Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5268. 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 20-Jan-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Optimising the cha ir and boarts part f-g\FROZEN_COORDINATE_REOPTIMISE_BYLP_631GD_TSBERNY_PARTG-ATT EMPT 4.chk Default route: MaxDisk=10GB ------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity ------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 1.41242 0.00001 -0.27758 H 1.80414 0.00006 -1.27959 C 0.97721 -1.20637 0.25665 H 1.30072 -2.1258 -0.19917 H 0.82317 -1.27879 1.31733 C 0.97722 1.20635 0.25673 H 1.30069 2.12583 -0.19902 H 0.82308 1.27867 1.31739 C -1.41242 0.00002 0.27758 H -1.80414 0.00007 1.27959 C -0.97721 1.20635 -0.25673 H -1.30068 2.12583 0.19902 H -0.82307 1.27868 -1.31739 C -0.97722 -1.20636 -0.25665 H -1.30073 -2.12579 0.19917 H -0.82319 -1.27879 -1.31733 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) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 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) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1792 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1777 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.529 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0064 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8901 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8468 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8144 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5556 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4376 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0082 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8902 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8443 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8162 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 100.5523 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 96.4368 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1778 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.179 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.529 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8444 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5524 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4365 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0083 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8902 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8161 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8468 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 100.5553 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 96.4379 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0064 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8901 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8144 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0512 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4866 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2373 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7446 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.82 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.456 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.0495 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.4923 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.2342 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.7432 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 35.8141 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.4595 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.944 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -177.8373 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 66.4182 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.8374 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 59.2693 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -56.4751 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 66.4182 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -56.4751 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -172.2196 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.953 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.8464 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -66.4083 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 177.8462 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -59.2604 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 56.4849 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -66.4084 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 56.485 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 172.2303 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 91.2341 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0499 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.4926 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -68.4595 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7435 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8138 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.2373 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 18.051 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 164.4863 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 68.456 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.7443 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -35.8204 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 1.412415 0.000014 -0.277577 2 1 0 1.804140 0.000062 -1.279590 3 6 0 0.977214 -1.206369 0.256652 4 1 0 1.300722 -2.125800 -0.199165 5 1 0 0.823173 -1.278791 1.317332 6 6 0 0.977216 1.206349 0.256727 7 1 0 1.300686 2.125827 -0.199020 8 1 0 0.823082 1.278673 1.317394 9 6 0 -1.412415 0.000022 0.277577 10 1 0 -1.804139 0.000070 1.279590 11 6 0 -0.977210 1.206353 -0.256726 12 1 0 -1.300678 2.125834 0.199017 13 1 0 -0.823071 1.278675 -1.317393 14 6 0 -0.977220 -1.206364 -0.256652 15 1 0 -1.300729 -2.125793 0.199168 16 1 0 -0.823185 -1.278788 -1.317333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075862 0.000000 3 C 1.389302 2.121160 0.000000 4 H 2.130190 2.437219 1.076002 0.000000 5 H 2.127506 3.056430 1.074251 1.801455 0.000000 6 C 1.389289 2.121132 2.412718 3.378714 2.706387 7 H 2.130196 2.437206 3.378728 4.251627 3.757495 8 H 2.127490 3.056411 2.706356 3.757463 2.557464 9 C 2.878864 3.573653 2.676965 3.479585 2.777464 10 H 3.573652 4.423695 3.199660 4.043044 2.922273 11 C 2.676938 3.199578 3.147151 4.036772 3.448910 12 H 3.479530 4.042905 4.036792 5.000222 4.165674 13 H 2.777335 2.922074 3.448781 4.165499 4.023994 14 C 2.676965 3.199661 2.020716 2.457171 2.392506 15 H 3.479582 4.043043 2.457167 2.631771 2.545322 16 H 2.777469 2.922280 2.392511 2.545331 3.106759 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074245 1.801468 0.000000 9 C 2.676938 3.479527 2.777339 0.000000 10 H 3.199577 4.042903 2.922079 1.075861 0.000000 11 C 2.020746 2.457147 2.392517 1.389287 2.121131 12 H 2.457150 2.631640 2.545350 2.130196 2.437208 13 H 2.392513 2.545343 3.106754 2.127489 3.056411 14 C 3.147151 4.036790 3.448785 1.389303 2.121159 15 H 4.036771 5.000219 4.165500 2.130190 2.437217 16 H 3.448915 4.165676 4.024002 2.127507 3.056429 11 12 13 14 15 11 C 0.000000 12 H 1.076001 0.000000 13 H 1.074246 1.801468 0.000000 14 C 2.412717 3.378728 2.706354 0.000000 15 H 3.378713 4.251627 3.757461 1.076002 0.000000 16 H 2.706388 3.757495 2.557463 1.074251 1.801455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412415 -0.000018 0.277577 2 1 0 1.804140 -0.000067 1.279590 3 6 0 0.977217 1.206366 -0.256652 4 1 0 1.300728 2.125796 0.199165 5 1 0 0.823177 1.278789 -1.317332 6 6 0 0.977213 -1.206352 -0.256727 7 1 0 1.300680 -2.125831 0.199020 8 1 0 0.823078 -1.278675 -1.317394 9 6 0 -1.412415 -0.000018 -0.277577 10 1 0 -1.804139 -0.000065 -1.279590 11 6 0 -0.977213 -1.206350 0.256726 12 1 0 -1.300684 -2.125830 -0.199017 13 1 0 -0.823075 -1.278673 1.317393 14 6 0 -0.977217 1.206367 0.256652 15 1 0 -1.300723 2.125797 -0.199168 16 1 0 -0.823181 1.278790 1.317333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895947 4.0334792 2.4711694 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 231.7452400271 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) = -234.554473150 A.U. after 12 cycles NFock= 12 Conv=0.85D-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= 2.31D-02 5.89D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.21D-04 3.30D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.62D-07 9.09D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-10 2.09D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.29D-14 6.36D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -10.18064 -10.18064 -10.16429 Alpha occ. eigenvalues -- -10.16429 -0.80942 -0.75410 -0.69867 -0.63361 Alpha occ. eigenvalues -- -0.55682 -0.54557 -0.47456 -0.45426 -0.43563 Alpha occ. eigenvalues -- -0.40541 -0.37429 -0.36275 -0.35920 -0.35150 Alpha occ. eigenvalues -- -0.33790 -0.25140 -0.19864 Alpha virt. eigenvalues -- 0.00319 0.05032 0.11102 0.11483 0.13346 Alpha virt. eigenvalues -- 0.14412 0.15291 0.15854 0.19327 0.19529 Alpha virt. eigenvalues -- 0.20366 0.20549 0.22951 0.31510 0.32008 Alpha virt. eigenvalues -- 0.36217 0.36527 0.50416 0.50724 0.51349 Alpha virt. eigenvalues -- 0.52530 0.57456 0.57515 0.60771 0.63211 Alpha virt. eigenvalues -- 0.63417 0.65707 0.67287 0.73326 0.75330 Alpha virt. eigenvalues -- 0.80027 0.81749 0.82570 0.85335 0.87111 Alpha virt. eigenvalues -- 0.87614 0.88492 0.91305 0.95034 0.95382 Alpha virt. eigenvalues -- 0.96016 0.97166 0.99105 1.07675 1.17188 Alpha virt. eigenvalues -- 1.18946 1.22737 1.23553 1.38008 1.39785 Alpha virt. eigenvalues -- 1.41914 1.54309 1.56237 1.56300 1.73323 Alpha virt. eigenvalues -- 1.74424 1.74791 1.79717 1.81753 1.90168 Alpha virt. eigenvalues -- 1.99368 2.02580 2.04819 2.07404 2.08751 Alpha virt. eigenvalues -- 2.10230 2.24486 2.27046 2.27315 2.27741 Alpha virt. eigenvalues -- 2.30172 2.30981 2.33064 2.50906 2.54261 Alpha virt. eigenvalues -- 2.60280 2.60511 2.77883 2.81345 2.86812 Alpha virt. eigenvalues -- 2.89768 4.17395 4.27044 4.28231 4.41839 Alpha virt. eigenvalues -- 4.42264 4.51021 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786221 0.379939 0.566690 -0.028261 -0.033445 0.566713 2 H 0.379939 0.617857 -0.054916 -0.007563 0.005998 -0.054917 3 C 0.566690 -0.054916 5.088267 0.362200 0.377029 -0.046245 4 H -0.028261 -0.007563 0.362200 0.574625 -0.042453 0.005822 5 H -0.033445 0.005998 0.377029 -0.042453 0.571780 -0.009260 6 C 0.566713 -0.054917 -0.046245 0.005822 -0.009260 5.088273 7 H -0.028260 -0.007563 0.005822 -0.000231 -0.000096 0.362200 8 H -0.033447 0.005998 -0.009261 -0.000096 0.005312 0.377030 9 C -0.052455 -0.000375 -0.038311 0.001938 -0.006973 -0.038311 10 H -0.000375 0.000027 -0.001117 -0.000045 0.001549 -0.001119 11 C -0.038311 -0.001119 -0.023382 0.000595 -0.000202 0.137288 12 H 0.001938 -0.000045 0.000595 -0.000002 -0.000044 -0.008699 13 H -0.006974 0.001549 -0.000202 -0.000044 0.000080 -0.020607 14 C -0.038311 -0.001117 0.137320 -0.008701 -0.020608 -0.023382 15 H 0.001938 -0.000045 -0.008701 -0.000770 -0.002028 0.000595 16 H -0.006973 0.001549 -0.020607 -0.002028 0.002257 -0.000202 7 8 9 10 11 12 1 C -0.028260 -0.033447 -0.052455 -0.000375 -0.038311 0.001938 2 H -0.007563 0.005998 -0.000375 0.000027 -0.001119 -0.000045 3 C 0.005822 -0.009261 -0.038311 -0.001117 -0.023382 0.000595 4 H -0.000231 -0.000096 0.001938 -0.000045 0.000595 -0.000002 5 H -0.000096 0.005312 -0.006973 0.001549 -0.000202 -0.000044 6 C 0.362200 0.377030 -0.038311 -0.001119 0.137288 -0.008699 7 H 0.574621 -0.042453 0.001938 -0.000045 -0.008699 -0.000771 8 H -0.042453 0.571779 -0.006974 0.001549 -0.020607 -0.002028 9 C 0.001938 -0.006974 4.786221 0.379939 0.566714 -0.028260 10 H -0.000045 0.001549 0.379939 0.617857 -0.054917 -0.007563 11 C -0.008699 -0.020607 0.566714 -0.054917 5.088272 0.362200 12 H -0.000771 -0.002028 -0.028260 -0.007563 0.362200 0.574621 13 H -0.002028 0.002257 -0.033447 0.005998 0.377030 -0.042453 14 C 0.000595 -0.000202 0.566690 -0.054916 -0.046245 0.005822 15 H -0.000002 -0.000044 -0.028261 -0.007563 0.005822 -0.000231 16 H -0.000044 0.000080 -0.033445 0.005998 -0.009260 -0.000096 13 14 15 16 1 C -0.006974 -0.038311 0.001938 -0.006973 2 H 0.001549 -0.001117 -0.000045 0.001549 3 C -0.000202 0.137320 -0.008701 -0.020607 4 H -0.000044 -0.008701 -0.000770 -0.002028 5 H 0.000080 -0.020608 -0.002028 0.002257 6 C -0.020607 -0.023382 0.000595 -0.000202 7 H -0.002028 0.000595 -0.000002 -0.000044 8 H 0.002257 -0.000202 -0.000044 0.000080 9 C -0.033447 0.566690 -0.028261 -0.033445 10 H 0.005998 -0.054916 -0.007563 0.005998 11 C 0.377030 -0.046245 0.005822 -0.009260 12 H -0.042453 0.005822 -0.000231 -0.000096 13 H 0.571779 -0.009261 -0.000096 0.005312 14 C -0.009261 5.088268 0.362200 0.377029 15 H -0.000096 0.362200 0.574625 -0.042453 16 H 0.005312 0.377029 -0.042453 0.571780 Mulliken charges: 1 1 C -0.036628 2 H 0.114743 3 C -0.335181 4 H 0.145015 5 H 0.151106 6 C -0.335178 7 H 0.145017 8 H 0.151106 9 C -0.036629 10 H 0.114743 11 C -0.335178 12 H 0.145017 13 H 0.151106 14 C -0.335181 15 H 0.145015 16 H 0.151106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078115 3 C -0.039060 6 C -0.039054 9 C 0.078114 11 C -0.039054 14 C -0.039060 APT charges: 1 1 C -0.409757 2 H 0.421601 3 C -0.870117 4 H 0.496841 5 H 0.367343 6 C -0.870066 7 H 0.496839 8 H 0.367316 9 C -0.409757 10 H 0.421601 11 C -0.870067 12 H 0.496840 13 H 0.367315 14 C -0.870118 15 H 0.496840 16 H 0.367345 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011844 3 C -0.005933 6 C -0.005911 9 C 0.011844 11 C -0.005911 14 C -0.005933 Electronic spatial extent (au): = 567.6673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2026 YY= -35.4616 ZZ= -36.1371 XY= 0.0000 XZ= 1.7052 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2688 YY= 2.4722 ZZ= 1.7967 XY= 0.0000 XZ= 1.7052 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0009 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0002 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.7602 YYYY= -312.5115 ZZZZ= -90.7457 XXXY= 0.0001 XXXZ= 10.3601 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= 1.5127 ZZZY= 0.0000 XXYY= -110.9570 XXZZ= -72.9772 YYZZ= -69.1476 XXYZ= 0.0000 YYXZ= 3.5261 ZZXY= 0.0000 N-N= 2.317452400271D+02 E-N=-1.005885206250D+03 KE= 2.325119765196D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.957 0.000 121.009 11.592 0.000 77.544 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009041016 0.000000124 0.004128275 2 1 0.002577260 -0.000001348 -0.009829276 3 6 -0.005849577 -0.002108589 -0.004192964 4 1 0.003751585 -0.008005141 -0.002747060 5 1 -0.000707756 -0.001026521 0.009235699 6 6 -0.005843512 0.002108180 -0.004195206 7 1 0.003753705 0.008005012 -0.002745381 8 1 -0.000708220 0.001028392 0.009239333 9 6 -0.009041296 -0.000001955 -0.004127845 10 1 -0.002577410 -0.000001150 0.009829585 11 6 0.005844131 0.002109919 0.004193988 12 1 -0.003753500 0.008004842 0.002745474 13 1 0.000707968 0.001028319 -0.009238976 14 6 0.005849489 -0.002108364 0.004192794 15 1 -0.003751869 -0.008005175 0.002747046 16 1 0.000707987 -0.001026545 -0.009235485 ------------------------------------------------------------------- Cartesian Forces: Max 0.009829585 RMS 0.005242700 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012595215 RMS 0.004209203 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03856 0.00489 0.00820 0.00997 0.01195 Eigenvalues --- 0.01535 0.02506 0.02619 0.03857 0.03977 Eigenvalues --- 0.04158 0.04303 0.05333 0.05407 0.05421 Eigenvalues --- 0.05606 0.05683 0.05844 0.06155 0.06827 Eigenvalues --- 0.06982 0.07273 0.08285 0.10896 0.11939 Eigenvalues --- 0.13779 0.14641 0.15268 0.37520 0.37935 Eigenvalues --- 0.38058 0.38166 0.38194 0.38306 0.38313 Eigenvalues --- 0.38599 0.38670 0.38732 0.38939 0.45581 Eigenvalues --- 0.49267 0.51975 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D10 D41 1 -0.56469 0.56466 0.11320 0.11320 0.11319 D4 D32 D7 D1 D38 1 0.11319 0.11031 0.11031 0.11029 0.11029 RFO step: Lambda0=3.949123424D-10 Lambda=-4.48444812D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01613866 RMS(Int)= 0.00046170 Iteration 2 RMS(Cart)= 0.00033707 RMS(Int)= 0.00027861 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.01010 0.00000 0.02607 0.02607 2.05916 R2 2.62540 0.01259 0.00000 0.02832 0.02832 2.65372 R3 2.62538 0.01259 0.00000 0.02835 0.02835 2.65372 R4 2.03335 0.00914 0.00000 0.02413 0.02413 2.05748 R5 2.03004 0.00928 0.00000 0.02476 0.02476 2.05480 R6 3.81860 0.00276 0.00000 -0.04542 -0.04542 3.77318 R7 2.03335 0.00914 0.00000 0.02414 0.02414 2.05748 R8 2.03003 0.00929 0.00000 0.02477 0.02477 2.05480 R9 3.81866 0.00277 0.00000 -0.04548 -0.04548 3.77318 R10 2.03308 0.01010 0.00000 0.02607 0.02607 2.05916 R11 2.62537 0.01260 0.00000 0.02835 0.02835 2.65372 R12 2.62540 0.01259 0.00000 0.02832 0.02832 2.65372 R13 2.03335 0.00914 0.00000 0.02413 0.02413 2.05748 R14 2.03003 0.00929 0.00000 0.02477 0.02477 2.05480 R15 2.03335 0.00914 0.00000 0.02413 0.02413 2.05748 R16 2.03004 0.00928 0.00000 0.02476 0.02476 2.05480 A1 2.06262 -0.00024 0.00000 -0.00619 -0.00656 2.05605 A2 2.06259 -0.00023 0.00000 -0.00616 -0.00654 2.05605 A3 2.10363 0.00014 0.00000 -0.00475 -0.00540 2.09823 A4 2.07705 0.00003 0.00000 -0.00691 -0.00762 2.06944 A5 2.07502 -0.00031 0.00000 -0.01082 -0.01135 2.06367 A6 1.77756 0.00060 0.00000 0.02125 0.02125 1.79881 A7 1.98644 -0.00041 0.00000 -0.01475 -0.01530 1.97114 A8 1.75503 0.00087 0.00000 0.02452 0.02450 1.77952 A9 1.68315 -0.00028 0.00000 0.01172 0.01185 1.69501 A10 2.07708 0.00003 0.00000 -0.00693 -0.00764 2.06944 A11 2.07503 -0.00031 0.00000 -0.01082 -0.01136 2.06367 A12 1.77752 0.00059 0.00000 0.02128 0.02127 1.79879 A13 1.98647 -0.00041 0.00000 -0.01478 -0.01533 1.97114 A14 1.75497 0.00087 0.00000 0.02457 0.02455 1.77952 A15 1.68314 -0.00028 0.00000 0.01175 0.01188 1.69502 A16 2.06259 -0.00023 0.00000 -0.00616 -0.00654 2.05605 A17 2.06261 -0.00024 0.00000 -0.00619 -0.00656 2.05605 A18 2.10363 0.00014 0.00000 -0.00475 -0.00540 2.09823 A19 1.77752 0.00059 0.00000 0.02127 0.02127 1.79879 A20 1.75497 0.00087 0.00000 0.02457 0.02455 1.77952 A21 1.68313 -0.00028 0.00000 0.01175 0.01188 1.69502 A22 2.07709 0.00003 0.00000 -0.00693 -0.00764 2.06944 A23 2.07503 -0.00031 0.00000 -0.01082 -0.01136 2.06367 A24 1.98647 -0.00041 0.00000 -0.01478 -0.01533 1.97114 A25 1.77756 0.00060 0.00000 0.02125 0.02125 1.79881 A26 1.75502 0.00087 0.00000 0.02452 0.02450 1.77952 A27 1.68316 -0.00028 0.00000 0.01172 0.01185 1.69501 A28 2.07705 0.00003 0.00000 -0.00691 -0.00762 2.06944 A29 2.07502 -0.00031 0.00000 -0.01082 -0.01135 2.06367 A30 1.98644 -0.00041 0.00000 -0.01475 -0.01530 1.97114 D1 0.31505 0.00130 0.00000 0.05640 0.05619 0.37124 D2 2.87083 -0.00009 0.00000 -0.00800 -0.00782 2.86301 D3 -1.59239 -0.00016 0.00000 0.01540 0.01537 -1.57703 D4 3.10223 0.00023 0.00000 0.00141 0.00127 3.10350 D5 -0.62518 -0.00116 0.00000 -0.06299 -0.06274 -0.68792 D6 1.19478 -0.00123 0.00000 -0.03959 -0.03955 1.15523 D7 -0.31502 -0.00130 0.00000 -0.05646 -0.05624 -0.37127 D8 -2.87093 0.00009 0.00000 0.00806 0.00789 -2.86305 D9 1.59234 0.00016 0.00000 -0.01538 -0.01534 1.57699 D10 -3.10220 -0.00023 0.00000 -0.00146 -0.00132 -3.10353 D11 0.62507 0.00116 0.00000 0.06306 0.06281 0.68788 D12 -1.19484 0.00124 0.00000 0.03961 0.03958 -1.15527 D13 -0.95895 0.00064 0.00000 0.01189 0.01216 -0.94679 D14 -3.10385 0.00007 0.00000 0.00270 0.00272 -3.10112 D15 1.15922 0.00038 0.00000 0.00970 0.00986 1.16908 D16 -3.10385 0.00007 0.00000 0.00270 0.00272 -3.10112 D17 1.03444 -0.00050 0.00000 -0.00650 -0.00672 1.02773 D18 -0.98568 -0.00019 0.00000 0.00050 0.00042 -0.98526 D19 1.15922 0.00038 0.00000 0.00970 0.00986 1.16908 D20 -0.98568 -0.00019 0.00000 0.00050 0.00042 -0.98526 D21 -3.00580 0.00012 0.00000 0.00750 0.00756 -2.99824 D22 0.95911 -0.00064 0.00000 -0.01197 -0.01225 0.94687 D23 3.10401 -0.00007 0.00000 -0.00277 -0.00280 3.10120 D24 -1.15904 -0.00038 0.00000 -0.00979 -0.00995 -1.16899 D25 3.10400 -0.00007 0.00000 -0.00277 -0.00280 3.10120 D26 -1.03429 0.00050 0.00000 0.00643 0.00664 -1.02764 D27 0.98585 0.00019 0.00000 -0.00058 -0.00050 0.98534 D28 -1.15904 -0.00038 0.00000 -0.00979 -0.00995 -1.16899 D29 0.98585 0.00019 0.00000 -0.00059 -0.00051 0.98534 D30 3.00599 -0.00012 0.00000 -0.00760 -0.00765 2.99833 D31 1.59233 0.00016 0.00000 -0.01538 -0.01534 1.57699 D32 -0.31503 -0.00130 0.00000 -0.05645 -0.05624 -0.37127 D33 -2.87094 0.00009 0.00000 0.00807 0.00789 -2.86305 D34 -1.19484 0.00124 0.00000 0.03961 0.03958 -1.15527 D35 -3.10221 -0.00023 0.00000 -0.00146 -0.00132 -3.10353 D36 0.62507 0.00116 0.00000 0.06306 0.06281 0.68788 D37 -1.59239 -0.00016 0.00000 0.01540 0.01536 -1.57703 D38 0.31505 0.00130 0.00000 0.05641 0.05619 0.37124 D39 2.87083 -0.00009 0.00000 -0.00800 -0.00782 2.86301 D40 1.19478 -0.00123 0.00000 -0.03959 -0.03955 1.15523 D41 3.10222 0.00023 0.00000 0.00142 0.00128 3.10350 D42 -0.62518 -0.00116 0.00000 -0.06298 -0.06273 -0.68792 Item Value Threshold Converged? Maximum Force 0.012595 0.000450 NO RMS Force 0.004209 0.000300 NO Maximum Displacement 0.036437 0.001800 NO RMS Displacement 0.015997 0.001200 NO Predicted change in Energy=-2.369936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429994 0.000004 -0.274439 2 1 0 1.817972 0.000020 -1.292687 3 6 0 0.966554 -1.217500 0.249907 4 1 0 1.316040 -2.145081 -0.200514 5 1 0 0.827583 -1.294769 1.325569 6 6 0 0.966549 1.217489 0.249941 7 1 0 1.316043 2.145091 -0.200432 8 1 0 0.827547 1.294711 1.325602 9 6 0 -1.429994 0.000011 0.274439 10 1 0 -1.817972 0.000030 1.292687 11 6 0 -0.966543 1.217494 -0.249941 12 1 0 -1.316033 2.145097 0.200431 13 1 0 -0.827540 1.294713 -1.325602 14 6 0 -0.966560 -1.217495 -0.249906 15 1 0 -1.316050 -2.145075 0.200516 16 1 0 -0.827590 -1.294766 -1.325568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089659 0.000000 3 C 1.404290 2.141696 0.000000 4 H 2.149382 2.458910 1.088773 0.000000 5 H 2.144612 3.084252 1.087351 1.813988 0.000000 6 C 1.404289 2.141694 2.434989 3.410562 2.736372 7 H 2.149386 2.458918 3.410566 4.290172 3.794721 8 H 2.144607 3.084250 2.736356 3.794710 2.589479 9 C 2.912182 3.606268 2.688193 3.516775 2.806775 10 H 3.606268 4.461418 3.212998 4.080831 2.945598 11 C 2.688173 3.212956 3.148953 4.064424 3.465918 12 H 3.516759 4.080777 4.064445 5.049178 4.206389 13 H 2.806720 2.945513 3.465865 4.206299 4.058764 14 C 2.688193 3.212998 1.996683 2.464370 2.388942 15 H 3.516775 4.080831 2.464369 2.662465 2.565917 16 H 2.806776 2.945599 2.388942 2.565918 3.125401 6 7 8 9 10 6 C 0.000000 7 H 1.088773 0.000000 8 H 1.087351 1.813989 0.000000 9 C 2.688173 3.516759 2.806721 0.000000 10 H 3.212956 4.080778 2.945514 1.089659 0.000000 11 C 1.996679 2.464364 2.388945 1.404288 2.141694 12 H 2.464364 2.662427 2.565951 2.149386 2.458919 13 H 2.388945 2.565950 3.125412 2.144607 3.084250 14 C 3.148954 4.064445 3.465866 1.404290 2.141696 15 H 4.064424 5.049178 4.206299 2.149382 2.458910 16 H 3.465919 4.206389 4.058765 2.144612 3.084253 11 12 13 14 15 11 C 0.000000 12 H 1.088773 0.000000 13 H 1.087351 1.813989 0.000000 14 C 2.434989 3.410567 2.736356 0.000000 15 H 3.410562 4.290172 3.794710 1.088773 0.000000 16 H 2.736372 3.794721 2.589480 1.087351 1.813988 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 1.431496 -0.000005 0.266497 2 1 0 1.825120 -0.000022 1.282575 3 6 0 0.965153 1.217499 -0.255268 4 1 0 1.317134 2.145081 0.193206 5 1 0 0.820213 1.294769 -1.330142 6 6 0 0.965146 -1.217490 -0.255302 7 1 0 1.317135 -2.145091 0.193124 8 1 0 0.820175 -1.294711 -1.330175 9 6 0 -1.431496 -0.000011 -0.266497 10 1 0 -1.825120 -0.000029 -1.282575 11 6 0 -0.965141 -1.217494 0.255302 12 1 0 -1.317126 -2.145097 -0.193123 13 1 0 -0.820170 -1.294714 1.330175 14 6 0 -0.965158 1.217496 0.255268 15 1 0 -1.317142 2.145075 -0.193207 16 1 0 -0.820219 1.294766 1.330142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5175335 4.0190995 2.4439370 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 230.2053872568 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\nk2413\Desktop\Computation lab Yr 3\Optimising the chair and boarts part f-g\FROZEN_COORDINATE_REOPTIMISE_BYLP_631GD_TSBERNY_PARTG-ATTEMPT 4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 -0.002878 -0.000001 Ang= -0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556905225 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 0.001425648 -0.000000819 0.000800431 2 1 -0.000123410 -0.000000079 -0.000603170 3 6 -0.001309319 -0.000202973 -0.000737580 4 1 0.000281359 -0.000419430 -0.000026468 5 1 0.000136104 -0.000154059 0.000507647 6 6 -0.001309635 0.000203262 -0.000737957 7 1 0.000281555 0.000419312 -0.000026753 8 1 0.000136271 0.000154795 0.000508063 9 6 -0.001425515 -0.000000982 -0.000800426 10 1 0.000123409 -0.000000055 0.000603142 11 6 0.001309554 0.000203281 0.000737864 12 1 -0.000281519 0.000419284 0.000026769 13 1 -0.000136283 0.000154809 -0.000508034 14 6 0.001309219 -0.000202860 0.000737676 15 1 -0.000281371 -0.000419432 0.000026431 16 1 -0.000136068 -0.000154055 -0.000507635 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425648 RMS 0.000604307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000852618 RMS 0.000268336 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03855 0.00489 0.00870 0.01045 0.01195 Eigenvalues --- 0.01538 0.02505 0.02618 0.03855 0.03976 Eigenvalues --- 0.04155 0.04307 0.05332 0.05405 0.05425 Eigenvalues --- 0.05603 0.05681 0.05842 0.06158 0.06822 Eigenvalues --- 0.06979 0.07271 0.08306 0.10888 0.11919 Eigenvalues --- 0.13765 0.14641 0.15257 0.37517 0.37935 Eigenvalues --- 0.37977 0.38166 0.38194 0.38297 0.38313 Eigenvalues --- 0.38518 0.38599 0.38670 0.38938 0.45578 Eigenvalues --- 0.49266 0.51549 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D10 D41 1 -0.56630 0.56627 0.11120 0.11120 0.11119 D4 D32 D7 D1 D38 1 0.11119 0.10801 0.10801 0.10800 0.10800 RFO step: Lambda0=6.967516841D-13 Lambda=-1.32368664D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00572115 RMS(Int)= 0.00006898 Iteration 2 RMS(Cart)= 0.00004973 RMS(Int)= 0.00004954 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R2 2.65372 0.00085 0.00000 0.00502 0.00502 2.65875 R3 2.65372 0.00085 0.00000 0.00503 0.00503 2.65875 R4 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R5 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R6 3.77318 -0.00027 0.00000 -0.04555 -0.04555 3.72764 R7 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R8 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R9 3.77318 -0.00027 0.00000 -0.04554 -0.04554 3.72764 R10 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R11 2.65372 0.00085 0.00000 0.00503 0.00503 2.65875 R12 2.65372 0.00085 0.00000 0.00502 0.00502 2.65875 R13 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R14 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R15 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R16 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 A1 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A2 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A3 2.09823 0.00004 0.00000 -0.00392 -0.00405 2.09418 A4 2.06944 0.00002 0.00000 -0.00449 -0.00457 2.06486 A5 2.06367 -0.00007 0.00000 -0.00407 -0.00420 2.05947 A6 1.79881 0.00008 0.00000 0.00853 0.00855 1.80736 A7 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 A8 1.77952 0.00009 0.00000 0.00648 0.00648 1.78601 A9 1.69501 0.00005 0.00000 0.00915 0.00916 1.70416 A10 2.06944 0.00002 0.00000 -0.00450 -0.00458 2.06486 A11 2.06367 -0.00007 0.00000 -0.00407 -0.00420 2.05947 A12 1.79879 0.00008 0.00000 0.00854 0.00856 1.80735 A13 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 A14 1.77952 0.00009 0.00000 0.00648 0.00649 1.78601 A15 1.69502 0.00005 0.00000 0.00914 0.00915 1.70417 A16 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A17 2.05605 -0.00006 0.00000 -0.00238 -0.00245 2.05360 A18 2.09823 0.00004 0.00000 -0.00392 -0.00405 2.09418 A19 1.79879 0.00008 0.00000 0.00854 0.00856 1.80735 A20 1.77952 0.00009 0.00000 0.00648 0.00649 1.78601 A21 1.69502 0.00005 0.00000 0.00914 0.00915 1.70417 A22 2.06944 0.00002 0.00000 -0.00450 -0.00458 2.06486 A23 2.06367 -0.00007 0.00000 -0.00407 -0.00420 2.05947 A24 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 A25 1.79881 0.00008 0.00000 0.00853 0.00855 1.80736 A26 1.77952 0.00009 0.00000 0.00648 0.00648 1.78601 A27 1.69501 0.00005 0.00000 0.00914 0.00916 1.70416 A28 2.06944 0.00002 0.00000 -0.00449 -0.00457 2.06486 A29 2.06367 -0.00007 0.00000 -0.00407 -0.00420 2.05947 A30 1.97114 -0.00009 0.00000 -0.00641 -0.00651 1.96463 D1 0.37124 0.00025 0.00000 0.02033 0.02029 0.39154 D2 2.86301 -0.00002 0.00000 -0.00603 -0.00600 2.85701 D3 -1.57703 0.00007 0.00000 0.00867 0.00867 -1.56836 D4 3.10350 -0.00001 0.00000 -0.00343 -0.00345 3.10006 D5 -0.68792 -0.00027 0.00000 -0.02978 -0.02973 -0.71765 D6 1.15523 -0.00019 0.00000 -0.01509 -0.01507 1.14016 D7 -0.37127 -0.00025 0.00000 -0.02031 -0.02028 -0.39154 D8 -2.86305 0.00002 0.00000 0.00605 0.00602 -2.85702 D9 1.57699 -0.00007 0.00000 -0.00864 -0.00864 1.56835 D10 -3.10353 0.00001 0.00000 0.00344 0.00346 -3.10006 D11 0.68788 0.00027 0.00000 0.02981 0.02976 0.71764 D12 -1.15527 0.00019 0.00000 0.01511 0.01510 -1.14017 D13 -0.94679 0.00012 0.00000 0.00330 0.00332 -0.94347 D14 -3.10112 0.00003 0.00000 0.00208 0.00209 -3.09904 D15 1.16908 0.00008 0.00000 0.00458 0.00461 1.17368 D16 -3.10112 0.00003 0.00000 0.00209 0.00209 -3.09904 D17 1.02773 -0.00006 0.00000 0.00086 0.00085 1.02858 D18 -0.98526 -0.00001 0.00000 0.00336 0.00337 -0.98189 D19 1.16908 0.00008 0.00000 0.00458 0.00461 1.17368 D20 -0.98526 -0.00001 0.00000 0.00336 0.00337 -0.98189 D21 -2.99824 0.00005 0.00000 0.00586 0.00589 -2.99235 D22 0.94687 -0.00012 0.00000 -0.00337 -0.00338 0.94348 D23 3.10120 -0.00003 0.00000 -0.00215 -0.00215 3.09905 D24 -1.16899 -0.00008 0.00000 -0.00465 -0.00467 -1.17367 D25 3.10120 -0.00003 0.00000 -0.00215 -0.00215 3.09905 D26 -1.02764 0.00006 0.00000 -0.00093 -0.00092 -1.02856 D27 0.98534 0.00001 0.00000 -0.00343 -0.00344 0.98190 D28 -1.16899 -0.00008 0.00000 -0.00465 -0.00467 -1.17367 D29 0.98534 0.00001 0.00000 -0.00343 -0.00344 0.98190 D30 2.99833 -0.00005 0.00000 -0.00594 -0.00596 2.99237 D31 1.57699 -0.00007 0.00000 -0.00864 -0.00864 1.56835 D32 -0.37127 -0.00025 0.00000 -0.02031 -0.02027 -0.39154 D33 -2.86305 0.00002 0.00000 0.00605 0.00603 -2.85702 D34 -1.15527 0.00019 0.00000 0.01511 0.01510 -1.14017 D35 -3.10353 0.00001 0.00000 0.00345 0.00346 -3.10006 D36 0.68788 0.00027 0.00000 0.02981 0.02976 0.71764 D37 -1.57703 0.00007 0.00000 0.00867 0.00867 -1.56836 D38 0.37124 0.00025 0.00000 0.02033 0.02029 0.39154 D39 2.86301 -0.00002 0.00000 -0.00602 -0.00600 2.85701 D40 1.15523 -0.00019 0.00000 -0.01509 -0.01507 1.14016 D41 3.10350 -0.00001 0.00000 -0.00343 -0.00344 3.10006 D42 -0.68792 -0.00027 0.00000 -0.02978 -0.02973 -0.71765 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000268 0.000300 YES Maximum Displacement 0.022189 0.001800 NO RMS Displacement 0.005714 0.001200 NO Predicted change in Energy=-6.700989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429796 -0.000004 -0.271905 2 1 0 1.814217 -0.000001 -1.292503 3 6 0 0.954812 -1.218382 0.247180 4 1 0 1.311382 -2.145363 -0.201523 5 1 0 0.825310 -1.298813 1.324984 6 6 0 0.954816 1.218374 0.247186 7 1 0 1.311393 2.145357 -0.201508 8 1 0 0.825307 1.298796 1.324990 9 6 0 -1.429796 0.000004 0.271905 10 1 0 -1.814217 0.000008 1.292503 11 6 0 -0.954810 1.218378 -0.247187 12 1 0 -1.311382 2.145364 0.201507 13 1 0 -0.825301 1.298799 -1.324991 14 6 0 -0.954818 -1.218377 -0.247179 15 1 0 -1.311393 -2.145357 0.201525 16 1 0 -0.825317 -1.298809 -1.324983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090596 0.000000 3 C 1.406949 2.143281 0.000000 4 H 2.149777 2.458792 1.089849 0.000000 5 H 2.145312 3.084816 1.088532 1.811944 0.000000 6 C 1.406949 2.143281 2.436756 3.412214 2.741286 7 H 2.149778 2.458794 3.412215 4.290720 3.798521 8 H 2.145311 3.084816 2.741283 3.798519 2.597609 9 C 2.910841 3.601527 2.677953 3.512946 2.807384 10 H 3.601527 4.455086 3.200734 4.074813 2.941954 11 C 2.677949 3.200726 3.135100 4.056164 3.460751 12 H 3.512944 4.074804 4.056169 5.044964 4.205949 13 H 2.807373 2.941937 3.460740 4.205930 4.061339 14 C 2.677953 3.200734 1.972582 2.448888 2.376347 15 H 3.512947 4.074814 2.448888 2.653563 2.558182 16 H 2.807384 2.941954 2.376347 2.558183 3.122002 6 7 8 9 10 6 C 0.000000 7 H 1.089849 0.000000 8 H 1.088532 1.811944 0.000000 9 C 2.677949 3.512944 2.807373 0.000000 10 H 3.200726 4.074804 2.941937 1.090596 0.000000 11 C 1.972580 2.448887 2.376347 1.406949 2.143280 12 H 2.448887 2.653558 2.558190 2.149778 2.458794 13 H 2.376347 2.558190 3.122004 2.145311 3.084816 14 C 3.135100 4.056169 3.460741 1.406949 2.143281 15 H 4.056164 5.044964 4.205930 2.149777 2.458792 16 H 3.460751 4.205949 4.061339 2.145312 3.084816 11 12 13 14 15 11 C 0.000000 12 H 1.089849 0.000000 13 H 1.088532 1.811944 0.000000 14 C 2.436756 3.412215 2.741283 0.000000 15 H 3.412214 4.290720 3.798519 1.089849 0.000000 16 H 2.741286 3.798521 2.597608 1.088532 1.811943 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 1.431799 0.000000 0.261153 2 1 0 1.823878 -0.000003 1.278834 3 6 0 0.952930 1.218379 -0.254347 4 1 0 1.312863 2.145360 0.191664 5 1 0 0.815333 1.298810 -1.331148 6 6 0 0.952929 -1.218377 -0.254354 7 1 0 1.312866 -2.145361 0.191648 8 1 0 0.815326 -1.298798 -1.331154 9 6 0 -1.431799 -0.000002 -0.261154 10 1 0 -1.823878 -0.000006 -1.278834 11 6 0 -0.952927 -1.218378 0.254354 12 1 0 -1.312863 -2.145363 -0.191647 13 1 0 -0.815324 -1.298800 1.331155 14 6 0 -0.952932 1.218378 0.254347 15 1 0 -1.312867 2.145357 -0.191664 16 1 0 -0.815335 1.298809 1.331148 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155600 4.0608314 2.4562921 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 230.5410225129 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\nk2413\Desktop\Computation lab Yr 3\Optimising the chair and boarts part f-g\FROZEN_COORDINATE_REOPTIMISE_BYLP_631GD_TSBERNY_PARTG-ATTEMPT 4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001254 0.000001 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) = -234.556981104 A.U. after 9 cycles NFock= 9 Conv=0.89D-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 0.000188715 0.000000036 -0.000058074 2 1 -0.000060176 -0.000000005 0.000033189 3 6 -0.000193306 -0.000158900 -0.000018232 4 1 -0.000004461 0.000019450 0.000028868 5 1 0.000030680 -0.000027966 -0.000018541 6 6 -0.000193452 0.000158791 -0.000018277 7 1 -0.000004496 -0.000019498 0.000028802 8 1 0.000030793 0.000028087 -0.000018560 9 6 -0.000188906 0.000000046 0.000058081 10 1 0.000060155 -0.000000004 -0.000033136 11 6 0.000193601 0.000158924 0.000018219 12 1 0.000004475 -0.000019498 -0.000028777 13 1 -0.000030820 0.000028072 0.000018561 14 6 0.000193441 -0.000159031 0.000018179 15 1 0.000004451 0.000019444 -0.000028848 16 1 -0.000030695 -0.000027950 0.000018546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193601 RMS 0.000085724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170916 RMS 0.000043392 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03854 0.00489 0.00778 0.01001 0.01195 Eigenvalues --- 0.01536 0.02505 0.02618 0.03853 0.03974 Eigenvalues --- 0.04153 0.04304 0.05331 0.05402 0.05426 Eigenvalues --- 0.05599 0.05679 0.05841 0.06159 0.06818 Eigenvalues --- 0.06976 0.07269 0.08307 0.10878 0.11897 Eigenvalues --- 0.13751 0.14632 0.15245 0.37514 0.37935 Eigenvalues --- 0.37977 0.38166 0.38194 0.38297 0.38313 Eigenvalues --- 0.38522 0.38599 0.38670 0.38938 0.45575 Eigenvalues --- 0.49266 0.51421 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D10 D41 1 0.56665 -0.56664 -0.11050 -0.11050 -0.11050 D4 D32 D7 D1 D38 1 -0.11050 -0.10716 -0.10716 -0.10715 -0.10715 RFO step: Lambda0=2.029036661D-13 Lambda=-3.94535990D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00132124 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R2 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R3 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R4 2.05952 -0.00003 0.00000 0.00006 0.00006 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 3.71812 R7 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R8 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R9 3.72764 -0.00010 0.00000 -0.00951 -0.00951 3.71812 R10 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R11 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R12 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R13 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R14 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R15 2.05952 -0.00003 0.00000 0.00006 0.00006 2.05958 R16 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 A1 2.05360 -0.00002 0.00000 -0.00047 -0.00048 2.05313 A2 2.05360 -0.00002 0.00000 -0.00047 -0.00047 2.05313 A3 2.09418 0.00003 0.00000 -0.00061 -0.00061 2.09357 A4 2.06486 0.00002 0.00000 -0.00094 -0.00094 2.06392 A5 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A6 1.80736 -0.00001 0.00000 0.00140 0.00140 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 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A10 2.06486 0.00002 0.00000 -0.00094 -0.00095 2.06392 A11 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A12 1.80735 -0.00001 0.00000 0.00140 0.00140 1.80876 A13 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A14 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A15 1.70417 0.00002 0.00000 0.00190 0.00190 1.70606 A16 2.05360 -0.00002 0.00000 -0.00047 -0.00047 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 2.09357 A19 1.80735 -0.00001 0.00000 0.00140 0.00140 1.80876 A20 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A21 1.70417 0.00002 0.00000 0.00190 0.00190 1.70606 A22 2.06486 0.00002 0.00000 -0.00094 -0.00095 2.06392 A23 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A24 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 A25 1.80736 -0.00001 0.00000 0.00140 0.00140 1.80876 A26 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A27 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A28 2.06486 0.00002 0.00000 -0.00094 -0.00095 2.06392 A29 2.05947 -0.00001 0.00000 -0.00060 -0.00060 2.05887 A30 1.96463 -0.00002 0.00000 -0.00123 -0.00123 1.96340 D1 0.39154 0.00002 0.00000 0.00327 0.00327 0.39481 D2 2.85701 0.00000 0.00000 -0.00140 -0.00140 2.85561 D3 -1.56836 0.00002 0.00000 0.00151 0.00151 -1.56685 D4 3.10006 0.00000 0.00000 -0.00074 -0.00074 3.09932 D5 -0.71765 -0.00002 0.00000 -0.00541 -0.00541 -0.72306 D6 1.14016 0.00000 0.00000 -0.00250 -0.00250 1.13766 D7 -0.39154 -0.00002 0.00000 -0.00327 -0.00327 -0.39481 D8 -2.85702 0.00000 0.00000 0.00141 0.00141 -2.85561 D9 1.56835 -0.00002 0.00000 -0.00151 -0.00151 1.56685 D10 -3.10006 0.00000 0.00000 0.00074 0.00074 -3.09932 D11 0.71764 0.00002 0.00000 0.00542 0.00542 0.72306 D12 -1.14017 0.00000 0.00000 0.00250 0.00250 -1.13766 D13 -0.94347 0.00003 0.00000 0.00063 0.00063 -0.94284 D14 -3.09904 0.00001 0.00000 0.00064 0.00064 -3.09840 D15 1.17368 0.00002 0.00000 0.00110 0.00110 1.17478 D16 -3.09904 0.00001 0.00000 0.00064 0.00064 -3.09840 D17 1.02858 -0.00001 0.00000 0.00065 0.00065 1.02923 D18 -0.98189 0.00000 0.00000 0.00111 0.00111 -0.98077 D19 1.17368 0.00002 0.00000 0.00110 0.00110 1.17478 D20 -0.98189 0.00000 0.00000 0.00111 0.00111 -0.98077 D21 -2.99235 0.00002 0.00000 0.00157 0.00157 -2.99078 D22 0.94348 -0.00003 0.00000 -0.00064 -0.00064 0.94284 D23 3.09905 -0.00001 0.00000 -0.00066 -0.00066 3.09840 D24 -1.17367 -0.00002 0.00000 -0.00111 -0.00112 -1.17478 D25 3.09905 -0.00001 0.00000 -0.00065 -0.00065 3.09840 D26 -1.02856 0.00001 0.00000 -0.00067 -0.00067 -1.02923 D27 0.98190 -0.00001 0.00000 -0.00113 -0.00113 0.98077 D28 -1.17367 -0.00002 0.00000 -0.00111 -0.00112 -1.17478 D29 0.98190 -0.00001 0.00000 -0.00113 -0.00113 0.98077 D30 2.99237 -0.00002 0.00000 -0.00159 -0.00159 2.99078 D31 1.56835 -0.00002 0.00000 -0.00151 -0.00151 1.56685 D32 -0.39154 -0.00002 0.00000 -0.00327 -0.00327 -0.39481 D33 -2.85702 0.00000 0.00000 0.00141 0.00141 -2.85561 D34 -1.14017 0.00000 0.00000 0.00251 0.00250 -1.13766 D35 -3.10006 0.00000 0.00000 0.00074 0.00075 -3.09932 D36 0.71764 0.00002 0.00000 0.00542 0.00542 0.72306 D37 -1.56836 0.00002 0.00000 0.00151 0.00151 -1.56685 D38 0.39154 0.00002 0.00000 0.00327 0.00327 0.39481 D39 2.85701 0.00000 0.00000 -0.00140 -0.00140 2.85561 D40 1.14016 0.00000 0.00000 -0.00250 -0.00250 1.13766 D41 3.10006 0.00000 0.00000 -0.00074 -0.00074 3.09932 D42 -0.71765 -0.00002 0.00000 -0.00541 -0.00541 -0.72306 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004694 0.001800 NO RMS Displacement 0.001321 0.001200 NO Predicted change in Energy=-1.972648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429301 -0.000005 -0.271414 2 1 0 1.813103 -0.000006 -1.292183 3 6 0 0.952328 -1.218639 0.246729 4 1 0 1.310095 -2.145270 -0.201827 5 1 0 0.824681 -1.299899 1.324753 6 6 0 0.952334 1.218631 0.246729 7 1 0 1.310105 2.145260 -0.201828 8 1 0 0.824688 1.299893 1.324753 9 6 0 -1.429301 0.000002 0.271414 10 1 0 -1.813104 0.000003 1.292183 11 6 0 -0.952328 1.218636 -0.246729 12 1 0 -1.310095 2.145267 0.201827 13 1 0 -0.824681 1.299896 -1.324753 14 6 0 -0.952334 -1.218634 -0.246728 15 1 0 -1.310105 -2.145264 0.201829 16 1 0 -0.824688 -1.299896 -1.324753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143420 0.000000 4 H 2.149701 2.458465 1.089883 0.000000 5 H 2.145470 3.084649 1.088592 1.811277 0.000000 6 C 1.407496 2.143421 2.437270 3.412481 2.742522 7 H 2.149701 2.458465 3.412481 4.290530 3.799370 8 H 2.145470 3.084649 2.742522 3.799370 2.599792 9 C 2.909686 3.599726 2.675417 3.511473 2.807081 10 H 3.599726 4.452901 3.197761 4.072915 2.940870 11 C 2.675416 3.197761 3.132335 4.054187 3.459818 12 H 3.511472 4.072914 4.054187 5.043514 4.205639 13 H 2.807081 2.940870 3.459818 4.205639 4.061923 14 C 2.675416 3.197761 1.967547 2.445251 2.373593 15 H 3.511472 4.072914 2.445251 2.651110 2.555957 16 H 2.807081 2.940870 2.373593 2.555957 3.120945 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811277 0.000000 9 C 2.675417 3.511473 2.807081 0.000000 10 H 3.197761 4.072914 2.940870 1.090539 0.000000 11 C 1.967547 2.445251 2.373593 1.407496 2.143421 12 H 2.445251 2.651110 2.555957 2.149701 2.458465 13 H 2.373593 2.555957 3.120945 2.145470 3.084649 14 C 3.132335 4.054187 3.459818 1.407496 2.143421 15 H 4.054187 5.043514 4.205639 2.149701 2.458465 16 H 3.459818 4.205639 4.061923 2.145470 3.084649 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 3.412481 2.742522 0.000000 15 H 3.412481 4.290530 3.799370 1.089883 0.000000 16 H 2.742522 3.799370 2.599792 1.088592 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 1.431388 0.000000 0.260182 2 1 0 1.823195 0.000000 1.277906 3 6 0 0.950365 1.218635 -0.254200 4 1 0 1.311645 2.145265 0.191534 5 1 0 0.814256 1.299896 -1.331188 6 6 0 0.950364 -1.218635 -0.254200 7 1 0 1.311644 -2.145265 0.191533 8 1 0 0.814256 -1.299896 -1.331188 9 6 0 -1.431389 0.000000 -0.260182 10 1 0 -1.823195 0.000000 -1.277906 11 6 0 -0.950364 -1.218635 0.254200 12 1 0 -1.311645 -2.145265 -0.191533 13 1 0 -0.814256 -1.299896 1.331188 14 6 0 -0.950364 1.218635 0.254200 15 1 0 -1.311644 2.145265 -0.191534 16 1 0 -0.814256 1.299896 1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147754 4.0709051 2.4592521 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276289789 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\nk2413\Desktop\Computation lab Yr 3\Optimising the chair and boarts part f-g\FROZEN_COORDINATE_REOPTIMISE_BYLP_631GD_TSBERNY_PARTG-ATTEMPT 4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000231 0.000000 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 8 cycles NFock= 8 Conv=0.53D-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 0.000016382 -0.000000029 -0.000034876 2 1 -0.000005162 0.000000012 0.000007357 3 6 -0.000001762 -0.000025159 0.000014393 4 1 -0.000002281 0.000006002 -0.000001068 5 1 0.000004199 0.000000395 -0.000007450 6 6 -0.000001756 0.000025147 0.000014381 7 1 -0.000002276 -0.000005976 -0.000001077 8 1 0.000004198 -0.000000390 -0.000007442 9 6 -0.000016239 -0.000000029 0.000034877 10 1 0.000005175 0.000000011 -0.000007398 11 6 0.000001653 0.000025064 -0.000014341 12 1 0.000002287 -0.000005977 0.000001062 13 1 -0.000004182 -0.000000379 0.000007436 14 6 0.000001653 -0.000025075 -0.000014357 15 1 0.000002293 0.000006003 0.000001055 16 1 -0.000004183 0.000000383 0.000007447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034877 RMS 0.000012031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022501 RMS 0.000005483 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03854 0.00489 0.00788 0.01005 0.01194 Eigenvalues --- 0.01537 0.02505 0.02618 0.03853 0.03974 Eigenvalues --- 0.04153 0.04304 0.05330 0.05401 0.05424 Eigenvalues --- 0.05599 0.05678 0.05841 0.06155 0.06817 Eigenvalues --- 0.06976 0.07269 0.08299 0.10877 0.11893 Eigenvalues --- 0.13748 0.14630 0.15243 0.37514 0.37935 Eigenvalues --- 0.37961 0.38166 0.38194 0.38296 0.38313 Eigenvalues --- 0.38513 0.38599 0.38670 0.38938 0.45574 Eigenvalues --- 0.49266 0.51433 Eigenvectors required to have negative eigenvalues: R6 R9 D35 D10 D41 1 0.56672 -0.56670 -0.11037 -0.11037 -0.11037 D4 D32 D7 D1 D38 1 -0.11037 -0.10701 -0.10701 -0.10700 -0.10700 RFO step: Lambda0=5.898059818D-17 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002417 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -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 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.06082 -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 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A3 2.09357 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 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 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 2.09357 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 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D2 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 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D8 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D9 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D10 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D11 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 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 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D15 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D16 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D17 1.02923 0.00000 0.00000 0.00002 0.00002 1.02926 D18 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D19 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D20 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D21 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99079 D22 0.94284 0.00000 0.00000 0.00002 0.00002 0.94286 D23 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D24 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D25 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D26 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02926 D27 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D28 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D29 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D30 2.99078 0.00000 0.00000 0.00002 0.00002 2.99079 D31 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D32 -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 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D39 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D40 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D41 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D42 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000072 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.427418D-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) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -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) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6354 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9525 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2537 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9645 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6341 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4944 -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) 118.2537 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9645 -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) 102.3892 -DE/DX = 0.0 ! ! A15 A(8,6,11) 97.7501 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6354 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9525 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3893 -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) 117.9645 -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) 102.3893 -DE/DX = 0.0 ! ! A27 A(3,14,16) 97.7501 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.621 -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) 177.5779 -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) -22.621 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -163.6146 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 89.7737 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.5779 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 41.4284 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -65.1833 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.0209 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.5252 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 67.3101 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.5252 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 58.9706 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -56.1942 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 67.3101 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -56.1942 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -171.3589 -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) 177.5252 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -58.9706 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 56.1942 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -67.31 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 56.1942 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 171.359 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 89.7737 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.621 -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) 41.4285 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -89.7737 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 22.621 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 163.6146 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 65.1832 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.5779 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -41.4285 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429301 -0.000005 -0.271414 2 1 0 1.813103 -0.000006 -1.292183 3 6 0 0.952328 -1.218639 0.246729 4 1 0 1.310095 -2.145270 -0.201827 5 1 0 0.824681 -1.299899 1.324753 6 6 0 0.952334 1.218631 0.246729 7 1 0 1.310105 2.145260 -0.201828 8 1 0 0.824688 1.299893 1.324753 9 6 0 -1.429301 0.000002 0.271414 10 1 0 -1.813104 0.000003 1.292183 11 6 0 -0.952328 1.218636 -0.246729 12 1 0 -1.310095 2.145267 0.201827 13 1 0 -0.824681 1.299896 -1.324753 14 6 0 -0.952334 -1.218634 -0.246728 15 1 0 -1.310105 -2.145264 0.201829 16 1 0 -0.824688 -1.299896 -1.324753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143420 0.000000 4 H 2.149701 2.458465 1.089883 0.000000 5 H 2.145470 3.084649 1.088592 1.811277 0.000000 6 C 1.407496 2.143421 2.437270 3.412481 2.742522 7 H 2.149701 2.458465 3.412481 4.290530 3.799370 8 H 2.145470 3.084649 2.742522 3.799370 2.599792 9 C 2.909686 3.599726 2.675417 3.511473 2.807081 10 H 3.599726 4.452901 3.197761 4.072915 2.940870 11 C 2.675416 3.197761 3.132335 4.054187 3.459818 12 H 3.511472 4.072914 4.054187 5.043514 4.205639 13 H 2.807081 2.940870 3.459818 4.205639 4.061923 14 C 2.675416 3.197761 1.967547 2.445251 2.373593 15 H 3.511472 4.072914 2.445251 2.651110 2.555957 16 H 2.807081 2.940870 2.373593 2.555957 3.120945 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811277 0.000000 9 C 2.675417 3.511473 2.807081 0.000000 10 H 3.197761 4.072914 2.940870 1.090539 0.000000 11 C 1.967547 2.445251 2.373593 1.407496 2.143421 12 H 2.445251 2.651110 2.555957 2.149701 2.458465 13 H 2.373593 2.555957 3.120945 2.145470 3.084649 14 C 3.132335 4.054187 3.459818 1.407496 2.143421 15 H 4.054187 5.043514 4.205639 2.149701 2.458465 16 H 3.459818 4.205639 4.061923 2.145470 3.084649 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 3.412481 2.742522 0.000000 15 H 3.412481 4.290530 3.799370 1.089883 0.000000 16 H 2.742522 3.799370 2.599792 1.088592 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 1.431388 0.000000 0.260182 2 1 0 1.823195 0.000000 1.277906 3 6 0 0.950365 1.218635 -0.254200 4 1 0 1.311645 2.145265 0.191534 5 1 0 0.814256 1.299896 -1.331188 6 6 0 0.950364 -1.218635 -0.254200 7 1 0 1.311644 -2.145265 0.191533 8 1 0 0.814256 -1.299896 -1.331188 9 6 0 -1.431389 0.000000 -0.260182 10 1 0 -1.823195 0.000000 -1.277906 11 6 0 -0.950364 -1.218635 0.254200 12 1 0 -1.311645 -2.145265 -0.191533 13 1 0 -0.814256 -1.299896 1.331188 14 6 0 -0.950364 1.218635 0.254200 15 1 0 -1.311644 2.145265 -0.191534 16 1 0 -0.814256 1.299896 1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147754 4.0709051 2.4592521 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24482 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04005 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47295 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831591 0.377856 0.552866 -0.028095 -0.033089 0.552866 2 H 0.377856 0.616932 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552866 -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 0.552866 -0.053272 -0.047609 0.005478 -0.008052 5.092113 7 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 8 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 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 0.002172 -0.000048 -0.009392 -0.000788 -0.002091 0.000565 16 H -0.007663 0.001524 -0.023416 -0.002091 0.002412 -0.000150 7 8 9 10 11 12 1 C -0.028095 -0.033089 -0.055274 -0.000547 -0.040062 0.002172 2 H -0.007270 0.005619 -0.000547 0.000027 -0.001121 -0.000048 3 C 0.005478 -0.008052 -0.040062 -0.001121 -0.021657 0.000565 4 H -0.000204 -0.000122 0.002172 -0.000048 0.000565 -0.000002 5 H -0.000122 0.004809 -0.007663 0.001524 -0.000150 -0.000044 6 C 0.359563 0.375396 -0.040062 -0.001121 0.148781 -0.009392 7 H 0.577363 -0.041723 0.002172 -0.000048 -0.009392 -0.000788 8 H -0.041723 0.575623 -0.007663 0.001524 -0.023416 -0.002091 9 C 0.002172 -0.007663 4.831591 0.377856 0.552866 -0.028095 10 H -0.000048 0.001524 0.377856 0.616932 -0.053272 -0.007270 11 C -0.009392 -0.023416 0.552866 -0.053272 5.092113 0.359563 12 H -0.000788 -0.002091 -0.028095 -0.007270 0.359563 0.577363 13 H -0.002091 0.002412 -0.033089 0.005619 0.375396 -0.041723 14 C 0.000565 -0.000150 0.552866 -0.053272 -0.047609 0.005478 15 H -0.000002 -0.000044 -0.028095 -0.007270 0.005478 -0.000204 16 H -0.000044 0.000066 -0.033089 0.005619 -0.008052 -0.000122 13 14 15 16 1 C -0.007663 -0.040062 0.002172 -0.007663 2 H 0.001524 -0.001121 -0.000048 0.001524 3 C -0.000150 0.148781 -0.009392 -0.023416 4 H -0.000044 -0.009392 -0.000788 -0.002091 5 H 0.000066 -0.023416 -0.002091 0.002412 6 C -0.023416 -0.021657 0.000565 -0.000150 7 H -0.002091 0.000565 -0.000002 -0.000044 8 H 0.002412 -0.000150 -0.000044 0.000066 9 C -0.033089 0.552866 -0.028095 -0.033089 10 H 0.005619 -0.053272 -0.007270 0.005619 11 C 0.375396 -0.047609 0.005478 -0.008052 12 H -0.041723 0.005478 -0.000204 -0.000122 13 H 0.575623 -0.008052 -0.000122 0.004809 14 C -0.008052 5.092113 0.359563 0.375396 15 H -0.000122 0.359563 0.577363 -0.041723 16 H 0.004809 0.375396 -0.041723 0.575623 Mulliken charges: 1 1 C -0.045884 2 H 0.114868 3 C -0.330029 4 H 0.144637 5 H 0.150901 6 C -0.330029 7 H 0.144637 8 H 0.150901 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 0.144637 16 H 0.150901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068984 3 C -0.034492 6 C -0.034492 9 C 0.068984 11 C -0.034492 14 C -0.034492 Electronic spatial extent (au): = 571.0630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3973 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0149 YYYY= -319.8186 ZZZZ= -91.2956 XXXY= 0.0000 XXXZ= 10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6283 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276289789D+02 E-N=-1.003390407109D+03 KE= 2.321956847256D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RB3LYP|6-31G(d)|C6H10|NK2413|20-Jan -2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity||Titl e Card Required||0,1|C,1.4293011071,-0.0000051274,-0.271414028|H,1.813 1034029,-0.0000063896,-1.2921834099|C,0.9523284216,-1.2186388642,0.246 7293652|H,1.3100947501,-2.1452700466,-0.2018270805|H,0.8246814597,-1.2 998992497,1.3247534873|C,0.9523343204,1.2186311342,0.2467287901|H,1.31 01052151,2.1452603399,-0.2018280088|H,0.8246876003,1.2998925577,1.3247 528479|C,-1.4293012783,0.0000020183,0.2714139523|H,-1.8131037246,0.000 0032655,1.2921833494|C,-0.9523280471,1.2186357192,-0.2467293899|H,-1.3 100945505,2.145266863,0.2018269628|H,-0.8246810425,1.2998959241,-1.324 7534954|C,-0.9523340264,-1.2186344478,-0.2467284612|H,-1.3101050274,-2 .1452635293,0.2018286555|H,-0.8246875808,-1.2998961671,-1.3247525367|| Version=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=5.328e-009|RMSF =1.203e-005|Dipole=0.0000006,0.,0.|Quadrupole=-3.2154623,1.9222807,1.2 931815,0.0000122,-1.2067346,0.0000027|PG=C01 [X(C6H10)]||@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 20 12:03:43 2016. 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=4,29=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Optimising the chair and boarts part f-g\FROZEN_COORDINATE_REOPTIMISE_BYLP_631GD_TSBERNY_PARTG-ATTEMPT 4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4293011071,-0.0000051274,-0.271414028 H,0,1.8131034029,-0.0000063896,-1.2921834099 C,0,0.9523284216,-1.2186388642,0.2467293652 H,0,1.3100947501,-2.1452700466,-0.2018270805 H,0,0.8246814597,-1.2998992497,1.3247534873 C,0,0.9523343204,1.2186311342,0.2467287901 H,0,1.3101052151,2.1452603399,-0.2018280088 H,0,0.8246876003,1.2998925577,1.3247528479 C,0,-1.4293012783,0.0000020183,0.2714139523 H,0,-1.8131037246,0.0000032655,1.2921833494 C,0,-0.9523280471,1.2186357192,-0.2467293899 H,0,-1.3100945505,2.145266863,0.2018269628 H,0,-0.8246810425,1.2998959241,-1.3247534954 C,0,-0.9523340264,-1.2186344478,-0.2467284612 H,0,-1.3101050274,-2.1452635293,0.2018286555 H,0,-0.8246875808,-1.2998961671,-1.3247525367 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) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 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) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6354 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6354 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9525 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2537 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9645 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.6341 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.4944 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) 118.2537 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 117.9645 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) 102.3892 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 97.7501 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6354 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.6354 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9525 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.6341 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 102.3893 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) 117.9645 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) 102.3893 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 97.7501 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.2537 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 117.9645 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.621 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) 177.5779 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) -22.621 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -163.6146 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 89.7737 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.5779 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 41.4284 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -65.1833 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.0209 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -177.5252 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 67.3101 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.5252 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 58.9706 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -56.1942 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 67.3101 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -56.1942 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -171.3589 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) 177.5252 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -58.9706 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 56.1942 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -67.31 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 56.1942 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 171.359 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 89.7737 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -22.621 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) 41.4285 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -89.7737 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 22.621 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 163.6146 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 65.1832 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.5779 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -41.4285 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 1.429301 -0.000005 -0.271414 2 1 0 1.813103 -0.000006 -1.292183 3 6 0 0.952328 -1.218639 0.246729 4 1 0 1.310095 -2.145270 -0.201827 5 1 0 0.824681 -1.299899 1.324753 6 6 0 0.952334 1.218631 0.246729 7 1 0 1.310105 2.145260 -0.201828 8 1 0 0.824688 1.299893 1.324753 9 6 0 -1.429301 0.000002 0.271414 10 1 0 -1.813104 0.000003 1.292183 11 6 0 -0.952328 1.218636 -0.246729 12 1 0 -1.310095 2.145267 0.201827 13 1 0 -0.824681 1.299896 -1.324753 14 6 0 -0.952334 -1.218634 -0.246728 15 1 0 -1.310105 -2.145264 0.201829 16 1 0 -0.824688 -1.299896 -1.324753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090539 0.000000 3 C 1.407496 2.143420 0.000000 4 H 2.149701 2.458465 1.089883 0.000000 5 H 2.145470 3.084649 1.088592 1.811277 0.000000 6 C 1.407496 2.143421 2.437270 3.412481 2.742522 7 H 2.149701 2.458465 3.412481 4.290530 3.799370 8 H 2.145470 3.084649 2.742522 3.799370 2.599792 9 C 2.909686 3.599726 2.675417 3.511473 2.807081 10 H 3.599726 4.452901 3.197761 4.072915 2.940870 11 C 2.675416 3.197761 3.132335 4.054187 3.459818 12 H 3.511472 4.072914 4.054187 5.043514 4.205639 13 H 2.807081 2.940870 3.459818 4.205639 4.061923 14 C 2.675416 3.197761 1.967547 2.445251 2.373593 15 H 3.511472 4.072914 2.445251 2.651110 2.555957 16 H 2.807081 2.940870 2.373593 2.555957 3.120945 6 7 8 9 10 6 C 0.000000 7 H 1.089883 0.000000 8 H 1.088592 1.811277 0.000000 9 C 2.675417 3.511473 2.807081 0.000000 10 H 3.197761 4.072914 2.940870 1.090539 0.000000 11 C 1.967547 2.445251 2.373593 1.407496 2.143421 12 H 2.445251 2.651110 2.555957 2.149701 2.458465 13 H 2.373593 2.555957 3.120945 2.145470 3.084649 14 C 3.132335 4.054187 3.459818 1.407496 2.143421 15 H 4.054187 5.043514 4.205639 2.149701 2.458465 16 H 3.459818 4.205639 4.061923 2.145470 3.084649 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 3.412481 2.742522 0.000000 15 H 3.412481 4.290530 3.799370 1.089883 0.000000 16 H 2.742522 3.799370 2.599792 1.088592 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 1.431388 0.000000 0.260182 2 1 0 1.823195 0.000000 1.277906 3 6 0 0.950365 1.218635 -0.254200 4 1 0 1.311645 2.145265 0.191534 5 1 0 0.814256 1.299896 -1.331188 6 6 0 0.950364 -1.218635 -0.254200 7 1 0 1.311644 -2.145265 0.191533 8 1 0 0.814256 -1.299896 -1.331188 9 6 0 -1.431389 0.000000 -0.260182 10 1 0 -1.823195 0.000000 -1.277906 11 6 0 -0.950364 -1.218635 0.254200 12 1 0 -1.311645 -2.145265 -0.191533 13 1 0 -0.814256 -1.299896 1.331188 14 6 0 -0.950364 1.218635 0.254200 15 1 0 -1.311644 2.145265 -0.191534 16 1 0 -0.814256 1.299896 1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147754 4.0709051 2.4592521 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276289789 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\nk2413\Desktop\Computation lab Yr 3\Optimising the chair and boarts part f-g\FROZEN_COORDINATE_REOPTIMISE_BYLP_631GD_TSBERNY_PARTG-ATTEMPT 4.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=0.85D-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= 1.60D-14 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 0.31675 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24482 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04005 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47295 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831591 0.377856 0.552866 -0.028095 -0.033089 0.552866 2 H 0.377856 0.616932 -0.053272 -0.007270 0.005619 -0.053272 3 C 0.552866 -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 0.552866 -0.053272 -0.047609 0.005478 -0.008052 5.092113 7 H -0.028095 -0.007270 0.005478 -0.000204 -0.000122 0.359563 8 H -0.033089 0.005619 -0.008052 -0.000122 0.004809 0.375396 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 0.002172 -0.000048 -0.009392 -0.000788 -0.002091 0.000565 16 H -0.007663 0.001524 -0.023416 -0.002091 0.002412 -0.000150 7 8 9 10 11 12 1 C -0.028095 -0.033089 -0.055274 -0.000547 -0.040062 0.002172 2 H -0.007270 0.005619 -0.000547 0.000027 -0.001121 -0.000048 3 C 0.005478 -0.008052 -0.040062 -0.001121 -0.021657 0.000565 4 H -0.000204 -0.000122 0.002172 -0.000048 0.000565 -0.000002 5 H -0.000122 0.004809 -0.007663 0.001524 -0.000150 -0.000044 6 C 0.359563 0.375396 -0.040062 -0.001121 0.148781 -0.009392 7 H 0.577363 -0.041723 0.002172 -0.000048 -0.009392 -0.000788 8 H -0.041723 0.575623 -0.007663 0.001524 -0.023416 -0.002091 9 C 0.002172 -0.007663 4.831591 0.377856 0.552866 -0.028095 10 H -0.000048 0.001524 0.377856 0.616932 -0.053272 -0.007270 11 C -0.009392 -0.023416 0.552866 -0.053272 5.092113 0.359563 12 H -0.000788 -0.002091 -0.028095 -0.007270 0.359563 0.577363 13 H -0.002091 0.002412 -0.033089 0.005619 0.375396 -0.041723 14 C 0.000565 -0.000150 0.552866 -0.053272 -0.047609 0.005478 15 H -0.000002 -0.000044 -0.028095 -0.007270 0.005478 -0.000204 16 H -0.000044 0.000066 -0.033089 0.005619 -0.008052 -0.000122 13 14 15 16 1 C -0.007663 -0.040062 0.002172 -0.007663 2 H 0.001524 -0.001121 -0.000048 0.001524 3 C -0.000150 0.148781 -0.009392 -0.023416 4 H -0.000044 -0.009392 -0.000788 -0.002091 5 H 0.000066 -0.023416 -0.002091 0.002412 6 C -0.023416 -0.021657 0.000565 -0.000150 7 H -0.002091 0.000565 -0.000002 -0.000044 8 H 0.002412 -0.000150 -0.000044 0.000066 9 C -0.033089 0.552866 -0.028095 -0.033089 10 H 0.005619 -0.053272 -0.007270 0.005619 11 C 0.375396 -0.047609 0.005478 -0.008052 12 H -0.041723 0.005478 -0.000204 -0.000122 13 H 0.575623 -0.008052 -0.000122 0.004809 14 C -0.008052 5.092113 0.359563 0.375396 15 H -0.000122 0.359563 0.577363 -0.041723 16 H 0.004809 0.375396 -0.041723 0.575623 Mulliken charges: 1 1 C -0.045884 2 H 0.114868 3 C -0.330029 4 H 0.144637 5 H 0.150901 6 C -0.330029 7 H 0.144637 8 H 0.150901 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 0.144637 16 H 0.150901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068984 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 -0.001757 5 H -0.029318 6 C 0.126311 7 H -0.001757 8 H -0.029318 9 C -0.199718 10 H 0.009248 11 C 0.126311 12 H -0.001758 13 H -0.029318 14 C 0.126311 15 H -0.001758 16 H -0.029318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190470 3 C 0.095235 6 C 0.095235 9 C -0.190470 11 C 0.095235 14 C 0.095235 Electronic spatial extent (au): = 571.0630 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3973 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2990 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= 1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0149 YYYY= -319.8186 ZZZZ= -91.2956 XXXY= 0.0000 XXXZ= 10.2055 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6283 XXYZ= 0.0000 YYXZ= 3.3160 ZZXY= 0.0000 N-N= 2.306276289789D+02 E-N=-1.003390407193D+03 KE= 2.321956847382D+02 Exact polarizability: 72.863 0.000 75.899 6.017 0.000 53.232 Approx polarizability: 136.609 0.000 119.567 14.514 0.000 78.978 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5418 -0.0008 -0.0004 0.0005 21.9448 27.2855 Low frequencies --- 39.7415 194.5195 267.9548 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403494 1.9449236 0.4004784 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.5418 194.5195 267.9217 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9744 0.0478 0.3368 IR Inten -- 0.0826 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 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 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 0.24 -0.02 -0.03 8 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 0.14 0.04 -0.04 9 6 0.00 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 -0.14 0.03 -0.01 -0.01 -0.05 -0.33 -0.24 0.02 0.03 16 1 0.11 -0.03 -0.01 -0.17 0.20 -0.15 -0.14 -0.04 0.04 4 5 6 A A A Frequencies -- 375.6187 387.7264 439.3750 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 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 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 8 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 9 6 -0.07 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 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 16 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9940 518.3567 780.3122 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 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 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 8 1 -0.20 0.26 0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 9 6 0.10 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 0.00 -0.03 -0.23 0.05 0.01 0.04 -0.27 0.01 0.16 16 1 -0.20 0.26 0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 10 11 12 A A A Frequencies -- 791.4943 828.5331 882.7142 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3932 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 -0.33 -0.03 0.11 0.19 -0.12 -0.27 0.40 -0.01 -0.22 8 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 0.10 0.12 -0.01 9 6 0.16 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 -0.33 -0.03 0.11 -0.19 0.12 0.27 0.40 -0.01 -0.22 16 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 0.10 0.12 -0.01 13 14 15 A A A Frequencies -- 940.5681 988.7875 990.0045 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9005 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 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 0.19 0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 8 1 0.20 -0.29 -0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 9 6 0.00 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 0.19 0.16 0.25 -0.14 -0.27 -0.20 0.07 0.18 16 1 0.20 -0.29 -0.08 0.06 0.10 -0.01 0.25 -0.07 -0.05 16 17 18 A A A Frequencies -- 1002.1474 1036.7441 1053.3962 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 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 -0.26 -0.16 -0.07 -0.33 -0.30 -0.12 -0.37 -0.25 -0.05 8 1 0.24 0.23 -0.03 -0.08 0.04 -0.01 -0.19 0.01 0.02 9 6 0.00 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 0.26 0.16 0.07 -0.33 -0.30 -0.12 0.37 0.25 0.05 16 1 -0.24 -0.23 0.03 -0.08 0.04 -0.01 0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 1056.0494 1127.1713 1127.5231 Red. masses -- 1.0490 1.2298 1.2091 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4573 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 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 -0.20 -0.09 -0.02 -0.34 -0.08 0.08 0.07 0.04 0.01 8 1 0.41 0.12 -0.09 -0.33 -0.06 0.04 -0.43 0.02 0.12 9 6 0.00 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 -0.20 -0.09 -0.02 0.34 0.08 -0.08 -0.07 -0.04 -0.01 16 1 0.41 0.12 -0.09 0.33 0.06 -0.04 0.43 -0.02 -0.12 22 23 24 A A A Frequencies -- 1160.8311 1260.0150 1271.6599 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4974 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 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 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 8 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 9 6 0.02 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 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 16 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.1180 1301.6506 1439.5459 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5806 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -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 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 8 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 9 6 0.00 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 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 16 1 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.5585 1549.5202 1550.5120 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -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 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 8 1 -0.10 0.27 -0.02 0.09 -0.32 0.05 -0.09 0.32 -0.05 9 6 0.00 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 -0.06 -0.19 -0.30 -0.07 -0.15 -0.32 -0.05 -0.15 -0.33 16 1 0.10 -0.27 0.02 0.09 -0.32 0.05 0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.0689 1609.5391 3127.8596 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 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 -0.01 0.07 0.29 -0.03 -0.01 -0.22 -0.11 0.30 -0.16 8 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 0.05 0.02 0.34 9 6 0.00 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 -0.01 0.07 0.29 0.03 0.01 0.22 0.11 -0.30 0.16 16 1 -0.11 0.33 -0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.34 34 35 36 A A A Frequencies -- 3128.9002 3132.0623 3132.6033 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1111 6.1297 IR Inten -- 25.3030 52.7667 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 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 0.12 -0.31 0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 8 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 0.05 0.01 0.28 9 6 0.01 0.00 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 0.12 -0.31 0.16 0.11 -0.29 0.15 0.11 -0.29 0.15 16 1 -0.05 -0.01 -0.30 -0.05 -0.02 -0.35 -0.05 -0.01 -0.28 37 38 39 A A A Frequencies -- 3143.6695 3144.9468 3196.3843 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8140 0.0000 11.1995 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 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 0.01 -0.03 0.02 0.03 -0.07 0.04 -0.12 0.30 -0.14 8 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 -0.05 -0.03 -0.34 9 6 -0.02 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 0.01 -0.03 0.02 -0.03 0.07 -0.04 -0.12 0.30 -0.14 16 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 -0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3199.7015 3200.5137 3202.7412 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0426 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 0.11 -0.30 0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 8 1 0.05 0.03 0.34 0.05 0.03 0.35 -0.05 -0.03 -0.35 9 6 0.01 0.00 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 0.29 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 -0.11 0.30 -0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 16 1 -0.05 -0.03 -0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 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 -- 399.74109 443.32677 733.85775 X 0.99990 0.00000 0.01409 Y 0.00000 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07091 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14003 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.67 745.80 1122.69 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.86 1491.64 1515.60 1519.42 1621.75 1622.25 1670.17 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.29 4501.78 4506.33 4507.11 4523.03 4524.87 4598.88 4603.65 4604.82 4608.02 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408064 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.848 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883411D-52 -52.053837 -119.858390 Total V=0 0.193278D+14 13.286181 30.592563 Vib (Bot) 0.234132D-64 -64.630538 -148.817314 Vib (Bot) 1 0.102719D+01 0.011649 0.026824 Vib (Bot) 2 0.722098D+00 -0.141404 -0.325595 Vib (Bot) 3 0.482823D+00 -0.316212 -0.728105 Vib (Bot) 4 0.463788D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393643D+00 -0.404897 -0.932310 Vib (Bot) 6 0.341360D+00 -0.466787 -1.074817 Vib (Bot) 7 0.311864D+00 -0.506034 -1.165187 Vib (V=0) 0.512248D+01 0.709480 1.633639 Vib (V=0) 1 0.164242D+01 0.215483 0.496168 Vib (V=0) 2 0.137831D+01 0.139346 0.320857 Vib (V=0) 3 0.119507D+01 0.077392 0.178202 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127831 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110904 11.768291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016392 -0.000000016 -0.000034878 2 1 -0.000005161 0.000000010 0.000007355 3 6 -0.000001770 -0.000025176 0.000014388 4 1 -0.000002281 0.000006003 -0.000001067 5 1 0.000004199 0.000000396 -0.000007445 6 6 -0.000001764 0.000025161 0.000014377 7 1 -0.000002278 -0.000005984 -0.000001073 8 1 0.000004199 -0.000000392 -0.000007440 9 6 -0.000016232 -0.000000017 0.000034878 10 1 0.000005175 0.000000009 -0.000007401 11 6 0.000001649 0.000025065 -0.000014331 12 1 0.000002290 -0.000005985 0.000001057 13 1 -0.000004181 -0.000000380 0.000007435 14 6 0.000001648 -0.000025080 -0.000014346 15 1 0.000002294 0.000006005 0.000001052 16 1 -0.000004180 0.000000383 0.000007441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034878 RMS 0.000012033 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022506 RMS 0.000005483 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R11 R3 1 -0.56421 0.56421 -0.11339 0.11339 0.11339 R2 D10 D4 D35 D41 1 -0.11339 -0.10870 -0.10870 -0.10870 -0.10870 Angle between quadratic step and forces= 60.03 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002435 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06082 -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 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.06082 -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 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A2 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A3 2.09357 0.00000 0.00000 -0.00001 -0.00001 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 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A17 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A18 2.09357 0.00000 0.00000 -0.00001 -0.00001 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 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D2 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 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D8 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D9 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D10 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D11 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 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 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D15 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D16 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D17 1.02923 0.00000 0.00000 0.00002 0.00002 1.02925 D18 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D19 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D20 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D21 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D22 0.94284 0.00000 0.00000 0.00002 0.00002 0.94287 D23 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D24 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D25 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D26 -1.02923 0.00000 0.00000 -0.00002 -0.00002 -1.02925 D27 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D28 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D29 0.98077 0.00000 0.00000 0.00000 0.00000 0.98077 D30 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D31 1.56685 0.00000 0.00000 0.00003 0.00003 1.56688 D32 -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 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D39 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D40 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D41 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D42 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000074 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-3.756113D-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) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -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) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6354 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9525 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2537 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9645 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6341 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4944 -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) 118.2537 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9645 -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) 102.3892 -DE/DX = 0.0 ! ! A15 A(8,6,11) 97.7501 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6354 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9525 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3893 -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) 117.9645 -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) 102.3893 -DE/DX = 0.0 ! ! A27 A(3,14,16) 97.7501 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2537 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.621 -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) 177.5779 -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) -22.621 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -163.6146 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 89.7737 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.5779 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 41.4284 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -65.1833 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.0209 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -177.5252 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 67.3101 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.5252 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 58.9706 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -56.1942 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 67.3101 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -56.1942 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -171.3589 -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) 177.5252 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -58.9706 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 56.1942 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -67.31 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 56.1942 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 171.359 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 89.7737 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.621 -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) 41.4285 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -89.7737 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 22.621 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 163.6146 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 65.1832 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.5779 -DE/DX = 0.0 ! ! 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THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 1 minutes 14.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 20 12:04:57 2016.