Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4572. 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 22-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair631g_opt.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- chair 631g ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97769 -1.20589 0.25675 C -1.4127 0.00045 -0.27764 H -1.3019 -2.12534 -0.19849 H -0.82332 -1.27771 1.31741 C -0.97696 1.20648 0.25675 H -1.80465 0.00061 -1.27955 H -1.29982 2.12627 -0.19874 H -0.82213 1.27842 1.31733 C 0.97689 -1.20648 -0.25679 C 1.41265 -0.00046 0.27771 H 1.30041 -2.12617 0.19845 H 0.82267 -1.27812 -1.31748 C 0.97776 1.20581 -0.25678 H 1.80436 -0.00056 1.27971 H 1.30139 2.12533 0.19872 H 0.82324 1.27777 -1.3174 Add virtual bond connecting atoms C9 and C1 Dist= 3.82D+00. Add virtual bond connecting atoms C13 and C5 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0742 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0209 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(5,13) 2.0211 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0742 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0063 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8713 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 101.8498 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8236 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 100.5834 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 96.4244 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 120.507 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 118.192 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.1885 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 119.0227 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 118.8899 calculate D2E/DX2 analytically ! ! A12 A(2,5,13) 101.849 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8251 calculate D2E/DX2 analytically ! ! A14 A(7,5,13) 100.5407 calculate D2E/DX2 analytically ! ! A15 A(8,5,13) 96.4009 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 101.8498 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 100.5757 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 96.4348 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 119.0077 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8686 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 113.8233 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 120.5024 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 118.1929 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 118.1902 calculate D2E/DX2 analytically ! ! A25 A(5,13,10) 101.8469 calculate D2E/DX2 analytically ! ! A26 A(5,13,15) 100.5473 calculate D2E/DX2 analytically ! ! A27 A(5,13,16) 96.4146 calculate D2E/DX2 analytically ! ! A28 A(10,13,15) 119.0139 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 118.886 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8281 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -177.7829 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -18.0819 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 35.7968 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -164.5022 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -68.4586 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 91.2424 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 54.9729 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 177.8762 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -66.3665 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 177.8775 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -59.2192 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 56.5381 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -66.366 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 56.5372 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) 172.2945 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) 177.7355 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,8) -35.7766 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,13) 68.4569 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,7) 18.0338 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,8) 164.5217 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,13) -91.2448 calculate D2E/DX2 analytically ! ! D22 D(2,5,13,10) -54.9722 calculate D2E/DX2 analytically ! ! D23 D(2,5,13,15) -177.8706 calculate D2E/DX2 analytically ! ! D24 D(2,5,13,16) 66.3785 calculate D2E/DX2 analytically ! ! D25 D(7,5,13,10) -177.8784 calculate D2E/DX2 analytically ! ! D26 D(7,5,13,15) 59.2232 calculate D2E/DX2 analytically ! ! D27 D(7,5,13,16) -56.5277 calculate D2E/DX2 analytically ! ! D28 D(8,5,13,10) 66.3788 calculate D2E/DX2 analytically ! ! D29 D(8,5,13,15) -56.5196 calculate D2E/DX2 analytically ! ! D30 D(8,5,13,16) -172.2705 calculate D2E/DX2 analytically ! ! D31 D(1,9,10,13) -68.4685 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,14) 91.2263 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) -177.7841 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) -18.0893 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) 35.7984 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) -164.5068 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,5) 68.4657 calculate D2E/DX2 analytically ! ! D38 D(9,10,13,15) 177.7474 calculate D2E/DX2 analytically ! ! D39 D(9,10,13,16) -35.7814 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,5) -91.2297 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) 18.052 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) 164.5232 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977690 -1.205893 0.256755 2 6 0 -1.412697 0.000450 -0.277640 3 1 0 -1.301902 -2.125338 -0.198488 4 1 0 -0.823317 -1.277707 1.317412 5 6 0 -0.976958 1.206480 0.256752 6 1 0 -1.804652 0.000610 -1.279550 7 1 0 -1.299821 2.126274 -0.198743 8 1 0 -0.822130 1.278424 1.317326 9 6 0 0.976894 -1.206477 -0.256785 10 6 0 1.412648 -0.000458 0.277707 11 1 0 1.300407 -2.126169 0.198448 12 1 0 0.822669 -1.278115 -1.317476 13 6 0 0.977764 1.205811 -0.256782 14 1 0 1.804361 -0.000563 1.279710 15 1 0 1.301386 2.125335 0.198724 16 1 0 0.823236 1.277772 -1.317397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389270 0.000000 3 H 1.075983 2.130144 0.000000 4 H 1.074235 2.127262 1.801519 0.000000 5 C 2.412373 1.389227 3.378438 2.705512 0.000000 6 H 2.121261 1.075850 2.437438 3.056358 2.121185 7 H 3.378547 2.130280 4.251612 3.756710 1.075982 8 H 2.705705 2.127417 3.756789 2.556131 1.074227 9 C 2.020921 2.677173 2.457766 2.392473 3.147002 10 C 2.677168 2.879407 3.480037 2.777029 2.677192 11 H 2.457648 3.479957 2.632408 2.546011 4.036873 12 H 2.392637 2.777202 2.546316 3.106752 3.448198 13 C 3.147036 2.677244 4.036933 3.448165 2.021053 14 H 3.199854 3.574186 4.043341 2.921851 3.199864 15 H 4.036661 3.479700 5.000311 4.164916 2.457339 16 H 3.448170 2.777057 4.165252 4.022913 2.392431 6 7 8 9 10 6 H 0.000000 7 H 2.437508 0.000000 8 H 3.056456 1.801528 0.000000 9 C 3.200016 4.036587 3.448050 0.000000 10 C 3.574362 3.479581 2.776793 1.389261 0.000000 11 H 4.043397 5.000222 4.165130 1.075979 2.130148 12 H 2.922224 4.164900 4.022864 1.074236 2.127226 13 C 3.200063 2.457237 2.392218 2.412289 1.389204 14 H 4.424340 4.042920 2.921588 2.121261 1.075848 15 H 4.043170 2.631399 2.545162 3.378425 2.130167 16 H 2.922049 2.545332 3.106283 2.705550 2.127353 11 12 13 14 15 11 H 0.000000 12 H 1.801515 0.000000 13 C 3.378377 2.705368 0.000000 14 H 2.437479 3.056343 2.121181 0.000000 15 H 4.251504 3.756528 1.075984 2.437407 0.000000 16 H 3.756633 2.555887 1.074226 3.056421 1.801559 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 -0.977690 -1.205893 0.256755 2 6 0 -1.412697 0.000450 -0.277640 3 1 0 -1.301902 -2.125338 -0.198488 4 1 0 -0.823317 -1.277707 1.317412 5 6 0 -0.976958 1.206480 0.256752 6 1 0 -1.804652 0.000610 -1.279550 7 1 0 -1.299821 2.126274 -0.198743 8 1 0 -0.822130 1.278424 1.317326 9 6 0 0.976894 -1.206478 -0.256785 10 6 0 1.412648 -0.000458 0.277707 11 1 0 1.300407 -2.126170 0.198448 12 1 0 0.822669 -1.278115 -1.317476 13 6 0 0.977764 1.205811 -0.256782 14 1 0 1.804361 -0.000563 1.279710 15 1 0 1.301387 2.125335 0.198724 16 1 0 0.823236 1.277772 -1.317397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907366 4.0323978 2.4711688 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7468753691 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554466201 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-01 1.51D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.66D-02 4.53D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.05D-04 3.08D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-07 8.06D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-10 1.95D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.64D-14 6.08D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 247 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18064 -10.18063 -10.18062 -10.18062 -10.16429 Alpha occ. eigenvalues -- -10.16429 -0.80944 -0.75414 -0.69863 -0.63360 Alpha occ. eigenvalues -- -0.55680 -0.54559 -0.47459 -0.45428 -0.43561 Alpha occ. eigenvalues -- -0.40539 -0.37428 -0.36271 -0.35923 -0.35149 Alpha occ. eigenvalues -- -0.33796 -0.25134 -0.19870 Alpha virt. eigenvalues -- 0.00320 0.05026 0.11106 0.11487 0.13349 Alpha virt. eigenvalues -- 0.14409 0.15287 0.15850 0.19326 0.19532 Alpha virt. eigenvalues -- 0.20366 0.20557 0.22948 0.31508 0.32010 Alpha virt. eigenvalues -- 0.36216 0.36530 0.50413 0.50719 0.51346 Alpha virt. eigenvalues -- 0.52540 0.57457 0.57525 0.60766 0.63217 Alpha virt. eigenvalues -- 0.63416 0.65709 0.67286 0.73319 0.75324 Alpha virt. eigenvalues -- 0.80031 0.81751 0.82569 0.85342 0.87113 Alpha virt. eigenvalues -- 0.87620 0.88489 0.91302 0.95032 0.95387 Alpha virt. eigenvalues -- 0.96039 0.97172 0.99105 1.07675 1.17168 Alpha virt. eigenvalues -- 1.18932 1.22732 1.23567 1.38002 1.39790 Alpha virt. eigenvalues -- 1.41893 1.54300 1.56229 1.56334 1.73330 Alpha virt. eigenvalues -- 1.74424 1.74797 1.79703 1.81788 1.90156 Alpha virt. eigenvalues -- 1.99409 2.02596 2.04818 2.07401 2.08745 Alpha virt. eigenvalues -- 2.10244 2.24467 2.27064 2.27317 2.27743 Alpha virt. eigenvalues -- 2.30208 2.30992 2.33062 2.50899 2.54272 Alpha virt. eigenvalues -- 2.60287 2.60508 2.77895 2.81354 2.86811 Alpha virt. eigenvalues -- 2.89763 4.17400 4.27051 4.28235 4.41835 Alpha virt. eigenvalues -- 4.42261 4.51019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088228 0.566625 0.362208 0.377031 -0.046230 -0.054916 2 C 0.566625 4.786057 -0.028270 -0.033461 0.566759 0.379937 3 H 0.362208 -0.028270 0.574611 -0.042437 0.005824 -0.007556 4 H 0.377031 -0.033461 -0.042437 0.571789 -0.009276 0.005999 5 C -0.046230 0.566759 0.005824 -0.009276 5.088295 -0.054911 6 H -0.054916 0.379937 -0.007556 0.005999 -0.054911 0.617832 7 H 0.005823 -0.028265 -0.000231 -0.000096 0.362207 -0.007557 8 H -0.009275 -0.033443 -0.000096 0.005321 0.377038 0.005997 9 C 0.137376 -0.038267 -0.008695 -0.020614 -0.023392 -0.001122 10 C -0.038270 -0.052359 0.001934 -0.006971 -0.038283 -0.000373 11 H -0.008702 0.001934 -0.000769 -0.002024 0.000595 -0.000045 12 H -0.020604 -0.006966 -0.002022 0.002256 -0.000204 0.001549 13 C -0.023389 -0.038274 0.000595 -0.000204 0.137203 -0.001122 14 H -0.001123 -0.000373 -0.000045 0.001550 -0.001123 0.000027 15 H 0.000595 0.001935 -0.000002 -0.000044 -0.008698 -0.000045 16 H -0.000204 -0.006970 -0.000044 0.000080 -0.020604 0.001549 7 8 9 10 11 12 1 C 0.005823 -0.009275 0.137376 -0.038270 -0.008702 -0.020604 2 C -0.028265 -0.033443 -0.038267 -0.052359 0.001934 -0.006966 3 H -0.000231 -0.000096 -0.008695 0.001934 -0.000769 -0.002022 4 H -0.000096 0.005321 -0.020614 -0.006971 -0.002024 0.002256 5 C 0.362207 0.377038 -0.023392 -0.038283 0.000595 -0.000204 6 H -0.007557 0.005997 -0.001122 -0.000373 -0.000045 0.001549 7 H 0.574610 -0.042448 0.000595 0.001935 -0.000002 -0.000044 8 H -0.042448 0.571763 -0.000205 -0.006974 -0.000044 0.000080 9 C 0.000595 -0.000205 5.088229 0.566633 0.362208 0.377029 10 C 0.001935 -0.006974 0.566633 4.786085 -0.028272 -0.033462 11 H -0.000002 -0.000044 0.362208 -0.028272 0.574620 -0.042437 12 H -0.000044 0.000080 0.377029 -0.033462 -0.042437 0.571785 13 C -0.008696 -0.020613 -0.046238 0.566758 0.005825 -0.009280 14 H -0.000045 0.001551 -0.054916 0.379940 -0.007555 0.005999 15 H -0.000771 -0.002028 0.005825 -0.028272 -0.000231 -0.000096 16 H -0.002027 0.002258 -0.009278 -0.033445 -0.000096 0.005323 13 14 15 16 1 C -0.023389 -0.001123 0.000595 -0.000204 2 C -0.038274 -0.000373 0.001935 -0.006970 3 H 0.000595 -0.000045 -0.000002 -0.000044 4 H -0.000204 0.001550 -0.000044 0.000080 5 C 0.137203 -0.001123 -0.008698 -0.020604 6 H -0.001122 0.000027 -0.000045 0.001549 7 H -0.008696 -0.000045 -0.000771 -0.002027 8 H -0.020613 0.001551 -0.002028 0.002258 9 C -0.046238 -0.054916 0.005825 -0.009278 10 C 0.566758 0.379940 -0.028272 -0.033445 11 H 0.005825 -0.007555 -0.000231 -0.000096 12 H -0.009280 0.005999 -0.000096 0.005323 13 C 5.088303 -0.054913 0.362206 0.377036 14 H -0.054913 0.617832 -0.007557 0.005998 15 H 0.362206 -0.007557 0.574624 -0.042442 16 H 0.377036 0.005998 -0.042442 0.571752 Mulliken charges: 1 1 C -0.335174 2 C -0.036598 3 H 0.144996 4 H 0.151101 5 C -0.335201 6 H 0.114755 7 H 0.145012 8 H 0.151118 9 C -0.335167 10 C -0.036603 11 H 0.144996 12 H 0.151094 13 C -0.335199 14 H 0.114752 15 H 0.145003 16 H 0.151115 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039076 2 C 0.078157 5 C -0.039071 9 C -0.039077 10 C 0.078149 13 C -0.039081 APT charges: 1 1 C -0.870147 2 C -0.409642 3 H 0.496952 4 H 0.367116 5 C -0.869889 6 H 0.421674 7 H 0.496816 8 H 0.367108 9 C -0.870173 10 C -0.409520 11 H 0.496922 12 H 0.367138 13 C -0.869931 14 H 0.421627 15 H 0.496813 16 H 0.367137 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006078 2 C 0.012032 5 C -0.005965 9 C -0.006114 10 C 0.012107 13 C -0.005982 Electronic spatial extent (au): = 567.6630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1999 YY= -35.4642 ZZ= -36.1373 XY= 0.0026 XZ= 1.7074 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2662 YY= 2.4696 ZZ= 1.7965 XY= 0.0026 XZ= 1.7074 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.0047 ZZZ= -0.0001 XYY= -0.0001 XXY= -0.0060 XXZ= -0.0016 XZZ= 0.0010 YZZ= 0.0013 YYZ= 0.0002 XYZ= 0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.8256 YYYY= -312.4197 ZZZZ= -90.7520 XXXY= 0.0170 XXXZ= 10.3721 YYYX= 0.0048 YYYZ= -0.0036 ZZZX= 1.5192 ZZZY= -0.0007 XXYY= -110.9500 XXZZ= -72.9922 YYZZ= -69.1437 XXYZ= -0.0009 YYXZ= 3.5286 ZZXY= 0.0007 N-N= 2.317468753691D+02 E-N=-1.005888998690D+03 KE= 2.325126093876D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.965 0.000 121.002 11.595 -0.004 77.540 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 0.005865147 -0.002145245 -0.004174440 2 6 -0.008994787 0.000037090 0.004139006 3 1 -0.003729437 -0.008025511 -0.002749688 4 1 0.000700428 -0.001050506 0.009244422 5 6 0.005853956 0.002143073 -0.004184263 6 1 -0.002583598 -0.000001046 -0.009832274 7 1 -0.003761099 0.008014846 -0.002744304 8 1 0.000680281 0.001035129 0.009247421 9 6 -0.005860402 -0.002156594 0.004174999 10 6 0.008993051 0.000008345 -0.004137887 11 1 0.003727522 -0.008030348 0.002749802 12 1 -0.000707948 -0.001050530 -0.009244271 13 6 -0.005830985 0.002162477 0.004188181 14 1 0.002585732 -0.000002305 0.009832434 15 1 0.003751650 0.008020519 0.002738901 16 1 -0.000689511 0.001040607 -0.009248040 ------------------------------------------------------------------- Cartesian Forces: Max 0.009832434 RMS 0.005244198 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012665548 RMS 0.004218953 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03856 0.00489 0.00821 0.00998 0.01195 Eigenvalues --- 0.01536 0.02509 0.02618 0.03855 0.03975 Eigenvalues --- 0.04158 0.04303 0.05332 0.05410 0.05420 Eigenvalues --- 0.05606 0.05684 0.05845 0.06155 0.06826 Eigenvalues --- 0.06982 0.07274 0.08285 0.10891 0.11936 Eigenvalues --- 0.13774 0.14639 0.15276 0.37527 0.37939 Eigenvalues --- 0.38062 0.38171 0.38198 0.38311 0.38317 Eigenvalues --- 0.38603 0.38674 0.38736 0.38943 0.45595 Eigenvalues --- 0.49280 0.51994 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D38 D33 1 -0.56486 0.56450 -0.11323 -0.11319 -0.11317 D1 D41 D19 D34 D2 1 -0.11310 -0.11031 -0.11030 -0.11027 -0.11024 RFO step: Lambda0=2.292994911D-08 Lambda=-4.49446159D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01621134 RMS(Int)= 0.00045940 Iteration 2 RMS(Cart)= 0.00033541 RMS(Int)= 0.00027719 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027719 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62534 0.01266 0.00000 0.02835 0.02835 2.65369 R2 2.03331 0.00915 0.00000 0.02416 0.02416 2.05747 R3 2.03001 0.00929 0.00000 0.02478 0.02478 2.05479 R4 3.81899 0.00271 0.00000 -0.04542 -0.04542 3.77357 R5 2.62526 0.01263 0.00000 0.02843 0.02843 2.65369 R6 2.03306 0.01011 0.00000 0.02609 0.02609 2.05915 R7 2.03331 0.00915 0.00000 0.02416 0.02416 2.05747 R8 2.03000 0.00929 0.00000 0.02479 0.02479 2.05479 R9 3.81924 0.00278 0.00000 -0.04571 -0.04571 3.77353 R10 2.62532 0.01267 0.00000 0.02837 0.02837 2.65369 R11 2.03331 0.00915 0.00000 0.02417 0.02417 2.05747 R12 2.03001 0.00929 0.00000 0.02478 0.02478 2.05479 R13 2.62522 0.01265 0.00000 0.02847 0.02847 2.65369 R14 2.03306 0.01011 0.00000 0.02609 0.02609 2.05915 R15 2.03332 0.00915 0.00000 0.02416 0.02416 2.05747 R16 2.02999 0.00929 0.00000 0.02480 0.02480 2.05479 A1 2.07705 0.00006 0.00000 -0.00681 -0.00750 2.06955 A2 2.07469 -0.00032 0.00000 -0.01056 -0.01109 2.06361 A3 1.77761 0.00059 0.00000 0.02111 0.02110 1.79872 A4 1.98660 -0.00042 0.00000 -0.01488 -0.01541 1.97118 A5 1.75551 0.00084 0.00000 0.02404 0.02402 1.77953 A6 1.68292 -0.00025 0.00000 0.01189 0.01201 1.69494 A7 2.10324 0.00018 0.00000 -0.00442 -0.00506 2.09818 A8 2.06284 -0.00025 0.00000 -0.00636 -0.00673 2.05611 A9 2.06278 -0.00025 0.00000 -0.00631 -0.00668 2.05610 A10 2.07734 0.00004 0.00000 -0.00708 -0.00779 2.06955 A11 2.07502 -0.00033 0.00000 -0.01084 -0.01138 2.06364 A12 1.77760 0.00057 0.00000 0.02114 0.02114 1.79874 A13 1.98662 -0.00041 0.00000 -0.01488 -0.01544 1.97118 A14 1.75477 0.00088 0.00000 0.02473 0.02471 1.77948 A15 1.68251 -0.00024 0.00000 0.01228 0.01241 1.69493 A16 1.77761 0.00058 0.00000 0.02111 0.02110 1.79871 A17 1.75538 0.00085 0.00000 0.02415 0.02413 1.77951 A18 1.68311 -0.00026 0.00000 0.01171 0.01184 1.69494 A19 2.07708 0.00006 0.00000 -0.00683 -0.00752 2.06956 A20 2.07465 -0.00031 0.00000 -0.01051 -0.01103 2.06361 A21 1.98659 -0.00042 0.00000 -0.01488 -0.01541 1.97118 A22 2.10316 0.00018 0.00000 -0.00435 -0.00499 2.09817 A23 2.06286 -0.00025 0.00000 -0.00638 -0.00675 2.05610 A24 2.06281 -0.00025 0.00000 -0.00633 -0.00671 2.05610 A25 1.77756 0.00057 0.00000 0.02118 0.02117 1.79873 A26 1.75488 0.00087 0.00000 0.02462 0.02460 1.77948 A27 1.68275 -0.00025 0.00000 0.01207 0.01220 1.69496 A28 2.07718 0.00005 0.00000 -0.00694 -0.00765 2.06954 A29 2.07495 -0.00032 0.00000 -0.01079 -0.01133 2.06363 A30 1.98668 -0.00042 0.00000 -0.01493 -0.01549 1.97119 D1 -3.10290 -0.00023 0.00000 -0.00094 -0.00080 -3.10370 D2 -0.31559 -0.00129 0.00000 -0.05591 -0.05570 -0.37129 D3 0.62477 0.00115 0.00000 0.06303 0.06278 0.68756 D4 -2.87111 0.00009 0.00000 0.00806 0.00788 -2.86322 D5 -1.19483 0.00121 0.00000 0.03944 0.03940 -1.15543 D6 1.59248 0.00015 0.00000 -0.01553 -0.01550 1.57698 D7 0.95946 -0.00066 0.00000 -0.01221 -0.01247 0.94699 D8 3.10452 -0.00008 0.00000 -0.00309 -0.00311 3.10141 D9 -1.15831 -0.00040 0.00000 -0.01029 -0.01045 -1.16876 D10 3.10455 -0.00008 0.00000 -0.00310 -0.00313 3.10142 D11 -1.03357 0.00050 0.00000 0.00602 0.00623 -1.02735 D12 0.98678 0.00018 0.00000 -0.00119 -0.00111 0.98566 D13 -1.15831 -0.00040 0.00000 -0.01029 -0.01045 -1.16876 D14 0.98676 0.00018 0.00000 -0.00117 -0.00109 0.98567 D15 3.00711 -0.00014 0.00000 -0.00838 -0.00843 2.99868 D16 3.10207 0.00025 0.00000 0.00169 0.00155 3.10362 D17 -0.62442 -0.00117 0.00000 -0.06343 -0.06318 -0.68759 D18 1.19480 -0.00122 0.00000 -0.03943 -0.03940 1.15540 D19 0.31475 0.00131 0.00000 0.05667 0.05646 0.37121 D20 2.87145 -0.00011 0.00000 -0.00845 -0.00827 2.86318 D21 -1.59252 -0.00016 0.00000 0.01555 0.01551 -1.57701 D22 -0.95945 0.00066 0.00000 0.01225 0.01252 -0.94693 D23 -3.10443 0.00008 0.00000 0.00308 0.00310 -3.10133 D24 1.15852 0.00039 0.00000 0.01017 0.01033 1.16885 D25 -3.10456 0.00009 0.00000 0.00320 0.00323 -3.10133 D26 1.03364 -0.00050 0.00000 -0.00598 -0.00619 1.02745 D27 -0.98659 -0.00018 0.00000 0.00112 0.00104 -0.98556 D28 1.15853 0.00039 0.00000 0.01017 0.01033 1.16885 D29 -0.98645 -0.00019 0.00000 0.00099 0.00091 -0.98555 D30 -3.00669 0.00012 0.00000 0.00808 0.00813 -2.99856 D31 -1.19500 0.00122 0.00000 0.03958 0.03954 -1.15546 D32 1.59220 0.00015 0.00000 -0.01532 -0.01528 1.57692 D33 -3.10292 -0.00022 0.00000 -0.00092 -0.00078 -3.10370 D34 -0.31572 -0.00128 0.00000 -0.05581 -0.05561 -0.37132 D35 0.62480 0.00115 0.00000 0.06297 0.06273 0.68753 D36 -2.87118 0.00009 0.00000 0.00808 0.00790 -2.86328 D37 1.19495 -0.00122 0.00000 -0.03955 -0.03952 1.15543 D38 3.10228 0.00024 0.00000 0.00152 0.00137 3.10365 D39 -0.62450 -0.00117 0.00000 -0.06333 -0.06308 -0.68759 D40 -1.59226 -0.00016 0.00000 0.01535 0.01532 -1.57694 D41 0.31507 0.00130 0.00000 0.05642 0.05621 0.37128 D42 2.87147 -0.00010 0.00000 -0.00843 -0.00825 2.86322 Item Value Threshold Converged? Maximum Force 0.012666 0.000450 NO RMS Force 0.004219 0.000300 NO Maximum Displacement 0.036641 0.001800 NO RMS Displacement 0.016070 0.001200 NO Predicted change in Energy=-2.375378D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967005 -1.217113 0.250103 2 6 0 -1.430035 0.000504 -0.274301 3 1 0 -1.316848 -2.144666 -0.200085 4 1 0 -0.827782 -1.294203 1.325743 5 6 0 -0.966180 1.217815 0.250074 6 1 0 -1.818129 0.000630 -1.292503 7 1 0 -1.315339 2.145590 -0.200187 8 1 0 -0.826930 1.294877 1.325711 9 6 0 0.966213 -1.217759 -0.250117 10 6 0 1.430056 -0.000466 0.274312 11 1 0 1.315409 -2.145559 0.200066 12 1 0 0.826945 -1.294743 -1.325758 13 6 0 0.967035 1.217155 -0.250079 14 1 0 1.818089 -0.000613 1.292537 15 1 0 1.316834 2.144692 0.200177 16 1 0 0.827867 1.294295 -1.325721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404274 0.000000 3 H 1.088767 2.149435 0.000000 4 H 1.087349 2.144555 1.814008 0.000000 5 C 2.434928 1.404271 3.410556 2.736138 0.000000 6 H 2.141714 1.089656 2.459055 3.084248 2.141705 7 H 3.410552 2.149428 4.290256 3.794516 1.088767 8 H 2.736173 2.144569 3.794539 2.589080 1.087347 9 C 1.996885 2.688262 2.464554 2.389057 3.149025 10 C 2.688256 2.912233 3.516835 2.806617 2.688261 11 H 2.464534 3.516827 2.662499 2.566169 4.064534 12 H 2.389063 2.806632 2.566196 3.125473 3.465760 13 C 3.149024 2.688266 4.064537 3.465762 1.996866 14 H 3.212987 3.606285 4.080774 2.945354 3.213013 15 H 4.064498 3.516812 5.049266 4.206219 2.464497 16 H 3.465826 2.806688 4.206342 4.058541 2.389055 6 7 8 9 10 6 H 0.000000 7 H 2.459025 0.000000 8 H 3.084249 1.814007 0.000000 9 C 3.213036 4.064491 3.465824 0.000000 10 C 3.606330 3.516803 2.806661 1.404271 0.000000 11 H 4.080802 5.049257 4.206340 1.088767 2.149437 12 H 2.945422 4.206207 4.058537 1.087349 2.144555 13 C 3.213054 2.464490 2.389030 2.434915 1.404271 14 H 4.461447 4.080782 2.945424 2.141709 1.089657 15 H 4.080819 2.662448 2.566075 3.410540 2.149424 16 H 2.945499 2.566098 3.125451 2.736143 2.144561 11 12 13 14 15 11 H 0.000000 12 H 1.814008 0.000000 13 C 3.410549 2.736118 0.000000 14 H 2.459059 3.084251 2.141708 0.000000 15 H 4.290252 3.794494 1.088767 2.459033 0.000000 16 H 3.794512 2.589038 1.087347 3.084250 1.814009 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 -0.965264 -1.217448 0.255316 2 6 0 -1.431507 0.000019 -0.266583 3 1 0 -1.317231 -2.145114 -0.192979 4 1 0 -0.820216 -1.294492 1.330189 5 6 0 -0.965223 1.217480 0.255284 6 1 0 -1.825087 0.000019 -1.282676 7 1 0 -1.317104 2.145142 -0.193088 8 1 0 -0.820198 1.294588 1.330153 9 6 0 0.965228 -1.217473 -0.255323 10 6 0 1.431502 -0.000030 0.266596 11 1 0 1.317146 -2.145160 0.192969 12 1 0 0.820186 -1.294502 -1.330198 13 6 0 0.965267 1.217442 -0.255289 14 1 0 1.825020 -0.000050 1.282714 15 1 0 1.317191 2.145092 0.193074 16 1 0 0.820274 1.294535 -1.330164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5176644 4.0187241 2.4438892 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2034165913 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair631g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002831 -0.000157 Ang= -0.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556904204 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001315066 -0.000200181 -0.000734689 2 6 -0.001431417 -0.000002028 0.000803974 3 1 -0.000280634 -0.000418351 -0.000031553 4 1 -0.000137718 -0.000160172 0.000507804 5 6 0.001319867 0.000204441 -0.000737804 6 1 0.000122506 -0.000000687 -0.000603827 7 1 -0.000283569 0.000418773 -0.000029674 8 1 -0.000138448 0.000158690 0.000509273 9 6 -0.001317046 -0.000202816 0.000735830 10 6 0.001430036 -0.000003140 -0.000804708 11 1 0.000280919 -0.000418402 0.000031341 12 1 0.000138268 -0.000159935 -0.000508125 13 6 -0.001316896 0.000205687 0.000738292 14 1 -0.000120827 -0.000000043 0.000603083 15 1 0.000282203 0.000419043 0.000029676 16 1 0.000137691 0.000159121 -0.000508895 ------------------------------------------------------------------- Cartesian Forces: Max 0.001431417 RMS 0.000606508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000858402 RMS 0.000269392 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03855 0.00489 0.00871 0.01044 0.01195 Eigenvalues --- 0.01539 0.02508 0.02617 0.03853 0.03974 Eigenvalues --- 0.04156 0.04306 0.05331 0.05407 0.05424 Eigenvalues --- 0.05603 0.05682 0.05844 0.06158 0.06822 Eigenvalues --- 0.06979 0.07272 0.08306 0.10883 0.11916 Eigenvalues --- 0.13760 0.14639 0.15265 0.37524 0.37939 Eigenvalues --- 0.37980 0.38171 0.38198 0.38302 0.38317 Eigenvalues --- 0.38521 0.38603 0.38674 0.38943 0.45592 Eigenvalues --- 0.49279 0.51565 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D33 D38 1 -0.56651 0.56609 -0.11121 -0.11119 -0.11118 D1 D34 D2 D41 D19 1 -0.11112 -0.10801 -0.10799 -0.10798 -0.10797 RFO step: Lambda0=1.631372121D-12 Lambda=-1.33964129D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00577640 RMS(Int)= 0.00006958 Iteration 2 RMS(Cart)= 0.00005022 RMS(Int)= 0.00005002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65369 0.00085 0.00000 0.00504 0.00504 2.65874 R2 2.05747 0.00046 0.00000 0.00204 0.00204 2.05952 R3 2.05479 0.00049 0.00000 0.00224 0.00224 2.05703 R4 3.77357 -0.00028 0.00000 -0.04583 -0.04583 3.72773 R5 2.65369 0.00086 0.00000 0.00505 0.00505 2.65874 R6 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R7 2.05747 0.00046 0.00000 0.00204 0.00204 2.05952 R8 2.05479 0.00050 0.00000 0.00224 0.00224 2.05703 R9 3.77353 -0.00027 0.00000 -0.04582 -0.04582 3.72771 R10 2.65369 0.00086 0.00000 0.00505 0.00505 2.65874 R11 2.05747 0.00046 0.00000 0.00204 0.00204 2.05952 R12 2.05479 0.00049 0.00000 0.00224 0.00224 2.05703 R13 2.65369 0.00086 0.00000 0.00506 0.00506 2.65874 R14 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R15 2.05747 0.00046 0.00000 0.00204 0.00204 2.05952 R16 2.05479 0.00050 0.00000 0.00224 0.00224 2.05703 A1 2.06955 0.00002 0.00000 -0.00458 -0.00466 2.06489 A2 2.06361 -0.00007 0.00000 -0.00401 -0.00414 2.05947 A3 1.79872 0.00008 0.00000 0.00859 0.00861 1.80733 A4 1.97118 -0.00009 0.00000 -0.00644 -0.00654 1.96465 A5 1.77953 0.00009 0.00000 0.00646 0.00646 1.78600 A6 1.69494 0.00005 0.00000 0.00920 0.00921 1.70415 A7 2.09818 0.00004 0.00000 -0.00388 -0.00401 2.09417 A8 2.05611 -0.00006 0.00000 -0.00243 -0.00250 2.05361 A9 2.05610 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A10 2.06955 0.00001 0.00000 -0.00458 -0.00466 2.06488 A11 2.06364 -0.00007 0.00000 -0.00404 -0.00417 2.05946 A12 1.79874 0.00008 0.00000 0.00857 0.00859 1.80733 A13 1.97118 -0.00009 0.00000 -0.00644 -0.00654 1.96464 A14 1.77948 0.00009 0.00000 0.00652 0.00652 1.78600 A15 1.69493 0.00005 0.00000 0.00922 0.00923 1.70416 A16 1.79871 0.00008 0.00000 0.00859 0.00861 1.80733 A17 1.77951 0.00009 0.00000 0.00649 0.00649 1.78600 A18 1.69494 0.00005 0.00000 0.00919 0.00920 1.70415 A19 2.06956 0.00002 0.00000 -0.00459 -0.00467 2.06489 A20 2.06361 -0.00007 0.00000 -0.00402 -0.00415 2.05947 A21 1.97118 -0.00009 0.00000 -0.00644 -0.00654 1.96464 A22 2.09817 0.00004 0.00000 -0.00386 -0.00400 2.09417 A23 2.05610 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A24 2.05610 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A25 1.79873 0.00008 0.00000 0.00858 0.00860 1.80734 A26 1.77948 0.00009 0.00000 0.00651 0.00651 1.78600 A27 1.69496 0.00005 0.00000 0.00919 0.00920 1.70415 A28 2.06954 0.00002 0.00000 -0.00457 -0.00465 2.06488 A29 2.06363 -0.00007 0.00000 -0.00403 -0.00416 2.05946 A30 1.97119 -0.00009 0.00000 -0.00644 -0.00654 1.96464 D1 -3.10370 0.00001 0.00000 0.00358 0.00360 -3.10009 D2 -0.37129 -0.00025 0.00000 -0.02028 -0.02025 -0.39153 D3 0.68756 0.00028 0.00000 0.03004 0.03000 0.71755 D4 -2.86322 0.00002 0.00000 0.00618 0.00615 -2.85707 D5 -1.15543 0.00019 0.00000 0.01522 0.01521 -1.14022 D6 1.57698 -0.00007 0.00000 -0.00864 -0.00864 1.56834 D7 0.94699 -0.00012 0.00000 -0.00346 -0.00347 0.94352 D8 3.10141 -0.00003 0.00000 -0.00231 -0.00231 3.09910 D9 -1.16876 -0.00008 0.00000 -0.00483 -0.00485 -1.17361 D10 3.10142 -0.00003 0.00000 -0.00232 -0.00232 3.09910 D11 -1.02735 0.00006 0.00000 -0.00117 -0.00116 -1.02850 D12 0.98566 0.00000 0.00000 -0.00369 -0.00369 0.98197 D13 -1.16876 -0.00008 0.00000 -0.00483 -0.00486 -1.17361 D14 0.98567 0.00000 0.00000 -0.00369 -0.00370 0.98197 D15 2.99868 -0.00005 0.00000 -0.00620 -0.00623 2.99244 D16 3.10362 -0.00001 0.00000 -0.00350 -0.00352 3.10010 D17 -0.68759 -0.00028 0.00000 -0.03003 -0.02998 -0.71757 D18 1.15540 -0.00019 0.00000 -0.01520 -0.01519 1.14021 D19 0.37121 0.00025 0.00000 0.02037 0.02033 0.39153 D20 2.86318 -0.00002 0.00000 -0.00616 -0.00613 2.85705 D21 -1.57701 0.00007 0.00000 0.00867 0.00866 -1.56835 D22 -0.94693 0.00012 0.00000 0.00341 0.00342 -0.94350 D23 -3.10133 0.00003 0.00000 0.00224 0.00224 -3.09908 D24 1.16885 0.00008 0.00000 0.00476 0.00478 1.17363 D25 -3.10133 0.00003 0.00000 0.00225 0.00225 -3.09908 D26 1.02745 -0.00006 0.00000 0.00109 0.00107 1.02852 D27 -0.98556 0.00000 0.00000 0.00360 0.00361 -0.98195 D28 1.16885 0.00008 0.00000 0.00476 0.00478 1.17363 D29 -0.98555 -0.00001 0.00000 0.00359 0.00360 -0.98195 D30 -2.99856 0.00005 0.00000 0.00611 0.00613 -2.99242 D31 -1.15546 0.00019 0.00000 0.01525 0.01524 -1.14022 D32 1.57692 -0.00007 0.00000 -0.00859 -0.00858 1.56833 D33 -3.10370 0.00001 0.00000 0.00358 0.00360 -3.10010 D34 -0.37132 -0.00025 0.00000 -0.02026 -0.02022 -0.39155 D35 0.68753 0.00028 0.00000 0.03007 0.03002 0.71755 D36 -2.86328 0.00002 0.00000 0.00623 0.00620 -2.85708 D37 1.15543 -0.00019 0.00000 -0.01523 -0.01522 1.14022 D38 3.10365 -0.00001 0.00000 -0.00353 -0.00355 3.10010 D39 -0.68759 -0.00028 0.00000 -0.03003 -0.02998 -0.71756 D40 -1.57694 0.00007 0.00000 0.00861 0.00860 -1.56834 D41 0.37128 0.00025 0.00000 0.02031 0.02027 0.39154 D42 2.86322 -0.00002 0.00000 -0.00619 -0.00616 2.85707 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.022328 0.001800 NO RMS Displacement 0.005769 0.001200 NO Predicted change in Energy=-6.782885D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955201 -1.218018 0.247337 2 6 0 -1.429819 0.000513 -0.271708 3 1 0 -1.312142 -2.144897 -0.201282 4 1 0 -0.825531 -1.298447 1.325121 5 6 0 -0.954367 1.218725 0.247332 6 1 0 -1.814379 0.000643 -1.292254 7 1 0 -1.310678 2.145843 -0.201295 8 1 0 -0.824662 1.299075 1.325118 9 6 0 0.954398 -1.218669 -0.247344 10 6 0 1.429845 -0.000464 0.271706 11 1 0 1.310708 -2.145793 0.201270 12 1 0 0.824675 -1.299005 -1.325129 13 6 0 0.955223 1.218072 -0.247333 14 1 0 1.814396 -0.000598 1.292256 15 1 0 1.312165 2.144947 0.201294 16 1 0 0.825569 1.298509 -1.325118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406943 0.000000 3 H 1.089849 2.149789 0.000000 4 H 1.088532 2.145303 1.811953 0.000000 5 C 2.436744 1.406946 3.412215 2.741238 0.000000 6 H 2.143283 1.090597 2.458822 3.084819 2.143285 7 H 3.412212 2.149788 4.290740 3.798479 1.089849 8 H 2.741242 2.145304 3.798483 2.597522 1.088532 9 C 1.972632 2.677964 2.448923 2.376375 3.135120 10 C 2.677962 2.910838 3.512948 2.807341 2.677963 11 H 2.448926 3.512952 2.653562 2.558233 4.056190 12 H 2.376377 2.807345 2.558232 3.122019 3.460721 13 C 3.135116 2.677960 4.056184 3.460717 1.972620 14 H 3.200725 3.601516 4.074791 2.941889 3.200729 15 H 4.056181 3.512948 5.044979 4.205912 2.448912 16 H 3.460732 2.807355 4.205932 4.061291 2.376371 6 7 8 9 10 6 H 0.000000 7 H 2.458818 0.000000 8 H 3.084818 1.811950 0.000000 9 C 3.200732 4.056184 3.460741 0.000000 10 C 3.601522 3.512952 2.807362 1.406943 0.000000 11 H 4.074797 5.044984 4.205943 1.089849 2.149789 12 H 2.941899 4.205913 4.061297 1.088532 2.145302 13 C 3.200732 2.448915 2.376374 2.436741 1.406946 14 H 4.455077 4.074800 2.941914 2.143284 1.090597 15 H 4.074801 2.653560 2.558224 3.412211 2.149789 16 H 2.941914 2.558223 3.122021 2.741237 2.145304 11 12 13 14 15 11 H 0.000000 12 H 1.811952 0.000000 13 C 3.412214 2.741233 0.000000 14 H 2.458824 3.084820 2.143285 0.000000 15 H 4.290740 3.798475 1.089849 2.458820 0.000000 16 H 3.798479 2.597514 1.088532 3.084819 1.811951 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 -0.952899 -1.218412 0.254360 2 6 0 -1.431793 -0.000065 -0.261177 3 1 0 -1.312774 -2.145430 -0.191621 4 1 0 -0.815270 -1.298790 1.331160 5 6 0 -0.953003 1.218331 0.254351 6 1 0 -1.823852 -0.000085 -1.278866 7 1 0 -1.312963 2.145310 -0.191641 8 1 0 -0.815402 1.298733 1.331154 9 6 0 0.953008 -1.218329 -0.254360 10 6 0 1.431793 0.000061 0.261179 11 1 0 1.312968 -2.145315 0.191619 12 1 0 0.815389 -1.298716 -1.331161 13 6 0 0.952895 1.218413 -0.254352 14 1 0 1.823844 0.000077 1.278872 15 1 0 1.312771 2.145426 0.191637 16 1 0 0.815282 1.298798 -1.331155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155772 4.0607632 2.4562875 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5406373608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair631g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001262 -0.000031 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556981062 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194400 -0.000158717 -0.000018689 2 6 -0.000192343 -0.000000255 -0.000057017 3 1 0.000004295 0.000020212 0.000028481 4 1 -0.000031544 -0.000029187 -0.000019031 5 6 0.000196420 0.000158703 -0.000019212 6 1 0.000060251 -0.000000101 0.000033859 7 1 0.000004338 -0.000020050 0.000028494 8 1 -0.000031138 0.000029043 -0.000018923 9 6 -0.000194557 -0.000158736 0.000018808 10 6 0.000191849 0.000000134 0.000056935 11 1 -0.000004582 0.000020145 -0.000028349 12 1 0.000031501 -0.000029227 0.000018953 13 6 -0.000196197 0.000159177 0.000019337 14 1 -0.000059936 -0.000000098 -0.000034062 15 1 -0.000004276 -0.000020089 -0.000028557 16 1 0.000031517 0.000029046 0.000018973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196420 RMS 0.000086437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171641 RMS 0.000043544 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03854 0.00489 0.00777 0.01001 0.01195 Eigenvalues --- 0.01537 0.02508 0.02617 0.03851 0.03972 Eigenvalues --- 0.04153 0.04304 0.05330 0.05404 0.05424 Eigenvalues --- 0.05600 0.05679 0.05842 0.06159 0.06817 Eigenvalues --- 0.06976 0.07270 0.08307 0.10874 0.11894 Eigenvalues --- 0.13746 0.14630 0.15253 0.37521 0.37939 Eigenvalues --- 0.37980 0.38171 0.38198 0.38302 0.38317 Eigenvalues --- 0.38526 0.38603 0.38674 0.38942 0.45589 Eigenvalues --- 0.49278 0.51436 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D33 D38 1 0.56679 -0.56653 0.11050 0.11049 0.11048 D1 D41 D19 D34 D2 1 0.11043 0.10716 0.10715 0.10713 0.10710 RFO step: Lambda0=2.682302991D-11 Lambda=-4.03215083D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133688 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R2 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R3 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R4 3.72773 -0.00010 0.00000 -0.00962 -0.00962 3.71812 R5 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R6 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R7 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R8 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R9 3.72771 -0.00010 0.00000 -0.00959 -0.00959 3.71812 R10 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R11 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R12 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R13 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R14 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R15 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R16 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 A1 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A2 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A3 1.80733 -0.00001 0.00000 0.00143 0.00143 1.80876 A4 1.96465 -0.00002 0.00000 -0.00124 -0.00125 1.96340 A5 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A6 1.70415 0.00002 0.00000 0.00192 0.00192 1.70606 A7 2.09417 0.00003 0.00000 -0.00061 -0.00061 2.09356 A8 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A9 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A10 2.06488 0.00002 0.00000 -0.00096 -0.00097 2.06392 A11 2.05946 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A12 1.80733 0.00000 0.00000 0.00142 0.00142 1.80876 A13 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A14 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A15 1.70416 0.00002 0.00000 0.00191 0.00191 1.70606 A16 1.80733 -0.00001 0.00000 0.00143 0.00143 1.80876 A17 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A18 1.70415 0.00002 0.00000 0.00192 0.00192 1.70606 A19 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A20 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A21 1.96464 -0.00002 0.00000 -0.00124 -0.00125 1.96340 A22 2.09417 0.00003 0.00000 -0.00060 -0.00061 2.09356 A23 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A24 2.05361 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A25 1.80734 -0.00001 0.00000 0.00142 0.00142 1.80876 A26 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A27 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A28 2.06488 0.00002 0.00000 -0.00096 -0.00097 2.06392 A29 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A30 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 D1 -3.10009 0.00000 0.00000 0.00077 0.00077 -3.09932 D2 -0.39153 -0.00002 0.00000 -0.00328 -0.00328 -0.39481 D3 0.71755 0.00002 0.00000 0.00551 0.00551 0.72306 D4 -2.85707 0.00000 0.00000 0.00146 0.00146 -2.85562 D5 -1.14022 0.00000 0.00000 0.00255 0.00255 -1.13766 D6 1.56834 -0.00002 0.00000 -0.00150 -0.00150 1.56684 D7 0.94352 -0.00003 0.00000 -0.00067 -0.00067 0.94285 D8 3.09910 -0.00001 0.00000 -0.00070 -0.00070 3.09840 D9 -1.17361 -0.00002 0.00000 -0.00117 -0.00117 -1.17478 D10 3.09910 -0.00001 0.00000 -0.00070 -0.00070 3.09840 D11 -1.02850 0.00001 0.00000 -0.00073 -0.00073 -1.02923 D12 0.98197 -0.00001 0.00000 -0.00119 -0.00119 0.98078 D13 -1.17361 -0.00002 0.00000 -0.00117 -0.00117 -1.17478 D14 0.98197 -0.00001 0.00000 -0.00119 -0.00119 0.98078 D15 2.99244 -0.00002 0.00000 -0.00166 -0.00166 2.99078 D16 3.10010 0.00000 0.00000 -0.00077 -0.00077 3.09932 D17 -0.71757 -0.00002 0.00000 -0.00549 -0.00549 -0.72306 D18 1.14021 0.00000 0.00000 -0.00255 -0.00255 1.13766 D19 0.39153 0.00002 0.00000 0.00328 0.00328 0.39481 D20 2.85705 0.00000 0.00000 -0.00144 -0.00144 2.85562 D21 -1.56835 0.00002 0.00000 0.00151 0.00151 -1.56684 D22 -0.94350 0.00003 0.00000 0.00066 0.00066 -0.94285 D23 -3.09908 0.00001 0.00000 0.00068 0.00068 -3.09840 D24 1.17363 0.00002 0.00000 0.00115 0.00115 1.17478 D25 -3.09908 0.00001 0.00000 0.00068 0.00068 -3.09840 D26 1.02852 -0.00001 0.00000 0.00071 0.00071 1.02923 D27 -0.98195 0.00001 0.00000 0.00117 0.00117 -0.98078 D28 1.17363 0.00002 0.00000 0.00115 0.00115 1.17478 D29 -0.98195 0.00001 0.00000 0.00117 0.00117 -0.98078 D30 -2.99242 0.00002 0.00000 0.00164 0.00164 -2.99078 D31 -1.14022 0.00000 0.00000 0.00256 0.00256 -1.13766 D32 1.56833 -0.00002 0.00000 -0.00149 -0.00149 1.56684 D33 -3.10010 0.00000 0.00000 0.00078 0.00078 -3.09932 D34 -0.39155 -0.00002 0.00000 -0.00327 -0.00327 -0.39481 D35 0.71755 0.00002 0.00000 0.00551 0.00551 0.72306 D36 -2.85708 0.00000 0.00000 0.00147 0.00147 -2.85562 D37 1.14022 0.00000 0.00000 -0.00255 -0.00255 1.13766 D38 3.10010 0.00000 0.00000 -0.00078 -0.00078 3.09932 D39 -0.71756 -0.00002 0.00000 -0.00550 -0.00550 -0.72306 D40 -1.56834 0.00002 0.00000 0.00149 0.00149 -1.56684 D41 0.39154 0.00002 0.00000 0.00327 0.00327 0.39481 D42 2.85707 0.00000 0.00000 -0.00145 -0.00145 2.85562 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004740 0.001800 NO RMS Displacement 0.001337 0.001200 NO Predicted change in Energy=-2.016030D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952696 -1.218283 0.246870 2 6 0 -1.429329 0.000514 -0.271200 3 1 0 -1.310847 -2.144791 -0.201633 4 1 0 -0.824914 -1.299587 1.324875 5 6 0 -0.951864 1.218986 0.246873 6 1 0 -1.813283 0.000646 -1.291913 7 1 0 -1.309385 2.145739 -0.201627 8 1 0 -0.824028 1.300200 1.324878 9 6 0 0.951889 -1.218931 -0.246876 10 6 0 1.429353 -0.000460 0.271197 11 1 0 1.309410 -2.145685 0.201624 12 1 0 0.824053 -1.300145 -1.324882 13 6 0 0.952720 1.218337 -0.246874 14 1 0 1.813308 -0.000592 1.291910 15 1 0 1.310872 2.144846 0.201628 16 1 0 0.824938 1.299641 -1.324879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407495 0.000000 3 H 1.089883 2.149701 0.000000 4 H 1.088592 2.145469 1.811278 0.000000 5 C 2.437269 1.407496 3.412480 2.742520 0.000000 6 H 2.143421 1.090539 2.458466 3.084649 2.143421 7 H 3.412480 2.149701 4.290531 3.799368 1.089883 8 H 2.742519 2.145469 3.799368 2.599788 1.088592 9 C 1.967544 2.675414 2.445248 2.373591 3.132332 10 C 2.675414 2.909684 3.511470 2.807078 2.675414 11 H 2.445249 3.511470 2.651107 2.555956 4.054185 12 H 2.373592 2.807078 2.555956 3.120945 3.459814 13 C 3.132333 2.675414 4.054185 3.459815 1.967544 14 H 3.197758 3.599723 4.072911 2.940865 3.197757 15 H 4.054186 3.511470 5.043513 4.205637 2.445248 16 H 3.459815 2.807078 4.205636 4.061920 2.373591 6 7 8 9 10 6 H 0.000000 7 H 2.458467 0.000000 8 H 3.084649 1.811278 0.000000 9 C 3.197757 4.054185 3.459814 0.000000 10 C 3.599723 3.511471 2.807078 1.407496 0.000000 11 H 4.072911 5.043513 4.205637 1.089883 2.149701 12 H 2.940865 4.205637 4.061920 1.088592 2.145469 13 C 3.197758 2.445249 2.373592 2.437269 1.407496 14 H 4.452898 4.072911 2.940865 2.143421 1.090539 15 H 4.072911 2.651107 2.555957 3.412480 2.149701 16 H 2.940865 2.555956 3.120945 2.742520 2.145470 11 12 13 14 15 11 H 0.000000 12 H 1.811278 0.000000 13 C 3.412480 2.742519 0.000000 14 H 2.458467 3.084649 2.143421 0.000000 15 H 4.290531 3.799367 1.089883 2.458466 0.000000 16 H 3.799368 2.599787 1.088592 3.084649 1.811278 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 -0.950370 -1.218629 0.254200 2 6 0 -1.431387 0.000008 -0.260182 3 1 0 -1.311656 -2.145257 -0.191533 4 1 0 -0.814263 -1.299889 1.331189 5 6 0 -0.950355 1.218640 0.254200 6 1 0 -1.823192 0.000011 -1.277907 7 1 0 -1.311630 2.145273 -0.191532 8 1 0 -0.814247 1.299898 1.331189 9 6 0 0.950355 -1.218640 -0.254200 10 6 0 1.431387 -0.000009 0.260182 11 1 0 1.311630 -2.145273 0.191532 12 1 0 0.814247 -1.299898 -1.331189 13 6 0 0.950370 1.218629 -0.254200 14 1 0 1.823192 -0.000011 1.277908 15 1 0 1.311656 2.145258 0.191532 16 1 0 0.814262 1.299889 -1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147779 4.0709124 2.4592563 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6277337977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair631g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000234 0.000025 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001677 -0.000025424 0.000014196 2 6 -0.000016425 0.000000364 -0.000034849 3 1 0.000002283 0.000006036 -0.000000981 4 1 -0.000004266 0.000000345 -0.000007439 5 6 0.000001437 0.000025047 0.000014231 6 1 0.000005174 0.000000021 0.000007571 7 1 0.000002343 -0.000006082 -0.000001008 8 1 -0.000004219 -0.000000325 -0.000007563 9 6 -0.000001482 -0.000025330 -0.000014333 10 6 0.000016550 0.000000186 0.000034893 11 1 -0.000002342 0.000006017 0.000001040 12 1 0.000004191 0.000000306 0.000007495 13 6 -0.000001807 0.000025344 -0.000014221 14 1 -0.000005156 -0.000000042 -0.000007544 15 1 -0.000002269 -0.000006097 0.000001000 16 1 0.000004313 -0.000000366 0.000007514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034893 RMS 0.000012070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022746 RMS 0.000005526 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03853 0.00489 0.00787 0.01006 0.01195 Eigenvalues --- 0.01538 0.02507 0.02617 0.03851 0.03972 Eigenvalues --- 0.04153 0.04304 0.05330 0.05404 0.05423 Eigenvalues --- 0.05599 0.05679 0.05842 0.06155 0.06817 Eigenvalues --- 0.06976 0.07269 0.08299 0.10872 0.11890 Eigenvalues --- 0.13743 0.14628 0.15251 0.37520 0.37939 Eigenvalues --- 0.37965 0.38171 0.38198 0.38301 0.38317 Eigenvalues --- 0.38517 0.38603 0.38674 0.38942 0.45588 Eigenvalues --- 0.49278 0.51449 Eigenvectors required to have negative eigenvalues: R4 R9 D16 D33 D38 1 0.56685 -0.56660 0.11037 0.11037 0.11035 D1 D41 D19 D34 D2 1 0.11030 0.10701 0.10699 0.10698 0.10695 RFO step: Lambda0=3.851086117D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002550 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R2 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R3 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R4 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R5 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R6 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R10 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R13 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R14 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A4 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A5 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A6 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A7 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A8 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A9 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A17 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A18 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A19 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A20 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A21 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A22 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A23 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A24 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D2 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D3 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D4 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D5 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D6 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D7 0.94285 0.00000 0.00000 0.00002 0.00002 0.94286 D8 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D9 -1.17478 0.00000 0.00000 0.00001 0.00001 -1.17476 D10 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D11 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02926 D12 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D13 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D14 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D15 2.99078 0.00000 0.00000 0.00001 0.00001 2.99079 D16 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D17 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D18 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D19 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39476 D20 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D21 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D22 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D23 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D24 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D25 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D26 1.02923 0.00000 0.00000 0.00003 0.00003 1.02926 D27 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D28 1.17478 0.00000 0.00000 -0.00001 -0.00001 1.17476 D29 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D30 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D31 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D32 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D33 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D34 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39476 D35 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D36 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D37 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D38 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D39 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D40 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D41 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D42 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-3.494349D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4075 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,13) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R13 R(10,13) 1.4075 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2537 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,9) 103.6341 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.4945 -DE/DX = 0.0 ! ! A5 A(3,1,9) 102.3892 -DE/DX = 0.0 ! ! A6 A(4,1,9) 97.7502 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.9524 -DE/DX = 0.0 ! ! A8 A(1,2,6) 117.6354 -DE/DX = 0.0 ! ! A9 A(5,2,6) 117.6354 -DE/DX = 0.0 ! ! A10 A(2,5,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.9645 -DE/DX = 0.0 ! ! A12 A(2,5,13) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,5,13) 102.3893 -DE/DX = 0.0 ! ! A15 A(8,5,13) 97.7502 -DE/DX = 0.0 ! ! A16 A(1,9,10) 103.6341 -DE/DX = 0.0 ! ! A17 A(1,9,11) 102.3893 -DE/DX = 0.0 ! ! A18 A(1,9,12) 97.7502 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.2537 -DE/DX = 0.0 ! ! A20 A(10,9,12) 117.9645 -DE/DX = 0.0 ! ! A21 A(11,9,12) 112.4945 -DE/DX = 0.0 ! ! A22 A(9,10,13) 119.9524 -DE/DX = 0.0 ! ! A23 A(9,10,14) 117.6355 -DE/DX = 0.0 ! ! A24 A(13,10,14) 117.6354 -DE/DX = 0.0 ! ! A25 A(5,13,10) 103.6341 -DE/DX = 0.0 ! ! A26 A(5,13,15) 102.3892 -DE/DX = 0.0 ! ! A27 A(5,13,16) 97.7502 -DE/DX = 0.0 ! ! A28 A(10,13,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(10,13,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.5779 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -22.6211 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 41.4284 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -163.6148 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -65.1833 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 89.7735 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 54.0211 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 177.5253 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -67.3099 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 177.5253 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -58.9705 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 56.1943 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -67.3099 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 56.1943 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 171.3591 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 177.578 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) -41.4284 -DE/DX = 0.0 ! ! D18 D(1,2,5,13) 65.1834 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) 22.6212 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) 163.6147 -DE/DX = 0.0 ! ! D21 D(6,2,5,13) -89.7735 -DE/DX = 0.0 ! ! D22 D(2,5,13,10) -54.0211 -DE/DX = 0.0 ! ! D23 D(2,5,13,15) -177.5253 -DE/DX = 0.0 ! ! D24 D(2,5,13,16) 67.3099 -DE/DX = 0.0 ! ! D25 D(7,5,13,10) -177.5253 -DE/DX = 0.0 ! ! D26 D(7,5,13,15) 58.9705 -DE/DX = 0.0 ! ! D27 D(7,5,13,16) -56.1943 -DE/DX = 0.0 ! ! D28 D(8,5,13,10) 67.3099 -DE/DX = 0.0 ! ! D29 D(8,5,13,15) -56.1944 -DE/DX = 0.0 ! ! D30 D(8,5,13,16) -171.3592 -DE/DX = 0.0 ! ! D31 D(1,9,10,13) -65.1834 -DE/DX = 0.0 ! ! D32 D(1,9,10,14) 89.7735 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) -177.5781 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) -22.6212 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) 41.4284 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) -163.6147 -DE/DX = 0.0 ! ! D37 D(9,10,13,5) 65.1834 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) 177.578 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) -41.4284 -DE/DX = 0.0 ! ! D40 D(14,10,13,5) -89.7735 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) 22.6211 -DE/DX = 0.0 ! ! D42 D(14,10,13,16) 163.6148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952696 -1.218283 0.246870 2 6 0 -1.429329 0.000514 -0.271200 3 1 0 -1.310847 -2.144791 -0.201633 4 1 0 -0.824914 -1.299587 1.324875 5 6 0 -0.951864 1.218986 0.246873 6 1 0 -1.813283 0.000646 -1.291913 7 1 0 -1.309385 2.145739 -0.201627 8 1 0 -0.824028 1.300200 1.324878 9 6 0 0.951889 -1.218931 -0.246876 10 6 0 1.429353 -0.000460 0.271197 11 1 0 1.309410 -2.145685 0.201624 12 1 0 0.824053 -1.300145 -1.324882 13 6 0 0.952720 1.218337 -0.246874 14 1 0 1.813308 -0.000592 1.291910 15 1 0 1.310872 2.144846 0.201628 16 1 0 0.824938 1.299641 -1.324879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407495 0.000000 3 H 1.089883 2.149701 0.000000 4 H 1.088592 2.145469 1.811278 0.000000 5 C 2.437269 1.407496 3.412480 2.742520 0.000000 6 H 2.143421 1.090539 2.458466 3.084649 2.143421 7 H 3.412480 2.149701 4.290531 3.799368 1.089883 8 H 2.742519 2.145469 3.799368 2.599788 1.088592 9 C 1.967544 2.675414 2.445248 2.373591 3.132332 10 C 2.675414 2.909684 3.511470 2.807078 2.675414 11 H 2.445249 3.511470 2.651107 2.555956 4.054185 12 H 2.373592 2.807078 2.555956 3.120945 3.459814 13 C 3.132333 2.675414 4.054185 3.459815 1.967544 14 H 3.197758 3.599723 4.072911 2.940865 3.197757 15 H 4.054186 3.511470 5.043513 4.205637 2.445248 16 H 3.459815 2.807078 4.205636 4.061920 2.373591 6 7 8 9 10 6 H 0.000000 7 H 2.458467 0.000000 8 H 3.084649 1.811278 0.000000 9 C 3.197757 4.054185 3.459814 0.000000 10 C 3.599723 3.511471 2.807078 1.407496 0.000000 11 H 4.072911 5.043513 4.205637 1.089883 2.149701 12 H 2.940865 4.205637 4.061920 1.088592 2.145469 13 C 3.197758 2.445249 2.373592 2.437269 1.407496 14 H 4.452898 4.072911 2.940865 2.143421 1.090539 15 H 4.072911 2.651107 2.555957 3.412480 2.149701 16 H 2.940865 2.555956 3.120945 2.742520 2.145470 11 12 13 14 15 11 H 0.000000 12 H 1.811278 0.000000 13 C 3.412480 2.742519 0.000000 14 H 2.458467 3.084649 2.143421 0.000000 15 H 4.290531 3.799367 1.089883 2.458466 0.000000 16 H 3.799368 2.599787 1.088592 3.084649 1.811278 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 -0.950370 -1.218629 0.254200 2 6 0 -1.431387 0.000008 -0.260182 3 1 0 -1.311656 -2.145257 -0.191533 4 1 0 -0.814263 -1.299889 1.331189 5 6 0 -0.950355 1.218640 0.254200 6 1 0 -1.823192 0.000011 -1.277907 7 1 0 -1.311630 2.145273 -0.191532 8 1 0 -0.814247 1.299898 1.331189 9 6 0 0.950355 -1.218640 -0.254200 10 6 0 1.431387 -0.000009 0.260182 11 1 0 1.311630 -2.145273 0.191532 12 1 0 0.814247 -1.299898 -1.331189 13 6 0 0.950370 1.218629 -0.254200 14 1 0 1.823192 -0.000011 1.277908 15 1 0 1.311656 2.145258 0.191532 16 1 0 0.814262 1.299889 -1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147779 4.0709124 2.4592563 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092114 0.552866 0.359563 0.375396 -0.047609 -0.053272 2 C 0.552866 4.831592 -0.028095 -0.033089 0.552866 0.377856 3 H 0.359563 -0.028095 0.577363 -0.041723 0.005478 -0.007270 4 H 0.375396 -0.033089 -0.041723 0.575624 -0.008052 0.005619 5 C -0.047609 0.552866 0.005478 -0.008052 5.092114 -0.053272 6 H -0.053272 0.377856 -0.007270 0.005619 -0.053272 0.616932 7 H 0.005478 -0.028095 -0.000204 -0.000122 0.359563 -0.007270 8 H -0.008052 -0.033089 -0.000122 0.004809 0.375396 0.005619 9 C 0.148781 -0.040063 -0.009392 -0.023416 -0.021657 -0.001121 10 C -0.040063 -0.055275 0.002173 -0.007663 -0.040063 -0.000547 11 H -0.009392 0.002173 -0.000788 -0.002091 0.000565 -0.000048 12 H -0.023416 -0.007663 -0.002091 0.002412 -0.000150 0.001524 13 C -0.021657 -0.040063 0.000565 -0.000150 0.148781 -0.001121 14 H -0.001121 -0.000547 -0.000048 0.001524 -0.001121 0.000027 15 H 0.000565 0.002173 -0.000002 -0.000044 -0.009392 -0.000048 16 H -0.000150 -0.007663 -0.000044 0.000066 -0.023416 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 0.148781 -0.040063 -0.009392 -0.023416 2 C -0.028095 -0.033089 -0.040063 -0.055275 0.002173 -0.007663 3 H -0.000204 -0.000122 -0.009392 0.002173 -0.000788 -0.002091 4 H -0.000122 0.004809 -0.023416 -0.007663 -0.002091 0.002412 5 C 0.359563 0.375396 -0.021657 -0.040063 0.000565 -0.000150 6 H -0.007270 0.005619 -0.001121 -0.000547 -0.000048 0.001524 7 H 0.577363 -0.041723 0.000565 0.002173 -0.000002 -0.000044 8 H -0.041723 0.575624 -0.000150 -0.007663 -0.000044 0.000066 9 C 0.000565 -0.000150 5.092114 0.552866 0.359563 0.375396 10 C 0.002173 -0.007663 0.552866 4.831593 -0.028095 -0.033089 11 H -0.000002 -0.000044 0.359563 -0.028095 0.577363 -0.041723 12 H -0.000044 0.000066 0.375396 -0.033089 -0.041723 0.575624 13 C -0.009392 -0.023416 -0.047609 0.552866 0.005478 -0.008052 14 H -0.000048 0.001524 -0.053272 0.377856 -0.007270 0.005619 15 H -0.000788 -0.002091 0.005478 -0.028095 -0.000204 -0.000122 16 H -0.002091 0.002412 -0.008052 -0.033089 -0.000122 0.004809 13 14 15 16 1 C -0.021657 -0.001121 0.000565 -0.000150 2 C -0.040063 -0.000547 0.002173 -0.007663 3 H 0.000565 -0.000048 -0.000002 -0.000044 4 H -0.000150 0.001524 -0.000044 0.000066 5 C 0.148781 -0.001121 -0.009392 -0.023416 6 H -0.001121 0.000027 -0.000048 0.001524 7 H -0.009392 -0.000048 -0.000788 -0.002091 8 H -0.023416 0.001524 -0.002091 0.002412 9 C -0.047609 -0.053272 0.005478 -0.008052 10 C 0.552866 0.377856 -0.028095 -0.033089 11 H 0.005478 -0.007270 -0.000204 -0.000122 12 H -0.008052 0.005619 -0.000122 0.004809 13 C 5.092113 -0.053272 0.359563 0.375396 14 H -0.053272 0.616932 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577363 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575624 Mulliken charges: 1 1 C -0.330029 2 C -0.045884 3 H 0.144637 4 H 0.150901 5 C -0.330029 6 H 0.114868 7 H 0.144637 8 H 0.150900 9 C -0.330029 10 C -0.045885 11 H 0.144637 12 H 0.150901 13 C -0.330029 14 H 0.114868 15 H 0.144637 16 H 0.150900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 2 C 0.068984 5 C -0.034492 9 C -0.034492 10 C 0.068983 13 C -0.034492 Electronic spatial extent (au): = 571.0624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0142 YYYY= -319.8183 ZZZZ= -91.2957 XXXY= 0.0003 XXXZ= 10.2054 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4068 XXZZ= -73.1123 YYZZ= -70.6283 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306277337977D+02 E-N=-1.003390617002D+03 KE= 2.321956860573D+02 1|1| IMPERIAL COLLEGE-CHWS-138|FTS|RB3LYP|6-31G(d)|C6H10|TC1411|22-Oct -2013|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty||chair 631g||0,1|C,-0.9526955615,-1.2182829392,0.2468701517|C,-1.42 93286476,0.0005144364,-0.2712004542|H,-1.3108474643,-2.1447911999,-0.2 016328435|H,-0.8249135813,-1.2995874075,1.3248749616|C,-0.9518642511,1 .2189858366,0.2468729572|H,-1.8132832589,0.0006462727,-1.2919128123|H, -1.3093854412,2.1457391241,-0.2016270923|H,-0.8240275889,1.300199946,1 .3248782604|C,0.9518891269,-1.2189314057,-0.2468762559|C,1.4293534273, -0.0004603856,0.2711970423|H,1.3094103833,-2.1456846204,0.2016237847|H ,0.8240528446,-1.3001454045,-1.3248815259|C,0.9527203659,1.2183372094, -0.2468739258|H,1.8133077973,-0.0005918844,1.2919095|H,1.3108722293,2. 1448458077,0.2016284695|H,0.8249380501,1.2996412142,-1.3248788275||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=7.356e-009|RMSF=1. 207e-005|Dipole=-0.0000016,0.000001,-0.0000003|Quadrupole=-3.2151078,1 .9222835,1.2928243,0.0017496,1.2074122,-0.0004109|PG=C01 [X(C6H10)]||@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 4 minutes 23.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 15:51:21 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair631g_opt.chk" ---------- chair 631g ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9526955615,-1.2182829392,0.2468701517 C,0,-1.4293286476,0.0005144364,-0.2712004542 H,0,-1.3108474643,-2.1447911999,-0.2016328435 H,0,-0.8249135813,-1.2995874075,1.3248749616 C,0,-0.9518642511,1.2189858366,0.2468729572 H,0,-1.8132832589,0.0006462727,-1.2919128123 H,0,-1.3093854412,2.1457391241,-0.2016270923 H,0,-0.8240275889,1.300199946,1.3248782604 C,0,0.9518891269,-1.2189314057,-0.2468762559 C,0,1.4293534273,-0.0004603856,0.2711970423 H,0,1.3094103833,-2.1456846204,0.2016237847 H,0,0.8240528446,-1.3001454045,-1.3248815259 C,0,0.9527203659,1.2183372094,-0.2468739258 H,0,1.8133077973,-0.0005918844,1.2919095 H,0,1.3108722293,2.1448458077,0.2016284695 H,0,0.8249380501,1.2996412142,-1.3248788275 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4075 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(5,13) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4075 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.0886 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.4075 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2537 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9645 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 103.6341 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 112.4945 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 102.3892 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 97.7502 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 119.9524 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 117.6354 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 117.6354 calculate D2E/DX2 analytically ! ! A10 A(2,5,7) 118.2537 calculate D2E/DX2 analytically ! ! A11 A(2,5,8) 117.9645 calculate D2E/DX2 analytically ! ! A12 A(2,5,13) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(7,5,13) 102.3893 calculate D2E/DX2 analytically ! ! A15 A(8,5,13) 97.7502 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 103.6341 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 102.3893 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 97.7502 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 118.2537 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 117.9645 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 112.4945 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 119.9524 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 117.6355 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 117.6354 calculate D2E/DX2 analytically ! ! A25 A(5,13,10) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(5,13,15) 102.3892 calculate D2E/DX2 analytically ! ! A27 A(5,13,16) 97.7502 calculate D2E/DX2 analytically ! ! A28 A(10,13,15) 118.2537 calculate D2E/DX2 analytically ! ! A29 A(10,13,16) 117.9645 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) -177.5779 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -22.6211 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 41.4284 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -163.6148 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) -65.1833 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 89.7735 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 54.0211 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 177.5253 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -67.3099 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) 177.5253 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -58.9705 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 56.1943 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -67.3099 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 56.1943 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) 171.3591 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,7) 177.578 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,8) -41.4284 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,13) 65.1834 calculate D2E/DX2 analytically ! ! D19 D(6,2,5,7) 22.6212 calculate D2E/DX2 analytically ! ! D20 D(6,2,5,8) 163.6147 calculate D2E/DX2 analytically ! ! D21 D(6,2,5,13) -89.7735 calculate D2E/DX2 analytically ! ! D22 D(2,5,13,10) -54.0211 calculate D2E/DX2 analytically ! ! D23 D(2,5,13,15) -177.5253 calculate D2E/DX2 analytically ! ! D24 D(2,5,13,16) 67.3099 calculate D2E/DX2 analytically ! ! D25 D(7,5,13,10) -177.5253 calculate D2E/DX2 analytically ! ! D26 D(7,5,13,15) 58.9705 calculate D2E/DX2 analytically ! ! D27 D(7,5,13,16) -56.1943 calculate D2E/DX2 analytically ! ! D28 D(8,5,13,10) 67.3099 calculate D2E/DX2 analytically ! ! D29 D(8,5,13,15) -56.1944 calculate D2E/DX2 analytically ! ! D30 D(8,5,13,16) -171.3592 calculate D2E/DX2 analytically ! ! D31 D(1,9,10,13) -65.1834 calculate D2E/DX2 analytically ! ! D32 D(1,9,10,14) 89.7735 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) -177.5781 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) -22.6212 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) 41.4284 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) -163.6147 calculate D2E/DX2 analytically ! ! D37 D(9,10,13,5) 65.1834 calculate D2E/DX2 analytically ! ! D38 D(9,10,13,15) 177.578 calculate D2E/DX2 analytically ! ! D39 D(9,10,13,16) -41.4284 calculate D2E/DX2 analytically ! ! D40 D(14,10,13,5) -89.7735 calculate D2E/DX2 analytically ! ! D41 D(14,10,13,15) 22.6211 calculate D2E/DX2 analytically ! ! D42 D(14,10,13,16) 163.6148 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 -0.952696 -1.218283 0.246870 2 6 0 -1.429329 0.000514 -0.271200 3 1 0 -1.310847 -2.144791 -0.201633 4 1 0 -0.824914 -1.299587 1.324875 5 6 0 -0.951864 1.218986 0.246873 6 1 0 -1.813283 0.000646 -1.291913 7 1 0 -1.309385 2.145739 -0.201627 8 1 0 -0.824028 1.300200 1.324878 9 6 0 0.951889 -1.218931 -0.246876 10 6 0 1.429353 -0.000460 0.271197 11 1 0 1.309410 -2.145685 0.201624 12 1 0 0.824053 -1.300145 -1.324882 13 6 0 0.952720 1.218337 -0.246874 14 1 0 1.813308 -0.000592 1.291910 15 1 0 1.310872 2.144846 0.201628 16 1 0 0.824938 1.299641 -1.324879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407495 0.000000 3 H 1.089883 2.149701 0.000000 4 H 1.088592 2.145469 1.811278 0.000000 5 C 2.437269 1.407496 3.412480 2.742520 0.000000 6 H 2.143421 1.090539 2.458466 3.084649 2.143421 7 H 3.412480 2.149701 4.290531 3.799368 1.089883 8 H 2.742519 2.145469 3.799368 2.599788 1.088592 9 C 1.967544 2.675414 2.445248 2.373591 3.132332 10 C 2.675414 2.909684 3.511470 2.807078 2.675414 11 H 2.445249 3.511470 2.651107 2.555956 4.054185 12 H 2.373592 2.807078 2.555956 3.120945 3.459814 13 C 3.132333 2.675414 4.054185 3.459815 1.967544 14 H 3.197758 3.599723 4.072911 2.940865 3.197757 15 H 4.054186 3.511470 5.043513 4.205637 2.445248 16 H 3.459815 2.807078 4.205636 4.061920 2.373591 6 7 8 9 10 6 H 0.000000 7 H 2.458467 0.000000 8 H 3.084649 1.811278 0.000000 9 C 3.197757 4.054185 3.459814 0.000000 10 C 3.599723 3.511471 2.807078 1.407496 0.000000 11 H 4.072911 5.043513 4.205637 1.089883 2.149701 12 H 2.940865 4.205637 4.061920 1.088592 2.145469 13 C 3.197758 2.445249 2.373592 2.437269 1.407496 14 H 4.452898 4.072911 2.940865 2.143421 1.090539 15 H 4.072911 2.651107 2.555957 3.412480 2.149701 16 H 2.940865 2.555956 3.120945 2.742520 2.145470 11 12 13 14 15 11 H 0.000000 12 H 1.811278 0.000000 13 C 3.412480 2.742519 0.000000 14 H 2.458467 3.084649 2.143421 0.000000 15 H 4.290531 3.799367 1.089883 2.458466 0.000000 16 H 3.799368 2.599787 1.088592 3.084649 1.811278 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 -0.950370 -1.218629 0.254200 2 6 0 -1.431387 0.000008 -0.260182 3 1 0 -1.311656 -2.145257 -0.191533 4 1 0 -0.814263 -1.299889 1.331189 5 6 0 -0.950355 1.218640 0.254200 6 1 0 -1.823192 0.000011 -1.277907 7 1 0 -1.311630 2.145273 -0.191532 8 1 0 -0.814247 1.299898 1.331189 9 6 0 0.950355 -1.218640 -0.254200 10 6 0 1.431387 -0.000009 0.260182 11 1 0 1.311630 -2.145273 0.191532 12 1 0 0.814247 -1.299898 -1.331189 13 6 0 0.950370 1.218629 -0.254200 14 1 0 1.823192 -0.000011 1.277908 15 1 0 1.311656 2.145258 0.191532 16 1 0 0.814262 1.299889 -1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147779 4.0709124 2.4592563 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6277337977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\tc1411\3rdyearphyslab\tc1411chair631g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 1 cycles NFock= 1 Conv=0.93D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17993 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092113 0.552866 0.359563 0.375396 -0.047609 -0.053272 2 C 0.552866 4.831593 -0.028095 -0.033089 0.552865 0.377856 3 H 0.359563 -0.028095 0.577363 -0.041723 0.005478 -0.007270 4 H 0.375396 -0.033089 -0.041723 0.575624 -0.008052 0.005619 5 C -0.047609 0.552865 0.005478 -0.008052 5.092114 -0.053272 6 H -0.053272 0.377856 -0.007270 0.005619 -0.053272 0.616932 7 H 0.005478 -0.028095 -0.000204 -0.000122 0.359563 -0.007270 8 H -0.008052 -0.033089 -0.000122 0.004809 0.375396 0.005619 9 C 0.148781 -0.040063 -0.009392 -0.023416 -0.021657 -0.001121 10 C -0.040063 -0.055275 0.002173 -0.007663 -0.040063 -0.000547 11 H -0.009392 0.002173 -0.000788 -0.002091 0.000565 -0.000048 12 H -0.023416 -0.007663 -0.002091 0.002412 -0.000150 0.001524 13 C -0.021657 -0.040063 0.000565 -0.000150 0.148781 -0.001121 14 H -0.001121 -0.000547 -0.000048 0.001524 -0.001121 0.000027 15 H 0.000565 0.002173 -0.000002 -0.000044 -0.009392 -0.000048 16 H -0.000150 -0.007663 -0.000044 0.000066 -0.023416 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 0.148781 -0.040063 -0.009392 -0.023416 2 C -0.028095 -0.033089 -0.040063 -0.055275 0.002173 -0.007663 3 H -0.000204 -0.000122 -0.009392 0.002173 -0.000788 -0.002091 4 H -0.000122 0.004809 -0.023416 -0.007663 -0.002091 0.002412 5 C 0.359563 0.375396 -0.021657 -0.040063 0.000565 -0.000150 6 H -0.007270 0.005619 -0.001121 -0.000547 -0.000048 0.001524 7 H 0.577363 -0.041723 0.000565 0.002173 -0.000002 -0.000044 8 H -0.041723 0.575623 -0.000150 -0.007663 -0.000044 0.000066 9 C 0.000565 -0.000150 5.092113 0.552866 0.359563 0.375396 10 C 0.002173 -0.007663 0.552866 4.831591 -0.028095 -0.033089 11 H -0.000002 -0.000044 0.359563 -0.028095 0.577363 -0.041723 12 H -0.000044 0.000066 0.375396 -0.033089 -0.041723 0.575624 13 C -0.009392 -0.023416 -0.047609 0.552866 0.005478 -0.008052 14 H -0.000048 0.001524 -0.053272 0.377856 -0.007270 0.005619 15 H -0.000788 -0.002091 0.005478 -0.028095 -0.000204 -0.000122 16 H -0.002091 0.002412 -0.008052 -0.033089 -0.000122 0.004809 13 14 15 16 1 C -0.021657 -0.001121 0.000565 -0.000150 2 C -0.040063 -0.000547 0.002173 -0.007663 3 H 0.000565 -0.000048 -0.000002 -0.000044 4 H -0.000150 0.001524 -0.000044 0.000066 5 C 0.148781 -0.001121 -0.009392 -0.023416 6 H -0.001121 0.000027 -0.000048 0.001524 7 H -0.009392 -0.000048 -0.000788 -0.002091 8 H -0.023416 0.001524 -0.002091 0.002412 9 C -0.047609 -0.053272 0.005478 -0.008052 10 C 0.552866 0.377856 -0.028095 -0.033089 11 H 0.005478 -0.007270 -0.000204 -0.000122 12 H -0.008052 0.005619 -0.000122 0.004809 13 C 5.092114 -0.053272 0.359563 0.375396 14 H -0.053272 0.616932 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577363 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575624 Mulliken charges: 1 1 C -0.330029 2 C -0.045885 3 H 0.144637 4 H 0.150900 5 C -0.330030 6 H 0.114868 7 H 0.144637 8 H 0.150901 9 C -0.330029 10 C -0.045883 11 H 0.144637 12 H 0.150900 13 C -0.330030 14 H 0.114868 15 H 0.144637 16 H 0.150901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034491 2 C 0.068983 5 C -0.034492 9 C -0.034492 10 C 0.068985 13 C -0.034492 APT charges: 1 1 C 0.126312 2 C -0.199720 3 H -0.001757 4 H -0.029318 5 C 0.126311 6 H 0.009248 7 H -0.001757 8 H -0.029318 9 C 0.126311 10 C -0.199718 11 H -0.001758 12 H -0.029319 13 C 0.126310 14 H 0.009248 15 H -0.001757 16 H -0.029318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095236 2 C -0.190472 5 C 0.095235 9 C 0.095235 10 C -0.190470 13 C 0.095235 Electronic spatial extent (au): = 571.0624 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0142 YYYY= -319.8183 ZZZZ= -91.2957 XXXY= 0.0003 XXXZ= 10.2054 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4068 XXZZ= -73.1123 YYZZ= -70.6283 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306277337977D+02 E-N=-1.003390617424D+03 KE= 2.321956861792D+02 Exact polarizability: 72.863 0.000 75.899 6.017 0.000 53.232 Approx polarizability: 136.609 0.000 119.567 14.514 0.000 78.978 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 --- -565.5412 0.0007 0.0008 0.0009 21.9455 27.2854 Low frequencies --- 39.7404 194.5204 267.9565 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5404269 1.9449294 0.4004796 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 -- -565.5412 194.5204 267.9234 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8670 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 -0.08 0.04 0.03 0.15 0.38 0.00 -0.08 2 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 3 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 4 1 -0.11 -0.03 0.01 0.17 0.20 0.15 0.14 -0.04 -0.04 5 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 6 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 7 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 8 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 0.14 0.04 -0.04 9 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 -0.38 0.00 0.08 10 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 11 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 12 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 13 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 14 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 15 1 0.14 0.03 0.01 0.01 -0.05 0.33 -0.24 -0.02 0.03 16 1 -0.11 -0.03 0.01 0.17 0.20 0.15 -0.14 0.04 0.04 4 5 6 A A A Frequencies -- 375.6195 387.7270 439.3761 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3004 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 0.01 0.09 0.06 2 6 -0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 -0.11 3 1 -0.03 0.02 -0.18 0.14 0.14 0.06 0.07 -0.03 0.27 4 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 0.03 0.34 0.08 5 6 0.04 0.06 -0.06 -0.19 0.17 0.04 0.01 -0.09 0.06 6 1 -0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 -0.16 7 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 0.07 0.03 0.27 8 1 0.16 0.26 -0.09 -0.26 0.24 0.05 0.03 -0.34 0.08 9 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 -0.01 0.09 -0.06 10 6 -0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 0.11 11 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 -0.07 -0.03 -0.27 12 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 -0.03 0.34 -0.08 13 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 -0.01 -0.09 -0.06 14 1 -0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 0.16 15 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 -0.07 0.03 -0.27 16 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 -0.03 -0.34 -0.08 7 8 9 A A A Frequencies -- 486.9954 518.3578 780.3136 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 2 6 0.10 0.00 0.03 0.24 0.00 0.02 -0.11 0.00 0.05 3 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 4 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 5 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 6 1 0.39 0.00 -0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 7 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 8 1 -0.20 0.26 0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 9 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 10 6 0.10 0.00 0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 11 1 0.00 -0.03 -0.23 0.05 0.01 0.04 -0.27 0.01 0.16 12 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 13 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 14 1 0.39 0.00 -0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 15 1 0.00 0.03 -0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 16 1 -0.20 -0.26 0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 10 11 12 A A A Frequencies -- 791.4952 828.5343 882.7149 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3954 0.0000 30.2657 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 -0.04 -0.02 2 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 3 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 4 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 5 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 6 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 7 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 8 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 9 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 -0.04 0.02 10 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 11 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 12 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 13 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 14 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 15 1 -0.33 0.03 0.11 0.19 0.12 -0.27 -0.40 -0.01 0.22 16 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 -0.10 0.12 0.01 13 14 15 A A A Frequencies -- 940.5693 988.7878 990.0051 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1084 0.0000 18.9001 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 0.01 0.04 0.03 2 6 0.00 -0.03 0.00 0.09 0.00 -0.01 0.03 0.00 -0.05 3 1 0.20 -0.19 0.16 0.25 0.14 -0.27 0.20 0.07 -0.18 4 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 -0.25 -0.07 0.05 5 6 0.01 0.00 0.07 -0.03 -0.10 0.03 0.01 -0.04 0.03 6 1 0.00 0.19 0.00 -0.33 0.00 0.16 -0.43 0.00 0.14 7 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 0.20 -0.07 -0.18 8 1 -0.20 0.29 0.08 0.06 0.10 -0.01 -0.25 0.07 0.05 9 6 0.01 0.00 0.07 0.03 0.10 -0.03 0.01 -0.04 0.03 10 6 0.00 -0.03 0.00 -0.09 0.00 0.01 0.03 0.00 -0.05 11 1 -0.20 -0.19 -0.16 -0.25 0.14 0.27 0.20 -0.07 -0.18 12 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 -0.25 0.07 0.05 13 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 0.01 0.04 0.03 14 1 0.00 0.19 0.00 0.33 0.00 -0.16 -0.43 0.00 0.14 15 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 0.20 0.07 -0.18 16 1 0.20 0.29 -0.08 -0.06 0.10 0.01 -0.25 -0.07 0.05 16 17 18 A A A Frequencies -- 1002.1482 1036.7445 1053.3971 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 2 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 3 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 0.37 -0.25 0.05 4 1 0.24 -0.23 -0.03 0.08 0.04 0.01 0.19 0.01 -0.02 5 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 -0.02 0.07 0.01 6 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 7 1 0.26 0.16 0.07 0.33 0.30 0.12 0.37 0.25 0.05 8 1 -0.24 -0.23 0.03 0.08 -0.04 0.01 0.19 -0.01 -0.02 9 6 0.01 -0.01 0.02 -0.03 0.11 0.01 0.02 -0.07 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 11 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 -0.37 -0.25 -0.05 12 1 0.24 0.23 -0.03 0.08 -0.04 0.01 -0.19 0.01 0.02 13 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 0.02 0.07 -0.01 14 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 15 1 0.26 -0.16 0.07 0.33 -0.30 0.12 -0.37 0.25 -0.05 16 1 -0.24 0.23 0.03 0.08 0.04 0.01 -0.19 -0.01 0.02 19 20 21 A A A Frequencies -- 1056.0514 1127.1726 1127.5247 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4573 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 2 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 3 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 -0.07 0.04 -0.01 4 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 0.43 0.02 -0.12 5 6 -0.01 0.01 0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.05 6 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 7 1 0.20 0.09 0.02 -0.34 -0.08 0.08 -0.07 -0.04 -0.01 8 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 9 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 0.03 0.03 0.05 10 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 11 1 0.20 0.09 0.02 0.34 0.08 -0.08 0.07 0.04 0.01 12 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 13 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 0.03 -0.03 0.05 14 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 15 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 0.07 -0.04 0.01 16 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 22 23 24 A A A Frequencies -- 1160.8323 1260.0148 1271.6602 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4974 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 2 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 3 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 4 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 5 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 6 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 7 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 8 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 9 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 10 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 11 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 12 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 13 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 14 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 15 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 16 1 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 25 26 27 A A A Frequencies -- 1297.1178 1301.6511 1439.5458 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 2 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 3 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 4 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 5 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 6 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 7 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 8 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 9 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 10 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 11 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 12 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 13 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 15 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 16 1 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.5585 1549.5203 1550.5122 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.04 2 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 3 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 4 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 5 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 6 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 7 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 8 1 -0.10 0.27 -0.02 -0.09 0.32 -0.05 0.09 -0.32 0.05 9 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.04 10 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 11 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 12 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 13 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 14 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 15 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 16 1 -0.10 -0.27 -0.02 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 31 32 33 A A A Frequencies -- 1556.0689 1609.5390 3127.8583 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 0.03 -0.02 2 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 3 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 4 1 0.11 0.33 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 5 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 6 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 7 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 8 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 9 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 -0.03 -0.02 10 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 11 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 12 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 13 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 14 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 15 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 16 1 0.11 0.33 0.04 0.04 0.31 0.07 -0.05 0.02 -0.34 34 35 36 A A A Frequencies -- 3128.8988 3132.0610 3132.6019 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3030 52.7669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 0.03 -0.01 2 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 3 1 0.12 0.31 0.16 0.11 0.29 0.15 -0.11 -0.29 -0.15 4 1 -0.05 0.01 -0.30 -0.05 0.02 -0.35 0.05 -0.01 0.28 5 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 6 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 7 1 0.12 -0.31 0.16 -0.11 0.29 -0.15 -0.11 0.29 -0.15 8 1 -0.05 -0.01 -0.30 0.05 0.02 0.35 0.05 0.01 0.28 9 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 10 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 11 1 0.12 -0.31 0.16 -0.11 0.29 -0.15 0.11 -0.29 0.15 12 1 -0.05 -0.01 -0.30 0.05 0.02 0.35 -0.05 -0.01 -0.28 13 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 14 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 15 1 0.12 0.31 0.16 0.11 0.29 0.15 0.11 0.29 0.15 16 1 -0.05 0.01 -0.30 -0.05 0.02 -0.35 -0.05 0.01 -0.28 37 38 39 A A A Frequencies -- 3143.6677 3144.9451 3196.3830 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3289 6.7110 IR Inten -- 21.8140 0.0000 11.1993 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 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.12 -0.30 -0.14 4 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 5 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 6 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 7 1 0.01 -0.03 0.02 0.03 -0.07 0.04 0.12 -0.30 0.14 8 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 0.05 0.03 0.34 9 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 11 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.12 -0.30 0.14 12 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.34 13 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 14 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 15 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 -0.12 -0.30 -0.14 16 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 -0.05 0.03 -0.34 40 41 42 A A A Frequencies -- 3199.7002 3200.5124 3202.7399 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0425 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 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 4 1 0.05 -0.03 0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.11 -0.30 0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 8 1 0.05 0.03 0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 9 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 11 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 12 1 -0.05 -0.03 -0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 13 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 14 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.11 -0.30 -0.14 -0.11 -0.30 -0.14 -0.11 -0.28 -0.13 16 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 -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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74086 443.32597 733.85649 X 0.99990 0.00000 0.01409 Y 0.00000 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07091 2.45926 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14004 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.68 745.80 1122.70 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.87 1491.64 1515.60 1519.42 1621.75 1622.25 1670.18 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.28 4501.78 4506.33 4507.11 4523.03 4524.87 4598.88 4603.65 4604.82 4608.02 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883383D-52 -52.053851 -119.858421 Total V=0 0.193275D+14 13.286176 30.592551 Vib (Bot) 0.234126D-64 -64.630551 -148.817344 Vib (Bot) 1 0.102718D+01 0.011647 0.026819 Vib (Bot) 2 0.722092D+00 -0.141407 -0.325602 Vib (Bot) 3 0.482822D+00 -0.316213 -0.728107 Vib (Bot) 4 0.463787D+00 -0.333682 -0.768330 Vib (Bot) 5 0.393642D+00 -0.404898 -0.932313 Vib (Bot) 6 0.341359D+00 -0.466789 -1.074821 Vib (Bot) 7 0.311863D+00 -0.506036 -1.165190 Vib (V=0) 0.512243D+01 0.709476 1.633629 Vib (V=0) 1 0.164241D+01 0.215482 0.496165 Vib (V=0) 2 0.137830D+01 0.139345 0.320853 Vib (V=0) 3 0.119507D+01 0.077392 0.178202 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127830 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110903 11.768289 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001803 -0.000025545 0.000014247 2 6 -0.000016594 0.000000237 -0.000034854 3 1 0.000002283 0.000006068 -0.000000984 4 1 -0.000004289 0.000000364 -0.000007461 5 6 0.000001561 0.000025196 0.000014270 6 1 0.000005153 0.000000040 0.000007513 7 1 0.000002321 -0.000006049 -0.000001035 8 1 -0.000004229 -0.000000330 -0.000007543 9 6 -0.000001363 -0.000025205 -0.000014279 10 6 0.000016381 0.000000059 0.000034884 11 1 -0.000002367 0.000006061 0.000001007 12 1 0.000004180 0.000000304 0.000007509 13 6 -0.000001686 0.000025246 -0.000014156 14 1 -0.000005171 -0.000000023 -0.000007596 15 1 -0.000002272 -0.000006076 0.000000990 16 1 0.000004290 -0.000000348 0.000007486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034884 RMS 0.000012071 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022825 RMS 0.000005527 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 --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R4 R9 R10 R5 R13 1 0.56421 -0.56421 -0.11339 0.11339 0.11339 R1 D38 D1 D33 D16 1 -0.11339 0.10870 0.10870 0.10870 0.10870 Angle between quadratic step and forces= 60.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R2 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R3 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R4 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R5 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R6 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00001 0.00000 0.00012 0.00012 3.71824 R10 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R11 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R12 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R13 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R14 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A2 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A3 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A4 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A5 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A6 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A7 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A8 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A9 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 -0.00001 -0.00001 1.70606 A16 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A17 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A18 1.70606 0.00000 0.00000 -0.00001 -0.00001 1.70606 A19 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A20 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A21 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A22 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A23 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A24 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D2 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D3 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D4 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D5 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D6 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D7 0.94285 0.00000 0.00000 0.00002 0.00002 0.94287 D8 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D9 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D10 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D11 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02925 D12 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D13 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D14 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D15 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D16 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D17 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D18 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D19 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D20 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D21 -1.56684 0.00000 0.00000 -0.00004 -0.00004 -1.56688 D22 -0.94285 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D23 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D24 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D25 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D26 1.02923 0.00000 0.00000 0.00003 0.00003 1.02925 D27 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D28 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D29 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D30 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D31 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D32 1.56684 0.00000 0.00000 0.00004 0.00004 1.56688 D33 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D34 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D35 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D36 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D37 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D38 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D39 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D40 -1.56684 0.00000 0.00000 -0.00004 -0.00004 -1.56688 D41 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D42 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-3.823933D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4075 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,13) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4075 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,12) 1.0886 -DE/DX = 0.0 ! ! R13 R(10,13) 1.4075 -DE/DX = 0.0 ! ! R14 R(10,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2537 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9645 -DE/DX = 0.0 ! ! A3 A(2,1,9) 103.6341 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.4945 -DE/DX = 0.0 ! ! A5 A(3,1,9) 102.3892 -DE/DX = 0.0 ! ! A6 A(4,1,9) 97.7502 -DE/DX = 0.0 ! ! A7 A(1,2,5) 119.9524 -DE/DX = 0.0 ! ! A8 A(1,2,6) 117.6354 -DE/DX = 0.0 ! ! A9 A(5,2,6) 117.6354 -DE/DX = 0.0 ! ! A10 A(2,5,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(2,5,8) 117.9645 -DE/DX = 0.0 ! ! A12 A(2,5,13) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,5,13) 102.3893 -DE/DX = 0.0 ! ! A15 A(8,5,13) 97.7502 -DE/DX = 0.0 ! ! A16 A(1,9,10) 103.6341 -DE/DX = 0.0 ! ! A17 A(1,9,11) 102.3893 -DE/DX = 0.0 ! ! A18 A(1,9,12) 97.7502 -DE/DX = 0.0 ! ! A19 A(10,9,11) 118.2537 -DE/DX = 0.0 ! ! A20 A(10,9,12) 117.9645 -DE/DX = 0.0 ! ! A21 A(11,9,12) 112.4945 -DE/DX = 0.0 ! ! A22 A(9,10,13) 119.9524 -DE/DX = 0.0 ! ! A23 A(9,10,14) 117.6355 -DE/DX = 0.0 ! ! A24 A(13,10,14) 117.6354 -DE/DX = 0.0 ! ! A25 A(5,13,10) 103.6341 -DE/DX = 0.0 ! ! A26 A(5,13,15) 102.3892 -DE/DX = 0.0 ! ! A27 A(5,13,16) 97.7502 -DE/DX = 0.0 ! ! A28 A(10,13,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(10,13,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -177.5779 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -22.6211 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 41.4284 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -163.6148 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) -65.1833 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 89.7735 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 54.0211 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 177.5253 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -67.3099 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) 177.5253 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -58.9705 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 56.1943 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -67.3099 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 56.1943 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 171.3591 -DE/DX = 0.0 ! ! D16 D(1,2,5,7) 177.578 -DE/DX = 0.0 ! ! D17 D(1,2,5,8) -41.4284 -DE/DX = 0.0 ! ! D18 D(1,2,5,13) 65.1834 -DE/DX = 0.0 ! ! D19 D(6,2,5,7) 22.6212 -DE/DX = 0.0 ! ! D20 D(6,2,5,8) 163.6147 -DE/DX = 0.0 ! ! D21 D(6,2,5,13) -89.7735 -DE/DX = 0.0 ! ! D22 D(2,5,13,10) -54.0211 -DE/DX = 0.0 ! ! D23 D(2,5,13,15) -177.5253 -DE/DX = 0.0 ! ! D24 D(2,5,13,16) 67.3099 -DE/DX = 0.0 ! ! D25 D(7,5,13,10) -177.5253 -DE/DX = 0.0 ! ! D26 D(7,5,13,15) 58.9705 -DE/DX = 0.0 ! ! D27 D(7,5,13,16) -56.1943 -DE/DX = 0.0 ! ! D28 D(8,5,13,10) 67.3099 -DE/DX = 0.0 ! ! D29 D(8,5,13,15) -56.1944 -DE/DX = 0.0 ! ! D30 D(8,5,13,16) -171.3592 -DE/DX = 0.0 ! ! D31 D(1,9,10,13) -65.1834 -DE/DX = 0.0 ! ! D32 D(1,9,10,14) 89.7735 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) -177.5781 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) -22.6212 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) 41.4284 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) -163.6147 -DE/DX = 0.0 ! ! D37 D(9,10,13,5) 65.1834 -DE/DX = 0.0 ! ! D38 D(9,10,13,15) 177.578 -DE/DX = 0.0 ! ! D39 D(9,10,13,16) -41.4284 -DE/DX = 0.0 ! ! D40 D(14,10,13,5) -89.7735 -DE/DX = 0.0 ! ! D41 D(14,10,13,15) 22.6211 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 15:54:00 2013.