2.131401 2.446236 11 12 13 14 15 11 C 0.000000 12 H 1.074653 0.000000 13 H 1.072888 1.807845 0.000000 14 C 2.401944 3.372026 2.676488 0.000000 15 H 2.676174 3.729918 2.502835 1.072876 0.000000 16 H 3.372078 4.253167 3.730229 1.074642 1.807939 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434592 -1.352505 0.287834 2 1 0 1.472073 -1.629479 0.345818 3 6 0 -0.157478 -1.258192 -0.959788 4 1 0 0.319004 -1.710746 -1.810104 5 1 0 -1.227275 -1.205234 -1.021572 6 6 0 -0.154624 -0.756030 1.389076 7 1 0 -1.224299 -0.681871 1.425930 8 1 0 0.323920 -0.821491 2.349058 9 6 0 -0.434592 1.352505 -0.287834 10 1 0 -1.472073 1.629479 -0.345818 11 6 0 0.157478 1.258192 0.959788 12 1 0 -0.319004 1.710746 1.810104 13 1 0 1.227275 1.205234 1.021572 14 6 0 0.154624 0.756030 -1.389076 15 1 0 1.224299 0.681871 -1.425930 16 1 0 -0.323920 0.821491 -2.349058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6126105 3.9045558 2.4364953 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7721451654 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.62D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\CB Ts Berny(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000134 -0.000486 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=5820854. 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(RHF) = -231.618611283 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0017 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 -0.000689350 -0.001642745 0.000316697 2 1 0.000184478 0.000081277 -0.000026734 3 6 0.001034018 0.004741200 -0.001930013 4 1 -0.000026440 0.000061688 -0.000502868 5 1 -0.000462734 -0.000863886 -0.000865528 6 6 0.000997429 0.005142922 0.000055535 7 1 -0.000465853 -0.000438490 0.001184248 8 1 -0.000052685 0.000184967 0.000448904 9 6 0.000689350 0.001642745 -0.000316697 10 1 -0.000184478 -0.000081277 0.000026734 11 6 -0.001034018 -0.004741200 0.001930013 12 1 0.000026440 -0.000061688 0.000502868 13 1 0.000462734 0.000863886 0.000865528 14 6 -0.000997429 -0.005142922 -0.000055535 15 1 0.000465853 0.000438490 -0.001184248 16 1 0.000052685 -0.000184967 -0.000448904 ------------------------------------------------------------------- Cartesian Forces: Max 0.005142922 RMS 0.001607967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003688404 RMS 0.000823286 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 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06633 0.01089 0.01403 0.01575 0.01624 Eigenvalues --- 0.01939 0.02385 0.03403 0.03660 0.03765 Eigenvalues --- 0.04032 0.04295 0.05372 0.05619 0.05778 Eigenvalues --- 0.06225 0.06388 0.06455 0.06858 0.07024 Eigenvalues --- 0.07065 0.07615 0.11958 0.14049 0.14151 Eigenvalues --- 0.14835 0.15413 0.17604 0.38089 0.38983 Eigenvalues --- 0.39038 0.39592 0.39709 0.39799 0.39850 Eigenvalues --- 0.40290 0.40335 0.40513 0.40517 0.49530 Eigenvalues --- 0.53242 0.59139 Eigenvectors required to have negative eigenvalues: R9 R6 D35 D4 D32 1 -0.55704 0.55704 -0.15238 -0.15238 -0.14462 D1 R12 R3 D39 D8 1 -0.14462 -0.14122 0.14122 -0.14060 -0.14060 RFO step: Lambda0=0.000000000D+00 Lambda=-1.17825408D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01728277 RMS(Int)= 0.00024671 Iteration 2 RMS(Cart)= 0.00022493 RMS(Int)= 0.00014698 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014698 ClnCor: largest displacement from symmetrization is 6.77D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03217 0.00016 0.00000 0.00088 0.00088 2.03305 R2 2.61575 0.00228 0.00000 0.00721 0.00721 2.62297 R3 2.61554 0.00232 0.00000 0.00730 0.00730 2.62285 R4 2.03080 0.00036 0.00000 0.00215 0.00215 2.03295 R5 2.02746 0.00047 0.00000 0.00205 0.00205 2.02952 R6 3.93625 -0.00369 0.00000 -0.09968 -0.09968 3.83658 R7 2.02744 0.00047 0.00000 0.00210 0.00210 2.02954 R8 2.03078 0.00037 0.00000 0.00219 0.00219 2.03297 R9 3.93625 -0.00369 0.00000 -0.09968 -0.09968 3.83658 R10 2.03217 0.00016 0.00000 0.00088 0.00088 2.03305 R11 2.61575 0.00228 0.00000 0.00721 0.00721 2.62297 R12 2.61554 0.00232 0.00000 0.00730 0.00730 2.62285 R13 2.03080 0.00036 0.00000 0.00215 0.00215 2.03295 R14 2.02746 0.00047 0.00000 0.00205 0.00205 2.02952 R15 2.02744 0.00047 0.00000 0.00210 0.00210 2.02954 R16 2.03078 0.00037 0.00000 0.00219 0.00219 2.03297 A1 2.07009 -0.00039 0.00000 -0.00659 -0.00664 2.06346 A2 2.07008 -0.00035 0.00000 -0.00637 -0.00642 2.06367 A3 2.10098 0.00068 0.00000 0.00302 0.00252 2.10349 A4 2.08844 0.00048 0.00000 -0.00839 -0.00858 2.07986 A5 2.07347 -0.00012 0.00000 0.00279 0.00238 2.07585 A6 1.75947 -0.00003 0.00000 0.01821 0.01806 1.77753 A7 2.00130 -0.00045 0.00000 -0.01522 -0.01543 1.98586 A8 1.74946 -0.00029 0.00000 0.00995 0.01004 1.75950 A9 1.66072 0.00047 0.00000 0.01215 0.01211 1.67283 A10 2.07323 -0.00008 0.00000 0.00319 0.00279 2.07602 A11 2.08855 0.00049 0.00000 -0.00836 -0.00856 2.07999 A12 1.76090 -0.00023 0.00000 0.01783 0.01767 1.77858 A13 2.00149 -0.00048 0.00000 -0.01573 -0.01595 1.98554 A14 1.66054 0.00048 0.00000 0.01165 0.01160 1.67214 A15 1.74801 -0.00011 0.00000 0.01098 0.01107 1.75908 A16 2.07009 -0.00039 0.00000 -0.00659 -0.00664 2.06346 A17 2.07008 -0.00035 0.00000 -0.00637 -0.00642 2.06367 A18 2.10098 0.00068 0.00000 0.00302 0.00252 2.10349 A19 1.75947 -0.00003 0.00000 0.01821 0.01806 1.77753 A20 1.74946 -0.00029 0.00000 0.00995 0.01004 1.75950 A21 1.66072 0.00047 0.00000 0.01215 0.01211 1.67283 A22 2.08844 0.00048 0.00000 -0.00839 -0.00858 2.07986 A23 2.07347 -0.00012 0.00000 0.00279 0.00238 2.07585 A24 2.00130 -0.00045 0.00000 -0.01522 -0.01543 1.98586 A25 1.76090 -0.00023 0.00000 0.01783 0.01767 1.77858 A26 1.66054 0.00048 0.00000 0.01165 0.01160 1.67214 A27 1.74801 -0.00011 0.00000 0.01098 0.01107 1.75908 A28 2.07323 -0.00008 0.00000 0.00319 0.00279 2.07602 A29 2.08855 0.00049 0.00000 -0.00836 -0.00856 2.07999 A30 2.00149 -0.00048 0.00000 -0.01573 -0.01595 1.98554 D1 0.29255 0.00008 0.00000 0.02215 0.02205 0.31460 D2 2.90079 -0.00023 0.00000 -0.02499 -0.02494 2.87585 D3 -1.60073 0.00027 0.00000 0.00124 0.00128 -1.59945 D4 3.12257 -0.00017 0.00000 -0.01483 -0.01492 3.10765 D5 -0.55238 -0.00048 0.00000 -0.06197 -0.06191 -0.61429 D6 1.22928 0.00001 0.00000 -0.03573 -0.03569 1.19359 D7 -2.90098 0.00023 0.00000 0.02448 0.02443 -2.87655 D8 -0.29256 -0.00008 0.00000 -0.02298 -0.02288 -0.31544 D9 1.59996 -0.00017 0.00000 -0.00106 -0.00110 1.59886 D10 0.55219 0.00050 0.00000 0.06150 0.06144 0.61363 D11 -3.12258 0.00018 0.00000 0.01404 0.01413 -3.10845 D12 -1.23006 0.00009 0.00000 0.03595 0.03591 -1.19415 D13 -0.97519 0.00065 0.00000 0.01629 0.01642 -0.95877 D14 1.13043 0.00064 0.00000 0.02674 0.02685 1.15728 D15 -3.12416 0.00024 0.00000 0.01541 0.01543 -3.10873 D16 -3.12405 0.00024 0.00000 0.01566 0.01569 -3.10836 D17 -1.01843 0.00023 0.00000 0.02611 0.02612 -0.99231 D18 1.01017 -0.00017 0.00000 0.01477 0.01469 1.02486 D19 1.13042 0.00064 0.00000 0.02652 0.02663 1.15706 D20 -3.04714 0.00064 0.00000 0.03697 0.03706 -3.01008 D21 -1.01854 0.00023 0.00000 0.02563 0.02564 -0.99291 D22 0.97519 -0.00065 0.00000 -0.01629 -0.01642 0.95877 D23 3.12405 -0.00024 0.00000 -0.01566 -0.01569 3.10836 D24 -1.13042 -0.00064 0.00000 -0.02652 -0.02663 -1.15706 D25 -1.13043 -0.00064 0.00000 -0.02674 -0.02685 -1.15728 D26 1.01843 -0.00023 0.00000 -0.02611 -0.02612 0.99231 D27 3.04714 -0.00064 0.00000 -0.03697 -0.03706 3.01008 D28 3.12416 -0.00024 0.00000 -0.01541 -0.01543 3.10873 D29 -1.01017 0.00017 0.00000 -0.01477 -0.01469 -1.02486 D30 1.01854 -0.00023 0.00000 -0.02563 -0.02564 0.99291 D31 1.60073 -0.00027 0.00000 -0.00124 -0.00128 1.59945 D32 -0.29255 -0.00008 0.00000 -0.02215 -0.02205 -0.31460 D33 -2.90079 0.00023 0.00000 0.02499 0.02494 -2.87585 D34 -1.22928 -0.00001 0.00000 0.03573 0.03569 -1.19359 D35 -3.12257 0.00017 0.00000 0.01483 0.01492 -3.10765 D36 0.55238 0.00048 0.00000 0.06197 0.06191 0.61429 D37 -1.59996 0.00017 0.00000 0.00106 0.00110 -1.59886 D38 2.90098 -0.00023 0.00000 -0.02448 -0.02443 2.87655 D39 0.29256 0.00008 0.00000 0.02298 0.02288 0.31544 D40 1.23006 -0.00009 0.00000 -0.03595 -0.03591 1.19415 D41 -0.55219 -0.00050 0.00000 -0.06150 -0.06144 -0.61363 D42 3.12258 -0.00018 0.00000 -0.01404 -0.01413 3.10845 Item Value Threshold Converged? Maximum Force 0.003688 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.049266 0.001800 NO RMS Displacement 0.017265 0.001200 NO Predicted change in Energy=-6.236733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427070 -1.348886 0.287204 2 1 0 1.463750 -1.630443 0.346014 3 6 0 -0.151676 -1.233737 -0.969130 4 1 0 0.330060 -1.696016 -1.812668 5 1 0 -1.222285 -1.199604 -1.046928 6 6 0 -0.148806 -0.729960 1.387978 7 1 0 -1.219230 -0.665842 1.447355 8 1 0 0.334610 -0.807799 2.345891 9 6 0 -0.427070 1.348886 -0.287204 10 1 0 -1.463750 1.630443 -0.346014 11 6 0 0.151676 1.233737 0.969130 12 1 0 -0.330060 1.696016 1.812668 13 1 0 1.222285 1.199604 1.046928 14 6 0 0.148806 0.729960 -1.387978 15 1 0 1.219230 0.665842 -1.447355 16 1 0 -0.334610 0.807799 -2.345891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075843 0.000000 3 C 1.388014 2.120514 0.000000 4 H 2.130580 2.439151 1.075791 0.000000 5 H 2.126633 3.056255 1.073975 1.800710 0.000000 6 C 1.387950 2.120589 2.410344 3.377382 2.702164 7 H 2.126688 3.056434 2.702143 3.753573 2.550757 8 H 2.130614 2.439510 3.377464 4.252359 3.753486 9 C 2.887469 3.585048 2.685295 3.488798 2.775671 10 H 3.585048 4.436500 3.211439 4.053906 2.925534 11 C 2.685295 3.211439 3.152349 4.043968 3.445781 12 H 3.488798 4.053906 4.043968 5.008462 4.166290 13 H 2.775671 2.925534 3.445781 4.166290 4.014518 14 C 2.684263 3.210499 2.030228 2.469529 2.391531 15 H 2.774049 2.923848 2.390917 2.549990 3.098585 16 H 3.487784 4.052835 2.469170 2.644844 2.550478 6 7 8 9 10 6 C 0.000000 7 H 1.073985 0.000000 8 H 1.075801 1.800538 0.000000 9 C 2.684263 2.774049 3.487784 0.000000 10 H 3.210499 2.923848 4.052835 1.075843 0.000000 11 C 2.030228 2.390917 2.469170 1.388014 2.120514 12 H 2.469529 2.549990 2.644844 2.130580 2.439151 13 H 2.391531 3.098585 2.550478 2.126633 3.056255 14 C 3.150534 3.443675 4.042400 1.387950 2.120589 15 H 3.443675 4.012333 4.164479 2.126688 3.056434 16 H 4.042400 4.164479 5.007077 2.130614 2.439510 11 12 13 14 15 11 C 0.000000 12 H 1.075791 0.000000 13 H 1.073975 1.800710 0.000000 14 C 2.410344 3.377382 2.702164 0.000000 15 H 2.702143 3.753573 2.550757 1.073985 0.000000 16 H 3.377464 4.252359 3.753486 1.075801 1.800538 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427070 -1.348886 0.287204 2 1 0 1.463750 -1.630443 0.346014 3 6 0 -0.151676 -1.233737 -0.969130 4 1 0 0.330060 -1.696016 -1.812668 5 1 0 -1.222285 -1.199604 -1.046928 6 6 0 -0.148806 -0.729960 1.387978 7 1 0 -1.219230 -0.665842 1.447355 8 1 0 0.334610 -0.807799 2.345891 9 6 0 -0.427070 1.348886 -0.287204 10 1 0 -1.463750 1.630443 -0.346014 11 6 0 0.151676 1.233737 0.969130 12 1 0 -0.330060 1.696016 1.812668 13 1 0 1.222285 1.199604 1.046928 14 6 0 0.148806 0.729960 -1.387978 15 1 0 1.219230 0.665842 -1.447355 16 1 0 -0.334610 0.807799 -2.345891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5983310 4.0067622 2.4625821 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5712322811 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.90D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\CB Ts Berny(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000065 0.000311 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=5820854. 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(RHF) = -231.619272941 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0017 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 0.000437971 0.000322567 -0.000098327 2 1 -0.000004555 -0.000045554 0.000026861 3 6 -0.001192617 0.000748905 -0.000936201 4 1 0.000316089 0.000301437 -0.000073755 5 1 -0.000159046 -0.000477178 0.000182475 6 6 -0.001217383 0.001071467 0.000754611 7 1 -0.000157193 -0.000564421 0.000010724 8 1 0.000335591 0.000286900 -0.000068670 9 6 -0.000437971 -0.000322567 0.000098327 10 1 0.000004555 0.000045554 -0.000026861 11 6 0.001192617 -0.000748905 0.000936201 12 1 -0.000316089 -0.000301437 0.000073755 13 1 0.000159046 0.000477178 -0.000182475 14 6 0.001217383 -0.001071467 -0.000754611 15 1 0.000157193 0.000564421 -0.000010724 16 1 -0.000335591 -0.000286900 0.000068670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001217383 RMS 0.000555018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726432 RMS 0.000310902 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 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06609 0.01088 0.01306 0.01574 0.01624 Eigenvalues --- 0.01909 0.02373 0.03387 0.03645 0.03735 Eigenvalues --- 0.04001 0.04278 0.05345 0.05580 0.05865 Eigenvalues --- 0.06215 0.06371 0.06438 0.06814 0.07018 Eigenvalues --- 0.07039 0.07587 0.11882 0.13917 0.13953 Eigenvalues --- 0.14725 0.15217 0.17400 0.38024 0.38982 Eigenvalues --- 0.39031 0.39592 0.39708 0.39797 0.39849 Eigenvalues --- 0.40290 0.40335 0.40512 0.40515 0.49502 Eigenvalues --- 0.53234 0.59073 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D4 D1 1 0.55835 -0.55835 -0.15091 -0.15091 -0.14279 D32 R12 R3 R2 R11 1 -0.14279 -0.14200 0.14200 -0.14052 0.14052 RFO step: Lambda0=0.000000000D+00 Lambda=-1.07583091D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00566021 RMS(Int)= 0.00002616 Iteration 2 RMS(Cart)= 0.00002551 RMS(Int)= 0.00000992 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000992 ClnCor: largest displacement from symmetrization is 7.55D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00001 0.00000 0.00012 0.00012 2.03317 R2 2.62297 0.00073 0.00000 0.00180 0.00180 2.62477 R3 2.62285 0.00071 0.00000 0.00182 0.00182 2.62467 R4 2.03295 0.00007 0.00000 0.00025 0.00025 2.03321 R5 2.02952 0.00013 0.00000 0.00067 0.00067 2.03019 R6 3.83658 -0.00069 0.00000 -0.01496 -0.01496 3.82162 R7 2.02954 0.00012 0.00000 0.00067 0.00067 2.03020 R8 2.03297 0.00007 0.00000 0.00023 0.00023 2.03320 R9 3.83658 -0.00069 0.00000 -0.01496 -0.01496 3.82162 R10 2.03305 0.00001 0.00000 0.00012 0.00012 2.03317 R11 2.62297 0.00073 0.00000 0.00180 0.00180 2.62477 R12 2.62285 0.00071 0.00000 0.00182 0.00182 2.62467 R13 2.03295 0.00007 0.00000 0.00025 0.00025 2.03321 R14 2.02952 0.00013 0.00000 0.00067 0.00067 2.03019 R15 2.02954 0.00012 0.00000 0.00067 0.00067 2.03020 R16 2.03297 0.00007 0.00000 0.00023 0.00023 2.03320 A1 2.06346 -0.00012 0.00000 -0.00259 -0.00259 2.06086 A2 2.06367 -0.00012 0.00000 -0.00261 -0.00262 2.06104 A3 2.10349 0.00028 0.00000 0.00251 0.00250 2.10599 A4 2.07986 0.00014 0.00000 -0.00222 -0.00223 2.07763 A5 2.07585 -0.00021 0.00000 -0.00231 -0.00235 2.07351 A6 1.77753 -0.00024 0.00000 0.00029 0.00029 1.77782 A7 1.98586 0.00005 0.00000 0.00017 0.00017 1.98604 A8 1.75950 -0.00040 0.00000 -0.00475 -0.00475 1.75475 A9 1.67283 0.00068 0.00000 0.01274 0.01274 1.68557 A10 2.07602 -0.00022 0.00000 -0.00295 -0.00298 2.07304 A11 2.07999 0.00015 0.00000 -0.00207 -0.00209 2.07791 A12 1.77858 -0.00037 0.00000 -0.00052 -0.00052 1.77806 A13 1.98554 0.00006 0.00000 0.00029 0.00029 1.98583 A14 1.67214 0.00071 0.00000 0.01376 0.01377 1.68591 A15 1.75908 -0.00030 0.00000 -0.00422 -0.00422 1.75486 A16 2.06346 -0.00012 0.00000 -0.00259 -0.00259 2.06086 A17 2.06367 -0.00012 0.00000 -0.00261 -0.00262 2.06104 A18 2.10349 0.00028 0.00000 0.00251 0.00250 2.10599 A19 1.77753 -0.00024 0.00000 0.00029 0.00029 1.77782 A20 1.75950 -0.00040 0.00000 -0.00475 -0.00475 1.75475 A21 1.67283 0.00068 0.00000 0.01274 0.01274 1.68557 A22 2.07986 0.00014 0.00000 -0.00222 -0.00223 2.07763 A23 2.07585 -0.00021 0.00000 -0.00231 -0.00235 2.07351 A24 1.98586 0.00005 0.00000 0.00017 0.00017 1.98604 A25 1.77858 -0.00037 0.00000 -0.00052 -0.00052 1.77806 A26 1.67214 0.00071 0.00000 0.01376 0.01377 1.68591 A27 1.75908 -0.00030 0.00000 -0.00422 -0.00422 1.75486 A28 2.07602 -0.00022 0.00000 -0.00295 -0.00298 2.07304 A29 2.07999 0.00015 0.00000 -0.00207 -0.00209 2.07791 A30 1.98554 0.00006 0.00000 0.00029 0.00029 1.98583 D1 0.31460 -0.00019 0.00000 0.00189 0.00189 0.31649 D2 2.87585 -0.00020 0.00000 -0.00617 -0.00617 2.86968 D3 -1.59945 0.00039 0.00000 0.00843 0.00842 -1.59103 D4 3.10765 -0.00009 0.00000 -0.00725 -0.00725 3.10040 D5 -0.61429 -0.00009 0.00000 -0.01531 -0.01530 -0.62960 D6 1.19359 0.00050 0.00000 -0.00071 -0.00071 1.19288 D7 -2.87655 0.00023 0.00000 0.00710 0.00710 -2.86945 D8 -0.31544 0.00023 0.00000 -0.00161 -0.00161 -0.31705 D9 1.59886 -0.00032 0.00000 -0.00799 -0.00798 1.59087 D10 0.61363 0.00012 0.00000 0.01624 0.01623 0.62986 D11 -3.10845 0.00012 0.00000 0.00752 0.00752 -3.10093 D12 -1.19415 -0.00043 0.00000 0.00114 0.00115 -1.19300 D13 -0.95877 0.00006 0.00000 0.00267 0.00266 -0.95611 D14 1.15728 -0.00003 0.00000 0.00368 0.00368 1.16096 D15 -3.10873 0.00015 0.00000 0.00670 0.00669 -3.10204 D16 -3.10836 0.00015 0.00000 0.00675 0.00674 -3.10162 D17 -0.99231 0.00005 0.00000 0.00776 0.00777 -0.98454 D18 1.02486 0.00023 0.00000 0.01078 0.01077 1.03564 D19 1.15706 0.00000 0.00000 0.00423 0.00423 1.16129 D20 -3.01008 -0.00010 0.00000 0.00524 0.00526 -3.00482 D21 -0.99291 0.00008 0.00000 0.00826 0.00826 -0.98464 D22 0.95877 -0.00006 0.00000 -0.00267 -0.00266 0.95611 D23 3.10836 -0.00015 0.00000 -0.00675 -0.00674 3.10162 D24 -1.15706 0.00000 0.00000 -0.00423 -0.00423 -1.16129 D25 -1.15728 0.00003 0.00000 -0.00368 -0.00368 -1.16096 D26 0.99231 -0.00005 0.00000 -0.00776 -0.00777 0.98454 D27 3.01008 0.00010 0.00000 -0.00524 -0.00526 3.00482 D28 3.10873 -0.00015 0.00000 -0.00670 -0.00669 3.10204 D29 -1.02486 -0.00023 0.00000 -0.01078 -0.01077 -1.03564 D30 0.99291 -0.00008 0.00000 -0.00826 -0.00826 0.98464 D31 1.59945 -0.00039 0.00000 -0.00843 -0.00842 1.59103 D32 -0.31460 0.00019 0.00000 -0.00189 -0.00189 -0.31649 D33 -2.87585 0.00020 0.00000 0.00617 0.00617 -2.86968 D34 -1.19359 -0.00050 0.00000 0.00071 0.00071 -1.19288 D35 -3.10765 0.00009 0.00000 0.00725 0.00725 -3.10040 D36 0.61429 0.00009 0.00000 0.01531 0.01530 0.62960 D37 -1.59886 0.00032 0.00000 0.00799 0.00798 -1.59087 D38 2.87655 -0.00023 0.00000 -0.00710 -0.00710 2.86945 D39 0.31544 -0.00023 0.00000 0.00161 0.00161 0.31705 D40 1.19415 0.00043 0.00000 -0.00114 -0.00115 1.19300 D41 -0.61363 -0.00012 0.00000 -0.01624 -0.01623 -0.62986 D42 3.10845 -0.00012 0.00000 -0.00752 -0.00752 3.10093 Item Value Threshold Converged? Maximum Force 0.000726 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 0.012364 0.001800 NO RMS Displacement 0.005651 0.001200 NO Predicted change in Energy=-5.400351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421080 -1.346509 0.286989 2 1 0 1.458874 -1.624358 0.344966 3 6 0 -0.155052 -1.229457 -0.971422 4 1 0 0.331681 -1.689473 -1.813498 5 1 0 -1.226225 -1.205212 -1.050071 6 6 0 -0.152143 -0.725270 1.389059 7 1 0 -1.223191 -0.670929 1.453127 8 1 0 0.336315 -0.801592 2.344671 9 6 0 -0.421080 1.346509 -0.286989 10 1 0 -1.458874 1.624358 -0.344966 11 6 0 0.155052 1.229457 0.971422 12 1 0 -0.331681 1.689473 1.813498 13 1 0 1.226225 1.205212 1.050071 14 6 0 0.152143 0.725270 -1.389059 15 1 0 1.223191 0.670929 -1.453127 16 1 0 -0.336315 0.801592 -2.344671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075908 0.000000 3 C 1.388966 2.119807 0.000000 4 H 2.130179 2.435933 1.075926 0.000000 5 H 2.126337 3.054762 1.074330 1.801222 0.000000 6 C 1.388914 2.119874 2.413728 3.379371 2.708017 7 H 2.126008 3.054590 2.707639 3.758443 2.559584 8 H 2.130300 2.436372 3.379495 4.251909 3.758819 9 C 2.879415 3.572065 2.678586 3.480527 2.782415 10 H 3.572065 4.420794 3.199478 4.042790 2.925366 11 C 2.678586 3.199478 3.149137 4.038209 3.452822 12 H 3.480527 4.042790 4.038209 5.001243 4.168866 13 H 2.782415 2.925366 3.452822 4.168866 4.029300 14 C 2.678382 3.199240 2.022312 2.458326 2.396158 15 H 2.782344 2.925239 2.396468 2.548756 3.111591 16 H 3.480463 4.042534 2.458421 2.633205 2.548567 6 7 8 9 10 6 C 0.000000 7 H 1.074337 0.000000 8 H 1.075923 1.801106 0.000000 9 C 2.678382 2.782344 3.480463 0.000000 10 H 3.199240 2.925239 4.042534 1.075908 0.000000 11 C 2.022312 2.396468 2.458421 1.388966 2.119807 12 H 2.458326 2.548756 2.633205 2.130179 2.435933 13 H 2.396158 3.111591 2.548567 2.126337 3.054762 14 C 3.148745 3.452381 4.038065 1.388914 2.119874 15 H 3.452381 4.028855 4.168709 2.126008 3.054590 16 H 4.038065 4.168709 5.001256 2.130300 2.436372 11 12 13 14 15 11 C 0.000000 12 H 1.075926 0.000000 13 H 1.074330 1.801222 0.000000 14 C 2.413728 3.379371 2.708017 0.000000 15 H 2.707639 3.758443 2.559584 1.074337 0.000000 16 H 3.379495 4.251909 3.758819 1.075923 1.801106 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421080 -1.346509 0.286989 2 1 0 1.458874 -1.624358 0.344966 3 6 0 -0.155052 -1.229457 -0.971422 4 1 0 0.331681 -1.689473 -1.813498 5 1 0 -1.226225 -1.205212 -1.050071 6 6 0 -0.152143 -0.725270 1.389059 7 1 0 -1.223191 -0.670929 1.453127 8 1 0 0.336315 -0.801592 2.344671 9 6 0 -0.421080 1.346509 -0.286989 10 1 0 -1.458874 1.624358 -0.344966 11 6 0 0.155052 1.229457 0.971422 12 1 0 -0.331681 1.689473 1.813498 13 1 0 1.226225 1.205212 1.050071 14 6 0 0.152143 0.725270 -1.389059 15 1 0 1.223191 0.670929 -1.453127 16 1 0 -0.336315 0.801592 -2.344671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5878096 4.0295858 2.4684901 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6901694848 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.95D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\CB Ts Berny(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000030 0.000207 0.000988 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.619311486 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0017 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 0.001288746 0.000077745 -0.000055592 2 1 0.000054916 -0.000065400 0.000019913 3 6 -0.000486328 0.000097826 0.000076094 4 1 0.000087062 -0.000033910 0.000041748 5 1 -0.000000135 0.000348614 -0.000143967 6 6 -0.000575898 0.000005683 -0.000059480 7 1 -0.000004117 0.000423113 0.000001683 8 1 0.000119694 -0.000041746 -0.000038737 9 6 -0.001288746 -0.000077745 0.000055592 10 1 -0.000054916 0.000065400 -0.000019913 11 6 0.000486328 -0.000097826 -0.000076094 12 1 -0.000087062 0.000033910 -0.000041748 13 1 0.000000135 -0.000348614 0.000143967 14 6 0.000575898 -0.000005683 0.000059480 15 1 0.000004117 -0.000423113 -0.000001683 16 1 -0.000119694 0.000041746 0.000038737 ------------------------------------------------------------------- Cartesian Forces: Max 0.001288746 RMS 0.000330034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445502 RMS 0.000169837 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06606 0.00800 0.01088 0.01573 0.01653 Eigenvalues --- 0.01861 0.02371 0.03386 0.03643 0.03731 Eigenvalues --- 0.03997 0.04275 0.05346 0.05572 0.06169 Eigenvalues --- 0.06216 0.06372 0.06440 0.06811 0.07038 Eigenvalues --- 0.07589 0.07951 0.12078 0.13883 0.13907 Eigenvalues --- 0.14730 0.15357 0.17386 0.38029 0.38988 Eigenvalues --- 0.39030 0.39592 0.39708 0.39800 0.39849 Eigenvalues --- 0.40290 0.40335 0.40512 0.40515 0.49491 Eigenvalues --- 0.53232 0.59065 Eigenvectors required to have negative eigenvalues: R9 R6 D4 D35 D32 1 -0.55844 0.55844 -0.15081 -0.15081 -0.14260 D1 R12 R3 R2 R11 1 -0.14260 -0.14185 0.14185 -0.14042 0.14042 RFO step: Lambda0=0.000000000D+00 Lambda=-2.63626688D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00323596 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000366 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 ClnCor: largest displacement from symmetrization is 9.69D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 0.00007 0.00000 -0.00002 -0.00002 2.03315 R2 2.62477 0.00022 0.00000 0.00107 0.00107 2.62584 R3 2.62467 0.00027 0.00000 0.00122 0.00122 2.62589 R4 2.03321 0.00002 0.00000 0.00032 0.00032 2.03353 R5 2.03019 0.00002 0.00000 -0.00017 -0.00017 2.03002 R6 3.82162 -0.00045 0.00000 -0.01154 -0.01154 3.81007 R7 2.03020 0.00003 0.00000 -0.00017 -0.00017 2.03003 R8 2.03320 0.00002 0.00000 0.00035 0.00035 2.03355 R9 3.82162 -0.00045 0.00000 -0.01154 -0.01154 3.81007 R10 2.03317 0.00007 0.00000 -0.00002 -0.00002 2.03315 R11 2.62477 0.00022 0.00000 0.00107 0.00107 2.62584 R12 2.62467 0.00027 0.00000 0.00122 0.00122 2.62589 R13 2.03321 0.00002 0.00000 0.00032 0.00032 2.03353 R14 2.03019 0.00002 0.00000 -0.00017 -0.00017 2.03002 R15 2.03020 0.00003 0.00000 -0.00017 -0.00017 2.03003 R16 2.03320 0.00002 0.00000 0.00035 0.00035 2.03355 A1 2.06086 0.00018 0.00000 0.00141 0.00141 2.06227 A2 2.06104 0.00017 0.00000 0.00123 0.00123 2.06227 A3 2.10599 -0.00034 0.00000 -0.00289 -0.00289 2.10310 A4 2.07763 -0.00019 0.00000 -0.00285 -0.00285 2.07478 A5 2.07351 0.00025 0.00000 0.00285 0.00285 2.07635 A6 1.77782 0.00009 0.00000 0.00218 0.00218 1.78000 A7 1.98604 0.00004 0.00000 -0.00015 -0.00015 1.98589 A8 1.75475 0.00003 0.00000 0.00100 0.00100 1.75575 A9 1.68557 -0.00029 0.00000 -0.00296 -0.00296 1.68262 A10 2.07304 0.00028 0.00000 0.00353 0.00353 2.07656 A11 2.07791 -0.00021 0.00000 -0.00310 -0.00310 2.07481 A12 1.77806 0.00007 0.00000 0.00197 0.00197 1.78003 A13 1.98583 0.00005 0.00000 0.00000 0.00000 1.98583 A14 1.68591 -0.00032 0.00000 -0.00360 -0.00360 1.68231 A15 1.75486 0.00004 0.00000 0.00084 0.00084 1.75570 A16 2.06086 0.00018 0.00000 0.00141 0.00141 2.06227 A17 2.06104 0.00017 0.00000 0.00123 0.00123 2.06227 A18 2.10599 -0.00034 0.00000 -0.00289 -0.00289 2.10310 A19 1.77782 0.00009 0.00000 0.00218 0.00218 1.78000 A20 1.75475 0.00003 0.00000 0.00100 0.00100 1.75575 A21 1.68557 -0.00029 0.00000 -0.00296 -0.00296 1.68262 A22 2.07763 -0.00019 0.00000 -0.00285 -0.00285 2.07478 A23 2.07351 0.00025 0.00000 0.00285 0.00285 2.07635 A24 1.98604 0.00004 0.00000 -0.00015 -0.00015 1.98589 A25 1.77806 0.00007 0.00000 0.00197 0.00197 1.78003 A26 1.68591 -0.00032 0.00000 -0.00360 -0.00360 1.68231 A27 1.75486 0.00004 0.00000 0.00084 0.00084 1.75570 A28 2.07304 0.00028 0.00000 0.00353 0.00353 2.07656 A29 2.07791 -0.00021 0.00000 -0.00310 -0.00310 2.07481 A30 1.98583 0.00005 0.00000 0.00000 0.00000 1.98583 D1 0.31649 -0.00006 0.00000 -0.00072 -0.00073 0.31576 D2 2.86968 0.00013 0.00000 -0.00104 -0.00104 2.86864 D3 -1.59103 -0.00008 0.00000 -0.00220 -0.00220 -1.59323 D4 3.10040 0.00003 0.00000 -0.00122 -0.00122 3.09918 D5 -0.62960 0.00022 0.00000 -0.00154 -0.00154 -0.63113 D6 1.19288 0.00001 0.00000 -0.00270 -0.00270 1.19018 D7 -2.86945 -0.00015 0.00000 0.00053 0.00053 -2.86892 D8 -0.31705 0.00008 0.00000 0.00132 0.00132 -0.31574 D9 1.59087 0.00009 0.00000 0.00235 0.00234 1.59322 D10 0.62986 -0.00024 0.00000 0.00099 0.00099 0.63085 D11 -3.10093 -0.00001 0.00000 0.00178 0.00178 -3.09915 D12 -1.19300 0.00000 0.00000 0.00281 0.00281 -1.19020 D13 -0.95611 -0.00031 0.00000 -0.00149 -0.00149 -0.95760 D14 1.16096 -0.00009 0.00000 0.00161 0.00161 1.16257 D15 -3.10204 -0.00012 0.00000 0.00084 0.00085 -3.10120 D16 -3.10162 -0.00015 0.00000 0.00044 0.00044 -3.10118 D17 -0.98454 0.00007 0.00000 0.00354 0.00353 -0.98101 D18 1.03564 0.00004 0.00000 0.00277 0.00277 1.03841 D19 1.16129 -0.00012 0.00000 0.00115 0.00115 1.16244 D20 -3.00482 0.00010 0.00000 0.00425 0.00425 -3.00057 D21 -0.98464 0.00007 0.00000 0.00349 0.00349 -0.98116 D22 0.95611 0.00031 0.00000 0.00149 0.00149 0.95760 D23 3.10162 0.00015 0.00000 -0.00044 -0.00044 3.10118 D24 -1.16129 0.00012 0.00000 -0.00115 -0.00115 -1.16244 D25 -1.16096 0.00009 0.00000 -0.00161 -0.00161 -1.16257 D26 0.98454 -0.00007 0.00000 -0.00354 -0.00353 0.98101 D27 3.00482 -0.00010 0.00000 -0.00425 -0.00425 3.00057 D28 3.10204 0.00012 0.00000 -0.00084 -0.00085 3.10120 D29 -1.03564 -0.00004 0.00000 -0.00277 -0.00277 -1.03841 D30 0.98464 -0.00007 0.00000 -0.00349 -0.00349 0.98116 D31 1.59103 0.00008 0.00000 0.00220 0.00220 1.59323 D32 -0.31649 0.00006 0.00000 0.00072 0.00073 -0.31576 D33 -2.86968 -0.00013 0.00000 0.00104 0.00104 -2.86864 D34 -1.19288 -0.00001 0.00000 0.00270 0.00270 -1.19018 D35 -3.10040 -0.00003 0.00000 0.00122 0.00122 -3.09918 D36 0.62960 -0.00022 0.00000 0.00154 0.00154 0.63113 D37 -1.59087 -0.00009 0.00000 -0.00235 -0.00234 -1.59322 D38 2.86945 0.00015 0.00000 -0.00053 -0.00053 2.86892 D39 0.31705 -0.00008 0.00000 -0.00132 -0.00132 0.31574 D40 1.19300 0.00000 0.00000 -0.00281 -0.00281 1.19020 D41 -0.62986 0.00024 0.00000 -0.00099 -0.00099 -0.63085 D42 3.10093 0.00001 0.00000 -0.00178 -0.00178 3.09915 Item Value Threshold Converged? Maximum Force 0.000446 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.011531 0.001800 NO RMS Displacement 0.003236 0.001200 NO Predicted change in Energy=-1.319298D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422995 -1.346245 0.286881 2 1 0 1.460087 -1.626516 0.345530 3 6 0 -0.153739 -1.226386 -0.971618 4 1 0 0.334141 -1.687119 -1.812857 5 1 0 -1.224588 -1.200267 -1.052810 6 6 0 -0.151065 -0.722664 1.388007 7 1 0 -1.221731 -0.664827 1.453854 8 1 0 0.338856 -0.799917 2.343003 9 6 0 -0.422995 1.346245 -0.286881 10 1 0 -1.460087 1.626516 -0.345530 11 6 0 0.153739 1.226386 0.971618 12 1 0 -0.334141 1.687119 1.812857 13 1 0 1.224588 1.200267 1.052810 14 6 0 0.151065 0.722664 -1.388007 15 1 0 1.221731 0.664827 -1.453854 16 1 0 -0.338856 0.799917 -2.343003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075895 0.000000 3 C 1.389535 2.121183 0.000000 4 H 2.129082 2.435171 1.076097 0.000000 5 H 2.128523 3.056881 1.074240 1.801203 0.000000 6 C 1.389559 2.121206 2.412793 3.378036 2.708901 7 H 2.128680 3.057021 2.709035 3.759949 2.563214 8 H 2.129129 2.435225 3.378052 4.249508 3.759811 9 C 2.880000 3.575366 2.675779 3.478959 2.777395 10 H 3.575366 4.425742 3.199622 4.043820 2.923424 11 C 2.675779 3.199622 3.144328 4.034149 3.447715 12 H 3.478959 4.043820 4.034149 4.997788 4.164366 13 H 2.777395 2.923424 3.447715 4.164366 4.024259 14 C 2.675739 3.199584 2.016205 2.453787 2.387979 15 H 2.777147 2.923157 2.387710 2.539360 3.102240 16 H 3.478896 4.043758 2.453746 2.630462 2.539657 6 7 8 9 10 6 C 0.000000 7 H 1.074248 0.000000 8 H 1.076107 1.801185 0.000000 9 C 2.675739 2.777147 3.478896 0.000000 10 H 3.199584 2.923157 4.043758 1.075895 0.000000 11 C 2.016205 2.387710 2.453746 1.389535 2.121183 12 H 2.453787 2.539360 2.630462 2.129082 2.435171 13 H 2.387979 3.102240 2.539657 2.128523 3.056881 14 C 3.144282 3.447590 4.034099 1.389559 2.121206 15 H 3.447590 4.024084 4.164260 2.128680 3.057021 16 H 4.034099 4.164260 4.997740 2.129129 2.435225 11 12 13 14 15 11 C 0.000000 12 H 1.076097 0.000000 13 H 1.074240 1.801203 0.000000 14 C 2.412793 3.378036 2.708901 0.000000 15 H 2.709035 3.759949 2.563214 1.074248 0.000000 16 H 3.378052 4.249508 3.759811 1.076107 1.801185 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.422995 -1.346245 0.286881 2 1 0 1.460087 -1.626516 0.345530 3 6 0 -0.153739 -1.226386 -0.971618 4 1 0 0.334141 -1.687119 -1.812857 5 1 0 -1.224588 -1.200267 -1.052810 6 6 0 -0.151065 -0.722664 1.388007 7 1 0 -1.221731 -0.664827 1.453854 8 1 0 0.338856 -0.799917 2.343003 9 6 0 -0.422995 1.346245 -0.286881 10 1 0 -1.460087 1.626516 -0.345530 11 6 0 0.153739 1.226386 0.971618 12 1 0 -0.334141 1.687119 1.812857 13 1 0 1.224588 1.200267 1.052810 14 6 0 0.151065 0.722664 -1.388007 15 1 0 1.221731 0.664827 -1.453854 16 1 0 -0.338856 0.799917 -2.343003 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908907 4.0401139 2.4728966 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8159141680 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.98D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\CB Ts Berny(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000019 -0.000039 -0.000279 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.619314459 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0017 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 -0.000165460 0.000517973 -0.000086593 2 1 -0.000034328 -0.000000756 0.000004308 3 6 -0.000043543 -0.000393484 -0.000118599 4 1 -0.000122632 -0.000002630 -0.000062668 5 1 -0.000011385 -0.000092219 0.000176319 6 6 -0.000020133 -0.000285641 0.000274145 7 1 -0.000005647 -0.000188180 -0.000136137 8 1 -0.000122999 0.000016620 0.000050153 9 6 0.000165460 -0.000517973 0.000086593 10 1 0.000034328 0.000000756 -0.000004308 11 6 0.000043543 0.000393484 0.000118599 12 1 0.000122632 0.000002630 0.000062668 13 1 0.000011385 0.000092219 -0.000176319 14 6 0.000020133 0.000285641 -0.000274145 15 1 0.000005647 0.000188180 0.000136137 16 1 0.000122999 -0.000016620 -0.000050153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000517973 RMS 0.000178291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257216 RMS 0.000101631 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06605 0.01088 0.01164 0.01573 0.01645 Eigenvalues --- 0.01973 0.02371 0.03385 0.03642 0.03733 Eigenvalues --- 0.03996 0.04347 0.05344 0.05572 0.06181 Eigenvalues --- 0.06214 0.06372 0.06439 0.06808 0.07036 Eigenvalues --- 0.07588 0.09265 0.12390 0.13879 0.13898 Eigenvalues --- 0.14783 0.16271 0.17361 0.38019 0.39003 Eigenvalues --- 0.39030 0.39592 0.39708 0.39816 0.39849 Eigenvalues --- 0.40290 0.40335 0.40512 0.40515 0.49494 Eigenvalues --- 0.53237 0.59064 Eigenvectors required to have negative eigenvalues: R9 R6 D4 D35 D32 1 -0.55856 0.55856 -0.15066 -0.15066 -0.14244 D1 R3 R12 R11 R2 1 -0.14244 0.14192 -0.14192 0.14050 -0.14050 RFO step: Lambda0=0.000000000D+00 Lambda=-1.38943014D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00207700 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 ClnCor: largest displacement from symmetrization is 3.36D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03315 -0.00003 0.00000 -0.00003 -0.00003 2.03311 R2 2.62584 -0.00001 0.00000 -0.00068 -0.00068 2.62517 R3 2.62589 -0.00005 0.00000 -0.00073 -0.00073 2.62516 R4 2.03353 -0.00001 0.00000 -0.00022 -0.00022 2.03331 R5 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R6 3.81007 0.00026 0.00000 0.00967 0.00967 3.81975 R7 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R8 2.03355 -0.00001 0.00000 -0.00023 -0.00023 2.03332 R9 3.81007 0.00026 0.00000 0.00967 0.00967 3.81975 R10 2.03315 -0.00003 0.00000 -0.00003 -0.00003 2.03311 R11 2.62584 -0.00001 0.00000 -0.00068 -0.00068 2.62517 R12 2.62589 -0.00005 0.00000 -0.00073 -0.00073 2.62516 R13 2.03353 -0.00001 0.00000 -0.00022 -0.00022 2.03331 R14 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R15 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R16 2.03355 -0.00001 0.00000 -0.00023 -0.00023 2.03332 A1 2.06227 -0.00008 0.00000 0.00010 0.00010 2.06238 A2 2.06227 -0.00008 0.00000 0.00016 0.00016 2.06244 A3 2.10310 0.00020 0.00000 0.00067 0.00067 2.10377 A4 2.07478 0.00013 0.00000 0.00224 0.00224 2.07702 A5 2.07635 -0.00013 0.00000 -0.00122 -0.00122 2.07513 A6 1.78000 -0.00013 0.00000 -0.00190 -0.00190 1.77811 A7 1.98589 -0.00002 0.00000 0.00067 0.00067 1.98656 A8 1.75575 -0.00003 0.00000 -0.00082 -0.00082 1.75493 A9 1.68262 0.00020 0.00000 -0.00030 -0.00030 1.68231 A10 2.07656 -0.00015 0.00000 -0.00146 -0.00146 2.07511 A11 2.07481 0.00013 0.00000 0.00229 0.00229 2.07710 A12 1.78003 -0.00013 0.00000 -0.00181 -0.00181 1.77821 A13 1.98583 -0.00001 0.00000 0.00064 0.00063 1.98647 A14 1.68231 0.00022 0.00000 -0.00006 -0.00006 1.68225 A15 1.75570 -0.00002 0.00000 -0.00075 -0.00075 1.75495 A16 2.06227 -0.00008 0.00000 0.00010 0.00010 2.06238 A17 2.06227 -0.00008 0.00000 0.00016 0.00016 2.06244 A18 2.10310 0.00020 0.00000 0.00067 0.00067 2.10377 A19 1.78000 -0.00013 0.00000 -0.00190 -0.00190 1.77811 A20 1.75575 -0.00003 0.00000 -0.00082 -0.00082 1.75493 A21 1.68262 0.00020 0.00000 -0.00030 -0.00030 1.68231 A22 2.07478 0.00013 0.00000 0.00224 0.00224 2.07702 A23 2.07635 -0.00013 0.00000 -0.00122 -0.00122 2.07513 A24 1.98589 -0.00002 0.00000 0.00067 0.00067 1.98656 A25 1.78003 -0.00013 0.00000 -0.00181 -0.00181 1.77821 A26 1.68231 0.00022 0.00000 -0.00006 -0.00006 1.68225 A27 1.75570 -0.00002 0.00000 -0.00075 -0.00075 1.75495 A28 2.07656 -0.00015 0.00000 -0.00146 -0.00146 2.07511 A29 2.07481 0.00013 0.00000 0.00229 0.00229 2.07710 A30 1.98583 -0.00001 0.00000 0.00064 0.00063 1.98647 D1 0.31576 -0.00001 0.00000 -0.00095 -0.00095 0.31481 D2 2.86864 -0.00006 0.00000 0.00235 0.00235 2.87099 D3 -1.59323 0.00006 0.00000 0.00037 0.00037 -1.59286 D4 3.09918 0.00009 0.00000 0.00200 0.00200 3.10118 D5 -0.63113 0.00005 0.00000 0.00531 0.00531 -0.62583 D6 1.19018 0.00016 0.00000 0.00332 0.00332 1.19350 D7 -2.86892 0.00008 0.00000 -0.00216 -0.00215 -2.87108 D8 -0.31574 0.00001 0.00000 0.00073 0.00073 -0.31501 D9 1.59322 -0.00005 0.00000 -0.00042 -0.00042 1.59279 D10 0.63085 -0.00003 0.00000 -0.00510 -0.00510 0.62575 D11 -3.09915 -0.00010 0.00000 -0.00221 -0.00221 -3.10136 D12 -1.19020 -0.00016 0.00000 -0.00336 -0.00336 -1.19356 D13 -0.95760 0.00011 0.00000 -0.00078 -0.00077 -0.95837 D14 1.16257 -0.00001 0.00000 -0.00281 -0.00281 1.15977 D15 -3.10120 0.00003 0.00000 -0.00232 -0.00232 -3.10352 D16 -3.10118 0.00003 0.00000 -0.00221 -0.00221 -3.10339 D17 -0.98101 -0.00009 0.00000 -0.00424 -0.00424 -0.98525 D18 1.03841 -0.00005 0.00000 -0.00376 -0.00376 1.03465 D19 1.16244 0.00000 0.00000 -0.00265 -0.00265 1.15979 D20 -3.00057 -0.00012 0.00000 -0.00468 -0.00468 -3.00526 D21 -0.98116 -0.00008 0.00000 -0.00420 -0.00420 -0.98536 D22 0.95760 -0.00011 0.00000 0.00078 0.00077 0.95837 D23 3.10118 -0.00003 0.00000 0.00221 0.00221 3.10339 D24 -1.16244 0.00000 0.00000 0.00265 0.00265 -1.15979 D25 -1.16257 0.00001 0.00000 0.00281 0.00281 -1.15977 D26 0.98101 0.00009 0.00000 0.00424 0.00424 0.98525 D27 3.00057 0.00012 0.00000 0.00468 0.00468 3.00526 D28 3.10120 -0.00003 0.00000 0.00232 0.00232 3.10352 D29 -1.03841 0.00005 0.00000 0.00376 0.00376 -1.03465 D30 0.98116 0.00008 0.00000 0.00420 0.00420 0.98536 D31 1.59323 -0.00006 0.00000 -0.00037 -0.00037 1.59286 D32 -0.31576 0.00001 0.00000 0.00095 0.00095 -0.31481 D33 -2.86864 0.00006 0.00000 -0.00235 -0.00235 -2.87099 D34 -1.19018 -0.00016 0.00000 -0.00332 -0.00332 -1.19350 D35 -3.09918 -0.00009 0.00000 -0.00200 -0.00200 -3.10118 D36 0.63113 -0.00005 0.00000 -0.00531 -0.00531 0.62583 D37 -1.59322 0.00005 0.00000 0.00042 0.00042 -1.59279 D38 2.86892 -0.00008 0.00000 0.00216 0.00215 2.87108 D39 0.31574 -0.00001 0.00000 -0.00073 -0.00073 0.31501 D40 1.19020 0.00016 0.00000 0.00336 0.00336 1.19356 D41 -0.63085 0.00003 0.00000 0.00510 0.00510 -0.62575 D42 3.09915 0.00010 0.00000 0.00221 0.00221 3.10136 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.005474 0.001800 NO RMS Displacement 0.002077 0.001200 NO Predicted change in Energy=-6.946835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423334 -1.346344 0.286923 2 1 0 1.460702 -1.625580 0.345303 3 6 0 -0.154314 -1.228870 -0.970987 4 1 0 0.332012 -1.688782 -1.813424 5 1 0 -1.225302 -1.201746 -1.049913 6 6 0 -0.151562 -0.725080 1.388436 7 1 0 -1.222392 -0.667529 1.451728 8 1 0 0.336711 -0.801138 2.344232 9 6 0 -0.423334 1.346344 -0.286923 10 1 0 -1.460702 1.625580 -0.345303 11 6 0 0.154314 1.228870 0.970987 12 1 0 -0.332012 1.688782 1.813424 13 1 0 1.225302 1.201746 1.049913 14 6 0 0.151562 0.725080 -1.388436 15 1 0 1.222392 0.667529 -1.451728 16 1 0 -0.336711 0.801138 -2.344232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075878 0.000000 3 C 1.389178 2.120913 0.000000 4 H 2.130039 2.436809 1.075980 0.000000 5 H 2.127450 3.056286 1.074235 1.801494 0.000000 6 C 1.389174 2.120948 2.412610 3.378532 2.706599 7 H 2.127434 3.056310 2.706555 3.757705 2.558047 8 H 2.130087 2.436960 3.378570 4.251358 3.757738 9 C 2.880402 3.575141 2.678067 3.480337 2.778141 10 H 3.575141 4.425107 3.200939 4.044032 2.923295 11 C 2.678067 3.200939 3.147538 4.036981 3.448952 12 H 3.480337 4.044032 4.036981 5.000290 4.165552 13 H 2.778141 2.923295 3.448952 4.165552 4.023867 14 C 2.677964 3.200828 2.021323 2.457623 2.392282 15 H 2.777965 2.923091 2.392229 2.544760 3.105938 16 H 3.480277 4.043916 2.457642 2.632233 2.544877 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.075984 1.801449 0.000000 9 C 2.677964 2.777965 3.480277 0.000000 10 H 3.200828 2.923091 4.043916 1.075878 0.000000 11 C 2.021323 2.392229 2.457642 1.389178 2.120913 12 H 2.457623 2.544760 2.632233 2.130039 2.436809 13 H 2.392282 3.105938 2.544877 2.127450 3.056286 14 C 3.147359 3.448716 4.036884 1.389174 2.120948 15 H 3.448716 4.023606 4.165420 2.127434 3.056310 16 H 4.036884 4.165420 5.000248 2.130087 2.436960 11 12 13 14 15 11 C 0.000000 12 H 1.075980 0.000000 13 H 1.074235 1.801494 0.000000 14 C 2.412610 3.378532 2.706599 0.000000 15 H 2.706555 3.757705 2.558047 1.074242 0.000000 16 H 3.378570 4.251358 3.757738 1.075984 1.801449 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423334 -1.346344 0.286923 2 1 0 1.460702 -1.625580 0.345303 3 6 0 -0.154314 -1.228870 -0.970987 4 1 0 0.332012 -1.688782 -1.813424 5 1 0 -1.225302 -1.201746 -1.049913 6 6 0 -0.151562 -0.725080 1.388436 7 1 0 -1.222392 -0.667529 1.451728 8 1 0 0.336711 -0.801138 2.344232 9 6 0 -0.423334 1.346344 -0.286923 10 1 0 -1.460702 1.625580 -0.345303 11 6 0 0.154314 1.228870 0.970987 12 1 0 -0.332012 1.688782 1.813424 13 1 0 1.225302 1.201746 1.049913 14 6 0 0.151562 0.725080 -1.388436 15 1 0 1.222392 0.667529 -1.451728 16 1 0 -0.336711 0.801138 -2.344232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904754 4.0307186 2.4700109 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7254451967 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.95D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\CB Ts Berny(1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000008 -0.000006 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.619321572 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0017 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 0.000190426 0.000193142 -0.000041987 2 1 -0.000002080 -0.000007728 0.000006029 3 6 -0.000150483 0.000078693 -0.000060934 4 1 -0.000013120 -0.000024239 0.000001700 5 1 -0.000004125 -0.000015730 0.000026160 6 6 -0.000164830 0.000090150 0.000043647 7 1 -0.000001994 -0.000028212 -0.000020517 8 1 -0.000003721 -0.000022321 0.000000813 9 6 -0.000190426 -0.000193142 0.000041987 10 1 0.000002080 0.000007728 -0.000006029 11 6 0.000150483 -0.000078693 0.000060934 12 1 0.000013120 0.000024239 -0.000001700 13 1 0.000004125 0.000015730 -0.000026160 14 6 0.000164830 -0.000090150 -0.000043647 15 1 0.000001994 0.000028212 0.000020517 16 1 0.000003721 0.000022321 -0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193142 RMS 0.000078694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120794 RMS 0.000034807 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 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06607 0.01088 0.01191 0.01573 0.01651 Eigenvalues --- 0.01974 0.02372 0.03384 0.03643 0.03734 Eigenvalues --- 0.03999 0.04353 0.05346 0.05575 0.06112 Eigenvalues --- 0.06215 0.06373 0.06440 0.06811 0.07038 Eigenvalues --- 0.07590 0.09452 0.10551 0.13890 0.13916 Eigenvalues --- 0.14792 0.16831 0.17383 0.38026 0.39004 Eigenvalues --- 0.39031 0.39592 0.39708 0.39816 0.39849 Eigenvalues --- 0.40290 0.40335 0.40512 0.40515 0.49495 Eigenvalues --- 0.53238 0.58963 Eigenvectors required to have negative eigenvalues: R9 R6 D4 D35 D1 1 -0.55842 0.55842 -0.15084 -0.15084 -0.14264 D32 R3 R12 R11 R2 1 -0.14264 0.14185 -0.14185 0.14042 -0.14042 RFO step: Lambda0=0.000000000D+00 Lambda=-1.10967866D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036997 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 7.16D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00000 0.00000 -0.00003 -0.00003 2.03309 R2 2.62517 0.00004 0.00000 0.00007 0.00007 2.62524 R3 2.62516 0.00004 0.00000 0.00007 0.00007 2.62523 R4 2.03331 0.00000 0.00000 0.00000 0.00000 2.03331 R5 2.03001 0.00000 0.00000 -0.00002 -0.00002 2.02999 R6 3.81975 -0.00012 0.00000 -0.00062 -0.00062 3.81912 R7 2.03002 0.00000 0.00000 -0.00003 -0.00003 2.02999 R8 2.03332 0.00000 0.00000 0.00000 0.00000 2.03331 R9 3.81975 -0.00012 0.00000 -0.00062 -0.00062 3.81912 R10 2.03311 0.00000 0.00000 -0.00003 -0.00003 2.03309 R11 2.62517 0.00004 0.00000 0.00007 0.00007 2.62524 R12 2.62516 0.00004 0.00000 0.00007 0.00007 2.62523 R13 2.03331 0.00000 0.00000 0.00000 0.00000 2.03331 R14 2.03001 0.00000 0.00000 -0.00002 -0.00002 2.02999 R15 2.03002 0.00000 0.00000 -0.00003 -0.00003 2.02999 R16 2.03332 0.00000 0.00000 0.00000 0.00000 2.03331 A1 2.06238 0.00001 0.00000 0.00025 0.00025 2.06263 A2 2.06244 0.00000 0.00000 0.00021 0.00021 2.06264 A3 2.10377 0.00001 0.00000 -0.00011 -0.00011 2.10366 A4 2.07702 0.00000 0.00000 -0.00010 -0.00010 2.07692 A5 2.07513 -0.00001 0.00000 -0.00014 -0.00014 2.07499 A6 1.77811 -0.00004 0.00000 -0.00044 -0.00044 1.77767 A7 1.98656 0.00000 0.00000 0.00012 0.00012 1.98667 A8 1.75493 0.00000 0.00000 0.00032 0.00032 1.75525 A9 1.68231 0.00006 0.00000 0.00037 0.00037 1.68268 A10 2.07511 0.00000 0.00000 -0.00009 -0.00009 2.07501 A11 2.07710 0.00000 0.00000 -0.00017 -0.00017 2.07693 A12 1.77821 -0.00005 0.00000 -0.00052 -0.00052 1.77769 A13 1.98647 0.00000 0.00000 0.00021 0.00021 1.98668 A14 1.68225 0.00006 0.00000 0.00038 0.00038 1.68263 A15 1.75495 0.00000 0.00000 0.00028 0.00028 1.75523 A16 2.06238 0.00001 0.00000 0.00025 0.00025 2.06263 A17 2.06244 0.00000 0.00000 0.00021 0.00021 2.06264 A18 2.10377 0.00001 0.00000 -0.00011 -0.00011 2.10366 A19 1.77811 -0.00004 0.00000 -0.00044 -0.00044 1.77767 A20 1.75493 0.00000 0.00000 0.00032 0.00032 1.75525 A21 1.68231 0.00006 0.00000 0.00037 0.00037 1.68268 A22 2.07702 0.00000 0.00000 -0.00010 -0.00010 2.07692 A23 2.07513 -0.00001 0.00000 -0.00014 -0.00014 2.07499 A24 1.98656 0.00000 0.00000 0.00012 0.00012 1.98667 A25 1.77821 -0.00005 0.00000 -0.00052 -0.00052 1.77769 A26 1.68225 0.00006 0.00000 0.00038 0.00038 1.68263 A27 1.75495 0.00000 0.00000 0.00028 0.00028 1.75523 A28 2.07511 0.00000 0.00000 -0.00009 -0.00009 2.07501 A29 2.07710 0.00000 0.00000 -0.00017 -0.00017 2.07693 A30 1.98647 0.00000 0.00000 0.00021 0.00021 1.98668 D1 0.31481 0.00000 0.00000 -0.00005 -0.00005 0.31476 D2 2.87099 -0.00002 0.00000 -0.00024 -0.00024 2.87075 D3 -1.59286 0.00002 0.00000 -0.00012 -0.00012 -1.59298 D4 3.10118 0.00005 0.00000 0.00108 0.00108 3.10226 D5 -0.62583 0.00004 0.00000 0.00089 0.00089 -0.62493 D6 1.19350 0.00008 0.00000 0.00101 0.00101 1.19452 D7 -2.87108 0.00002 0.00000 0.00026 0.00026 -2.87081 D8 -0.31501 0.00001 0.00000 0.00024 0.00024 -0.31477 D9 1.59279 -0.00002 0.00000 0.00017 0.00017 1.59296 D10 0.62575 -0.00004 0.00000 -0.00088 -0.00088 0.62488 D11 -3.10136 -0.00005 0.00000 -0.00090 -0.00090 -3.10226 D12 -1.19356 -0.00008 0.00000 -0.00097 -0.00097 -1.19453 D13 -0.95837 -0.00002 0.00000 -0.00051 -0.00051 -0.95888 D14 1.15977 -0.00002 0.00000 -0.00063 -0.00063 1.15914 D15 -3.10352 0.00000 0.00000 -0.00025 -0.00025 -3.10377 D16 -3.10339 -0.00001 0.00000 -0.00037 -0.00037 -3.10376 D17 -0.98525 0.00000 0.00000 -0.00048 -0.00048 -0.98573 D18 1.03465 0.00001 0.00000 -0.00011 -0.00011 1.03455 D19 1.15979 -0.00002 0.00000 -0.00066 -0.00066 1.15913 D20 -3.00526 -0.00002 0.00000 -0.00077 -0.00077 -3.00603 D21 -0.98536 0.00000 0.00000 -0.00039 -0.00039 -0.98575 D22 0.95837 0.00002 0.00000 0.00051 0.00051 0.95888 D23 3.10339 0.00001 0.00000 0.00037 0.00037 3.10376 D24 -1.15979 0.00002 0.00000 0.00066 0.00066 -1.15913 D25 -1.15977 0.00002 0.00000 0.00063 0.00063 -1.15914 D26 0.98525 0.00000 0.00000 0.00048 0.00048 0.98573 D27 3.00526 0.00002 0.00000 0.00077 0.00077 3.00603 D28 3.10352 0.00000 0.00000 0.00025 0.00025 3.10377 D29 -1.03465 -0.00001 0.00000 0.00011 0.00011 -1.03455 D30 0.98536 0.00000 0.00000 0.00039 0.00039 0.98575 D31 1.59286 -0.00002 0.00000 0.00012 0.00012 1.59298 D32 -0.31481 0.00000 0.00000 0.00005 0.00005 -0.31476 D33 -2.87099 0.00002 0.00000 0.00024 0.00024 -2.87075 D34 -1.19350 -0.00008 0.00000 -0.00101 -0.00101 -1.19452 D35 -3.10118 -0.00005 0.00000 -0.00108 -0.00108 -3.10226 D36 0.62583 -0.00004 0.00000 -0.00089 -0.00089 0.62493 D37 -1.59279 0.00002 0.00000 -0.00017 -0.00017 -1.59296 D38 2.87108 -0.00002 0.00000 -0.00026 -0.00026 2.87081 D39 0.31501 -0.00001 0.00000 -0.00024 -0.00024 0.31477 D40 1.19356 0.00008 0.00000 0.00097 0.00097 1.19453 D41 -0.62575 0.00004 0.00000 0.00088 0.00088 -0.62488 D42 3.10136 0.00005 0.00000 0.00090 0.00090 3.10226 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001225 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-5.548257D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0213 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0213 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1654 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1689 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5373 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0044 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8964 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8781 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8213 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5501 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.3894 -DE/DX = 0.0001 ! ! A10 A(1,6,7) 118.8948 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0089 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.884 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8161 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.3859 -DE/DX = 0.0001 ! ! A15 A(8,6,11) 100.5512 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1654 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1689 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5373 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8781 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5501 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.3894 -DE/DX = 0.0001 ! ! A22 A(9,11,12) 119.0044 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8964 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8213 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.884 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.3859 -DE/DX = 0.0001 ! ! A27 A(3,14,16) 100.5512 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8948 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0089 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8161 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0375 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4957 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2642 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.6845 -DE/DX = 0.0001 ! ! D5 D(6,1,3,5) -35.8573 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.3827 -DE/DX = 0.0001 ! ! D7 D(2,1,6,7) -164.5007 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0485 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.2604 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.853 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.6948 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.3859 -DE/DX = -0.0001 ! ! D13 D(1,3,14,9) -54.9108 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 66.4497 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.8186 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.8111 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.4506 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 59.2811 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 66.4511 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -172.1885 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.4567 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.9108 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.8111 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -66.4511 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -66.4497 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.4506 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 172.1885 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.8186 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -59.2811 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.4567 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 91.2642 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0375 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.4957 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -68.3827 -DE/DX = -0.0001 ! ! D35 D(14,9,11,12) -177.6845 -DE/DX = -0.0001 ! ! D36 D(14,9,11,13) 35.8573 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -91.2604 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 164.5007 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 18.0485 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 68.3859 -DE/DX = 0.0001 ! ! D41 D(11,9,14,15) -35.853 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.6948 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423334 -1.346344 0.286923 2 1 0 1.460702 -1.625580 0.345303 3 6 0 -0.154314 -1.228870 -0.970987 4 1 0 0.332012 -1.688782 -1.813424 5 1 0 -1.225302 -1.201746 -1.049913 6 6 0 -0.151562 -0.725080 1.388436 7 1 0 -1.222392 -0.667529 1.451728 8 1 0 0.336711 -0.801138 2.344232 9 6 0 -0.423334 1.346344 -0.286923 10 1 0 -1.460702 1.625580 -0.345303 11 6 0 0.154314 1.228870 0.970987 12 1 0 -0.332012 1.688782 1.813424 13 1 0 1.225302 1.201746 1.049913 14 6 0 0.151562 0.725080 -1.388436 15 1 0 1.222392 0.667529 -1.451728 16 1 0 -0.336711 0.801138 -2.344232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075878 0.000000 3 C 1.389178 2.120913 0.000000 4 H 2.130039 2.436809 1.075980 0.000000 5 H 2.127450 3.056286 1.074235 1.801494 0.000000 6 C 1.389174 2.120948 2.412610 3.378532 2.706599 7 H 2.127434 3.056310 2.706555 3.757705 2.558047 8 H 2.130087 2.436960 3.378570 4.251358 3.757738 9 C 2.880402 3.575141 2.678067 3.480337 2.778141 10 H 3.575141 4.425107 3.200939 4.044032 2.923295 11 C 2.678067 3.200939 3.147538 4.036981 3.448952 12 H 3.480337 4.044032 4.036981 5.000290 4.165552 13 H 2.778141 2.923295 3.448952 4.165552 4.023867 14 C 2.677964 3.200828 2.021323 2.457623 2.392282 15 H 2.777965 2.923091 2.392229 2.544760 3.105938 16 H 3.480277 4.043916 2.457642 2.632233 2.544877 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.075984 1.801449 0.000000 9 C 2.677964 2.777965 3.480277 0.000000 10 H 3.200828 2.923091 4.043916 1.075878 0.000000 11 C 2.021323 2.392229 2.457642 1.389178 2.120913 12 H 2.457623 2.544760 2.632233 2.130039 2.436809 13 H 2.392282 3.105938 2.544877 2.127450 3.056286 14 C 3.147359 3.448716 4.036884 1.389174 2.120948 15 H 3.448716 4.023606 4.165420 2.127434 3.056310 16 H 4.036884 4.165420 5.000248 2.130087 2.436960 11 12 13 14 15 11 C 0.000000 12 H 1.075980 0.000000 13 H 1.074235 1.801494 0.000000 14 C 2.412610 3.378532 2.706599 0.000000 15 H 2.706555 3.757705 2.558047 1.074242 0.000000 16 H 3.378570 4.251358 3.757738 1.075984 1.801449 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423334 -1.346344 0.286923 2 1 0 1.460702 -1.625580 0.345303 3 6 0 -0.154314 -1.228870 -0.970987 4 1 0 0.332012 -1.688782 -1.813424 5 1 0 -1.225302 -1.201746 -1.049913 6 6 0 -0.151562 -0.725080 1.388436 7 1 0 -1.222392 -0.667529 1.451728 8 1 0 0.336711 -0.801138 2.344232 9 6 0 -0.423334 1.346344 -0.286923 10 1 0 -1.460702 1.625580 -0.345303 11 6 0 0.154314 1.228870 0.970987 12 1 0 -0.332012 1.688782 1.813424 13 1 0 1.225302 1.201746 1.049913 14 6 0 0.151562 0.725080 -1.388436 15 1 0 1.222392 0.667529 -1.451728 16 1 0 -0.336711 0.801138 -2.344232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904754 4.0307186 2.4700109 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16993 -11.16972 -11.15039 Alpha occ. eigenvalues -- -11.15038 -1.10045 -1.03232 -0.95518 -0.87212 Alpha occ. eigenvalues -- -0.76463 -0.74757 -0.65467 -0.63088 -0.60684 Alpha occ. eigenvalues -- -0.57236 -0.52887 -0.50790 -0.50742 -0.50311 Alpha occ. eigenvalues -- -0.47892 -0.33690 -0.28125 Alpha virt. eigenvalues -- 0.14421 0.20645 0.27999 0.28790 0.30964 Alpha virt. eigenvalues -- 0.32798 0.33100 0.34113 0.37750 0.38030 Alpha virt. eigenvalues -- 0.38459 0.38818 0.41873 0.53027 0.53989 Alpha virt. eigenvalues -- 0.57304 0.57377 0.87997 0.88815 0.89381 Alpha virt. eigenvalues -- 0.93594 0.97954 0.98269 1.06947 1.07130 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12138 1.14680 1.20024 Alpha virt. eigenvalues -- 1.26108 1.28966 1.29583 1.31535 1.33174 Alpha virt. eigenvalues -- 1.34299 1.38367 1.40624 1.41964 1.43374 Alpha virt. eigenvalues -- 1.45951 1.48811 1.61285 1.62713 1.67670 Alpha virt. eigenvalues -- 1.77723 1.95792 1.99986 2.28297 2.30703 Alpha virt. eigenvalues -- 2.75303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303136 0.407694 0.438439 -0.044513 -0.049703 0.438445 2 H 0.407694 0.468856 -0.042433 -0.002384 0.002276 -0.042426 3 C 0.438439 -0.042433 5.372668 0.387646 0.397044 -0.112698 4 H -0.044513 -0.002384 0.387646 0.471837 -0.024084 0.003384 5 H -0.049703 0.002276 0.397044 -0.024084 0.474349 0.000560 6 C 0.438445 -0.042426 -0.112698 0.003384 0.000560 5.372669 7 H -0.049708 0.002276 0.000560 -0.000042 0.001849 0.397045 8 H -0.044502 -0.002384 0.003384 -0.000062 -0.000042 0.387645 9 C -0.052420 0.000008 -0.055582 0.001081 -0.006365 -0.055598 10 H 0.000008 0.000004 0.000218 -0.000016 0.000396 0.000219 11 C -0.055582 0.000218 -0.018472 0.000187 0.000460 0.093413 12 H 0.001081 -0.000016 0.000187 0.000000 -0.000011 -0.010544 13 H -0.006365 0.000396 0.000460 -0.000011 -0.000005 -0.020971 14 C -0.055598 0.000219 0.093413 -0.010544 -0.020971 -0.018479 15 H -0.006367 0.000396 -0.020975 -0.000564 0.000958 0.000460 16 H 0.001081 -0.000016 -0.010545 -0.000287 -0.000565 0.000187 7 8 9 10 11 12 1 C -0.049708 -0.044502 -0.052420 0.000008 -0.055582 0.001081 2 H 0.002276 -0.002384 0.000008 0.000004 0.000218 -0.000016 3 C 0.000560 0.003384 -0.055582 0.000218 -0.018472 0.000187 4 H -0.000042 -0.000062 0.001081 -0.000016 0.000187 0.000000 5 H 0.001849 -0.000042 -0.006365 0.000396 0.000460 -0.000011 6 C 0.397045 0.387645 -0.055598 0.000219 0.093413 -0.010544 7 H 0.474372 -0.024089 -0.006367 0.000396 -0.020975 -0.000564 8 H -0.024089 0.471836 0.001081 -0.000016 -0.010545 -0.000287 9 C -0.006367 0.001081 5.303136 0.407694 0.438439 -0.044513 10 H 0.000396 -0.000016 0.407694 0.468856 -0.042433 -0.002384 11 C -0.020975 -0.010545 0.438439 -0.042433 5.372668 0.387646 12 H -0.000564 -0.000287 -0.044513 -0.002384 0.387646 0.471837 13 H 0.000958 -0.000565 -0.049703 0.002276 0.397044 -0.024084 14 C 0.000460 0.000187 0.438445 -0.042426 -0.112698 0.003384 15 H -0.000005 -0.000011 -0.049708 0.002276 0.000560 -0.000042 16 H -0.000011 0.000000 -0.044502 -0.002384 0.003384 -0.000062 13 14 15 16 1 C -0.006365 -0.055598 -0.006367 0.001081 2 H 0.000396 0.000219 0.000396 -0.000016 3 C 0.000460 0.093413 -0.020975 -0.010545 4 H -0.000011 -0.010544 -0.000564 -0.000287 5 H -0.000005 -0.020971 0.000958 -0.000565 6 C -0.020971 -0.018479 0.000460 0.000187 7 H 0.000958 0.000460 -0.000005 -0.000011 8 H -0.000565 0.000187 -0.000011 0.000000 9 C -0.049703 0.438445 -0.049708 -0.044502 10 H 0.002276 -0.042426 0.002276 -0.002384 11 C 0.397044 -0.112698 0.000560 0.003384 12 H -0.024084 0.003384 -0.000042 -0.000062 13 H 0.474349 0.000560 0.001849 -0.000042 14 C 0.000560 5.372669 0.397045 0.387645 15 H 0.001849 0.397045 0.474372 -0.024089 16 H -0.000042 0.387645 -0.024089 0.471836 Mulliken charges: 1 1 C -0.225128 2 H 0.207316 3 C -0.433314 4 H 0.218371 5 H 0.223852 6 C -0.433311 7 H 0.223845 8 H 0.218369 9 C -0.225128 10 H 0.207316 11 C -0.433314 12 H 0.218371 13 H 0.223852 14 C -0.433311 15 H 0.223845 16 H 0.218369 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017812 3 C 0.008909 6 C 0.008903 9 C -0.017812 11 C 0.008909 14 C 0.008903 Electronic spatial extent (au): = 570.1171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5387 YY= -44.3175 ZZ= -36.0362 XY= -1.1799 XZ= 0.2527 YZ= 1.8543 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4254 YY= -5.3534 ZZ= 2.9279 XY= -1.1799 XZ= 0.2527 YZ= 1.8543 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.2387 YYYY= -400.3517 ZZZZ= -310.7801 XXXY= 10.7887 XXXZ= -2.4386 YYYX= 6.1035 YYYZ= 14.0207 ZZZX= -0.4737 ZZZY= 5.9894 XXYY= -71.7524 XXZZ= -68.5861 YYZZ= -113.7314 XXYZ= 0.6950 YYXZ= -1.1446 ZZXY= 0.6946 N-N= 2.317254451967D+02 E-N=-1.001790821387D+03 KE= 2.312261322928D+02 Symmetry AG KE= 1.142146010942D+02 Symmetry AU KE= 1.170115311986D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RHF|3-21G|C6H10|RP2513|19-Jan-2016| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|C,0.4233338536,-1.346344306,0 .2869234716|H,1.4607016197,-1.6255796976,0.3453034589|C,-0.1543136312, -1.2288698989,-0.9709868024|H,0.3320121668,-1.6887824173,-1.813424286| H,-1.22530225,-1.2017455874,-1.0499134036|C,-0.1515622378,-0.725080303 8,1.3884361712|H,-1.2223922833,-0.6675288956,1.451727704|H,0.336711290 2,-0.8011381158,2.3442321357|C,-0.4233338536,1.346344306,-0.2869234716 |H,-1.4607016197,1.6255796976,-0.3453034589|C,0.1543136312,1.228869898 9,0.9709868024|H,-0.3320121668,1.6887824173,1.813424286|H,1.22530225,1 .2017455874,1.0499134036|C,0.1515622378,0.7250803038,-1.3884361712|H,1 .2223922833,0.6675288956,-1.451727704|H,-0.3367112902,0.8011381158,-2. 3442321357||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6193216|RMSD=6 .295e-009|RMSF=7.869e-005|Dipole=0.,0.,0.|Quadrupole=1.8032468,-3.9801 053,2.1768585,-0.8772176,0.1878785,1.3786279|PG=CI [X(C6H10)]||@ IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 11:12:05 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-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; 10/13=10,15=4/2; 11/6=3,8=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: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\CB Ts Berny(1).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4233338536,-1.346344306,0.2869234716 H,0,1.4607016197,-1.6255796976,0.3453034589 C,0,-0.1543136312,-1.2288698989,-0.9709868024 H,0,0.3320121668,-1.6887824173,-1.813424286 H,0,-1.22530225,-1.2017455874,-1.0499134036 C,0,-0.1515622378,-0.7250803038,1.3884361712 H,0,-1.2223922833,-0.6675288956,1.451727704 H,0,0.3367112902,-0.8011381158,2.3442321357 C,0,-0.4233338536,1.346344306,-0.2869234716 H,0,-1.4607016197,1.6255796976,-0.3453034589 C,0,0.1543136312,1.2288698989,0.9709868024 H,0,-0.3320121668,1.6887824173,1.813424286 H,0,1.22530225,1.2017455874,1.0499134036 C,0,0.1515622378,0.7250803038,-1.3884361712 H,0,1.2223922833,0.6675288956,-1.451727704 H,0,-0.3367112902,0.8011381158,-2.3442321357 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0213 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0213 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1654 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1689 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5373 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0044 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8964 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8781 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8213 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5501 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.3894 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8948 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0089 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.884 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8161 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.3859 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5512 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1654 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1689 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5373 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8781 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5501 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.3894 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0044 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8964 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8213 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.884 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.3859 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5512 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8948 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0089 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8161 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0375 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4957 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2642 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.6845 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8573 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.3827 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.5007 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0485 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2604 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.853 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.6948 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.3859 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.9108 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 66.4497 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -177.8186 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.8111 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.4506 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 59.2811 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 66.4511 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -172.1885 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.4567 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.9108 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.8111 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -66.4511 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -66.4497 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.4506 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 172.1885 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 177.8186 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -59.2811 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.4567 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 91.2642 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0375 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.4957 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -68.3827 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.6845 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8573 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.2604 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 164.5007 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 18.0485 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 68.3859 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.853 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.6948 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 0.423334 -1.346344 0.286923 2 1 0 1.460702 -1.625580 0.345303 3 6 0 -0.154314 -1.228870 -0.970987 4 1 0 0.332012 -1.688782 -1.813424 5 1 0 -1.225302 -1.201746 -1.049913 6 6 0 -0.151562 -0.725080 1.388436 7 1 0 -1.222392 -0.667529 1.451728 8 1 0 0.336711 -0.801138 2.344232 9 6 0 -0.423334 1.346344 -0.286923 10 1 0 -1.460702 1.625580 -0.345303 11 6 0 0.154314 1.228870 0.970987 12 1 0 -0.332012 1.688782 1.813424 13 1 0 1.225302 1.201746 1.049913 14 6 0 0.151562 0.725080 -1.388436 15 1 0 1.222392 0.667529 -1.451728 16 1 0 -0.336711 0.801138 -2.344232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075878 0.000000 3 C 1.389178 2.120913 0.000000 4 H 2.130039 2.436809 1.075980 0.000000 5 H 2.127450 3.056286 1.074235 1.801494 0.000000 6 C 1.389174 2.120948 2.412610 3.378532 2.706599 7 H 2.127434 3.056310 2.706555 3.757705 2.558047 8 H 2.130087 2.436960 3.378570 4.251358 3.757738 9 C 2.880402 3.575141 2.678067 3.480337 2.778141 10 H 3.575141 4.425107 3.200939 4.044032 2.923295 11 C 2.678067 3.200939 3.147538 4.036981 3.448952 12 H 3.480337 4.044032 4.036981 5.000290 4.165552 13 H 2.778141 2.923295 3.448952 4.165552 4.023867 14 C 2.677964 3.200828 2.021323 2.457623 2.392282 15 H 2.777965 2.923091 2.392229 2.544760 3.105938 16 H 3.480277 4.043916 2.457642 2.632233 2.544877 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.075984 1.801449 0.000000 9 C 2.677964 2.777965 3.480277 0.000000 10 H 3.200828 2.923091 4.043916 1.075878 0.000000 11 C 2.021323 2.392229 2.457642 1.389178 2.120913 12 H 2.457623 2.544760 2.632233 2.130039 2.436809 13 H 2.392282 3.105938 2.544877 2.127450 3.056286 14 C 3.147359 3.448716 4.036884 1.389174 2.120948 15 H 3.448716 4.023606 4.165420 2.127434 3.056310 16 H 4.036884 4.165420 5.000248 2.130087 2.436960 11 12 13 14 15 11 C 0.000000 12 H 1.075980 0.000000 13 H 1.074235 1.801494 0.000000 14 C 2.412610 3.378532 2.706599 0.000000 15 H 2.706555 3.757705 2.558047 1.074242 0.000000 16 H 3.378570 4.251358 3.757738 1.075984 1.801449 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.423334 -1.346344 0.286923 2 1 0 1.460702 -1.625580 0.345303 3 6 0 -0.154314 -1.228870 -0.970987 4 1 0 0.332012 -1.688782 -1.813424 5 1 0 -1.225302 -1.201746 -1.049913 6 6 0 -0.151562 -0.725080 1.388436 7 1 0 -1.222392 -0.667529 1.451728 8 1 0 0.336711 -0.801138 2.344232 9 6 0 -0.423334 1.346344 -0.286923 10 1 0 -1.460702 1.625580 -0.345303 11 6 0 0.154314 1.228870 0.970987 12 1 0 -0.332012 1.688782 1.813424 13 1 0 1.225302 1.201746 1.049913 14 6 0 0.151562 0.725080 -1.388436 15 1 0 1.222392 0.667529 -1.451728 16 1 0 -0.336711 0.801138 -2.344232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904754 4.0307186 2.4700109 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7254451967 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.95D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\CB Ts Berny(1).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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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(RHF) = -231.619321572 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.59D+01 3.46D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.56D+00 5.24D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.71D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.28D-03 2.76D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.10D-04 2.46D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.01D-06 4.28D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 1.70D-08 2.54D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.54D-10 4.91D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.76D-12 4.84D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 27 with 3 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.48D+00 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=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.69D-02 1.17D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 3.39D-03 2.12D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.57D-05 1.90D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.68D-07 1.59D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.84D-09 1.68D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.98D-11 1.31D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.21D-13 1.11D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.43D-15 9.28D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 61.63 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17063 -11.17000 -11.16993 -11.16972 -11.15039 Alpha occ. eigenvalues -- -11.15038 -1.10045 -1.03232 -0.95518 -0.87212 Alpha occ. eigenvalues -- -0.76463 -0.74757 -0.65467 -0.63088 -0.60684 Alpha occ. eigenvalues -- -0.57236 -0.52887 -0.50790 -0.50742 -0.50311 Alpha occ. eigenvalues -- -0.47892 -0.33690 -0.28125 Alpha virt. eigenvalues -- 0.14421 0.20645 0.27999 0.28790 0.30964 Alpha virt. eigenvalues -- 0.32798 0.33100 0.34113 0.37750 0.38030 Alpha virt. eigenvalues -- 0.38459 0.38818 0.41873 0.53027 0.53989 Alpha virt. eigenvalues -- 0.57304 0.57377 0.87997 0.88815 0.89381 Alpha virt. eigenvalues -- 0.93594 0.97954 0.98269 1.06947 1.07130 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12138 1.14680 1.20024 Alpha virt. eigenvalues -- 1.26108 1.28966 1.29583 1.31535 1.33174 Alpha virt. eigenvalues -- 1.34299 1.38367 1.40624 1.41964 1.43374 Alpha virt. eigenvalues -- 1.45951 1.48811 1.61285 1.62713 1.67670 Alpha virt. eigenvalues -- 1.77723 1.95792 1.99986 2.28297 2.30703 Alpha virt. eigenvalues -- 2.75303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303136 0.407694 0.438439 -0.044513 -0.049703 0.438445 2 H 0.407694 0.468856 -0.042433 -0.002384 0.002276 -0.042426 3 C 0.438439 -0.042433 5.372668 0.387646 0.397044 -0.112698 4 H -0.044513 -0.002384 0.387646 0.471837 -0.024084 0.003384 5 H -0.049703 0.002276 0.397044 -0.024084 0.474349 0.000560 6 C 0.438445 -0.042426 -0.112698 0.003384 0.000560 5.372669 7 H -0.049708 0.002276 0.000560 -0.000042 0.001849 0.397045 8 H -0.044502 -0.002384 0.003384 -0.000062 -0.000042 0.387645 9 C -0.052420 0.000008 -0.055582 0.001081 -0.006365 -0.055598 10 H 0.000008 0.000004 0.000218 -0.000016 0.000396 0.000219 11 C -0.055582 0.000218 -0.018472 0.000187 0.000460 0.093413 12 H 0.001081 -0.000016 0.000187 0.000000 -0.000011 -0.010544 13 H -0.006365 0.000396 0.000460 -0.000011 -0.000005 -0.020971 14 C -0.055598 0.000219 0.093413 -0.010544 -0.020971 -0.018479 15 H -0.006367 0.000396 -0.020975 -0.000564 0.000958 0.000460 16 H 0.001081 -0.000016 -0.010545 -0.000287 -0.000565 0.000187 7 8 9 10 11 12 1 C -0.049708 -0.044502 -0.052420 0.000008 -0.055582 0.001081 2 H 0.002276 -0.002384 0.000008 0.000004 0.000218 -0.000016 3 C 0.000560 0.003384 -0.055582 0.000218 -0.018472 0.000187 4 H -0.000042 -0.000062 0.001081 -0.000016 0.000187 0.000000 5 H 0.001849 -0.000042 -0.006365 0.000396 0.000460 -0.000011 6 C 0.397045 0.387645 -0.055598 0.000219 0.093413 -0.010544 7 H 0.474372 -0.024089 -0.006367 0.000396 -0.020975 -0.000564 8 H -0.024089 0.471836 0.001081 -0.000016 -0.010545 -0.000287 9 C -0.006367 0.001081 5.303136 0.407694 0.438439 -0.044513 10 H 0.000396 -0.000016 0.407694 0.468856 -0.042433 -0.002384 11 C -0.020975 -0.010545 0.438439 -0.042433 5.372668 0.387646 12 H -0.000564 -0.000287 -0.044513 -0.002384 0.387646 0.471837 13 H 0.000958 -0.000565 -0.049703 0.002276 0.397044 -0.024084 14 C 0.000460 0.000187 0.438445 -0.042426 -0.112698 0.003384 15 H -0.000005 -0.000011 -0.049708 0.002276 0.000560 -0.000042 16 H -0.000011 0.000000 -0.044502 -0.002384 0.003384 -0.000062 13 14 15 16 1 C -0.006365 -0.055598 -0.006367 0.001081 2 H 0.000396 0.000219 0.000396 -0.000016 3 C 0.000460 0.093413 -0.020975 -0.010545 4 H -0.000011 -0.010544 -0.000564 -0.000287 5 H -0.000005 -0.020971 0.000958 -0.000565 6 C -0.020971 -0.018479 0.000460 0.000187 7 H 0.000958 0.000460 -0.000005 -0.000011 8 H -0.000565 0.000187 -0.000011 0.000000 9 C -0.049703 0.438445 -0.049708 -0.044502 10 H 0.002276 -0.042426 0.002276 -0.002384 11 C 0.397044 -0.112698 0.000560 0.003384 12 H -0.024084 0.003384 -0.000042 -0.000062 13 H 0.474349 0.000560 0.001849 -0.000042 14 C 0.000560 5.372669 0.397045 0.387645 15 H 0.001849 0.397045 0.474372 -0.024089 16 H -0.000042 0.387645 -0.024089 0.471836 Mulliken charges: 1 1 C -0.225128 2 H 0.207316 3 C -0.433314 4 H 0.218371 5 H 0.223852 6 C -0.433311 7 H 0.223845 8 H 0.218369 9 C -0.225128 10 H 0.207316 11 C -0.433314 12 H 0.218371 13 H 0.223852 14 C -0.433311 15 H 0.223845 16 H 0.218369 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017812 3 C 0.008909 6 C 0.008903 9 C -0.017812 11 C 0.008909 14 C 0.008903 APT charges: 1 1 C -0.211934 2 H 0.027363 3 C 0.084105 4 H 0.017859 5 H -0.009663 6 C 0.084081 7 H -0.009676 8 H 0.017864 9 C -0.211934 10 H 0.027363 11 C 0.084105 12 H 0.017859 13 H -0.009663 14 C 0.084081 15 H -0.009676 16 H 0.017864 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184571 3 C 0.092302 6 C 0.092269 9 C -0.184571 11 C 0.092302 14 C 0.092269 Electronic spatial extent (au): = 570.1171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5387 YY= -44.3175 ZZ= -36.0362 XY= -1.1799 XZ= 0.2527 YZ= 1.8543 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4254 YY= -5.3534 ZZ= 2.9279 XY= -1.1799 XZ= 0.2527 YZ= 1.8543 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.2387 YYYY= -400.3517 ZZZZ= -310.7801 XXXY= 10.7887 XXXZ= -2.4386 YYYX= 6.1035 YYYZ= 14.0207 ZZZX= -0.4737 ZZZY= 5.9894 XXYY= -71.7524 XXZZ= -68.5861 YYZZ= -113.7314 XXYZ= 0.6950 YYXZ= -1.1446 ZZXY= 0.6946 N-N= 2.317254451967D+02 E-N=-1.001790821381D+03 KE= 2.312261322890D+02 Symmetry AG KE= 1.142146010965D+02 Symmetry AU KE= 1.170115311926D+02 Exact polarizability: 51.114 -7.008 63.181 1.519 1.672 70.604 Approx polarizability: 47.591 -8.900 62.468 1.925 1.454 68.907 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 --- -817.8481 -7.2264 -0.0015 -0.0014 -0.0013 6.1566 Low frequencies --- 6.6402 209.1847 395.3261 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.5659862 7.6734184 2.7788218 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 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 AU AU AG Frequencies -- -817.8481 209.1847 395.3260 Red. masses -- 9.8694 2.2192 6.7598 Frc consts -- 3.8894 0.0572 0.6224 IR Inten -- 5.8244 1.5603 0.0000 Raman Activ -- 0.0000 0.0000 16.9145 Depolar (P) -- 0.0000 0.0000 0.3795 Depolar (U) -- 0.0000 0.0000 0.5502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.13 0.00 0.01 0.06 -0.01 0.19 -0.04 2 1 0.00 -0.01 -0.05 0.00 0.04 0.21 0.01 0.25 -0.05 3 6 -0.02 -0.41 0.15 0.16 -0.03 -0.02 0.01 0.33 -0.07 4 1 0.04 0.00 -0.02 0.33 0.03 0.05 -0.01 0.24 -0.04 5 1 0.03 0.21 0.00 0.16 -0.19 -0.16 0.00 0.15 -0.05 6 6 0.02 0.44 -0.03 -0.16 0.02 -0.03 0.01 0.33 -0.07 7 1 -0.03 -0.19 0.09 -0.16 0.10 -0.22 0.00 0.16 -0.02 8 1 -0.04 -0.01 -0.02 -0.33 -0.01 0.06 -0.01 0.24 -0.06 9 6 0.00 -0.03 -0.13 0.00 0.01 0.06 0.01 -0.19 0.04 10 1 0.00 -0.01 -0.05 0.00 0.04 0.21 -0.01 -0.25 0.05 11 6 -0.02 -0.41 0.15 0.16 -0.03 -0.02 -0.01 -0.33 0.07 12 1 0.04 0.00 -0.02 0.33 0.03 0.05 0.01 -0.24 0.04 13 1 0.03 0.21 0.00 0.16 -0.19 -0.16 0.00 -0.15 0.05 14 6 0.02 0.44 -0.03 -0.16 0.02 -0.03 -0.01 -0.33 0.07 15 1 -0.03 -0.19 0.09 -0.16 0.10 -0.22 0.00 -0.16 0.02 16 1 -0.04 -0.01 -0.02 -0.33 -0.01 0.06 0.01 -0.24 0.06 4 5 6 AG AU AG Frequencies -- 419.0068 421.7642 496.6932 Red. masses -- 4.3763 1.9987 1.8040 Frc consts -- 0.4527 0.2095 0.2622 IR Inten -- 0.0000 6.3688 0.0000 Raman Activ -- 17.2549 0.0000 3.8848 Depolar (P) -- 0.7500 0.0000 0.5439 Depolar (U) -- 0.8571 0.0000 0.7046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.12 0.13 0.10 -0.02 -0.11 -0.01 0.00 2 1 0.00 0.02 0.10 0.21 0.39 -0.08 -0.14 -0.11 0.02 3 6 0.02 0.23 0.13 -0.05 -0.04 0.06 0.06 -0.01 -0.09 4 1 -0.06 0.18 0.11 -0.16 0.00 -0.02 0.29 -0.02 0.04 5 1 0.02 0.30 0.17 -0.07 -0.13 0.28 0.08 -0.09 -0.34 6 6 -0.02 -0.16 0.21 -0.05 -0.06 -0.04 0.06 0.03 0.09 7 1 -0.02 -0.21 0.28 -0.07 -0.24 -0.20 0.08 0.06 0.35 8 1 0.06 -0.12 0.17 -0.16 0.01 0.02 0.29 -0.03 -0.03 9 6 0.00 -0.03 -0.12 0.13 0.10 -0.02 0.11 0.01 0.00 10 1 0.00 -0.02 -0.10 0.21 0.39 -0.08 0.14 0.11 -0.02 11 6 -0.02 -0.23 -0.13 -0.05 -0.04 0.06 -0.06 0.01 0.09 12 1 0.06 -0.18 -0.11 -0.16 0.00 -0.02 -0.29 0.02 -0.04 13 1 -0.02 -0.30 -0.17 -0.07 -0.13 0.28 -0.08 0.09 0.34 14 6 0.02 0.16 -0.21 -0.05 -0.06 -0.04 -0.06 -0.03 -0.09 15 1 0.02 0.21 -0.28 -0.07 -0.24 -0.20 -0.08 -0.06 -0.35 16 1 -0.06 0.12 -0.17 -0.16 0.01 0.02 -0.29 0.03 0.03 7 8 9 AU AG AU Frequencies -- 527.7600 574.3554 876.1139 Red. masses -- 1.5777 2.6393 1.6025 Frc consts -- 0.2589 0.5130 0.7247 IR Inten -- 1.2803 0.0000 170.7539 Raman Activ -- 0.0000 36.1433 0.0000 Depolar (P) -- 0.0000 0.7494 0.0000 Depolar (U) -- 0.0000 0.8567 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.09 -0.02 -0.04 0.21 -0.04 0.00 0.15 -0.03 2 1 0.02 0.36 -0.08 0.07 0.58 -0.12 -0.14 -0.34 0.07 3 6 0.01 -0.06 -0.06 -0.08 -0.08 -0.03 0.01 -0.05 -0.01 4 1 0.24 0.03 0.03 0.03 -0.05 0.02 -0.08 -0.36 0.10 5 1 0.01 -0.24 -0.23 -0.08 -0.14 -0.08 0.02 0.15 0.00 6 6 0.01 -0.03 0.08 -0.08 -0.06 0.06 0.01 -0.04 0.03 7 1 0.01 -0.13 0.31 -0.08 -0.10 0.13 0.02 0.13 -0.06 8 1 0.24 0.02 -0.04 0.03 -0.06 0.00 -0.08 -0.37 0.05 9 6 -0.06 0.09 -0.02 0.04 -0.21 0.04 0.00 0.15 -0.03 10 1 0.02 0.36 -0.08 -0.07 -0.58 0.12 -0.14 -0.34 0.07 11 6 0.01 -0.06 -0.06 0.08 0.08 0.03 0.01 -0.05 -0.01 12 1 0.24 0.03 0.03 -0.03 0.05 -0.02 -0.08 -0.36 0.10 13 1 0.01 -0.24 -0.23 0.08 0.14 0.08 0.02 0.15 0.00 14 6 0.01 -0.03 0.08 0.08 0.06 -0.06 0.01 -0.04 0.03 15 1 0.01 -0.13 0.31 0.08 0.10 -0.13 0.02 0.13 -0.06 16 1 0.24 0.02 -0.04 -0.03 0.06 0.00 -0.08 -0.37 0.05 10 11 12 AG AU AG Frequencies -- 876.5564 905.1860 909.5090 Red. masses -- 1.3908 1.1816 1.1446 Frc consts -- 0.6296 0.5704 0.5578 IR Inten -- 0.0000 30.0359 0.0000 Raman Activ -- 9.8074 0.0000 0.7357 Depolar (P) -- 0.7224 0.0000 0.7500 Depolar (U) -- 0.8388 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.11 0.02 0.00 0.01 0.06 0.00 0.00 -0.02 2 1 0.12 0.42 -0.09 0.00 0.02 0.11 0.00 0.01 0.06 3 6 -0.02 0.01 0.03 -0.01 -0.03 -0.03 0.05 -0.02 -0.02 4 1 0.12 0.32 -0.05 -0.12 -0.42 0.11 -0.23 -0.25 -0.06 5 1 -0.02 -0.15 -0.03 -0.03 -0.17 0.07 0.04 0.33 0.13 6 6 -0.02 0.00 -0.04 0.01 0.02 -0.04 -0.05 0.01 -0.03 7 1 -0.02 -0.12 0.08 0.03 0.19 -0.01 -0.04 -0.25 0.25 8 1 0.12 0.31 -0.09 0.12 0.43 -0.07 0.23 0.21 -0.15 9 6 0.04 0.11 -0.02 0.00 0.01 0.06 0.00 0.00 0.02 10 1 -0.12 -0.42 0.09 0.00 0.02 0.11 0.00 -0.01 -0.06 11 6 0.02 -0.01 -0.03 -0.01 -0.03 -0.03 -0.05 0.02 0.02 12 1 -0.12 -0.32 0.05 -0.12 -0.42 0.11 0.23 0.25 0.06 13 1 0.02 0.15 0.03 -0.03 -0.17 0.07 -0.04 -0.33 -0.13 14 6 0.02 0.00 0.04 0.01 0.02 -0.04 0.05 -0.01 0.03 15 1 0.02 0.12 -0.08 0.03 0.19 -0.01 0.04 0.25 -0.25 16 1 -0.12 -0.31 0.09 0.12 0.43 -0.07 -0.23 -0.21 0.15 13 14 15 AU AG AU Frequencies -- 1018.9112 1087.4079 1097.3771 Red. masses -- 1.2973 1.9472 1.2744 Frc consts -- 0.7936 1.3566 0.9042 IR Inten -- 3.5410 0.0000 38.7001 Raman Activ -- 0.0000 36.1879 0.0000 Depolar (P) -- 0.0000 0.1275 0.0000 Depolar (U) -- 0.0000 0.2262 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.02 -0.10 0.02 -0.03 -0.04 0.01 2 1 0.00 0.04 0.19 0.15 0.34 -0.07 0.11 0.43 -0.09 3 6 0.08 0.01 -0.01 0.01 0.00 -0.13 0.02 -0.02 -0.06 4 1 -0.22 -0.07 -0.14 -0.27 -0.21 -0.18 -0.19 -0.16 -0.11 5 1 0.07 0.30 0.23 -0.01 -0.01 0.09 0.02 0.26 0.03 6 6 -0.08 -0.01 -0.01 0.02 0.06 0.11 0.02 0.01 0.06 7 1 -0.07 -0.18 0.34 -0.01 -0.04 -0.08 0.02 0.23 -0.13 8 1 0.22 0.01 -0.16 -0.27 -0.12 0.25 -0.19 -0.10 0.17 9 6 0.00 0.00 -0.02 -0.02 0.10 -0.02 -0.03 -0.04 0.01 10 1 0.00 0.04 0.19 -0.15 -0.34 0.07 0.11 0.43 -0.09 11 6 0.08 0.01 -0.01 -0.01 0.00 0.13 0.02 -0.02 -0.06 12 1 -0.22 -0.07 -0.14 0.27 0.21 0.18 -0.19 -0.16 -0.11 13 1 0.07 0.30 0.23 0.01 0.01 -0.09 0.02 0.26 0.03 14 6 -0.08 -0.01 -0.01 -0.02 -0.06 -0.11 0.02 0.01 0.06 15 1 -0.07 -0.18 0.34 0.01 0.04 0.08 0.02 0.23 -0.13 16 1 0.22 0.01 -0.16 0.27 0.12 -0.25 -0.19 -0.10 0.17 16 17 18 AG AU AU Frequencies -- 1107.4829 1135.4658 1137.0212 Red. masses -- 1.0526 1.7003 1.0261 Frc consts -- 0.7606 1.2916 0.7816 IR Inten -- 0.0000 4.3201 2.7562 Raman Activ -- 3.5464 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.02 0.00 0.00 0.00 0.00 2 1 0.00 -0.05 -0.25 0.02 0.32 -0.07 0.00 0.03 0.16 3 6 -0.03 0.01 0.01 0.02 0.04 0.10 0.00 -0.02 -0.01 4 1 0.12 -0.21 0.21 0.13 -0.24 0.32 -0.08 0.20 -0.17 5 1 0.00 0.17 -0.29 0.04 0.04 -0.03 -0.04 -0.31 0.25 6 6 0.03 -0.01 0.01 0.02 0.00 -0.11 0.00 0.01 -0.02 7 1 0.00 -0.27 -0.20 0.04 0.05 0.01 0.04 0.39 0.10 8 1 -0.12 0.27 0.11 0.13 -0.35 -0.20 0.08 -0.25 -0.07 9 6 0.00 0.00 0.00 -0.07 -0.02 0.00 0.00 0.00 0.00 10 1 0.00 0.05 0.25 0.02 0.32 -0.07 0.00 0.03 0.16 11 6 0.03 -0.01 -0.01 0.02 0.04 0.10 0.00 -0.02 -0.01 12 1 -0.12 0.21 -0.21 0.13 -0.24 0.32 -0.08 0.20 -0.17 13 1 0.00 -0.17 0.29 0.04 0.04 -0.03 -0.04 -0.31 0.25 14 6 -0.03 0.01 -0.01 0.02 0.00 -0.11 0.00 0.01 -0.02 15 1 0.00 0.27 0.20 0.04 0.05 0.01 0.04 0.39 0.10 16 1 0.12 -0.27 -0.11 0.13 -0.35 -0.20 0.08 -0.25 -0.07 19 20 21 AG AG AG Frequencies -- 1164.9119 1221.6601 1247.1677 Red. masses -- 1.2568 1.1707 1.2331 Frc consts -- 1.0049 1.0294 1.1300 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.8858 12.4712 7.7317 Depolar (P) -- 0.6638 0.0855 0.7500 Depolar (U) -- 0.7979 0.1576 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.01 0.04 0.00 0.00 0.00 0.00 0.02 2 1 -0.02 -0.19 0.04 -0.04 -0.28 0.06 0.00 0.00 -0.01 3 6 -0.01 -0.04 -0.05 -0.04 0.02 -0.03 -0.01 -0.06 0.03 4 1 -0.05 0.35 -0.28 -0.01 0.03 -0.03 0.05 0.33 -0.14 5 1 -0.01 0.16 -0.04 -0.07 -0.44 0.07 0.01 0.32 -0.12 6 6 -0.01 -0.02 0.06 -0.04 0.03 0.02 0.01 0.07 0.00 7 1 -0.01 0.16 -0.03 -0.07 -0.43 0.12 -0.01 -0.34 0.02 8 1 -0.04 0.43 0.11 -0.01 0.04 0.01 -0.06 -0.36 0.01 9 6 -0.04 -0.03 0.01 -0.04 0.00 0.00 0.00 0.00 -0.02 10 1 0.02 0.19 -0.04 0.04 0.28 -0.06 0.00 0.00 0.01 11 6 0.01 0.04 0.05 0.04 -0.02 0.03 0.01 0.06 -0.03 12 1 0.05 -0.35 0.28 0.01 -0.03 0.03 -0.05 -0.33 0.14 13 1 0.01 -0.16 0.04 0.07 0.44 -0.07 -0.01 -0.32 0.12 14 6 0.01 0.02 -0.06 0.04 -0.03 -0.02 -0.01 -0.07 0.00 15 1 0.01 -0.16 0.03 0.07 0.43 -0.12 0.01 0.34 -0.02 16 1 0.04 -0.43 -0.11 0.01 -0.04 -0.01 0.06 0.36 -0.01 22 23 24 AU AU AG Frequencies -- 1266.9155 1368.2205 1391.5169 Red. masses -- 1.3422 1.4596 1.8724 Frc consts -- 1.2693 1.6099 2.1361 IR Inten -- 6.2266 2.9309 0.0000 Raman Activ -- 0.0000 0.0000 23.8178 Depolar (P) -- 0.0000 0.0000 0.2108 Depolar (U) -- 0.0000 0.0000 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 0.00 0.02 0.10 -0.15 0.05 -0.01 2 1 0.00 0.02 -0.01 0.00 0.11 0.51 -0.17 0.00 0.00 3 6 -0.02 -0.06 0.06 -0.05 -0.03 -0.04 0.08 -0.02 0.01 4 1 0.11 0.24 -0.02 -0.03 0.12 -0.11 -0.07 0.09 -0.12 5 1 0.02 0.38 -0.16 -0.04 0.15 -0.23 0.05 -0.10 0.42 6 6 -0.02 -0.08 -0.03 0.05 0.01 -0.05 0.08 -0.02 0.00 7 1 0.02 0.41 -0.01 0.04 -0.23 -0.15 0.05 -0.26 -0.34 8 1 0.11 0.23 -0.08 0.03 -0.15 -0.06 -0.07 0.13 0.07 9 6 0.01 0.03 -0.01 0.00 0.02 0.10 0.15 -0.05 0.01 10 1 0.00 0.02 -0.01 0.00 0.11 0.51 0.17 0.00 0.00 11 6 -0.02 -0.06 0.06 -0.05 -0.03 -0.04 -0.08 0.02 -0.01 12 1 0.11 0.24 -0.02 -0.03 0.12 -0.11 0.07 -0.09 0.12 13 1 0.02 0.38 -0.16 -0.04 0.15 -0.23 -0.05 0.10 -0.42 14 6 -0.02 -0.08 -0.03 0.05 0.01 -0.05 -0.08 0.02 0.00 15 1 0.02 0.41 -0.01 0.04 -0.23 -0.15 -0.05 0.26 0.34 16 1 0.11 0.23 -0.08 0.03 -0.15 -0.06 0.07 -0.13 -0.07 25 26 27 AG AU AU Frequencies -- 1412.3130 1414.3791 1575.5116 Red. masses -- 1.3649 1.9615 1.3998 Frc consts -- 1.6040 2.3119 2.0471 IR Inten -- 0.0000 1.1728 4.9205 Raman Activ -- 26.0991 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.07 0.15 -0.05 0.01 0.00 0.03 0.12 2 1 0.00 -0.13 -0.60 0.18 -0.01 0.00 0.00 -0.10 -0.49 3 6 0.05 -0.01 0.05 -0.08 0.03 -0.03 0.03 -0.02 -0.01 4 1 0.05 0.06 0.02 0.03 -0.19 0.13 -0.22 0.06 -0.20 5 1 0.05 -0.03 0.21 -0.06 0.03 -0.39 0.03 -0.03 -0.14 6 6 -0.05 0.03 0.04 -0.08 0.04 0.02 -0.03 0.02 -0.02 7 1 -0.05 0.11 0.18 -0.06 0.19 0.35 -0.03 -0.03 -0.14 8 1 -0.05 -0.04 0.04 0.03 -0.22 -0.04 0.22 -0.13 -0.17 9 6 0.00 0.01 0.07 0.15 -0.05 0.01 0.00 0.03 0.12 10 1 0.00 0.13 0.60 0.18 -0.01 0.00 0.00 -0.10 -0.49 11 6 -0.05 0.01 -0.05 -0.08 0.03 -0.03 0.03 -0.02 -0.01 12 1 -0.05 -0.06 -0.02 0.03 -0.19 0.13 -0.22 0.06 -0.20 13 1 -0.05 0.03 -0.21 -0.06 0.03 -0.39 0.03 -0.03 -0.14 14 6 0.05 -0.03 -0.04 -0.08 0.04 0.02 -0.03 0.02 -0.02 15 1 0.05 -0.11 -0.18 -0.06 0.19 0.35 -0.03 -0.03 -0.14 16 1 0.05 0.04 -0.04 0.03 -0.22 -0.04 0.22 -0.13 -0.17 28 29 30 AG AU AU Frequencies -- 1606.0968 1677.8285 1679.5173 Red. masses -- 1.2432 1.4331 1.2235 Frc consts -- 1.8895 2.3770 2.0334 IR Inten -- 0.0000 0.1986 11.4532 Raman Activ -- 18.2973 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.10 0.00 0.02 0.09 0.02 -0.02 0.00 2 1 0.00 0.06 0.29 0.00 -0.04 -0.21 0.03 0.00 0.00 3 6 -0.02 -0.01 0.00 -0.02 -0.03 -0.07 -0.03 0.00 -0.06 4 1 0.30 0.00 0.19 0.29 0.06 0.07 0.32 -0.01 0.15 5 1 -0.02 0.13 0.23 -0.04 0.17 0.31 -0.05 0.13 0.30 6 6 0.02 0.01 0.00 0.02 0.00 -0.07 -0.03 0.02 0.05 7 1 0.02 -0.03 0.27 0.04 -0.03 0.35 -0.05 0.00 -0.34 8 1 -0.30 0.08 0.18 -0.28 -0.02 0.09 0.33 -0.07 -0.14 9 6 0.00 0.02 0.10 0.00 0.02 0.09 0.02 -0.02 0.00 10 1 0.00 -0.06 -0.29 0.00 -0.04 -0.21 0.03 0.00 0.00 11 6 0.02 0.01 0.00 -0.02 -0.03 -0.07 -0.03 0.00 -0.06 12 1 -0.30 0.00 -0.19 0.29 0.06 0.07 0.32 -0.01 0.15 13 1 0.02 -0.13 -0.23 -0.04 0.17 0.31 -0.05 0.13 0.30 14 6 -0.02 -0.01 0.00 0.02 0.00 -0.07 -0.03 0.02 0.05 15 1 -0.02 0.03 -0.27 0.04 -0.03 0.35 -0.05 0.00 -0.34 16 1 0.30 -0.08 -0.18 -0.28 -0.02 0.09 0.33 -0.07 -0.14 31 32 33 AG AG AU Frequencies -- 1680.7634 1732.3313 3299.1992 Red. masses -- 1.2188 2.5215 1.0606 Frc consts -- 2.0286 4.4583 6.8015 IR Inten -- 0.0000 0.0000 18.9651 Raman Activ -- 18.7818 3.3872 0.0000 Depolar (P) -- 0.7470 0.7500 0.0000 Depolar (U) -- 0.8552 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 0.00 -0.04 -0.19 -0.02 0.01 0.00 2 1 -0.03 0.01 0.00 0.00 0.07 0.33 0.27 -0.08 0.02 3 6 0.04 0.00 0.06 0.03 0.01 0.12 -0.01 -0.01 -0.03 4 1 -0.33 -0.01 -0.15 -0.22 0.00 -0.02 -0.18 0.16 0.29 5 1 0.05 -0.13 -0.30 0.07 -0.10 -0.31 0.26 -0.01 0.01 6 6 0.04 -0.02 -0.05 -0.03 0.04 0.11 -0.01 0.00 0.03 7 1 0.05 0.00 0.33 -0.07 -0.04 -0.32 0.26 -0.02 -0.01 8 1 -0.33 0.05 0.14 0.22 -0.01 -0.02 -0.18 0.02 -0.33 9 6 0.02 -0.02 0.00 0.00 0.04 0.19 -0.02 0.01 0.00 10 1 0.03 -0.01 0.00 0.00 -0.07 -0.33 0.27 -0.08 0.02 11 6 -0.04 0.00 -0.06 -0.03 -0.01 -0.12 -0.01 -0.01 -0.03 12 1 0.33 0.01 0.15 0.22 0.00 0.02 -0.18 0.16 0.29 13 1 -0.05 0.13 0.30 -0.07 0.10 0.31 0.26 -0.01 0.01 14 6 -0.04 0.02 0.05 0.03 -0.04 -0.11 -0.01 0.00 0.03 15 1 -0.05 0.00 -0.33 0.07 0.04 0.32 0.26 -0.02 -0.01 16 1 0.33 -0.05 -0.14 -0.22 0.01 0.02 -0.18 0.02 -0.33 34 35 36 AG AG AU Frequencies -- 3299.7503 3303.9418 3306.1162 Red. masses -- 1.0589 1.0637 1.0571 Frc consts -- 6.7929 6.8412 6.8076 IR Inten -- 0.0000 0.0000 42.1660 Raman Activ -- 48.5303 146.4900 0.0000 Depolar (P) -- 0.7500 0.2780 0.0000 Depolar (U) -- 0.8571 0.4351 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.38 0.10 -0.02 0.00 0.00 0.00 3 6 -0.01 -0.01 -0.03 0.01 0.01 0.02 0.02 0.01 0.03 4 1 -0.18 0.15 0.29 0.16 -0.14 -0.27 0.17 -0.15 -0.28 5 1 0.32 -0.02 0.02 -0.23 0.02 -0.01 -0.34 0.02 -0.02 6 6 0.01 0.00 -0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 7 1 -0.33 0.02 0.01 -0.23 0.02 0.01 0.34 -0.02 -0.01 8 1 0.18 -0.02 0.33 0.16 -0.02 0.30 -0.17 0.02 -0.32 9 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.38 -0.10 0.02 0.00 0.00 0.00 11 6 0.01 0.01 0.03 -0.01 -0.01 -0.02 0.02 0.01 0.03 12 1 0.18 -0.15 -0.29 -0.16 0.14 0.27 0.17 -0.15 -0.28 13 1 -0.32 0.02 -0.02 0.23 -0.02 0.01 -0.34 0.02 -0.02 14 6 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 15 1 0.33 -0.02 -0.01 0.23 -0.02 -0.01 0.34 -0.02 -0.01 16 1 -0.18 0.02 -0.33 -0.16 0.02 -0.30 -0.17 0.02 -0.32 37 38 39 AU AG AU Frequencies -- 3316.6283 3319.2649 3372.5322 Red. masses -- 1.0876 1.0833 1.1146 Frc consts -- 7.0486 7.0320 7.4694 IR Inten -- 26.8126 0.0000 6.2670 Raman Activ -- 0.0000 322.6919 0.0000 Depolar (P) -- 0.0000 0.1388 0.0000 Depolar (U) -- 0.0000 0.2438 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.05 -0.01 0.00 0.00 0.00 0.00 2 1 0.60 -0.16 0.03 -0.53 0.15 -0.03 0.00 0.00 0.00 3 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.01 0.02 4 1 0.04 -0.04 -0.07 -0.07 0.06 0.11 0.15 -0.14 -0.27 5 1 -0.22 0.01 -0.01 0.27 -0.01 0.02 0.36 -0.01 0.03 6 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.04 0.00 0.02 7 1 -0.22 0.02 0.01 0.27 -0.02 -0.01 -0.37 0.03 0.02 8 1 0.04 0.00 0.08 -0.07 0.01 -0.13 -0.15 0.02 -0.30 9 6 -0.05 0.02 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 10 1 0.60 -0.16 0.03 0.53 -0.15 0.03 0.00 0.00 0.00 11 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.04 0.01 0.02 12 1 0.04 -0.04 -0.07 0.07 -0.06 -0.11 0.15 -0.14 -0.27 13 1 -0.22 0.01 -0.01 -0.27 0.01 -0.02 0.36 -0.01 0.03 14 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.04 0.00 0.02 15 1 -0.22 0.02 0.01 -0.27 0.02 0.01 -0.37 0.03 0.02 16 1 0.04 0.00 0.08 0.07 -0.01 0.13 -0.15 0.02 -0.30 40 41 42 AG AG AU Frequencies -- 3378.1331 3378.5432 3383.0372 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4892 7.4997 IR Inten -- 0.0000 0.0000 43.3181 Raman Activ -- 124.4951 93.7426 0.0000 Depolar (P) -- 0.6446 0.7489 0.0000 Depolar (U) -- 0.7839 0.8564 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 1 0.16 -0.04 0.01 -0.01 0.00 0.00 -0.16 0.05 -0.01 3 6 -0.04 0.01 0.02 0.05 -0.01 -0.02 0.04 -0.01 -0.02 4 1 0.13 -0.13 -0.24 -0.15 0.15 0.28 -0.14 0.13 0.25 5 1 0.32 -0.01 0.03 -0.41 0.01 -0.03 -0.37 0.01 -0.03 6 6 -0.05 0.00 -0.03 -0.04 0.00 -0.02 0.04 0.00 0.02 7 1 0.38 -0.03 -0.03 0.35 -0.02 -0.02 -0.37 0.02 0.02 8 1 0.16 -0.02 0.32 0.13 -0.02 0.26 -0.14 0.02 -0.28 9 6 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 -0.16 0.04 -0.01 0.01 0.00 0.00 -0.16 0.05 -0.01 11 6 0.04 -0.01 -0.02 -0.05 0.01 0.02 0.04 -0.01 -0.02 12 1 -0.13 0.13 0.24 0.15 -0.15 -0.28 -0.14 0.13 0.25 13 1 -0.32 0.01 -0.03 0.41 -0.01 0.03 -0.37 0.01 -0.03 14 6 0.05 0.00 0.03 0.04 0.00 0.02 0.04 0.00 0.02 15 1 -0.38 0.03 0.03 -0.35 0.02 0.02 -0.37 0.02 0.02 16 1 -0.16 0.02 -0.32 -0.13 0.02 -0.26 -0.14 0.02 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.14909 447.74677 730.66123 X -0.09078 0.00117 0.99587 Y 0.97401 0.20848 0.08854 Z -0.20752 0.97802 -0.02006 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19344 0.11854 Rotational constants (GHZ): 4.59048 4.03072 2.47001 1 imaginary frequencies ignored. Zero-point vibrational energy 400697.6 (Joules/Mol) 95.76902 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 300.97 568.79 602.86 606.82 714.63 (Kelvin) 759.33 826.37 1260.53 1261.17 1302.36 1308.58 1465.98 1564.54 1578.88 1593.42 1633.68 1635.92 1676.05 1757.69 1794.39 1822.81 1968.56 2002.08 2032.00 2034.97 2266.81 2310.81 2414.02 2416.45 2418.24 2492.44 4746.81 4747.60 4753.63 4756.76 4771.88 4775.68 4852.32 4860.37 4860.96 4867.43 Zero-point correction= 0.152618 (Hartree/Particle) Thermal correction to Energy= 0.157980 Thermal correction to Enthalpy= 0.158924 Thermal correction to Gibbs Free Energy= 0.124109 Sum of electronic and zero-point Energies= -231.466704 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460398 Sum of electronic and thermal Free Energies= -231.495213 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.134 20.854 73.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.356 Vibrational 97.356 14.893 7.789 Vibration 1 0.642 1.827 2.051 Vibration 2 0.762 1.480 0.980 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.886 Vibration 5 0.852 1.257 0.666 Vibration 6 0.883 1.189 0.592 Vibration 7 0.931 1.087 0.496 Q Log10(Q) Ln(Q) Total Bot 0.820409D-57 -57.085970 -131.445303 Total V=0 0.129755D+14 13.113123 30.194082 Vib (Bot) 0.218642D-69 -69.660266 -160.398691 Vib (Bot) 1 0.949788D+00 -0.022373 -0.051517 Vib (Bot) 2 0.452396D+00 -0.344481 -0.793197 Vib (Bot) 3 0.419379D+00 -0.377393 -0.868980 Vib (Bot) 4 0.415759D+00 -0.381158 -0.877649 Vib (Bot) 5 0.331865D+00 -0.479039 -1.103028 Vib (Bot) 6 0.303665D+00 -0.517605 -1.191829 Vib (Bot) 7 0.266808D+00 -0.573801 -1.321225 Vib (V=0) 0.345801D+01 0.538826 1.240694 Vib (V=0) 1 0.157336D+01 0.196827 0.453212 Vib (V=0) 2 0.117429D+01 0.069774 0.160661 Vib (V=0) 3 0.115259D+01 0.061676 0.142015 Vib (V=0) 4 0.115027D+01 0.060801 0.140000 Vib (V=0) 5 0.110011D+01 0.041437 0.095412 Vib (V=0) 6 0.108499D+01 0.035426 0.081570 Vib (V=0) 7 0.106673D+01 0.028056 0.064601 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128381D+06 5.108499 11.762754 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190429 0.000193144 -0.000041987 2 1 -0.000002081 -0.000007728 0.000006029 3 6 -0.000150484 0.000078694 -0.000060934 4 1 -0.000013120 -0.000024241 0.000001700 5 1 -0.000004124 -0.000015730 0.000026160 6 6 -0.000164831 0.000090151 0.000043647 7 1 -0.000001994 -0.000028212 -0.000020517 8 1 -0.000003721 -0.000022322 0.000000814 9 6 -0.000190429 -0.000193144 0.000041987 10 1 0.000002081 0.000007728 -0.000006029 11 6 0.000150484 -0.000078694 0.000060934 12 1 0.000013120 0.000024241 -0.000001700 13 1 0.000004124 0.000015730 -0.000026160 14 6 0.000164831 -0.000090151 -0.000043647 15 1 0.000001994 0.000028212 0.000020517 16 1 0.000003721 0.000022322 -0.000000814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193144 RMS 0.000078695 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000120795 RMS 0.000034807 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 --- -0.07442 0.00544 0.01086 0.01455 0.01664 Eigenvalues --- 0.02071 0.02893 0.03079 0.04506 0.04657 Eigenvalues --- 0.04985 0.05228 0.06165 0.06294 0.06405 Eigenvalues --- 0.06668 0.06716 0.06835 0.07138 0.08319 Eigenvalues --- 0.08363 0.08701 0.10397 0.12716 0.13938 Eigenvalues --- 0.16255 0.17240 0.18072 0.36666 0.38826 Eigenvalues --- 0.38921 0.39061 0.39135 0.39257 0.39262 Eigenvalues --- 0.39641 0.39718 0.39824 0.39825 0.47185 Eigenvalues --- 0.51495 0.54425 Eigenvectors required to have negative eigenvalues: R9 R6 R11 R2 R3 1 -0.55170 0.55170 0.14739 -0.14739 0.14739 R12 D42 D11 D35 D4 1 -0.14739 -0.11247 -0.11247 -0.11243 -0.11243 Angle between quadratic step and forces= 45.63 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00078703 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 4.64D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00000 0.00000 -0.00005 -0.00005 2.03306 R2 2.62517 0.00004 0.00000 0.00017 0.00017 2.62534 R3 2.62516 0.00004 0.00000 0.00018 0.00018 2.62534 R4 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R5 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R6 3.81975 -0.00012 0.00000 -0.00169 -0.00169 3.81806 R7 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R8 2.03332 0.00000 0.00000 0.00002 0.00002 2.03333 R9 3.81975 -0.00012 0.00000 -0.00169 -0.00169 3.81806 R10 2.03311 0.00000 0.00000 -0.00005 -0.00005 2.03306 R11 2.62517 0.00004 0.00000 0.00017 0.00017 2.62534 R12 2.62516 0.00004 0.00000 0.00018 0.00018 2.62534 R13 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R14 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.03332 0.00000 0.00000 0.00002 0.00002 2.03333 A1 2.06238 0.00001 0.00000 0.00045 0.00045 2.06283 A2 2.06244 0.00000 0.00000 0.00039 0.00039 2.06283 A3 2.10377 0.00001 0.00000 -0.00063 -0.00063 2.10314 A4 2.07702 0.00000 0.00000 0.00006 0.00006 2.07708 A5 2.07513 -0.00001 0.00000 -0.00039 -0.00039 2.07474 A6 1.77811 -0.00004 0.00000 -0.00049 -0.00049 1.77762 A7 1.98656 0.00000 0.00000 -0.00004 -0.00004 1.98651 A8 1.75493 0.00000 0.00000 0.00035 0.00035 1.75528 A9 1.68231 0.00006 0.00000 0.00085 0.00085 1.68316 A10 2.07511 0.00000 0.00000 -0.00036 -0.00036 2.07474 A11 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07708 A12 1.77821 -0.00005 0.00000 -0.00059 -0.00059 1.77762 A13 1.98647 0.00000 0.00000 0.00005 0.00005 1.98651 A14 1.68225 0.00006 0.00000 0.00091 0.00091 1.68316 A15 1.75495 0.00000 0.00000 0.00033 0.00033 1.75528 A16 2.06238 0.00001 0.00000 0.00045 0.00045 2.06283 A17 2.06244 0.00000 0.00000 0.00039 0.00039 2.06283 A18 2.10377 0.00001 0.00000 -0.00063 -0.00063 2.10314 A19 1.77811 -0.00004 0.00000 -0.00049 -0.00049 1.77762 A20 1.75493 0.00000 0.00000 0.00035 0.00035 1.75528 A21 1.68231 0.00006 0.00000 0.00085 0.00085 1.68316 A22 2.07702 0.00000 0.00000 0.00006 0.00006 2.07708 A23 2.07513 -0.00001 0.00000 -0.00039 -0.00039 2.07474 A24 1.98656 0.00000 0.00000 -0.00004 -0.00004 1.98651 A25 1.77821 -0.00005 0.00000 -0.00059 -0.00059 1.77762 A26 1.68225 0.00006 0.00000 0.00091 0.00091 1.68316 A27 1.75495 0.00000 0.00000 0.00033 0.00033 1.75528 A28 2.07511 0.00000 0.00000 -0.00036 -0.00036 2.07474 A29 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07708 A30 1.98647 0.00000 0.00000 0.00005 0.00005 1.98651 D1 0.31481 0.00000 0.00000 0.00075 0.00075 0.31557 D2 2.87099 -0.00002 0.00000 0.00004 0.00004 2.87104 D3 -1.59286 0.00002 0.00000 0.00062 0.00062 -1.59224 D4 3.10118 0.00005 0.00000 0.00151 0.00151 3.10269 D5 -0.62583 0.00004 0.00000 0.00080 0.00080 -0.62503 D6 1.19350 0.00008 0.00000 0.00137 0.00137 1.19488 D7 -2.87108 0.00002 0.00000 0.00004 0.00004 -2.87104 D8 -0.31501 0.00001 0.00000 -0.00056 -0.00056 -0.31557 D9 1.59279 -0.00002 0.00000 -0.00055 -0.00055 1.59224 D10 0.62575 -0.00004 0.00000 -0.00072 -0.00072 0.62503 D11 -3.10136 -0.00005 0.00000 -0.00133 -0.00133 -3.10269 D12 -1.19356 -0.00008 0.00000 -0.00132 -0.00132 -1.19488 D13 -0.95837 -0.00002 0.00000 -0.00113 -0.00113 -0.95950 D14 1.15977 -0.00002 0.00000 -0.00138 -0.00138 1.15839 D15 -3.10352 0.00000 0.00000 -0.00102 -0.00102 -3.10454 D16 -3.10339 -0.00001 0.00000 -0.00115 -0.00115 -3.10454 D17 -0.98525 0.00000 0.00000 -0.00139 -0.00139 -0.98664 D18 1.03465 0.00001 0.00000 -0.00104 -0.00104 1.03361 D19 1.15979 -0.00002 0.00000 -0.00140 -0.00140 1.15839 D20 -3.00526 -0.00002 0.00000 -0.00165 -0.00165 -3.00690 D21 -0.98536 0.00000 0.00000 -0.00129 -0.00129 -0.98664 D22 0.95837 0.00002 0.00000 0.00113 0.00113 0.95950 D23 3.10339 0.00001 0.00000 0.00115 0.00115 3.10454 D24 -1.15979 0.00002 0.00000 0.00140 0.00140 -1.15839 D25 -1.15977 0.00002 0.00000 0.00138 0.00138 -1.15839 D26 0.98525 0.00000 0.00000 0.00139 0.00139 0.98664 D27 3.00526 0.00002 0.00000 0.00165 0.00165 3.00690 D28 3.10352 0.00000 0.00000 0.00102 0.00102 3.10454 D29 -1.03465 -0.00001 0.00000 0.00104 0.00104 -1.03361 D30 0.98536 0.00000 0.00000 0.00129 0.00129 0.98664 D31 1.59286 -0.00002 0.00000 -0.00062 -0.00062 1.59224 D32 -0.31481 0.00000 0.00000 -0.00075 -0.00075 -0.31557 D33 -2.87099 0.00002 0.00000 -0.00004 -0.00004 -2.87104 D34 -1.19350 -0.00008 0.00000 -0.00137 -0.00137 -1.19488 D35 -3.10118 -0.00005 0.00000 -0.00151 -0.00151 -3.10269 D36 0.62583 -0.00004 0.00000 -0.00080 -0.00080 0.62503 D37 -1.59279 0.00002 0.00000 0.00055 0.00055 -1.59224 D38 2.87108 -0.00002 0.00000 -0.00004 -0.00004 2.87104 D39 0.31501 -0.00001 0.00000 0.00056 0.00056 0.31557 D40 1.19356 0.00008 0.00000 0.00132 0.00132 1.19488 D41 -0.62575 0.00004 0.00000 0.00072 0.00072 -0.62503 D42 3.10136 0.00005 0.00000 0.00133 0.00133 3.10269 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002280 0.001800 NO RMS Displacement 0.000787 0.001200 YES Predicted change in Energy=-9.073568D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RHF|3-21G|C6H10|RP2513|19-Jan-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.4233338536,-1.346344306,0.2869234716|H,1.46 07016197,-1.6255796976,0.3453034589|C,-0.1543136312,-1.2288698989,-0.9 709868024|H,0.3320121668,-1.6887824173,-1.813424286|H,-1.22530225,-1.2 017455874,-1.0499134036|C,-0.1515622378,-0.7250803038,1.3884361712|H,- 1.2223922833,-0.6675288956,1.451727704|H,0.3367112902,-0.8011381158,2. 3442321357|C,-0.4233338536,1.346344306,-0.2869234716|H,-1.4607016197,1 .6255796976,-0.3453034589|C,0.1543136312,1.2288698989,0.9709868024|H,- 0.3320121668,1.6887824173,1.813424286|H,1.22530225,1.2017455874,1.0499 134036|C,0.1515622378,0.7250803038,-1.3884361712|H,1.2223922833,0.6675 288956,-1.451727704|H,-0.3367112902,0.8011381158,-2.3442321357||Versio n=EM64W-G09RevD.01|State=1-AG|HF=-231.6193216|RMSD=1.009e-009|RMSF=7.8 69e-005|ZeroPoint=0.1526176|Thermal=0.1579795|Dipole=0.,0.,0.|DipoleDe riv=0.0544383,-0.2640552,0.0563367,0.089774,-0.681676,0.1504604,-0.019 2136,0.1509049,-0.0085641,-0.112127,0.1225419,-0.0259965,0.0077403,0.1 570005,-0.026818,-0.0014758,-0.0269537,0.0372151,0.093089,0.1046171,0. 0689196,-0.0797651,0.1886111,0.0959173,-0.0846305,0.0679925,-0.0293846 ,0.0282654,0.0305261,0.04007,0.0025607,0.0467272,-0.1453036,0.0378248, -0.0857783,-0.0214144,-0.0924373,-0.0438631,-0.0281243,0.0202636,0.030 9792,-0.0136758,0.0188366,-0.0252146,0.0324694,0.093103,0.067086,-0.10 57853,-0.0385973,0.0911346,-0.1496977,0.1097298,-0.1221459,0.068005,-0 .092433,-0.0284495,0.0438296,0.0109033,0.045719,0.0076819,-0.0252257,0 .0193535,0.0176875,0.0281015,0.0115968,-0.0492497,-0.0128794,0.1215045 ,0.0814355,-0.0358457,0.0218415,-0.0960139,0.0544383,-0.2640552,0.0563 367,0.089774,-0.681676,0.1504604,-0.0192136,0.1509049,-0.0085641,-0.11 2127,0.1225419,-0.0259965,0.0077403,0.1570005,-0.026818,-0.0014758,-0. 0269537,0.0372151,0.093089,0.1046171,0.0689196,-0.0797651,0.1886111,0. 0959173,-0.0846305,0.0679925,-0.0293846,0.0282654,0.0305261,0.04007,0. 0025607,0.0467272,-0.1453036,0.0378248,-0.0857783,-0.0214144,-0.092437 3,-0.0438631,-0.0281243,0.0202636,0.0309792,-0.0136758,0.0188366,-0.02 52146,0.0324694,0.093103,0.067086,-0.1057853,-0.0385973,0.0911346,-0.1 496977,0.1097298,-0.1221459,0.068005,-0.092433,-0.0284495,0.0438296,0. 0109033,0.045719,0.0076819,-0.0252257,0.0193535,0.0176875,0.0281015,0. 0115968,-0.0492497,-0.0128794,0.1215045,0.0814355,-0.0358457,0.0218415 ,-0.0960139|Polar=51.1142102,-7.0077846,63.1805524,1.5190002,1.6715885 ,70.6038687|PolarDeriv=-3.2921185,-0.9872892,2.9111266,0.2212241,-0.26 89438,1.6954625,0.275816,4.4991439,-10.8282645,-0.1138482,2.8538025,0. 5257749,-0.0455986,-0.1122833,2.8907184,3.9841528,0.690536,-0.7040688, 7.6788928,-3.5363095,1.7330567,0.7477649,-0.3160078,0.3049834,-0.51581 29,1.7623774,-1.2125203,-0.083295,-0.0259539,-0.4299031,0.1042526,-0.0 801711,-0.106027,1.3891246,-0.8053827,0.4509645,2.483114,-0.3864971,-2 .5801262,0.3901547,-1.8745558,-2.0484366,0.0411638,-6.7487936,1.332011 2,0.0903114,-2.6096212,-2.6839359,-0.9944612,2.1221961,-4.7529599,-3.6 694258,0.0605932,2.6222354,0.7718557,-1.2505631,0.9624203,-2.1823344,1 .2163401,1.8182119,-0.199047,1.6594118,-3.009629,0.4760193,-2.7192032, -1.9431447,-0.7191227,0.4267071,-1.7020885,1.4623447,-3.5006318,-6.163 1041,-6.40453,-1.7264016,-0.9068605,-1.787489,-0.5479207,-0.8576074,-0 .7078448,-0.9186469,-0.8872307,-0.1757559,-0.5671366,0.2287474,-0.1556 001,-0.3696463,-0.1649106,-1.4574066,-0.930229,-1.3751472,2.4847411,-0 .5157114,-1.0864625,-0.2175088,1.4427855,-3.5344217,0.4419482,-7.06021 33,3.8457813,1.4157154,-0.8730486,-4.2054794,0.8703456,-0.6094113,2.19 37389,-3.3594726,-2.5711837,0.3246039,-6.3943949,-0.8420807,-0.4897052 ,2.3442917,0.3832943,-1.2799972,-0.5807655,-0.8033004,-0.3860208,-0.11 46274,0.6575419,0.4164645,0.4382123,0.0783741,-0.1837438,-1.5731615,-0 .4785731,1.8687758,0.7838538,-0.251765,0.1984578,2.5102123,-0.4947022, 2.5905088,0.1111321,1.2935039,-0.8030277,-0.4005779,1.7415139,-0.50776 17,0.7434624,-0.3526446,0.1789813,1.8433297,-1.5135232,9.0102851,3.292 1185,0.9872892,-2.9111266,-0.2212241,0.2689438,-1.6954625,-0.275816,-4 .4991439,10.8282645,0.1138482,-2.8538025,-0.5257749,0.0455986,0.112283 3,-2.8907184,-3.9841528,-0.690536,0.7040688,-7.6788928,3.5363095,-1.73 30567,-0.7477649,0.3160078,-0.3049834,0.5158129,-1.7623774,1.2125203,0 .083295,0.0259539,0.4299031,-0.1042526,0.0801711,0.106027,-1.3891246,0 .8053827,-0.4509645,-2.483114,0.3864971,2.5801262,-0.3901547,1.8745558 ,2.0484366,-0.0411638,6.7487936,-1.3320112,-0.0903114,2.6096212,2.6839 359,0.9944612,-2.1221961,4.7529599,3.6694258,-0.0605932,-2.6222354,-0. 7718557,1.2505631,-0.9624203,2.1823344,-1.2163401,-1.8182119,0.199047, -1.6594118,3.009629,-0.4760193,2.7192032,1.9431447,0.7191227,-0.426707 1,1.7020885,-1.4623447,3.5006318,6.1631041,6.40453,1.7264016,0.9068605 ,1.787489,0.5479207,0.8576074,0.7078448,0.9186469,0.8872307,0.1757559, 0.5671366,-0.2287474,0.1556001,0.3696463,0.1649106,1.4574066,0.930229, 1.3751472,-2.4847411,0.5157114,1.0864625,0.2175088,-1.4427855,3.534421 7,-0.4419482,7.0602133,-3.8457813,-1.4157154,0.8730486,4.2054794,-0.87 03456,0.6094113,-2.1937389,3.3594726,2.5711837,-0.3246039,6.3943949,0. 8420807,0.4897052,-2.3442917,-0.3832943,1.2799972,0.5807655,0.8033004, 0.3860208,0.1146274,-0.6575419,-0.4164645,-0.4382123,-0.0783741,0.1837 438,1.5731615,0.4785731,-1.8687758,-0.7838538,0.251765,-0.1984578,-2.5 102123,0.4947022,-2.5905088,-0.1111321,-1.2935039,0.8030277,0.4005779, -1.7415139,0.5077617,-0.7434624,0.3526446,-0.1789813,-1.8433297,1.5135 232,-9.0102851|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=CI [X(C6H10 )]|NImag=1||0.70711108,-0.18161420,0.29866950,0.03878028,0.09044667,0. 70190707,-0.33959090,0.08430326,-0.01767947,0.36165101,0.07473437,-0.0 6578962,-0.00117324,-0.09283199,0.05740626,-0.01563429,-0.00118775,-0. 07060819,0.01947863,0.00354936,0.07273224,-0.18462915,0.02430623,-0.10 516835,-0.01301597,0.00214265,-0.03741288,0.71581816,0.01640461,-0.081 41941,-0.08117807,0.00386548,0.00396596,0.00685130,-0.08401752,0.15055 065,-0.12009874,0.01292534,-0.29244987,0.00221015,-0.00007707,0.000291 78,0.03665141,0.19131678,0.70427957,0.01007538,-0.00910128,-0.01121039 ,0.00079701,-0.00161765,0.00070993,-0.13144914,0.06637637,0.10670031,0 .13080299,-0.00284807,0.00774499,0.01661547,-0.00193849,-0.00445704,0. 00050506,0.06387020,-0.09464114,-0.11883863,-0.06874267,0.10283905,0.0 2043349,-0.01865529,-0.02337190,0.00003901,0.00165766,0.00104945,0.103 76832,-0.10311357,-0.24576938,-0.11554260,0.11333730,0.26609887,-0.012 57069,0.00216655,0.00429222,0.00075951,0.00033849,-0.00199812,-0.37067 814,0.01747494,-0.02466988,-0.01232191,-0.00025868,-0.00243343,0.39265 952,0.01000551,0.00281569,0.01616304,0.00233075,0.00646037,0.00047514, 0.00646388,-0.03110819,-0.01762367,0.01642694,0.00121803,0.00209003,-0 .01573343,0.04826249,-0.03852195,0.00165080,-0.00189344,-0.00288490,-0 .00186047,-0.00481913,-0.01516308,-0.00682419,-0.06525160,0.02811850,0 .00085241,0.00401953,0.02464946,0.00158742,0.06652596,-0.18414910,0.06 495963,0.08585685,-0.01293744,0.01724087,0.03330682,0.01985119,-0.0181 6940,-0.00279185,-0.00022339,0.00360423,-0.00516295,0.00127226,0.00060 920,-0.00067589,0.71567497,0.06405221,-0.09124318,-0.00906353,0.002614 65,0.00081380,-0.00711111,-0.01558341,0.08446075,-0.07458011,-0.001056 94,-0.00174472,0.00241739,-0.00239531,-0.01396848,0.00353908,-0.091808 71,0.10036721,0.10265566,-0.10317359,-0.28310666,-0.00355991,-0.000200 10,0.00336610,0.00977934,0.00704597,-0.06660254,-0.00418433,-0.0018977 5,-0.00422647,0.00011886,-0.00360432,0.00200689,0.00096706,0.07909862, 0.75458541,-0.01250201,0.00022781,-0.00477113,0.00076939,0.00112209,0. 00167362,0.00127447,-0.00223711,0.00087046,0.00046898,0.00077100,-0.00 016974,0.00038755,-0.00064293,0.00096439,-0.37058076,0.02618251,0.0160 3639,0.39254713,0.02483626,-0.00462385,-0.01499691,0.00329659,0.005094 01,-0.00491948,0.00084715,-0.01127726,0.00954449,0.00005799,0.00027684 ,-0.00005170,-0.00098108,0.00198324,-0.00042657,0.01227308,-0.02771314 ,0.00078435,-0.02459357,0.05015674,0.03111867,-0.00045277,0.00547321,0 .00167072,-0.00257869,-0.00346194,0.00036452,0.00240926,-0.00068374,-0 .00055409,-0.00047107,0.00031895,-0.00061947,-0.00061767,-0.00035494,0 .01184888,-0.01004298,-0.06873002,-0.01677952,0.00581141,0.06473932,0. 01006048,-0.00372108,0.01386836,0.00079656,-0.00176748,0.00001297,-0.0 0020330,0.00073478,0.00424488,0.00074986,0.00062172,0.00066789,0.00047 014,0.00027950,0.00048166,-0.13194061,0.01708938,-0.12483880,-0.012387 32,0.00351832,-0.03234163,0.13134448,-0.01101028,0.00332199,-0.0285420 5,-0.00178326,-0.00434308,0.00191267,0.00540099,-0.00235855,0.00104627 ,0.00029257,0.00042920,-0.00082707,0.00077386,0.00047883,0.00039774,0. 01602985,-0.03712152,0.02552581,0.00076587,0.00058686,0.00069777,-0.01 564212,0.04558502,-0.01754672,0.00673421,-0.01892976,0.00075668,0.0007 5863,0.00093559,0.00323160,-0.00325796,-0.00363466,-0.00086771,0.00010 696,-0.00117711,-0.00016065,-0.00002029,0.00011621,-0.12115364,0.00979 230,-0.30278399,0.00236161,-0.00056355,0.00471170,0.13393406,-0.014718 04,0.32279988,0.00448143,0.00348334,-0.00087325,0.00049608,0.00027274, -0.00005988,-0.00044831,0.00480848,-0.00764465,-0.00052225,-0.00240655 ,-0.00018265,0.00159368,-0.00351615,-0.00091368,-0.00047045,0.00780067 ,0.00506065,0.00159180,-0.00286695,0.00227414,-0.00052707,-0.00213598, 0.00115290,0.70711108,0.00348334,-0.02415316,-0.01748454,-0.00028896,0 .00033694,-0.00026312,0.01055838,-0.04683720,0.01684591,-0.00003219,-0 .00000523,-0.00031086,0.00154038,0.00253160,-0.00263140,0.00387563,0.0 0301462,0.01216089,0.00047411,-0.00189406,0.00267625,-0.00113762,-0.00 246962,0.00071924,-0.18161420,0.29866950,-0.00087325,-0.01748454,-0.10 229111,0.00006035,-0.00026250,-0.00084101,0.01417540,-0.09927817,0.067 87656,0.00271395,0.00622920,-0.00156283,0.00229299,0.01256884,-0.00179 061,-0.01714560,0.12828763,0.01804831,-0.00272718,-0.01251268,0.002634 36,-0.00246502,-0.00581918,0.00090586,0.03878028,0.09044667,0.70190707 ,0.00049608,-0.00028896,0.00006035,0.00000504,-0.00014778,0.00003145,- 0.00025045,-0.00027026,0.00014010,0.00019658,0.00010577,-0.00001600,0. 00018866,0.00050393,0.00004760,-0.00025065,-0.00030333,-0.00001587,0.0 0018877,0.00044114,-0.00024966,0.00019680,0.00010248,-0.00002887,-0.33 959090,0.08430326,-0.01767947,0.36165101,0.00027274,0.00033694,-0.0002 6250,-0.00014778,-0.00050307,0.00009157,0.00089560,0.00058671,0.000306 19,-0.00007503,0.00003798,0.00000250,-0.00061430,-0.00010356,0.0002307 8,0.00091591,0.00064418,-0.00029592,-0.00056244,-0.00007212,-0.0001644 6,-0.00004609,-0.00007771,0.00001575,0.07473437,-0.06578962,-0.0011732 4,-0.09283199,0.05740626,-0.00005988,-0.00026312,-0.00084101,0.0000314 5,0.00009157,-0.00009475,-0.00023988,-0.00042891,0.00067703,-0.0000549 1,0.00027457,-0.00003714,0.00000283,-0.00023514,0.00007282,-0.00014475 ,0.00044350,0.00061674,0.00024813,0.00029903,0.00004185,0.00008031,-0. 00025669,0.00007856,-0.01563429,-0.00118775,-0.07060819,0.01947863,0.0 0354936,0.07273224,-0.00044831,0.01055838,0.01417540,-0.00025045,0.000 89560,-0.00023988,-0.00307603,0.01310570,-0.00894598,-0.00030013,-0.00 043514,0.00021844,-0.00005854,-0.00105995,0.00022415,-0.03211259,-0.01 796426,-0.00261573,-0.00237279,-0.01569676,0.00318281,0.00165072,0.007 16626,-0.00205007,-0.18462915,0.02430623,-0.10516835,-0.01301597,0.002 14265,-0.03741288,0.71581816,0.00480848,-0.04683720,-0.09927817,-0.000 27026,0.00058671,-0.00042891,0.01310570,-0.06649345,0.05663639,0.00258 388,0.00485399,-0.00096341,0.00172330,0.00787406,-0.00142065,-0.015200 98,0.11424583,0.02535837,-0.00318454,-0.02038808,0.00547788,-0.0039977 3,-0.01201470,0.00136899,0.01640461,-0.08141941,-0.08117807,0.00386548 ,0.00396596,0.00685130,-0.08401752,0.15055065,-0.00764465,0.01684591,0 .06787656,0.00014010,0.00030619,0.00067703,-0.00894598,0.05663639,-0.0 5066605,-0.00193138,-0.00472273,0.00161768,-0.00187731,-0.00759308,0.0 0174674,0.00965039,-0.09617546,-0.04416223,0.00208865,0.01303596,-0.00 409816,0.00540344,0.01795342,-0.00317111,-0.12009874,0.01292534,-0.292 44987,0.00221015,-0.00007707,0.00029178,0.03665141,0.19131678,0.704279 57,-0.00052225,-0.00003219,0.00271395,0.00019658,-0.00007503,-0.000054 91,-0.00030013,0.00258388,-0.00193138,-0.00004941,-0.00012671,0.000013 69,-0.00008313,-0.00034320,0.00006379,0.00164114,-0.00585085,-0.003302 31,0.00033738,0.00036842,-0.00042965,-0.00011997,0.00084035,-0.0002428 0,0.01007538,-0.00910128,-0.01121039,0.00079701,-0.00161765,0.00070993 ,-0.13144914,0.06637637,0.10670031,0.13080299,-0.00240655,-0.00000523, 0.00622920,0.00010577,0.00003798,0.00027457,-0.00043514,0.00485399,-0. 00472273,-0.00012671,-0.00064984,0.00014624,-0.00017427,-0.00071511,0. 00018165,0.00734498,-0.01774108,-0.01144989,-0.00025450,0.00161877,-0. 00102172,0.00086719,0.00093529,0.00015293,-0.00284807,0.00774499,0.016 61547,-0.00193849,-0.00445704,0.00050506,0.06387020,-0.09464114,-0.118 83863,-0.06874267,0.10283905,-0.00018265,-0.00031086,-0.00156283,-0.00 001600,0.00000250,-0.00003714,0.00021844,-0.00096341,0.00161768,0.0000 1369,0.00014624,-0.00005416,0.00008137,0.00017266,-0.00008356,-0.00105 056,0.00516216,0.00256622,-0.00054358,-0.00065973,0.00023377,-0.000120 71,-0.00040431,0.00037809,0.02043349,-0.01865529,-0.02337190,0.0000390 1,0.00165766,0.00104945,0.10376832,-0.10311357,-0.24576938,-0.11554260 ,0.11333730,0.26609887,0.00159368,0.00154038,0.00229299,0.00018866,-0. 00061430,0.00000283,-0.00005854,0.00172330,-0.00187731,-0.00008313,-0. 00017427,0.00008137,-0.00003406,-0.00014561,0.00009299,-0.00237445,-0. 00376049,-0.00060264,0.00045032,0.00005478,0.00023188,0.00033928,-0.00 000914,0.00059891,-0.01257069,0.00216655,0.00429222,0.00075951,0.00033 849,-0.00199812,-0.37067814,0.01747494,-0.02466988,-0.01232191,-0.0002 5868,-0.00243343,0.39265952,-0.00351615,0.00253160,0.01256884,0.000503 93,-0.00010356,-0.00023514,-0.00105995,0.00787406,-0.00759308,-0.00034 320,-0.00071511,0.00017266,-0.00014561,-0.00109736,0.00028535,-0.01564 591,-0.02456478,-0.00384335,-0.00004525,-0.00208148,0.00033340,0.00051 273,0.00201465,-0.00013838,0.01000551,0.00281569,0.01616304,0.00233075 ,0.00646037,0.00047514,0.00646388,-0.03110819,-0.01762367,0.01642694,0 .00121803,0.00209003,-0.01573343,0.04826249,-0.00091368,-0.00263140,-0 .00179061,0.00004760,0.00023078,0.00007282,0.00022415,-0.00142065,0.00 174674,0.00006379,0.00018165,-0.00008356,0.00009299,0.00028535,-0.0000 4837,0.00351150,0.00368854,0.00008045,-0.00023514,0.00052478,-0.000163 10,0.00024061,0.00022472,-0.00016385,-0.03852195,0.00165080,-0.0018934 4,-0.00288490,-0.00186047,-0.00481913,-0.01516308,-0.00682419,-0.06525 160,0.02811850,0.00085241,0.00401953,0.02464946,0.00158742,0.06652596, -0.00047045,0.00387563,-0.01714560,-0.00025065,0.00091591,-0.00014475, -0.03211259,-0.01520098,0.00965039,0.00164114,0.00734498,-0.00105056,- 0.00237445,-0.01564591,0.00351150,-0.00304752,0.01549397,0.00277981,-0 .00005526,-0.00104493,0.00022560,-0.00029734,-0.00047742,-0.00002167,- 0.18414910,0.06495963,0.08585685,-0.01293744,0.01724087,0.03330682,0.0 1985119,-0.01816940,-0.00279185,-0.00022339,0.00360423,-0.00516295,0.0 0127226,0.00060920,-0.00067589,0.71567497,0.00780067,0.00301462,0.1282 8763,-0.00030333,0.00064418,0.00044350,-0.01796426,0.11424583,-0.09617 546,-0.00585085,-0.01774108,0.00516216,-0.00376049,-0.02456478,0.00368 854,0.01549397,-0.10609421,-0.03188692,0.00234048,0.01020965,-0.002370 88,0.00314942,0.00643506,-0.00119822,0.06405221,-0.09124318,-0.0090635 3,0.00261465,0.00081380,-0.00711111,-0.01558341,0.08446075,-0.07458011 ,-0.00105694,-0.00174472,0.00241739,-0.00239531,-0.01396848,0.00353908 ,-0.09180871,0.10036721,0.00506065,0.01216089,0.01804831,-0.00001587,- 0.00029592,0.00061674,-0.00261573,0.02535837,-0.04416223,-0.00330231,- 0.01144989,0.00256622,-0.00060264,-0.00384335,0.00008045,0.00277981,-0 .03188692,-0.01110044,0.00101128,0.00380702,-0.00059399,0.00071055,0.0 0257080,0.00003622,0.10265566,-0.10317359,-0.28310666,-0.00355991,-0.0 0020010,0.00336610,0.00977934,0.00704597,-0.06660254,-0.00418433,-0.00 189775,-0.00422647,0.00011886,-0.00360432,0.00200689,0.00096706,0.0790 9862,0.75458541,0.00159180,0.00047411,-0.00272718,0.00018877,-0.000562 44,0.00024813,-0.00237279,-0.00318454,0.00208865,0.00033738,-0.0002545 0,-0.00054358,0.00045032,-0.00004525,-0.00023514,-0.00005526,0.0023404 8,0.00101128,-0.00003435,-0.00017101,-0.00002526,-0.00008329,-0.000192 53,-0.00000298,-0.01250201,0.00022781,-0.00477113,0.00076939,0.0011220 9,0.00167362,0.00127447,-0.00223711,0.00087046,0.00046898,0.00077100,- 0.00016974,0.00038755,-0.00064293,0.00096439,-0.37058076,0.02618251,0. 01603639,0.39254713,-0.00286695,-0.00189406,-0.01251268,0.00044114,-0. 00007212,0.00029903,-0.01569676,-0.02038808,0.01303596,0.00036842,0.00 161877,-0.00065973,0.00005478,-0.00208148,0.00052478,-0.00104493,0.010 20965,0.00380702,-0.00017101,-0.00113450,0.00020105,-0.00033943,-0.000 74163,0.00012252,0.02483626,-0.00462385,-0.01499691,0.00329659,0.00509 401,-0.00491948,0.00084715,-0.01127726,0.00954449,0.00005799,0.0002768 4,-0.00005170,-0.00098108,0.00198324,-0.00042657,0.01227308,-0.0277131 4,0.00078435,-0.02459357,0.05015674,0.00227414,0.00267625,0.00263436,- 0.00024966,-0.00016446,0.00004185,0.00318281,0.00547788,-0.00409816,-0 .00042965,-0.00102172,0.00023377,0.00023188,0.00033340,-0.00016310,0.0 0022560,-0.00237088,-0.00059399,-0.00002526,0.00020105,-0.00001032,0.0 0008205,0.00011321,-0.00005695,0.03111867,-0.00045277,0.00547321,0.001 67072,-0.00257869,-0.00346194,0.00036452,0.00240926,-0.00068374,-0.000 55409,-0.00047107,0.00031895,-0.00061947,-0.00061767,-0.00035494,0.011 84888,-0.01004298,-0.06873002,-0.01677952,0.00581141,0.06473932,-0.000 52707,-0.00113762,-0.00246502,0.00019680,-0.00004609,0.00008031,0.0016 5072,-0.00399773,0.00540344,-0.00011997,0.00086719,-0.00012071,0.00033 928,0.00051273,0.00024061,-0.00029734,0.00314942,0.00071055,-0.0000832 9,-0.00033943,0.00008205,-0.00004943,-0.00012149,0.00003935,0.01006048 ,-0.00372108,0.01386836,0.00079656,-0.00176748,0.00001297,-0.00020330, 0.00073478,0.00424488,0.00074986,0.00062172,0.00066789,0.00047014,0.00 027950,0.00048166,-0.13194061,0.01708938,-0.12483880,-0.01238732,0.003 51832,-0.03234163,0.13134448,-0.00213598,-0.00246962,-0.00581918,0.000 10248,-0.00007771,-0.00025669,0.00716626,-0.01201470,0.01795342,0.0008 4035,0.00093529,-0.00040431,-0.00000914,0.00201465,0.00022472,-0.00047 742,0.00643506,0.00257080,-0.00019253,-0.00074163,0.00011321,-0.000121 49,-0.00066009,0.00012492,-0.01101028,0.00332199,-0.02854205,-0.001783 26,-0.00434308,0.00191267,0.00540099,-0.00235855,0.00104627,0.00029257 ,0.00042920,-0.00082707,0.00077386,0.00047883,0.00039774,0.01602985,-0 .03712152,0.02552581,0.00076587,0.00058686,0.00069777,-0.01564212,0.04 558502,0.00115290,0.00071924,0.00090586,-0.00002887,0.00001575,0.00007 856,-0.00205007,0.00136899,-0.00317111,-0.00024280,0.00015293,0.000378 09,0.00059891,-0.00013838,-0.00016385,-0.00002167,-0.00119822,0.000036 22,-0.00000298,0.00012252,-0.00005695,0.00003935,0.00012492,-0.0000446 9,-0.01754672,0.00673421,-0.01892976,0.00075668,0.00075863,0.00093559, 0.00323160,-0.00325796,-0.00363466,-0.00086771,0.00010696,-0.00117711, -0.00016065,-0.00002029,0.00011621,-0.12115364,0.00979230,-0.30278399, 0.00236161,-0.00056355,0.00471170,0.13393406,-0.01471804,0.32279988||- 0.00019043,-0.00019314,0.00004199,0.00000208,0.00000773,-0.00000603,0. 00015048,-0.00007869,0.00006093,0.00001312,0.00002424,-0.00000170,0.00 000412,0.00001573,-0.00002616,0.00016483,-0.00009015,-0.00004365,0.000 00199,0.00002821,0.00002052,0.00000372,0.00002232,-0.00000081,0.000190 43,0.00019314,-0.00004199,-0.00000208,-0.00000773,0.00000603,-0.000150 48,0.00007869,-0.00006093,-0.00001312,-0.00002424,0.00000170,-0.000004 12,-0.00001573,0.00002616,-0.00016483,0.00009015,0.00004365,-0.0000019 9,-0.00002821,-0.00002052,-0.00000372,-0.00002232,0.00000081|||@ IF YOU GET CONFUSED, LOGIC OUT YOUR DILEMMA -- PICKER X-RAY CORP. DIGITAL PRINTER MANUAL CA. 1964 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 11:12:14 2016.