Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5192. 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 08-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat tra nsition structures\g\chair_DFT_6-31_d_berny.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41275 0.00024 -0.27734 H 1.80516 0.00034 -1.27906 C 0.97694 -1.20588 0.25682 H 1.30107 -2.12548 -0.19818 H 0.82278 -1.27747 1.31753 C 0.9763 1.20643 0.25654 H 0.82237 1.27884 1.31722 H 1.30022 2.12575 -0.1992 C -1.41238 -0.00049 0.2774 H -1.80408 -0.00062 1.27944 C -0.9772 1.20608 -0.25661 H -1.3016 2.12514 0.19933 H -0.82296 1.27903 -1.31722 C -0.9765 -1.20652 -0.25694 H -0.82245 -1.27851 -1.31762 H -1.29997 -2.12615 0.19853 Add virtual bond connecting atoms C11 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C3 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3894 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0199 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0198 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3894 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1969 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1826 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4924 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0067 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8505 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8803 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8169 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5743 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4501 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8779 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.974 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8907 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8127 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4466 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5853 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1716 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.187 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.5168 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8555 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5902 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4285 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.9774 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.9093 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8055 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8489 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4578 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5641 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8781 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.001 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.815 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0948 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4634 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2389 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7457 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.8856 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4121 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.4347 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0847 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2555 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.9115 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7385 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.3983 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.9767 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 66.3798 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -177.868 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.8893 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.5329 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 59.2193 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 66.3564 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -172.2872 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.535 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.9365 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.8144 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -66.4454 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -66.4271 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.4508 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 172.1911 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 177.8215 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -59.3006 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.4396 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 91.229 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0954 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.4936 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -68.4335 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7579 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8439 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.2102 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 164.4926 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 18.0879 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 68.4493 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -35.848 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.7473 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 1.412751 0.000241 -0.277337 2 1 0 1.805155 0.000336 -1.279062 3 6 0 0.976940 -1.205879 0.256816 4 1 0 1.301074 -2.125479 -0.198184 5 1 0 0.822780 -1.277467 1.317527 6 6 0 0.976303 1.206427 0.256544 7 1 0 0.822369 1.278844 1.317223 8 1 0 1.300219 2.125746 -0.199197 9 6 0 -1.412381 -0.000493 0.277397 10 1 0 -1.804078 -0.000622 1.279435 11 6 0 -0.977199 1.206075 -0.256613 12 1 0 -1.301598 2.125144 0.199332 13 1 0 -0.822963 1.279032 -1.317216 14 6 0 -0.976503 -1.206517 -0.256935 15 1 0 -0.822451 -1.278512 -1.317620 16 1 0 -1.299968 -2.126147 0.198530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075841 0.000000 3 C 1.389236 2.121277 0.000000 4 H 2.130123 2.437516 1.075990 0.000000 5 H 2.127015 3.056161 1.074244 1.801464 0.000000 6 C 1.389388 2.121258 2.412306 3.378439 2.705362 7 H 2.127438 3.056328 2.705957 3.756998 2.556311 8 H 2.129916 2.436891 3.378192 4.251226 3.756363 9 C 2.879080 3.574228 2.676234 3.479164 2.776414 10 H 3.573727 4.424079 3.198821 4.042320 2.920987 11 C 2.677000 3.200110 3.146393 4.036484 3.447582 12 H 3.479959 4.043807 4.036180 4.999972 4.164265 13 H 2.777602 2.922931 3.448479 4.165869 4.023187 14 C 2.676792 3.199822 2.019871 2.456685 2.391942 15 H 2.777323 2.922542 2.392056 2.545555 3.106572 16 H 3.479485 4.043142 2.456542 2.631122 2.545284 6 7 8 9 10 6 C 0.000000 7 H 1.074235 0.000000 8 H 1.075997 1.801420 0.000000 9 C 2.676359 2.777058 3.479402 0.000000 10 H 3.199030 2.921761 4.042828 1.075875 0.000000 11 C 2.019777 2.391798 2.456771 1.389373 2.121153 12 H 2.456857 2.545022 2.632162 2.129953 2.436799 13 H 2.391516 3.106024 2.544562 2.127767 3.056583 14 C 3.146333 3.448324 4.036184 1.389243 2.121202 15 H 3.447959 4.023419 4.164801 2.127306 3.056353 16 H 4.036189 4.165303 4.999776 2.130085 2.437281 11 12 13 14 15 11 C 0.000000 12 H 1.076015 0.000000 13 H 1.074240 1.801365 0.000000 14 C 2.412593 3.378437 2.706608 0.000000 15 H 2.706078 3.757073 2.557544 1.074229 0.000000 16 H 3.378615 4.251292 3.757694 1.076010 1.801449 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412751 0.000241 -0.277337 2 1 0 1.805155 0.000336 -1.279062 3 6 0 0.976940 -1.205879 0.256816 4 1 0 1.301074 -2.125479 -0.198184 5 1 0 0.822780 -1.277467 1.317527 6 6 0 0.976303 1.206427 0.256544 7 1 0 0.822369 1.278844 1.317223 8 1 0 1.300219 2.125746 -0.199197 9 6 0 -1.412381 -0.000493 0.277397 10 1 0 -1.804078 -0.000622 1.279435 11 6 0 -0.977199 1.206075 -0.256613 12 1 0 -1.301598 2.125144 0.199332 13 1 0 -0.822963 1.279032 -1.317216 14 6 0 -0.976503 -1.206517 -0.256935 15 1 0 -0.822451 -1.278512 -1.317620 16 1 0 -1.299968 -2.126147 0.198530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906456 4.0347045 2.4718431 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 231.7677053459 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) = -234.554477337 A.U. after 13 cycles NFock= 13 Conv=0.59D-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= 1.34D-01 2.09D-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= 2.30D-02 5.87D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.20D-04 3.30D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-07 9.07D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.22D-10 2.08D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.26D-14 6.34D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 248 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 -10.18063 -10.18063 -10.16430 Alpha occ. eigenvalues -- -10.16424 -0.80948 -0.75410 -0.69872 -0.63358 Alpha occ. eigenvalues -- -0.55683 -0.54557 -0.47458 -0.45423 -0.43564 Alpha occ. eigenvalues -- -0.40537 -0.37426 -0.36280 -0.35924 -0.35142 Alpha occ. eigenvalues -- -0.33791 -0.25155 -0.19858 Alpha virt. eigenvalues -- 0.00306 0.05055 0.11104 0.11485 0.13347 Alpha virt. eigenvalues -- 0.14424 0.15290 0.15852 0.19329 0.19530 Alpha virt. eigenvalues -- 0.20366 0.20553 0.22950 0.31501 0.32012 Alpha virt. eigenvalues -- 0.36209 0.36520 0.50416 0.50727 0.51344 Alpha virt. eigenvalues -- 0.52543 0.57458 0.57526 0.60770 0.63208 Alpha virt. eigenvalues -- 0.63410 0.65702 0.67292 0.73346 0.75341 Alpha virt. eigenvalues -- 0.80033 0.81743 0.82563 0.85329 0.87111 Alpha virt. eigenvalues -- 0.87615 0.88491 0.91305 0.95033 0.95380 Alpha virt. eigenvalues -- 0.96007 0.97168 0.99104 1.07651 1.17212 Alpha virt. eigenvalues -- 1.18944 1.22730 1.23603 1.38011 1.39786 Alpha virt. eigenvalues -- 1.41902 1.54297 1.56253 1.56327 1.73339 Alpha virt. eigenvalues -- 1.74435 1.74757 1.79729 1.81786 1.90173 Alpha virt. eigenvalues -- 1.99350 2.02586 2.04834 2.07438 2.08786 Alpha virt. eigenvalues -- 2.10252 2.24522 2.27056 2.27305 2.27783 Alpha virt. eigenvalues -- 2.30177 2.31003 2.33058 2.50890 2.54242 Alpha virt. eigenvalues -- 2.60305 2.60536 2.77889 2.81337 2.86785 Alpha virt. eigenvalues -- 2.89736 4.17391 4.27029 4.28237 4.41857 Alpha virt. eigenvalues -- 4.42276 4.51022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786655 0.379957 0.566699 -0.028277 -0.033470 0.566559 2 H 0.379957 0.617844 -0.054917 -0.007561 0.006002 -0.054908 3 C 0.566699 -0.054917 5.088235 0.362189 0.377055 -0.046277 4 H -0.028277 -0.007561 0.362189 0.574657 -0.042438 0.005829 5 H -0.033470 0.006002 0.377055 -0.042438 0.571859 -0.009272 6 C 0.566559 -0.054908 -0.046277 0.005829 -0.009272 5.088333 7 H -0.033439 0.005998 -0.009263 -0.000097 0.005319 0.377059 8 H -0.028291 -0.007567 0.005829 -0.000231 -0.000097 0.362183 9 C -0.052499 -0.000377 -0.038364 0.001943 -0.007007 -0.038370 10 H -0.000374 0.000027 -0.001124 -0.000045 0.001554 -0.001120 11 C -0.038339 -0.001118 -0.023394 0.000595 -0.000206 0.137541 12 H 0.001942 -0.000045 0.000596 -0.000002 -0.000045 -0.008707 13 H -0.006980 0.001547 -0.000203 -0.000044 0.000080 -0.020664 14 C -0.038345 -0.001124 0.137421 -0.008718 -0.020670 -0.023403 15 H -0.006981 0.001550 -0.020637 -0.002029 0.002262 -0.000203 16 H 0.001941 -0.000045 -0.008713 -0.000775 -0.002030 0.000596 7 8 9 10 11 12 1 C -0.033439 -0.028291 -0.052499 -0.000374 -0.038339 0.001942 2 H 0.005998 -0.007567 -0.000377 0.000027 -0.001118 -0.000045 3 C -0.009263 0.005829 -0.038364 -0.001124 -0.023394 0.000596 4 H -0.000097 -0.000231 0.001943 -0.000045 0.000595 -0.000002 5 H 0.005319 -0.000097 -0.007007 0.001554 -0.000206 -0.000045 6 C 0.377059 0.362183 -0.038370 -0.001120 0.137541 -0.008707 7 H 0.571814 -0.042436 -0.007004 0.001551 -0.020676 -0.002034 8 H -0.042436 0.574709 0.001944 -0.000045 -0.008720 -0.000770 9 C -0.007004 0.001944 4.786564 0.379948 0.566586 -0.028276 10 H 0.001551 -0.000045 0.379948 0.617823 -0.054904 -0.007567 11 C -0.020676 -0.008720 0.566586 -0.054904 5.088240 0.362189 12 H -0.002034 -0.000770 -0.028276 -0.007567 0.362189 0.574672 13 H 0.002263 -0.002035 -0.033418 0.005995 0.377045 -0.042450 14 C -0.000205 0.000596 0.566721 -0.054913 -0.046268 0.005826 15 H 0.000080 -0.000044 -0.033445 0.005998 -0.009265 -0.000096 16 H -0.000044 -0.000002 -0.028271 -0.007564 0.005826 -0.000231 13 14 15 16 1 C -0.006980 -0.038345 -0.006981 0.001941 2 H 0.001547 -0.001124 0.001550 -0.000045 3 C -0.000203 0.137421 -0.020637 -0.008713 4 H -0.000044 -0.008718 -0.002029 -0.000775 5 H 0.000080 -0.020670 0.002262 -0.002030 6 C -0.020664 -0.023403 -0.000203 0.000596 7 H 0.002263 -0.000205 0.000080 -0.000044 8 H -0.002035 0.000596 -0.000044 -0.000002 9 C -0.033418 0.566721 -0.033445 -0.028271 10 H 0.005995 -0.054913 0.005998 -0.007564 11 C 0.377045 -0.046268 -0.009265 0.005826 12 H -0.042450 0.005826 -0.000096 -0.000231 13 H 0.571762 -0.009253 0.005307 -0.000097 14 C -0.009253 5.088220 0.377046 0.362190 15 H 0.005307 0.377046 0.571769 -0.042444 16 H -0.000097 0.362190 -0.042444 0.574640 Mulliken charges: 1 1 C -0.036759 2 H 0.114738 3 C -0.335132 4 H 0.145004 5 H 0.151103 6 C -0.335175 7 H 0.151115 8 H 0.144975 9 C -0.036675 10 H 0.114760 11 C -0.335133 12 H 0.144999 13 H 0.151144 14 C -0.335121 15 H 0.151133 16 H 0.145023 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.077979 3 C -0.039025 6 C -0.039084 9 C 0.078086 11 C -0.038990 14 C -0.038966 APT charges: 1 1 C -0.409217 2 H 0.421735 3 C -0.870307 4 H 0.496860 5 H 0.367146 6 C -0.870548 7 H 0.367361 8 H 0.496748 9 C -0.409384 10 H 0.421572 11 C -0.870253 12 H 0.496825 13 H 0.367416 14 C -0.870098 15 H 0.367316 16 H 0.496827 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012518 3 C -0.006301 6 C -0.006439 9 C 0.012188 11 C -0.006012 14 C -0.005955 Electronic spatial extent (au): = 567.5498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0008 Y= -0.0004 Z= 0.0001 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2005 YY= -35.4650 ZZ= -36.1382 XY= -0.0021 XZ= -1.7067 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2659 YY= 2.4696 ZZ= 1.7963 XY= -0.0021 XZ= -1.7067 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0019 YYY= -0.0080 ZZZ= 0.0004 XYY= -0.0027 XXY= 0.0006 XXZ= -0.0016 XZZ= -0.0012 YZZ= 0.0027 YYZ= -0.0026 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6456 YYYY= -312.4754 ZZZZ= -90.7355 XXXY= -0.0142 XXXZ= -10.3665 YYYX= -0.0068 YYYZ= -0.0043 ZZZX= -1.5146 ZZZY= 0.0001 XXYY= -110.9278 XXZZ= -72.9617 YYZZ= -69.1396 XXYZ= -0.0001 YYXZ= -3.5261 ZZXY= 0.0011 N-N= 2.317677053459D+02 E-N=-1.005930704814D+03 KE= 2.325128664379D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.036 -0.001 120.925 -11.630 -0.004 77.528 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 0.008937030 0.000076043 0.004098457 2 1 0.002580253 -0.000007026 -0.009841316 3 6 -0.005776023 -0.002189279 -0.004134429 4 1 0.003751092 -0.008026793 -0.002741093 5 1 -0.000728138 -0.001069707 0.009243730 6 6 -0.005768194 0.002143746 -0.004198631 7 1 -0.000709100 0.001039597 0.009250594 8 1 0.003731114 0.008042330 -0.002729388 9 6 -0.009034118 0.000062913 -0.004150538 10 1 -0.002585317 -0.000008362 0.009812725 11 6 0.005855897 0.002129561 0.004223480 12 1 -0.003724313 0.008019592 0.002741430 13 1 0.000666938 0.001002204 -0.009250790 14 6 0.005832987 -0.002163500 0.004191239 15 1 0.000712824 -0.001039529 -0.009253550 16 1 -0.003742933 -0.008011789 0.002738079 ------------------------------------------------------------------- Cartesian Forces: Max 0.009841316 RMS 0.005239400 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012711867 RMS 0.004219249 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03856 0.00489 0.00821 0.00998 0.01194 Eigenvalues --- 0.01536 0.02508 0.02619 0.03859 0.03980 Eigenvalues --- 0.04161 0.04308 0.05334 0.05414 0.05420 Eigenvalues --- 0.05608 0.05685 0.05846 0.06156 0.06837 Eigenvalues --- 0.06987 0.07280 0.08299 0.10895 0.11935 Eigenvalues --- 0.13782 0.14653 0.15279 0.37522 0.37936 Eigenvalues --- 0.38059 0.38167 0.38193 0.38305 0.38312 Eigenvalues --- 0.38599 0.38671 0.38732 0.38939 0.45583 Eigenvalues --- 0.49272 0.51974 Eigenvectors required to have negative eigenvalues: R9 R6 D42 D35 D4 1 0.56463 -0.56454 0.11329 0.11319 0.11311 D11 D39 D32 D1 D8 1 0.11306 0.11034 0.11033 0.11023 0.11015 RFO step: Lambda0=1.668626844D-09 Lambda=-4.48309268D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01617450 RMS(Int)= 0.00045216 Iteration 2 RMS(Cart)= 0.00032976 RMS(Int)= 0.00027177 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00027177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.01011 0.00000 0.02611 0.02611 2.05915 R2 2.62527 0.01271 0.00000 0.02848 0.02849 2.65376 R3 2.62556 0.01263 0.00000 0.02823 0.02822 2.65379 R4 2.03333 0.00915 0.00000 0.02416 0.02416 2.05749 R5 2.03003 0.00930 0.00000 0.02478 0.02478 2.05481 R6 3.81700 0.00278 0.00000 -0.04445 -0.04445 3.77255 R7 2.03001 0.00930 0.00000 0.02480 0.02480 2.05481 R8 2.03334 0.00915 0.00000 0.02415 0.02415 2.05749 R9 3.81683 0.00276 0.00000 -0.04422 -0.04422 3.77260 R10 2.03311 0.01009 0.00000 0.02605 0.02605 2.05916 R11 2.62553 0.01260 0.00000 0.02825 0.02825 2.65378 R12 2.62529 0.01267 0.00000 0.02846 0.02847 2.65376 R13 2.03337 0.00914 0.00000 0.02412 0.02412 2.05749 R14 2.03002 0.00929 0.00000 0.02479 0.02479 2.05480 R15 2.03000 0.00930 0.00000 0.02480 0.02480 2.05480 R16 2.03336 0.00914 0.00000 0.02413 0.02413 2.05749 A1 2.06293 -0.00027 0.00000 -0.00650 -0.00687 2.05606 A2 2.06268 -0.00025 0.00000 -0.00627 -0.00663 2.05604 A3 2.10299 0.00021 0.00000 -0.00419 -0.00482 2.09817 A4 2.07706 0.00005 0.00000 -0.00692 -0.00761 2.06945 A5 2.07433 -0.00029 0.00000 -0.01027 -0.01078 2.06355 A6 1.77815 0.00054 0.00000 0.02073 0.02072 1.79886 A7 1.98648 -0.00043 0.00000 -0.01489 -0.01542 1.97106 A8 1.75535 0.00087 0.00000 0.02428 0.02427 1.77962 A9 1.68337 -0.00026 0.00000 0.01165 0.01177 1.69514 A10 2.07481 -0.00031 0.00000 -0.01066 -0.01117 2.06364 A11 2.07649 0.00006 0.00000 -0.00646 -0.00714 2.06935 A12 1.77833 0.00055 0.00000 0.02063 0.02062 1.79895 A13 1.98641 -0.00042 0.00000 -0.01482 -0.01535 1.97106 A14 1.68331 -0.00026 0.00000 0.01167 0.01180 1.69511 A15 1.75554 0.00086 0.00000 0.02409 0.02406 1.77960 A16 2.06248 -0.00022 0.00000 -0.00606 -0.00644 2.05604 A17 2.06275 -0.00025 0.00000 -0.00633 -0.00670 2.05605 A18 2.10341 0.00015 0.00000 -0.00463 -0.00526 2.09815 A19 1.77771 0.00062 0.00000 0.02121 0.02121 1.79892 A20 1.75563 0.00083 0.00000 0.02400 0.02397 1.77960 A21 1.68299 -0.00025 0.00000 0.01198 0.01211 1.69511 A22 2.07655 0.00006 0.00000 -0.00649 -0.00719 2.06936 A23 2.07536 -0.00035 0.00000 -0.01119 -0.01172 2.06364 A24 1.98628 -0.00040 0.00000 -0.01467 -0.01521 1.97107 A25 1.77760 0.00059 0.00000 0.02123 0.02122 1.79882 A26 1.68351 -0.00027 0.00000 0.01154 0.01166 1.69517 A27 1.75517 0.00086 0.00000 0.02442 0.02440 1.77957 A28 2.07481 -0.00032 0.00000 -0.01071 -0.01123 2.06358 A29 2.07696 0.00005 0.00000 -0.00681 -0.00752 2.06944 A30 1.98645 -0.00041 0.00000 -0.01482 -0.01536 1.97109 D1 0.31581 0.00129 0.00000 0.05593 0.05572 0.37153 D2 2.87043 -0.00007 0.00000 -0.00761 -0.00744 2.86299 D3 -1.59242 -0.00015 0.00000 0.01555 0.01552 -1.57690 D4 3.10225 0.00023 0.00000 0.00150 0.00136 3.10361 D5 -0.62632 -0.00113 0.00000 -0.06204 -0.06180 -0.68812 D6 1.19402 -0.00120 0.00000 -0.03888 -0.03884 1.15517 D7 -2.86993 0.00009 0.00000 0.00739 0.00721 -2.86271 D8 -0.31564 -0.00128 0.00000 -0.05586 -0.05566 -0.37130 D9 1.59271 0.00016 0.00000 -0.01562 -0.01559 1.57712 D10 0.62677 0.00114 0.00000 0.06186 0.06162 0.68839 D11 -3.10212 -0.00022 0.00000 -0.00139 -0.00126 -3.10338 D12 -1.19378 0.00122 0.00000 0.03885 0.03882 -1.15496 D13 -0.95952 0.00066 0.00000 0.01220 0.01246 -0.94707 D14 1.15855 0.00039 0.00000 0.01007 0.01022 1.16877 D15 -3.10438 0.00007 0.00000 0.00293 0.00295 -3.10143 D16 -3.10475 0.00009 0.00000 0.00325 0.00327 -3.10148 D17 -0.98668 -0.00018 0.00000 0.00111 0.00104 -0.98565 D18 1.03357 -0.00050 0.00000 -0.00602 -0.00623 1.02734 D19 1.15814 0.00041 0.00000 0.01044 0.01060 1.16874 D20 -3.00698 0.00014 0.00000 0.00831 0.00836 -2.99862 D21 -0.98672 -0.00018 0.00000 0.00118 0.00109 -0.98563 D22 0.95882 -0.00067 0.00000 -0.01197 -0.01223 0.94659 D23 3.10345 -0.00007 0.00000 -0.00251 -0.00253 3.10091 D24 -1.15969 -0.00037 0.00000 -0.00946 -0.00962 -1.16931 D25 -1.15937 -0.00040 0.00000 -0.00979 -0.00995 -1.16932 D26 0.98525 0.00020 0.00000 -0.00032 -0.00024 0.98501 D27 3.00530 -0.00011 0.00000 -0.00728 -0.00733 2.99797 D28 3.10357 -0.00008 0.00000 -0.00263 -0.00265 3.10092 D29 -1.03499 0.00052 0.00000 0.00684 0.00705 -1.02794 D30 0.98506 0.00021 0.00000 -0.00011 -0.00004 0.98502 D31 1.59225 0.00016 0.00000 -0.01531 -0.01528 1.57697 D32 -0.31582 -0.00129 0.00000 -0.05581 -0.05561 -0.37144 D33 -2.87095 0.00012 0.00000 0.00825 0.00806 -2.86289 D34 -1.19439 0.00123 0.00000 0.03937 0.03934 -1.15505 D35 -3.10246 -0.00023 0.00000 -0.00113 -0.00099 -3.10345 D36 0.62559 0.00118 0.00000 0.06293 0.06268 0.68828 D37 -1.59192 -0.00016 0.00000 0.01520 0.01516 -1.57676 D38 2.87094 -0.00009 0.00000 -0.00799 -0.00782 2.86311 D39 0.31569 0.00130 0.00000 0.05611 0.05589 0.37159 D40 1.19466 -0.00122 0.00000 -0.03944 -0.03941 1.15526 D41 -0.62567 -0.00115 0.00000 -0.06263 -0.06239 -0.68806 D42 3.10228 0.00024 0.00000 0.00147 0.00133 3.10360 Item Value Threshold Converged? Maximum Force 0.012712 0.000450 NO RMS Force 0.004219 0.000300 NO Maximum Displacement 0.037135 0.001800 NO RMS Displacement 0.016036 0.001200 NO Predicted change in Energy=-2.366972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430061 0.000356 -0.274057 2 1 0 1.818329 0.000361 -1.292193 3 6 0 0.966630 -1.217191 0.250248 4 1 0 1.316575 -2.144773 -0.199824 5 1 0 0.827424 -1.294290 1.325899 6 6 0 0.966071 1.217799 0.250030 7 1 0 0.827045 1.295198 1.325681 8 1 0 1.315485 2.145397 -0.200424 9 6 0 -1.429990 -0.000389 0.274164 10 1 0 -1.818108 -0.000589 1.292359 11 6 0 -0.966676 1.217286 -0.249974 12 1 0 -1.316573 2.144715 0.200455 13 1 0 -0.827687 1.294716 -1.325627 14 6 0 -0.965976 -1.217691 -0.250187 15 1 0 -0.826760 -1.294725 -1.325838 16 1 0 -1.315398 -2.145449 0.199929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089658 0.000000 3 C 1.404309 2.141717 0.000000 4 H 2.149411 2.458990 1.088776 0.000000 5 H 2.144560 3.084222 1.087358 1.813951 0.000000 6 C 1.404323 2.141717 2.434990 3.410588 2.736295 7 H 2.144623 3.084236 2.736447 3.794761 2.589489 8 H 2.149361 2.458860 3.410544 4.290171 3.794643 9 C 2.912119 3.606252 2.687930 3.516627 2.806465 10 H 3.606142 4.461344 3.212613 4.080487 2.945103 11 C 2.688094 3.213002 3.148742 4.064381 3.465572 12 H 3.516736 4.080914 4.064223 5.049098 4.205960 13 H 2.806884 2.945823 3.465925 4.206588 4.058687 14 C 2.687973 3.212753 1.996347 2.464154 2.388765 15 H 2.806549 2.945315 2.388788 2.566003 3.125386 16 H 3.516630 4.080586 2.464112 2.662158 2.565924 6 7 8 9 10 6 C 0.000000 7 H 1.087356 0.000000 8 H 1.088778 1.813949 0.000000 9 C 2.688061 2.806857 3.516713 0.000000 10 H 3.212876 2.945676 4.080817 1.089660 0.000000 11 C 1.996376 2.388765 2.464164 1.404320 2.141716 12 H 2.464162 2.565718 2.662411 2.149364 2.458885 13 H 2.388762 3.125312 2.565722 2.144621 3.084251 14 C 3.148751 3.465963 4.064223 1.404307 2.141709 15 H 3.465600 4.058735 4.205973 2.144574 3.084237 16 H 4.064363 4.206595 5.049078 2.149401 2.458973 11 12 13 14 15 11 C 0.000000 12 H 1.088778 0.000000 13 H 1.087356 1.813955 0.000000 14 C 2.434978 3.410538 2.736400 0.000000 15 H 2.736286 3.794632 2.589442 1.087355 0.000000 16 H 3.410573 4.290164 3.794723 1.088777 1.813963 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431485 -0.000120 -0.266434 2 1 0 1.825200 -0.000232 -1.282476 3 6 0 0.964877 -1.217525 0.255377 4 1 0 1.316940 -2.145214 -0.192818 5 1 0 0.819890 -1.294583 1.330267 6 6 0 0.965072 1.217465 0.255166 7 1 0 0.820312 1.294905 1.330058 8 1 0 1.317180 2.144957 -0.193407 9 6 0 -1.431461 0.000018 0.266464 10 1 0 -1.825025 -0.000064 1.282567 11 6 0 -0.964970 1.217552 -0.255181 12 1 0 -1.316987 2.145087 0.193373 13 1 0 -0.820199 1.294941 -1.330074 14 6 0 -0.965021 -1.217426 -0.255399 15 1 0 -0.820071 -1.294501 -1.330290 16 1 0 -1.317136 -2.145077 0.192836 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5175885 4.0197091 2.4441564 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 230.2117493557 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\g\chair_DFT_6-31_d_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000001 0.002800 0.000156 Ang= 0.32 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556906549 A.U. after 11 cycles NFock= 11 Conv=0.67D-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 0.001418795 0.000007942 0.000795516 2 1 -0.000124213 -0.000000962 -0.000604308 3 6 -0.001296507 -0.000202353 -0.000725445 4 1 0.000281069 -0.000417306 -0.000031454 5 1 0.000133750 -0.000158292 0.000506401 6 6 -0.001294114 0.000200017 -0.000735285 7 1 0.000131951 0.000151924 0.000507036 8 1 0.000280499 0.000419707 -0.000025773 9 6 -0.001419877 0.000007265 -0.000800186 10 1 0.000120306 -0.000000282 0.000601280 11 6 0.001297266 0.000199842 0.000737835 12 1 -0.000279061 0.000419829 0.000026226 13 1 -0.000135031 0.000152054 -0.000507488 14 6 0.001301690 -0.000204037 0.000735169 15 1 -0.000135476 -0.000157538 -0.000508301 16 1 -0.000281047 -0.000417811 0.000028778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419877 RMS 0.000600736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853965 RMS 0.000267664 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 --- -0.03854 0.00489 0.00871 0.01046 0.01194 Eigenvalues --- 0.01539 0.02508 0.02619 0.03857 0.03979 Eigenvalues --- 0.04159 0.04311 0.05333 0.05411 0.05425 Eigenvalues --- 0.05605 0.05682 0.05844 0.06159 0.06833 Eigenvalues --- 0.06984 0.07277 0.08320 0.10886 0.11915 Eigenvalues --- 0.13768 0.14653 0.15268 0.37519 0.37936 Eigenvalues --- 0.37976 0.38166 0.38193 0.38296 0.38312 Eigenvalues --- 0.38516 0.38599 0.38671 0.38939 0.45580 Eigenvalues --- 0.49272 0.51542 Eigenvectors required to have negative eigenvalues: R9 R6 D42 D35 D4 1 -0.56622 0.56617 -0.11129 -0.11121 -0.11113 D11 D39 D32 D1 D8 1 -0.11110 -0.10807 -0.10805 -0.10796 -0.10788 RFO step: Lambda0=4.937402223D-11 Lambda=-1.29926398D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00565329 RMS(Int)= 0.00006740 Iteration 2 RMS(Cart)= 0.00004859 RMS(Int)= 0.00004840 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 0.00052 0.00000 0.00177 0.00177 2.06093 R2 2.65376 0.00085 0.00000 0.00500 0.00500 2.65876 R3 2.65379 0.00085 0.00000 0.00497 0.00497 2.65876 R4 2.05749 0.00046 0.00000 0.00203 0.00203 2.05952 R5 2.05481 0.00049 0.00000 0.00222 0.00222 2.05703 R6 3.77255 -0.00027 0.00000 -0.04491 -0.04491 3.72764 R7 2.05481 0.00049 0.00000 0.00222 0.00222 2.05703 R8 2.05749 0.00046 0.00000 0.00202 0.00202 2.05952 R9 3.77260 -0.00027 0.00000 -0.04496 -0.04496 3.72765 R10 2.05916 0.00052 0.00000 0.00177 0.00177 2.06092 R11 2.65378 0.00085 0.00000 0.00497 0.00497 2.65875 R12 2.65376 0.00085 0.00000 0.00500 0.00500 2.65876 R13 2.05749 0.00046 0.00000 0.00202 0.00202 2.05951 R14 2.05480 0.00049 0.00000 0.00222 0.00222 2.05703 R15 2.05480 0.00049 0.00000 0.00222 0.00222 2.05703 R16 2.05749 0.00046 0.00000 0.00202 0.00202 2.05951 A1 2.05606 -0.00006 0.00000 -0.00239 -0.00246 2.05360 A2 2.05604 -0.00006 0.00000 -0.00237 -0.00244 2.05360 A3 2.09817 0.00004 0.00000 -0.00385 -0.00398 2.09419 A4 2.06945 0.00001 0.00000 -0.00450 -0.00458 2.06487 A5 2.06355 -0.00007 0.00000 -0.00396 -0.00408 2.05947 A6 1.79886 0.00008 0.00000 0.00845 0.00847 1.80734 A7 1.97106 -0.00009 0.00000 -0.00634 -0.00643 1.96463 A8 1.77962 0.00009 0.00000 0.00638 0.00639 1.78601 A9 1.69514 0.00005 0.00000 0.00902 0.00903 1.70417 A10 2.06364 -0.00007 0.00000 -0.00403 -0.00416 2.05948 A11 2.06935 0.00002 0.00000 -0.00441 -0.00449 2.06485 A12 1.79895 0.00008 0.00000 0.00838 0.00840 1.80735 A13 1.97106 -0.00009 0.00000 -0.00633 -0.00643 1.96463 A14 1.69511 0.00005 0.00000 0.00905 0.00906 1.70417 A15 1.77960 0.00009 0.00000 0.00640 0.00640 1.78601 A16 2.05604 -0.00006 0.00000 -0.00237 -0.00244 2.05360 A17 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A18 2.09815 0.00004 0.00000 -0.00385 -0.00398 2.09418 A19 1.79892 0.00008 0.00000 0.00842 0.00844 1.80736 A20 1.77960 0.00009 0.00000 0.00640 0.00640 1.78600 A21 1.69511 0.00005 0.00000 0.00904 0.00905 1.70416 A22 2.06936 0.00002 0.00000 -0.00442 -0.00450 2.06486 A23 2.06364 -0.00007 0.00000 -0.00404 -0.00416 2.05948 A24 1.97107 -0.00009 0.00000 -0.00635 -0.00644 1.96463 A25 1.79882 0.00008 0.00000 0.00849 0.00851 1.80734 A26 1.69517 0.00005 0.00000 0.00900 0.00901 1.70417 A27 1.77957 0.00009 0.00000 0.00643 0.00644 1.78601 A28 2.06358 -0.00007 0.00000 -0.00399 -0.00412 2.05947 A29 2.06944 0.00002 0.00000 -0.00449 -0.00457 2.06487 A30 1.97109 -0.00009 0.00000 -0.00636 -0.00645 1.96463 D1 0.37153 0.00024 0.00000 0.02004 0.02000 0.39154 D2 2.86299 -0.00002 0.00000 -0.00598 -0.00596 2.85703 D3 -1.57690 0.00007 0.00000 0.00856 0.00855 -1.56835 D4 3.10361 -0.00001 0.00000 -0.00350 -0.00352 3.10009 D5 -0.68812 -0.00027 0.00000 -0.02953 -0.02948 -0.71761 D6 1.15517 -0.00018 0.00000 -0.01499 -0.01497 1.14020 D7 -2.86271 0.00002 0.00000 0.00578 0.00575 -2.85697 D8 -0.37130 -0.00025 0.00000 -0.02023 -0.02019 -0.39149 D9 1.57712 -0.00007 0.00000 -0.00873 -0.00873 1.56840 D10 0.68839 0.00027 0.00000 0.02932 0.02928 0.71767 D11 -3.10338 0.00001 0.00000 0.00332 0.00333 -3.10004 D12 -1.15496 0.00018 0.00000 0.01482 0.01480 -1.14015 D13 -0.94707 0.00012 0.00000 0.00352 0.00353 -0.94353 D14 1.16877 0.00008 0.00000 0.00482 0.00484 1.17361 D15 -3.10143 0.00003 0.00000 0.00233 0.00233 -3.09910 D16 -3.10148 0.00003 0.00000 0.00238 0.00238 -3.09910 D17 -0.98565 0.00000 0.00000 0.00368 0.00369 -0.98196 D18 1.02734 -0.00006 0.00000 0.00118 0.00117 1.02851 D19 1.16874 0.00009 0.00000 0.00486 0.00488 1.17361 D20 -2.99862 0.00005 0.00000 0.00616 0.00619 -2.99243 D21 -0.98563 0.00000 0.00000 0.00366 0.00367 -0.98196 D22 0.94659 -0.00012 0.00000 -0.00314 -0.00316 0.94343 D23 3.10091 -0.00003 0.00000 -0.00192 -0.00192 3.09900 D24 -1.16931 -0.00008 0.00000 -0.00439 -0.00442 -1.17372 D25 -1.16932 -0.00008 0.00000 -0.00439 -0.00441 -1.17373 D26 0.98501 0.00001 0.00000 -0.00316 -0.00317 0.98184 D27 2.99797 -0.00005 0.00000 -0.00564 -0.00567 2.99230 D28 3.10092 -0.00003 0.00000 -0.00192 -0.00193 3.09899 D29 -1.02794 0.00006 0.00000 -0.00070 -0.00069 -1.02863 D30 0.98502 0.00001 0.00000 -0.00318 -0.00319 0.98184 D31 1.57697 -0.00007 0.00000 -0.00860 -0.00860 1.56837 D32 -0.37144 -0.00024 0.00000 -0.02012 -0.02009 -0.39152 D33 -2.86289 0.00002 0.00000 0.00592 0.00589 -2.85700 D34 -1.15505 0.00019 0.00000 0.01490 0.01489 -1.14016 D35 -3.10345 0.00001 0.00000 0.00338 0.00340 -3.10005 D36 0.68828 0.00027 0.00000 0.02942 0.02938 0.71765 D37 -1.57676 0.00007 0.00000 0.00844 0.00843 -1.56832 D38 2.86311 -0.00002 0.00000 -0.00609 -0.00606 2.85705 D39 0.37159 0.00025 0.00000 0.02002 0.01998 0.39157 D40 1.15526 -0.00019 0.00000 -0.01507 -0.01505 1.14020 D41 -0.68806 -0.00027 0.00000 -0.02959 -0.02955 -0.71760 D42 3.10360 -0.00001 0.00000 -0.00349 -0.00351 3.10010 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.021958 0.001800 NO RMS Displacement 0.005646 0.001200 NO Predicted change in Energy=-6.575505D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429878 0.000408 -0.271539 2 1 0 1.814546 0.000480 -1.292042 3 6 0 0.955095 -1.218085 0.247474 4 1 0 1.312020 -2.144990 -0.201104 5 1 0 0.825339 -1.298506 1.325248 6 6 0 0.954473 1.218682 0.247415 7 1 0 0.824731 1.299119 1.325190 8 1 0 1.310901 2.145737 -0.201248 9 6 0 -1.429826 -0.000339 0.271625 10 1 0 -1.814470 -0.000455 1.292137 11 6 0 -0.955057 1.218174 -0.247349 12 1 0 -1.311966 2.145053 0.201293 13 1 0 -0.825350 1.298653 -1.325124 14 6 0 -0.954406 -1.218586 -0.247381 15 1 0 -0.824612 -1.298942 -1.325155 16 1 0 -1.310847 -2.145674 0.201201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090595 0.000000 3 C 1.406953 2.143284 0.000000 4 H 2.149786 2.458805 1.089849 0.000000 5 H 2.145314 3.084818 1.088532 1.811945 0.000000 6 C 1.406953 2.143285 2.436768 3.412228 2.741284 7 H 2.145319 3.084817 2.741310 3.798540 2.597625 8 H 2.149776 2.458783 3.412221 4.290727 3.798523 9 C 2.910830 3.601528 2.677936 3.512936 2.807335 10 H 3.601510 4.455081 3.200693 4.074769 2.941875 11 C 2.677957 3.200760 3.135106 4.056186 3.460715 12 H 3.512945 4.074840 4.056156 5.044968 4.205883 13 H 2.807407 2.942006 3.460783 4.206002 4.061340 14 C 2.677935 3.200708 1.972581 2.448888 2.376351 15 H 2.807337 2.941896 2.376354 2.558220 3.122015 16 H 3.512936 4.074781 2.448889 2.653542 2.558216 6 7 8 9 10 6 C 0.000000 7 H 1.088532 0.000000 8 H 1.089849 1.811943 0.000000 9 C 2.677962 2.807422 3.512953 0.000000 10 H 3.200748 2.942001 4.074836 1.090594 0.000000 11 C 1.972586 2.376357 2.448891 1.406952 2.143283 12 H 2.448885 2.558168 2.653578 2.149778 2.458792 13 H 2.376351 3.122007 2.558167 2.145316 3.084817 14 C 3.135110 3.460801 4.056157 1.406953 2.143284 15 H 3.460716 4.061352 4.205877 2.145311 3.084818 16 H 4.056193 4.206024 5.044972 2.149785 2.458808 11 12 13 14 15 11 C 0.000000 12 H 1.089848 0.000000 13 H 1.088532 1.811943 0.000000 14 C 2.436759 3.412217 2.741291 0.000000 15 H 2.741269 3.798508 2.597595 1.088532 0.000000 16 H 3.412221 4.290727 3.798521 1.089848 1.811945 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431791 -0.000083 -0.261157 2 1 0 1.823882 -0.000125 -1.278832 3 6 0 0.952859 -1.218429 0.254374 4 1 0 1.312751 -2.145443 -0.191599 5 1 0 0.815231 -1.298815 1.331174 6 6 0 0.953001 1.218339 0.254328 7 1 0 0.815438 1.298810 1.331130 8 1 0 1.312978 2.145284 -0.191720 9 6 0 -1.431793 0.000064 0.261162 10 1 0 -1.823861 0.000064 1.278845 11 6 0 -0.952874 1.218431 -0.254330 12 1 0 -1.312752 2.145420 0.191706 13 1 0 -0.815295 1.298875 -1.331132 14 6 0 -0.952987 -1.218329 -0.254376 15 1 0 -0.815372 -1.298720 -1.331177 16 1 0 -1.312977 -2.145307 0.191592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155318 4.0608397 2.4562907 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 230.5407907537 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\g\chair_DFT_6-31_d_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001237 0.000002 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 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000189973 -0.000000544 -0.000053485 2 1 -0.000060760 -0.000000097 0.000032104 3 6 -0.000193486 -0.000154128 -0.000020496 4 1 -0.000004106 0.000019595 0.000028283 5 1 0.000031002 -0.000028366 -0.000018470 6 6 -0.000192794 0.000154882 -0.000020749 7 1 0.000029736 0.000027373 -0.000018734 8 1 -0.000004182 -0.000019082 0.000029038 9 6 -0.000188237 -0.000000335 0.000053554 10 1 0.000059658 -0.000000124 -0.000032116 11 6 0.000192968 0.000156295 0.000020522 12 1 0.000003941 -0.000018927 -0.000028812 13 1 -0.000030436 0.000027628 0.000018441 14 6 0.000193340 -0.000154644 0.000020698 15 1 -0.000031033 -0.000028599 0.000018327 16 1 0.000004418 0.000019072 -0.000028105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193486 RMS 0.000084978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167710 RMS 0.000042631 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 --- -0.03853 0.00489 0.00778 0.01001 0.01194 Eigenvalues --- 0.01537 0.02507 0.02618 0.03856 0.03977 Eigenvalues --- 0.04157 0.04309 0.05332 0.05408 0.05425 Eigenvalues --- 0.05602 0.05680 0.05843 0.06161 0.06829 Eigenvalues --- 0.06981 0.07275 0.08321 0.10877 0.11894 Eigenvalues --- 0.13754 0.14644 0.15257 0.37516 0.37936 Eigenvalues --- 0.37976 0.38166 0.38193 0.38296 0.38312 Eigenvalues --- 0.38520 0.38599 0.38671 0.38938 0.45577 Eigenvalues --- 0.49271 0.51413 Eigenvectors required to have negative eigenvalues: R9 R6 D42 D35 D4 1 0.56655 -0.56655 0.11060 0.11052 0.11044 D11 D39 D32 D1 D8 1 0.11041 0.10724 0.10720 0.10714 0.10704 RFO step: Lambda0=1.766902596D-12 Lambda=-3.94386259D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132161 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R2 2.65876 0.00017 0.00000 0.00103 0.00103 2.65978 R3 2.65876 0.00017 0.00000 0.00103 0.00103 2.65978 R4 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R5 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R6 3.72764 -0.00010 0.00000 -0.00951 -0.00951 3.71813 R7 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R8 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R9 3.72765 -0.00010 0.00000 -0.00952 -0.00952 3.71813 R10 2.06092 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R11 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R12 2.65876 0.00017 0.00000 0.00103 0.00103 2.65978 R13 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R14 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R15 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R16 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 A1 2.05360 -0.00002 0.00000 -0.00047 -0.00048 2.05313 A2 2.05360 -0.00002 0.00000 -0.00047 -0.00048 2.05313 A3 2.09419 0.00003 0.00000 -0.00062 -0.00062 2.09356 A4 2.06487 0.00002 0.00000 -0.00095 -0.00095 2.06392 A5 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A6 1.80734 0.00000 0.00000 0.00142 0.00142 1.80876 A7 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A8 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A9 1.70417 0.00002 0.00000 0.00189 0.00189 1.70606 A10 2.05948 -0.00001 0.00000 -0.00061 -0.00061 2.05887 A11 2.06485 0.00002 0.00000 -0.00094 -0.00094 2.06392 A12 1.80735 0.00000 0.00000 0.00140 0.00140 1.80876 A13 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A14 1.70417 0.00002 0.00000 0.00189 0.00189 1.70606 A15 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A16 2.05360 -0.00002 0.00000 -0.00048 -0.00048 2.05313 A17 2.05360 -0.00002 0.00000 -0.00047 -0.00048 2.05313 A18 2.09418 0.00003 0.00000 -0.00061 -0.00061 2.09356 A19 1.80736 -0.00001 0.00000 0.00140 0.00140 1.80876 A20 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A21 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A22 2.06486 0.00002 0.00000 -0.00094 -0.00094 2.06392 A23 2.05948 -0.00001 0.00000 -0.00060 -0.00061 2.05887 A24 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A25 1.80734 -0.00001 0.00000 0.00142 0.00142 1.80876 A26 1.70417 0.00002 0.00000 0.00189 0.00189 1.70606 A27 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A28 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A29 2.06487 0.00002 0.00000 -0.00095 -0.00095 2.06392 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 2.85703 0.00000 0.00000 -0.00142 -0.00142 2.85561 D3 -1.56835 0.00002 0.00000 0.00150 0.00150 -1.56685 D4 3.10009 0.00000 0.00000 -0.00077 -0.00077 3.09932 D5 -0.71761 -0.00002 0.00000 -0.00546 -0.00546 -0.72306 D6 1.14020 0.00000 0.00000 -0.00254 -0.00254 1.13766 D7 -2.85697 0.00000 0.00000 0.00135 0.00135 -2.85561 D8 -0.39149 -0.00002 0.00000 -0.00332 -0.00332 -0.39481 D9 1.56840 -0.00002 0.00000 -0.00155 -0.00155 1.56685 D10 0.71767 0.00002 0.00000 0.00539 0.00539 0.72306 D11 -3.10004 0.00000 0.00000 0.00072 0.00072 -3.09932 D12 -1.14015 0.00000 0.00000 0.00249 0.00249 -1.13766 D13 -0.94353 0.00003 0.00000 0.00069 0.00069 -0.94284 D14 1.17361 0.00002 0.00000 0.00117 0.00117 1.17478 D15 -3.09910 0.00001 0.00000 0.00070 0.00070 -3.09840 D16 -3.09910 0.00001 0.00000 0.00070 0.00070 -3.09840 D17 -0.98196 0.00001 0.00000 0.00119 0.00119 -0.98077 D18 1.02851 -0.00001 0.00000 0.00072 0.00072 1.02923 D19 1.17361 0.00002 0.00000 0.00117 0.00117 1.17478 D20 -2.99243 0.00002 0.00000 0.00165 0.00165 -2.99078 D21 -0.98196 0.00001 0.00000 0.00118 0.00118 -0.98077 D22 0.94343 -0.00003 0.00000 -0.00059 -0.00059 0.94284 D23 3.09900 -0.00001 0.00000 -0.00060 -0.00060 3.09840 D24 -1.17372 -0.00002 0.00000 -0.00106 -0.00106 -1.17478 D25 -1.17373 -0.00002 0.00000 -0.00105 -0.00105 -1.17478 D26 0.98184 0.00000 0.00000 -0.00106 -0.00106 0.98078 D27 2.99230 -0.00002 0.00000 -0.00152 -0.00152 2.99078 D28 3.09899 -0.00001 0.00000 -0.00059 -0.00059 3.09840 D29 -1.02863 0.00001 0.00000 -0.00060 -0.00060 -1.02923 D30 0.98184 0.00000 0.00000 -0.00106 -0.00106 0.98077 D31 1.56837 -0.00002 0.00000 -0.00152 -0.00152 1.56685 D32 -0.39152 -0.00002 0.00000 -0.00329 -0.00329 -0.39481 D33 -2.85700 0.00000 0.00000 0.00139 0.00139 -2.85561 D34 -1.14016 0.00000 0.00000 0.00250 0.00250 -1.13766 D35 -3.10005 0.00000 0.00000 0.00073 0.00073 -3.09932 D36 0.71765 0.00002 0.00000 0.00541 0.00541 0.72306 D37 -1.56832 0.00002 0.00000 0.00148 0.00148 -1.56685 D38 2.85705 0.00000 0.00000 -0.00144 -0.00144 2.85561 D39 0.39157 0.00002 0.00000 0.00324 0.00324 0.39481 D40 1.14020 0.00000 0.00000 -0.00254 -0.00254 1.13766 D41 -0.71760 -0.00002 0.00000 -0.00546 -0.00546 -0.72306 D42 3.10010 0.00000 0.00000 -0.00077 -0.00078 3.09932 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004707 0.001800 NO RMS Displacement 0.001321 0.001200 NO Predicted change in Energy=-1.971899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429392 0.000417 -0.271048 2 1 0 1.813429 0.000512 -1.291729 3 6 0 0.952622 -1.218340 0.246994 4 1 0 1.310735 -2.144879 -0.201476 5 1 0 0.824749 -1.299627 1.324990 6 6 0 0.951984 1.218931 0.246980 7 1 0 0.824070 1.300164 1.324974 8 1 0 1.309613 2.145652 -0.201501 9 6 0 -1.429336 -0.000326 0.271128 10 1 0 -1.813372 -0.000420 1.291809 11 6 0 -0.952566 1.218430 -0.246914 12 1 0 -1.310678 2.144970 0.201554 13 1 0 -0.824693 1.299717 -1.324910 14 6 0 -0.951928 -1.218840 -0.246899 15 1 0 -0.824014 -1.300072 -1.324894 16 1 0 -1.309558 -2.145561 0.201580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143421 0.000000 4 H 2.149701 2.458466 1.089883 0.000000 5 H 2.145470 3.084650 1.088592 1.811278 0.000000 6 C 1.407496 2.143422 2.437271 3.412482 2.742522 7 H 2.145470 3.084649 2.742522 3.799370 2.599791 8 H 2.149701 2.458466 3.412482 4.290531 3.799370 9 C 2.909687 3.599728 2.675418 3.511473 2.807082 10 H 3.599728 4.452904 3.197763 4.072916 2.940872 11 C 2.675418 3.197763 3.132337 4.054188 3.459819 12 H 3.511473 4.072916 4.054188 5.043515 4.205640 13 H 2.807081 2.940871 3.459818 4.205639 4.061923 14 C 2.675418 3.197763 1.967547 2.445251 2.373593 15 H 2.807081 2.940871 2.373594 2.555957 3.120946 16 H 3.511474 4.072916 2.445252 2.651110 2.555958 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811278 0.000000 9 C 2.675417 2.807081 3.511473 0.000000 10 H 3.197762 2.940870 4.072915 1.090538 0.000000 11 C 1.967547 2.373594 2.445252 1.407496 2.143421 12 H 2.445251 2.555958 2.651109 2.149701 2.458466 13 H 2.373593 3.120946 2.555957 2.145470 3.084649 14 C 3.132336 3.459818 4.054188 1.407496 2.143422 15 H 3.459817 4.061922 4.205638 2.145470 3.084650 16 H 4.054188 4.205639 5.043515 2.149702 2.458467 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088592 1.811278 0.000000 14 C 2.437270 3.412482 2.742522 0.000000 15 H 2.742521 3.799369 2.599790 1.088592 0.000000 16 H 3.412481 4.290531 3.799370 1.089883 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431389 0.000013 -0.260182 2 1 0 1.823197 0.000016 -1.277905 3 6 0 0.950376 -1.218627 0.254200 4 1 0 1.311663 -2.145254 -0.191534 5 1 0 0.814267 -1.299889 1.331189 6 6 0 0.950353 1.218644 0.254200 7 1 0 0.814244 1.299902 1.331189 8 1 0 1.311625 2.145277 -0.191533 9 6 0 -1.431389 -0.000012 0.260182 10 1 0 -1.823196 -0.000015 1.277906 11 6 0 -0.950376 1.218627 -0.254200 12 1 0 -1.311663 2.145254 0.191533 13 1 0 -0.814267 1.299888 -1.331189 14 6 0 -0.950354 -1.218644 -0.254200 15 1 0 -0.814244 -1.299902 -1.331189 16 1 0 -1.311626 -2.145277 0.191532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147737 4.0709016 2.4592507 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 230.6275635728 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\g\chair_DFT_6-31_d_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000232 -0.000030 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=0.57D-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 0.000015794 -0.000000025 -0.000034220 2 1 -0.000005229 0.000000014 0.000007351 3 6 -0.000001637 -0.000024630 0.000013854 4 1 -0.000002266 0.000005998 -0.000000950 5 1 0.000004226 0.000000360 -0.000007414 6 6 -0.000001394 0.000024582 0.000014100 7 1 0.000004157 -0.000000338 -0.000007523 8 1 -0.000002300 -0.000005970 -0.000001011 9 6 -0.000015941 -0.000000230 0.000034235 10 1 0.000005191 -0.000000051 -0.000007319 11 6 0.000001821 0.000024862 -0.000014090 12 1 0.000002239 -0.000005991 0.000001039 13 1 -0.000004269 -0.000000395 0.000007455 14 6 0.000001493 -0.000024512 -0.000014067 15 1 -0.000004199 0.000000344 0.000007501 16 1 0.000002315 0.000005980 0.000001058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034235 RMS 0.000011814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022094 RMS 0.000005375 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03853 0.00489 0.00788 0.01005 0.01194 Eigenvalues --- 0.01538 0.02507 0.02618 0.03855 0.03977 Eigenvalues --- 0.04156 0.04309 0.05332 0.05408 0.05423 Eigenvalues --- 0.05601 0.05679 0.05842 0.06156 0.06828 Eigenvalues --- 0.06980 0.07275 0.08313 0.10875 0.11890 Eigenvalues --- 0.13751 0.14642 0.15254 0.37516 0.37935 Eigenvalues --- 0.37960 0.38166 0.38193 0.38295 0.38312 Eigenvalues --- 0.38511 0.38599 0.38671 0.38938 0.45576 Eigenvalues --- 0.49271 0.51426 Eigenvectors required to have negative eigenvalues: R9 R6 D42 D35 D4 1 -0.56662 0.56660 -0.11048 -0.11040 -0.11031 D11 D39 D32 D1 D8 1 -0.11029 -0.10709 -0.10705 -0.10698 -0.10689 RFO step: Lambda0=4.805184028D-15 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002384 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 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R2 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R4 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R5 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R6 3.71813 0.00000 0.00000 0.00011 0.00011 3.71824 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R9 3.71813 0.00000 0.00000 0.00011 0.00011 3.71824 R10 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R11 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R16 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A3 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A4 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A9 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A10 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A11 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 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 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A15 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A16 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A17 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A18 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A19 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A20 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A21 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A22 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A23 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A24 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A27 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A28 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A29 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 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 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D3 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D4 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D5 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D6 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D7 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D8 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D9 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D10 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D11 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D12 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D13 -0.94284 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D14 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D15 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D16 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D17 -0.98077 0.00000 0.00000 0.00001 0.00001 -0.98077 D18 1.02923 0.00000 0.00000 0.00002 0.00002 1.02926 D19 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D20 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D21 -0.98077 0.00000 0.00000 0.00001 0.00001 -0.98077 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 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D26 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D27 2.99078 0.00000 0.00000 0.00001 0.00001 2.99079 D28 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D29 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02926 D30 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D31 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D32 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D33 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D34 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D35 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D36 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D37 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D38 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D39 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D40 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D41 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D42 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000070 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.301027D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9675 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6355 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9524 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2537 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9646 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6341 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4945 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3892 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7501 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9645 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2537 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7502 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3893 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6355 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9524 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3892 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7501 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2537 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9646 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4945 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7501 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3893 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9645 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2537 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6208 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6146 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -89.7737 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.5778 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.4284 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 65.1833 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -163.6145 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -22.621 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 89.7737 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 41.4285 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5779 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -65.1833 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.021 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 67.3099 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.5252 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.5252 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.1942 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 58.9706 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 67.31 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -171.3591 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.1942 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.021 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.5252 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -67.31 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -67.3099 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.1943 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 171.3591 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.5252 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -58.9706 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.1942 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 89.7737 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.6209 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -163.6146 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -65.1833 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.5779 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 41.4283 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -89.7737 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 163.6146 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 22.621 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 65.1833 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -41.4284 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.578 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429392 0.000417 -0.271048 2 1 0 1.813429 0.000512 -1.291729 3 6 0 0.952622 -1.218340 0.246994 4 1 0 1.310735 -2.144879 -0.201476 5 1 0 0.824749 -1.299627 1.324990 6 6 0 0.951984 1.218931 0.246980 7 1 0 0.824070 1.300164 1.324974 8 1 0 1.309613 2.145652 -0.201501 9 6 0 -1.429336 -0.000326 0.271128 10 1 0 -1.813372 -0.000420 1.291809 11 6 0 -0.952566 1.218430 -0.246914 12 1 0 -1.310678 2.144970 0.201554 13 1 0 -0.824693 1.299717 -1.324910 14 6 0 -0.951928 -1.218840 -0.246899 15 1 0 -0.824014 -1.300072 -1.324894 16 1 0 -1.309558 -2.145561 0.201580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143421 0.000000 4 H 2.149701 2.458466 1.089883 0.000000 5 H 2.145470 3.084650 1.088592 1.811278 0.000000 6 C 1.407496 2.143422 2.437271 3.412482 2.742522 7 H 2.145470 3.084649 2.742522 3.799370 2.599791 8 H 2.149701 2.458466 3.412482 4.290531 3.799370 9 C 2.909687 3.599728 2.675418 3.511473 2.807082 10 H 3.599728 4.452904 3.197763 4.072916 2.940872 11 C 2.675418 3.197763 3.132337 4.054188 3.459819 12 H 3.511473 4.072916 4.054188 5.043515 4.205640 13 H 2.807081 2.940871 3.459818 4.205639 4.061923 14 C 2.675418 3.197763 1.967547 2.445251 2.373593 15 H 2.807081 2.940871 2.373594 2.555957 3.120946 16 H 3.511474 4.072916 2.445252 2.651110 2.555958 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811278 0.000000 9 C 2.675417 2.807081 3.511473 0.000000 10 H 3.197762 2.940870 4.072915 1.090538 0.000000 11 C 1.967547 2.373594 2.445252 1.407496 2.143421 12 H 2.445251 2.555958 2.651109 2.149701 2.458466 13 H 2.373593 3.120946 2.555957 2.145470 3.084649 14 C 3.132336 3.459818 4.054188 1.407496 2.143422 15 H 3.459817 4.061922 4.205638 2.145470 3.084650 16 H 4.054188 4.205639 5.043515 2.149702 2.458467 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088592 1.811278 0.000000 14 C 2.437270 3.412482 2.742522 0.000000 15 H 2.742521 3.799369 2.599790 1.088592 0.000000 16 H 3.412481 4.290531 3.799370 1.089883 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431389 0.000013 -0.260182 2 1 0 1.823197 0.000016 -1.277905 3 6 0 0.950376 -1.218627 0.254200 4 1 0 1.311663 -2.145254 -0.191534 5 1 0 0.814267 -1.299889 1.331189 6 6 0 0.950353 1.218644 0.254200 7 1 0 0.814244 1.299902 1.331189 8 1 0 1.311625 2.145277 -0.191533 9 6 0 -1.431389 -0.000012 0.260182 10 1 0 -1.823196 -0.000015 1.277906 11 6 0 -0.950376 1.218627 -0.254200 12 1 0 -1.311663 2.145254 0.191533 13 1 0 -0.814267 1.299888 -1.331189 14 6 0 -0.950354 -1.218644 -0.254200 15 1 0 -0.814244 -1.299902 -1.331189 16 1 0 -1.311626 -2.145277 0.191532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147737 4.0709016 2.4592507 ********************************************************************** 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 0.31674 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 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831592 0.377856 0.552865 -0.028095 -0.033089 0.552865 2 H 0.377856 0.616932 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552865 -0.053272 5.092113 0.359563 0.375396 -0.047609 4 H -0.028095 -0.007270 0.359563 0.577363 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552865 -0.053272 -0.047609 0.005478 -0.008052 5.092114 7 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 8 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 C -0.055274 -0.000547 -0.040062 0.002172 -0.007663 -0.040062 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040062 -0.001121 -0.021657 0.000565 -0.000150 0.148781 12 H 0.002172 -0.000048 0.000565 -0.000002 -0.000044 -0.009392 13 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023416 14 C -0.040062 -0.001121 0.148781 -0.009392 -0.023416 -0.021657 15 H -0.007663 0.001524 -0.023416 -0.002091 0.002412 -0.000150 16 H 0.002172 -0.000048 -0.009392 -0.000788 -0.002091 0.000565 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055274 -0.000547 -0.040062 0.002172 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008052 0.005478 -0.040062 -0.001121 -0.021657 0.000565 4 H -0.000122 -0.000204 0.002172 -0.000048 0.000565 -0.000002 5 H 0.004809 -0.000122 -0.007663 0.001524 -0.000150 -0.000044 6 C 0.375396 0.359563 -0.040062 -0.001121 0.148781 -0.009392 7 H 0.575623 -0.041723 -0.007663 0.001524 -0.023416 -0.002091 8 H -0.041723 0.577363 0.002172 -0.000048 -0.009392 -0.000788 9 C -0.007663 0.002172 4.831591 0.377856 0.552866 -0.028095 10 H 0.001524 -0.000048 0.377856 0.616932 -0.053272 -0.007270 11 C -0.023416 -0.009392 0.552866 -0.053272 5.092113 0.359563 12 H -0.002091 -0.000788 -0.028095 -0.007270 0.359563 0.577363 13 H 0.002412 -0.002091 -0.033089 0.005619 0.375396 -0.041723 14 C -0.000150 0.000565 0.552865 -0.053272 -0.047609 0.005478 15 H 0.000066 -0.000044 -0.033089 0.005619 -0.008052 -0.000122 16 H -0.000044 -0.000002 -0.028095 -0.007270 0.005478 -0.000204 13 14 15 16 1 C -0.007663 -0.040062 -0.007663 0.002172 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.000150 0.148781 -0.023416 -0.009392 4 H -0.000044 -0.009392 -0.002091 -0.000788 5 H 0.000066 -0.023416 0.002412 -0.002091 6 C -0.023416 -0.021657 -0.000150 0.000565 7 H 0.002412 -0.000150 0.000066 -0.000044 8 H -0.002091 0.000565 -0.000044 -0.000002 9 C -0.033089 0.552865 -0.033089 -0.028095 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047609 -0.008052 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575623 -0.008052 0.004809 -0.000122 14 C -0.008052 5.092113 0.375396 0.359563 15 H 0.004809 0.375396 0.575623 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577363 Mulliken charges: 1 1 C -0.045885 2 H 0.114868 3 C -0.330029 4 H 0.144637 5 H 0.150901 6 C -0.330029 7 H 0.150901 8 H 0.144637 9 C -0.045884 10 H 0.114868 11 C -0.330029 12 H 0.144637 13 H 0.150901 14 C -0.330029 15 H 0.150901 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068983 3 C -0.034492 6 C -0.034492 9 C 0.068984 11 C -0.034492 14 C -0.034492 Electronic spatial extent (au): = 571.0633 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= -0.0001 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5855 ZZ= 1.7135 XY= -0.0001 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= -386.0151 YYYY= -319.8187 ZZZZ= -91.2956 XXXY= -0.0004 XXXZ= -10.2055 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4070 XXZZ= -73.1125 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306275635728D+02 E-N=-1.003390271801D+03 KE= 2.321956779957D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FTS|RB3LYP|6-31G(d)|C6H10|JO1213|08-Dec -2015|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty||Title Card Required||0,1|C,1.4293922093,0.0004174629,-0.2710475063 |H,1.8134289934,0.0005115428,-1.2917286518|C,0.9526218431,-1.218339514 1,0.2469944696|H,1.3107345948,-2.1448787306,-0.2014756401|H,0.82474939 01,-1.2996270977,1.3249897043|C,0.9519841391,1.2189310727,0.2469796521 |H,0.8240699771,1.300164063,1.3249742259|H,1.3096132827,2.1456520777,- 0.201500649|C,-1.4293357277,-0.0003260708,0.2711279989|H,-1.813372088, -0.0004197105,1.2918092365|C,-0.9525656374,1.2184303971,-0.2469144215| H,-1.3106782053,2.1449702006,0.2015544349|H,-0.8246925472,1.2997174125 ,-1.3249097118|C,-0.9519283136,-1.218839856,-0.2468994733|H,-0.8240136 406,-1.3000723594,-1.3248939896|H,-1.3095577897,-2.1455610403,0.201580 131||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=5.704e-009 |RMSF=1.181e-005|Dipole=-0.0000004,0.0000001,0.|Quadrupole=-3.2149094, 1.9222769,1.2926325,-0.0013501,-1.2077697,-0.0003196|PG=C01 [X(C6H10)] ||@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 13:38:38 2015. 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\g\chair_DFT_6-31_d_berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4293922093,0.0004174629,-0.2710475063 H,0,1.8134289934,0.0005115428,-1.2917286518 C,0,0.9526218431,-1.2183395141,0.2469944696 H,0,1.3107345948,-2.1448787306,-0.2014756401 H,0,0.8247493901,-1.2996270977,1.3249897043 C,0,0.9519841391,1.2189310727,0.2469796521 H,0,0.8240699771,1.300164063,1.3249742259 H,0,1.3096132827,2.1456520777,-0.201500649 C,0,-1.4293357277,-0.0003260708,0.2711279989 H,0,-1.813372088,-0.0004197105,1.2918092365 C,0,-0.9525656374,1.2184303971,-0.2469144215 H,0,-1.3106782053,2.1449702006,0.2015544349 H,0,-0.8246925472,1.2997174125,-1.3249097118 C,0,-0.9519283136,-1.218839856,-0.2468994733 H,0,-0.8240136406,-1.3000723594,-1.3248939896 H,0,-1.3095577897,-2.1455610403,0.201580131 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9675 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4075 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6354 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6355 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9524 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2537 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9646 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.6341 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4945 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.3892 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 97.7501 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.9645 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.2537 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 97.7502 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 102.3893 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6354 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6355 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9524 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.6341 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 102.3892 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 97.7501 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2537 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.9646 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4945 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 97.7501 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 102.3893 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 117.9645 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.2537 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.6208 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.6146 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -89.7737 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.5778 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -41.4284 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 65.1833 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -163.6145 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -22.621 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 89.7737 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 41.4285 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.5779 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -65.1833 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.021 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 67.3099 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -177.5252 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.5252 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.1942 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 58.9706 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 67.31 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -171.3591 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.1942 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.021 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.5252 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -67.31 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -67.3099 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.1943 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 171.3591 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 177.5252 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -58.9706 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.1942 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 89.7737 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -22.6209 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -163.6146 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -65.1833 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.5779 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 41.4283 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -89.7737 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 163.6146 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 22.621 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 65.1833 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -41.4284 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.578 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 1.429392 0.000417 -0.271048 2 1 0 1.813429 0.000512 -1.291729 3 6 0 0.952622 -1.218340 0.246994 4 1 0 1.310735 -2.144879 -0.201476 5 1 0 0.824749 -1.299627 1.324990 6 6 0 0.951984 1.218931 0.246980 7 1 0 0.824070 1.300164 1.324974 8 1 0 1.309613 2.145652 -0.201501 9 6 0 -1.429336 -0.000326 0.271128 10 1 0 -1.813372 -0.000420 1.291809 11 6 0 -0.952566 1.218430 -0.246914 12 1 0 -1.310678 2.144970 0.201554 13 1 0 -0.824693 1.299717 -1.324910 14 6 0 -0.951928 -1.218840 -0.246899 15 1 0 -0.824014 -1.300072 -1.324894 16 1 0 -1.309558 -2.145561 0.201580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143421 0.000000 4 H 2.149701 2.458466 1.089883 0.000000 5 H 2.145470 3.084650 1.088592 1.811278 0.000000 6 C 1.407496 2.143422 2.437271 3.412482 2.742522 7 H 2.145470 3.084649 2.742522 3.799370 2.599791 8 H 2.149701 2.458466 3.412482 4.290531 3.799370 9 C 2.909687 3.599728 2.675418 3.511473 2.807082 10 H 3.599728 4.452904 3.197763 4.072916 2.940872 11 C 2.675418 3.197763 3.132337 4.054188 3.459819 12 H 3.511473 4.072916 4.054188 5.043515 4.205640 13 H 2.807081 2.940871 3.459818 4.205639 4.061923 14 C 2.675418 3.197763 1.967547 2.445251 2.373593 15 H 2.807081 2.940871 2.373594 2.555957 3.120946 16 H 3.511474 4.072916 2.445252 2.651110 2.555958 6 7 8 9 10 6 C 0.000000 7 H 1.088592 0.000000 8 H 1.089883 1.811278 0.000000 9 C 2.675417 2.807081 3.511473 0.000000 10 H 3.197762 2.940870 4.072915 1.090538 0.000000 11 C 1.967547 2.373594 2.445252 1.407496 2.143421 12 H 2.445251 2.555958 2.651109 2.149701 2.458466 13 H 2.373593 3.120946 2.555957 2.145470 3.084649 14 C 3.132336 3.459818 4.054188 1.407496 2.143422 15 H 3.459817 4.061922 4.205638 2.145470 3.084650 16 H 4.054188 4.205639 5.043515 2.149702 2.458467 11 12 13 14 15 11 C 0.000000 12 H 1.089883 0.000000 13 H 1.088592 1.811278 0.000000 14 C 2.437270 3.412482 2.742522 0.000000 15 H 2.742521 3.799369 2.599790 1.088592 0.000000 16 H 3.412481 4.290531 3.799370 1.089883 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431389 0.000013 -0.260182 2 1 0 1.823197 0.000016 -1.277905 3 6 0 0.950376 -1.218627 0.254200 4 1 0 1.311663 -2.145254 -0.191534 5 1 0 0.814267 -1.299889 1.331189 6 6 0 0.950353 1.218644 0.254200 7 1 0 0.814244 1.299902 1.331189 8 1 0 1.311625 2.145277 -0.191533 9 6 0 -1.431389 -0.000012 0.260182 10 1 0 -1.823196 -0.000015 1.277906 11 6 0 -0.950376 1.218627 -0.254200 12 1 0 -1.311663 2.145254 0.191533 13 1 0 -0.814267 1.299888 -1.331189 14 6 0 -0.950354 -1.218644 -0.254200 15 1 0 -0.814244 -1.299902 -1.331189 16 1 0 -1.311626 -2.145277 0.191532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147737 4.0709016 2.4592507 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 230.6275635728 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: "\\icnas2.cc.ic.ac.uk\jo1213\computational\Optimising the Chair and Boat transition structures\g\chair_DFT_6-31_d_berny.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=0.82D-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. 21 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= 1.51D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 264 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 0.31674 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 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831592 0.377856 0.552865 -0.028095 -0.033089 0.552865 2 H 0.377856 0.616932 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552865 -0.053272 5.092113 0.359563 0.375396 -0.047609 4 H -0.028095 -0.007270 0.359563 0.577363 -0.041723 0.005478 5 H -0.033089 0.005619 0.375396 -0.041723 0.575623 -0.008052 6 C 0.552865 -0.053272 -0.047609 0.005478 -0.008052 5.092114 7 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 8 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 9 C -0.055274 -0.000547 -0.040062 0.002172 -0.007663 -0.040062 10 H -0.000547 0.000027 -0.001121 -0.000048 0.001524 -0.001121 11 C -0.040062 -0.001121 -0.021657 0.000565 -0.000150 0.148781 12 H 0.002172 -0.000048 0.000565 -0.000002 -0.000044 -0.009392 13 H -0.007663 0.001524 -0.000150 -0.000044 0.000066 -0.023416 14 C -0.040062 -0.001121 0.148781 -0.009392 -0.023416 -0.021657 15 H -0.007663 0.001524 -0.023416 -0.002091 0.002412 -0.000150 16 H 0.002172 -0.000048 -0.009392 -0.000788 -0.002091 0.000565 7 8 9 10 11 12 1 C -0.033089 -0.028095 -0.055274 -0.000547 -0.040062 0.002172 2 H 0.005619 -0.007270 -0.000547 0.000027 -0.001121 -0.000048 3 C -0.008052 0.005478 -0.040062 -0.001121 -0.021657 0.000565 4 H -0.000122 -0.000204 0.002172 -0.000048 0.000565 -0.000002 5 H 0.004809 -0.000122 -0.007663 0.001524 -0.000150 -0.000044 6 C 0.375396 0.359563 -0.040062 -0.001121 0.148781 -0.009392 7 H 0.575623 -0.041723 -0.007663 0.001524 -0.023416 -0.002091 8 H -0.041723 0.577363 0.002172 -0.000048 -0.009392 -0.000788 9 C -0.007663 0.002172 4.831591 0.377856 0.552866 -0.028095 10 H 0.001524 -0.000048 0.377856 0.616932 -0.053272 -0.007270 11 C -0.023416 -0.009392 0.552866 -0.053272 5.092113 0.359563 12 H -0.002091 -0.000788 -0.028095 -0.007270 0.359563 0.577363 13 H 0.002412 -0.002091 -0.033089 0.005619 0.375396 -0.041723 14 C -0.000150 0.000565 0.552865 -0.053272 -0.047609 0.005478 15 H 0.000066 -0.000044 -0.033089 0.005619 -0.008052 -0.000122 16 H -0.000044 -0.000002 -0.028095 -0.007270 0.005478 -0.000204 13 14 15 16 1 C -0.007663 -0.040062 -0.007663 0.002172 2 H 0.001524 -0.001121 0.001524 -0.000048 3 C -0.000150 0.148781 -0.023416 -0.009392 4 H -0.000044 -0.009392 -0.002091 -0.000788 5 H 0.000066 -0.023416 0.002412 -0.002091 6 C -0.023416 -0.021657 -0.000150 0.000565 7 H 0.002412 -0.000150 0.000066 -0.000044 8 H -0.002091 0.000565 -0.000044 -0.000002 9 C -0.033089 0.552865 -0.033089 -0.028095 10 H 0.005619 -0.053272 0.005619 -0.007270 11 C 0.375396 -0.047609 -0.008052 0.005478 12 H -0.041723 0.005478 -0.000122 -0.000204 13 H 0.575623 -0.008052 0.004809 -0.000122 14 C -0.008052 5.092114 0.375396 0.359563 15 H 0.004809 0.375396 0.575623 -0.041723 16 H -0.000122 0.359563 -0.041723 0.577363 Mulliken charges: 1 1 C -0.045885 2 H 0.114868 3 C -0.330029 4 H 0.144637 5 H 0.150901 6 C -0.330029 7 H 0.150901 8 H 0.144637 9 C -0.045884 10 H 0.114868 11 C -0.330029 12 H 0.144637 13 H 0.150901 14 C -0.330029 15 H 0.150901 16 H 0.144637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068983 3 C -0.034492 6 C -0.034492 9 C 0.068984 11 C -0.034492 14 C -0.034492 APT charges: 1 1 C -0.199718 2 H 0.009248 3 C 0.126311 4 H -0.001758 5 H -0.029318 6 C 0.126311 7 H -0.029318 8 H -0.001758 9 C -0.199718 10 H 0.009248 11 C 0.126311 12 H -0.001757 13 H -0.029318 14 C 0.126310 15 H -0.029318 16 H -0.001757 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190470 3 C 0.095235 6 C 0.095235 9 C -0.190470 11 C 0.095235 14 C 0.095235 Electronic spatial extent (au): = 571.0633 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= -0.0001 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5855 ZZ= 1.7135 XY= -0.0001 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= -386.0151 YYYY= -319.8187 ZZZZ= -91.2956 XXXY= -0.0004 XXXZ= -10.2055 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4070 XXZZ= -73.1125 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306275635728D+02 E-N=-1.003390271886D+03 KE= 2.321956780096D+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 --- -565.5421 -0.0008 -0.0007 0.0003 21.9528 27.2887 Low frequencies --- 39.7440 194.5205 267.9541 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403372 1.9449200 0.4004759 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 -- -565.5421 194.5205 267.9210 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9745 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 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 3 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 4 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 5 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 0.14 0.04 0.04 6 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 7 1 0.11 0.03 0.01 0.17 0.20 -0.15 0.14 -0.04 0.04 8 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 9 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 11 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 12 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 13 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 -0.14 -0.04 -0.04 14 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 15 1 0.11 0.03 0.01 0.17 0.20 -0.15 -0.14 0.04 -0.04 16 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 4 5 6 A A A Frequencies -- 375.6196 387.7264 439.3756 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 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 2 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 3 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 4 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 5 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 6 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 7 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 8 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 9 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 10 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 11 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 12 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 13 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 14 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 15 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 16 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 7 8 9 A A A Frequencies -- 486.9945 518.3569 780.3118 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2469 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 2 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 3 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 4 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 5 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 6 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 7 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 8 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 9 6 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 10 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 11 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 12 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 13 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 14 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 15 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 16 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 10 11 12 A A A Frequencies -- 791.4940 828.5330 882.7137 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3933 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 3 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 4 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 -0.40 0.01 -0.22 5 1 0.11 -0.04 0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 6 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 7 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 8 1 -0.33 0.03 -0.11 0.19 0.12 0.27 0.40 0.01 0.22 9 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 10 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 -0.16 0.00 11 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 12 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 -0.40 0.01 -0.22 13 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 14 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 15 1 0.11 0.04 0.02 0.27 0.21 0.07 0.10 -0.12 0.01 16 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 13 14 15 A A A Frequencies -- 940.5677 988.7866 990.0041 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 2 1 0.00 -0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 3 6 -0.01 0.00 0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 4 1 0.20 0.19 -0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 5 1 0.20 -0.29 0.08 0.06 0.10 0.01 0.25 -0.07 0.05 6 6 0.01 0.00 -0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 7 1 -0.20 -0.29 -0.08 0.06 -0.10 0.01 0.25 0.07 0.05 8 1 -0.20 0.19 0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 9 6 0.00 0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 10 1 0.00 -0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 11 6 -0.01 0.00 0.07 0.03 0.10 0.03 -0.01 0.04 0.03 12 1 0.20 0.19 -0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.18 13 1 0.20 -0.29 0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 14 6 0.01 0.00 -0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 15 1 -0.20 -0.29 -0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 16 1 -0.20 0.19 0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 16 17 18 A A A Frequencies -- 1002.1472 1036.7434 1053.3957 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 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 2 1 0.00 -0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 3 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 4 1 0.26 0.16 -0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 5 1 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 6 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 7 1 0.24 -0.23 0.03 0.08 0.04 -0.01 -0.19 -0.01 -0.02 8 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 10 1 0.00 0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 12 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 0.37 0.25 -0.05 13 1 0.24 0.23 0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 14 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 15 1 -0.24 0.23 -0.03 0.08 0.04 -0.01 0.19 0.01 0.02 16 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 19 20 21 A A A Frequencies -- 1056.0491 1127.1709 1127.5225 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 2 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 3 6 -0.01 0.01 -0.02 -0.06 -0.02 -0.02 0.03 0.03 -0.05 4 1 0.20 0.09 -0.02 0.34 0.08 0.08 0.07 0.04 -0.01 5 1 -0.41 -0.12 -0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 6 6 0.01 0.01 0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 7 1 0.41 -0.12 0.09 -0.33 0.06 -0.04 -0.43 -0.02 -0.12 8 1 -0.20 0.09 0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 9 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 10 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 11 6 -0.01 0.01 -0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 12 1 0.20 0.09 -0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 13 1 -0.41 -0.12 -0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 14 6 0.01 0.01 0.02 -0.06 0.02 -0.02 -0.03 0.03 0.05 15 1 0.41 -0.12 0.09 0.33 -0.06 0.04 0.43 0.02 0.12 16 1 -0.20 0.09 0.02 0.34 -0.08 0.08 -0.07 0.04 0.01 22 23 24 A A A Frequencies -- 1160.8305 1260.0135 1271.6594 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4975 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 0.14 2 1 0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 0.16 3 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 4 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 5 1 0.41 0.11 0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 6 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 7 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 8 1 0.18 0.06 0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 9 6 0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 -0.14 10 1 0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 -0.16 11 6 -0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 12 1 0.18 -0.06 0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 13 1 0.41 0.11 0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 14 6 -0.06 0.06 -0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 15 1 0.41 -0.11 0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 16 1 0.18 0.06 0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 25 26 27 A A A Frequencies -- 1297.1167 1301.6499 1439.5450 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 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 3 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 4 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 5 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 6 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 7 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 8 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 9 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 11 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 12 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 13 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 14 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 15 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 16 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 28 29 30 A A A Frequencies -- 1472.5578 1549.5197 1550.5116 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 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 2 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 3 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 4 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 5 1 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 6 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 7 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 8 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 9 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 11 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 12 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 13 1 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 14 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 15 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 16 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 31 32 33 A A A Frequencies -- 1556.0676 1609.5369 3127.8594 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4863 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 -0.03 0.02 4 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 -0.11 0.30 0.16 5 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.34 6 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 -0.03 -0.02 7 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 -0.05 0.02 0.34 8 1 0.01 0.07 0.29 0.03 -0.01 -0.22 0.11 0.30 -0.16 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 0.03 -0.02 12 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 0.11 -0.30 -0.16 13 1 -0.11 0.33 0.04 -0.04 0.31 0.07 -0.05 -0.02 0.34 14 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 0.03 0.02 15 1 0.11 0.33 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.34 16 1 0.01 0.07 0.29 -0.03 0.01 0.22 -0.11 -0.30 0.16 34 35 36 A A A Frequencies -- 3128.9002 3132.0622 3132.6034 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3026 52.7667 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.02 2 1 0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 0.28 3 6 0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 4 1 -0.12 0.31 0.16 0.11 -0.29 -0.15 0.11 -0.29 -0.15 5 1 0.05 0.01 -0.30 -0.05 -0.02 0.35 -0.05 -0.01 0.28 6 6 0.01 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 7 1 0.05 -0.01 -0.30 0.05 -0.02 -0.35 -0.05 0.01 0.28 8 1 -0.12 -0.31 0.16 -0.11 -0.29 0.15 0.11 0.29 -0.15 9 6 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 10 1 0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 -0.28 11 6 0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 12 1 -0.12 0.31 0.16 0.11 -0.29 -0.15 -0.11 0.29 0.15 13 1 0.05 0.01 -0.30 -0.05 -0.02 0.35 0.05 0.01 -0.28 14 6 0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 15 1 0.05 -0.01 -0.30 0.05 -0.02 -0.35 0.05 -0.01 -0.28 16 1 -0.12 -0.31 0.16 -0.11 -0.29 0.15 -0.11 -0.29 0.15 37 38 39 A A A Frequencies -- 3143.6705 3144.9477 3196.3845 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8139 0.0000 11.1994 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 -0.01 0.03 0.02 -0.03 0.07 0.04 0.12 -0.30 -0.14 5 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 6 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 -0.05 0.03 0.34 8 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.12 -0.30 0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.12 -0.30 -0.14 13 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.05 0.03 -0.34 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 15 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 16 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.12 -0.30 0.14 40 41 42 A A A Frequencies -- 3199.7017 3200.5139 3202.7414 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 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 4 1 0.11 -0.30 -0.14 -0.11 0.29 0.14 -0.11 0.28 0.13 5 1 0.05 0.03 -0.34 -0.05 -0.03 0.35 -0.05 -0.03 0.35 6 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 7 1 0.05 -0.03 -0.34 0.05 -0.03 -0.35 -0.05 0.03 0.35 8 1 0.11 0.30 -0.14 0.11 0.29 -0.14 -0.11 -0.28 0.13 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.11 0.30 0.14 0.11 -0.30 -0.14 -0.11 0.28 0.13 13 1 -0.05 -0.03 0.34 0.05 0.03 -0.35 -0.05 -0.03 0.35 14 6 0.01 0.02 -0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 15 1 -0.05 0.03 0.34 -0.05 0.03 0.35 -0.05 0.03 0.35 16 1 -0.11 -0.30 0.14 -0.11 -0.29 0.14 -0.11 -0.28 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74123 443.32715 733.85816 X 0.99990 -0.00001 -0.01409 Y 0.00001 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): 4.51477 4.07090 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.8 (Joules/Mol) 89.14001 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.68 745.80 1122.69 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 4523.04 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= -234.408065 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883434D-52 -52.053826 -119.858363 Total V=0 0.193277D+14 13.286181 30.592561 Vib (Bot) 0.234138D-64 -64.630527 -148.817288 Vib (Bot) 1 0.102718D+01 0.011647 0.026819 Vib (Bot) 2 0.722100D+00 -0.141403 -0.325592 Vib (Bot) 3 0.482822D+00 -0.316213 -0.728108 Vib (Bot) 4 0.463788D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393643D+00 -0.404898 -0.932311 Vib (Bot) 6 0.341360D+00 -0.466788 -1.074818 Vib (Bot) 7 0.311864D+00 -0.506035 -1.165188 Vib (V=0) 0.512247D+01 0.709479 1.633636 Vib (V=0) 1 0.164241D+01 0.215482 0.496165 Vib (V=0) 2 0.137831D+01 0.139347 0.320858 Vib (V=0) 3 0.119507D+01 0.077392 0.178201 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 11.768292 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015806 -0.000000016 -0.000034222 2 1 -0.000005227 0.000000013 0.000007349 3 6 -0.000001646 -0.000024648 0.000013849 4 1 -0.000002266 0.000006000 -0.000000949 5 1 0.000004226 0.000000361 -0.000007409 6 6 -0.000001403 0.000024598 0.000014096 7 1 0.000004158 -0.000000340 -0.000007521 8 1 -0.000002302 -0.000005976 -0.000001008 9 6 -0.000015933 -0.000000221 0.000034237 10 1 0.000005191 -0.000000052 -0.000007323 11 6 0.000001816 0.000024863 -0.000014080 12 1 0.000002242 -0.000005998 0.000001034 13 1 -0.000004268 -0.000000396 0.000007452 14 6 0.000001488 -0.000024515 -0.000014056 15 1 -0.000004197 0.000000343 0.000007496 16 1 0.000002316 0.000005983 0.000001055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034237 RMS 0.000011815 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022086 RMS 0.000005376 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: R6 R9 R12 R3 R2 1 0.56421 -0.56421 -0.11339 0.11339 -0.11339 R11 D35 D42 D4 D11 1 0.11339 -0.10870 -0.10870 -0.10870 -0.10870 Angle between quadratic step and forces= 60.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002400 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 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R2 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R4 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R5 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R6 3.71813 0.00000 0.00000 0.00012 0.00012 3.71824 R7 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R8 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R9 3.71813 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R11 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R13 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R14 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R15 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R16 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 A1 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A3 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A4 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A5 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A9 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A10 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A11 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 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 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A15 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A16 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A17 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A18 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A19 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A20 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A21 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A22 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A23 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A24 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A27 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A28 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A29 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39475 D2 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D3 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D4 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D5 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D6 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D7 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D8 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D9 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D10 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D11 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D12 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D13 -0.94284 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D14 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D15 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D16 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D17 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D18 1.02923 0.00000 0.00000 0.00002 0.00002 1.02925 D19 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D20 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D21 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 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 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D26 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D27 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D28 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D29 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02925 D30 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D31 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D32 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D33 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D34 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D35 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D36 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D37 -1.56685 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D38 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D39 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D40 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D41 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D42 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 Item Value Threshold Converged? Maximum Force 0.000022 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=-3.615291D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9675 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4075 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6355 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9524 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2537 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9646 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6341 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4945 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3892 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.7501 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9645 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2537 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7502 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3893 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6355 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9524 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3892 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7501 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2537 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.9646 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4945 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7501 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3893 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9645 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2537 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.6208 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6146 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -89.7737 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.5778 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.4284 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 65.1833 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -163.6145 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -22.621 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 89.7737 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 41.4285 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5779 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -65.1833 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.021 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 67.3099 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.5252 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.5252 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.1942 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 58.9706 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 67.31 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -171.3591 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.1942 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.021 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.5252 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -67.31 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -67.3099 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.1943 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 171.3591 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.5252 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -58.9706 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.1942 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 89.7737 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.6209 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -163.6146 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -65.1833 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.5779 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 41.4283 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -89.7737 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 163.6146 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 22.621 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 65.1833 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -41.4284 -DE/DX = 0.0 ! ! 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408,-0.00000224,0.00000600,-0.00000103,0.00000427,0.00000040,-0.000007 45,-0.00000149,0.00002452,0.00001406,0.00000420,-0.00000034,-0.0000075 0,-0.00000232,-0.00000598,-0.00000105|||@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 13:39:51 2015.