Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4476. 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 11-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\ts_chair_guess_b ernycalc.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 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=2,140=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=1/1,2,3; 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 0.31169 0.69338 2.74471 H 0.2096 1.7582 2.7193 H 1.28265 0.24749 2.68713 C -0.82629 -0.11724 2.8534 H -0.72421 -1.18205 2.87882 C -2.09798 0.46675 2.92881 H -2.96686 -0.15217 3.01181 H -2.20007 1.53157 2.9034 C -2.25654 0.63347 0.76418 H -2.18251 -0.41261 0.97662 H -3.21424 1.11051 0.75227 C -1.09917 1.37876 0.50154 H -1.1732 2.42484 0.28909 C 0.15515 0.75396 0.51714 H 1.03882 1.32301 0.3166 H 0.22917 -0.29212 0.72958 Add virtual bond connecting atoms C9 and C6 Dist= 4.11D+00. Add virtual bond connecting atoms H10 and C6 Dist= 4.05D+00. Add virtual bond connecting atoms H10 and H7 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.22D+00. Add virtual bond connecting atoms H16 and C1 Dist= 4.24D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4014 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2339 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.2447 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4014 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.1768 calculate D2E/DX2 analytically ! ! R11 R(6,10) 2.1428 calculate D2E/DX2 analytically ! ! R12 R(7,10) 2.1966 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.4014 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.4014 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 86.7119 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 114.3352 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 91.2166 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 78.5857 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 92.0703 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 77.6331 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 120.0 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 120.0 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 120.0 calculate D2E/DX2 analytically ! ! A14 A(4,6,8) 120.0 calculate D2E/DX2 analytically ! ! A15 A(4,6,9) 92.5507 calculate D2E/DX2 analytically ! ! A16 A(4,6,10) 79.383 calculate D2E/DX2 analytically ! ! A17 A(7,6,8) 120.0 calculate D2E/DX2 analytically ! ! A18 A(7,6,9) 93.5709 calculate D2E/DX2 analytically ! ! A19 A(8,6,9) 83.8699 calculate D2E/DX2 analytically ! ! A20 A(8,6,10) 112.5192 calculate D2E/DX2 analytically ! ! A21 A(6,9,11) 96.3389 calculate D2E/DX2 analytically ! ! A22 A(6,9,12) 99.6101 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 120.0 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 120.0 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 120.0 calculate D2E/DX2 analytically ! ! A26 A(7,10,9) 92.484 calculate D2E/DX2 analytically ! ! A27 A(9,12,13) 120.0 calculate D2E/DX2 analytically ! ! A28 A(9,12,14) 120.0 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 120.0 calculate D2E/DX2 analytically ! ! A30 A(1,14,12) 94.9285 calculate D2E/DX2 analytically ! ! A31 A(1,14,15) 98.2466 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 120.0 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 120.0 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.9999 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0001 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0001 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.9999 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 92.6024 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -87.3976 calculate D2E/DX2 analytically ! ! D7 D(16,1,4,5) 68.8669 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,6) -111.133 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,12) -58.1823 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) 63.1229 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,12) -178.1636 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,15) -56.8584 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 61.7565 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -176.9383 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,7) -179.9999 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,8) 0.0002 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,9) 84.3928 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,10) 109.9818 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 0.0001 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -179.9998 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -95.6071 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) -70.0182 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -178.3246 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -56.3836 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,11) 61.3939 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,12) -176.6652 calculate D2E/DX2 analytically ! ! D27 D(8,6,9,11) -58.4179 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,12) 63.5231 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,6) 57.5839 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,7) -63.6657 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,7) 116.3343 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,13) -103.1239 calculate D2E/DX2 analytically ! ! D33 D(6,9,12,14) 76.8761 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) -179.9999 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) 0.0001 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,13) 0.0001 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,14) -179.9999 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,1) -77.5244 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,15) -179.9999 calculate D2E/DX2 analytically ! ! D40 D(9,12,14,16) 0.0002 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) 102.4757 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) 0.0001 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -179.9998 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.311688 0.693382 2.744710 2 1 0 0.209602 1.758198 2.719298 3 1 0 1.282650 0.247491 2.687132 4 6 0 -0.826295 -0.117237 2.853404 5 1 0 -0.724208 -1.182052 2.878818 6 6 0 -2.097982 0.466755 2.928813 7 1 0 -2.966857 -0.152170 3.011805 8 1 0 -2.200069 1.531570 2.903396 9 6 0 -2.256536 0.633473 0.764179 10 1 0 -2.182510 -0.412609 0.976625 11 1 0 -3.214236 1.110515 0.752266 12 6 0 -1.099171 1.378756 0.501536 13 1 0 -1.173197 2.424838 0.289090 14 6 0 0.155147 0.753965 0.517135 15 1 0 1.038821 1.323005 0.316603 16 1 0 0.229173 -0.292118 0.729577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.401400 2.146700 2.146700 0.000000 5 H 2.146700 3.089097 2.471400 1.070000 0.000000 6 C 2.427296 2.652671 3.396345 1.401400 2.146700 7 H 3.396345 3.718193 4.280590 2.146700 2.471400 8 H 2.652671 2.427296 3.718193 2.146700 3.089097 9 C 3.243743 3.342055 4.046303 2.640837 3.180544 10 H 3.251210 3.670355 3.920319 2.334281 2.517345 11 H 4.071360 4.001421 4.970966 3.409460 3.997290 12 C 2.737169 2.602947 3.424860 2.800668 3.514229 13 H 3.351551 2.874448 4.064804 3.627422 4.462952 14 C 2.233890 2.420944 2.497332 2.679622 3.177888 15 H 2.611676 2.578747 2.614496 3.462415 3.993561 16 H 2.244722 2.857125 2.287578 2.378074 2.513992 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.853294 0.000000 9 C 2.176827 2.484677 2.320780 0.000000 10 H 2.142770 2.196586 2.737259 1.070000 0.000000 11 H 2.529388 2.600209 2.415198 1.070000 1.853294 12 C 2.778677 3.483309 2.646557 1.401400 2.146700 13 H 3.414301 4.155883 2.947370 2.146700 3.089097 14 C 3.312895 4.097728 3.441795 2.427296 2.652671 15 H 4.170892 5.048338 4.150350 3.396345 3.718193 16 H 3.290620 3.929728 3.735310 2.652671 2.427296 11 12 13 14 15 11 H 0.000000 12 C 2.146700 0.000000 13 H 2.471400 1.070000 0.000000 14 C 3.396345 1.401400 2.146700 0.000000 15 H 4.280590 2.146700 2.471400 1.070000 0.000000 16 H 3.718193 2.146700 3.089097 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750786 1.417270 0.348480 2 1 0 0.388639 1.296548 1.348067 3 1 0 0.704711 2.375625 -0.125157 4 6 0 1.285443 0.320205 -0.340369 5 1 0 1.647591 0.440927 -1.339957 6 6 0 1.345786 -0.934973 0.279961 7 1 0 1.754009 -1.772606 -0.245990 8 1 0 0.983635 -1.055696 1.279547 9 6 0 -0.704585 -1.414480 -0.271970 10 1 0 -0.170236 -1.294121 -1.191146 11 1 0 -0.735542 -2.370470 0.207640 12 6 0 -1.363889 -0.320039 0.303738 13 1 0 -1.898238 -0.440398 1.222914 14 6 0 -1.323346 0.932039 -0.324418 15 1 0 -1.826738 1.767669 0.115149 16 1 0 -0.789000 1.052397 -1.243596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5230487 3.8702511 2.4237274 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.8998389684 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724590. 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) = -231.570798817 A.U. after 14 cycles NFock= 14 Conv=0.17D-08 -V/T= 2.0020 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 canonical form, NReq=4700906. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.53D-02 8.83D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.69D-05 9.61D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 5.34D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.25D-10 4.39D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.22D-12 2.83D-07. 34 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.61D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 304 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17290 -11.17152 -11.17062 -11.16677 -11.16088 Alpha occ. eigenvalues -- -11.15733 -1.09545 -1.02871 -0.94889 -0.86747 Alpha occ. eigenvalues -- -0.76528 -0.75531 -0.66004 -0.63927 -0.61442 Alpha occ. eigenvalues -- -0.57327 -0.53895 -0.51986 -0.51093 -0.50955 Alpha occ. eigenvalues -- -0.46574 -0.30287 -0.27258 Alpha virt. eigenvalues -- 0.13574 0.17640 0.26690 0.28170 0.28967 Alpha virt. eigenvalues -- 0.29823 0.32340 0.35156 0.37016 0.37376 Alpha virt. eigenvalues -- 0.38814 0.40157 0.41708 0.52149 0.54897 Alpha virt. eigenvalues -- 0.56393 0.58968 0.88910 0.91114 0.92539 Alpha virt. eigenvalues -- 0.93204 0.98606 1.00805 1.01683 1.05382 Alpha virt. eigenvalues -- 1.06020 1.07308 1.11449 1.17245 1.18484 Alpha virt. eigenvalues -- 1.21894 1.27363 1.31615 1.32077 1.34846 Alpha virt. eigenvalues -- 1.36511 1.37701 1.40915 1.42595 1.43347 Alpha virt. eigenvalues -- 1.48794 1.58565 1.63597 1.66291 1.71247 Alpha virt. eigenvalues -- 1.73601 1.83645 2.07585 2.20554 2.25126 Alpha virt. eigenvalues -- 2.71831 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.353780 0.400188 0.391561 0.452926 -0.034246 -0.105171 2 H 0.400188 0.441316 -0.017905 -0.050100 0.001588 0.001140 3 H 0.391561 -0.017905 0.457627 -0.049160 -0.000899 0.002760 4 C 0.452926 -0.050100 -0.049160 5.353736 0.404307 0.435838 5 H -0.034246 0.001588 -0.000899 0.404307 0.442029 -0.035328 6 C -0.105171 0.001140 0.002760 0.435838 -0.035328 5.384020 7 H 0.002749 0.000017 -0.000052 -0.049020 -0.000844 0.391946 8 H 0.001378 0.001432 0.000015 -0.049357 0.001577 0.400095 9 C -0.015917 0.000551 0.000107 -0.055629 0.000113 0.047415 10 H 0.000583 0.000043 -0.000007 -0.014342 0.000598 -0.027956 11 H 0.000091 0.000001 0.000000 0.001086 -0.000008 -0.004764 12 C -0.038723 -0.004262 0.000678 -0.047853 0.000402 -0.036205 13 H 0.000100 0.000274 -0.000007 0.000090 0.000002 0.000122 14 C 0.042315 -0.010705 -0.006484 -0.046503 -0.000034 -0.012733 15 H -0.002290 -0.000315 -0.000355 0.000821 -0.000004 0.000043 16 H -0.020789 0.001153 -0.000833 -0.011318 0.000577 0.000399 7 8 9 10 11 12 1 C 0.002749 0.001378 -0.015917 0.000583 0.000091 -0.038723 2 H 0.000017 0.001432 0.000551 0.000043 0.000001 -0.004262 3 H -0.000052 0.000015 0.000107 -0.000007 0.000000 0.000678 4 C -0.049020 -0.049357 -0.055629 -0.014342 0.001086 -0.047853 5 H -0.000844 0.001577 0.000113 0.000598 -0.000008 0.000402 6 C 0.391946 0.400095 0.047415 -0.027956 -0.004764 -0.036205 7 H 0.458051 -0.017500 -0.008442 -0.001337 -0.000388 0.000922 8 H -0.017500 0.437602 -0.014291 0.001483 -0.000867 -0.004185 9 C -0.008442 -0.014291 5.387222 0.409118 0.391745 0.434604 10 H -0.001337 0.001483 0.409118 0.455481 -0.018441 -0.050732 11 H -0.000388 -0.000867 0.391745 -0.018441 0.456992 -0.047442 12 C 0.000922 -0.004185 0.434604 -0.050732 -0.047442 5.302310 13 H -0.000007 0.000295 -0.034542 0.001583 -0.000966 0.405586 14 C 0.000073 0.000480 -0.103900 0.001747 0.002713 0.447511 15 H 0.000000 0.000002 0.002715 0.000022 -0.000049 -0.047499 16 H -0.000005 0.000034 0.001536 0.001370 0.000020 -0.050669 13 14 15 16 1 C 0.000100 0.042315 -0.002290 -0.020789 2 H 0.000274 -0.010705 -0.000315 0.001153 3 H -0.000007 -0.006484 -0.000355 -0.000833 4 C 0.000090 -0.046503 0.000821 -0.011318 5 H 0.000002 -0.000034 -0.000004 0.000577 6 C 0.000122 -0.012733 0.000043 0.000399 7 H -0.000007 0.000073 0.000000 -0.000005 8 H 0.000295 0.000480 0.000002 0.000034 9 C -0.034542 -0.103900 0.002715 0.001536 10 H 0.001583 0.001747 0.000022 0.001370 11 H -0.000966 0.002713 -0.000049 0.000020 12 C 0.405586 0.447511 -0.047499 -0.050669 13 H 0.442315 -0.034142 -0.000987 0.001578 14 C -0.034142 5.352726 0.390371 0.406022 15 H -0.000987 0.390371 0.455949 -0.018799 16 H 0.001578 0.406022 -0.018799 0.452246 Mulliken charges: 1 1 C -0.428534 2 H 0.235585 3 H 0.222954 4 C -0.275520 5 H 0.220169 6 C -0.441620 7 H 0.223836 8 H 0.241808 9 C -0.442404 10 H 0.240788 11 H 0.220276 12 C -0.264443 13 H 0.218707 14 C -0.429454 15 H 0.220376 16 H 0.237477 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030004 4 C -0.055351 6 C 0.024024 9 C 0.018660 12 C -0.045736 14 C 0.028400 APT charges: 1 1 C -0.824074 2 H 0.329597 3 H 0.504767 4 C -0.496524 5 H 0.486087 6 C -0.822627 7 H 0.507340 8 H 0.328114 9 C -0.815970 10 H 0.287901 11 H 0.522039 12 C -0.535886 13 H 0.517687 14 C -0.817325 15 H 0.535906 16 H 0.292969 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010290 4 C -0.010437 6 C 0.012826 9 C -0.006030 12 C -0.018199 14 C 0.011551 Electronic spatial extent (au): = 577.1362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0637 Y= 0.0618 Z= 0.0869 Tot= 0.1242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8901 YY= -36.2519 ZZ= -37.3038 XY= -2.5437 XZ= -3.9922 YZ= -1.1084 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4081 YY= 3.2300 ZZ= 2.1781 XY= -2.5437 XZ= -3.9922 YZ= -1.1084 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5518 YYY= 0.3944 ZZZ= 0.7199 XYY= -0.0061 XXY= -0.1155 XXZ= 1.1318 XZZ= 1.1689 YZZ= 0.2499 YYZ= 0.3120 XYZ= 0.5324 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -409.2549 YYYY= -308.4411 ZZZZ= -91.4743 XXXY= -12.6990 XXXZ= -20.0237 YYYX= -9.0354 YYYZ= -6.1109 ZZZX= -8.3392 ZZZY= -2.3422 XXYY= -117.6416 XXZZ= -78.0316 YYZZ= -70.9058 XXYZ= -1.0344 YYXZ= -7.6434 ZZXY= -0.8974 N-N= 2.298998389684D+02 E-N=-9.979098364172D+02 KE= 2.311058062901D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 71.526 -2.707 76.421 -1.522 -0.622 46.112 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028334426 -0.024052618 -0.029367402 2 1 0.005325658 -0.000705205 0.016387689 3 1 0.003971303 0.004126864 0.008412021 4 6 0.007423571 0.040024626 0.057957183 5 1 0.000198259 -0.003115945 -0.001469130 6 6 0.025166520 -0.009548505 -0.036111975 7 1 -0.003339138 0.003551179 0.008643560 8 1 -0.002118370 -0.001146461 0.021598390 9 6 0.022031318 0.016876449 0.026609893 10 1 -0.008918854 -0.001639135 -0.033179315 11 1 -0.004301049 -0.004958813 -0.006283427 12 6 0.002341076 -0.039423451 -0.033658611 13 1 0.000169832 0.002920670 0.001335998 14 6 -0.026323041 0.021586247 0.031129829 15 1 0.003699925 -0.003997471 -0.004730931 16 1 0.003007416 -0.000498433 -0.027273773 ------------------------------------------------------------------- Cartesian Forces: Max 0.057957183 RMS 0.019712625 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028888034 RMS 0.007198543 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05723 0.00823 0.01018 0.01152 0.01467 Eigenvalues --- 0.01570 0.02034 0.02346 0.02658 0.02874 Eigenvalues --- 0.03040 0.03515 0.03889 0.04044 0.04223 Eigenvalues --- 0.05558 0.06123 0.06979 0.07128 0.07519 Eigenvalues --- 0.07592 0.08390 0.09641 0.11136 0.14044 Eigenvalues --- 0.14239 0.15284 0.17501 0.28985 0.35750 Eigenvalues --- 0.37195 0.37895 0.39853 0.40424 0.40767 Eigenvalues --- 0.40823 0.40873 0.40993 0.41031 0.41876 Eigenvalues --- 0.45472 0.50910 Eigenvectors required to have negative eigenvalues: R4 R10 D40 A26 D31 1 0.49199 -0.44846 -0.18990 -0.18167 0.18066 D43 D34 R3 R15 R7 1 -0.17045 -0.14937 -0.14426 0.14298 0.14235 RFO step: Lambda0=9.125470732D-05 Lambda=-3.92196617D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.03294324 RMS(Int)= 0.00200072 Iteration 2 RMS(Cart)= 0.00138828 RMS(Int)= 0.00128465 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00128465 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00128465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.00160 0.00000 0.00038 0.00038 2.02238 R2 2.02201 0.00143 0.00000 0.00253 0.00253 2.02453 R3 2.64826 -0.02889 0.00000 -0.03465 -0.03478 2.61348 R4 4.22144 0.00681 0.00000 -0.04967 -0.04913 4.17231 R5 4.24191 0.01469 0.00000 0.13515 0.13377 4.37568 R6 2.02201 0.00308 0.00000 0.00576 0.00576 2.02777 R7 2.64826 -0.02100 0.00000 -0.03332 -0.03360 2.61466 R8 2.02201 0.00115 0.00000 0.00164 0.00087 2.02287 R9 2.02201 -0.00145 0.00000 0.00024 0.00024 2.02225 R10 4.11361 0.00575 0.00000 -0.01205 -0.01154 4.10207 R11 4.04925 0.01328 0.00000 0.12715 0.12721 4.17646 R12 4.15095 0.00757 0.00000 0.10616 0.10623 4.25718 R13 2.02201 -0.00852 0.00000 -0.00870 -0.00835 2.01366 R14 2.02201 0.00171 0.00000 0.00329 0.00329 2.02530 R15 2.64826 -0.01869 0.00000 -0.03046 -0.03028 2.61798 R16 2.02201 0.00258 0.00000 0.00532 0.00532 2.02733 R17 2.64826 -0.02286 0.00000 -0.02993 -0.02967 2.61859 R18 2.02201 0.00182 0.00000 0.00302 0.00302 2.02502 R19 2.02201 -0.00616 0.00000 -0.00625 -0.00531 2.01670 A1 2.09440 -0.00323 0.00000 -0.01969 -0.02347 2.07092 A2 2.09440 -0.00025 0.00000 0.00257 -0.00089 2.09350 A3 1.51341 0.00543 0.00000 0.05469 0.05541 1.56881 A4 1.99553 0.00281 0.00000 0.04841 0.04729 2.04282 A5 2.09440 0.00348 0.00000 0.01712 0.01436 2.10875 A6 1.59203 0.00503 0.00000 0.04659 0.04607 1.63810 A7 1.37158 0.00392 0.00000 0.04062 0.04046 1.41203 A8 1.60693 0.00229 0.00000 0.03064 0.02952 1.63645 A9 1.35495 0.00680 0.00000 0.04447 0.04468 1.39963 A10 2.09440 -0.00162 0.00000 -0.00741 -0.00769 2.08670 A11 2.09440 0.00320 0.00000 0.01501 0.01298 2.10737 A12 2.09440 -0.00158 0.00000 -0.00760 -0.00792 2.08647 A13 2.09440 0.00327 0.00000 0.01442 0.01274 2.10714 A14 2.09440 0.00027 0.00000 0.00672 0.00264 2.09704 A15 1.61531 0.00530 0.00000 0.04133 0.04120 1.65651 A16 1.38549 0.00934 0.00000 0.05899 0.05905 1.44454 A17 2.09440 -0.00354 0.00000 -0.02114 -0.02306 2.07133 A18 1.63312 -0.00267 0.00000 0.00246 0.00194 1.63506 A19 1.46381 0.00893 0.00000 0.07073 0.07103 1.53483 A20 1.96383 0.00551 0.00000 0.06152 0.06032 2.02415 A21 1.68143 0.00241 0.00000 0.01821 0.01945 1.70088 A22 1.73852 -0.00098 0.00000 0.00155 0.00020 1.73872 A23 2.09440 -0.00556 0.00000 -0.03262 -0.03583 2.05856 A24 2.09440 0.00276 0.00000 0.01849 0.01727 2.11166 A25 2.09440 0.00280 0.00000 0.01413 0.01335 2.10774 A26 1.61415 -0.00101 0.00000 -0.05459 -0.05465 1.55950 A27 2.09440 -0.00166 0.00000 -0.00978 -0.01036 2.08403 A28 2.09440 0.00367 0.00000 0.02003 0.01878 2.11317 A29 2.09440 -0.00202 0.00000 -0.01025 -0.01078 2.08361 A30 1.65681 0.00412 0.00000 0.03351 0.03305 1.68987 A31 1.71473 0.00211 0.00000 0.01118 0.01070 1.72542 A32 2.09440 0.00221 0.00000 0.01388 0.01180 2.10620 A33 2.09440 0.00461 0.00000 0.01350 0.00901 2.10341 A34 2.09440 -0.00682 0.00000 -0.02738 -0.03194 2.06245 D1 -3.14159 0.00745 0.00000 0.06914 0.06911 -3.07248 D2 0.00000 0.01463 0.00000 0.14752 0.14742 0.14742 D3 0.00000 -0.00750 0.00000 -0.08441 -0.08446 -0.08446 D4 -3.14159 -0.00032 0.00000 -0.00603 -0.00616 3.13543 D5 1.61622 -0.00013 0.00000 -0.01170 -0.01190 1.60432 D6 -1.52538 0.00705 0.00000 0.06668 0.06640 -1.45897 D7 1.20195 0.00057 0.00000 -0.01049 -0.00981 1.19215 D8 -1.93964 0.00775 0.00000 0.06789 0.06850 -1.87114 D9 -1.01547 -0.00433 0.00000 -0.03070 -0.02988 -1.04535 D10 1.10170 -0.00074 0.00000 -0.00688 -0.00740 1.09431 D11 -3.10954 -0.00078 0.00000 -0.00799 -0.00782 -3.11737 D12 -0.99237 0.00281 0.00000 0.01583 0.01466 -0.97770 D13 1.07785 -0.00464 0.00000 -0.02905 -0.02861 1.04924 D14 -3.08816 -0.00105 0.00000 -0.00523 -0.00613 -3.09428 D15 -3.14159 -0.00234 0.00000 -0.02459 -0.02403 3.11756 D16 0.00000 -0.01604 0.00000 -0.15844 -0.15861 -0.15860 D17 1.47293 -0.00268 0.00000 -0.05305 -0.05257 1.42037 D18 1.91954 -0.00457 0.00000 -0.05512 -0.05527 1.86428 D19 0.00000 0.00484 0.00000 0.05379 0.05426 0.05426 D20 -3.14159 -0.00886 0.00000 -0.08006 -0.08031 3.06128 D21 -1.66866 0.00450 0.00000 0.02533 0.02573 -1.64293 D22 -1.22205 0.00261 0.00000 0.02326 0.02303 -1.19902 D23 -3.11235 0.00063 0.00000 0.00049 0.00055 -3.11180 D24 -0.98408 0.00395 0.00000 0.02046 0.01996 -0.96412 D25 1.07152 -0.00294 0.00000 -0.01829 -0.01716 1.05436 D26 -3.08339 0.00038 0.00000 0.00168 0.00224 -3.08115 D27 -1.01958 0.00029 0.00000 0.00245 0.00377 -1.01582 D28 1.10869 0.00362 0.00000 0.02243 0.02317 1.13186 D29 1.00503 -0.00332 0.00000 -0.04754 -0.04713 0.95790 D30 -1.11118 -0.00915 0.00000 -0.09228 -0.08940 -1.20058 D31 2.03042 -0.00056 0.00000 0.01813 0.01939 2.04981 D32 -1.79985 0.00122 0.00000 0.02838 0.02858 -1.77127 D33 1.34174 -0.00591 0.00000 -0.04623 -0.04573 1.29601 D34 -3.14159 -0.00425 0.00000 -0.05493 -0.05550 3.08610 D35 0.00000 -0.01138 0.00000 -0.12954 -0.12981 -0.12980 D36 0.00000 0.00434 0.00000 0.05548 0.05636 0.05636 D37 -3.14159 -0.00279 0.00000 -0.01913 -0.01795 3.12365 D38 -1.35306 0.00555 0.00000 0.03461 0.03402 -1.31903 D39 -3.14159 0.00008 0.00000 -0.00197 -0.00228 3.13932 D40 0.00000 0.01374 0.00000 0.15985 0.16038 0.16038 D41 1.78854 -0.00158 0.00000 -0.03999 -0.04027 1.74827 D42 0.00000 -0.00705 0.00000 -0.07658 -0.07657 -0.07657 D43 -3.14159 0.00660 0.00000 0.08525 0.08608 -3.05551 Item Value Threshold Converged? Maximum Force 0.028888 0.000450 NO RMS Force 0.007199 0.000300 NO Maximum Displacement 0.161635 0.001800 NO RMS Displacement 0.033327 0.001200 NO Predicted change in Energy=-2.272083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309118 0.690982 2.735327 2 1 0 0.225549 1.757293 2.771726 3 1 0 1.286486 0.252469 2.720461 4 6 0 -0.818194 -0.095520 2.887846 5 1 0 -0.718847 -1.163633 2.914232 6 6 0 -2.079214 0.473287 2.914086 7 1 0 -2.952960 -0.137628 3.010166 8 1 0 -2.188286 1.536743 2.962459 9 6 0 -2.256513 0.631791 0.756430 10 1 0 -2.220344 -0.423580 0.899094 11 1 0 -3.219046 1.102398 0.730234 12 6 0 -1.106748 1.354309 0.482074 13 1 0 -1.179308 2.407701 0.292239 14 6 0 0.142712 0.757452 0.534716 15 1 0 1.027749 1.321904 0.319255 16 1 0 0.233863 -0.300205 0.644044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070200 0.000000 3 H 1.071337 1.841931 0.000000 4 C 1.382997 2.129742 2.139812 0.000000 5 H 2.127984 3.073109 2.462571 1.073048 0.000000 6 C 2.404886 2.642134 3.378490 1.383619 2.128404 7 H 3.376875 3.708167 4.267201 2.138682 2.460314 8 H 2.646494 2.431383 3.712407 2.132370 3.074672 9 C 3.240679 3.389514 4.068679 2.672205 3.200636 10 H 3.318460 3.774301 4.009024 2.455358 2.619723 11 H 4.078922 4.057316 4.998320 3.443020 4.019420 12 C 2.742595 2.679536 3.457166 2.823651 3.522199 13 H 3.336348 2.923099 4.076939 3.624044 4.454358 14 C 2.207894 2.451684 2.518076 2.681067 3.177254 15 H 2.598441 2.616811 2.641292 3.466158 3.995296 16 H 2.315509 2.959797 2.392692 2.486639 2.609007 6 7 8 9 10 6 C 0.000000 7 H 1.070458 0.000000 8 H 1.070129 1.841337 0.000000 9 C 2.170723 2.481203 2.385406 0.000000 10 H 2.210086 2.252802 2.846291 1.065584 0.000000 11 H 2.542480 2.608938 2.496789 1.071740 1.831537 12 C 2.763435 3.467798 2.712069 1.385375 2.138900 13 H 3.380218 4.124521 2.984407 2.128310 3.077042 14 C 3.267890 4.063521 3.454676 2.412723 2.666766 15 H 4.136002 5.021680 4.168401 3.384340 3.732698 16 H 3.331923 3.972506 3.823119 2.661432 2.470507 11 12 13 14 15 11 H 0.000000 12 C 2.141692 0.000000 13 H 2.460932 1.072818 0.000000 14 C 3.385060 1.385699 2.128346 0.000000 15 H 4.272277 2.140943 2.459835 1.071597 0.000000 16 H 3.727909 2.135624 3.074667 1.067192 1.834933 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.963048 1.278660 0.322422 2 1 0 0.660068 1.239981 1.348109 3 1 0 1.100546 2.236733 -0.136874 4 6 0 1.340573 0.119231 -0.330173 5 1 0 1.703908 0.173578 -1.338373 6 6 0 1.168914 -1.116770 0.267519 7 1 0 1.440938 -2.015456 -0.246529 8 1 0 0.877851 -1.181053 1.295296 9 6 0 -0.930767 -1.286563 -0.256454 10 1 0 -0.461980 -1.294839 -1.213344 11 1 0 -1.117149 -2.228452 0.219711 12 6 0 -1.403406 -0.107352 0.296120 13 1 0 -1.916821 -0.135503 1.237689 14 6 0 -1.148209 1.115894 -0.302797 15 1 0 -1.518696 2.023947 0.129059 16 1 0 -0.709585 1.162466 -1.274568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5762891 3.8596239 2.4241618 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4288913530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\ts_chair_guess_bernycalc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996852 0.002183 -0.004475 0.079130 Ang= 9.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724576. 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) = -231.593436535 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011313986 -0.009945809 -0.026024911 2 1 0.004261416 -0.000395915 0.011229858 3 1 0.002038086 0.002661819 0.005976393 4 6 0.003544637 0.016882345 0.042230878 5 1 0.000054030 -0.001349611 -0.001735873 6 6 0.009403147 -0.002025487 -0.027845636 7 1 -0.002173169 0.002124573 0.007844348 8 1 -0.002013614 -0.001195577 0.014582021 9 6 0.009066701 0.009695196 0.025702589 10 1 -0.004755309 -0.004121465 -0.024930183 11 1 -0.002004165 -0.002611326 -0.005063613 12 6 -0.000216204 -0.018545109 -0.027317626 13 1 0.000072165 0.001426281 0.001679905 14 6 -0.009380924 0.011499842 0.025696805 15 1 0.001649371 -0.002241498 -0.003447415 16 1 0.001767819 -0.001858260 -0.018577537 ------------------------------------------------------------------- Cartesian Forces: Max 0.042230878 RMS 0.013085982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011215508 RMS 0.003846222 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05716 0.00856 0.01075 0.01178 0.01470 Eigenvalues --- 0.01569 0.02013 0.02355 0.02648 0.02872 Eigenvalues --- 0.03024 0.03500 0.03860 0.04048 0.04225 Eigenvalues --- 0.05551 0.06116 0.06967 0.07110 0.07503 Eigenvalues --- 0.07567 0.08287 0.09613 0.11077 0.13986 Eigenvalues --- 0.14184 0.15258 0.17478 0.28969 0.35699 Eigenvalues --- 0.37165 0.37854 0.39848 0.40424 0.40766 Eigenvalues --- 0.40823 0.40873 0.40993 0.41031 0.41870 Eigenvalues --- 0.45468 0.51106 Eigenvectors required to have negative eigenvalues: R4 R10 D40 D31 A26 1 0.48930 -0.44692 -0.19300 0.18355 -0.17759 D43 D34 R3 R15 R7 1 -0.17384 -0.15344 -0.14645 0.14453 0.14409 RFO step: Lambda0=4.438160877D-06 Lambda=-2.43198669D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.02906445 RMS(Int)= 0.00195233 Iteration 2 RMS(Cart)= 0.00128240 RMS(Int)= 0.00131594 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00131594 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00131594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02238 -0.00035 0.00000 0.00122 0.00122 2.02361 R2 2.02453 0.00069 0.00000 0.00185 0.00185 2.02639 R3 2.61348 -0.00875 0.00000 -0.00514 -0.00526 2.60822 R4 4.17231 0.00138 0.00000 -0.08843 -0.08825 4.08406 R5 4.37568 0.00962 0.00000 0.10837 0.10733 4.48301 R6 2.02777 0.00131 0.00000 0.00221 0.00221 2.02998 R7 2.61466 -0.00609 0.00000 -0.00690 -0.00704 2.60762 R8 2.02287 0.00070 0.00000 0.00054 -0.00036 2.02251 R9 2.02225 -0.00032 0.00000 0.00115 0.00115 2.02340 R10 4.10207 0.00147 0.00000 -0.06501 -0.06439 4.03768 R11 4.17646 0.00897 0.00000 0.12024 0.11990 4.29635 R12 4.25718 0.00652 0.00000 0.13283 0.13309 4.39027 R13 2.01366 -0.00269 0.00000 0.00021 0.00097 2.01464 R14 2.02530 0.00078 0.00000 0.00184 0.00184 2.02713 R15 2.61798 -0.00548 0.00000 -0.00765 -0.00749 2.61049 R16 2.02733 0.00110 0.00000 0.00237 0.00237 2.02970 R17 2.61859 -0.00691 0.00000 -0.00624 -0.00612 2.61247 R18 2.02502 0.00087 0.00000 0.00181 0.00181 2.02684 R19 2.01670 -0.00190 0.00000 0.00131 0.00230 2.01900 A1 2.07092 -0.00247 0.00000 -0.01935 -0.02254 2.04838 A2 2.09350 -0.00037 0.00000 -0.00220 -0.00546 2.08804 A3 1.56881 0.00359 0.00000 0.04954 0.05034 1.61915 A4 2.04282 0.00232 0.00000 0.04421 0.04301 2.08583 A5 2.10875 0.00153 0.00000 0.00243 -0.00005 2.10870 A6 1.63810 0.00331 0.00000 0.04217 0.04182 1.67992 A7 1.41203 0.00267 0.00000 0.03840 0.03853 1.45056 A8 1.63645 0.00173 0.00000 0.03415 0.03345 1.66990 A9 1.39963 0.00398 0.00000 0.04103 0.04189 1.44153 A10 2.08670 -0.00091 0.00000 -0.00404 -0.00443 2.08227 A11 2.10737 0.00137 0.00000 0.00158 -0.00048 2.10690 A12 2.08647 -0.00082 0.00000 -0.00314 -0.00364 2.08284 A13 2.10714 0.00134 0.00000 0.00117 -0.00107 2.10607 A14 2.09704 -0.00013 0.00000 -0.00069 -0.00471 2.09233 A15 1.65651 0.00334 0.00000 0.03964 0.03964 1.69615 A16 1.44454 0.00521 0.00000 0.04638 0.04714 1.49168 A17 2.07133 -0.00229 0.00000 -0.01680 -0.01919 2.05214 A18 1.63506 -0.00076 0.00000 0.01692 0.01643 1.65149 A19 1.53483 0.00544 0.00000 0.06587 0.06662 1.60146 A20 2.02415 0.00389 0.00000 0.05987 0.05863 2.08278 A21 1.70088 0.00167 0.00000 0.01888 0.02003 1.72091 A22 1.73872 -0.00030 0.00000 0.00741 0.00650 1.74522 A23 2.05856 -0.00330 0.00000 -0.02301 -0.02714 2.03142 A24 2.11166 0.00139 0.00000 0.00605 0.00334 2.11500 A25 2.10774 0.00125 0.00000 0.00389 0.00251 2.11026 A26 1.55950 -0.00243 0.00000 -0.08127 -0.08060 1.47890 A27 2.08403 -0.00112 0.00000 -0.00569 -0.00632 2.07771 A28 2.11317 0.00192 0.00000 0.00525 0.00381 2.11699 A29 2.08361 -0.00111 0.00000 -0.00465 -0.00526 2.07836 A30 1.68987 0.00250 0.00000 0.02743 0.02741 1.71728 A31 1.72542 0.00111 0.00000 0.00972 0.00934 1.73477 A32 2.10620 0.00097 0.00000 0.00239 0.00065 2.10685 A33 2.10341 0.00165 0.00000 -0.00325 -0.00763 2.09577 A34 2.06245 -0.00399 0.00000 -0.02087 -0.02523 2.03723 D1 -3.07248 0.00479 0.00000 0.06318 0.06305 -3.00942 D2 0.14742 0.01014 0.00000 0.14630 0.14596 0.29338 D3 -0.08446 -0.00548 0.00000 -0.08428 -0.08392 -0.16838 D4 3.13543 -0.00013 0.00000 -0.00116 -0.00101 3.13442 D5 1.60432 -0.00033 0.00000 -0.01373 -0.01404 1.59028 D6 -1.45897 0.00502 0.00000 0.06940 0.06887 -1.39011 D7 1.19215 -0.00008 0.00000 -0.01062 -0.00991 1.18224 D8 -1.87114 0.00527 0.00000 0.07251 0.07300 -1.79814 D9 -1.04535 -0.00270 0.00000 -0.02081 -0.02025 -1.06560 D10 1.09431 -0.00077 0.00000 -0.00880 -0.00949 1.08481 D11 -3.11737 -0.00061 0.00000 -0.00661 -0.00632 -3.12368 D12 -0.97770 0.00133 0.00000 0.00539 0.00443 -0.97327 D13 1.04924 -0.00275 0.00000 -0.01809 -0.01777 1.03148 D14 -3.09428 -0.00081 0.00000 -0.00609 -0.00701 -3.10130 D15 3.11756 -0.00161 0.00000 -0.01597 -0.01565 3.10191 D16 -0.15860 -0.01122 0.00000 -0.15961 -0.15933 -0.31793 D17 1.42037 -0.00298 0.00000 -0.06021 -0.05925 1.36112 D18 1.86428 -0.00365 0.00000 -0.06287 -0.06312 1.80116 D19 0.05426 0.00374 0.00000 0.06719 0.06732 0.12158 D20 3.06128 -0.00586 0.00000 -0.07645 -0.07636 2.98492 D21 -1.64293 0.00238 0.00000 0.02294 0.02372 -1.61921 D22 -1.19902 0.00170 0.00000 0.02028 0.01985 -1.17917 D23 -3.11180 0.00029 0.00000 -0.00337 -0.00292 -3.11472 D24 -0.96412 0.00200 0.00000 0.00811 0.00756 -0.95656 D25 1.05436 -0.00139 0.00000 -0.01197 -0.01056 1.04380 D26 -3.08115 0.00032 0.00000 -0.00049 -0.00007 -3.08122 D27 -1.01582 0.00061 0.00000 0.00143 0.00272 -1.01309 D28 1.13186 0.00232 0.00000 0.01291 0.01321 1.14507 D29 0.95790 -0.00285 0.00000 -0.05050 -0.04973 0.90817 D30 -1.20058 -0.00592 0.00000 -0.09075 -0.08796 -1.28854 D31 2.04981 0.00088 0.00000 0.04492 0.04649 2.09629 D32 -1.77127 0.00145 0.00000 0.04240 0.04247 -1.72880 D33 1.29601 -0.00357 0.00000 -0.03759 -0.03710 1.25891 D34 3.08610 -0.00358 0.00000 -0.06973 -0.07032 3.01578 D35 -0.12980 -0.00860 0.00000 -0.14972 -0.14989 -0.27969 D36 0.05636 0.00369 0.00000 0.07142 0.07201 0.12838 D37 3.12365 -0.00133 0.00000 -0.00857 -0.00756 3.11609 D38 -1.31903 0.00316 0.00000 0.03254 0.03183 -1.28720 D39 3.13932 -0.00005 0.00000 0.00260 0.00252 -3.14134 D40 0.16038 0.01023 0.00000 0.16219 0.16203 0.32241 D41 1.74827 -0.00186 0.00000 -0.04747 -0.04781 1.70046 D42 -0.07657 -0.00507 0.00000 -0.07742 -0.07712 -0.15369 D43 -3.05551 0.00520 0.00000 0.08218 0.08239 -2.97312 Item Value Threshold Converged? Maximum Force 0.011216 0.000450 NO RMS Force 0.003846 0.000300 NO Maximum Displacement 0.150140 0.001800 NO RMS Displacement 0.029238 0.001200 NO Predicted change in Energy=-1.427481D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310355 0.694276 2.713272 2 1 0 0.242854 1.759391 2.800951 3 1 0 1.289800 0.258591 2.740334 4 6 0 -0.813867 -0.079949 2.917430 5 1 0 -0.717077 -1.149313 2.949679 6 6 0 -2.072768 0.484450 2.890498 7 1 0 -2.945830 -0.122388 3.012884 8 1 0 -2.185208 1.543269 3.003355 9 6 0 -2.257103 0.625035 0.766461 10 1 0 -2.245818 -0.439636 0.820458 11 1 0 -3.222724 1.089896 0.719658 12 6 0 -1.111137 1.338468 0.473073 13 1 0 -1.183368 2.397941 0.312062 14 6 0 0.139492 0.755699 0.559721 15 1 0 1.023185 1.318434 0.329958 16 1 0 0.235230 -0.308403 0.564593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070847 0.000000 3 H 1.072318 1.830894 0.000000 4 C 1.380211 2.124476 2.138080 0.000000 5 H 2.123753 3.066618 2.460401 1.074219 0.000000 6 C 2.398898 2.644919 3.373488 1.379892 2.123813 7 H 3.370378 3.708599 4.261453 2.134520 2.454772 8 H 2.651938 2.446050 3.714197 2.126686 3.067293 9 C 3.222842 3.416972 4.075657 2.684511 3.207246 10 H 3.376763 3.866725 4.083386 2.564596 2.715561 11 H 4.075987 4.097589 5.013689 3.464294 4.033029 12 C 2.730223 2.725708 3.474349 2.841682 3.532408 13 H 3.301438 2.938779 4.073068 3.614473 4.444936 14 C 2.161192 2.457885 2.515035 2.676938 3.174063 15 H 2.564739 2.628530 2.646557 3.467744 3.997652 16 H 2.372306 3.045838 2.483435 2.586241 2.702342 6 7 8 9 10 6 C 0.000000 7 H 1.070265 0.000000 8 H 1.070737 1.831133 0.000000 9 C 2.136651 2.465644 2.419094 0.000000 10 H 2.273532 2.323230 2.949682 1.066099 0.000000 11 H 2.530121 2.608677 2.548972 1.072712 1.817684 12 C 2.738252 3.456999 2.756429 1.381413 2.137716 13 H 3.331788 4.093015 2.996198 2.121929 3.072314 14 C 3.224933 4.038348 3.463502 2.409042 2.680767 15 H 4.103269 5.002713 4.182271 3.381069 3.744033 16 H 3.371247 4.018442 3.903174 2.669041 2.497657 11 12 13 14 15 11 H 0.000000 12 C 2.140419 0.000000 13 H 2.456845 1.074070 0.000000 14 C 3.382568 1.382462 2.123265 0.000000 15 H 4.269876 2.139208 2.456528 1.072555 0.000000 16 H 3.733194 2.129146 3.066022 1.068411 1.822779 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.034981 1.207767 0.304080 2 1 0 0.791379 1.205939 1.346849 3 1 0 1.276666 2.151547 -0.143954 4 6 0 1.365005 0.022706 -0.321777 5 1 0 1.726299 0.045087 -1.333168 6 6 0 1.060490 -1.190603 0.260679 7 1 0 1.284128 -2.108778 -0.241722 8 1 0 0.838808 -1.239328 1.307082 9 6 0 -1.014742 -1.217393 -0.247230 10 1 0 -0.641603 -1.281312 -1.243848 11 1 0 -1.282772 -2.144089 0.221926 12 6 0 -1.409294 -0.008581 0.292588 13 1 0 -1.887753 0.001746 1.254147 14 6 0 -1.043253 1.191122 -0.288725 15 1 0 -1.354642 2.124366 0.138438 16 1 0 -0.709632 1.214707 -1.303438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918119 3.8903686 2.4358268 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7950051227 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\ts_chair_guess_bernycalc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999330 0.001088 -0.002544 0.036493 Ang= 4.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724562. 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) = -231.607437295 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005181000 -0.005511927 -0.019915537 2 1 0.003190204 -0.000102267 0.006726860 3 1 0.001179142 0.001558767 0.003760296 4 6 0.001670441 0.008366941 0.028548499 5 1 0.000025849 -0.000619482 -0.001601247 6 6 0.004136937 -0.000271900 -0.019402915 7 1 -0.002191588 0.000940632 0.006672513 8 1 -0.001939804 -0.000909802 0.008544843 9 6 0.004112988 0.005003939 0.020439626 10 1 -0.002082791 -0.003328960 -0.017322196 11 1 -0.000858013 -0.000798238 -0.003594851 12 6 -0.001004513 -0.008672527 -0.019890010 13 1 0.000030175 0.000780853 0.001723437 14 6 -0.003261977 0.005573102 0.018505223 15 1 0.000746699 -0.000846911 -0.002313660 16 1 0.001427252 -0.001162221 -0.010880882 ------------------------------------------------------------------- Cartesian Forces: Max 0.028548499 RMS 0.008799817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007074445 RMS 0.002274653 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05688 0.00882 0.01107 0.01319 0.01481 Eigenvalues --- 0.01573 0.01981 0.02388 0.02635 0.02863 Eigenvalues --- 0.03005 0.03475 0.03835 0.04046 0.04267 Eigenvalues --- 0.05529 0.06092 0.06930 0.07073 0.07445 Eigenvalues --- 0.07505 0.08222 0.09516 0.10937 0.13792 Eigenvalues --- 0.14021 0.15163 0.17398 0.28912 0.35488 Eigenvalues --- 0.37069 0.37731 0.39835 0.40423 0.40766 Eigenvalues --- 0.40822 0.40871 0.40991 0.41035 0.41852 Eigenvalues --- 0.45453 0.51202 Eigenvectors required to have negative eigenvalues: R4 R10 D40 D31 D43 1 0.49006 -0.44663 -0.19420 0.18380 -0.17530 A26 D34 R3 R15 R7 1 -0.17266 -0.15474 -0.14773 0.14553 0.14534 RFO step: Lambda0=4.180658010D-07 Lambda=-1.39718174D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.02635898 RMS(Int)= 0.00173596 Iteration 2 RMS(Cart)= 0.00117070 RMS(Int)= 0.00116626 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00116625 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02361 0.00025 0.00000 0.00207 0.00207 2.02568 R2 2.02639 0.00054 0.00000 0.00244 0.00244 2.02883 R3 2.60822 -0.00198 0.00000 0.00457 0.00450 2.61272 R4 4.08406 -0.00095 0.00000 -0.10721 -0.10688 3.97718 R5 4.48301 0.00509 0.00000 0.06162 0.06073 4.54374 R6 2.02998 0.00057 0.00000 0.00107 0.00107 2.03105 R7 2.60762 -0.00112 0.00000 0.00351 0.00344 2.61106 R8 2.02251 0.00111 0.00000 0.00304 0.00243 2.02494 R9 2.02340 0.00020 0.00000 0.00199 0.00199 2.02538 R10 4.03768 -0.00045 0.00000 -0.08721 -0.08684 3.95085 R11 4.29635 0.00534 0.00000 0.10796 0.10737 4.40373 R12 4.39027 0.00533 0.00000 0.15961 0.16001 4.55028 R13 2.01464 -0.00038 0.00000 0.00439 0.00524 2.01987 R14 2.02713 0.00058 0.00000 0.00194 0.00194 2.02907 R15 2.61049 -0.00103 0.00000 0.00164 0.00173 2.61222 R16 2.02970 0.00051 0.00000 0.00136 0.00136 2.03106 R17 2.61247 -0.00124 0.00000 0.00290 0.00295 2.61543 R18 2.02684 0.00067 0.00000 0.00251 0.00251 2.02935 R19 2.01900 -0.00016 0.00000 0.00473 0.00550 2.02451 A1 2.04838 -0.00178 0.00000 -0.02281 -0.02517 2.02321 A2 2.08804 -0.00035 0.00000 -0.00452 -0.00728 2.08076 A3 1.61915 0.00191 0.00000 0.03625 0.03694 1.65609 A4 2.08583 0.00134 0.00000 0.03194 0.03096 2.11679 A5 2.10870 0.00055 0.00000 -0.00657 -0.00879 2.09991 A6 1.67992 0.00201 0.00000 0.03732 0.03714 1.71706 A7 1.45056 0.00155 0.00000 0.03094 0.03128 1.48185 A8 1.66990 0.00144 0.00000 0.04148 0.04095 1.71085 A9 1.44153 0.00262 0.00000 0.04851 0.04924 1.49077 A10 2.08227 -0.00065 0.00000 -0.00492 -0.00548 2.07679 A11 2.10690 0.00060 0.00000 -0.00357 -0.00554 2.10135 A12 2.08284 -0.00046 0.00000 -0.00335 -0.00398 2.07886 A13 2.10607 0.00034 0.00000 -0.00763 -0.00991 2.09615 A14 2.09233 -0.00018 0.00000 -0.00380 -0.00709 2.08524 A15 1.69615 0.00202 0.00000 0.03744 0.03731 1.73346 A16 1.49168 0.00279 0.00000 0.03899 0.04005 1.53173 A17 2.05214 -0.00156 0.00000 -0.02110 -0.02353 2.02861 A18 1.65149 0.00023 0.00000 0.03189 0.03150 1.68299 A19 1.60146 0.00281 0.00000 0.04970 0.05055 1.65201 A20 2.08278 0.00212 0.00000 0.04280 0.04157 2.12434 A21 1.72091 0.00110 0.00000 0.01747 0.01819 1.73909 A22 1.74522 0.00017 0.00000 0.01385 0.01352 1.75874 A23 2.03142 -0.00170 0.00000 -0.01624 -0.02054 2.01088 A24 2.11500 0.00032 0.00000 -0.00935 -0.01299 2.10200 A25 2.11026 0.00028 0.00000 -0.00587 -0.00750 2.10276 A26 1.47890 -0.00218 0.00000 -0.08832 -0.08772 1.39118 A27 2.07771 -0.00064 0.00000 -0.00423 -0.00495 2.07276 A28 2.11699 0.00067 0.00000 -0.00353 -0.00518 2.11181 A29 2.07836 -0.00048 0.00000 -0.00338 -0.00405 2.07431 A30 1.71728 0.00147 0.00000 0.02436 0.02453 1.74181 A31 1.73477 0.00066 0.00000 0.00985 0.00965 1.74441 A32 2.10685 0.00019 0.00000 -0.00698 -0.00820 2.09865 A33 2.09577 0.00054 0.00000 -0.00858 -0.01192 2.08385 A34 2.03723 -0.00243 0.00000 -0.02140 -0.02470 2.01253 D1 -3.00942 0.00275 0.00000 0.05451 0.05428 -2.95515 D2 0.29338 0.00647 0.00000 0.13951 0.13904 0.43242 D3 -0.16838 -0.00365 0.00000 -0.07985 -0.07926 -0.24764 D4 3.13442 0.00008 0.00000 0.00515 0.00551 3.13993 D5 1.59028 -0.00025 0.00000 -0.01110 -0.01141 1.57887 D6 -1.39011 0.00347 0.00000 0.07390 0.07336 -1.31674 D7 1.18224 -0.00027 0.00000 -0.01007 -0.00979 1.17245 D8 -1.79814 0.00345 0.00000 0.07493 0.07498 -1.72316 D9 -1.06560 -0.00164 0.00000 -0.02213 -0.02200 -1.08760 D10 1.08481 -0.00081 0.00000 -0.01950 -0.02017 1.06464 D11 -3.12368 -0.00035 0.00000 -0.00867 -0.00828 -3.13196 D12 -0.97327 0.00048 0.00000 -0.00604 -0.00646 -0.97973 D13 1.03148 -0.00155 0.00000 -0.01679 -0.01678 1.01470 D14 -3.10130 -0.00073 0.00000 -0.01417 -0.01496 -3.11625 D15 3.10191 -0.00101 0.00000 -0.00890 -0.00907 3.09285 D16 -0.31793 -0.00707 0.00000 -0.14781 -0.14737 -0.46530 D17 1.36112 -0.00263 0.00000 -0.06828 -0.06732 1.29379 D18 1.80116 -0.00287 0.00000 -0.07383 -0.07419 1.72698 D19 0.12158 0.00273 0.00000 0.07627 0.07594 0.19752 D20 2.98492 -0.00333 0.00000 -0.06263 -0.06236 2.92256 D21 -1.61921 0.00111 0.00000 0.01689 0.01768 -1.60153 D22 -1.17917 0.00087 0.00000 0.01134 0.01082 -1.16835 D23 -3.11472 0.00028 0.00000 -0.00050 0.00035 -3.11437 D24 -0.95656 0.00097 0.00000 0.00289 0.00259 -0.95397 D25 1.04380 -0.00046 0.00000 -0.00549 -0.00431 1.03949 D26 -3.08122 0.00023 0.00000 -0.00211 -0.00208 -3.08329 D27 -1.01309 0.00078 0.00000 0.00791 0.00894 -1.00415 D28 1.14507 0.00148 0.00000 0.01130 0.01118 1.15625 D29 0.90817 -0.00191 0.00000 -0.04690 -0.04633 0.86185 D30 -1.28854 -0.00333 0.00000 -0.08046 -0.07852 -1.36706 D31 2.09629 0.00157 0.00000 0.06219 0.06291 2.15921 D32 -1.72880 0.00130 0.00000 0.05109 0.05119 -1.67761 D33 1.25891 -0.00211 0.00000 -0.03320 -0.03274 1.22616 D34 3.01578 -0.00254 0.00000 -0.07088 -0.07096 2.94483 D35 -0.27969 -0.00595 0.00000 -0.15517 -0.15489 -0.43458 D36 0.12838 0.00286 0.00000 0.07965 0.07977 0.20814 D37 3.11609 -0.00055 0.00000 -0.00464 -0.00417 3.11192 D38 -1.28720 0.00193 0.00000 0.03539 0.03490 -1.25230 D39 -3.14134 0.00009 0.00000 0.00964 0.00977 -3.13158 D40 0.32241 0.00669 0.00000 0.14695 0.14668 0.46909 D41 1.70046 -0.00149 0.00000 -0.04901 -0.04918 1.65127 D42 -0.15369 -0.00333 0.00000 -0.07475 -0.07432 -0.22801 D43 -2.97312 0.00327 0.00000 0.06256 0.06260 -2.91052 Item Value Threshold Converged? Maximum Force 0.007074 0.000450 NO RMS Force 0.002275 0.000300 NO Maximum Displacement 0.144765 0.001800 NO RMS Displacement 0.026472 0.001200 NO Predicted change in Energy=-8.368477D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.310371 0.694820 2.682765 2 1 0 0.263061 1.758397 2.807783 3 1 0 1.288767 0.257652 2.748087 4 6 0 -0.813192 -0.066406 2.946770 5 1 0 -0.719258 -1.136208 2.989975 6 6 0 -2.073077 0.494985 2.865121 7 1 0 -2.942538 -0.110072 3.026869 8 1 0 -2.192504 1.548123 3.024389 9 6 0 -2.255674 0.616108 0.785938 10 1 0 -2.257735 -0.451932 0.743851 11 1 0 -3.222297 1.078481 0.716914 12 6 0 -1.113909 1.327255 0.467393 13 1 0 -1.186651 2.391917 0.339418 14 6 0 0.139772 0.752998 0.585866 15 1 0 1.019317 1.319611 0.343834 16 1 0 0.241562 -0.309969 0.499417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071944 0.000000 3 H 1.073611 1.818756 0.000000 4 C 1.382591 2.123098 2.136052 0.000000 5 H 2.123012 3.062170 2.456322 1.074787 0.000000 6 C 2.398752 2.656508 3.372242 1.381715 2.123489 7 H 3.368631 3.716858 4.256392 2.131299 2.448937 8 H 2.666312 2.474052 3.723024 2.124907 3.062234 9 C 3.191980 3.425888 4.067134 2.686219 3.207642 10 H 3.416079 3.936976 4.134990 2.662364 2.807173 11 H 4.060974 4.120890 5.014890 3.476609 4.041888 12 C 2.708583 2.749428 3.481159 2.860075 3.547932 13 H 3.257681 2.931865 4.060106 3.602930 4.437519 14 C 2.104632 2.441914 2.498151 2.674590 3.175968 15 H 2.522612 2.614480 2.642120 3.471946 4.006964 16 H 2.404443 3.099542 2.544671 2.676073 2.794410 6 7 8 9 10 6 C 0.000000 7 H 1.071550 0.000000 8 H 1.071788 1.819936 0.000000 9 C 2.090698 2.453750 2.425553 0.000000 10 H 2.330351 2.407902 3.034028 1.068871 0.000000 11 H 2.505189 2.612817 2.570112 1.073738 1.809217 12 C 2.713259 3.458425 2.783950 1.382327 2.133136 13 H 3.280743 4.070071 2.988779 2.120304 3.065658 14 C 3.187205 4.025421 3.466718 2.407681 2.687909 15 H 4.074285 4.993893 4.189677 3.378749 3.746659 16 H 3.406180 4.070192 3.968964 2.678788 2.515231 11 12 13 14 15 11 H 0.000000 12 C 2.137627 0.000000 13 H 2.451830 1.074790 0.000000 14 C 3.380328 1.384024 2.122778 0.000000 15 H 4.264812 2.136816 2.452785 1.073886 0.000000 16 H 3.738104 2.125754 3.060323 1.071324 1.812358 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.035675 1.185136 0.288197 2 1 0 0.836735 1.205744 1.341318 3 1 0 1.334247 2.118024 -0.151365 4 6 0 1.385757 -0.011564 -0.309222 5 1 0 1.751402 -0.001912 -1.319855 6 6 0 1.004083 -1.213193 0.256064 7 1 0 1.239287 -2.136502 -0.234241 8 1 0 0.832758 -1.268139 1.312642 9 6 0 -1.025810 -1.193035 -0.244082 10 1 0 -0.752276 -1.270674 -1.274439 11 1 0 -1.334000 -2.112016 0.217878 12 6 0 -1.410956 0.023058 0.288466 13 1 0 -1.853234 0.041913 1.267857 14 6 0 -0.991223 1.214162 -0.277768 15 1 0 -1.290249 2.152054 0.151385 16 1 0 -0.749822 1.244124 -1.321110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5996943 3.9399666 2.4520472 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1973443898 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\ts_chair_guess_bernycalc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.000212 -0.000712 0.012078 Ang= 1.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724562. 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) = -231.615594730 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002055128 -0.003671458 -0.012169412 2 1 0.002026721 0.000136161 0.003188192 3 1 0.000661263 0.000717741 0.001756749 4 6 0.000785472 0.004715807 0.015611424 5 1 -0.000042080 -0.000304260 -0.001045474 6 6 0.001409222 -0.000895537 -0.011053048 7 1 -0.001811174 0.000404514 0.004709472 8 1 -0.001441434 -0.000343572 0.003737203 9 6 0.001726533 0.001713607 0.012326156 10 1 -0.000847875 -0.001772237 -0.009609132 11 1 -0.000355750 0.000117358 -0.001951649 12 6 -0.000763098 -0.003243513 -0.011493435 13 1 0.000088925 0.000440245 0.001379233 14 6 -0.000634332 0.002185384 0.010305296 15 1 0.000225516 0.000002229 -0.001174372 16 1 0.001027220 -0.000202471 -0.004517204 ------------------------------------------------------------------- Cartesian Forces: Max 0.015611424 RMS 0.004907988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003509297 RMS 0.001204299 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05642 0.00888 0.01109 0.01412 0.01489 Eigenvalues --- 0.01575 0.01957 0.02420 0.02619 0.02847 Eigenvalues --- 0.02986 0.03445 0.03809 0.04013 0.04305 Eigenvalues --- 0.05478 0.06035 0.06855 0.07005 0.07344 Eigenvalues --- 0.07419 0.08171 0.09353 0.10750 0.13445 Eigenvalues --- 0.13753 0.15007 0.17258 0.28809 0.35107 Eigenvalues --- 0.36899 0.37569 0.39810 0.40421 0.40764 Eigenvalues --- 0.40821 0.40869 0.40989 0.41038 0.41824 Eigenvalues --- 0.45425 0.51283 Eigenvectors required to have negative eigenvalues: R4 R10 D40 D31 D43 1 0.49121 -0.44797 -0.19335 0.18164 -0.17540 A26 D34 R3 R7 R15 1 -0.16899 -0.15459 -0.14864 0.14631 0.14613 RFO step: Lambda0=5.687043629D-07 Lambda=-5.77201535D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.02592786 RMS(Int)= 0.00146194 Iteration 2 RMS(Cart)= 0.00106008 RMS(Int)= 0.00093490 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00093490 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00093490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02568 0.00042 0.00000 0.00260 0.00260 2.02829 R2 2.02883 0.00042 0.00000 0.00284 0.00284 2.03167 R3 2.61272 0.00036 0.00000 0.00813 0.00802 2.62074 R4 3.97718 -0.00144 0.00000 -0.11762 -0.11731 3.85986 R5 4.54374 0.00160 0.00000 0.00044 -0.00017 4.54357 R6 2.03105 0.00026 0.00000 0.00098 0.00098 2.03203 R7 2.61106 0.00059 0.00000 0.00777 0.00769 2.61876 R8 2.02494 0.00110 0.00000 0.00485 0.00450 2.02944 R9 2.02538 0.00038 0.00000 0.00264 0.00264 2.02802 R10 3.95085 -0.00099 0.00000 -0.09262 -0.09226 3.85859 R11 4.40373 0.00244 0.00000 0.09172 0.09098 4.49471 R12 4.55028 0.00351 0.00000 0.18067 0.18103 4.73131 R13 2.01987 0.00036 0.00000 0.00646 0.00726 2.02713 R14 2.02907 0.00050 0.00000 0.00250 0.00250 2.03158 R15 2.61222 0.00080 0.00000 0.00684 0.00695 2.61917 R16 2.03106 0.00027 0.00000 0.00112 0.00112 2.03218 R17 2.61543 0.00059 0.00000 0.00674 0.00681 2.62224 R18 2.02935 0.00045 0.00000 0.00295 0.00295 2.03230 R19 2.02451 0.00028 0.00000 0.00465 0.00508 2.02959 A1 2.02321 -0.00107 0.00000 -0.02461 -0.02621 1.99700 A2 2.08076 -0.00028 0.00000 -0.00540 -0.00753 2.07323 A3 1.65609 0.00070 0.00000 0.02318 0.02368 1.67977 A4 2.11679 0.00051 0.00000 0.02188 0.02114 2.13793 A5 2.09991 0.00023 0.00000 -0.01270 -0.01451 2.08540 A6 1.71706 0.00098 0.00000 0.03118 0.03126 1.74832 A7 1.48185 0.00063 0.00000 0.01813 0.01855 1.50039 A8 1.71085 0.00095 0.00000 0.04650 0.04594 1.75679 A9 1.49077 0.00158 0.00000 0.05656 0.05683 1.54760 A10 2.07679 -0.00048 0.00000 -0.00694 -0.00750 2.06929 A11 2.10135 0.00051 0.00000 -0.00274 -0.00446 2.09690 A12 2.07886 -0.00047 0.00000 -0.00728 -0.00781 2.07105 A13 2.09615 0.00013 0.00000 -0.01224 -0.01442 2.08173 A14 2.08524 -0.00016 0.00000 -0.00510 -0.00730 2.07794 A15 1.73346 0.00094 0.00000 0.03236 0.03199 1.76545 A16 1.53173 0.00132 0.00000 0.03384 0.03489 1.56663 A17 2.02861 -0.00101 0.00000 -0.02670 -0.02873 1.99988 A18 1.68299 0.00062 0.00000 0.04720 0.04702 1.73001 A19 1.65201 0.00096 0.00000 0.02889 0.02972 1.68173 A20 2.12434 0.00071 0.00000 0.02005 0.01899 2.14333 A21 1.73909 0.00052 0.00000 0.01342 0.01386 1.75295 A22 1.75874 0.00030 0.00000 0.01536 0.01526 1.77400 A23 2.01088 -0.00083 0.00000 -0.01505 -0.01891 1.99197 A24 2.10200 -0.00004 0.00000 -0.01785 -0.02118 2.08083 A25 2.10276 -0.00013 0.00000 -0.01418 -0.01559 2.08717 A26 1.39118 -0.00129 0.00000 -0.08453 -0.08432 1.30686 A27 2.07276 -0.00025 0.00000 -0.00469 -0.00557 2.06718 A28 2.11181 0.00010 0.00000 -0.00703 -0.00856 2.10325 A29 2.07431 -0.00023 0.00000 -0.00567 -0.00642 2.06789 A30 1.74181 0.00076 0.00000 0.02332 0.02349 1.76530 A31 1.74441 0.00030 0.00000 0.00806 0.00804 1.75246 A32 2.09865 -0.00008 0.00000 -0.01328 -0.01393 2.08472 A33 2.08385 0.00023 0.00000 -0.00634 -0.00829 2.07556 A34 2.01253 -0.00131 0.00000 -0.01970 -0.02154 1.99099 D1 -2.95515 0.00128 0.00000 0.05115 0.05088 -2.90426 D2 0.43242 0.00339 0.00000 0.13047 0.13007 0.56250 D3 -0.24764 -0.00188 0.00000 -0.06561 -0.06492 -0.31256 D4 3.13993 0.00023 0.00000 0.01370 0.01426 -3.12899 D5 1.57887 -0.00003 0.00000 -0.00229 -0.00247 1.57639 D6 -1.31674 0.00208 0.00000 0.07703 0.07671 -1.24003 D7 1.17245 -0.00022 0.00000 -0.00808 -0.00831 1.16414 D8 -1.72316 0.00188 0.00000 0.07123 0.07087 -1.65229 D9 -1.08760 -0.00098 0.00000 -0.03266 -0.03283 -1.12043 D10 1.06464 -0.00072 0.00000 -0.03667 -0.03715 1.02749 D11 -3.13196 -0.00020 0.00000 -0.01763 -0.01726 3.13396 D12 -0.97973 0.00006 0.00000 -0.02164 -0.02158 -1.00131 D13 1.01470 -0.00095 0.00000 -0.02478 -0.02504 0.98965 D14 -3.11625 -0.00069 0.00000 -0.02879 -0.02936 3.13757 D15 3.09285 -0.00043 0.00000 0.00301 0.00257 3.09542 D16 -0.46530 -0.00347 0.00000 -0.12254 -0.12208 -0.58738 D17 1.29379 -0.00180 0.00000 -0.07019 -0.06943 1.22436 D18 1.72698 -0.00180 0.00000 -0.07767 -0.07806 1.64892 D19 0.19752 0.00168 0.00000 0.08236 0.08179 0.27931 D20 2.92256 -0.00136 0.00000 -0.04318 -0.04286 2.87970 D21 -1.60153 0.00031 0.00000 0.00917 0.00979 -1.59174 D22 -1.16835 0.00031 0.00000 0.00169 0.00116 -1.16718 D23 -3.11437 0.00042 0.00000 0.00476 0.00590 -3.10847 D24 -0.95397 0.00057 0.00000 -0.00073 -0.00070 -0.95467 D25 1.03949 -0.00010 0.00000 -0.00258 -0.00179 1.03770 D26 -3.08329 0.00005 0.00000 -0.00808 -0.00839 -3.09169 D27 -1.00415 0.00067 0.00000 0.01268 0.01339 -0.99076 D28 1.15625 0.00082 0.00000 0.00719 0.00679 1.16303 D29 0.86185 -0.00112 0.00000 -0.04313 -0.04263 0.81921 D30 -1.36706 -0.00148 0.00000 -0.06831 -0.06697 -1.43402 D31 2.15921 0.00125 0.00000 0.06281 0.06294 2.22214 D32 -1.67761 0.00092 0.00000 0.05749 0.05766 -1.61996 D33 1.22616 -0.00099 0.00000 -0.02698 -0.02656 1.19961 D34 2.94483 -0.00132 0.00000 -0.05945 -0.05920 2.88563 D35 -0.43458 -0.00324 0.00000 -0.14392 -0.14341 -0.57799 D36 0.20814 0.00171 0.00000 0.07883 0.07865 0.28679 D37 3.11192 -0.00021 0.00000 -0.00564 -0.00557 3.10635 D38 -1.25230 0.00103 0.00000 0.03735 0.03705 -1.21525 D39 -3.13158 0.00019 0.00000 0.01688 0.01700 -3.11458 D40 0.46909 0.00337 0.00000 0.11841 0.11823 0.58732 D41 1.65127 -0.00089 0.00000 -0.04706 -0.04709 1.60419 D42 -0.22801 -0.00174 0.00000 -0.06753 -0.06714 -0.29514 D43 -2.91052 0.00144 0.00000 0.03400 0.03410 -2.87643 Item Value Threshold Converged? Maximum Force 0.003509 0.000450 NO RMS Force 0.001204 0.000300 NO Maximum Displacement 0.133245 0.001800 NO RMS Displacement 0.025927 0.001200 NO Predicted change in Energy=-3.541725D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309904 0.689263 2.645915 2 1 0 0.291045 1.751563 2.798176 3 1 0 1.283583 0.243667 2.742172 4 6 0 -0.815492 -0.052338 2.972754 5 1 0 -0.726655 -1.122309 3.032322 6 6 0 -2.077949 0.503427 2.839595 7 1 0 -2.941593 -0.097180 3.055742 8 1 0 -2.207190 1.553131 3.021646 9 6 0 -2.253268 0.603128 0.807702 10 1 0 -2.263177 -0.461089 0.673341 11 1 0 -3.219212 1.066466 0.718078 12 6 0 -1.116809 1.318041 0.463648 13 1 0 -1.192061 2.386952 0.372994 14 6 0 0.142147 0.753465 0.611276 15 1 0 1.013670 1.332445 0.362638 16 1 0 0.259074 -0.302870 0.456391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073323 0.000000 3 H 1.075115 1.806106 0.000000 4 C 1.386835 2.123432 2.132347 0.000000 5 H 2.122630 3.057724 2.447679 1.075304 0.000000 6 C 2.402892 2.678002 3.372961 1.385786 2.122771 7 H 3.370264 3.732846 4.250484 2.128192 2.440776 8 H 2.687602 2.516047 3.738756 2.125263 3.057789 9 C 3.155360 3.428472 4.047308 2.680352 3.202595 10 H 3.440218 3.991842 4.166083 2.747757 2.891869 11 H 4.038996 4.137399 5.004909 3.480395 4.044663 12 C 2.682007 2.760438 3.479631 2.874777 3.564494 13 H 3.210017 2.912873 4.041718 3.584786 4.427588 14 C 2.042552 2.408506 2.470523 2.672634 3.183522 15 H 2.474332 2.574818 2.630678 3.475077 4.022655 16 H 2.404355 3.115393 2.563809 2.747643 2.877249 6 7 8 9 10 6 C 0.000000 7 H 1.073931 0.000000 8 H 1.073184 1.806664 0.000000 9 C 2.041877 2.453142 2.409600 0.000000 10 H 2.378498 2.503700 3.094309 1.072711 0.000000 11 H 2.473929 2.625989 2.562704 1.075063 1.802616 12 C 2.689333 3.471547 2.790618 1.386006 2.126836 13 H 3.227473 4.053259 2.956535 2.120651 3.057586 14 C 3.155432 4.025974 3.459586 2.408153 2.695288 15 H 4.047307 4.994070 4.182458 3.376813 3.748469 16 H 3.433868 4.128341 4.013443 2.693717 2.536503 11 12 13 14 15 11 H 0.000000 12 C 2.132632 0.000000 13 H 2.443790 1.075384 0.000000 14 C 3.377590 1.387629 2.122538 0.000000 15 H 4.256097 2.132921 2.444859 1.075448 0.000000 16 H 3.747269 2.126137 3.057431 1.074012 1.803457 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987144 1.200670 0.270537 2 1 0 0.819527 1.244117 1.329800 3 1 0 1.304408 2.129719 -0.167737 4 6 0 1.404621 0.003298 -0.291001 5 1 0 1.782843 0.011763 -1.297556 6 6 0 0.991744 -1.202159 0.253802 7 1 0 1.288346 -2.120443 -0.217484 8 1 0 0.845332 -1.271752 1.314672 9 6 0 -0.987454 -1.205185 -0.248222 10 1 0 -0.805069 -1.278816 -1.302747 11 1 0 -1.302837 -2.125835 0.208614 12 6 0 -1.412419 0.002706 0.282264 13 1 0 -1.818571 0.010189 1.277973 14 6 0 -0.983546 1.202895 -0.266486 15 1 0 -1.303958 2.130123 0.174166 16 1 0 -0.810560 1.257583 -1.325064 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6030656 4.0048069 2.4701334 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6926483561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\ts_chair_guess_bernycalc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000186 0.000821 -0.006415 Ang= -0.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. 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) = -231.618997094 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000332332 -0.001464505 -0.003861736 2 1 0.000818612 0.000252868 0.000798976 3 1 0.000323645 0.000064994 0.000124381 4 6 0.000118283 0.001811277 0.004251178 5 1 -0.000037621 -0.000141026 -0.000211192 6 6 -0.000308775 -0.001292195 -0.002846956 7 1 -0.001098903 0.000032417 0.001656309 8 1 -0.000496823 0.000194241 0.000434711 9 6 -0.000000981 -0.000096729 0.002830503 10 1 -0.000240185 -0.000455746 -0.002216739 11 1 -0.000172146 0.000367747 -0.000388107 12 6 -0.000392693 -0.000367161 -0.003168829 13 1 0.000102388 0.000211239 0.000530375 14 6 0.000830091 0.000389352 0.002878605 15 1 -0.000055735 0.000240175 -0.000287609 16 1 0.000278512 0.000253052 -0.000523869 ------------------------------------------------------------------- Cartesian Forces: Max 0.004251178 RMS 0.001356031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001256490 RMS 0.000431194 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05586 0.00888 0.01108 0.01458 0.01520 Eigenvalues --- 0.01587 0.01940 0.02425 0.02597 0.02825 Eigenvalues --- 0.02971 0.03413 0.03777 0.03964 0.04306 Eigenvalues --- 0.05403 0.05948 0.06736 0.06921 0.07224 Eigenvalues --- 0.07320 0.08115 0.09157 0.10555 0.13006 Eigenvalues --- 0.13406 0.14812 0.17067 0.28677 0.34621 Eigenvalues --- 0.36685 0.37419 0.39766 0.40419 0.40762 Eigenvalues --- 0.40819 0.40866 0.40986 0.41036 0.41783 Eigenvalues --- 0.45388 0.51357 Eigenvectors required to have negative eigenvalues: R4 R10 D40 D31 D43 1 -0.49446 0.44764 0.19388 -0.17716 0.17571 A26 D34 R3 R7 R15 1 0.16490 0.15279 0.14953 -0.14708 -0.14653 RFO step: Lambda0=2.634885725D-06 Lambda=-6.28202703D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01485469 RMS(Int)= 0.00024924 Iteration 2 RMS(Cart)= 0.00022313 RMS(Int)= 0.00012483 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02829 0.00035 0.00000 0.00160 0.00160 2.02988 R2 2.03167 0.00028 0.00000 0.00156 0.00156 2.03323 R3 2.62074 0.00126 0.00000 0.00407 0.00402 2.62476 R4 3.85986 -0.00075 0.00000 -0.04588 -0.04590 3.81396 R5 4.54357 -0.00017 0.00000 -0.02495 -0.02498 4.51859 R6 2.03203 0.00013 0.00000 0.00083 0.00083 2.03286 R7 2.61876 0.00111 0.00000 0.00598 0.00594 2.62470 R8 2.02944 0.00081 0.00000 0.00326 0.00323 2.03267 R9 2.02802 0.00032 0.00000 0.00171 0.00171 2.02974 R10 3.85859 -0.00027 0.00000 -0.03744 -0.03732 3.82127 R11 4.49471 0.00042 0.00000 0.03121 0.03108 4.52579 R12 4.73131 0.00112 0.00000 0.08591 0.08594 4.81724 R13 2.02713 0.00030 0.00000 0.00318 0.00330 2.03043 R14 2.03158 0.00035 0.00000 0.00165 0.00165 2.03323 R15 2.61917 0.00118 0.00000 0.00618 0.00623 2.62540 R16 2.03218 0.00016 0.00000 0.00078 0.00078 2.03296 R17 2.62224 0.00101 0.00000 0.00331 0.00335 2.62559 R18 2.03230 0.00015 0.00000 0.00117 0.00117 2.03347 R19 2.02959 0.00007 0.00000 0.00065 0.00070 2.03028 A1 1.99700 -0.00038 0.00000 -0.01069 -0.01083 1.98617 A2 2.07323 -0.00014 0.00000 0.00038 0.00013 2.07336 A3 1.67977 0.00009 0.00000 0.00396 0.00405 1.68382 A4 2.13793 0.00008 0.00000 0.00464 0.00439 2.14232 A5 2.08540 0.00027 0.00000 -0.00703 -0.00719 2.07821 A6 1.74832 0.00019 0.00000 0.00795 0.00804 1.75636 A7 1.50039 0.00003 0.00000 -0.00404 -0.00393 1.49647 A8 1.75679 0.00018 0.00000 0.02038 0.02015 1.77694 A9 1.54760 0.00046 0.00000 0.02897 0.02889 1.57649 A10 2.06929 -0.00029 0.00000 -0.00461 -0.00463 2.06466 A11 2.09690 0.00059 0.00000 0.00361 0.00332 2.10021 A12 2.07105 -0.00046 0.00000 -0.00671 -0.00673 2.06431 A13 2.08173 0.00032 0.00000 -0.00497 -0.00536 2.07637 A14 2.07794 -0.00015 0.00000 -0.00263 -0.00284 2.07510 A15 1.76545 0.00010 0.00000 0.01103 0.01085 1.77630 A16 1.56663 0.00034 0.00000 0.01203 0.01210 1.57873 A17 1.99988 -0.00038 0.00000 -0.01341 -0.01365 1.98623 A18 1.73001 0.00034 0.00000 0.02666 0.02668 1.75669 A19 1.68173 -0.00006 0.00000 0.00245 0.00261 1.68434 A20 2.14333 -0.00008 0.00000 -0.00170 -0.00181 2.14152 A21 1.75295 0.00010 0.00000 0.00269 0.00274 1.75569 A22 1.77400 0.00011 0.00000 0.00311 0.00303 1.77703 A23 1.99197 -0.00025 0.00000 -0.00563 -0.00611 1.98586 A24 2.08083 0.00013 0.00000 -0.00583 -0.00620 2.07463 A25 2.08717 -0.00013 0.00000 -0.00973 -0.00985 2.07731 A26 1.30686 -0.00015 0.00000 -0.03298 -0.03299 1.27388 A27 2.06718 -0.00005 0.00000 -0.00386 -0.00402 2.06317 A28 2.10325 0.00009 0.00000 -0.00068 -0.00088 2.10236 A29 2.06789 -0.00018 0.00000 -0.00485 -0.00498 2.06291 A30 1.76530 0.00032 0.00000 0.01127 0.01120 1.77651 A31 1.75246 0.00000 0.00000 0.00341 0.00348 1.75593 A32 2.08472 0.00001 0.00000 -0.00784 -0.00788 2.07684 A33 2.07556 0.00000 0.00000 -0.00057 -0.00067 2.07488 A34 1.99099 -0.00034 0.00000 -0.00439 -0.00453 1.98646 D1 -2.90426 0.00031 0.00000 0.02830 0.02830 -2.87596 D2 0.56250 0.00094 0.00000 0.05602 0.05606 0.61856 D3 -0.31256 -0.00031 0.00000 -0.00925 -0.00913 -0.32169 D4 -3.12899 0.00032 0.00000 0.01848 0.01863 -3.11036 D5 1.57639 0.00014 0.00000 0.01108 0.01105 1.58745 D6 -1.24003 0.00077 0.00000 0.03880 0.03881 -1.20122 D7 1.16414 -0.00003 0.00000 0.00317 0.00307 1.16721 D8 -1.65229 0.00059 0.00000 0.03089 0.03083 -1.62146 D9 -1.12043 -0.00052 0.00000 -0.03060 -0.03064 -1.15107 D10 1.02749 -0.00040 0.00000 -0.03391 -0.03394 0.99355 D11 3.13396 -0.00018 0.00000 -0.02218 -0.02215 3.11181 D12 -1.00131 -0.00006 0.00000 -0.02550 -0.02545 -1.02676 D13 0.98965 -0.00060 0.00000 -0.02419 -0.02426 0.96539 D14 3.13757 -0.00048 0.00000 -0.02750 -0.02756 3.11001 D15 3.09542 -0.00010 0.00000 0.01053 0.01044 3.10586 D16 -0.58738 -0.00063 0.00000 -0.03580 -0.03573 -0.62311 D17 1.22436 -0.00069 0.00000 -0.02693 -0.02685 1.19751 D18 1.64892 -0.00055 0.00000 -0.03056 -0.03064 1.61828 D19 0.27931 0.00050 0.00000 0.03789 0.03781 0.31712 D20 2.87970 -0.00003 0.00000 -0.00844 -0.00836 2.87134 D21 -1.59174 -0.00010 0.00000 0.00044 0.00051 -1.59123 D22 -1.16718 0.00004 0.00000 -0.00320 -0.00327 -1.17046 D23 -3.10847 0.00046 0.00000 0.00385 0.00408 -3.10439 D24 -0.95467 0.00039 0.00000 -0.00458 -0.00449 -0.95916 D25 1.03770 -0.00003 0.00000 -0.00328 -0.00322 1.03448 D26 -3.09169 -0.00010 0.00000 -0.01170 -0.01179 -3.10348 D27 -0.99076 0.00031 0.00000 0.00458 0.00466 -0.98610 D28 1.16303 0.00025 0.00000 -0.00384 -0.00391 1.15913 D29 0.81921 -0.00035 0.00000 -0.01442 -0.01430 0.80491 D30 -1.43402 -0.00018 0.00000 -0.02225 -0.02213 -1.45615 D31 2.22214 0.00035 0.00000 0.02127 0.02132 2.24346 D32 -1.61996 0.00028 0.00000 0.02807 0.02811 -1.59184 D33 1.19961 -0.00022 0.00000 -0.00549 -0.00544 1.19417 D34 2.88563 -0.00017 0.00000 -0.01521 -0.01518 2.87045 D35 -0.57799 -0.00067 0.00000 -0.04877 -0.04874 -0.62673 D36 0.28679 0.00042 0.00000 0.02941 0.02937 0.31616 D37 3.10635 -0.00008 0.00000 -0.00416 -0.00418 3.10217 D38 -1.21525 0.00023 0.00000 0.01801 0.01800 -1.19725 D39 -3.11458 0.00001 0.00000 0.00953 0.00957 -3.10501 D40 0.58732 0.00075 0.00000 0.03571 0.03568 0.62301 D41 1.60419 -0.00025 0.00000 -0.01539 -0.01538 1.58881 D42 -0.29514 -0.00047 0.00000 -0.02388 -0.02381 -0.31895 D43 -2.87643 0.00027 0.00000 0.00231 0.00231 -2.87412 Item Value Threshold Converged? Maximum Force 0.001256 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.048387 0.001800 NO RMS Displacement 0.014806 0.001200 NO Predicted change in Energy=-3.257806D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.312489 0.681447 2.630618 2 1 0 0.316651 1.743207 2.793352 3 1 0 1.280635 0.222968 2.731317 4 6 0 -0.818079 -0.044837 2.982111 5 1 0 -0.734840 -1.114961 3.053742 6 6 0 -2.082914 0.507873 2.827731 7 1 0 -2.944767 -0.086086 3.075577 8 1 0 -2.215202 1.558912 3.005179 9 6 0 -2.253478 0.592156 0.814574 10 1 0 -2.264873 -0.469381 0.648826 11 1 0 -3.218974 1.056879 0.717150 12 6 0 -1.119559 1.313791 0.462955 13 1 0 -1.200138 2.384109 0.390378 14 6 0 0.144821 0.759854 0.620863 15 1 0 1.008397 1.352071 0.372999 16 1 0 0.275846 -0.292241 0.447017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074167 0.000000 3 H 1.075942 1.801178 0.000000 4 C 1.388964 2.126110 2.130544 0.000000 5 H 2.122031 3.056561 2.440523 1.075744 0.000000 6 C 2.409759 2.699100 3.376970 1.388931 2.121786 7 H 3.375917 3.750042 4.250654 2.129141 2.437794 8 H 2.701752 2.547374 3.752416 2.127086 3.056702 9 C 3.144865 3.441808 4.037346 2.676630 3.199123 10 H 3.448869 4.019802 4.169742 2.778070 2.922567 11 H 4.034047 4.157199 4.999876 3.479673 4.043201 12 C 2.673833 2.770893 3.477973 2.878004 3.571978 13 H 3.194648 2.913021 4.037916 3.572510 4.421935 14 C 2.018260 2.390862 2.456082 2.673985 3.194939 15 H 2.455783 2.547472 2.628813 3.477763 4.038751 16 H 2.391134 3.106446 2.548151 2.772108 2.914339 6 7 8 9 10 6 C 0.000000 7 H 1.075642 0.000000 8 H 1.074091 1.800899 0.000000 9 C 2.022127 2.459681 2.394751 0.000000 10 H 2.394945 2.549175 3.109475 1.074459 0.000000 11 H 2.458981 2.635097 2.548464 1.075937 1.801235 12 C 2.677633 3.480924 2.779104 1.389304 2.127438 13 H 3.200038 4.044241 2.923780 2.121453 3.056609 14 C 3.145880 4.035690 3.448647 2.411946 2.705259 15 H 4.036655 4.999973 4.166863 3.378207 3.756070 16 H 3.445537 4.162232 4.021974 2.704576 2.554869 11 12 13 14 15 11 H 0.000000 12 C 2.130296 0.000000 13 H 2.438035 1.075798 0.000000 14 C 3.378256 1.389402 2.121378 0.000000 15 H 4.251616 2.130200 2.437833 1.076067 0.000000 16 H 3.755910 2.127615 3.056892 1.074380 1.801631 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969209 1.209468 0.258542 2 1 0 0.813326 1.274764 1.319330 3 1 0 1.289499 2.133085 -0.190897 4 6 0 1.411254 0.007890 -0.280000 5 1 0 1.800738 0.011144 -1.282755 6 6 0 0.984653 -1.200240 0.256247 7 1 0 1.314312 -2.117489 -0.198711 8 1 0 0.833211 -1.272532 1.317148 9 6 0 -0.971566 -1.211096 -0.255697 10 1 0 -0.819289 -1.283343 -1.316854 11 1 0 -1.290321 -2.131894 0.200557 12 6 0 -1.412056 -0.006498 0.278228 13 1 0 -1.802249 -0.007022 1.280771 14 6 0 -0.981781 1.200827 -0.258119 15 1 0 -1.310786 2.119669 0.195099 16 1 0 -0.826720 1.271514 -1.318898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5936999 4.0352391 2.4741493 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8132191575 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\ts_chair_guess_bernycalc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000100 0.000852 -0.002479 Ang= 0.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619316681 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000638514 0.000031951 -0.000317627 2 1 0.000089936 0.000043120 0.000160019 3 1 0.000024110 -0.000094731 -0.000125436 4 6 -0.000423691 0.000375000 0.000364404 5 1 0.000025690 0.000000585 0.000079179 6 6 0.000015360 -0.000548750 0.000221859 7 1 -0.000319914 -0.000133926 -0.000155515 8 1 0.000052511 0.000111766 -0.000136491 9 6 0.000102601 0.000154616 -0.000415333 10 1 0.000061286 0.000132447 0.000217354 11 1 -0.000027989 0.000075078 0.000064240 12 6 -0.000483126 -0.000260883 0.000005818 13 1 -0.000006861 0.000017641 -0.000068363 14 6 0.000294668 0.000005122 0.000198521 15 1 -0.000015912 -0.000034251 0.000030770 16 1 -0.000027182 0.000125215 -0.000123398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000638514 RMS 0.000219473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000566590 RMS 0.000109411 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05554 0.00876 0.01107 0.01423 0.01546 Eigenvalues --- 0.01666 0.01932 0.02411 0.02578 0.02816 Eigenvalues --- 0.02969 0.03400 0.03763 0.03943 0.04291 Eigenvalues --- 0.05367 0.05908 0.06676 0.06887 0.07181 Eigenvalues --- 0.07277 0.08090 0.09076 0.10481 0.12843 Eigenvalues --- 0.13256 0.14717 0.16977 0.28630 0.34414 Eigenvalues --- 0.36614 0.37356 0.39741 0.40418 0.40761 Eigenvalues --- 0.40819 0.40865 0.40985 0.41035 0.41764 Eigenvalues --- 0.45368 0.51342 Eigenvectors required to have negative eigenvalues: R4 R10 D40 D43 D31 1 -0.50131 0.44340 0.19777 0.17592 -0.17351 A26 D34 R3 R17 R7 1 0.15969 0.15089 0.15020 0.14722 -0.14708 RFO step: Lambda0=2.468687421D-06 Lambda=-1.08015233D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00244249 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000381 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02988 0.00007 0.00000 0.00018 0.00018 2.03006 R2 2.03323 0.00005 0.00000 0.00011 0.00011 2.03335 R3 2.62476 0.00057 0.00000 0.00038 0.00038 2.62514 R4 3.81396 -0.00002 0.00000 0.00380 0.00380 3.81776 R5 4.51859 0.00003 0.00000 0.00194 0.00194 4.52053 R6 2.03286 0.00001 0.00000 0.00013 0.00013 2.03299 R7 2.62470 0.00009 0.00000 0.00087 0.00087 2.62557 R8 2.03267 0.00027 0.00000 0.00083 0.00083 2.03350 R9 2.02974 0.00008 0.00000 0.00029 0.00029 2.03003 R10 3.82127 0.00018 0.00000 -0.00346 -0.00346 3.81780 R11 4.52579 -0.00007 0.00000 -0.00355 -0.00355 4.52224 R12 4.81724 -0.00004 0.00000 -0.00344 -0.00344 4.81380 R13 2.03043 -0.00005 0.00000 -0.00036 -0.00036 2.03008 R14 2.03323 0.00005 0.00000 0.00010 0.00010 2.03333 R15 2.62540 -0.00017 0.00000 0.00026 0.00026 2.62567 R16 2.03296 0.00002 0.00000 0.00011 0.00011 2.03308 R17 2.62559 0.00032 0.00000 -0.00031 -0.00031 2.62528 R18 2.03347 -0.00004 0.00000 -0.00013 -0.00013 2.03335 R19 2.03028 -0.00011 0.00000 -0.00027 -0.00027 2.03002 A1 1.98617 -0.00002 0.00000 0.00028 0.00028 1.98645 A2 2.07336 -0.00005 0.00000 0.00103 0.00103 2.07439 A3 1.68382 0.00009 0.00000 -0.00044 -0.00044 1.68338 A4 2.14232 0.00005 0.00000 -0.00102 -0.00102 2.14130 A5 2.07821 0.00009 0.00000 -0.00054 -0.00054 2.07767 A6 1.75636 0.00001 0.00000 -0.00125 -0.00125 1.75511 A7 1.49647 -0.00001 0.00000 -0.00289 -0.00289 1.49358 A8 1.77694 -0.00014 0.00000 0.00032 0.00032 1.77726 A9 1.57649 -0.00005 0.00000 0.00204 0.00203 1.57853 A10 2.06466 -0.00013 0.00000 -0.00112 -0.00112 2.06354 A11 2.10021 0.00022 0.00000 0.00177 0.00177 2.10198 A12 2.06431 -0.00012 0.00000 -0.00084 -0.00084 2.06347 A13 2.07637 0.00015 0.00000 0.00123 0.00123 2.07760 A14 2.07510 -0.00008 0.00000 -0.00089 -0.00089 2.07420 A15 1.77630 -0.00004 0.00000 0.00111 0.00110 1.77740 A16 1.57873 0.00000 0.00000 0.00024 0.00024 1.57897 A17 1.98623 0.00002 0.00000 0.00003 0.00003 1.98626 A18 1.75669 -0.00005 0.00000 -0.00122 -0.00123 1.75547 A19 1.68434 -0.00009 0.00000 -0.00067 -0.00067 1.68367 A20 2.14152 -0.00008 0.00000 -0.00018 -0.00018 2.14133 A21 1.75569 0.00001 0.00000 -0.00039 -0.00039 1.75530 A22 1.77703 0.00007 0.00000 0.00057 0.00057 1.77760 A23 1.98586 0.00004 0.00000 0.00111 0.00111 1.98697 A24 2.07463 0.00000 0.00000 -0.00070 -0.00070 2.07393 A25 2.07731 -0.00001 0.00000 -0.00042 -0.00042 2.07689 A26 1.27388 0.00014 0.00000 -0.00073 -0.00073 1.27314 A27 2.06317 -0.00002 0.00000 -0.00025 -0.00025 2.06292 A28 2.10236 0.00005 0.00000 0.00038 0.00038 2.10275 A29 2.06291 -0.00002 0.00000 -0.00006 -0.00006 2.06284 A30 1.77651 0.00011 0.00000 0.00105 0.00104 1.77755 A31 1.75593 -0.00009 0.00000 -0.00051 -0.00051 1.75543 A32 2.07684 0.00009 0.00000 0.00033 0.00033 2.07716 A33 2.07488 -0.00008 0.00000 -0.00042 -0.00042 2.07446 A34 1.98646 -0.00006 0.00000 0.00018 0.00018 1.98664 D1 -2.87596 0.00003 0.00000 0.00400 0.00400 -2.87196 D2 0.61856 0.00012 0.00000 0.00480 0.00480 0.62336 D3 -0.32169 0.00007 0.00000 0.00550 0.00550 -0.31619 D4 -3.11036 0.00016 0.00000 0.00630 0.00630 -3.10406 D5 1.58745 0.00003 0.00000 0.00396 0.00396 1.59141 D6 -1.20122 0.00012 0.00000 0.00476 0.00476 -1.19646 D7 1.16721 0.00003 0.00000 0.00335 0.00335 1.17056 D8 -1.62146 0.00012 0.00000 0.00415 0.00415 -1.61731 D9 -1.15107 -0.00012 0.00000 -0.00555 -0.00555 -1.15661 D10 0.99355 -0.00002 0.00000 -0.00501 -0.00501 0.98854 D11 3.11181 -0.00013 0.00000 -0.00545 -0.00545 3.10636 D12 -1.02676 -0.00003 0.00000 -0.00491 -0.00491 -1.03167 D13 0.96539 -0.00019 0.00000 -0.00452 -0.00452 0.96088 D14 3.11001 -0.00008 0.00000 -0.00398 -0.00398 3.10603 D15 3.10586 -0.00016 0.00000 -0.00156 -0.00156 3.10430 D16 -0.62311 0.00002 0.00000 -0.00088 -0.00088 -0.62399 D17 1.19751 -0.00013 0.00000 -0.00131 -0.00131 1.19620 D18 1.61828 -0.00011 0.00000 -0.00134 -0.00134 1.61694 D19 0.31712 -0.00007 0.00000 -0.00071 -0.00071 0.31642 D20 2.87134 0.00011 0.00000 -0.00003 -0.00003 2.87131 D21 -1.59123 -0.00004 0.00000 -0.00045 -0.00046 -1.59168 D22 -1.17046 -0.00002 0.00000 -0.00048 -0.00048 -1.17094 D23 -3.10439 0.00011 0.00000 -0.00055 -0.00055 -3.10494 D24 -0.95916 0.00011 0.00000 -0.00094 -0.00094 -0.96011 D25 1.03448 -0.00003 0.00000 -0.00182 -0.00182 1.03266 D26 -3.10348 -0.00002 0.00000 -0.00222 -0.00222 -3.10570 D27 -0.98610 -0.00002 0.00000 -0.00141 -0.00141 -0.98751 D28 1.15913 -0.00001 0.00000 -0.00181 -0.00181 1.15732 D29 0.80491 0.00008 0.00000 0.00235 0.00235 0.80727 D30 -1.45615 0.00010 0.00000 0.00159 0.00159 -1.45456 D31 2.24346 0.00005 0.00000 0.00172 0.00172 2.24518 D32 -1.59184 -0.00007 0.00000 0.00028 0.00028 -1.59157 D33 1.19417 -0.00005 0.00000 0.00049 0.00049 1.19465 D34 2.87045 0.00003 0.00000 0.00035 0.00035 2.87080 D35 -0.62673 0.00006 0.00000 0.00056 0.00056 -0.62617 D36 0.31616 -0.00003 0.00000 0.00000 0.00000 0.31617 D37 3.10217 -0.00001 0.00000 0.00022 0.00021 3.10239 D38 -1.19725 -0.00004 0.00000 0.00228 0.00229 -1.19496 D39 -3.10501 -0.00004 0.00000 0.00208 0.00208 -3.10293 D40 0.62301 0.00008 0.00000 0.00186 0.00186 0.62487 D41 1.58881 -0.00002 0.00000 0.00246 0.00246 1.59127 D42 -0.31895 -0.00002 0.00000 0.00225 0.00225 -0.31670 D43 -2.87412 0.00010 0.00000 0.00203 0.00203 -2.87209 Item Value Threshold Converged? Maximum Force 0.000567 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.010232 0.001800 NO RMS Displacement 0.002442 0.001200 NO Predicted change in Energy=-4.167156D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313835 0.679980 2.631725 2 1 0 0.322065 1.741661 2.795457 3 1 0 1.280549 0.217755 2.729669 4 6 0 -0.818482 -0.043816 2.983519 5 1 0 -0.735954 -1.113939 3.057011 6 6 0 -2.083698 0.508496 2.826716 7 1 0 -2.946846 -0.084713 3.073759 8 1 0 -2.215536 1.560036 3.002461 9 6 0 -2.253548 0.590904 0.815262 10 1 0 -2.262873 -0.470613 0.650481 11 1 0 -3.219490 1.054765 0.717566 12 6 0 -1.120500 1.313689 0.462650 13 1 0 -1.202666 2.383889 0.389240 14 6 0 0.144659 0.761842 0.620214 15 1 0 1.007419 1.355571 0.373418 16 1 0 0.277082 -0.289746 0.445241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074264 0.000000 3 H 1.076002 1.801474 0.000000 4 C 1.389167 2.127004 2.130444 0.000000 5 H 2.121573 3.056512 2.438615 1.075813 0.000000 6 C 2.411555 2.703585 3.378181 1.389391 2.121732 7 H 3.378194 3.754847 4.252147 2.130669 2.438777 8 H 2.703638 2.552500 3.754829 2.127077 3.056514 9 C 3.146256 3.446621 4.036587 2.676494 3.199222 10 H 3.447988 4.022063 4.165659 2.776956 2.921770 11 H 4.035945 4.163180 4.999949 3.479405 4.042800 12 C 2.676526 2.775994 3.479293 2.879030 3.573788 13 H 3.198721 2.920127 4.041794 3.573742 4.423757 14 C 2.020272 2.392321 2.456843 2.676180 3.198752 15 H 2.457118 2.546575 2.630806 3.479199 4.042214 16 H 2.392160 3.106791 2.546195 2.775535 2.920081 6 7 8 9 10 6 C 0.000000 7 H 1.076082 0.000000 8 H 1.074245 1.801415 0.000000 9 C 2.020293 2.457220 2.392593 0.000000 10 H 2.393065 2.547355 3.107666 1.074271 0.000000 11 H 2.457019 2.631423 2.546364 1.075990 1.801775 12 C 2.676732 3.479793 2.776766 1.389443 2.126977 13 H 3.199157 4.042623 2.921227 2.121472 3.056218 14 C 3.146175 4.036576 3.447134 2.412190 2.704824 15 H 4.036237 5.000247 4.164266 3.378439 3.755865 16 H 3.447013 4.164716 4.021717 2.704912 2.554645 11 12 13 14 15 11 H 0.000000 12 C 2.130207 0.000000 13 H 2.437611 1.075857 0.000000 14 C 3.378281 1.389240 2.121243 0.000000 15 H 4.251551 2.130201 2.437655 1.076000 0.000000 16 H 3.756047 2.127098 3.056324 1.074239 1.801560 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977262 1.205492 0.257160 2 1 0 0.822969 1.275816 1.317958 3 1 0 1.300964 2.125793 -0.196760 4 6 0 1.412222 -0.000172 -0.278533 5 1 0 1.803549 -0.000103 -1.280650 6 6 0 0.976762 -1.206063 0.256826 7 1 0 1.300377 -2.126354 -0.197364 8 1 0 0.823068 -1.276684 1.317672 9 6 0 -0.977180 -1.205949 -0.256686 10 1 0 -0.824042 -1.277265 -1.317592 11 1 0 -1.301049 -2.125386 0.198834 12 6 0 -1.412551 0.000436 0.277767 13 1 0 -1.803786 0.000727 1.279966 14 6 0 -0.976509 1.206241 -0.256920 15 1 0 -1.300078 2.126164 0.197858 16 1 0 -0.822008 1.277379 -1.317607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916358 4.0339916 2.4723913 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7722351250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\ts_chair_guess_bernycalc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000054 0.000097 0.002707 Ang= 0.31 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321828 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107172 -0.000048843 0.000018221 2 1 0.000018540 -0.000020677 0.000000464 3 1 -0.000023694 -0.000028614 -0.000009705 4 6 -0.000089895 0.000172413 0.000110085 5 1 0.000000204 0.000000975 -0.000000534 6 6 -0.000062186 -0.000151896 -0.000056838 7 1 0.000075694 -0.000006286 -0.000040045 8 1 -0.000013972 0.000004580 -0.000019574 9 6 0.000105826 0.000094306 -0.000033658 10 1 -0.000075120 0.000006835 0.000079094 11 1 -0.000015854 -0.000037854 -0.000009902 12 6 -0.000037164 -0.000011661 0.000098812 13 1 -0.000005884 -0.000006763 -0.000024047 14 6 -0.000017422 0.000035434 -0.000122697 15 1 0.000000562 -0.000005489 0.000016016 16 1 0.000033191 0.000003540 -0.000005691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172413 RMS 0.000059417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081502 RMS 0.000024583 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05591 0.00929 0.01101 0.01172 0.01539 Eigenvalues --- 0.01663 0.01900 0.02387 0.02600 0.02829 Eigenvalues --- 0.03010 0.03355 0.03738 0.03923 0.04227 Eigenvalues --- 0.05380 0.05925 0.06658 0.06873 0.07196 Eigenvalues --- 0.07260 0.08070 0.09088 0.10477 0.12841 Eigenvalues --- 0.13258 0.14647 0.16858 0.28582 0.34399 Eigenvalues --- 0.36622 0.37359 0.39738 0.40417 0.40760 Eigenvalues --- 0.40819 0.40864 0.40984 0.41034 0.41764 Eigenvalues --- 0.45365 0.51336 Eigenvectors required to have negative eigenvalues: R4 R10 D40 D43 D31 1 -0.50510 0.44165 0.19941 0.17457 -0.17031 A26 D34 R3 R17 R15 1 0.15441 0.14999 0.14910 0.14629 -0.14483 RFO step: Lambda0=1.584327924D-08 Lambda=-1.45988439D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099479 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03006 -0.00002 0.00000 -0.00008 -0.00008 2.02999 R2 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R3 2.62514 0.00004 0.00000 0.00022 0.00022 2.62536 R4 3.81776 0.00005 0.00000 -0.00015 -0.00015 3.81761 R5 4.52053 0.00001 0.00000 -0.00010 -0.00010 4.52043 R6 2.03299 0.00000 0.00000 0.00006 0.00006 2.03305 R7 2.62557 -0.00004 0.00000 -0.00043 -0.00043 2.62514 R8 2.03350 -0.00006 0.00000 -0.00024 -0.00024 2.03326 R9 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R10 3.81780 0.00000 0.00000 0.00020 0.00020 3.81800 R11 4.52224 -0.00003 0.00000 -0.00185 -0.00185 4.52039 R12 4.81380 -0.00005 0.00000 -0.00271 -0.00271 4.81109 R13 2.03008 0.00002 0.00000 -0.00003 -0.00003 2.03005 R14 2.03333 0.00000 0.00000 0.00003 0.00003 2.03336 R15 2.62567 -0.00001 0.00000 -0.00034 -0.00034 2.62533 R16 2.03308 0.00000 0.00000 0.00000 0.00000 2.03308 R17 2.62528 0.00003 0.00000 0.00021 0.00021 2.62549 R18 2.03335 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R19 2.03002 0.00000 0.00000 0.00005 0.00005 2.03007 A1 1.98645 0.00000 0.00000 0.00012 0.00012 1.98657 A2 2.07439 -0.00001 0.00000 0.00037 0.00037 2.07476 A3 1.68338 -0.00001 0.00000 -0.00010 -0.00010 1.68328 A4 2.14130 -0.00001 0.00000 -0.00028 -0.00028 2.14102 A5 2.07767 0.00001 0.00000 -0.00102 -0.00102 2.07665 A6 1.75511 0.00002 0.00000 0.00055 0.00055 1.75566 A7 1.49358 -0.00001 0.00000 -0.00061 -0.00061 1.49297 A8 1.77726 -0.00002 0.00000 0.00053 0.00052 1.77778 A9 1.57853 0.00001 0.00000 0.00139 0.00139 1.57992 A10 2.06354 -0.00004 0.00000 -0.00068 -0.00068 2.06286 A11 2.10198 0.00008 0.00000 0.00113 0.00113 2.10311 A12 2.06347 -0.00005 0.00000 -0.00058 -0.00058 2.06289 A13 2.07760 0.00000 0.00000 -0.00065 -0.00065 2.07694 A14 2.07420 0.00000 0.00000 0.00054 0.00054 2.07474 A15 1.77740 -0.00001 0.00000 0.00031 0.00031 1.77771 A16 1.57897 0.00002 0.00000 0.00065 0.00065 1.57962 A17 1.98626 0.00000 0.00000 0.00021 0.00021 1.98647 A18 1.75547 0.00003 0.00000 0.00029 0.00029 1.75576 A19 1.68367 -0.00002 0.00000 -0.00076 -0.00076 1.68291 A20 2.14133 -0.00002 0.00000 -0.00061 -0.00061 2.14072 A21 1.75530 -0.00001 0.00000 0.00021 0.00021 1.75551 A22 1.77760 0.00002 0.00000 -0.00025 -0.00025 1.77735 A23 1.98697 -0.00005 0.00000 -0.00080 -0.00080 1.98617 A24 2.07393 0.00004 0.00000 0.00123 0.00123 2.07516 A25 2.07689 0.00002 0.00000 0.00024 0.00024 2.07713 A26 1.27314 0.00003 0.00000 0.00149 0.00149 1.27463 A27 2.06292 0.00000 0.00000 -0.00020 -0.00020 2.06272 A28 2.10275 -0.00001 0.00000 0.00057 0.00057 2.10331 A29 2.06284 0.00002 0.00000 -0.00011 -0.00011 2.06273 A30 1.77755 0.00000 0.00000 0.00011 0.00011 1.77766 A31 1.75543 -0.00001 0.00000 -0.00033 -0.00033 1.75510 A32 2.07716 0.00003 0.00000 -0.00015 -0.00015 2.07701 A33 2.07446 0.00003 0.00000 0.00048 0.00048 2.07494 A34 1.98664 -0.00004 0.00000 -0.00021 -0.00021 1.98643 D1 -2.87196 0.00000 0.00000 0.00161 0.00161 -2.87035 D2 0.62336 0.00002 0.00000 0.00214 0.00214 0.62549 D3 -0.31619 0.00000 0.00000 0.00067 0.00067 -0.31552 D4 -3.10406 0.00003 0.00000 0.00121 0.00121 -3.10286 D5 1.59141 0.00002 0.00000 0.00127 0.00127 1.59268 D6 -1.19646 0.00004 0.00000 0.00180 0.00180 -1.19466 D7 1.17056 0.00000 0.00000 0.00079 0.00079 1.17135 D8 -1.61731 0.00003 0.00000 0.00132 0.00132 -1.61599 D9 -1.15661 -0.00003 0.00000 -0.00228 -0.00228 -1.15889 D10 0.98854 -0.00001 0.00000 -0.00252 -0.00252 0.98602 D11 3.10636 -0.00004 0.00000 -0.00249 -0.00249 3.10386 D12 -1.03167 -0.00002 0.00000 -0.00274 -0.00274 -1.03441 D13 0.96088 -0.00005 0.00000 -0.00178 -0.00178 0.95910 D14 3.10603 -0.00003 0.00000 -0.00203 -0.00203 3.10401 D15 3.10430 -0.00001 0.00000 -0.00096 -0.00096 3.10334 D16 -0.62399 -0.00001 0.00000 -0.00072 -0.00072 -0.62471 D17 1.19620 -0.00004 0.00000 -0.00125 -0.00125 1.19495 D18 1.61694 -0.00002 0.00000 -0.00077 -0.00077 1.61617 D19 0.31642 0.00001 0.00000 -0.00041 -0.00041 0.31601 D20 2.87131 0.00001 0.00000 -0.00017 -0.00017 2.87114 D21 -1.59168 -0.00002 0.00000 -0.00070 -0.00070 -1.59238 D22 -1.17094 0.00000 0.00000 -0.00022 -0.00022 -1.17116 D23 -3.10494 0.00000 0.00000 0.00012 0.00012 -3.10482 D24 -0.96011 0.00003 0.00000 0.00036 0.00036 -0.95975 D25 1.03266 0.00000 0.00000 0.00061 0.00061 1.03326 D26 -3.10570 0.00002 0.00000 0.00085 0.00085 -3.10485 D27 -0.98751 0.00000 0.00000 0.00053 0.00053 -0.98699 D28 1.15732 0.00002 0.00000 0.00077 0.00077 1.15809 D29 0.80727 -0.00005 0.00000 -0.00105 -0.00105 0.80622 D30 -1.45456 0.00001 0.00000 0.00007 0.00006 -1.45449 D31 2.24518 -0.00001 0.00000 -0.00112 -0.00112 2.24406 D32 -1.59157 -0.00001 0.00000 -0.00048 -0.00048 -1.59204 D33 1.19465 0.00002 0.00000 0.00031 0.00031 1.19496 D34 2.87080 -0.00001 0.00000 0.00065 0.00065 2.87145 D35 -0.62617 0.00002 0.00000 0.00144 0.00144 -0.62473 D36 0.31617 0.00000 0.00000 -0.00029 -0.00029 0.31587 D37 3.10239 0.00003 0.00000 0.00050 0.00050 3.10288 D38 -1.19496 -0.00001 0.00000 0.00016 0.00017 -1.19480 D39 -3.10293 0.00000 0.00000 0.00056 0.00056 -3.10237 D40 0.62487 -0.00002 0.00000 0.00041 0.00041 0.62527 D41 1.59127 0.00001 0.00000 0.00094 0.00094 1.59221 D42 -0.31670 0.00002 0.00000 0.00133 0.00133 -0.31537 D43 -2.87209 0.00000 0.00000 0.00118 0.00118 -2.87090 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004402 0.001800 NO RMS Displacement 0.000995 0.001200 YES Predicted change in Energy=-7.219650D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314316 0.679568 2.631446 2 1 0 0.324395 1.741155 2.795415 3 1 0 1.280095 0.215476 2.729618 4 6 0 -0.818723 -0.042989 2.983922 5 1 0 -0.736406 -1.113102 3.058231 6 6 0 -2.083931 0.508621 2.826582 7 1 0 -2.946366 -0.085317 3.073818 8 1 0 -2.216781 1.560167 3.001493 9 6 0 -2.253652 0.590851 0.815005 10 1 0 -2.263658 -0.470860 0.651635 11 1 0 -3.219743 1.054370 0.716976 12 6 0 -1.120711 1.313658 0.462797 13 1 0 -1.203264 2.383806 0.389030 14 6 0 0.144855 0.762388 0.620078 15 1 0 1.007192 1.356955 0.373858 16 1 0 0.278401 -0.288984 0.444485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074223 0.000000 3 H 1.075987 1.801497 0.000000 4 C 1.389282 2.127304 2.129909 0.000000 5 H 2.121280 3.056331 2.437085 1.075844 0.000000 6 C 2.412238 2.705577 3.378167 1.389166 2.121196 7 H 3.378282 3.756513 4.251109 2.129962 2.437316 8 H 2.705336 2.555934 3.756362 2.127201 3.056321 9 C 3.146711 3.448413 4.036585 2.676747 3.199618 10 H 3.448055 4.023285 4.165004 2.776774 2.921759 11 H 4.036737 4.165632 5.000301 3.479674 4.043064 12 C 2.676642 2.777083 3.479706 2.878846 3.573952 13 H 3.199360 2.921888 4.043152 3.573607 4.423908 14 C 2.020193 2.392135 2.457243 2.676728 3.199793 15 H 2.456753 2.545145 2.631930 3.479402 4.043164 16 H 2.392109 3.106518 2.545527 2.777217 2.922443 6 7 8 9 10 6 C 0.000000 7 H 1.075956 0.000000 8 H 1.074240 1.801428 0.000000 9 C 2.020399 2.457497 2.392000 0.000000 10 H 2.392087 2.545919 3.106300 1.074254 0.000000 11 H 2.457305 2.632171 2.545737 1.076007 1.801304 12 C 2.676445 3.479594 2.776168 1.389264 2.127555 13 H 3.198993 4.042655 2.920712 2.121192 3.056553 14 C 3.146513 4.036718 3.447450 2.412521 2.706073 15 H 4.036158 5.000055 4.164104 3.378554 3.757197 16 H 3.448359 4.165813 4.022883 2.706046 2.556961 11 12 13 14 15 11 H 0.000000 12 C 2.130205 0.000000 13 H 2.437445 1.075859 0.000000 14 C 3.378633 1.389350 2.121274 0.000000 15 H 4.251619 2.130201 2.437369 1.075993 0.000000 16 H 3.757108 2.127513 3.056503 1.074268 1.801455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978321 1.205072 0.256588 2 1 0 0.824466 1.277382 1.317274 3 1 0 1.303569 2.123979 -0.199013 4 6 0 1.412415 -0.001694 -0.277625 5 1 0 1.804555 -0.002295 -1.279457 6 6 0 0.975507 -1.207164 0.256916 7 1 0 1.298767 -2.127127 -0.197896 8 1 0 0.820787 -1.278549 1.317556 9 6 0 -0.978457 -1.205139 -0.256926 10 1 0 -0.823989 -1.277435 -1.317555 11 1 0 -1.303431 -2.124409 0.198184 12 6 0 -1.412379 0.001525 0.277609 13 1 0 -1.804037 0.001849 1.279646 14 6 0 -0.975591 1.207380 -0.256640 15 1 0 -1.298079 2.127207 0.199078 16 1 0 -0.821503 1.279525 -1.317349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906345 4.0341596 2.4717779 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7635346863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\ts_chair_guess_bernycalc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000045 0.000460 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322363 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025077 -0.000034546 -0.000000972 2 1 -0.000000488 0.000012594 -0.000004425 3 1 0.000027956 0.000024483 -0.000025287 4 6 0.000009800 -0.000008267 0.000010044 5 1 -0.000000048 -0.000002509 -0.000003552 6 6 -0.000041379 0.000038645 0.000081345 7 1 -0.000040016 -0.000013511 -0.000034456 8 1 -0.000001112 -0.000002903 0.000011480 9 6 -0.000003711 -0.000019126 -0.000032902 10 1 0.000046996 0.000014329 -0.000022577 11 1 0.000017038 0.000024246 0.000022410 12 6 0.000002229 -0.000038705 -0.000027550 13 1 -0.000000653 -0.000007247 -0.000008625 14 6 -0.000009853 -0.000009210 0.000062928 15 1 -0.000005745 0.000001949 -0.000020690 16 1 -0.000026092 0.000019779 -0.000007171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081345 RMS 0.000025465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054302 RMS 0.000016820 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05581 0.00839 0.00999 0.01114 0.01529 Eigenvalues --- 0.01661 0.01904 0.02432 0.02593 0.02927 Eigenvalues --- 0.03091 0.03315 0.03730 0.03959 0.04253 Eigenvalues --- 0.05411 0.06006 0.06643 0.06975 0.07199 Eigenvalues --- 0.07300 0.08064 0.09127 0.10523 0.12840 Eigenvalues --- 0.13262 0.14622 0.16824 0.28585 0.34414 Eigenvalues --- 0.36638 0.37373 0.39751 0.40417 0.40761 Eigenvalues --- 0.40819 0.40864 0.40986 0.41034 0.41807 Eigenvalues --- 0.45366 0.51334 Eigenvectors required to have negative eigenvalues: R4 R10 D40 D43 D31 1 -0.50609 0.43956 0.20318 0.18057 -0.17364 A26 D34 R3 R17 R15 1 0.15855 0.15288 0.14939 0.14653 -0.14546 RFO step: Lambda0=1.396324153D-08 Lambda=-2.88232244D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029708 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00001 0.00000 0.00004 0.00004 2.03003 R2 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 R3 2.62536 0.00004 0.00000 0.00001 0.00001 2.62537 R4 3.81761 -0.00001 0.00000 0.00036 0.00036 3.81798 R5 4.52043 0.00000 0.00000 0.00024 0.00024 4.52067 R6 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R7 2.62514 0.00005 0.00000 0.00022 0.00022 2.62536 R8 2.03326 0.00002 0.00000 0.00012 0.00012 2.03339 R9 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R10 3.81800 0.00003 0.00000 -0.00018 -0.00018 3.81782 R11 4.52039 0.00001 0.00000 0.00012 0.00012 4.52051 R12 4.81109 0.00001 0.00000 -0.00065 -0.00065 4.81044 R13 2.03005 -0.00002 0.00000 -0.00005 -0.00005 2.03000 R14 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R15 2.62533 -0.00004 0.00000 -0.00002 -0.00002 2.62530 R16 2.03308 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R17 2.62549 -0.00004 0.00000 -0.00016 -0.00016 2.62533 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.03007 -0.00002 0.00000 -0.00007 -0.00007 2.03000 A1 1.98657 -0.00001 0.00000 -0.00012 -0.00012 1.98645 A2 2.07476 0.00000 0.00000 0.00010 0.00010 2.07487 A3 1.68328 0.00001 0.00000 -0.00018 -0.00018 1.68310 A4 2.14102 0.00000 0.00000 -0.00020 -0.00020 2.14082 A5 2.07665 0.00003 0.00000 0.00041 0.00041 2.07706 A6 1.75566 -0.00002 0.00000 -0.00053 -0.00053 1.75513 A7 1.49297 0.00000 0.00000 -0.00028 -0.00028 1.49269 A8 1.77778 -0.00002 0.00000 -0.00004 -0.00004 1.77775 A9 1.57992 -0.00002 0.00000 -0.00013 -0.00013 1.57979 A10 2.06286 -0.00001 0.00000 -0.00005 -0.00005 2.06281 A11 2.10311 0.00000 0.00000 0.00005 0.00005 2.10316 A12 2.06289 0.00000 0.00000 -0.00006 -0.00006 2.06284 A13 2.07694 0.00002 0.00000 0.00022 0.00022 2.07716 A14 2.07474 0.00000 0.00000 0.00003 0.00003 2.07477 A15 1.77771 -0.00003 0.00000 -0.00012 -0.00012 1.77758 A16 1.57962 -0.00003 0.00000 -0.00026 -0.00026 1.57935 A17 1.98647 0.00000 0.00000 0.00002 0.00002 1.98649 A18 1.75576 -0.00002 0.00000 -0.00062 -0.00062 1.75514 A19 1.68291 0.00001 0.00000 0.00027 0.00027 1.68319 A20 2.14072 0.00001 0.00000 0.00026 0.00026 2.14098 A21 1.75551 -0.00001 0.00000 -0.00030 -0.00030 1.75521 A22 1.77735 0.00002 0.00000 0.00037 0.00037 1.77771 A23 1.98617 0.00003 0.00000 0.00050 0.00050 1.98666 A24 2.07516 -0.00003 0.00000 -0.00058 -0.00058 2.07458 A25 2.07713 -0.00001 0.00000 -0.00006 -0.00006 2.07707 A26 1.27463 0.00000 0.00000 -0.00026 -0.00026 1.27437 A27 2.06272 0.00000 0.00000 0.00008 0.00008 2.06280 A28 2.10331 0.00000 0.00000 -0.00015 -0.00015 2.10316 A29 2.06273 0.00000 0.00000 0.00008 0.00008 2.06281 A30 1.77766 0.00002 0.00000 0.00009 0.00009 1.77775 A31 1.75510 0.00001 0.00000 0.00037 0.00037 1.75547 A32 2.07701 -0.00001 0.00000 -0.00013 -0.00013 2.07688 A33 2.07494 -0.00003 0.00000 -0.00027 -0.00027 2.07467 A34 1.98643 0.00002 0.00000 0.00016 0.00016 1.98659 D1 -2.87035 -0.00002 0.00000 -0.00035 -0.00035 -2.87071 D2 0.62549 -0.00001 0.00000 -0.00017 -0.00017 0.62532 D3 -0.31552 0.00001 0.00000 0.00034 0.00034 -0.31518 D4 -3.10286 0.00002 0.00000 0.00052 0.00052 -3.10233 D5 1.59268 -0.00001 0.00000 -0.00016 -0.00016 1.59252 D6 -1.19466 0.00000 0.00000 0.00002 0.00002 -1.19464 D7 1.17135 0.00000 0.00000 -0.00006 -0.00006 1.17129 D8 -1.61599 0.00001 0.00000 0.00012 0.00012 -1.61587 D9 -1.15889 0.00000 0.00000 -0.00002 -0.00002 -1.15891 D10 0.98602 0.00000 0.00000 0.00001 0.00001 0.98602 D11 3.10386 0.00002 0.00000 0.00026 0.00026 3.10412 D12 -1.03441 0.00002 0.00000 0.00029 0.00029 -1.03412 D13 0.95910 0.00000 0.00000 0.00002 0.00002 0.95912 D14 3.10401 0.00000 0.00000 0.00005 0.00005 3.10406 D15 3.10334 -0.00004 0.00000 -0.00082 -0.00082 3.10252 D16 -0.62471 -0.00001 0.00000 -0.00034 -0.00034 -0.62505 D17 1.19495 -0.00001 0.00000 -0.00007 -0.00007 1.19487 D18 1.61617 -0.00002 0.00000 -0.00019 -0.00019 1.61598 D19 0.31601 -0.00003 0.00000 -0.00064 -0.00064 0.31536 D20 2.87114 0.00001 0.00000 -0.00016 -0.00016 2.87098 D21 -1.59238 0.00001 0.00000 0.00010 0.00010 -1.59228 D22 -1.17116 0.00000 0.00000 -0.00001 -0.00001 -1.17117 D23 -3.10482 0.00001 0.00000 0.00008 0.00008 -3.10474 D24 -0.95975 0.00001 0.00000 0.00004 0.00004 -0.95971 D25 1.03326 0.00001 0.00000 0.00012 0.00012 1.03339 D26 -3.10485 0.00000 0.00000 0.00008 0.00008 -3.10477 D27 -0.98699 0.00001 0.00000 0.00017 0.00017 -0.98682 D28 1.15809 0.00000 0.00000 0.00012 0.00012 1.15821 D29 0.80622 0.00002 0.00000 0.00040 0.00040 0.80662 D30 -1.45449 0.00002 0.00000 0.00038 0.00038 -1.45412 D31 2.24406 0.00003 0.00000 0.00063 0.00063 2.24468 D32 -1.59204 0.00000 0.00000 -0.00016 -0.00016 -1.59221 D33 1.19496 0.00000 0.00000 -0.00013 -0.00013 1.19484 D34 2.87145 0.00000 0.00000 -0.00040 -0.00040 2.87105 D35 -0.62473 0.00000 0.00000 -0.00037 -0.00037 -0.62510 D36 0.31587 -0.00001 0.00000 -0.00031 -0.00031 0.31557 D37 3.10288 0.00000 0.00000 -0.00027 -0.00027 3.10261 D38 -1.19480 0.00000 0.00000 0.00027 0.00027 -1.19453 D39 -3.10237 -0.00002 0.00000 -0.00019 -0.00019 -3.10256 D40 0.62527 0.00001 0.00000 0.00020 0.00020 0.62547 D41 1.59221 0.00000 0.00000 0.00030 0.00030 1.59251 D42 -0.31537 -0.00002 0.00000 -0.00015 -0.00015 -0.31552 D43 -2.87090 0.00002 0.00000 0.00023 0.00023 -2.87067 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001239 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-1.371346D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0202 -DE/DX = 0.0 ! ! R5 R(1,16) 2.3921 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3892 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,9) 2.0204 -DE/DX = 0.0 ! ! R11 R(6,10) 2.3921 -DE/DX = 0.0 ! ! R12 R(7,10) 2.5459 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R14 R(9,11) 1.076 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.822 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8751 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4448 -DE/DX = 0.0 ! ! A4 A(2,1,16) 122.6715 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.983 -DE/DX = 0.0 ! ! A6 A(3,1,14) 100.592 -DE/DX = 0.0 ! ! A7 A(3,1,16) 85.5409 -DE/DX = 0.0 ! ! A8 A(4,1,14) 101.8595 -DE/DX = 0.0 ! ! A9 A(4,1,16) 90.5228 -DE/DX = 0.0 ! ! A10 A(1,4,5) 118.1932 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.4994 -DE/DX = 0.0 ! ! A12 A(5,4,6) 118.195 -DE/DX = 0.0 ! ! A13 A(4,6,7) 119.0001 -DE/DX = 0.0 ! ! A14 A(4,6,8) 118.8739 -DE/DX = 0.0 ! ! A15 A(4,6,9) 101.855 -DE/DX = 0.0 ! ! A16 A(4,6,10) 90.5053 -DE/DX = 0.0 ! ! A17 A(7,6,8) 113.8164 -DE/DX = 0.0 ! ! A18 A(7,6,9) 100.5977 -DE/DX = 0.0 ! ! A19 A(8,6,9) 96.4239 -DE/DX = 0.0 ! ! A20 A(8,6,10) 122.6542 -DE/DX = 0.0 ! ! A21 A(6,9,11) 100.5831 -DE/DX = 0.0 ! ! A22 A(6,9,12) 101.8344 -DE/DX = 0.0 ! ! A23 A(10,9,11) 113.799 -DE/DX = 0.0 ! ! A24 A(10,9,12) 118.8977 -DE/DX = 0.0 ! ! A25 A(11,9,12) 119.0106 -DE/DX = 0.0 ! ! A26 A(7,10,9) 73.0309 -DE/DX = 0.0 ! ! A27 A(9,12,13) 118.1854 -DE/DX = 0.0 ! ! A28 A(9,12,14) 120.5109 -DE/DX = 0.0 ! ! A29 A(13,12,14) 118.1859 -DE/DX = 0.0 ! ! A30 A(1,14,12) 101.8521 -DE/DX = 0.0 ! ! A31 A(1,14,15) 100.5595 -DE/DX = 0.0 ! ! A32 A(12,14,15) 119.0042 -DE/DX = 0.0 ! ! A33 A(12,14,16) 118.8855 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8138 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.4592 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8382 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0779 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7805 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2537 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.449 -DE/DX = 0.0 ! ! D7 D(16,1,4,5) 67.1135 -DE/DX = 0.0 ! ! D8 D(16,1,4,6) -92.5891 -DE/DX = 0.0 ! ! D9 D(2,1,14,12) -66.3996 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 56.4947 -DE/DX = 0.0 ! ! D11 D(3,1,14,12) 177.8383 -DE/DX = 0.0 ! ! D12 D(3,1,14,15) -59.2673 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.9522 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 177.8466 -DE/DX = 0.0 ! ! D15 D(1,4,6,7) 177.8082 -DE/DX = 0.0 ! ! D16 D(1,4,6,8) -35.7934 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) 68.4656 -DE/DX = 0.0 ! ! D18 D(1,4,6,10) 92.5998 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 18.106 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 164.5043 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2367 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) -67.1025 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -177.8932 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -54.9895 -DE/DX = 0.0 ! ! D25 D(7,6,9,11) 59.2017 -DE/DX = 0.0 ! ! D26 D(7,6,9,12) -177.8946 -DE/DX = 0.0 ! ! D27 D(8,6,9,11) -56.5503 -DE/DX = 0.0 ! ! D28 D(8,6,9,12) 66.3534 -DE/DX = 0.0 ! ! D29 D(9,7,10,6) 46.193 -DE/DX = 0.0 ! ! D30 D(11,9,10,7) -83.3363 -DE/DX = 0.0 ! ! D31 D(12,9,10,7) 128.575 -DE/DX = 0.0 ! ! D32 D(6,9,12,13) -91.2174 -DE/DX = 0.0 ! ! D33 D(6,9,12,14) 68.4664 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) 164.5219 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -35.7942 -DE/DX = 0.0 ! ! D36 D(11,9,12,13) 18.0982 -DE/DX = 0.0 ! ! D37 D(11,9,12,14) 177.7821 -DE/DX = 0.0 ! ! D38 D(9,12,14,1) -68.4569 -DE/DX = 0.0 ! ! D39 D(9,12,14,15) -177.7529 -DE/DX = 0.0 ! ! D40 D(9,12,14,16) 35.8255 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) 91.2269 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -18.0691 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -164.4907 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.314316 0.679568 2.631446 2 1 0 0.324395 1.741155 2.795415 3 1 0 1.280095 0.215476 2.729618 4 6 0 -0.818723 -0.042989 2.983922 5 1 0 -0.736406 -1.113102 3.058231 6 6 0 -2.083931 0.508621 2.826582 7 1 0 -2.946366 -0.085317 3.073818 8 1 0 -2.216781 1.560167 3.001493 9 6 0 -2.253652 0.590851 0.815005 10 1 0 -2.263658 -0.470860 0.651635 11 1 0 -3.219743 1.054370 0.716976 12 6 0 -1.120711 1.313658 0.462797 13 1 0 -1.203264 2.383806 0.389030 14 6 0 0.144855 0.762388 0.620078 15 1 0 1.007192 1.356955 0.373858 16 1 0 0.278401 -0.288984 0.444485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074223 0.000000 3 H 1.075987 1.801497 0.000000 4 C 1.389282 2.127304 2.129909 0.000000 5 H 2.121280 3.056331 2.437085 1.075844 0.000000 6 C 2.412238 2.705577 3.378167 1.389166 2.121196 7 H 3.378282 3.756513 4.251109 2.129962 2.437316 8 H 2.705336 2.555934 3.756362 2.127201 3.056321 9 C 3.146711 3.448413 4.036585 2.676747 3.199618 10 H 3.448055 4.023285 4.165004 2.776774 2.921759 11 H 4.036737 4.165632 5.000301 3.479674 4.043064 12 C 2.676642 2.777083 3.479706 2.878846 3.573952 13 H 3.199360 2.921888 4.043152 3.573607 4.423908 14 C 2.020193 2.392135 2.457243 2.676728 3.199793 15 H 2.456753 2.545145 2.631930 3.479402 4.043164 16 H 2.392109 3.106518 2.545527 2.777217 2.922443 6 7 8 9 10 6 C 0.000000 7 H 1.075956 0.000000 8 H 1.074240 1.801428 0.000000 9 C 2.020399 2.457497 2.392000 0.000000 10 H 2.392087 2.545919 3.106300 1.074254 0.000000 11 H 2.457305 2.632171 2.545737 1.076007 1.801304 12 C 2.676445 3.479594 2.776168 1.389264 2.127555 13 H 3.198993 4.042655 2.920712 2.121192 3.056553 14 C 3.146513 4.036718 3.447450 2.412521 2.706073 15 H 4.036158 5.000055 4.164104 3.378554 3.757197 16 H 3.448359 4.165813 4.022883 2.706046 2.556961 11 12 13 14 15 11 H 0.000000 12 C 2.130205 0.000000 13 H 2.437445 1.075859 0.000000 14 C 3.378633 1.389350 2.121274 0.000000 15 H 4.251619 2.130201 2.437369 1.075993 0.000000 16 H 3.757108 2.127513 3.056503 1.074268 1.801455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978321 1.205072 0.256588 2 1 0 0.824466 1.277382 1.317274 3 1 0 1.303569 2.123979 -0.199013 4 6 0 1.412415 -0.001694 -0.277625 5 1 0 1.804555 -0.002295 -1.279457 6 6 0 0.975507 -1.207164 0.256916 7 1 0 1.298767 -2.127127 -0.197896 8 1 0 0.820787 -1.278549 1.317556 9 6 0 -0.978457 -1.205139 -0.256926 10 1 0 -0.823989 -1.277435 -1.317555 11 1 0 -1.303431 -2.124409 0.198184 12 6 0 -1.412379 0.001525 0.277609 13 1 0 -1.804037 0.001849 1.279646 14 6 0 -0.975591 1.207380 -0.256640 15 1 0 -1.298079 2.127207 0.199078 16 1 0 -0.821503 1.279525 -1.317349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906345 4.0341596 2.4717779 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15032 -1.10055 -1.03224 -0.95524 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57223 -0.52885 -0.50793 -0.50753 -0.50296 Alpha occ. eigenvalues -- -0.47902 -0.33715 -0.28104 Alpha virt. eigenvalues -- 0.14412 0.20682 0.28001 0.28800 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34113 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53025 0.53984 Alpha virt. eigenvalues -- 0.57309 0.57357 0.87999 0.88842 0.89373 Alpha virt. eigenvalues -- 0.93600 0.97944 0.98265 1.06955 1.07133 Alpha virt. eigenvalues -- 1.07494 1.09167 1.12135 1.14700 1.20026 Alpha virt. eigenvalues -- 1.26123 1.28953 1.29578 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40631 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45969 1.48845 1.61268 1.62732 1.67688 Alpha virt. eigenvalues -- 1.77724 1.95851 2.00066 2.28239 2.30812 Alpha virt. eigenvalues -- 2.75401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373232 0.397093 0.387647 0.438355 -0.042372 -0.112882 2 H 0.397093 0.474384 -0.024074 -0.049720 0.002274 0.000552 3 H 0.387647 -0.024074 0.471808 -0.044518 -0.002382 0.003390 4 C 0.438355 -0.049720 -0.044518 5.303845 0.407705 0.438488 5 H -0.042372 0.002274 -0.002382 0.407705 0.468713 -0.042381 6 C -0.112882 0.000552 0.003390 0.438488 -0.042381 5.373282 7 H 0.003387 -0.000042 -0.000062 -0.044498 -0.002380 0.387657 8 H 0.000553 0.001855 -0.000042 -0.049739 0.002275 0.397105 9 C -0.018436 0.000460 0.000187 -0.055811 0.000214 0.093212 10 H 0.000461 -0.000005 -0.000011 -0.006390 0.000398 -0.021010 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010534 12 C -0.055834 -0.006390 0.001085 -0.052696 0.000010 -0.055865 13 H 0.000220 0.000397 -0.000016 0.000011 0.000004 0.000215 14 C 0.093406 -0.021021 -0.010544 -0.055822 0.000220 -0.018445 15 H -0.010563 -0.000564 -0.000293 0.001085 -0.000016 0.000187 16 H -0.021010 0.000959 -0.000563 -0.006382 0.000397 0.000460 7 8 9 10 11 12 1 C 0.003387 0.000553 -0.018436 0.000461 0.000187 -0.055834 2 H -0.000042 0.001855 0.000460 -0.000005 -0.000011 -0.006390 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001085 4 C -0.044498 -0.049739 -0.055811 -0.006390 0.001084 -0.052696 5 H -0.002380 0.002275 0.000214 0.000398 -0.000016 0.000010 6 C 0.387657 0.397105 0.093212 -0.021010 -0.010534 -0.055865 7 H 0.471754 -0.024079 -0.010527 -0.000563 -0.000292 0.001083 8 H -0.024079 0.474415 -0.021027 0.000960 -0.000563 -0.006404 9 C -0.010527 -0.021027 5.373123 0.397070 0.387635 0.438546 10 H -0.000563 0.000960 0.397070 0.474376 -0.024100 -0.049680 11 H -0.000292 -0.000563 0.387635 -0.024100 0.471771 -0.044478 12 C 0.001083 -0.006404 0.438546 -0.049680 -0.044478 5.303740 13 H -0.000016 0.000399 -0.042391 0.002273 -0.002379 0.407695 14 C 0.000187 0.000462 -0.112801 0.000555 0.003384 0.438396 15 H 0.000000 -0.000011 0.003384 -0.000042 -0.000062 -0.044483 16 H -0.000011 -0.000005 0.000555 0.001851 -0.000042 -0.049691 13 14 15 16 1 C 0.000220 0.093406 -0.010563 -0.021010 2 H 0.000397 -0.021021 -0.000564 0.000959 3 H -0.000016 -0.010544 -0.000293 -0.000563 4 C 0.000011 -0.055822 0.001085 -0.006382 5 H 0.000004 0.000220 -0.000016 0.000397 6 C 0.000215 -0.018445 0.000187 0.000460 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000399 0.000462 -0.000011 -0.000005 9 C -0.042391 -0.112801 0.003384 0.000555 10 H 0.002273 0.000555 -0.000042 0.001851 11 H -0.002379 0.003384 -0.000062 -0.000042 12 C 0.407695 0.438396 -0.044483 -0.049691 13 H 0.468739 -0.042382 -0.002378 0.002273 14 C -0.042382 5.373125 0.387630 0.397070 15 H -0.002378 0.387630 0.471774 -0.024080 16 H 0.002273 0.397070 -0.024080 0.474366 Mulliken charges: 1 1 C -0.433444 2 H 0.223851 3 H 0.218389 4 C -0.224997 5 H 0.207338 6 C -0.433433 7 H 0.218402 8 H 0.223846 9 C -0.433394 10 H 0.223854 11 H 0.218416 12 C -0.225033 13 H 0.207336 14 C -0.433419 15 H 0.218433 16 H 0.223854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008797 4 C -0.017659 6 C 0.008815 9 C 0.008877 12 C -0.017697 14 C 0.008867 Electronic spatial extent (au): = 569.8675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0001 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3735 YY= -35.6424 ZZ= -36.8768 XY= 0.0108 XZ= -2.0263 YZ= 0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4093 YY= 3.3218 ZZ= 2.0875 XY= 0.0108 XZ= -2.0263 YZ= 0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0114 YYY= -0.0048 ZZZ= 0.0006 XYY= 0.0004 XXY= -0.0023 XXZ= -0.0024 XZZ= 0.0002 YZZ= 0.0023 YYZ= -0.0015 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5973 YYYY= -308.2405 ZZZZ= -86.4943 XXXY= 0.0737 XXXZ= -13.2398 YYYX= 0.0225 YYYZ= 0.0166 ZZZX= -2.6561 ZZZY= 0.0048 XXYY= -111.4702 XXZZ= -73.4584 YYZZ= -68.8231 XXYZ= 0.0064 YYXZ= -4.0243 ZZXY= 0.0035 N-N= 2.317635346863D+02 E-N=-1.001868092713D+03 KE= 2.312269655296D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C6H10|SDS111|11-Mar-2014| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,0.3143159734,0.6795675662,2.6314462361|H,0.32439467 03,1.7411552252,2.7954152016|H,1.2800951559,0.2154755827,2.7296181287| C,-0.8187231482,-0.0429886177,2.9839218512|H,-0.7364064968,-1.11310237 89,3.0582312994|C,-2.0839314038,0.5086212699,2.8265823206|H,-2.9463663 643,-0.0853170724,3.0738176525|H,-2.216781419,1.5601672831,3.001492663 8|C,-2.2536520411,0.5908511895,0.8150045463|H,-2.2636576247,-0.4708604 869,0.6516349822|H,-3.2197430104,1.0543698454,0.7169764318|C,-1.120711 2051,1.3136578602,0.462797286|H,-1.2032637893,2.3838058831,0.389030124 5|C,0.1448546551,0.7623879141,0.620078024|H,1.0071920248,1.3569549611, 0.3738580524|H,0.2784007331,-0.2889844646,0.444484689||Version=EM64W-G 09RevD.01|State=1-A|HF=-231.6193224|RMSD=6.136e-009|RMSF=2.547e-005|Di pole=-0.000026,-0.0000761,0.0002784|Quadrupole=2.4183033,1.9199764,-4. 3382797,0.0649359,-0.5754496,0.3124461|PG=C01 [X(C6H10)]||@ REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS, PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH. LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850 Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 13:13:33 2014. 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=2,116=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: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\ts_chair_guess_bernycalc.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3143159734,0.6795675662,2.6314462361 H,0,0.3243946703,1.7411552252,2.7954152016 H,0,1.2800951559,0.2154755827,2.7296181287 C,0,-0.8187231482,-0.0429886177,2.9839218512 H,0,-0.7364064968,-1.1131023789,3.0582312994 C,0,-2.0839314038,0.5086212699,2.8265823206 H,0,-2.9463663643,-0.0853170724,3.0738176525 H,0,-2.216781419,1.5601672831,3.0014926638 C,0,-2.2536520411,0.5908511895,0.8150045463 H,0,-2.2636576247,-0.4708604869,0.6516349822 H,0,-3.2197430104,1.0543698454,0.7169764318 C,0,-1.1207112051,1.3136578602,0.462797286 H,0,-1.2032637893,2.3838058831,0.3890301245 C,0,0.1448546551,0.7623879141,0.620078024 H,0,1.0071920248,1.3569549611,0.3738580524 H,0,0.2784007331,-0.2889844646,0.444484689 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0202 calculate D2E/DX2 analytically ! ! R5 R(1,16) 2.3921 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3892 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.0204 calculate D2E/DX2 analytically ! ! R11 R(6,10) 2.3921 calculate D2E/DX2 analytically ! ! R12 R(7,10) 2.5459 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.822 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8751 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.4448 calculate D2E/DX2 analytically ! ! A4 A(2,1,16) 122.6715 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 118.983 calculate D2E/DX2 analytically ! ! A6 A(3,1,14) 100.592 calculate D2E/DX2 analytically ! ! A7 A(3,1,16) 85.5409 calculate D2E/DX2 analytically ! ! A8 A(4,1,14) 101.8595 calculate D2E/DX2 analytically ! ! A9 A(4,1,16) 90.5228 calculate D2E/DX2 analytically ! ! A10 A(1,4,5) 118.1932 calculate D2E/DX2 analytically ! ! A11 A(1,4,6) 120.4994 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 118.195 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 119.0001 calculate D2E/DX2 analytically ! ! A14 A(4,6,8) 118.8739 calculate D2E/DX2 analytically ! ! A15 A(4,6,9) 101.855 calculate D2E/DX2 analytically ! ! A16 A(4,6,10) 90.5053 calculate D2E/DX2 analytically ! ! A17 A(7,6,8) 113.8164 calculate D2E/DX2 analytically ! ! A18 A(7,6,9) 100.5977 calculate D2E/DX2 analytically ! ! A19 A(8,6,9) 96.4239 calculate D2E/DX2 analytically ! ! A20 A(8,6,10) 122.6542 calculate D2E/DX2 analytically ! ! A21 A(6,9,11) 100.5831 calculate D2E/DX2 analytically ! ! A22 A(6,9,12) 101.8344 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 113.799 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 118.8977 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 119.0106 calculate D2E/DX2 analytically ! ! A26 A(7,10,9) 73.0309 calculate D2E/DX2 analytically ! ! A27 A(9,12,13) 118.1854 calculate D2E/DX2 analytically ! ! A28 A(9,12,14) 120.5109 calculate D2E/DX2 analytically ! ! A29 A(13,12,14) 118.1859 calculate D2E/DX2 analytically ! ! A30 A(1,14,12) 101.8521 calculate D2E/DX2 analytically ! ! A31 A(1,14,15) 100.5595 calculate D2E/DX2 analytically ! ! A32 A(12,14,15) 119.0042 calculate D2E/DX2 analytically ! ! A33 A(12,14,16) 118.8855 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 113.8138 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.4592 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8382 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.0779 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.7805 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.2537 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -68.449 calculate D2E/DX2 analytically ! ! D7 D(16,1,4,5) 67.1135 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,6) -92.5891 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,12) -66.3996 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) 56.4947 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,12) 177.8383 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,15) -59.2673 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 54.9522 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 177.8466 calculate D2E/DX2 analytically ! ! D15 D(1,4,6,7) 177.8082 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,8) -35.7934 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,9) 68.4656 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,10) 92.5998 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 18.106 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 164.5043 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -91.2367 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,10) -67.1025 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -177.8932 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -54.9895 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,11) 59.2017 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,12) -177.8946 calculate D2E/DX2 analytically ! ! D27 D(8,6,9,11) -56.5503 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,12) 66.3534 calculate D2E/DX2 analytically ! ! D29 D(9,7,10,6) 46.193 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,7) -83.3363 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,7) 128.575 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,13) -91.2174 calculate D2E/DX2 analytically ! ! D33 D(6,9,12,14) 68.4664 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,13) 164.5219 calculate D2E/DX2 analytically ! ! D35 D(10,9,12,14) -35.7942 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,13) 18.0982 calculate D2E/DX2 analytically ! ! D37 D(11,9,12,14) 177.7821 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,1) -68.4569 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,15) -177.7529 calculate D2E/DX2 analytically ! ! D40 D(9,12,14,16) 35.8255 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,1) 91.2269 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,15) -18.0691 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,16) -164.4907 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 0.314316 0.679568 2.631446 2 1 0 0.324395 1.741155 2.795415 3 1 0 1.280095 0.215476 2.729618 4 6 0 -0.818723 -0.042989 2.983922 5 1 0 -0.736406 -1.113102 3.058231 6 6 0 -2.083931 0.508621 2.826582 7 1 0 -2.946366 -0.085317 3.073818 8 1 0 -2.216781 1.560167 3.001493 9 6 0 -2.253652 0.590851 0.815005 10 1 0 -2.263658 -0.470860 0.651635 11 1 0 -3.219743 1.054370 0.716976 12 6 0 -1.120711 1.313658 0.462797 13 1 0 -1.203264 2.383806 0.389030 14 6 0 0.144855 0.762388 0.620078 15 1 0 1.007192 1.356955 0.373858 16 1 0 0.278401 -0.288984 0.444485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074223 0.000000 3 H 1.075987 1.801497 0.000000 4 C 1.389282 2.127304 2.129909 0.000000 5 H 2.121280 3.056331 2.437085 1.075844 0.000000 6 C 2.412238 2.705577 3.378167 1.389166 2.121196 7 H 3.378282 3.756513 4.251109 2.129962 2.437316 8 H 2.705336 2.555934 3.756362 2.127201 3.056321 9 C 3.146711 3.448413 4.036585 2.676747 3.199618 10 H 3.448055 4.023285 4.165004 2.776774 2.921759 11 H 4.036737 4.165632 5.000301 3.479674 4.043064 12 C 2.676642 2.777083 3.479706 2.878846 3.573952 13 H 3.199360 2.921888 4.043152 3.573607 4.423908 14 C 2.020193 2.392135 2.457243 2.676728 3.199793 15 H 2.456753 2.545145 2.631930 3.479402 4.043164 16 H 2.392109 3.106518 2.545527 2.777217 2.922443 6 7 8 9 10 6 C 0.000000 7 H 1.075956 0.000000 8 H 1.074240 1.801428 0.000000 9 C 2.020399 2.457497 2.392000 0.000000 10 H 2.392087 2.545919 3.106300 1.074254 0.000000 11 H 2.457305 2.632171 2.545737 1.076007 1.801304 12 C 2.676445 3.479594 2.776168 1.389264 2.127555 13 H 3.198993 4.042655 2.920712 2.121192 3.056553 14 C 3.146513 4.036718 3.447450 2.412521 2.706073 15 H 4.036158 5.000055 4.164104 3.378554 3.757197 16 H 3.448359 4.165813 4.022883 2.706046 2.556961 11 12 13 14 15 11 H 0.000000 12 C 2.130205 0.000000 13 H 2.437445 1.075859 0.000000 14 C 3.378633 1.389350 2.121274 0.000000 15 H 4.251619 2.130201 2.437369 1.075993 0.000000 16 H 3.757108 2.127513 3.056503 1.074268 1.801455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978321 1.205072 0.256588 2 1 0 0.824466 1.277382 1.317274 3 1 0 1.303569 2.123979 -0.199013 4 6 0 1.412415 -0.001694 -0.277625 5 1 0 1.804555 -0.002295 -1.279457 6 6 0 0.975507 -1.207164 0.256916 7 1 0 1.298767 -2.127127 -0.197896 8 1 0 0.820787 -1.278549 1.317556 9 6 0 -0.978457 -1.205139 -0.256926 10 1 0 -0.823989 -1.277435 -1.317555 11 1 0 -1.303431 -2.124409 0.198184 12 6 0 -1.412379 0.001525 0.277609 13 1 0 -1.804037 0.001849 1.279646 14 6 0 -0.975591 1.207380 -0.256640 15 1 0 -1.298079 2.127207 0.199078 16 1 0 -0.821503 1.279525 -1.317349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906345 4.0341596 2.4717779 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7635346863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sds111\AAA- Physical Computational\Part 2\ts_chair_guess_bernycalc.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322363 A.U. after 1 cycles NFock= 1 Conv=0.11D-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 canonical form, NReq=4700597. 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= 2.78D+01 3.36D+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= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.12D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.71D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.70D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.66D-10 5.71D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.67D-11 2.40D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.31D-12 4.94D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.00D-14 8.02D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 31 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= 1.45D+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 canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.85D-03 1.45D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.84D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.23D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.20D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15032 -1.10055 -1.03224 -0.95524 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57223 -0.52885 -0.50793 -0.50753 -0.50296 Alpha occ. eigenvalues -- -0.47902 -0.33715 -0.28104 Alpha virt. eigenvalues -- 0.14412 0.20682 0.28001 0.28800 0.30969 Alpha virt. eigenvalues -- 0.32786 0.33097 0.34113 0.37755 0.38025 Alpha virt. eigenvalues -- 0.38456 0.38822 0.41868 0.53025 0.53984 Alpha virt. eigenvalues -- 0.57309 0.57357 0.87999 0.88842 0.89373 Alpha virt. eigenvalues -- 0.93600 0.97944 0.98265 1.06955 1.07133 Alpha virt. eigenvalues -- 1.07494 1.09167 1.12135 1.14700 1.20026 Alpha virt. eigenvalues -- 1.26123 1.28953 1.29578 1.31545 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40631 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45969 1.48845 1.61268 1.62732 1.67688 Alpha virt. eigenvalues -- 1.77724 1.95851 2.00066 2.28239 2.30812 Alpha virt. eigenvalues -- 2.75401 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373232 0.397093 0.387647 0.438355 -0.042372 -0.112882 2 H 0.397093 0.474384 -0.024074 -0.049720 0.002274 0.000552 3 H 0.387647 -0.024074 0.471808 -0.044518 -0.002382 0.003390 4 C 0.438355 -0.049720 -0.044518 5.303846 0.407705 0.438488 5 H -0.042372 0.002274 -0.002382 0.407705 0.468713 -0.042381 6 C -0.112882 0.000552 0.003390 0.438488 -0.042381 5.373282 7 H 0.003387 -0.000042 -0.000062 -0.044498 -0.002380 0.387657 8 H 0.000553 0.001855 -0.000042 -0.049739 0.002275 0.397105 9 C -0.018436 0.000460 0.000187 -0.055811 0.000214 0.093212 10 H 0.000461 -0.000005 -0.000011 -0.006390 0.000398 -0.021010 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010534 12 C -0.055834 -0.006390 0.001085 -0.052696 0.000010 -0.055865 13 H 0.000220 0.000397 -0.000016 0.000011 0.000004 0.000215 14 C 0.093406 -0.021021 -0.010544 -0.055822 0.000220 -0.018445 15 H -0.010563 -0.000564 -0.000293 0.001085 -0.000016 0.000187 16 H -0.021010 0.000959 -0.000563 -0.006382 0.000397 0.000460 7 8 9 10 11 12 1 C 0.003387 0.000553 -0.018436 0.000461 0.000187 -0.055834 2 H -0.000042 0.001855 0.000460 -0.000005 -0.000011 -0.006390 3 H -0.000062 -0.000042 0.000187 -0.000011 0.000000 0.001085 4 C -0.044498 -0.049739 -0.055811 -0.006390 0.001084 -0.052696 5 H -0.002380 0.002275 0.000214 0.000398 -0.000016 0.000010 6 C 0.387657 0.397105 0.093212 -0.021010 -0.010534 -0.055865 7 H 0.471754 -0.024079 -0.010527 -0.000563 -0.000292 0.001083 8 H -0.024079 0.474415 -0.021027 0.000960 -0.000563 -0.006404 9 C -0.010527 -0.021027 5.373123 0.397070 0.387635 0.438546 10 H -0.000563 0.000960 0.397070 0.474376 -0.024100 -0.049680 11 H -0.000292 -0.000563 0.387635 -0.024100 0.471771 -0.044478 12 C 0.001083 -0.006404 0.438546 -0.049680 -0.044478 5.303740 13 H -0.000016 0.000399 -0.042391 0.002273 -0.002379 0.407695 14 C 0.000187 0.000462 -0.112801 0.000555 0.003384 0.438396 15 H 0.000000 -0.000011 0.003384 -0.000042 -0.000062 -0.044483 16 H -0.000011 -0.000005 0.000555 0.001851 -0.000042 -0.049691 13 14 15 16 1 C 0.000220 0.093406 -0.010563 -0.021010 2 H 0.000397 -0.021021 -0.000564 0.000959 3 H -0.000016 -0.010544 -0.000293 -0.000563 4 C 0.000011 -0.055822 0.001085 -0.006382 5 H 0.000004 0.000220 -0.000016 0.000397 6 C 0.000215 -0.018445 0.000187 0.000460 7 H -0.000016 0.000187 0.000000 -0.000011 8 H 0.000399 0.000462 -0.000011 -0.000005 9 C -0.042391 -0.112801 0.003384 0.000555 10 H 0.002273 0.000555 -0.000042 0.001851 11 H -0.002379 0.003384 -0.000062 -0.000042 12 C 0.407695 0.438396 -0.044483 -0.049691 13 H 0.468739 -0.042382 -0.002378 0.002273 14 C -0.042382 5.373125 0.387630 0.397070 15 H -0.002378 0.387630 0.471774 -0.024080 16 H 0.002273 0.397070 -0.024080 0.474366 Mulliken charges: 1 1 C -0.433444 2 H 0.223851 3 H 0.218389 4 C -0.224997 5 H 0.207338 6 C -0.433433 7 H 0.218402 8 H 0.223846 9 C -0.433394 10 H 0.223854 11 H 0.218416 12 C -0.225033 13 H 0.207336 14 C -0.433419 15 H 0.218433 16 H 0.223854 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008797 4 C -0.017659 6 C 0.008815 9 C 0.008877 12 C -0.017697 14 C 0.008867 APT charges: 1 1 C 0.084295 2 H -0.009743 3 H 0.017970 4 C -0.212515 5 H 0.027449 6 C 0.084172 7 H 0.018052 8 H -0.009741 9 C 0.084274 10 H -0.009714 11 H 0.018041 12 C -0.212523 13 H 0.027448 14 C 0.084222 15 H 0.018023 16 H -0.009710 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092523 4 C -0.185065 6 C 0.092483 9 C 0.092600 12 C -0.185075 14 C 0.092535 Electronic spatial extent (au): = 569.8675 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0001 Z= 0.0000 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3735 YY= -35.6424 ZZ= -36.8768 XY= 0.0108 XZ= -2.0263 YZ= 0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4093 YY= 3.3218 ZZ= 2.0875 XY= 0.0108 XZ= -2.0263 YZ= 0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0114 YYY= -0.0048 ZZZ= 0.0006 XYY= 0.0004 XXY= -0.0023 XXZ= -0.0024 XZZ= 0.0002 YZZ= 0.0023 YYZ= -0.0015 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.5973 YYYY= -308.2405 ZZZZ= -86.4943 XXXY= 0.0737 XXXZ= -13.2398 YYYX= 0.0225 YYYZ= 0.0166 ZZZX= -2.6561 ZZZY= 0.0048 XXYY= -111.4702 XXZZ= -73.4584 YYZZ= -68.8231 XXYZ= 0.0064 YYXZ= -4.0243 ZZXY= 0.0035 N-N= 2.317635346863D+02 E-N=-1.001868092731D+03 KE= 2.312269655405D+02 Exact polarizability: 64.161 0.011 70.938 -5.807 0.008 49.761 Approx polarizability: 63.869 0.009 69.187 -7.402 0.009 45.874 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9971 -3.7445 -2.8887 0.0004 0.0006 0.0008 Low frequencies --- 1.7416 209.5511 396.0640 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0494770 2.5584551 0.4528061 Diagonal vibrational hyperpolarizability: 0.0000884 0.0653941 -0.0114546 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9971 209.5509 396.0640 Red. masses -- 9.8849 2.2189 6.7645 Frc consts -- 3.8970 0.0574 0.6252 IR Inten -- 5.8684 1.5749 0.0000 Raman Activ -- 0.0001 0.0000 16.8955 Depolar (P) -- 0.2126 0.7162 0.3844 Depolar (U) -- 0.3506 0.8346 0.5553 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 1 -0.20 -0.04 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 6 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 7 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 8 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.15 0.02 0.01 9 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 10 1 -0.20 -0.04 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 11 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.03 14 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.24 0.01 -0.02 16 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.2248 421.9894 497.0296 Red. masses -- 4.3767 1.9980 1.8038 Frc consts -- 0.4532 0.2096 0.2625 IR Inten -- 0.0001 6.3547 0.0000 Raman Activ -- 17.2129 0.0005 3.8807 Depolar (P) -- 0.7500 0.7212 0.5424 Depolar (U) -- 0.8571 0.8381 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 3 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 6 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 8 1 -0.25 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 -0.25 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 16 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 7 8 9 A A A Frequencies -- 528.1269 574.8946 876.1310 Red. masses -- 1.5773 2.6374 1.5964 Frc consts -- 0.2592 0.5136 0.7220 IR Inten -- 1.2933 0.0000 167.1409 Raman Activ -- 0.0000 36.2091 0.2690 Depolar (P) -- 0.7308 0.7495 0.7227 Depolar (U) -- 0.8445 0.8568 0.8390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.03 -0.01 2 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.16 -0.04 -0.04 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.41 -0.02 0.14 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.17 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.40 0.00 0.20 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.03 -0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.41 0.02 0.14 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.16 0.04 -0.04 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 0.00 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.12 -0.02 -0.02 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.30 -0.03 0.08 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.13 0.00 -0.01 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.25 0.00 0.15 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 0.00 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.30 0.03 0.08 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.11 0.02 -0.02 10 11 12 A A A Frequencies -- 876.5971 905.2779 909.6797 Red. masses -- 1.3964 1.1815 1.1447 Frc consts -- 0.6322 0.5705 0.5581 IR Inten -- 4.7464 30.2572 0.0015 Raman Activ -- 9.4833 0.0001 0.7409 Depolar (P) -- 0.7221 0.5883 0.7500 Depolar (U) -- 0.8387 0.7408 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 2 1 0.11 0.05 0.03 -0.18 0.03 -0.05 -0.29 -0.19 -0.07 3 1 -0.25 -0.02 -0.14 -0.42 0.02 -0.17 0.20 0.11 0.25 4 6 0.08 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.36 0.00 -0.13 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 0.00 0.03 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 -0.25 0.02 -0.14 0.42 0.02 0.17 -0.20 0.11 -0.25 8 1 0.11 -0.05 0.03 0.18 0.03 0.05 0.29 -0.20 0.07 9 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 10 1 -0.16 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 11 1 0.36 0.01 0.17 -0.42 0.02 -0.16 -0.21 -0.11 -0.26 12 6 -0.13 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.46 0.00 0.19 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 15 1 0.36 -0.01 0.17 0.42 0.02 0.17 0.21 -0.11 0.26 16 1 -0.16 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.2020 1087.1513 1097.1165 Red. masses -- 1.2974 1.9469 1.2731 Frc consts -- 0.7940 1.3557 0.9028 IR Inten -- 3.4663 0.0000 38.3844 Raman Activ -- 0.0000 36.4478 0.0001 Depolar (P) -- 0.1592 0.1283 0.3622 Depolar (U) -- 0.2747 0.2274 0.5318 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 3 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 7 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 8 1 -0.24 0.29 -0.10 -0.03 -0.09 -0.01 -0.24 0.08 -0.05 9 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 10 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.24 -0.08 -0.05 11 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.11 0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 15 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4392 1135.3593 1137.3542 Red. masses -- 1.0524 1.7034 1.0262 Frc consts -- 0.7604 1.2937 0.7821 IR Inten -- 0.0005 4.2901 2.7767 Raman Activ -- 3.5610 0.0002 0.0000 Depolar (P) -- 0.7500 0.5553 0.6057 Depolar (U) -- 0.8571 0.7141 0.7544 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 2 1 0.22 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 3 1 -0.25 0.16 0.10 -0.31 0.27 0.10 -0.24 0.12 0.06 4 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 6 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 7 1 0.26 0.16 -0.10 -0.31 -0.26 0.10 0.24 0.12 -0.06 8 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 -0.31 0.27 0.09 -0.24 0.12 0.06 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 15 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.05 16 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 19 20 21 A A A Frequencies -- 1164.9485 1222.0435 1247.4284 Red. masses -- 1.2575 1.1709 1.2330 Frc consts -- 1.0055 1.0302 1.1305 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9955 12.6340 7.7107 Depolar (P) -- 0.6646 0.0866 0.7500 Depolar (U) -- 0.7985 0.1594 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 2 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.07 0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 7 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 8 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 11 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 -0.34 0.07 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 15 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 16 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.2323 1367.8714 1391.4892 Red. masses -- 1.3422 1.4593 1.8718 Frc consts -- 1.2699 1.6088 2.1353 IR Inten -- 6.2032 2.9425 0.0000 Raman Activ -- 0.0000 0.0001 23.8938 Depolar (P) -- 0.3823 0.5393 0.2108 Depolar (U) -- 0.5532 0.7007 0.3483 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 6 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 7 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 8 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 9 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 14 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9024 1414.3738 1575.2622 Red. masses -- 1.3655 1.9616 1.4007 Frc consts -- 1.6038 2.3120 2.0479 IR Inten -- 0.0004 1.1702 4.9079 Raman Activ -- 26.0995 0.0095 0.0000 Depolar (P) -- 0.7500 0.7010 0.2137 Depolar (U) -- 0.8571 0.8242 0.3521 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 2 1 0.08 -0.20 -0.04 0.12 -0.38 -0.04 0.00 -0.14 0.03 3 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 7 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 8 1 -0.07 -0.19 0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 9 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 10 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 -0.07 0.00 0.14 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 15 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 16 1 0.08 0.20 -0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1606.0112 1677.7506 1679.4815 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8906 2.3751 2.0327 IR Inten -- 0.0000 0.1990 11.5189 Raman Activ -- 18.3129 0.0085 0.0052 Depolar (P) -- 0.7500 0.7495 0.7452 Depolar (U) -- 0.8571 0.8568 0.8540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 2 1 0.08 0.26 -0.02 -0.11 -0.35 0.03 0.08 0.33 -0.05 3 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.33 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 6 6 0.00 0.00 0.02 -0.01 0.07 -0.02 0.01 0.06 -0.03 7 1 0.07 0.19 -0.29 0.01 -0.08 0.28 -0.07 -0.15 0.32 8 1 -0.08 0.26 0.02 0.10 -0.33 -0.03 0.07 -0.33 -0.05 9 6 0.00 0.00 0.02 0.01 0.07 0.02 0.01 -0.06 -0.03 10 1 -0.08 -0.26 0.02 -0.11 -0.33 0.03 0.07 0.32 -0.04 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.28 -0.07 0.15 0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 0.01 -0.09 0.30 -0.07 -0.15 0.31 16 1 0.08 -0.26 -0.02 0.11 -0.35 -0.03 0.07 -0.32 -0.04 31 32 33 A A A Frequencies -- 1680.7361 1732.0209 3299.2183 Red. masses -- 1.2186 2.5170 1.0604 Frc consts -- 2.0282 4.4488 6.8007 IR Inten -- 0.0031 0.0000 18.8923 Raman Activ -- 18.7501 3.3190 0.4017 Depolar (P) -- 0.7470 0.7500 0.6340 Depolar (U) -- 0.8552 0.8571 0.7760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.03 0.02 -0.11 -0.03 -0.01 -0.03 -0.01 2 1 -0.07 -0.31 0.04 0.04 0.32 -0.06 -0.05 0.01 0.28 3 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 0.12 0.34 -0.18 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 5 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.25 6 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 0.03 -0.01 7 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.10 -0.29 -0.15 8 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.22 9 6 0.01 -0.06 -0.04 -0.02 0.12 0.03 0.00 -0.03 -0.01 10 1 0.08 0.33 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.23 11 1 -0.06 0.15 0.34 0.03 -0.02 -0.22 0.10 0.30 -0.15 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.27 14 6 0.01 0.06 -0.03 0.02 0.11 -0.03 -0.01 0.03 -0.01 15 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.12 -0.35 -0.18 16 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.29 34 35 36 A A A Frequencies -- 3299.7105 3304.0167 3306.0726 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8397 6.8075 IR Inten -- 0.1436 0.0214 42.1199 Raman Activ -- 48.3157 148.6240 0.0539 Depolar (P) -- 0.7498 0.2694 0.4201 Depolar (U) -- 0.8570 0.4244 0.5917 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 0.03 0.02 2 1 -0.05 0.01 0.29 0.04 -0.01 -0.24 0.06 -0.02 -0.33 3 1 0.10 0.29 -0.15 -0.11 -0.30 0.16 -0.11 -0.31 0.16 4 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 5 1 0.01 0.00 -0.02 0.15 0.00 -0.36 0.00 0.00 0.01 6 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 7 1 -0.11 0.34 0.18 -0.10 0.30 0.15 0.11 -0.32 -0.17 8 1 0.06 0.01 -0.33 0.04 0.01 -0.23 -0.06 -0.02 0.35 9 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 10 1 0.06 -0.01 -0.35 -0.04 0.01 0.22 0.05 -0.02 -0.33 11 1 -0.12 -0.35 0.19 0.10 0.28 -0.14 -0.11 -0.31 0.16 12 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 13 1 0.01 0.00 -0.03 -0.14 0.00 0.35 0.00 0.00 -0.01 14 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 15 1 0.10 -0.30 -0.16 0.10 -0.29 -0.15 0.10 -0.30 -0.16 16 1 -0.05 -0.01 0.30 -0.04 -0.01 0.23 -0.05 -0.01 0.33 37 38 39 A A A Frequencies -- 3316.8634 3319.4524 3372.4644 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0348 7.4691 IR Inten -- 26.5247 0.0285 6.2689 Raman Activ -- 0.3349 319.9354 0.0624 Depolar (P) -- 0.1426 0.1413 0.7484 Depolar (U) -- 0.2497 0.2476 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.04 2 1 0.03 -0.01 -0.21 0.04 -0.02 -0.27 0.06 -0.03 -0.35 3 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.28 -0.14 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 1 -0.22 0.00 0.56 -0.22 0.00 0.54 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.28 0.14 8 1 0.03 0.01 -0.21 0.04 0.02 -0.27 -0.06 -0.03 0.35 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 0.06 -0.03 -0.37 11 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.30 -0.14 12 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 13 1 -0.24 0.00 0.59 0.20 0.00 -0.50 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.10 0.30 0.14 16 1 0.04 0.01 -0.22 -0.04 -0.01 0.25 -0.06 -0.03 0.37 40 41 42 A A A Frequencies -- 3378.0927 3378.4631 3382.9805 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4888 7.4994 IR Inten -- 0.0427 0.0042 43.2433 Raman Activ -- 124.7396 93.3288 0.1222 Depolar (P) -- 0.6429 0.7497 0.6486 Depolar (U) -- 0.7826 0.8569 0.7868 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 2 1 0.06 -0.03 -0.35 -0.06 0.03 0.37 -0.06 0.03 0.37 3 1 0.10 0.29 -0.14 -0.09 -0.27 0.13 -0.09 -0.28 0.13 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.15 0.00 0.00 -0.01 -0.07 0.00 0.16 6 6 -0.01 0.02 0.04 -0.01 0.02 0.05 0.01 -0.02 -0.04 7 1 0.09 -0.27 -0.13 0.10 -0.30 -0.14 -0.09 0.28 0.13 8 1 0.05 0.03 -0.32 0.06 0.03 -0.39 -0.06 -0.03 0.37 9 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 10 1 -0.06 0.03 0.37 0.05 -0.02 -0.35 -0.05 0.03 0.35 11 1 -0.10 -0.30 0.15 0.09 0.26 -0.12 -0.09 -0.26 0.12 12 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.16 0.00 0.00 0.01 -0.06 0.00 0.15 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.09 0.28 0.14 -0.10 0.28 0.13 -0.09 0.26 0.13 16 1 -0.06 -0.03 0.34 -0.06 -0.03 0.38 -0.05 -0.03 0.35 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 393.13546 447.36485 730.13891 X 0.99990 0.00076 -0.01383 Y -0.00076 1.00000 0.00002 Z 0.01383 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19361 0.11863 Rotational constants (GHZ): 4.59063 4.03416 2.47178 1 imaginary frequencies ignored. Zero-point vibrational energy 400713.6 (Joules/Mol) 95.77284 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.85 603.17 607.15 715.11 (Kelvin) 759.86 827.14 1260.56 1261.23 1302.49 1308.82 1466.40 1564.17 1578.50 1593.36 1633.53 1636.40 1676.10 1758.25 1794.77 1823.26 1968.06 2002.04 2031.41 2034.97 2266.45 2310.69 2413.91 2416.40 2418.20 2491.99 4746.83 4747.54 4753.74 4756.70 4772.22 4775.95 4852.22 4860.32 4860.85 4867.35 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812473D-57 -57.090191 -131.455022 Total V=0 0.129331D+14 13.111703 30.190812 Vib (Bot) 0.216701D-69 -69.664139 -160.407609 Vib (Bot) 1 0.947989D+00 -0.023197 -0.053412 Vib (Bot) 2 0.451312D+00 -0.345523 -0.795597 Vib (Bot) 3 0.419091D+00 -0.377692 -0.869667 Vib (Bot) 4 0.415466D+00 -0.381465 -0.878355 Vib (Bot) 5 0.331541D+00 -0.479462 -1.104002 Vib (Bot) 6 0.303351D+00 -0.518055 -1.192865 Vib (Bot) 7 0.266415D+00 -0.574441 -1.322700 Vib (V=0) 0.344949D+01 0.537755 1.238226 Vib (V=0) 1 0.157177D+01 0.196388 0.452200 Vib (V=0) 2 0.117356D+01 0.069505 0.160041 Vib (V=0) 3 0.115241D+01 0.061607 0.141854 Vib (V=0) 4 0.115009D+01 0.060730 0.139837 Vib (V=0) 5 0.109993D+01 0.041366 0.095249 Vib (V=0) 6 0.108483D+01 0.035360 0.081420 Vib (V=0) 7 0.106655D+01 0.027981 0.064428 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128278D+06 5.108151 11.761953 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025077 -0.000034536 -0.000000979 2 1 -0.000000488 0.000012589 -0.000004423 3 1 0.000027958 0.000024479 -0.000025287 4 6 0.000009797 -0.000008260 0.000010049 5 1 -0.000000047 -0.000002518 -0.000003554 6 6 -0.000041383 0.000038654 0.000081346 7 1 -0.000040015 -0.000013513 -0.000034456 8 1 -0.000001110 -0.000002909 0.000011480 9 6 -0.000003712 -0.000019120 -0.000032908 10 1 0.000046996 0.000014326 -0.000022576 11 1 0.000017040 0.000024244 0.000022411 12 6 0.000002228 -0.000038699 -0.000027545 13 1 -0.000000652 -0.000007255 -0.000008624 14 6 -0.000009853 -0.000009204 0.000062927 15 1 -0.000005746 0.000001947 -0.000020689 16 1 -0.000026090 0.000019776 -0.000007171 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081346 RMS 0.000025465 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054303 RMS 0.000016820 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 --- -0.06267 0.00639 0.01015 0.01103 0.01490 Eigenvalues --- 0.01592 0.01921 0.02599 0.02705 0.03475 Eigenvalues --- 0.03678 0.04000 0.04525 0.04681 0.04976 Eigenvalues --- 0.06383 0.06672 0.07243 0.07689 0.08203 Eigenvalues --- 0.08590 0.08998 0.10294 0.12077 0.13739 Eigenvalues --- 0.14548 0.16353 0.17384 0.32083 0.35815 Eigenvalues --- 0.36100 0.36973 0.38736 0.38945 0.39195 Eigenvalues --- 0.39321 0.39390 0.39627 0.39774 0.45210 Eigenvalues --- 0.51528 0.54472 Eigenvectors required to have negative eigenvalues: R4 R10 D31 D40 D43 1 -0.50323 0.45669 -0.17685 0.17319 0.16663 A26 R17 R15 R3 D34 1 0.15036 0.14572 -0.14306 0.14291 0.14082 Angle between quadratic step and forces= 59.51 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00034335 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R2 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 R3 2.62536 0.00004 0.00000 -0.00003 -0.00003 2.62534 R4 3.81761 -0.00001 0.00000 0.00045 0.00045 3.81806 R5 4.52043 0.00000 0.00000 0.00027 0.00027 4.52070 R6 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R7 2.62514 0.00005 0.00000 0.00019 0.00019 2.62534 R8 2.03326 0.00002 0.00000 0.00007 0.00007 2.03333 R9 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R10 3.81800 0.00003 0.00000 0.00006 0.00006 3.81806 R11 4.52039 0.00001 0.00000 0.00031 0.00031 4.52070 R12 4.81109 0.00001 0.00000 -0.00048 -0.00048 4.81061 R13 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R14 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R15 2.62533 -0.00004 0.00000 0.00001 0.00001 2.62534 R16 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R17 2.62549 -0.00004 0.00000 -0.00015 -0.00015 2.62534 R18 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R19 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 A1 1.98657 -0.00001 0.00000 -0.00006 -0.00006 1.98651 A2 2.07476 0.00000 0.00000 -0.00002 -0.00002 2.07474 A3 1.68328 0.00001 0.00000 -0.00012 -0.00012 1.68316 A4 2.14102 0.00000 0.00000 -0.00011 -0.00011 2.14092 A5 2.07665 0.00003 0.00000 0.00043 0.00043 2.07707 A6 1.75566 -0.00002 0.00000 -0.00038 -0.00038 1.75528 A7 1.49297 0.00000 0.00000 0.00000 0.00000 1.49297 A8 1.77778 -0.00002 0.00000 -0.00016 -0.00016 1.77762 A9 1.57992 -0.00002 0.00000 -0.00038 -0.00038 1.57954 A10 2.06286 -0.00001 0.00000 -0.00003 -0.00003 2.06283 A11 2.10311 0.00000 0.00000 0.00003 0.00003 2.10314 A12 2.06289 0.00000 0.00000 -0.00006 -0.00006 2.06283 A13 2.07694 0.00002 0.00000 0.00013 0.00013 2.07707 A14 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A15 1.77771 -0.00003 0.00000 -0.00008 -0.00008 1.77762 A16 1.57962 -0.00003 0.00000 -0.00008 -0.00008 1.57954 A17 1.98647 0.00000 0.00000 0.00004 0.00004 1.98651 A18 1.75576 -0.00002 0.00000 -0.00048 -0.00048 1.75528 A19 1.68291 0.00001 0.00000 0.00025 0.00025 1.68316 A20 2.14072 0.00001 0.00000 0.00020 0.00020 2.14092 A21 1.75551 -0.00001 0.00000 -0.00022 -0.00022 1.75528 A22 1.77735 0.00002 0.00000 0.00028 0.00028 1.77762 A23 1.98617 0.00003 0.00000 0.00034 0.00034 1.98651 A24 2.07516 -0.00003 0.00000 -0.00041 -0.00041 2.07474 A25 2.07713 -0.00001 0.00000 -0.00005 -0.00005 2.07707 A26 1.27463 0.00000 0.00000 -0.00012 -0.00012 1.27451 A27 2.06272 0.00000 0.00000 0.00010 0.00010 2.06283 A28 2.10331 0.00000 0.00000 -0.00017 -0.00017 2.10314 A29 2.06273 0.00000 0.00000 0.00010 0.00010 2.06283 A30 1.77766 0.00002 0.00000 -0.00003 -0.00003 1.77762 A31 1.75510 0.00001 0.00000 0.00019 0.00019 1.75528 A32 2.07701 -0.00001 0.00000 0.00006 0.00006 2.07707 A33 2.07494 -0.00003 0.00000 -0.00020 -0.00020 2.07474 A34 1.98643 0.00002 0.00000 0.00009 0.00009 1.98651 D1 -2.87035 -0.00002 0.00000 -0.00068 -0.00068 -2.87103 D2 0.62549 -0.00001 0.00000 -0.00046 -0.00046 0.62503 D3 -0.31552 0.00001 0.00000 -0.00005 -0.00005 -0.31556 D4 -3.10286 0.00002 0.00000 0.00017 0.00017 -3.10268 D5 1.59268 -0.00001 0.00000 -0.00043 -0.00043 1.59224 D6 -1.19466 0.00000 0.00000 -0.00021 -0.00021 -1.19487 D7 1.17135 0.00000 0.00000 -0.00027 -0.00027 1.17108 D8 -1.61599 0.00001 0.00000 -0.00005 -0.00005 -1.61604 D9 -1.15889 0.00000 0.00000 0.00050 0.00050 -1.15839 D10 0.98602 0.00000 0.00000 0.00062 0.00062 0.98664 D11 3.10386 0.00002 0.00000 0.00067 0.00067 3.10453 D12 -1.03441 0.00002 0.00000 0.00079 0.00079 -1.03362 D13 0.95910 0.00000 0.00000 0.00040 0.00040 0.95950 D14 3.10401 0.00000 0.00000 0.00053 0.00053 3.10453 D15 3.10334 -0.00004 0.00000 -0.00066 -0.00066 3.10268 D16 -0.62471 -0.00001 0.00000 -0.00032 -0.00032 -0.62503 D17 1.19495 -0.00001 0.00000 -0.00008 -0.00008 1.19487 D18 1.61617 -0.00002 0.00000 -0.00013 -0.00013 1.61604 D19 0.31601 -0.00003 0.00000 -0.00044 -0.00044 0.31556 D20 2.87114 0.00001 0.00000 -0.00011 -0.00011 2.87103 D21 -1.59238 0.00001 0.00000 0.00014 0.00014 -1.59224 D22 -1.17116 0.00000 0.00000 0.00008 0.00008 -1.17108 D23 -3.10482 0.00001 0.00000 0.00029 0.00029 -3.10453 D24 -0.95975 0.00001 0.00000 0.00025 0.00025 -0.95950 D25 1.03326 0.00001 0.00000 0.00035 0.00035 1.03362 D26 -3.10485 0.00000 0.00000 0.00031 0.00031 -3.10453 D27 -0.98699 0.00001 0.00000 0.00035 0.00035 -0.98664 D28 1.15809 0.00000 0.00000 0.00031 0.00031 1.15839 D29 0.80622 0.00002 0.00000 0.00009 0.00009 0.80631 D30 -1.45449 0.00002 0.00000 0.00019 0.00019 -1.45430 D31 2.24406 0.00003 0.00000 0.00040 0.00040 2.24446 D32 -1.59204 0.00000 0.00000 -0.00020 -0.00020 -1.59224 D33 1.19496 0.00000 0.00000 -0.00009 -0.00009 1.19487 D34 2.87145 0.00000 0.00000 -0.00041 -0.00041 2.87103 D35 -0.62473 0.00000 0.00000 -0.00030 -0.00030 -0.62503 D36 0.31587 -0.00001 0.00000 -0.00031 -0.00031 0.31556 D37 3.10288 0.00000 0.00000 -0.00020 -0.00020 3.10268 D38 -1.19480 0.00000 0.00000 -0.00008 -0.00008 -1.19487 D39 -3.10237 -0.00002 0.00000 -0.00031 -0.00031 -3.10268 D40 0.62527 0.00001 0.00000 -0.00024 -0.00024 0.62503 D41 1.59221 0.00000 0.00000 0.00003 0.00003 1.59224 D42 -0.31537 -0.00002 0.00000 -0.00020 -0.00020 -0.31556 D43 -2.87090 0.00002 0.00000 -0.00013 -0.00013 -2.87103 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001072 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-1.149629D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0202 -DE/DX = 0.0 ! ! R5 R(1,16) 2.3921 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3892 -DE/DX = 0.0001 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,9) 2.0204 -DE/DX = 0.0 ! ! R11 R(6,10) 2.3921 -DE/DX = 0.0 ! ! R12 R(7,10) 2.5459 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R14 R(9,11) 1.076 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.822 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8751 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4448 -DE/DX = 0.0 ! ! A4 A(2,1,16) 122.6715 -DE/DX = 0.0 ! ! A5 A(3,1,4) 118.983 -DE/DX = 0.0 ! ! A6 A(3,1,14) 100.592 -DE/DX = 0.0 ! ! A7 A(3,1,16) 85.5409 -DE/DX = 0.0 ! ! A8 A(4,1,14) 101.8595 -DE/DX = 0.0 ! ! A9 A(4,1,16) 90.5228 -DE/DX = 0.0 ! ! A10 A(1,4,5) 118.1932 -DE/DX = 0.0 ! ! A11 A(1,4,6) 120.4994 -DE/DX = 0.0 ! ! A12 A(5,4,6) 118.195 -DE/DX = 0.0 ! ! A13 A(4,6,7) 119.0001 -DE/DX = 0.0 ! ! A14 A(4,6,8) 118.8739 -DE/DX = 0.0 ! ! A15 A(4,6,9) 101.855 -DE/DX = 0.0 ! ! A16 A(4,6,10) 90.5053 -DE/DX = 0.0 ! ! A17 A(7,6,8) 113.8164 -DE/DX = 0.0 ! ! A18 A(7,6,9) 100.5977 -DE/DX = 0.0 ! ! A19 A(8,6,9) 96.4239 -DE/DX = 0.0 ! ! A20 A(8,6,10) 122.6542 -DE/DX = 0.0 ! ! A21 A(6,9,11) 100.5831 -DE/DX = 0.0 ! ! A22 A(6,9,12) 101.8344 -DE/DX = 0.0 ! ! A23 A(10,9,11) 113.799 -DE/DX = 0.0 ! ! A24 A(10,9,12) 118.8977 -DE/DX = 0.0 ! ! A25 A(11,9,12) 119.0106 -DE/DX = 0.0 ! ! A26 A(7,10,9) 73.0309 -DE/DX = 0.0 ! ! A27 A(9,12,13) 118.1854 -DE/DX = 0.0 ! ! A28 A(9,12,14) 120.5109 -DE/DX = 0.0 ! ! A29 A(13,12,14) 118.1859 -DE/DX = 0.0 ! ! A30 A(1,14,12) 101.8521 -DE/DX = 0.0 ! ! A31 A(1,14,15) 100.5595 -DE/DX = 0.0 ! ! A32 A(12,14,15) 119.0042 -DE/DX = 0.0 ! ! A33 A(12,14,16) 118.8855 -DE/DX = 0.0 ! ! A34 A(15,14,16) 113.8138 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.4592 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8382 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0779 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7805 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2537 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.449 -DE/DX = 0.0 ! ! D7 D(16,1,4,5) 67.1135 -DE/DX = 0.0 ! ! D8 D(16,1,4,6) -92.5891 -DE/DX = 0.0 ! ! D9 D(2,1,14,12) -66.3996 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) 56.4947 -DE/DX = 0.0 ! ! D11 D(3,1,14,12) 177.8383 -DE/DX = 0.0 ! ! D12 D(3,1,14,15) -59.2673 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.9522 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 177.8466 -DE/DX = 0.0 ! ! D15 D(1,4,6,7) 177.8082 -DE/DX = 0.0 ! ! D16 D(1,4,6,8) -35.7934 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) 68.4656 -DE/DX = 0.0 ! ! D18 D(1,4,6,10) 92.5998 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 18.106 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 164.5043 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2367 -DE/DX = 0.0 ! ! D22 D(5,4,6,10) -67.1025 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -177.8932 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -54.9895 -DE/DX = 0.0 ! ! D25 D(7,6,9,11) 59.2017 -DE/DX = 0.0 ! ! D26 D(7,6,9,12) -177.8946 -DE/DX = 0.0 ! ! D27 D(8,6,9,11) -56.5503 -DE/DX = 0.0 ! ! D28 D(8,6,9,12) 66.3534 -DE/DX = 0.0 ! ! D29 D(9,7,10,6) 46.193 -DE/DX = 0.0 ! ! D30 D(11,9,10,7) -83.3363 -DE/DX = 0.0 ! ! D31 D(12,9,10,7) 128.575 -DE/DX = 0.0 ! ! D32 D(6,9,12,13) -91.2174 -DE/DX = 0.0 ! ! D33 D(6,9,12,14) 68.4664 -DE/DX = 0.0 ! ! D34 D(10,9,12,13) 164.5219 -DE/DX = 0.0 ! ! D35 D(10,9,12,14) -35.7942 -DE/DX = 0.0 ! ! D36 D(11,9,12,13) 18.0982 -DE/DX = 0.0 ! ! D37 D(11,9,12,14) 177.7821 -DE/DX = 0.0 ! ! D38 D(9,12,14,1) -68.4569 -DE/DX = 0.0 ! ! D39 D(9,12,14,15) -177.7529 -DE/DX = 0.0 ! ! D40 D(9,12,14,16) 35.8255 -DE/DX = 0.0 ! ! D41 D(13,12,14,1) 91.2269 -DE/DX = 0.0 ! ! D42 D(13,12,14,15) -18.0691 -DE/DX = 0.0 ! ! D43 D(13,12,14,16) -164.4907 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H10|SDS111|11-Mar-2014 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,0.3143159734,0.6795675662,2.6314462361|H,0.32 43946703,1.7411552252,2.7954152016|H,1.2800951559,0.2154755827,2.72961 81287|C,-0.8187231482,-0.0429886177,2.9839218512|H,-0.7364064968,-1.11 31023789,3.0582312994|C,-2.0839314038,0.5086212699,2.8265823206|H,-2.9 463663643,-0.0853170724,3.0738176525|H,-2.216781419,1.5601672831,3.001 4926638|C,-2.2536520411,0.5908511895,0.8150045463|H,-2.2636576247,-0.4 708604869,0.6516349822|H,-3.2197430104,1.0543698454,0.7169764318|C,-1. 1207112051,1.3136578602,0.462797286|H,-1.2032637893,2.3838058831,0.389 0301245|C,0.1448546551,0.7623879141,0.620078024|H,1.0071920248,1.35695 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5,0.00004138,-0.00003865,-0.00008135,0.00004001,0.00001351,0.00003446, 0.00000111,0.00000291,-0.00001148,0.00000371,0.00001912,0.00003291,-0. 00004700,-0.00001433,0.00002258,-0.00001704,-0.00002424,-0.00002241,-0 .00000223,0.00003870,0.00002754,0.00000065,0.00000726,0.00000862,0.000 00985,0.00000920,-0.00006293,0.00000575,-0.00000195,0.00002069,0.00002 609,-0.00001978,0.00000717|||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 13:13:40 2014.