Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2320. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\jx1011\Desktop\CHAIR2 BBB.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq b3lyp/6-31g(d) geom=connec tivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.97723 1.20637 0.25665 H -1.30073 2.1258 -0.19918 H -0.8232 1.2788 1.31733 C -1.41241 -0.00002 -0.27758 H -1.80412 -0.00007 -1.2796 C -0.97722 -1.20636 0.25673 H -1.30069 -2.12583 -0.19903 H -0.82309 -1.27868 1.31739 C 0.97723 1.20637 -0.25665 H 1.30073 2.1258 0.19918 H 0.8232 1.2788 -1.31733 C 1.41241 -0.00002 0.27758 H 1.80412 -0.00007 1.2796 C 0.97722 -1.20636 -0.25673 H 1.30069 -2.12583 0.19903 H 0.82309 -1.27868 -1.31739 Add virtual bond connecting atoms C9 and C1 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. The following ModRedundant input section has been read: B 1 9 D B 6 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0207 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0208 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8146 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0063 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 100.5552 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8903 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 96.4379 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.8463 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1788 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5297 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1774 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.0083 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.8904 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 101.8438 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8164 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.5521 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4366 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 100.5552 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 96.438 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 101.8463 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8146 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0064 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8903 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1788 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5297 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1774 calculate D2E/DX2 analytically ! ! A25 A(6,14,12) 101.8439 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.552 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.4367 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 119.0083 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.8905 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8163 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 18.0508 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.7444 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 164.4868 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -35.8195 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -91.2369 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 68.4567 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 59.2705 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.4741 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.8365 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.4741 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -172.2187 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 66.4189 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.8365 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 66.4189 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.9435 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.7434 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 35.8129 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) -68.4602 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -18.0495 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -164.4932 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,14) 91.2337 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.9528 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,15) 177.8459 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,16) -66.4088 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,12) 177.8459 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.261 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.4843 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) -66.4086 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.4844 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 172.2298 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) -91.2369 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) 68.4567 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 18.0509 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 177.7445 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 164.4869 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -35.8195 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,6) -68.4603 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -177.7434 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 35.8129 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,6) 91.2336 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.0495 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.4932 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 -0.977227 1.206373 0.256650 2 1 0 -1.300732 2.125799 -0.199181 3 1 0 -0.823197 1.278804 1.317330 4 6 0 -1.412411 -0.000019 -0.277581 5 1 0 -1.804120 -0.000068 -1.279599 6 6 0 -0.977223 -1.206357 0.256726 7 1 0 -1.300687 -2.125834 -0.199027 8 1 0 -0.823089 -1.278684 1.317392 9 6 0 0.977227 1.206373 -0.256650 10 1 0 1.300731 2.125799 0.199180 11 1 0 0.823198 1.278803 -1.317330 12 6 0 1.412411 -0.000019 0.277582 13 1 0 1.804119 -0.000068 1.279600 14 6 0 0.977223 -1.206356 -0.256726 15 1 0 1.300686 -2.125834 0.199027 16 1 0 0.823090 -1.278684 -1.317393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 H 1.074250 1.801457 0.000000 4 C 1.389305 2.130193 2.127511 0.000000 5 H 2.121158 2.437214 3.056430 1.075861 0.000000 6 C 2.412730 3.378724 2.706405 1.389289 2.121129 7 H 3.378738 4.251633 3.757512 2.130198 2.437204 8 H 2.706370 3.757478 2.557488 2.127492 3.056410 9 C 2.020734 2.457182 2.392527 2.676974 3.199659 10 H 2.457181 2.631787 2.545335 3.479589 4.043043 11 H 2.392528 2.545337 3.106775 2.777483 2.922282 12 C 2.676974 3.479591 2.777482 2.878858 3.573637 13 H 3.199658 4.043044 2.922281 3.573637 4.423674 14 C 3.147172 4.036787 3.448940 2.676945 3.199573 15 H 4.036807 5.000233 4.165698 3.479532 4.042899 16 H 3.448806 4.165516 4.024024 2.777347 2.922075 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074244 1.801469 0.000000 9 C 3.147173 4.036808 3.448805 0.000000 10 H 4.036787 5.000233 4.165515 1.076002 0.000000 11 H 3.448940 4.165698 4.024023 1.074250 1.801456 12 C 2.676945 3.479532 2.777346 1.389306 2.130193 13 H 3.199573 4.042900 2.922073 2.121159 2.437215 14 C 2.020765 2.457162 2.392530 2.412729 3.378722 15 H 2.457160 2.631651 2.545353 3.378738 4.251633 16 H 2.392532 2.545355 3.106766 2.706371 3.757478 11 12 13 14 15 11 H 0.000000 12 C 2.127511 0.000000 13 H 3.056430 1.075860 0.000000 14 C 2.706403 1.389289 2.121128 0.000000 15 H 3.757511 2.130198 2.437204 1.076001 0.000000 16 H 2.557487 2.127494 3.056411 1.074245 1.801469 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 0.977225 1.206374 -0.256650 2 1 0 1.300729 2.125801 0.199181 3 1 0 0.823195 1.278805 -1.317330 4 6 0 1.412411 -0.000017 0.277581 5 1 0 1.804120 -0.000065 1.279599 6 6 0 0.977225 -1.206356 -0.256726 7 1 0 1.300690 -2.125832 0.199027 8 1 0 0.823091 -1.278683 -1.317392 9 6 0 -0.977229 1.206371 0.256650 10 1 0 -1.300734 2.125797 -0.199180 11 1 0 -0.823200 1.278802 1.317330 12 6 0 -1.412411 -0.000021 -0.277582 13 1 0 -1.804119 -0.000071 -1.279600 14 6 0 -0.977221 -1.206358 0.256726 15 1 0 -1.300683 -2.125836 -0.199027 16 1 0 -0.823088 -1.278685 1.317393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895551 4.0334548 2.4711506 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 231.7445798579 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) = -234.554473245 A.U. after 12 cycles NFock= 12 Conv=0.72D-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= 1.32D-02 4.53D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.93D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-07 8.07D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-10 1.66D-06. 24 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.64D-14 5.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 249 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 -- -10.18065 -10.18065 -10.18064 -10.18064 -10.16429 Alpha occ. eigenvalues -- -10.16429 -0.80942 -0.75410 -0.69867 -0.63361 Alpha occ. eigenvalues -- -0.55682 -0.54557 -0.47455 -0.45426 -0.43563 Alpha occ. eigenvalues -- -0.40541 -0.37429 -0.36274 -0.35919 -0.35150 Alpha occ. eigenvalues -- -0.33790 -0.25140 -0.19864 Alpha virt. eigenvalues -- 0.00319 0.05031 0.11102 0.11483 0.13346 Alpha virt. eigenvalues -- 0.14411 0.15291 0.15854 0.19327 0.19529 Alpha virt. eigenvalues -- 0.20366 0.20549 0.22951 0.31510 0.32008 Alpha virt. eigenvalues -- 0.36218 0.36527 0.50416 0.50724 0.51350 Alpha virt. eigenvalues -- 0.52530 0.57456 0.57515 0.60771 0.63211 Alpha virt. eigenvalues -- 0.63417 0.65707 0.67286 0.73326 0.75329 Alpha virt. eigenvalues -- 0.80027 0.81749 0.82570 0.85335 0.87111 Alpha virt. eigenvalues -- 0.87614 0.88492 0.91305 0.95034 0.95382 Alpha virt. eigenvalues -- 0.96016 0.97166 0.99104 1.07676 1.17187 Alpha virt. eigenvalues -- 1.18946 1.22737 1.23552 1.38008 1.39785 Alpha virt. eigenvalues -- 1.41914 1.54310 1.56237 1.56300 1.73323 Alpha virt. eigenvalues -- 1.74424 1.74792 1.79716 1.81752 1.90168 Alpha virt. eigenvalues -- 1.99368 2.02579 2.04819 2.07404 2.08750 Alpha virt. eigenvalues -- 2.10229 2.24485 2.27046 2.27315 2.27740 Alpha virt. eigenvalues -- 2.30171 2.30980 2.33064 2.50907 2.54261 Alpha virt. eigenvalues -- 2.60279 2.60510 2.77883 2.81345 2.86812 Alpha virt. eigenvalues -- 2.89769 4.17395 4.27044 4.28230 4.41839 Alpha virt. eigenvalues -- 4.42264 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088266 0.362200 0.377029 0.566690 -0.054916 -0.046245 2 H 0.362200 0.574624 -0.042453 -0.028261 -0.007563 0.005822 3 H 0.377029 -0.042453 0.571779 -0.033445 0.005998 -0.009260 4 C 0.566690 -0.028261 -0.033445 4.786217 0.379938 0.566715 5 H -0.054916 -0.007563 0.005998 0.379938 0.617858 -0.054917 6 C -0.046245 0.005822 -0.009260 0.566715 -0.054917 5.088272 7 H 0.005822 -0.000231 -0.000096 -0.028260 -0.007563 0.362200 8 H -0.009261 -0.000096 0.005311 -0.033447 0.005998 0.377030 9 C 0.137317 -0.008700 -0.020606 -0.038310 -0.001117 -0.023381 10 H -0.008700 -0.000770 -0.002028 0.001938 -0.000045 0.000595 11 H -0.020606 -0.002028 0.002257 -0.006972 0.001549 -0.000202 12 C -0.038310 0.001938 -0.006972 -0.052455 -0.000375 -0.038310 13 H -0.001117 -0.000045 0.001549 -0.000375 0.000027 -0.001119 14 C -0.023381 0.000595 -0.000202 -0.038310 -0.001119 0.137284 15 H 0.000595 -0.000002 -0.000044 0.001938 -0.000045 -0.008699 16 H -0.000202 -0.000044 0.000080 -0.006973 0.001549 -0.020605 7 8 9 10 11 12 1 C 0.005822 -0.009261 0.137317 -0.008700 -0.020606 -0.038310 2 H -0.000231 -0.000096 -0.008700 -0.000770 -0.002028 0.001938 3 H -0.000096 0.005311 -0.020606 -0.002028 0.002257 -0.006972 4 C -0.028260 -0.033447 -0.038310 0.001938 -0.006972 -0.052455 5 H -0.007563 0.005998 -0.001117 -0.000045 0.001549 -0.000375 6 C 0.362200 0.377030 -0.023381 0.000595 -0.000202 -0.038310 7 H 0.574620 -0.042453 0.000595 -0.000002 -0.000044 0.001938 8 H -0.042453 0.571778 -0.000202 -0.000044 0.000080 -0.006973 9 C 0.000595 -0.000202 5.088266 0.362200 0.377029 0.566689 10 H -0.000002 -0.000044 0.362200 0.574624 -0.042453 -0.028261 11 H -0.000044 0.000080 0.377029 -0.042453 0.571779 -0.033445 12 C 0.001938 -0.006973 0.566689 -0.028261 -0.033445 4.786217 13 H -0.000045 0.001549 -0.054916 -0.007563 0.005998 0.379938 14 C -0.008699 -0.020605 -0.046245 0.005822 -0.009260 0.566715 15 H -0.000771 -0.002028 0.005822 -0.000231 -0.000096 -0.028260 16 H -0.002028 0.002257 -0.009261 -0.000096 0.005311 -0.033447 13 14 15 16 1 C -0.001117 -0.023381 0.000595 -0.000202 2 H -0.000045 0.000595 -0.000002 -0.000044 3 H 0.001549 -0.000202 -0.000044 0.000080 4 C -0.000375 -0.038310 0.001938 -0.006973 5 H 0.000027 -0.001119 -0.000045 0.001549 6 C -0.001119 0.137284 -0.008699 -0.020605 7 H -0.000045 -0.008699 -0.000771 -0.002028 8 H 0.001549 -0.020605 -0.002028 0.002257 9 C -0.054916 -0.046245 0.005822 -0.009261 10 H -0.007563 0.005822 -0.000231 -0.000096 11 H 0.005998 -0.009260 -0.000096 0.005311 12 C 0.379938 0.566715 -0.028260 -0.033447 13 H 0.617857 -0.054917 -0.007563 0.005998 14 C -0.054917 5.088272 0.362200 0.377030 15 H -0.007563 0.362200 0.574620 -0.042453 16 H 0.005998 0.377030 -0.042453 0.571778 Mulliken charges: 1 1 C -0.335181 2 H 0.145015 3 H 0.151106 4 C -0.036628 5 H 0.114743 6 C -0.335178 7 H 0.145018 8 H 0.151106 9 C -0.335181 10 H 0.145015 11 H 0.151106 12 C -0.036629 13 H 0.114743 14 C -0.335178 15 H 0.145018 16 H 0.151106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039060 4 C 0.078114 6 C -0.039054 9 C -0.039060 12 C 0.078114 14 C -0.039055 APT charges: 1 1 C -0.870116 2 H 0.496841 3 H 0.367347 4 C -0.409765 5 H 0.421598 6 C -0.870062 7 H 0.496841 8 H 0.367317 9 C -0.870115 10 H 0.496841 11 H 0.367347 12 C -0.409765 13 H 0.421598 14 C -0.870064 15 H 0.496841 16 H 0.367317 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005928 4 C 0.011833 6 C -0.005905 9 C -0.005927 12 C 0.011833 14 C -0.005906 Electronic spatial extent (au): = 567.6706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2027 YY= -35.4615 ZZ= -36.1371 XY= 0.0000 XZ= 1.7052 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2689 YY= 2.4722 ZZ= 1.7967 XY= 0.0000 XZ= 1.7052 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7629 YYYY= -312.5137 ZZZZ= -90.7458 XXXY= -0.0001 XXXZ= 10.3598 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.5126 ZZZY= 0.0000 XXYY= -110.9576 XXZZ= -72.9775 YYZZ= -69.1479 XXYZ= 0.0000 YYXZ= 3.5261 ZZXY= 0.0000 N-N= 2.317445798579D+02 E-N=-1.005883864117D+03 KE= 2.325119435524D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.955 0.000 121.011 11.591 0.000 77.544 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 0.005849562 0.002105374 -0.004195644 2 1 -0.003751531 0.008004434 -0.002746829 3 1 0.000708277 0.001026430 0.009236260 4 6 -0.009040691 0.000001510 0.004129818 5 1 -0.002577798 0.000001277 -0.009830090 6 6 0.005843699 -0.002105821 -0.004196231 7 1 -0.003753627 -0.008004828 -0.002745589 8 1 0.000708390 -0.001028321 0.009239826 9 6 -0.005849579 0.002104776 0.004195713 10 1 0.003751708 0.008004864 0.002747085 11 1 -0.000708335 0.001026416 -0.009236412 12 6 0.009040553 0.000002167 -0.004130242 13 1 0.002577866 0.000001262 0.009830324 14 6 -0.005843740 -0.002106927 0.004195738 15 1 0.003753571 -0.008004492 0.002745454 16 1 -0.000708323 -0.001028119 -0.009239183 ------------------------------------------------------------------- Cartesian Forces: Max 0.009830324 RMS 0.005242861 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012591703 RMS 0.004208823 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 0.00820 0.00997 0.01195 Eigenvalues --- 0.01535 0.02506 0.02619 0.03857 0.03977 Eigenvalues --- 0.04158 0.04303 0.05333 0.05407 0.05421 Eigenvalues --- 0.05605 0.05683 0.05844 0.06155 0.06826 Eigenvalues --- 0.06982 0.07273 0.08285 0.10896 0.11939 Eigenvalues --- 0.13779 0.14641 0.15267 0.37520 0.37935 Eigenvalues --- 0.38058 0.38166 0.38194 0.38306 0.38313 Eigenvalues --- 0.38599 0.38671 0.38732 0.38939 0.45581 Eigenvalues --- 0.49266 0.51974 Eigenvectors required to have negative eigenvalues: R4 R9 D38 D16 D2 1 -0.56469 0.56466 0.11320 0.11319 0.11319 D34 D41 D19 D33 D1 1 0.11319 0.11031 0.11031 0.11029 0.11029 RFO step: Lambda0=4.375116033D-10 Lambda=-4.48419166D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01613650 RMS(Int)= 0.00046185 Iteration 2 RMS(Cart)= 0.00033718 RMS(Int)= 0.00027872 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00913 0.00000 0.02413 0.02413 2.05748 R2 2.03004 0.00928 0.00000 0.02476 0.02476 2.05480 R3 2.62541 0.01259 0.00000 0.02832 0.02832 2.65372 R4 3.81863 0.00276 0.00000 -0.04544 -0.04544 3.77319 R5 2.03308 0.01010 0.00000 0.02607 0.02607 2.05916 R6 2.62538 0.01259 0.00000 0.02834 0.02834 2.65372 R7 2.03335 0.00914 0.00000 0.02414 0.02414 2.05748 R8 2.03003 0.00929 0.00000 0.02477 0.02477 2.05480 R9 3.81869 0.00277 0.00000 -0.04551 -0.04551 3.77318 R10 2.03335 0.00914 0.00000 0.02413 0.02413 2.05748 R11 2.03004 0.00928 0.00000 0.02476 0.02476 2.05480 R12 2.62541 0.01259 0.00000 0.02832 0.02832 2.65372 R13 2.03308 0.01010 0.00000 0.02607 0.02607 2.05916 R14 2.62537 0.01259 0.00000 0.02835 0.02835 2.65372 R15 2.03335 0.00914 0.00000 0.02413 0.02413 2.05748 R16 2.03003 0.00929 0.00000 0.02477 0.02477 2.05480 A1 1.98644 -0.00040 0.00000 -0.01476 -0.01530 1.97114 A2 2.07705 0.00003 0.00000 -0.00691 -0.00762 2.06943 A3 1.75502 0.00087 0.00000 0.02453 0.02450 1.77952 A4 2.07503 -0.00031 0.00000 -0.01082 -0.01135 2.06368 A5 1.68316 -0.00028 0.00000 0.01172 0.01185 1.69501 A6 1.77755 0.00060 0.00000 0.02126 0.02125 1.79881 A7 2.06261 -0.00024 0.00000 -0.00618 -0.00656 2.05605 A8 2.10364 0.00014 0.00000 -0.00476 -0.00541 2.09823 A9 2.06258 -0.00023 0.00000 -0.00616 -0.00653 2.05605 A10 2.07709 0.00003 0.00000 -0.00693 -0.00764 2.06944 A11 2.07503 -0.00031 0.00000 -0.01083 -0.01136 2.06367 A12 1.77751 0.00059 0.00000 0.02128 0.02128 1.79879 A13 1.98647 -0.00041 0.00000 -0.01478 -0.01533 1.97114 A14 1.75497 0.00087 0.00000 0.02458 0.02456 1.77952 A15 1.68314 -0.00028 0.00000 0.01175 0.01188 1.69501 A16 1.75502 0.00087 0.00000 0.02453 0.02450 1.77952 A17 1.68316 -0.00028 0.00000 0.01172 0.01185 1.69501 A18 1.77755 0.00060 0.00000 0.02126 0.02125 1.79881 A19 1.98644 -0.00040 0.00000 -0.01476 -0.01530 1.97114 A20 2.07705 0.00003 0.00000 -0.00691 -0.00762 2.06943 A21 2.07503 -0.00031 0.00000 -0.01082 -0.01135 2.06368 A22 2.06261 -0.00024 0.00000 -0.00618 -0.00656 2.05605 A23 2.10364 0.00014 0.00000 -0.00476 -0.00541 2.09823 A24 2.06259 -0.00023 0.00000 -0.00616 -0.00653 2.05605 A25 1.77751 0.00059 0.00000 0.02128 0.02128 1.79879 A26 1.75496 0.00087 0.00000 0.02458 0.02456 1.77952 A27 1.68314 -0.00028 0.00000 0.01175 0.01188 1.69501 A28 2.07709 0.00003 0.00000 -0.00693 -0.00764 2.06944 A29 2.07503 -0.00031 0.00000 -0.01083 -0.01136 2.06367 A30 1.98647 -0.00041 0.00000 -0.01478 -0.01533 1.97114 D1 0.31505 0.00130 0.00000 0.05641 0.05620 0.37124 D2 3.10223 0.00023 0.00000 0.00141 0.00127 3.10350 D3 2.87084 -0.00009 0.00000 -0.00800 -0.00783 2.86301 D4 -0.62517 -0.00116 0.00000 -0.06299 -0.06275 -0.68792 D5 -1.59239 -0.00016 0.00000 0.01539 0.01536 -1.57703 D6 1.19479 -0.00124 0.00000 -0.03960 -0.03956 1.15523 D7 1.03446 -0.00050 0.00000 -0.00652 -0.00673 1.02773 D8 -0.98566 -0.00019 0.00000 0.00049 0.00041 -0.98525 D9 -3.10383 0.00007 0.00000 0.00269 0.00271 -3.10112 D10 -0.98566 -0.00019 0.00000 0.00049 0.00041 -0.98525 D11 -3.00578 0.00012 0.00000 0.00749 0.00755 -2.99824 D12 1.15923 0.00038 0.00000 0.00969 0.00985 1.16908 D13 -3.10383 0.00007 0.00000 0.00269 0.00271 -3.10112 D14 1.15923 0.00038 0.00000 0.00969 0.00985 1.16908 D15 -0.95895 0.00064 0.00000 0.01189 0.01216 -0.94679 D16 -3.10221 -0.00023 0.00000 -0.00146 -0.00132 -3.10353 D17 0.62505 0.00116 0.00000 0.06307 0.06282 0.68788 D18 -1.19486 0.00124 0.00000 0.03962 0.03959 -1.15527 D19 -0.31502 -0.00130 0.00000 -0.05646 -0.05625 -0.37127 D20 -2.87095 0.00009 0.00000 0.00808 0.00790 -2.86305 D21 1.59233 0.00016 0.00000 -0.01537 -0.01534 1.57699 D22 0.95911 -0.00064 0.00000 -0.01197 -0.01224 0.94687 D23 3.10400 -0.00007 0.00000 -0.00277 -0.00279 3.10120 D24 -1.15905 -0.00038 0.00000 -0.00978 -0.00994 -1.16899 D25 3.10400 -0.00007 0.00000 -0.00277 -0.00279 3.10120 D26 -1.03430 0.00050 0.00000 0.00644 0.00665 -1.02765 D27 0.98584 0.00019 0.00000 -0.00058 -0.00049 0.98534 D28 -1.15905 -0.00038 0.00000 -0.00978 -0.00994 -1.16899 D29 0.98584 0.00019 0.00000 -0.00058 -0.00050 0.98534 D30 3.00598 -0.00012 0.00000 -0.00759 -0.00764 2.99833 D31 -1.59238 -0.00016 0.00000 0.01539 0.01536 -1.57703 D32 1.19480 -0.00124 0.00000 -0.03960 -0.03956 1.15523 D33 0.31505 0.00130 0.00000 0.05641 0.05620 0.37124 D34 3.10223 0.00023 0.00000 0.00141 0.00127 3.10350 D35 2.87084 -0.00009 0.00000 -0.00800 -0.00783 2.86301 D36 -0.62517 -0.00116 0.00000 -0.06299 -0.06275 -0.68792 D37 -1.19486 0.00124 0.00000 0.03963 0.03959 -1.15527 D38 -3.10221 -0.00023 0.00000 -0.00146 -0.00132 -3.10353 D39 0.62505 0.00116 0.00000 0.06307 0.06282 0.68788 D40 1.59233 0.00016 0.00000 -0.01537 -0.01534 1.57699 D41 -0.31502 -0.00130 0.00000 -0.05646 -0.05625 -0.37127 D42 -2.87095 0.00009 0.00000 0.00808 0.00790 -2.86305 Item Value Threshold Converged? Maximum Force 0.012592 0.000450 NO RMS Force 0.004209 0.000300 NO Maximum Displacement 0.036431 0.001800 NO RMS Displacement 0.015995 0.001200 NO Predicted change in Energy=-2.369838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966561 1.217498 0.249899 2 1 0 -1.316045 2.145078 -0.200528 3 1 0 -0.827598 1.294771 1.325562 4 6 0 -1.429993 -0.000008 -0.274449 5 1 0 -1.817962 -0.000026 -1.292700 6 6 0 -0.966550 -1.217492 0.249935 7 1 0 -1.316038 -2.145094 -0.200441 8 1 0 -0.827553 -1.294713 1.325597 9 6 0 0.966561 1.217498 -0.249899 10 1 0 1.316045 2.145078 0.200527 11 1 0 0.827598 1.294770 -1.325562 12 6 0 1.429993 -0.000008 0.274449 13 1 0 1.817962 -0.000026 1.292700 14 6 0 0.966549 -1.217492 -0.249935 15 1 0 1.316038 -2.145094 0.200441 16 1 0 0.827553 -1.294713 -1.325597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088773 0.000000 3 H 1.087351 1.813988 0.000000 4 C 1.404290 2.149381 2.144613 0.000000 5 H 2.141696 2.458908 3.084253 1.089658 0.000000 6 C 2.434990 3.410563 2.736374 1.404288 2.141693 7 H 3.410567 4.290171 3.794724 2.149385 2.458917 8 H 2.736358 3.794712 2.589483 2.144607 3.084251 9 C 1.996687 2.464372 2.388944 2.688195 3.213000 10 H 2.464372 2.662469 2.565917 3.516777 4.080833 11 H 2.388945 2.565917 3.125401 2.806779 2.945601 12 C 2.688196 3.516777 2.806779 2.912183 3.606268 13 H 3.213000 4.080833 2.945600 3.606267 4.461416 14 C 3.148957 4.064425 3.465922 2.688175 3.212956 15 H 4.064447 5.049179 4.206393 3.516760 4.080777 16 H 3.465868 4.206299 4.058767 2.806722 2.945513 6 7 8 9 10 6 C 0.000000 7 H 1.088773 0.000000 8 H 1.087351 1.813989 0.000000 9 C 3.148957 4.064447 3.465867 0.000000 10 H 4.064425 5.049179 4.206299 1.088773 0.000000 11 H 3.465922 4.206392 4.058767 1.087351 1.813988 12 C 2.688175 3.516760 2.806722 1.404290 2.149381 13 H 3.212956 4.080777 2.945513 2.141696 2.458908 14 C 1.996683 2.464366 2.388947 2.434990 3.410563 15 H 2.464366 2.662429 2.565951 3.410567 4.290171 16 H 2.388947 2.565951 3.125412 2.736358 3.794712 11 12 13 14 15 11 H 0.000000 12 C 2.144613 0.000000 13 H 3.084253 1.089658 0.000000 14 C 2.736374 1.404288 2.141693 0.000000 15 H 3.794723 2.149385 2.458917 1.088773 0.000000 16 H 2.589483 2.144607 3.084251 1.087351 1.813989 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 0.965157 1.217498 -0.255267 2 1 0 1.317139 2.145077 0.193210 3 1 0 0.820218 1.294770 -1.330141 4 6 0 1.431496 -0.000008 0.266497 5 1 0 1.825118 -0.000026 1.282576 6 6 0 0.965146 -1.217492 -0.255303 7 1 0 1.317132 -2.145094 0.193124 8 1 0 0.820173 -1.294713 -1.330175 9 6 0 -0.965157 1.217498 0.255267 10 1 0 -1.317139 2.145077 -0.193210 11 1 0 -0.820218 1.294770 1.330141 12 6 0 -1.431496 -0.000008 -0.266497 13 1 0 -1.825118 -0.000026 -1.282576 14 6 0 -0.965146 -1.217492 0.255303 15 1 0 -1.317132 -2.145094 -0.193124 16 1 0 -0.820173 -1.294713 1.330176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5175306 4.0190924 2.4439336 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 230.2052872065 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\jx1011\Desktop\CHAIR2 BBB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002881 0.000001 Ang= -0.33 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) = -234.556905215 A.U. after 11 cycles NFock= 11 Conv=0.45D-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 0.001309315 0.000202781 -0.000737933 2 1 -0.000281334 0.000419454 -0.000026350 3 1 -0.000136106 0.000154013 0.000507736 4 6 -0.001425402 0.000000944 0.000800545 5 1 0.000123321 0.000000074 -0.000603183 6 6 0.001309708 -0.000203140 -0.000738100 7 1 -0.000281515 -0.000419334 -0.000026710 8 1 -0.000136320 -0.000154785 0.000508126 9 6 -0.001309281 0.000202697 0.000737954 10 1 0.000281341 0.000419487 0.000026367 11 1 0.000136097 0.000154018 -0.000507747 12 6 0.001425353 0.000001008 -0.000800587 13 1 -0.000123316 0.000000076 0.000603188 14 6 -0.001309689 -0.000203224 0.000738077 15 1 0.000281508 -0.000419303 0.000026695 16 1 0.000136321 -0.000154765 -0.000508077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425402 RMS 0.000604335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852500 RMS 0.000268324 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 0.00870 0.01045 0.01195 Eigenvalues --- 0.01538 0.02505 0.02618 0.03855 0.03976 Eigenvalues --- 0.04155 0.04306 0.05332 0.05404 0.05425 Eigenvalues --- 0.05602 0.05681 0.05842 0.06158 0.06822 Eigenvalues --- 0.06979 0.07271 0.08305 0.10888 0.11919 Eigenvalues --- 0.13765 0.14640 0.15257 0.37517 0.37935 Eigenvalues --- 0.37977 0.38166 0.38194 0.38297 0.38313 Eigenvalues --- 0.38518 0.38599 0.38671 0.38938 0.45577 Eigenvalues --- 0.49266 0.51548 Eigenvectors required to have negative eigenvalues: R4 R9 D38 D16 D2 1 0.56631 -0.56628 -0.11119 -0.11119 -0.11119 D34 D41 D19 D33 D1 1 -0.11119 -0.10801 -0.10801 -0.10800 -0.10800 RFO step: Lambda0=9.993290917D-13 Lambda=-1.32392208D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00572195 RMS(Int)= 0.00006900 Iteration 2 RMS(Cart)= 0.00004974 RMS(Int)= 0.00004956 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R2 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R3 2.65372 0.00085 0.00000 0.00502 0.00502 2.65875 R4 3.77319 -0.00027 0.00000 -0.04555 -0.04555 3.72764 R5 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R6 2.65372 0.00085 0.00000 0.00503 0.00503 2.65875 R7 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R8 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R9 3.77318 -0.00027 0.00000 -0.04555 -0.04555 3.72763 R10 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R11 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R12 2.65372 0.00085 0.00000 0.00502 0.00502 2.65875 R13 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R14 2.65372 0.00085 0.00000 0.00503 0.00503 2.65875 R15 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R16 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 A1 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 A2 2.06943 0.00002 0.00000 -0.00449 -0.00457 2.06486 A3 1.77952 0.00009 0.00000 0.00648 0.00648 1.78601 A4 2.06368 -0.00007 0.00000 -0.00407 -0.00420 2.05947 A5 1.69501 0.00005 0.00000 0.00915 0.00916 1.70416 A6 1.79881 0.00008 0.00000 0.00853 0.00855 1.80736 A7 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A8 2.09823 0.00004 0.00000 -0.00392 -0.00405 2.09418 A9 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A10 2.06944 0.00002 0.00000 -0.00450 -0.00458 2.06486 A11 2.06367 -0.00007 0.00000 -0.00407 -0.00420 2.05947 A12 1.79879 0.00008 0.00000 0.00854 0.00856 1.80735 A13 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 A14 1.77952 0.00009 0.00000 0.00648 0.00649 1.78601 A15 1.69501 0.00005 0.00000 0.00914 0.00915 1.70417 A16 1.77952 0.00009 0.00000 0.00648 0.00648 1.78601 A17 1.69501 0.00005 0.00000 0.00915 0.00916 1.70416 A18 1.79881 0.00008 0.00000 0.00853 0.00855 1.80736 A19 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 A20 2.06943 0.00002 0.00000 -0.00449 -0.00457 2.06486 A21 2.06368 -0.00007 0.00000 -0.00407 -0.00420 2.05947 A22 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A23 2.09823 0.00004 0.00000 -0.00392 -0.00405 2.09418 A24 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A25 1.79879 0.00008 0.00000 0.00854 0.00856 1.80735 A26 1.77952 0.00009 0.00000 0.00648 0.00649 1.78601 A27 1.69501 0.00005 0.00000 0.00914 0.00915 1.70417 A28 2.06944 0.00002 0.00000 -0.00450 -0.00458 2.06486 A29 2.06367 -0.00007 0.00000 -0.00407 -0.00420 2.05947 A30 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 D1 0.37124 0.00025 0.00000 0.02033 0.02030 0.39154 D2 3.10350 -0.00001 0.00000 -0.00343 -0.00344 3.10006 D3 2.86301 -0.00002 0.00000 -0.00603 -0.00600 2.85701 D4 -0.68792 -0.00027 0.00000 -0.02979 -0.02974 -0.71765 D5 -1.57703 0.00007 0.00000 0.00867 0.00867 -1.56836 D6 1.15523 -0.00019 0.00000 -0.01509 -0.01507 1.14016 D7 1.02773 -0.00006 0.00000 0.00086 0.00085 1.02858 D8 -0.98525 -0.00001 0.00000 0.00336 0.00337 -0.98189 D9 -3.10112 0.00003 0.00000 0.00208 0.00208 -3.09904 D10 -0.98525 -0.00001 0.00000 0.00336 0.00337 -0.98189 D11 -2.99824 0.00005 0.00000 0.00586 0.00589 -2.99235 D12 1.16908 0.00008 0.00000 0.00458 0.00460 1.17368 D13 -3.10112 0.00003 0.00000 0.00208 0.00208 -3.09904 D14 1.16908 0.00008 0.00000 0.00458 0.00460 1.17368 D15 -0.94679 0.00012 0.00000 0.00330 0.00332 -0.94347 D16 -3.10353 0.00001 0.00000 0.00345 0.00346 -3.10006 D17 0.68788 0.00027 0.00000 0.02982 0.02977 0.71764 D18 -1.15527 0.00019 0.00000 0.01512 0.01510 -1.14017 D19 -0.37127 -0.00025 0.00000 -0.02031 -0.02028 -0.39154 D20 -2.86305 0.00002 0.00000 0.00606 0.00603 -2.85702 D21 1.57699 -0.00007 0.00000 -0.00864 -0.00864 1.56835 D22 0.94687 -0.00012 0.00000 -0.00337 -0.00338 0.94348 D23 3.10120 -0.00003 0.00000 -0.00215 -0.00215 3.09905 D24 -1.16899 -0.00008 0.00000 -0.00465 -0.00467 -1.17367 D25 3.10120 -0.00003 0.00000 -0.00215 -0.00215 3.09905 D26 -1.02765 0.00006 0.00000 -0.00093 -0.00091 -1.02856 D27 0.98534 0.00001 0.00000 -0.00343 -0.00344 0.98190 D28 -1.16899 -0.00008 0.00000 -0.00465 -0.00467 -1.17367 D29 0.98534 0.00001 0.00000 -0.00343 -0.00344 0.98190 D30 2.99833 -0.00005 0.00000 -0.00594 -0.00596 2.99237 D31 -1.57703 0.00007 0.00000 0.00867 0.00867 -1.56836 D32 1.15523 -0.00019 0.00000 -0.01509 -0.01507 1.14016 D33 0.37124 0.00025 0.00000 0.02033 0.02030 0.39154 D34 3.10350 -0.00001 0.00000 -0.00343 -0.00344 3.10006 D35 2.86301 -0.00002 0.00000 -0.00603 -0.00600 2.85701 D36 -0.68792 -0.00027 0.00000 -0.02979 -0.02974 -0.71765 D37 -1.15527 0.00019 0.00000 0.01512 0.01510 -1.14017 D38 -3.10353 0.00001 0.00000 0.00344 0.00346 -3.10006 D39 0.68788 0.00027 0.00000 0.02982 0.02977 0.71764 D40 1.57699 -0.00007 0.00000 -0.00864 -0.00864 1.56835 D41 -0.37127 -0.00025 0.00000 -0.02031 -0.02028 -0.39154 D42 -2.86305 0.00002 0.00000 0.00606 0.00603 -2.85702 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.022194 0.001800 NO RMS Displacement 0.005715 0.001200 NO Predicted change in Energy=-6.702203D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.954817 1.218380 0.247172 2 1 0 -1.311386 2.145360 -0.201535 3 1 0 -0.825323 1.298812 1.324977 4 6 0 -1.429794 0.000000 -0.271915 5 1 0 -1.814207 -0.000004 -1.292517 6 6 0 -0.954814 -1.218376 0.247179 7 1 0 -1.311386 -2.145360 -0.201517 8 1 0 -0.825314 -1.298797 1.324984 9 6 0 0.954817 1.218380 -0.247172 10 1 0 1.311386 2.145360 0.201534 11 1 0 0.825323 1.298812 -1.324977 12 6 0 1.429794 0.000000 0.271915 13 1 0 1.814207 -0.000003 1.292517 14 6 0 0.954814 -1.218376 -0.247179 15 1 0 1.311385 -2.145360 0.201517 16 1 0 0.825314 -1.298798 -1.324984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089849 0.000000 3 H 1.088532 1.811943 0.000000 4 C 1.406949 2.149777 2.145312 0.000000 5 H 2.143280 2.458791 3.084816 1.090596 0.000000 6 C 2.436756 3.412214 2.741286 1.406949 2.143280 7 H 3.412215 4.290720 3.798521 2.149778 2.458793 8 H 2.741283 3.798519 2.597609 2.145311 3.084816 9 C 1.972581 2.448887 2.376346 2.677953 3.200734 10 H 2.448887 2.653563 2.558182 3.512946 4.074814 11 H 2.376346 2.558182 3.122001 2.807384 2.941954 12 C 2.677953 3.512946 2.807384 2.910841 3.601526 13 H 3.200734 4.074813 2.941954 3.601526 4.455086 14 C 3.135100 4.056164 3.460751 2.677948 3.200725 15 H 4.056168 5.044964 4.205949 3.512944 4.074803 16 H 3.460740 4.205930 4.061339 2.807373 2.941937 6 7 8 9 10 6 C 0.000000 7 H 1.089849 0.000000 8 H 1.088532 1.811944 0.000000 9 C 3.135100 4.056168 3.460740 0.000000 10 H 4.056164 5.044964 4.205930 1.089849 0.000000 11 H 3.460751 4.205949 4.061339 1.088532 1.811943 12 C 2.677948 3.512944 2.807372 1.406949 2.149777 13 H 3.200725 4.074803 2.941936 2.143280 2.458791 14 C 1.972579 2.448887 2.376346 2.436755 3.412214 15 H 2.448887 2.653557 2.558189 3.412215 4.290720 16 H 2.376346 2.558189 3.122003 2.741283 3.798519 11 12 13 14 15 11 H 0.000000 12 C 2.145312 0.000000 13 H 3.084816 1.090596 0.000000 14 C 2.741286 1.406949 2.143280 0.000000 15 H 3.798521 2.149778 2.458793 1.089849 0.000000 16 H 2.597609 2.145311 3.084816 1.088532 1.811944 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 0.952931 1.218378 -0.254347 2 1 0 1.312865 2.145358 0.191665 3 1 0 0.815334 1.298810 -1.331148 4 6 0 1.431799 -0.000002 0.261153 5 1 0 1.823878 -0.000005 1.278834 6 6 0 0.952928 -1.218377 -0.254354 7 1 0 1.312864 -2.145362 0.191647 8 1 0 0.815324 -1.298799 -1.331155 9 6 0 -0.952930 1.218378 0.254347 10 1 0 -1.312864 2.145358 -0.191665 11 1 0 -0.815334 1.298810 1.331148 12 6 0 -1.431799 -0.000001 -0.261153 13 1 0 -1.823878 -0.000005 -1.278834 14 6 0 -0.952928 -1.218377 0.254354 15 1 0 -1.312864 -2.145361 -0.191647 16 1 0 -0.815324 -1.298799 1.331155 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155605 4.0608332 2.4562927 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 230.5410454183 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\jx1011\Desktop\CHAIR2 BBB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001255 0.000000 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) = -234.556981105 A.U. after 9 cycles NFock= 9 Conv=0.87D-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 0.000193291 0.000158981 -0.000018167 2 1 0.000004469 -0.000019452 0.000028881 3 1 -0.000030686 0.000027952 -0.000018553 4 6 -0.000188702 -0.000000013 -0.000058186 5 1 0.000060163 -0.000000002 0.000033216 6 6 0.000193449 -0.000158875 -0.000018220 7 1 0.000004492 0.000019493 0.000028805 8 1 -0.000030804 -0.000028085 -0.000018558 9 6 -0.000193404 0.000159102 0.000018118 10 1 -0.000004459 -0.000019452 -0.000028866 11 1 0.000030704 0.000027941 0.000018558 12 6 0.000188856 -0.000000014 0.000058194 13 1 -0.000060147 -0.000000002 -0.000033171 14 6 -0.000193560 -0.000158986 0.000018177 15 1 -0.000004481 0.000019485 -0.000028785 16 1 0.000030819 -0.000028072 0.000018556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193560 RMS 0.000085731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170969 RMS 0.000043405 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 0.00778 0.01001 0.01195 Eigenvalues --- 0.01536 0.02505 0.02618 0.03853 0.03974 Eigenvalues --- 0.04153 0.04304 0.05331 0.05402 0.05425 Eigenvalues --- 0.05599 0.05679 0.05841 0.06159 0.06818 Eigenvalues --- 0.06976 0.07269 0.08307 0.10878 0.11897 Eigenvalues --- 0.13751 0.14631 0.15245 0.37514 0.37935 Eigenvalues --- 0.37977 0.38166 0.38194 0.38297 0.38313 Eigenvalues --- 0.38522 0.38599 0.38671 0.38938 0.45574 Eigenvalues --- 0.49265 0.51420 Eigenvectors required to have negative eigenvalues: R4 R9 D38 D16 D2 1 0.56666 -0.56664 -0.11050 -0.11050 -0.11050 D34 D41 D19 D33 D1 1 -0.11050 -0.10716 -0.10716 -0.10715 -0.10715 RFO step: Lambda0=2.135548682D-13 Lambda=-3.94395448D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132095 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R2 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R3 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R4 3.72764 -0.00010 0.00000 -0.00951 -0.00951 3.71812 R5 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R6 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R7 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R8 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R9 3.72763 -0.00010 0.00000 -0.00951 -0.00951 3.71812 R10 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R11 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R12 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R13 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R14 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R15 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R16 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 A1 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A2 2.06486 0.00002 0.00000 -0.00094 -0.00094 2.06392 A3 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A4 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A5 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A6 1.80736 -0.00001 0.00000 0.00140 0.00140 1.80876 A7 2.05360 -0.00002 0.00000 -0.00047 -0.00047 2.05313 A8 2.09418 0.00003 0.00000 -0.00061 -0.00061 2.09357 A9 2.05360 -0.00002 0.00000 -0.00047 -0.00047 2.05313 A10 2.06486 0.00002 0.00000 -0.00094 -0.00095 2.06392 A11 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A12 1.80735 -0.00001 0.00000 0.00140 0.00140 1.80876 A13 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A14 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A15 1.70417 0.00002 0.00000 0.00190 0.00190 1.70606 A16 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A17 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A18 1.80736 -0.00001 0.00000 0.00140 0.00140 1.80876 A19 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A20 2.06486 0.00002 0.00000 -0.00094 -0.00094 2.06392 A21 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A22 2.05360 -0.00002 0.00000 -0.00047 -0.00047 2.05313 A23 2.09418 0.00003 0.00000 -0.00061 -0.00061 2.09357 A24 2.05360 -0.00002 0.00000 -0.00047 -0.00047 2.05313 A25 1.80735 -0.00001 0.00000 0.00140 0.00140 1.80876 A26 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A27 1.70417 0.00002 0.00000 0.00190 0.00190 1.70606 A28 2.06486 0.00002 0.00000 -0.00094 -0.00095 2.06392 A29 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A30 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 D1 0.39154 0.00002 0.00000 0.00327 0.00327 0.39481 D2 3.10006 0.00000 0.00000 -0.00074 -0.00074 3.09932 D3 2.85701 0.00000 0.00000 -0.00140 -0.00140 2.85561 D4 -0.71765 -0.00002 0.00000 -0.00541 -0.00541 -0.72306 D5 -1.56836 0.00002 0.00000 0.00151 0.00151 -1.56685 D6 1.14016 0.00000 0.00000 -0.00250 -0.00250 1.13766 D7 1.02858 -0.00001 0.00000 0.00065 0.00065 1.02923 D8 -0.98189 0.00000 0.00000 0.00111 0.00111 -0.98077 D9 -3.09904 0.00001 0.00000 0.00064 0.00064 -3.09840 D10 -0.98189 0.00000 0.00000 0.00111 0.00111 -0.98077 D11 -2.99235 0.00002 0.00000 0.00157 0.00157 -2.99078 D12 1.17368 0.00002 0.00000 0.00110 0.00110 1.17478 D13 -3.09904 0.00001 0.00000 0.00064 0.00064 -3.09840 D14 1.17368 0.00002 0.00000 0.00110 0.00110 1.17478 D15 -0.94347 0.00003 0.00000 0.00062 0.00063 -0.94284 D16 -3.10006 0.00000 0.00000 0.00074 0.00074 -3.09932 D17 0.71764 0.00002 0.00000 0.00542 0.00542 0.72306 D18 -1.14017 0.00000 0.00000 0.00250 0.00250 -1.13766 D19 -0.39154 -0.00002 0.00000 -0.00327 -0.00327 -0.39481 D20 -2.85702 0.00000 0.00000 0.00141 0.00141 -2.85561 D21 1.56835 -0.00002 0.00000 -0.00151 -0.00151 1.56685 D22 0.94348 -0.00003 0.00000 -0.00064 -0.00064 0.94284 D23 3.09905 -0.00001 0.00000 -0.00066 -0.00066 3.09840 D24 -1.17367 -0.00002 0.00000 -0.00111 -0.00112 -1.17478 D25 3.09905 -0.00001 0.00000 -0.00066 -0.00066 3.09840 D26 -1.02856 0.00001 0.00000 -0.00067 -0.00067 -1.02923 D27 0.98190 -0.00001 0.00000 -0.00113 -0.00113 0.98077 D28 -1.17367 -0.00002 0.00000 -0.00111 -0.00112 -1.17478 D29 0.98190 -0.00001 0.00000 -0.00113 -0.00113 0.98077 D30 2.99237 -0.00002 0.00000 -0.00159 -0.00159 2.99078 D31 -1.56836 0.00002 0.00000 0.00151 0.00151 -1.56685 D32 1.14016 0.00000 0.00000 -0.00250 -0.00250 1.13766 D33 0.39154 0.00002 0.00000 0.00327 0.00327 0.39481 D34 3.10006 0.00000 0.00000 -0.00074 -0.00074 3.09932 D35 2.85701 0.00000 0.00000 -0.00140 -0.00140 2.85561 D36 -0.71765 -0.00002 0.00000 -0.00541 -0.00541 -0.72306 D37 -1.14017 0.00000 0.00000 0.00250 0.00250 -1.13766 D38 -3.10006 0.00000 0.00000 0.00074 0.00074 -3.09932 D39 0.71764 0.00002 0.00000 0.00542 0.00542 0.72306 D40 1.56835 -0.00002 0.00000 -0.00151 -0.00151 1.56685 D41 -0.39154 -0.00002 0.00000 -0.00327 -0.00327 -0.39481 D42 -2.85702 0.00000 0.00000 0.00141 0.00141 -2.85561 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004693 0.001800 NO RMS Displacement 0.001321 0.001200 NO Predicted change in Energy=-1.971945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952333 1.218637 0.246722 2 1 0 -1.310098 2.145267 -0.201838 3 1 0 -0.824695 1.299898 1.324747 4 6 0 -1.429299 0.000002 -0.271425 5 1 0 -1.813094 0.000002 -1.292197 6 6 0 -0.952333 -1.218633 0.246722 7 1 0 -1.310098 -2.145263 -0.201837 8 1 0 -0.824694 -1.299894 1.324747 9 6 0 0.952333 1.218637 -0.246722 10 1 0 1.310098 2.145267 0.201838 11 1 0 0.824694 1.299898 -1.324747 12 6 0 1.429299 0.000002 0.271425 13 1 0 1.813094 0.000002 1.292197 14 6 0 0.952333 -1.218633 -0.246722 15 1 0 1.310098 -2.145263 0.201837 16 1 0 0.824694 -1.299894 -1.324747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811277 0.000000 4 C 1.407496 2.149701 2.145470 0.000000 5 H 2.143420 2.458465 3.084649 1.090539 0.000000 6 C 2.437270 3.412481 2.742522 1.407496 2.143421 7 H 3.412481 4.290530 3.799370 2.149701 2.458465 8 H 2.742522 3.799370 2.599792 2.145470 3.084649 9 C 1.967547 2.445251 2.373593 2.675416 3.197761 10 H 2.445251 2.651110 2.555957 3.511472 4.072914 11 H 2.373593 2.555957 3.120945 2.807081 2.940870 12 C 2.675417 3.511473 2.807081 2.909685 3.599726 13 H 3.197761 4.072915 2.940870 3.599726 4.452901 14 C 3.132335 4.054187 3.459818 2.675416 3.197761 15 H 4.054187 5.043514 4.205639 3.511472 4.072914 16 H 3.459818 4.205639 4.061923 2.807081 2.940870 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811277 0.000000 9 C 3.132335 4.054187 3.459818 0.000000 10 H 4.054187 5.043514 4.205639 1.089883 0.000000 11 H 3.459818 4.205639 4.061923 1.088592 1.811278 12 C 2.675417 3.511473 2.807081 1.407496 2.149701 13 H 3.197761 4.072914 2.940870 2.143421 2.458465 14 C 1.967547 2.445251 2.373593 2.437270 3.412481 15 H 2.445251 2.651110 2.555957 3.412481 4.290530 16 H 2.373593 2.555957 3.120945 2.742522 3.799370 11 12 13 14 15 11 H 0.000000 12 C 2.145470 0.000000 13 H 3.084649 1.090539 0.000000 14 C 2.742522 1.407496 2.143421 0.000000 15 H 3.799370 2.149701 2.458465 1.089883 0.000000 16 H 2.599792 2.145470 3.084649 1.088592 1.811277 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 0.950364 1.218635 -0.254200 2 1 0 1.311644 2.145265 0.191534 3 1 0 0.814256 1.299896 -1.331188 4 6 0 1.431388 0.000000 0.260182 5 1 0 1.823195 0.000000 1.277906 6 6 0 0.950364 -1.218635 -0.254200 7 1 0 1.311644 -2.145265 0.191533 8 1 0 0.814256 -1.299896 -1.331188 9 6 0 -0.950364 1.218635 0.254200 10 1 0 -1.311644 2.145265 -0.191534 11 1 0 -0.814256 1.299896 1.331188 12 6 0 -1.431389 0.000000 -0.260182 13 1 0 -1.823195 0.000000 -1.277906 14 6 0 -0.950364 -1.218635 0.254200 15 1 0 -1.311644 -2.145265 -0.191534 16 1 0 -0.814256 -1.299896 1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147754 4.0709051 2.4592521 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 230.6276292892 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\jx1011\Desktop\CHAIR2 BBB.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000231 0.000000 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 8 cycles NFock= 8 Conv=0.54D-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 0.000001761 0.000025171 0.000014403 2 1 0.000002281 -0.000005998 -0.000001071 3 1 -0.000004197 -0.000000395 -0.000007451 4 6 -0.000016388 0.000000011 -0.000034890 5 1 0.000005163 -0.000000008 0.000007360 6 6 0.000001759 -0.000025150 0.000014385 7 1 0.000002277 0.000005978 -0.000001077 8 1 -0.000004198 0.000000391 -0.000007442 9 6 -0.000001659 0.000025085 -0.000014365 10 1 -0.000002292 -0.000006001 0.000001056 11 1 0.000004182 -0.000000384 0.000007448 12 6 0.000016252 0.000000021 0.000034890 13 1 -0.000005176 -0.000000010 -0.000007400 14 6 -0.000001659 -0.000025069 -0.000014348 15 1 -0.000002288 0.000005978 0.000001063 16 1 0.000004183 0.000000381 0.000007438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034890 RMS 0.000012036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022507 RMS 0.000005484 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 --- -0.03854 0.00489 0.00788 0.01005 0.01194 Eigenvalues --- 0.01537 0.02505 0.02618 0.03853 0.03974 Eigenvalues --- 0.04152 0.04304 0.05330 0.05401 0.05424 Eigenvalues --- 0.05599 0.05678 0.05840 0.06155 0.06817 Eigenvalues --- 0.06976 0.07268 0.08298 0.10877 0.11893 Eigenvalues --- 0.13748 0.14629 0.15243 0.37513 0.37935 Eigenvalues --- 0.37961 0.38166 0.38194 0.38296 0.38313 Eigenvalues --- 0.38513 0.38599 0.38671 0.38938 0.45573 Eigenvalues --- 0.49265 0.51433 Eigenvectors required to have negative eigenvalues: R4 R9 D38 D16 D2 1 -0.56672 0.56670 0.11037 0.11037 0.11037 D34 D41 D19 D33 D1 1 0.11037 0.10701 0.10701 0.10700 0.10700 RFO step: Lambda0=6.938893904D-18 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002417 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 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R4 3.71812 0.00000 0.00000 0.00011 0.00011 3.71824 R5 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R6 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 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 0.00000 0.00000 0.00011 0.00011 3.71824 R10 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R11 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R13 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R14 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 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 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A8 2.09357 0.00000 0.00000 0.00000 0.00000 2.09356 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 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A17 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A21 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A22 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A23 2.09357 0.00000 0.00000 0.00000 0.00000 2.09356 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 -0.00001 -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 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D2 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D3 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D4 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D5 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D6 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D7 1.02923 0.00000 0.00000 0.00002 0.00002 1.02926 D8 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D9 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D10 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D11 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99079 D12 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D13 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D14 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D15 -0.94284 0.00000 0.00000 -0.00002 -0.00002 -0.94286 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 0.00005 0.00005 -0.39476 D20 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D21 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D22 0.94284 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 -0.00002 -0.00002 -1.02926 D27 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D28 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D29 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D30 2.99078 0.00000 0.00000 0.00002 0.00002 2.99079 D31 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D32 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D33 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D34 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D35 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D36 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 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 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D41 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D42 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.429451D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4075 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4944 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2537 -DE/DX = 0.0 ! ! A3 A(2,1,9) 102.3892 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9645 -DE/DX = 0.0 ! ! A5 A(3,1,9) 97.7501 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.6341 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6354 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9525 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(4,6,8) 117.9645 -DE/DX = 0.0 ! ! A12 A(4,6,14) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,14) 102.3892 -DE/DX = 0.0 ! ! A15 A(8,6,14) 97.7501 -DE/DX = 0.0 ! ! A16 A(1,9,10) 102.3893 -DE/DX = 0.0 ! ! A17 A(1,9,11) 97.7501 -DE/DX = 0.0 ! ! A18 A(1,9,12) 103.6341 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2537 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9645 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6354 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9525 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6354 -DE/DX = 0.0 ! ! A25 A(6,14,12) 103.6341 -DE/DX = 0.0 ! ! A26 A(6,14,15) 102.3893 -DE/DX = 0.0 ! ! A27 A(6,14,16) 97.7501 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(12,14,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 22.621 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.5779 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 163.6146 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -41.4284 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -89.7737 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 65.1833 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 58.9706 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.1942 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.5252 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.1942 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -171.3589 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 67.3101 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.5252 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 67.3101 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.0209 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.5779 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 41.4284 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -65.1833 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -22.621 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -163.6146 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 89.7737 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.021 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.5252 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -67.31 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.5252 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -58.9706 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.1942 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -67.31 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1942 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 171.359 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -89.7737 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 65.1832 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 22.621 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.5779 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 163.6146 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -41.4285 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -65.1833 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.5779 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 41.4285 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 89.7737 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.621 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -163.6146 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.952333 1.218637 0.246722 2 1 0 -1.310098 2.145267 -0.201838 3 1 0 -0.824695 1.299898 1.324747 4 6 0 -1.429299 0.000002 -0.271425 5 1 0 -1.813094 0.000002 -1.292197 6 6 0 -0.952333 -1.218633 0.246722 7 1 0 -1.310098 -2.145263 -0.201837 8 1 0 -0.824694 -1.299894 1.324747 9 6 0 0.952333 1.218637 -0.246722 10 1 0 1.310098 2.145267 0.201838 11 1 0 0.824694 1.299898 -1.324747 12 6 0 1.429299 0.000002 0.271425 13 1 0 1.813094 0.000002 1.292197 14 6 0 0.952333 -1.218633 -0.246722 15 1 0 1.310098 -2.145263 0.201837 16 1 0 0.824694 -1.299894 -1.324747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811277 0.000000 4 C 1.407496 2.149701 2.145470 0.000000 5 H 2.143420 2.458465 3.084649 1.090539 0.000000 6 C 2.437270 3.412481 2.742522 1.407496 2.143421 7 H 3.412481 4.290530 3.799370 2.149701 2.458465 8 H 2.742522 3.799370 2.599792 2.145470 3.084649 9 C 1.967547 2.445251 2.373593 2.675416 3.197761 10 H 2.445251 2.651110 2.555957 3.511472 4.072914 11 H 2.373593 2.555957 3.120945 2.807081 2.940870 12 C 2.675417 3.511473 2.807081 2.909685 3.599726 13 H 3.197761 4.072915 2.940870 3.599726 4.452901 14 C 3.132335 4.054187 3.459818 2.675416 3.197761 15 H 4.054187 5.043514 4.205639 3.511472 4.072914 16 H 3.459818 4.205639 4.061923 2.807081 2.940870 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811277 0.000000 9 C 3.132335 4.054187 3.459818 0.000000 10 H 4.054187 5.043514 4.205639 1.089883 0.000000 11 H 3.459818 4.205639 4.061923 1.088592 1.811278 12 C 2.675417 3.511473 2.807081 1.407496 2.149701 13 H 3.197761 4.072914 2.940870 2.143421 2.458465 14 C 1.967547 2.445251 2.373593 2.437270 3.412481 15 H 2.445251 2.651110 2.555957 3.412481 4.290530 16 H 2.373593 2.555957 3.120945 2.742522 3.799370 11 12 13 14 15 11 H 0.000000 12 C 2.145470 0.000000 13 H 3.084649 1.090539 0.000000 14 C 2.742522 1.407496 2.143421 0.000000 15 H 3.799370 2.149701 2.458465 1.089883 0.000000 16 H 2.599792 2.145470 3.084649 1.088592 1.811277 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 0.950364 1.218635 -0.254200 2 1 0 1.311644 2.145265 0.191534 3 1 0 0.814256 1.299896 -1.331188 4 6 0 1.431388 0.000000 0.260182 5 1 0 1.823195 0.000000 1.277906 6 6 0 0.950364 -1.218635 -0.254200 7 1 0 1.311644 -2.145265 0.191533 8 1 0 0.814256 -1.299896 -1.331188 9 6 0 -0.950364 1.218635 0.254200 10 1 0 -1.311644 2.145265 -0.191534 11 1 0 -0.814256 1.299896 1.331188 12 6 0 -1.431389 0.000000 -0.260182 13 1 0 -1.823195 0.000000 -1.277906 14 6 0 -0.950364 -1.218635 0.254200 15 1 0 -1.311644 -2.145265 -0.191534 16 1 0 -0.814256 -1.299896 1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147754 4.0709051 2.4592521 ********************************************************************** 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 -- 1.17992 1.22315 1.24482 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 2.04005 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 2.47295 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 0.359563 0.375396 0.552866 -0.053272 -0.047609 2 H 0.359563 0.577363 -0.041723 -0.028095 -0.007270 0.005478 3 H 0.375396 -0.041723 0.575623 -0.033089 0.005619 -0.008052 4 C 0.552866 -0.028095 -0.033089 4.831591 0.377856 0.552866 5 H -0.053272 -0.007270 0.005619 0.377856 0.616932 -0.053272 6 C -0.047609 0.005478 -0.008052 0.552866 -0.053272 5.092113 7 H 0.005478 -0.000204 -0.000122 -0.028095 -0.007270 0.359563 8 H -0.008052 -0.000122 0.004809 -0.033089 0.005619 0.375396 9 C 0.148781 -0.009392 -0.023416 -0.040062 -0.001121 -0.021657 10 H -0.009392 -0.000788 -0.002091 0.002172 -0.000048 0.000565 11 H -0.023416 -0.002091 0.002412 -0.007663 0.001524 -0.000150 12 C -0.040062 0.002172 -0.007663 -0.055274 -0.000547 -0.040062 13 H -0.001121 -0.000048 0.001524 -0.000547 0.000027 -0.001121 14 C -0.021657 0.000565 -0.000150 -0.040062 -0.001121 0.148781 15 H 0.000565 -0.000002 -0.000044 0.002172 -0.000048 -0.009392 16 H -0.000150 -0.000044 0.000066 -0.007663 0.001524 -0.023416 7 8 9 10 11 12 1 C 0.005478 -0.008052 0.148781 -0.009392 -0.023416 -0.040062 2 H -0.000204 -0.000122 -0.009392 -0.000788 -0.002091 0.002172 3 H -0.000122 0.004809 -0.023416 -0.002091 0.002412 -0.007663 4 C -0.028095 -0.033089 -0.040062 0.002172 -0.007663 -0.055274 5 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 6 C 0.359563 0.375396 -0.021657 0.000565 -0.000150 -0.040062 7 H 0.577363 -0.041723 0.000565 -0.000002 -0.000044 0.002172 8 H -0.041723 0.575623 -0.000150 -0.000044 0.000066 -0.007663 9 C 0.000565 -0.000150 5.092113 0.359563 0.375396 0.552866 10 H -0.000002 -0.000044 0.359563 0.577363 -0.041723 -0.028095 11 H -0.000044 0.000066 0.375396 -0.041723 0.575623 -0.033089 12 C 0.002172 -0.007663 0.552866 -0.028095 -0.033089 4.831591 13 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377856 14 C -0.009392 -0.023416 -0.047609 0.005478 -0.008052 0.552866 15 H -0.000788 -0.002091 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.002091 0.002412 -0.008052 -0.000122 0.004809 -0.033089 13 14 15 16 1 C -0.001121 -0.021657 0.000565 -0.000150 2 H -0.000048 0.000565 -0.000002 -0.000044 3 H 0.001524 -0.000150 -0.000044 0.000066 4 C -0.000547 -0.040062 0.002172 -0.007663 5 H 0.000027 -0.001121 -0.000048 0.001524 6 C -0.001121 0.148781 -0.009392 -0.023416 7 H -0.000048 -0.009392 -0.000788 -0.002091 8 H 0.001524 -0.023416 -0.002091 0.002412 9 C -0.053272 -0.047609 0.005478 -0.008052 10 H -0.007270 0.005478 -0.000204 -0.000122 11 H 0.005619 -0.008052 -0.000122 0.004809 12 C 0.377856 0.552866 -0.028095 -0.033089 13 H 0.616932 -0.053272 -0.007270 0.005619 14 C -0.053272 5.092113 0.359563 0.375396 15 H -0.007270 0.359563 0.577363 -0.041723 16 H 0.005619 0.375396 -0.041723 0.575623 Mulliken charges: 1 1 C -0.330029 2 H 0.144637 3 H 0.150901 4 C -0.045884 5 H 0.114868 6 C -0.330029 7 H 0.144637 8 H 0.150901 9 C -0.330029 10 H 0.144637 11 H 0.150901 12 C -0.045884 13 H 0.114868 14 C -0.330029 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 -0.034492 4 C 0.068984 6 C -0.034492 9 C -0.034492 12 C 0.068984 14 C -0.034492 Electronic spatial extent (au): = 571.0630 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= -42.3973 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 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= -386.0149 YYYY= -319.8186 ZZZZ= -91.2956 XXXY= 0.0000 XXXZ= 10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6283 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276292892D+02 E-N=-1.003390407804D+03 KE= 2.321956848194D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RB3LYP|6-31G(d)|C6H10|JX1011|02-Dec -2013|0||# opt=(calcfc,ts,modredundant,noeigen) freq b3lyp/6-31g(d) ge om=connectivity||Title Card Required||0,1|C,-0.952333242,1.2186367466, 0.2467217547|H,-1.3100984863,2.1452668939,-0.2018376806|H,-0.824694548 ,1.299897817,1.3247468054|C,-1.4292990698,0.0000016859,-0.2714247675|H ,-1.8130937275,0.0000016291,-1.2921970267|C,-0.9523332019,-1.218633246 1,0.2467220244|H,-1.310098495,-2.1452634672,-0.2018371489|H,-0.8246943 531,-1.2998940191,1.3247470649|C,0.9523329186,1.2186368141,-0.24672184 35|H,1.3100982858,2.1452669272,0.2018376253|H,0.8246943257,1.299897853 7,-1.3247469016|C,1.4292992288,0.0000017071,0.2714245686|H,1.813094037 5,0.0000017691,1.292196842|C,0.9523328811,-1.2186333552,-0.2467218865| H,1.3100983064,-2.1452634532,0.201837488|H,0.8246941398,-1.2998942932, -1.3247469177||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD= 5.399e-009|RMSF=1.204e-005|Dipole=-0.0000006,0.,0.|Quadrupole=-3.21548 02,1.9222807,1.2931995,0.0000005,1.2067009,0.|PG=C01 [X(C6H10)]||@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 2 minutes 1.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 12:33:36 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\jx1011\Desktop\CHAIR2 BBB.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.952333242,1.2186367466,0.2467217547 H,0,-1.3100984863,2.1452668939,-0.2018376806 H,0,-0.824694548,1.299897817,1.3247468054 C,0,-1.4292990698,0.0000016859,-0.2714247675 H,0,-1.8130937275,0.0000016291,-1.2921970267 C,0,-0.9523332019,-1.2186332461,0.2467220244 H,0,-1.310098495,-2.1452634672,-0.2018371489 H,0,-0.8246943531,-1.2998940191,1.3247470649 C,0,0.9523329186,1.2186368141,-0.2467218435 H,0,1.3100982858,2.1452669272,0.2018376253 H,0,0.8246943257,1.2998978537,-1.3247469016 C,0,1.4292992288,0.0000017071,0.2714245686 H,0,1.8130940375,0.0000017691,1.292196842 C,0,0.9523328811,-1.2186333552,-0.2467218865 H,0,1.3100983064,-2.1452634532,0.201837488 H,0,0.8246941398,-1.2998942932,-1.3247469177 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4075 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.4075 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4944 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2537 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 102.3892 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.9645 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 97.7501 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 103.6341 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.6354 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.9525 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.6354 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.2537 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 117.9645 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 102.3892 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 97.7501 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 102.3893 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 97.7501 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 103.6341 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.4945 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.2537 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 117.9645 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.6354 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 119.9525 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.6354 calculate D2E/DX2 analytically ! ! A25 A(6,14,12) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 102.3893 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 97.7501 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.2537 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 117.9645 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 22.621 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 177.5779 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 163.6146 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -41.4284 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -89.7737 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 65.1833 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) 58.9706 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.1942 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) -177.5252 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.1942 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) -171.3589 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) 67.3101 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) -177.5252 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) 67.3101 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.0209 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.5779 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 41.4284 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) -65.1833 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -22.621 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -163.6146 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,14) 89.7737 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.021 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,15) 177.5252 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,16) -67.31 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,12) 177.5252 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -58.9706 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.1942 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) -67.31 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.1942 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 171.359 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) -89.7737 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) 65.1832 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 22.621 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) 177.5779 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 163.6146 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -41.4285 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,6) -65.1833 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -177.5779 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 41.4285 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,6) 89.7737 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -22.621 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -163.6146 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 -0.952333 1.218637 0.246722 2 1 0 -1.310098 2.145267 -0.201838 3 1 0 -0.824695 1.299898 1.324747 4 6 0 -1.429299 0.000002 -0.271425 5 1 0 -1.813094 0.000002 -1.292197 6 6 0 -0.952333 -1.218633 0.246722 7 1 0 -1.310098 -2.145263 -0.201837 8 1 0 -0.824694 -1.299894 1.324747 9 6 0 0.952333 1.218637 -0.246722 10 1 0 1.310098 2.145267 0.201838 11 1 0 0.824694 1.299898 -1.324747 12 6 0 1.429299 0.000002 0.271425 13 1 0 1.813094 0.000002 1.292197 14 6 0 0.952333 -1.218633 -0.246722 15 1 0 1.310098 -2.145263 0.201837 16 1 0 0.824694 -1.299894 -1.324747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811277 0.000000 4 C 1.407496 2.149701 2.145470 0.000000 5 H 2.143420 2.458465 3.084649 1.090539 0.000000 6 C 2.437270 3.412481 2.742522 1.407496 2.143421 7 H 3.412481 4.290530 3.799370 2.149701 2.458465 8 H 2.742522 3.799370 2.599792 2.145470 3.084649 9 C 1.967547 2.445251 2.373593 2.675416 3.197761 10 H 2.445251 2.651110 2.555957 3.511472 4.072914 11 H 2.373593 2.555957 3.120945 2.807081 2.940870 12 C 2.675417 3.511473 2.807081 2.909685 3.599726 13 H 3.197761 4.072915 2.940870 3.599726 4.452901 14 C 3.132335 4.054187 3.459818 2.675416 3.197761 15 H 4.054187 5.043514 4.205639 3.511472 4.072914 16 H 3.459818 4.205639 4.061923 2.807081 2.940870 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811277 0.000000 9 C 3.132335 4.054187 3.459818 0.000000 10 H 4.054187 5.043514 4.205639 1.089883 0.000000 11 H 3.459818 4.205639 4.061923 1.088592 1.811278 12 C 2.675417 3.511473 2.807081 1.407496 2.149701 13 H 3.197761 4.072914 2.940870 2.143421 2.458465 14 C 1.967547 2.445251 2.373593 2.437270 3.412481 15 H 2.445251 2.651110 2.555957 3.412481 4.290530 16 H 2.373593 2.555957 3.120945 2.742522 3.799370 11 12 13 14 15 11 H 0.000000 12 C 2.145470 0.000000 13 H 3.084649 1.090539 0.000000 14 C 2.742522 1.407496 2.143421 0.000000 15 H 3.799370 2.149701 2.458465 1.089883 0.000000 16 H 2.599792 2.145470 3.084649 1.088592 1.811277 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 0.950364 1.218635 -0.254200 2 1 0 1.311644 2.145265 0.191534 3 1 0 0.814256 1.299896 -1.331188 4 6 0 1.431388 0.000000 0.260182 5 1 0 1.823195 0.000000 1.277906 6 6 0 0.950364 -1.218635 -0.254200 7 1 0 1.311644 -2.145265 0.191533 8 1 0 0.814256 -1.299896 -1.331188 9 6 0 -0.950364 1.218635 0.254200 10 1 0 -1.311644 2.145265 -0.191534 11 1 0 -0.814256 1.299896 1.331188 12 6 0 -1.431389 0.000000 -0.260182 13 1 0 -1.823195 0.000000 -1.277906 14 6 0 -0.950364 -1.218635 0.254200 15 1 0 -1.311644 -2.145265 -0.191534 16 1 0 -0.814256 -1.299896 1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147754 4.0709051 2.4592521 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 230.6276292892 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\jx1011\Desktop\CHAIR2 BBB.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=0.79D-09 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in 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. 19 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 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 262 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 -- 1.17992 1.22315 1.24482 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 2.04005 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 2.47295 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 0.359563 0.375396 0.552866 -0.053272 -0.047609 2 H 0.359563 0.577363 -0.041723 -0.028095 -0.007270 0.005478 3 H 0.375396 -0.041723 0.575623 -0.033089 0.005619 -0.008052 4 C 0.552866 -0.028095 -0.033089 4.831591 0.377856 0.552866 5 H -0.053272 -0.007270 0.005619 0.377856 0.616932 -0.053272 6 C -0.047609 0.005478 -0.008052 0.552866 -0.053272 5.092113 7 H 0.005478 -0.000204 -0.000122 -0.028095 -0.007270 0.359563 8 H -0.008052 -0.000122 0.004809 -0.033089 0.005619 0.375396 9 C 0.148781 -0.009392 -0.023416 -0.040062 -0.001121 -0.021657 10 H -0.009392 -0.000788 -0.002091 0.002172 -0.000048 0.000565 11 H -0.023416 -0.002091 0.002412 -0.007663 0.001524 -0.000150 12 C -0.040062 0.002172 -0.007663 -0.055274 -0.000547 -0.040062 13 H -0.001121 -0.000048 0.001524 -0.000547 0.000027 -0.001121 14 C -0.021657 0.000565 -0.000150 -0.040062 -0.001121 0.148781 15 H 0.000565 -0.000002 -0.000044 0.002172 -0.000048 -0.009392 16 H -0.000150 -0.000044 0.000066 -0.007663 0.001524 -0.023416 7 8 9 10 11 12 1 C 0.005478 -0.008052 0.148781 -0.009392 -0.023416 -0.040062 2 H -0.000204 -0.000122 -0.009392 -0.000788 -0.002091 0.002172 3 H -0.000122 0.004809 -0.023416 -0.002091 0.002412 -0.007663 4 C -0.028095 -0.033089 -0.040062 0.002172 -0.007663 -0.055274 5 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 6 C 0.359563 0.375396 -0.021657 0.000565 -0.000150 -0.040062 7 H 0.577363 -0.041723 0.000565 -0.000002 -0.000044 0.002172 8 H -0.041723 0.575623 -0.000150 -0.000044 0.000066 -0.007663 9 C 0.000565 -0.000150 5.092113 0.359563 0.375396 0.552866 10 H -0.000002 -0.000044 0.359563 0.577363 -0.041723 -0.028095 11 H -0.000044 0.000066 0.375396 -0.041723 0.575623 -0.033089 12 C 0.002172 -0.007663 0.552866 -0.028095 -0.033089 4.831591 13 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377856 14 C -0.009392 -0.023416 -0.047609 0.005478 -0.008052 0.552866 15 H -0.000788 -0.002091 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.002091 0.002412 -0.008052 -0.000122 0.004809 -0.033089 13 14 15 16 1 C -0.001121 -0.021657 0.000565 -0.000150 2 H -0.000048 0.000565 -0.000002 -0.000044 3 H 0.001524 -0.000150 -0.000044 0.000066 4 C -0.000547 -0.040062 0.002172 -0.007663 5 H 0.000027 -0.001121 -0.000048 0.001524 6 C -0.001121 0.148781 -0.009392 -0.023416 7 H -0.000048 -0.009392 -0.000788 -0.002091 8 H 0.001524 -0.023416 -0.002091 0.002412 9 C -0.053272 -0.047609 0.005478 -0.008052 10 H -0.007270 0.005478 -0.000204 -0.000122 11 H 0.005619 -0.008052 -0.000122 0.004809 12 C 0.377856 0.552866 -0.028095 -0.033089 13 H 0.616932 -0.053272 -0.007270 0.005619 14 C -0.053272 5.092113 0.359563 0.375396 15 H -0.007270 0.359563 0.577363 -0.041723 16 H 0.005619 0.375396 -0.041723 0.575623 Mulliken charges: 1 1 C -0.330029 2 H 0.144637 3 H 0.150901 4 C -0.045884 5 H 0.114868 6 C -0.330029 7 H 0.144637 8 H 0.150901 9 C -0.330029 10 H 0.144637 11 H 0.150901 12 C -0.045884 13 H 0.114868 14 C -0.330029 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 -0.034492 4 C 0.068984 6 C -0.034492 9 C -0.034492 12 C 0.068984 14 C -0.034492 APT charges: 1 1 C 0.126311 2 H -0.001757 3 H -0.029318 4 C -0.199718 5 H 0.009248 6 C 0.126311 7 H -0.001757 8 H -0.029318 9 C 0.126311 10 H -0.001757 11 H -0.029318 12 C -0.199718 13 H 0.009248 14 C 0.126311 15 H -0.001758 16 H -0.029318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095235 4 C -0.190470 6 C 0.095235 9 C 0.095235 12 C -0.190470 14 C 0.095235 Electronic spatial extent (au): = 571.0630 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= -42.3973 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 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= -386.0149 YYYY= -319.8186 ZZZZ= -91.2956 XXXY= 0.0000 XXXZ= 10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6283 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276292892D+02 E-N=-1.003390407887D+03 KE= 2.321956848315D+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 --- -565.5418 -0.0007 -0.0007 -0.0003 21.9447 27.2854 Low frequencies --- 39.7414 194.5195 267.9548 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403486 1.9449237 0.4004784 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 -- -565.5418 194.5195 267.9217 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9744 0.0478 0.3368 IR Inten -- 0.0826 0.8669 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 1 0.14 0.03 0.01 0.01 -0.05 0.33 0.24 0.02 -0.03 3 1 -0.11 -0.03 0.01 0.17 0.20 0.15 0.14 -0.04 -0.04 4 6 0.00 0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 1 0.00 0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 6 6 -0.45 -0.04 0.08 -0.04 0.03 -0.15 0.38 0.00 -0.08 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 1 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 11 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 12 6 0.00 0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 1 0.00 0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 14 6 0.45 -0.04 -0.08 0.04 0.03 0.15 -0.38 0.00 0.08 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 -- 375.6187 387.7264 439.3750 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 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 1 -0.03 0.02 -0.18 0.14 0.14 0.06 0.07 -0.03 0.27 3 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 0.03 0.34 0.08 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 -0.11 5 1 -0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 -0.16 6 6 0.04 0.06 -0.06 -0.19 0.17 0.04 0.01 -0.09 0.06 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 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 -0.07 -0.03 -0.27 11 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 -0.03 0.34 -0.08 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 0.11 13 1 -0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 0.16 14 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 -0.01 -0.09 -0.06 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 -- 486.9940 518.3567 780.3122 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 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 -0.27 -0.01 0.16 3 1 -0.20 -0.26 0.01 -0.07 -0.14 0.08 0.12 0.08 -0.03 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.11 0.00 -0.05 5 1 0.39 0.00 -0.08 0.58 0.00 -0.12 -0.46 0.00 0.17 6 6 -0.05 0.06 0.01 -0.03 0.06 0.08 0.00 0.03 -0.02 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 1 0.00 -0.03 -0.23 0.05 0.01 0.04 0.27 -0.01 -0.16 11 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 -0.12 0.08 0.03 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 13 1 0.39 0.00 -0.08 -0.58 0.00 0.12 0.46 0.00 -0.17 14 6 -0.05 -0.06 0.01 0.03 0.06 -0.08 0.00 0.03 0.02 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 -- 791.4943 828.5331 882.7142 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3931 0.0000 30.2658 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 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 -0.40 -0.01 0.22 3 1 0.11 0.04 -0.02 0.27 0.21 -0.07 -0.10 0.12 0.01 4 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 0.04 0.00 5 1 -0.40 0.00 0.19 0.00 0.08 0.00 0.00 0.16 0.00 6 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 -0.04 0.02 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 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 11 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 12 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 0.04 0.00 13 1 -0.40 0.00 0.19 0.00 -0.08 0.00 0.00 0.16 0.00 14 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 -0.04 -0.02 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 -- 940.5681 988.7876 990.0046 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9005 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 1 0.20 -0.19 0.16 -0.25 -0.14 0.27 -0.20 -0.07 0.18 3 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.25 0.07 -0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 5 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 6 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 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 1 -0.20 -0.19 -0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 11 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 13 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 14 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 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 -- 1002.1474 1036.7441 1053.3962 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 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 0.37 -0.25 0.05 3 1 0.24 -0.23 -0.03 0.08 0.04 0.01 0.19 0.01 -0.02 4 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 5 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 6 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 -0.02 0.07 0.01 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 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 -0.37 -0.25 -0.05 11 1 0.24 0.23 -0.03 0.08 -0.04 0.01 -0.19 0.01 0.02 12 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 13 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 14 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 0.02 0.07 -0.01 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 -- 1056.0494 1127.1713 1127.5231 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 1 0.20 -0.09 0.02 -0.34 0.08 0.08 -0.07 0.04 -0.01 3 1 -0.41 0.12 0.09 -0.33 0.06 0.04 0.43 0.02 -0.12 4 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.04 5 1 0.00 0.16 0.00 0.00 0.03 0.00 0.26 0.00 -0.06 6 6 0.01 -0.01 -0.02 -0.06 -0.02 0.02 -0.03 -0.03 -0.05 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 1 -0.20 -0.09 -0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 11 1 0.41 0.12 -0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 12 6 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 0.00 -0.04 13 1 0.00 0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 0.06 14 6 -0.01 -0.01 0.02 -0.06 0.02 0.02 0.03 -0.03 0.05 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 -- 1160.8311 1260.0150 1271.6599 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 1 -0.18 -0.06 0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 3 1 -0.41 0.11 0.06 0.18 -0.21 0.02 -0.20 0.39 -0.02 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 6 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 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 1 -0.18 0.06 0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 11 1 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 14 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 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 -- 1297.1181 1301.6506 1439.5459 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5806 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 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 3 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 5 1 0.00 0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 6 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 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 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 11 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 13 1 0.00 -0.62 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 14 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 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 1549.5202 1550.5120 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 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 3 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 4 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 5 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 6 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 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 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 11 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 12 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 13 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 14 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 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 1609.5392 3127.8596 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 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 -0.11 -0.30 -0.16 3 1 0.11 0.33 0.04 0.04 0.31 0.07 0.05 -0.02 0.34 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 6 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 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 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 -0.11 0.30 -0.16 11 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 0.05 0.02 0.34 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 14 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.02 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 -- 3128.9002 3132.0623 3132.6033 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1111 6.1297 IR Inten -- 25.3030 52.7667 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 1 0.12 0.31 0.16 0.11 0.29 0.15 -0.11 -0.29 -0.15 3 1 -0.05 0.01 -0.30 -0.05 0.02 -0.35 0.05 -0.01 0.28 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 5 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.28 6 6 -0.01 0.03 0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 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 1 0.12 -0.31 0.16 -0.11 0.29 -0.15 0.11 -0.29 0.15 11 1 -0.05 -0.01 -0.30 0.05 0.02 0.35 -0.05 -0.01 -0.28 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.28 14 6 -0.01 -0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 0.01 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 -- 3143.6694 3144.9468 3196.3843 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8140 0.0000 11.1995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 2 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.12 -0.30 -0.14 3 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.01 -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 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.12 -0.30 0.14 11 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.34 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 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 -- 3199.7015 3200.5137 3202.7412 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 1 0.11 0.30 0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 3 1 0.05 -0.03 0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 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 1 -0.11 0.30 -0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 11 1 -0.05 -0.03 -0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.11 -0.30 -0.14 -0.11 -0.29 -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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74108 443.32677 733.85775 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 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14003 (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) 700.67 745.80 1122.69 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.86 1491.64 1515.60 1519.42 1621.75 1622.25 1670.17 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.29 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 1.848 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 0.883410D-52 -52.053837 -119.858390 Total V=0 0.193278D+14 13.286181 30.592563 Vib (Bot) 0.234132D-64 -64.630539 -148.817315 Vib (Bot) 1 0.102719D+01 0.011649 0.026824 Vib (Bot) 2 0.722098D+00 -0.141404 -0.325595 Vib (Bot) 3 0.482823D+00 -0.316212 -0.728105 Vib (Bot) 4 0.463788D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393643D+00 -0.404897 -0.932310 Vib (Bot) 6 0.341360D+00 -0.466787 -1.074817 Vib (Bot) 7 0.311864D+00 -0.506034 -1.165187 Vib (V=0) 0.512248D+01 0.709480 1.633639 Vib (V=0) 1 0.164242D+01 0.215483 0.496168 Vib (V=0) 2 0.137831D+01 0.139346 0.320857 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 0.127831 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 5.110904 11.768291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001769 0.000025187 0.000014398 2 1 0.000002281 -0.000006000 -0.000001069 3 1 -0.000004196 -0.000000395 -0.000007446 4 6 -0.000016398 0.000000000 -0.000034892 5 1 0.000005161 -0.000000007 0.000007358 6 6 0.000001767 -0.000025164 0.000014381 7 1 0.000002278 0.000005985 -0.000001073 8 1 -0.000004199 0.000000393 -0.000007440 9 6 -0.000001655 0.000025089 -0.000014355 10 1 -0.000002293 -0.000006004 0.000001053 11 1 0.000004180 -0.000000384 0.000007443 12 6 0.000016245 0.000000012 0.000034891 13 1 -0.000005176 -0.000000009 -0.000007403 14 6 -0.000001654 -0.000025071 -0.000014338 15 1 -0.000002291 0.000005986 0.000001058 16 1 0.000004182 0.000000382 0.000007435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034892 RMS 0.000012037 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022521 RMS 0.000005485 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: R9 R4 R14 R12 R6 1 0.56421 -0.56421 -0.11339 0.11339 -0.11339 R3 D16 D2 D38 D34 1 0.11339 0.10870 0.10870 0.10870 0.10870 Angle between quadratic step and forces= 60.02 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002435 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 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R4 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R5 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R6 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 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 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R11 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R13 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R14 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 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 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A8 2.09357 0.00000 0.00000 -0.00001 -0.00001 2.09356 A9 2.05313 0.00000 0.00000 0.00002 0.00002 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 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A17 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A21 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A22 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A23 2.09357 0.00000 0.00000 -0.00001 -0.00001 2.09356 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 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D2 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D3 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D4 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D5 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D6 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D7 1.02923 0.00000 0.00000 0.00002 0.00002 1.02925 D8 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D9 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D10 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D11 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D12 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D13 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D14 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D15 -0.94284 0.00000 0.00000 -0.00002 -0.00002 -0.94287 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 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D21 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D22 0.94284 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 -0.00002 -0.00002 -1.02925 D27 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D28 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D29 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D30 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D31 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D32 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D33 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D34 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D35 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D36 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 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 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D41 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D42 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000074 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.758406D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4075 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4075 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4944 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2537 -DE/DX = 0.0 ! ! A3 A(2,1,9) 102.3892 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9645 -DE/DX = 0.0 ! ! A5 A(3,1,9) 97.7501 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.6341 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6354 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9525 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.2537 -DE/DX = 0.0 ! ! A11 A(4,6,8) 117.9645 -DE/DX = 0.0 ! ! A12 A(4,6,14) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,14) 102.3892 -DE/DX = 0.0 ! ! A15 A(8,6,14) 97.7501 -DE/DX = 0.0 ! ! A16 A(1,9,10) 102.3893 -DE/DX = 0.0 ! ! A17 A(1,9,11) 97.7501 -DE/DX = 0.0 ! ! A18 A(1,9,12) 103.6341 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2537 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9645 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.6354 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9525 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6354 -DE/DX = 0.0 ! ! A25 A(6,14,12) 103.6341 -DE/DX = 0.0 ! ! A26 A(6,14,15) 102.3893 -DE/DX = 0.0 ! ! A27 A(6,14,16) 97.7501 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(12,14,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 22.621 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 177.5779 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 163.6146 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -41.4284 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -89.7737 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 65.1833 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 58.9706 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.1942 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -177.5252 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.1942 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) -171.3589 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 67.3101 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) -177.5252 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) 67.3101 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.0209 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.5779 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 41.4284 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -65.1833 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -22.621 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -163.6146 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 89.7737 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.021 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.5252 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -67.31 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.5252 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -58.9706 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.1942 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -67.31 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1942 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 171.359 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -89.7737 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 65.1832 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 22.621 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) 177.5779 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 163.6146 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -41.4285 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -65.1833 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.5779 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 41.4285 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 89.7737 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.621 -DE/DX = 0.0 ! ! 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(ADD A CLAWS TO THE BILL OF RIGHTS) Job cpu time: 0 days 0 hours 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 12:34:59 2013.