Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6128. 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 24-Nov-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\part_g_chair.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt=(calcfc,ts) freq rb3lyp/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=-5,116=1,140=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=-5,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-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 1.41247 -0.00189 0.2777 H 1.80447 -0.00219 1.2796 C 0.9787 1.20479 -0.25698 H 0.82429 1.27661 -1.31763 C 0.97535 -1.20753 -0.25656 H 1.29768 -2.12755 0.19892 H 1.30387 2.12403 0.19805 H 0.82101 -1.27939 -1.31723 C -1.41233 0.0021 -0.27782 H -1.80397 0.00284 -1.27985 C -0.97894 -1.20481 0.2566 H -0.82523 -1.27727 1.31731 C -0.97518 1.20744 0.25703 H -1.29778 2.12769 -0.19775 H -1.30385 -2.12386 -0.19904 H -0.82095 1.27843 1.31777 Add virtual bond connecting atoms C11 and C5 Dist= 3.82D+00. Add virtual bond connecting atoms C13 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(1,5) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.0204 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(5,11) 2.0205 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,13) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1901 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 118.1987 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.4987 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8773 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 119.007 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 101.8399 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 113.8199 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 96.4361 calculate D2E/DX2 analytically ! ! A9 A(7,3,13) 100.5767 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 119.011 calculate D2E/DX2 analytically ! ! A11 A(1,5,8) 118.879 calculate D2E/DX2 analytically ! ! A12 A(1,5,11) 101.8581 calculate D2E/DX2 analytically ! ! A13 A(6,5,8) 113.8155 calculate D2E/DX2 analytically ! ! A14 A(6,5,11) 100.5668 calculate D2E/DX2 analytically ! ! A15 A(8,5,11) 96.424 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1928 calculate D2E/DX2 analytically ! ! A17 A(10,9,13) 118.1988 calculate D2E/DX2 analytically ! ! A18 A(11,9,13) 120.4957 calculate D2E/DX2 analytically ! ! A19 A(5,11,9) 101.8411 calculate D2E/DX2 analytically ! ! A20 A(5,11,12) 96.4472 calculate D2E/DX2 analytically ! ! A21 A(5,11,15) 100.5655 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.8861 calculate D2E/DX2 analytically ! ! A23 A(9,11,15) 119.007 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 113.8103 calculate D2E/DX2 analytically ! ! A25 A(3,13,9) 101.8428 calculate D2E/DX2 analytically ! ! A26 A(3,13,14) 100.5763 calculate D2E/DX2 analytically ! ! A27 A(3,13,16) 96.4569 calculate D2E/DX2 analytically ! ! A28 A(9,13,14) 119.0105 calculate D2E/DX2 analytically ! ! A29 A(9,13,16) 118.8598 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 113.8209 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 164.5046 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 18.08 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) -91.23 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) -35.7924 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,7) 177.7829 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,13) 68.4729 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -18.0628 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,8) -164.4884 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,11) 91.2488 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,6) -177.764 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,8) 35.8103 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,11) -68.4524 calculate D2E/DX2 analytically ! ! D13 D(1,3,13,9) -55.0107 calculate D2E/DX2 analytically ! ! D14 D(1,3,13,14) -177.9148 calculate D2E/DX2 analytically ! ! D15 D(1,3,13,16) 66.3245 calculate D2E/DX2 analytically ! ! D16 D(4,3,13,9) 66.3357 calculate D2E/DX2 analytically ! ! D17 D(4,3,13,14) -56.5684 calculate D2E/DX2 analytically ! ! D18 D(4,3,13,16) -172.3291 calculate D2E/DX2 analytically ! ! D19 D(7,3,13,9) -177.91 calculate D2E/DX2 analytically ! ! D20 D(7,3,13,14) 59.1859 calculate D2E/DX2 analytically ! ! D21 D(7,3,13,16) -56.5748 calculate D2E/DX2 analytically ! ! D22 D(1,5,11,9) 54.9564 calculate D2E/DX2 analytically ! ! D23 D(1,5,11,12) -66.4032 calculate D2E/DX2 analytically ! ! D24 D(1,5,11,15) 177.852 calculate D2E/DX2 analytically ! ! D25 D(6,5,11,9) 177.8629 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,12) 56.5033 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,15) -59.2415 calculate D2E/DX2 analytically ! ! D28 D(8,5,11,9) -66.3928 calculate D2E/DX2 analytically ! ! D29 D(8,5,11,12) 172.2477 calculate D2E/DX2 analytically ! ! D30 D(8,5,11,15) 56.5028 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,5) 91.2358 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -164.4817 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,15) -18.0614 calculate D2E/DX2 analytically ! ! D34 D(13,9,11,5) -68.4669 calculate D2E/DX2 analytically ! ! D35 D(13,9,11,12) 35.8156 calculate D2E/DX2 analytically ! ! D36 D(13,9,11,15) -177.7641 calculate D2E/DX2 analytically ! ! D37 D(10,9,13,3) -91.2035 calculate D2E/DX2 analytically ! ! D38 D(10,9,13,14) 18.1093 calculate D2E/DX2 analytically ! ! D39 D(10,9,13,16) 164.5108 calculate D2E/DX2 analytically ! ! D40 D(11,9,13,3) 68.498 calculate D2E/DX2 analytically ! ! D41 D(11,9,13,14) 177.8108 calculate D2E/DX2 analytically ! ! D42 D(11,9,13,16) -35.7878 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 1.412474 -0.001893 0.277699 2 1 0 1.804467 -0.002187 1.279595 3 6 0 0.978703 1.204794 -0.256976 4 1 0 0.824288 1.276611 -1.317634 5 6 0 0.975353 -1.207528 -0.256559 6 1 0 1.297679 -2.127548 0.198915 7 1 0 1.303873 2.124028 0.198047 8 1 0 0.821008 -1.279391 -1.317227 9 6 0 -1.412329 0.002101 -0.277821 10 1 0 -1.803967 0.002837 -1.279850 11 6 0 -0.978941 -1.204807 0.256601 12 1 0 -0.825232 -1.277266 1.317310 13 6 0 -0.975180 1.207442 0.257032 14 1 0 -1.297784 2.127687 -0.197750 15 1 0 -1.303852 -2.123859 -0.199040 16 1 0 -0.820949 1.278432 1.317773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075850 0.000000 3 C 1.389291 2.121259 0.000000 4 H 2.127351 3.056415 1.074243 0.000000 5 C 1.389267 2.121331 2.412324 2.705485 0.000000 6 H 2.130210 2.437594 3.378474 3.756637 1.076005 7 H 2.130183 2.437443 1.075998 1.801501 3.378440 8 H 2.127351 3.056456 2.705582 2.556004 1.074245 9 C 2.878911 3.573981 2.676554 2.776336 2.676692 10 H 3.573720 4.423978 3.199097 2.920899 3.199489 11 C 2.676997 3.200027 3.146793 3.447794 2.020546 12 H 2.777534 2.922767 3.448649 4.023199 2.392495 13 C 2.676529 3.199262 2.020364 2.392163 3.146496 14 H 3.479463 4.042632 2.457159 2.545910 4.036616 15 H 3.479719 4.043452 4.036502 4.164544 2.457183 16 H 2.776538 2.921344 2.392489 3.106795 3.447495 6 7 8 9 10 6 H 0.000000 7 H 4.251581 0.000000 8 H 1.801464 3.756657 0.000000 9 C 3.479486 3.479480 2.776757 0.000000 10 H 4.042956 4.042561 2.921643 1.075845 0.000000 11 C 2.457189 4.036807 2.392136 1.389266 2.121262 12 H 2.545690 4.165890 3.106589 2.127418 3.056440 13 C 4.036264 2.457171 3.448031 1.389249 2.121313 14 H 5.000080 2.631594 4.165416 2.130176 2.437652 15 H 2.631795 5.000245 2.545289 2.130183 2.437437 16 H 4.164268 2.546309 4.022649 2.127127 3.056323 11 12 13 14 15 11 C 0.000000 12 H 1.074235 0.000000 13 C 2.412252 2.705633 0.000000 14 H 3.378404 3.756650 1.075988 0.000000 15 H 1.076026 1.801420 3.378401 4.251551 0.000000 16 H 2.705092 2.555702 1.074243 1.801504 3.756262 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 1.412474 0.001894 -0.277699 2 1 0 1.804467 0.002188 -1.279595 3 6 0 0.978704 -1.204793 0.256976 4 1 0 0.824289 -1.276611 1.317634 5 6 0 0.975352 1.207529 0.256559 6 1 0 1.297677 2.127549 -0.198915 7 1 0 1.303874 -2.124027 -0.198047 8 1 0 0.821007 1.279391 1.317227 9 6 0 -1.412329 -0.002102 0.277821 10 1 0 -1.803967 -0.002838 1.279850 11 6 0 -0.978942 1.204806 -0.256601 12 1 0 -0.825233 1.277265 -1.317310 13 6 0 -0.975179 -1.207443 -0.257032 14 1 0 -1.297783 -2.127688 0.197750 15 1 0 -1.303854 2.123858 0.199040 16 1 0 -0.820948 -1.278433 -1.317773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907509 4.0338324 2.4717812 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 231.7614650252 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) = -234.554467168 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 5.88D-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 9.10D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.23D-10 2.08D-06. 26 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 8.28D-14 6.36D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 251 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18064 -10.18063 -10.18062 -10.18062 -10.16428 Alpha occ. eigenvalues -- -10.16427 -0.80947 -0.75412 -0.69866 -0.63357 Alpha occ. eigenvalues -- -0.55680 -0.54560 -0.47459 -0.45425 -0.43562 Alpha occ. eigenvalues -- -0.40536 -0.37427 -0.36277 -0.35924 -0.35145 Alpha occ. eigenvalues -- -0.33796 -0.25144 -0.19862 Alpha virt. eigenvalues -- 0.00316 0.05041 0.11105 0.11488 0.13350 Alpha virt. eigenvalues -- 0.14413 0.15286 0.15850 0.19326 0.19533 Alpha virt. eigenvalues -- 0.20365 0.20557 0.22947 0.31507 0.32009 Alpha virt. eigenvalues -- 0.36211 0.36530 0.50414 0.50717 0.51346 Alpha virt. eigenvalues -- 0.52546 0.57459 0.57526 0.60769 0.63214 Alpha virt. eigenvalues -- 0.63416 0.65707 0.67287 0.73333 0.75327 Alpha virt. eigenvalues -- 0.80034 0.81749 0.82566 0.85338 0.87109 Alpha virt. eigenvalues -- 0.87621 0.88491 0.91304 0.95032 0.95385 Alpha virt. eigenvalues -- 0.96037 0.97170 0.99105 1.07671 1.17178 Alpha virt. eigenvalues -- 1.18933 1.22737 1.23589 1.37999 1.39787 Alpha virt. eigenvalues -- 1.41921 1.54304 1.56239 1.56315 1.73332 Alpha virt. eigenvalues -- 1.74436 1.74774 1.79716 1.81801 1.90163 Alpha virt. eigenvalues -- 1.99385 2.02592 2.04836 2.07412 2.08749 Alpha virt. eigenvalues -- 2.10251 2.24498 2.27060 2.27317 2.27766 Alpha virt. eigenvalues -- 2.30201 2.30994 2.33057 2.50894 2.54264 Alpha virt. eigenvalues -- 2.60303 2.60510 2.77897 2.81350 2.86799 Alpha virt. eigenvalues -- 2.89756 4.17404 4.27040 4.28240 4.41854 Alpha virt. eigenvalues -- 4.42269 4.51020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.786327 0.379946 0.566641 -0.033455 0.566726 -0.028271 2 H 0.379946 0.617805 -0.054909 0.005998 -0.054905 -0.007555 3 C 0.566641 -0.054909 5.088279 0.377044 -0.046236 0.005824 4 H -0.033455 0.005998 0.377044 0.571805 -0.009275 -0.000096 5 C 0.566726 -0.054905 -0.046236 -0.009275 5.088280 0.362201 6 H -0.028271 -0.007555 0.005824 -0.000096 0.362201 0.574632 7 H -0.028268 -0.007555 0.362197 -0.042438 0.005824 -0.000231 8 H -0.033447 0.005996 -0.009275 0.005321 0.377048 -0.042449 9 C -0.052459 -0.000374 -0.038332 -0.006988 -0.038341 0.001938 10 H -0.000374 0.000027 -0.001127 0.001554 -0.001120 -0.000045 11 C -0.038313 -0.001117 -0.023390 -0.000204 0.137304 -0.008695 12 H -0.006973 0.001547 -0.000204 0.000080 -0.020612 -0.002027 13 C -0.038333 -0.001126 0.137374 -0.020645 -0.023399 0.000595 14 H 0.001937 -0.000045 -0.008709 -0.002024 0.000595 -0.000002 15 H 0.001937 -0.000045 0.000595 -0.000044 -0.008697 -0.000773 16 H -0.006978 0.001553 -0.020626 0.002260 -0.000205 -0.000045 7 8 9 10 11 12 1 C -0.028268 -0.033447 -0.052459 -0.000374 -0.038313 -0.006973 2 H -0.007555 0.005996 -0.000374 0.000027 -0.001117 0.001547 3 C 0.362197 -0.009275 -0.038332 -0.001127 -0.023390 -0.000204 4 H -0.042438 0.005321 -0.006988 0.001554 -0.000204 0.000080 5 C 0.005824 0.377048 -0.038341 -0.001120 0.137304 -0.020612 6 H -0.000231 -0.042449 0.001938 -0.000045 -0.008695 -0.002027 7 H 0.574614 -0.000096 0.001938 -0.000045 0.000595 -0.000044 8 H -0.000096 0.571800 -0.006984 0.001550 -0.020633 0.002258 9 C 0.001938 -0.006984 4.786360 0.379950 0.566707 -0.033437 10 H -0.000045 0.001550 0.379950 0.617802 -0.054905 0.005996 11 C 0.000595 -0.020633 0.566707 -0.054905 5.088287 0.377045 12 H -0.000044 0.002258 -0.033437 0.005996 0.377045 0.571768 13 C -0.008699 -0.000206 0.566672 -0.054915 -0.046240 -0.009280 14 H -0.000775 -0.000044 -0.028271 -0.007551 0.005825 -0.000096 15 H -0.000002 -0.002029 -0.028274 -0.007557 0.362198 -0.042454 16 H -0.002022 0.000080 -0.033469 0.005999 -0.009281 0.005324 13 14 15 16 1 C -0.038333 0.001937 0.001937 -0.006978 2 H -0.001126 -0.000045 -0.000045 0.001553 3 C 0.137374 -0.008709 0.000595 -0.020626 4 H -0.020645 -0.002024 -0.000044 0.002260 5 C -0.023399 0.000595 -0.008697 -0.000205 6 H 0.000595 -0.000002 -0.000773 -0.000045 7 H -0.008699 -0.000775 -0.000002 -0.002022 8 H -0.000206 -0.000044 -0.002029 0.000080 9 C 0.566672 -0.028271 -0.028274 -0.033469 10 H -0.054915 -0.007551 -0.007557 0.005999 11 C -0.046240 0.005825 0.362198 -0.009281 12 H -0.009280 -0.000096 -0.042454 0.005324 13 C 5.088291 0.362201 0.005825 0.377038 14 H 0.362201 0.574614 -0.000231 -0.042433 15 H 0.005825 -0.000231 0.574654 -0.000096 16 H 0.377038 -0.042433 -0.000096 0.571810 Mulliken charges: 1 1 C -0.036643 2 H 0.114759 3 C -0.335146 4 H 0.151108 5 C -0.335189 6 H 0.144998 7 H 0.145009 8 H 0.151110 9 C -0.036637 10 H 0.114759 11 C -0.335182 12 H 0.151111 13 C -0.335152 14 H 0.145010 15 H 0.144993 16 H 0.151091 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.078116 3 C -0.039030 5 C -0.039081 9 C 0.078122 11 C -0.039077 13 C -0.039051 APT charges: 1 1 C -0.409618 2 H 0.421703 3 C -0.870055 4 H 0.367114 5 C -0.870189 6 H 0.496860 7 H 0.496924 8 H 0.367213 9 C -0.409532 10 H 0.421640 11 C -0.870192 12 H 0.367359 13 C -0.870105 14 H 0.496945 15 H 0.496841 16 H 0.367091 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.012085 3 C -0.006017 5 C -0.006115 9 C 0.012108 11 C -0.005992 13 C -0.006068 Electronic spatial extent (au): = 567.5738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0002 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2003 YY= -35.4644 ZZ= -36.1372 XY= -0.0100 XZ= -1.7057 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2663 YY= 2.4695 ZZ= 1.7968 XY= -0.0100 XZ= -1.7057 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0005 YYY= -0.0015 ZZZ= -0.0002 XYY= -0.0008 XXY= -0.0036 XXZ= -0.0030 XZZ= -0.0018 YZZ= 0.0023 YYZ= -0.0002 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6947 YYYY= -312.4134 ZZZZ= -90.7606 XXXY= -0.0633 XXXZ= -10.3625 YYYX= -0.0168 YYYZ= -0.0166 ZZZX= -1.5167 ZZZY= -0.0037 XXYY= -110.9241 XXZZ= -72.9708 YYZZ= -69.1453 XXYZ= -0.0043 YYXZ= -3.5239 ZZXY= -0.0033 N-N= 2.317614650252D+02 E-N=-1.005918317626D+03 KE= 2.325127290950D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.968 -0.002 120.968 -11.612 -0.019 77.545 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 0.009035305 -0.000022756 -0.004167656 2 1 0.002577836 -0.000008956 0.009829206 3 6 -0.005849572 0.002163410 0.004216557 4 1 -0.000691965 0.001042939 -0.009240786 5 6 -0.005819145 -0.002154145 0.004200523 6 1 0.003731183 -0.008013538 0.002747010 7 1 0.003747920 0.008012508 0.002741955 8 1 -0.000697506 -0.001035808 -0.009237164 9 6 -0.009058221 -0.000026845 0.004168007 10 1 -0.002578276 0.000009420 -0.009834016 11 6 0.005815052 -0.002188699 -0.004228036 12 1 0.000709403 -0.001025794 0.009246463 13 6 0.005827685 0.002157608 -0.004188835 14 1 -0.003719683 0.008029054 -0.002748648 15 1 -0.003744905 -0.007992176 -0.002745473 16 1 0.000714889 0.001053778 0.009240893 ------------------------------------------------------------------- Cartesian Forces: Max 0.009834016 RMS 0.005246367 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012677488 RMS 0.004218174 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 --- -0.03857 0.00490 0.00821 0.00997 0.01194 Eigenvalues --- 0.01536 0.02510 0.02618 0.03857 0.03977 Eigenvalues --- 0.04160 0.04305 0.05333 0.05413 0.05421 Eigenvalues --- 0.05606 0.05684 0.05846 0.06159 0.06829 Eigenvalues --- 0.06983 0.07276 0.08291 0.10892 0.11935 Eigenvalues --- 0.13776 0.14646 0.15279 0.37524 0.37939 Eigenvalues --- 0.38062 0.38167 0.38193 0.38306 0.38312 Eigenvalues --- 0.38599 0.38671 0.38732 0.38940 0.45589 Eigenvalues --- 0.49276 0.51986 Eigenvectors required to have negative eigenvalues: R6 R9 D41 D10 D5 1 -0.56472 0.56462 0.11334 0.11325 0.11314 D36 D38 D2 D33 D7 1 0.11314 0.11037 0.11034 0.11032 0.11027 RFO step: Lambda0=6.484286701D-09 Lambda=-4.49502894D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01623418 RMS(Int)= 0.00045747 Iteration 2 RMS(Cart)= 0.00033399 RMS(Int)= 0.00027562 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027562 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.01010 0.00000 0.02609 0.02609 2.05915 R2 2.62538 0.01265 0.00000 0.02834 0.02834 2.65372 R3 2.62533 0.01264 0.00000 0.02839 0.02839 2.65372 R4 2.03002 0.00929 0.00000 0.02477 0.02477 2.05480 R5 2.03334 0.00914 0.00000 0.02414 0.02414 2.05748 R6 3.81793 0.00276 0.00000 -0.04474 -0.04474 3.77320 R7 2.03336 0.00914 0.00000 0.02413 0.02413 2.05748 R8 2.03003 0.00928 0.00000 0.02476 0.02476 2.05479 R9 3.81828 0.00278 0.00000 -0.04509 -0.04509 3.77319 R10 2.03305 0.01011 0.00000 0.02610 0.02610 2.05915 R11 2.62533 0.01264 0.00000 0.02840 0.02840 2.65373 R12 2.62530 0.01268 0.00000 0.02840 0.02840 2.65370 R13 2.03001 0.00929 0.00000 0.02479 0.02479 2.05480 R14 2.03339 0.00912 0.00000 0.02409 0.02409 2.05748 R15 2.03332 0.00915 0.00000 0.02415 0.02415 2.05748 R16 2.03003 0.00929 0.00000 0.02477 0.02477 2.05479 A1 2.06281 -0.00024 0.00000 -0.00631 -0.00669 2.05612 A2 2.06296 -0.00026 0.00000 -0.00647 -0.00684 2.05612 A3 2.10310 0.00018 0.00000 -0.00433 -0.00498 2.09812 A4 2.07480 -0.00033 0.00000 -0.01071 -0.01124 2.06356 A5 2.07706 0.00006 0.00000 -0.00682 -0.00752 2.06955 A6 1.77744 0.00059 0.00000 0.02127 0.02126 1.79870 A7 1.98653 -0.00042 0.00000 -0.01484 -0.01538 1.97115 A8 1.68313 -0.00026 0.00000 0.01180 0.01193 1.69506 A9 1.75539 0.00085 0.00000 0.02419 0.02417 1.77957 A10 2.07713 0.00004 0.00000 -0.00693 -0.00763 2.06951 A11 2.07483 -0.00032 0.00000 -0.01068 -0.01121 2.06362 A12 1.77776 0.00058 0.00000 0.02107 0.02106 1.79882 A13 1.98645 -0.00041 0.00000 -0.01478 -0.01532 1.97113 A14 1.75522 0.00087 0.00000 0.02432 0.02431 1.77953 A15 1.68292 -0.00026 0.00000 0.01192 0.01205 1.69497 A16 2.06285 -0.00025 0.00000 -0.00635 -0.00673 2.05612 A17 2.06296 -0.00025 0.00000 -0.00646 -0.00684 2.05612 A18 2.10305 0.00017 0.00000 -0.00430 -0.00495 2.09810 A19 1.77746 0.00060 0.00000 0.02135 0.02134 1.79880 A20 1.68332 -0.00028 0.00000 0.01159 0.01173 1.69505 A21 1.75520 0.00086 0.00000 0.02436 0.02435 1.77955 A22 2.07495 -0.00033 0.00000 -0.01083 -0.01135 2.06360 A23 2.07706 0.00005 0.00000 -0.00688 -0.00758 2.06948 A24 1.98637 -0.00040 0.00000 -0.01469 -0.01523 1.97113 A25 1.77749 0.00058 0.00000 0.02122 0.02121 1.79870 A26 1.75539 0.00086 0.00000 0.02416 0.02415 1.77954 A27 1.68349 -0.00028 0.00000 0.01141 0.01154 1.69503 A28 2.07713 0.00005 0.00000 -0.00686 -0.00755 2.06958 A29 2.07449 -0.00031 0.00000 -0.01041 -0.01093 2.06356 A30 1.98655 -0.00042 0.00000 -0.01487 -0.01539 1.97116 D1 2.87115 -0.00009 0.00000 -0.00808 -0.00790 2.86325 D2 0.31555 0.00130 0.00000 0.05611 0.05590 0.37146 D3 -1.59226 -0.00015 0.00000 0.01545 0.01542 -1.57684 D4 -0.62470 -0.00117 0.00000 -0.06316 -0.06291 -0.68761 D5 3.10290 0.00023 0.00000 0.00103 0.00089 3.10379 D6 1.19508 -0.00122 0.00000 -0.03963 -0.03959 1.15549 D7 -0.31525 -0.00129 0.00000 -0.05622 -0.05601 -0.37126 D8 -2.87086 0.00009 0.00000 0.00800 0.00782 -2.86304 D9 1.59259 0.00016 0.00000 -0.01557 -0.01553 1.57706 D10 -3.10257 -0.00022 0.00000 -0.00116 -0.00102 -3.10359 D11 0.62501 0.00117 0.00000 0.06305 0.06281 0.68781 D12 -1.19472 0.00123 0.00000 0.03949 0.03945 -1.15527 D13 -0.96012 0.00067 0.00000 0.01259 0.01286 -0.94726 D14 -3.10520 0.00008 0.00000 0.00346 0.00349 -3.10171 D15 1.15758 0.00041 0.00000 0.01072 0.01088 1.16846 D16 1.15778 0.00040 0.00000 0.01053 0.01069 1.16847 D17 -0.98730 -0.00019 0.00000 0.00140 0.00132 -0.98598 D18 -3.00771 0.00014 0.00000 0.00866 0.00872 -2.99899 D19 -3.10512 0.00008 0.00000 0.00340 0.00343 -3.10169 D20 1.03299 -0.00050 0.00000 -0.00573 -0.00594 1.02704 D21 -0.98742 -0.00018 0.00000 0.00153 0.00145 -0.98597 D22 0.95917 -0.00066 0.00000 -0.01215 -0.01242 0.94675 D23 -1.15895 -0.00039 0.00000 -0.00993 -0.01009 -1.16905 D24 3.10410 -0.00008 0.00000 -0.00293 -0.00296 3.10114 D25 3.10429 -0.00008 0.00000 -0.00309 -0.00312 3.10117 D26 0.98617 0.00019 0.00000 -0.00087 -0.00080 0.98537 D27 -1.03396 0.00050 0.00000 0.00612 0.00634 -1.02762 D28 -1.15877 -0.00040 0.00000 -0.01011 -0.01027 -1.16904 D29 3.00629 -0.00012 0.00000 -0.00789 -0.00795 2.99834 D30 0.98616 0.00019 0.00000 -0.00089 -0.00081 0.98535 D31 1.59236 0.00016 0.00000 -0.01541 -0.01538 1.57699 D32 -2.87075 0.00008 0.00000 0.00789 0.00771 -2.86304 D33 -0.31523 -0.00130 0.00000 -0.05630 -0.05609 -0.37133 D34 -1.19497 0.00124 0.00000 0.03969 0.03966 -1.15531 D35 0.62510 0.00116 0.00000 0.06299 0.06275 0.68785 D36 -3.10257 -0.00022 0.00000 -0.00120 -0.00106 -3.10363 D37 -1.59180 -0.00017 0.00000 0.01508 0.01504 -1.57676 D38 0.31607 0.00129 0.00000 0.05566 0.05545 0.37152 D39 2.87125 -0.00008 0.00000 -0.00806 -0.00789 2.86337 D40 1.19552 -0.00125 0.00000 -0.04000 -0.03997 1.15555 D41 3.10338 0.00021 0.00000 0.00058 0.00044 3.10382 D42 -0.62461 -0.00116 0.00000 -0.06314 -0.06290 -0.68751 Item Value Threshold Converged? Maximum Force 0.012677 0.000450 NO RMS Force 0.004218 0.000300 NO Maximum Displacement 0.036699 0.001800 NO RMS Displacement 0.016093 0.001200 NO Predicted change in Energy=-2.375154D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429987 -0.002009 0.274334 2 1 0 1.818065 -0.002493 1.292541 3 6 0 0.968182 1.216063 -0.250134 4 1 0 0.829048 1.293189 -1.325786 5 6 0 0.964789 -1.218846 -0.249998 6 1 0 1.312979 -2.146968 0.200312 7 1 0 1.319078 2.143287 0.199921 8 1 0 0.825605 -1.295826 -1.325652 9 6 0 -1.430025 0.002063 -0.274346 10 1 0 -1.818031 0.002768 -1.292579 11 6 0 -0.968298 -1.216131 0.249918 12 1 0 -0.829419 -1.293582 1.325579 13 6 0 -0.964787 1.218759 0.250256 14 1 0 -1.313030 2.147036 -0.199688 15 1 0 -1.319133 -2.143218 -0.200474 16 1 0 -0.825400 1.295362 1.325911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089655 0.000000 3 C 1.404290 2.141734 0.000000 4 H 2.144540 3.084248 1.087352 0.000000 5 C 1.404289 2.141732 2.434912 2.736068 0.000000 6 H 2.149424 2.459034 3.410538 3.794450 1.088773 7 H 2.149449 2.459102 1.088771 1.813995 3.410555 8 H 2.144574 3.084254 2.736176 2.589018 1.087350 9 C 2.912170 3.606278 2.688081 2.806411 2.688187 10 H 3.606225 4.461397 3.212749 2.945049 3.213005 11 C 2.688207 3.213066 3.148901 3.465542 1.996684 12 H 2.806811 2.945704 3.465914 4.058525 2.388977 13 C 2.688084 3.212799 1.996689 2.388994 3.148878 14 H 3.516707 4.080561 2.464383 2.566251 4.064499 15 H 3.516800 4.080908 4.064364 4.205937 2.464390 16 H 2.806377 2.945071 2.388962 3.125492 3.465473 6 7 8 9 10 6 H 0.000000 7 H 4.290260 0.000000 8 H 1.813985 3.794521 0.000000 9 C 3.516776 3.516722 2.806712 0.000000 10 H 4.080847 4.080543 2.945548 1.089655 0.000000 11 C 2.464375 4.064514 2.388903 1.404294 2.141741 12 H 2.566002 4.206568 3.125402 2.144570 3.084254 13 C 4.064337 2.464412 3.465852 1.404279 2.141728 14 H 5.049198 2.662272 4.206525 2.149458 2.459131 15 H 2.662454 5.049218 2.565931 2.149416 2.459034 16 H 4.205862 2.566245 4.058431 2.144531 3.084251 11 12 13 14 15 11 C 0.000000 12 H 1.087351 0.000000 13 C 2.434892 2.736146 0.000000 14 H 3.410554 3.794492 1.088770 0.000000 15 H 1.088774 1.813984 3.410514 4.290259 0.000000 16 H 2.736015 2.588946 1.087350 1.813997 3.794398 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 1.431479 0.000224 -0.266575 2 1 0 1.825070 0.000193 -1.282663 3 6 0 0.965347 -1.217261 0.255423 4 1 0 0.820291 -1.294173 1.330308 5 6 0 0.964937 1.217651 0.255189 6 1 0 1.316699 2.145328 -0.193258 7 1 0 1.317541 -2.144931 -0.192693 8 1 0 0.820020 1.294844 1.330070 9 6 0 -1.431467 -0.000324 0.266598 10 1 0 -1.824986 -0.000514 1.282713 11 6 0 -0.965414 1.217283 -0.255196 12 1 0 -0.820613 1.294521 -1.330091 13 6 0 -0.964883 -1.217609 -0.255435 14 1 0 -1.316696 -2.145442 0.192646 15 1 0 -1.317550 2.144817 0.193257 16 1 0 -0.819763 -1.294425 -1.330316 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5177141 4.0191137 2.4440534 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 230.2076936887 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\ao2013\transitionstrucutres\tutorial\part_g_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000011 0.002842 0.000617 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) = -234.556904845 A.U. after 11 cycles NFock= 11 Conv=0.60D-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 0.001430816 0.000000073 -0.000810751 2 1 -0.000122732 0.000000577 0.000603733 3 6 -0.001305480 0.000199207 0.000739393 4 1 0.000136476 0.000161951 -0.000506817 5 6 -0.001312977 -0.000205204 0.000738631 6 1 0.000281666 -0.000417609 0.000029353 7 1 0.000280518 0.000417077 0.000032757 8 1 0.000138061 -0.000157101 -0.000508246 9 6 -0.001430497 -0.000002444 0.000813169 10 1 0.000120908 0.000000137 -0.000603221 11 6 0.001305919 -0.000206011 -0.000742333 12 1 -0.000134668 -0.000156738 0.000507604 13 6 0.001311556 0.000204130 -0.000739011 14 1 -0.000280475 0.000416918 -0.000032997 15 1 -0.000279934 -0.000417359 -0.000029291 16 1 -0.000139157 0.000162396 0.000508028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430816 RMS 0.000605575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856554 RMS 0.000268835 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 --- -0.03856 0.00490 0.00872 0.01044 0.01194 Eigenvalues --- 0.01538 0.02509 0.02618 0.03855 0.03976 Eigenvalues --- 0.04157 0.04308 0.05331 0.05410 0.05426 Eigenvalues --- 0.05603 0.05682 0.05845 0.06162 0.06825 Eigenvalues --- 0.06980 0.07274 0.08311 0.10884 0.11914 Eigenvalues --- 0.13763 0.14646 0.15269 0.37521 0.37939 Eigenvalues --- 0.37980 0.38167 0.38193 0.38297 0.38312 Eigenvalues --- 0.38518 0.38599 0.38671 0.38939 0.45585 Eigenvalues --- 0.49275 0.51556 Eigenvectors required to have negative eigenvalues: R6 R9 D41 D10 D5 1 -0.56636 0.56623 0.11135 0.11125 0.11115 D36 D38 D2 D33 D7 1 0.11113 0.10810 0.10806 0.10801 0.10795 RFO step: Lambda0=7.780581734D-13 Lambda=-1.32851991D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00574272 RMS(Int)= 0.00006885 Iteration 2 RMS(Cart)= 0.00004970 RMS(Int)= 0.00004950 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R2 2.65372 0.00085 0.00000 0.00502 0.00502 2.65874 R3 2.65372 0.00086 0.00000 0.00503 0.00503 2.65875 R4 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R5 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R6 3.77320 -0.00027 0.00000 -0.04549 -0.04549 3.72771 R7 2.05748 0.00046 0.00000 0.00203 0.00203 2.05952 R8 2.05479 0.00049 0.00000 0.00223 0.00223 2.05703 R9 3.77319 -0.00027 0.00000 -0.04548 -0.04548 3.72770 R10 2.05915 0.00052 0.00000 0.00178 0.00178 2.06093 R11 2.65373 0.00085 0.00000 0.00502 0.00502 2.65875 R12 2.65370 0.00086 0.00000 0.00504 0.00504 2.65874 R13 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R14 2.05748 0.00046 0.00000 0.00203 0.00203 2.05951 R15 2.05748 0.00046 0.00000 0.00204 0.00204 2.05952 R16 2.05479 0.00049 0.00000 0.00223 0.00223 2.05703 A1 2.05612 -0.00006 0.00000 -0.00244 -0.00251 2.05361 A2 2.05612 -0.00006 0.00000 -0.00243 -0.00250 2.05361 A3 2.09812 0.00004 0.00000 -0.00382 -0.00395 2.09417 A4 2.06356 -0.00007 0.00000 -0.00397 -0.00410 2.05946 A5 2.06955 0.00002 0.00000 -0.00457 -0.00466 2.06489 A6 1.79870 0.00009 0.00000 0.00861 0.00863 1.80733 A7 1.97115 -0.00009 0.00000 -0.00641 -0.00651 1.96464 A8 1.69506 0.00005 0.00000 0.00909 0.00910 1.70416 A9 1.77957 0.00009 0.00000 0.00643 0.00643 1.78600 A10 2.06951 0.00001 0.00000 -0.00454 -0.00463 2.06488 A11 2.06362 -0.00007 0.00000 -0.00402 -0.00415 2.05946 A12 1.79882 0.00008 0.00000 0.00850 0.00852 1.80734 A13 1.97113 -0.00009 0.00000 -0.00640 -0.00650 1.96464 A14 1.77953 0.00009 0.00000 0.00647 0.00647 1.78600 A15 1.69497 0.00005 0.00000 0.00918 0.00919 1.70416 A16 2.05612 -0.00006 0.00000 -0.00244 -0.00251 2.05361 A17 2.05612 -0.00006 0.00000 -0.00244 -0.00251 2.05362 A18 2.09810 0.00004 0.00000 -0.00380 -0.00394 2.09416 A19 1.79880 0.00008 0.00000 0.00853 0.00855 1.80735 A20 1.69505 0.00005 0.00000 0.00909 0.00910 1.70415 A21 1.77955 0.00009 0.00000 0.00645 0.00645 1.78600 A22 2.06360 -0.00007 0.00000 -0.00401 -0.00414 2.05947 A23 2.06948 0.00002 0.00000 -0.00452 -0.00460 2.06488 A24 1.97113 -0.00009 0.00000 -0.00640 -0.00649 1.96464 A25 1.79870 0.00008 0.00000 0.00860 0.00862 1.80732 A26 1.77954 0.00009 0.00000 0.00647 0.00648 1.78601 A27 1.69503 0.00005 0.00000 0.00912 0.00913 1.70416 A28 2.06958 0.00002 0.00000 -0.00460 -0.00469 2.06489 A29 2.06356 -0.00007 0.00000 -0.00397 -0.00410 2.05946 A30 1.97116 -0.00009 0.00000 -0.00642 -0.00652 1.96464 D1 2.86325 -0.00002 0.00000 -0.00618 -0.00615 2.85709 D2 0.37146 0.00025 0.00000 0.02015 0.02011 0.39157 D3 -1.57684 0.00007 0.00000 0.00853 0.00853 -1.56832 D4 -0.68761 -0.00027 0.00000 -0.02998 -0.02993 -0.71754 D5 3.10379 -0.00001 0.00000 -0.00364 -0.00366 3.10012 D6 1.15549 -0.00019 0.00000 -0.01526 -0.01525 1.14024 D7 -0.37126 -0.00025 0.00000 -0.02030 -0.02027 -0.39153 D8 -2.86304 0.00002 0.00000 0.00604 0.00601 -2.85703 D9 1.57706 -0.00007 0.00000 -0.00870 -0.00869 1.56837 D10 -3.10359 0.00001 0.00000 0.00349 0.00351 -3.10008 D11 0.68781 0.00028 0.00000 0.02984 0.02979 0.71760 D12 -1.15527 0.00019 0.00000 0.01510 0.01508 -1.14019 D13 -0.94726 0.00012 0.00000 0.00368 0.00369 -0.94357 D14 -3.10171 0.00003 0.00000 0.00255 0.00256 -3.09915 D15 1.16846 0.00009 0.00000 0.00507 0.00509 1.17355 D16 1.16847 0.00009 0.00000 0.00507 0.00509 1.17356 D17 -0.98598 0.00000 0.00000 0.00395 0.00395 -0.98203 D18 -2.99899 0.00005 0.00000 0.00646 0.00649 -2.99250 D19 -3.10169 0.00003 0.00000 0.00254 0.00254 -3.09915 D20 1.02704 -0.00006 0.00000 0.00142 0.00140 1.02845 D21 -0.98597 0.00000 0.00000 0.00393 0.00394 -0.98203 D22 0.94675 -0.00012 0.00000 -0.00327 -0.00329 0.94346 D23 -1.16905 -0.00008 0.00000 -0.00460 -0.00463 -1.17367 D24 3.10114 -0.00003 0.00000 -0.00210 -0.00210 3.09905 D25 3.10117 -0.00003 0.00000 -0.00213 -0.00213 3.09904 D26 0.98537 0.00001 0.00000 -0.00346 -0.00346 0.98191 D27 -1.02762 0.00006 0.00000 -0.00095 -0.00094 -1.02856 D28 -1.16904 -0.00008 0.00000 -0.00461 -0.00463 -1.17367 D29 2.99834 -0.00005 0.00000 -0.00594 -0.00597 2.99238 D30 0.98535 0.00001 0.00000 -0.00343 -0.00344 0.98191 D31 1.57699 -0.00007 0.00000 -0.00864 -0.00864 1.56835 D32 -2.86304 0.00002 0.00000 0.00602 0.00599 -2.85705 D33 -0.37133 -0.00025 0.00000 -0.02025 -0.02021 -0.39154 D34 -1.15531 0.00019 0.00000 0.01513 0.01512 -1.14020 D35 0.68785 0.00027 0.00000 0.02979 0.02974 0.71759 D36 -3.10363 0.00001 0.00000 0.00352 0.00354 -3.10008 D37 -1.57676 0.00007 0.00000 0.00845 0.00845 -1.56831 D38 0.37152 0.00025 0.00000 0.02010 0.02006 0.39158 D39 2.86337 -0.00002 0.00000 -0.00629 -0.00627 2.85710 D40 1.15555 -0.00019 0.00000 -0.01532 -0.01531 1.14024 D41 3.10382 -0.00001 0.00000 -0.00367 -0.00369 3.10013 D42 -0.68751 -0.00028 0.00000 -0.03007 -0.03002 -0.71754 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.022195 0.001800 NO RMS Displacement 0.005736 0.001200 NO Predicted change in Energy=-6.725744D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429805 -0.002068 0.271726 2 1 0 1.814356 -0.002636 1.292275 3 6 0 0.956492 1.216987 -0.247292 4 1 0 0.826903 1.297572 -1.325074 5 6 0 0.953044 -1.219754 -0.247353 6 1 0 1.308348 -2.147265 0.201259 7 1 0 1.314444 2.143473 0.201334 8 1 0 0.823283 -1.299941 -1.325144 9 6 0 -1.429856 0.002025 -0.271715 10 1 0 -1.814398 0.002636 -1.292267 11 6 0 -0.956553 -1.217055 0.247258 12 1 0 -0.827013 -1.297703 1.325042 13 6 0 -0.953084 1.219682 0.247415 14 1 0 -1.308405 2.147223 -0.201120 15 1 0 -1.314488 -2.143515 -0.201433 16 1 0 -0.823268 1.299795 1.325205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090596 0.000000 3 C 1.406947 2.143286 0.000000 4 H 2.145303 3.084820 1.088532 0.000000 5 C 1.406948 2.143289 2.436744 2.741227 0.000000 6 H 2.149787 2.458819 3.412212 3.798471 1.089848 7 H 2.149793 2.458830 1.089848 1.811950 3.412217 8 H 2.145306 3.084819 2.741248 2.597516 1.088532 9 C 2.910843 3.601526 2.677945 2.807306 2.677975 10 H 3.601520 4.455080 3.200696 2.941837 3.200753 11 C 2.677965 3.200751 3.135105 3.460678 1.972615 12 H 2.807378 2.941955 3.460750 4.061281 2.376364 13 C 2.677952 3.200705 1.972618 2.376371 3.135119 14 H 3.512952 4.074771 2.448925 2.558265 4.056209 15 H 3.512950 4.074824 4.056159 4.205853 2.448907 16 H 2.807313 2.941848 2.376373 3.122026 3.460687 6 7 8 9 10 6 H 0.000000 7 H 4.290742 0.000000 8 H 1.811947 3.798483 0.000000 9 C 3.512963 3.512941 2.807395 0.000000 10 H 4.074829 4.074761 2.941963 1.090596 0.000000 11 C 2.448915 4.056191 2.376371 1.406949 2.143288 12 H 2.558204 4.205977 3.122014 2.145307 3.084820 13 C 4.056173 2.448917 3.460770 1.406946 2.143289 14 H 5.044991 2.653549 4.206004 2.149793 2.458838 15 H 2.653572 5.044975 2.558205 2.149788 2.458819 16 H 4.205860 2.558259 4.061294 2.145299 3.084821 11 12 13 14 15 11 C 0.000000 12 H 1.088532 0.000000 13 C 2.436740 2.741241 0.000000 14 H 3.412215 3.798476 1.089848 0.000000 15 H 1.089848 1.811948 3.412209 4.290742 0.000000 16 H 2.741216 2.597500 1.088531 1.811950 3.798461 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 1.431794 -0.000200 -0.261178 2 1 0 1.823853 -0.000277 -1.278866 3 6 0 0.952775 -1.218494 0.254381 4 1 0 0.815124 -1.298827 1.331182 5 6 0 0.953117 1.218250 0.254332 6 1 0 1.313159 2.145186 -0.191683 7 1 0 1.312580 -2.145556 -0.191563 8 1 0 0.815544 1.298689 1.331135 9 6 0 -1.431795 0.000180 0.261181 10 1 0 -1.823846 0.000214 1.278872 11 6 0 -0.952786 1.218498 -0.254334 12 1 0 -0.815184 1.298894 -1.331137 13 6 0 -0.953107 -1.218242 -0.254381 14 1 0 -1.313165 -2.145208 0.191558 15 1 0 -1.312576 2.145534 0.191676 16 1 0 -0.815479 -1.298606 -1.331182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155780 4.0607720 2.4562923 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 230.5406925878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.41D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ao2013\transitionstrucutres\tutorial\part_g_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000002 0.001254 0.000164 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) = -234.556981069 A.U. after 11 cycles NFock= 11 Conv=0.14D-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 0.000190231 0.000000340 0.000054274 2 1 -0.000059978 0.000000088 -0.000033288 3 6 -0.000193372 0.000157357 0.000019814 4 1 0.000031685 0.000029344 0.000018838 5 6 -0.000195498 -0.000156964 0.000019978 6 1 -0.000004409 0.000019696 -0.000028317 7 1 -0.000004606 -0.000020027 -0.000027911 8 1 0.000030691 -0.000028678 0.000018640 9 6 -0.000189586 -0.000000895 -0.000054148 10 1 0.000059615 0.000000226 0.000033518 11 6 0.000194280 -0.000158354 -0.000019914 12 1 -0.000031347 -0.000028507 -0.000018938 13 6 0.000194657 0.000157001 -0.000020069 14 1 0.000005115 -0.000019929 0.000027582 15 1 0.000004132 0.000019688 0.000028436 16 1 -0.000031609 0.000029615 -0.000018497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195498 RMS 0.000085740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170186 RMS 0.000043226 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 --- -0.03855 0.00490 0.00777 0.01001 0.01194 Eigenvalues --- 0.01537 0.02509 0.02617 0.03853 0.03974 Eigenvalues --- 0.04155 0.04305 0.05330 0.05407 0.05426 Eigenvalues --- 0.05600 0.05679 0.05843 0.06163 0.06821 Eigenvalues --- 0.06977 0.07271 0.08312 0.10875 0.11893 Eigenvalues --- 0.13748 0.14637 0.15257 0.37518 0.37939 Eigenvalues --- 0.37980 0.38166 0.38193 0.38297 0.38312 Eigenvalues --- 0.38523 0.38599 0.38671 0.38938 0.45582 Eigenvalues --- 0.49275 0.51428 Eigenvectors required to have negative eigenvalues: R6 R9 D41 D10 D5 1 0.56670 -0.56661 -0.11065 -0.11054 -0.11045 D36 D38 D2 D33 D7 1 -0.11043 -0.10724 -0.10721 -0.10716 -0.10711 RFO step: Lambda0=1.110694869D-12 Lambda=-4.01556066D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133674 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 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 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R3 2.65875 0.00017 0.00000 0.00104 0.00104 2.65978 R4 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R5 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R6 3.72771 -0.00010 0.00000 -0.00959 -0.00959 3.71812 R7 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R8 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R9 3.72770 -0.00010 0.00000 -0.00958 -0.00958 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 2.65874 0.00017 0.00000 0.00104 0.00104 2.65978 R13 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R14 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R15 2.05952 -0.00003 0.00000 0.00007 0.00007 2.05958 R16 2.05703 -0.00002 0.00000 0.00012 0.00012 2.05714 A1 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05312 A2 2.05361 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A3 2.09417 0.00003 0.00000 -0.00060 -0.00060 2.09356 A4 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A5 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A6 1.80733 -0.00001 0.00000 0.00143 0.00143 1.80876 A7 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A8 1.70416 0.00002 0.00000 0.00190 0.00190 1.70606 A9 1.78600 0.00000 0.00000 0.00102 0.00102 1.78703 A10 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A11 2.05946 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A12 1.80734 0.00000 0.00000 0.00142 0.00142 1.80876 A13 1.96464 -0.00002 0.00000 -0.00123 -0.00124 1.96340 A14 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A15 1.70416 0.00002 0.00000 0.00191 0.00191 1.70606 A16 2.05361 -0.00002 0.00000 -0.00049 -0.00049 2.05312 A17 2.05362 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A18 2.09416 0.00003 0.00000 -0.00059 -0.00060 2.09356 A19 1.80735 -0.00001 0.00000 0.00141 0.00141 1.80876 A20 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A21 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A22 2.05947 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A23 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A24 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A25 1.80732 0.00000 0.00000 0.00144 0.00144 1.80876 A26 1.78601 0.00000 0.00000 0.00102 0.00102 1.78703 A27 1.70416 0.00002 0.00000 0.00191 0.00191 1.70606 A28 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A29 2.05946 -0.00001 0.00000 -0.00059 -0.00059 2.05887 A30 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 D1 2.85709 0.00000 0.00000 -0.00148 -0.00147 2.85562 D2 0.39157 0.00002 0.00000 0.00324 0.00324 0.39481 D3 -1.56832 0.00002 0.00000 0.00147 0.00147 -1.56684 D4 -0.71754 -0.00002 0.00000 -0.00552 -0.00552 -0.72306 D5 3.10012 0.00000 0.00000 -0.00080 -0.00080 3.09932 D6 1.14024 0.00000 0.00000 -0.00257 -0.00257 1.13766 D7 -0.39153 -0.00002 0.00000 -0.00329 -0.00329 -0.39482 D8 -2.85703 0.00000 0.00000 0.00142 0.00142 -2.85561 D9 1.56837 -0.00002 0.00000 -0.00152 -0.00152 1.56684 D10 -3.10008 0.00000 0.00000 0.00076 0.00076 -3.09932 D11 0.71760 0.00002 0.00000 0.00546 0.00546 0.72306 D12 -1.14019 0.00000 0.00000 0.00253 0.00252 -1.13766 D13 -0.94357 0.00003 0.00000 0.00072 0.00072 -0.94285 D14 -3.09915 0.00001 0.00000 0.00075 0.00075 -3.09840 D15 1.17355 0.00002 0.00000 0.00122 0.00122 1.17478 D16 1.17356 0.00002 0.00000 0.00122 0.00122 1.17478 D17 -0.98203 0.00001 0.00000 0.00125 0.00125 -0.98077 D18 -2.99250 0.00002 0.00000 0.00172 0.00172 -2.99078 D19 -3.09915 0.00001 0.00000 0.00075 0.00075 -3.09840 D20 1.02845 -0.00001 0.00000 0.00078 0.00078 1.02923 D21 -0.98203 0.00001 0.00000 0.00125 0.00125 -0.98078 D22 0.94346 -0.00003 0.00000 -0.00062 -0.00062 0.94285 D23 -1.17367 -0.00002 0.00000 -0.00111 -0.00111 -1.17478 D24 3.09905 -0.00001 0.00000 -0.00065 -0.00065 3.09840 D25 3.09904 -0.00001 0.00000 -0.00064 -0.00064 3.09840 D26 0.98191 -0.00001 0.00000 -0.00113 -0.00113 0.98078 D27 -1.02856 0.00001 0.00000 -0.00067 -0.00067 -1.02923 D28 -1.17367 -0.00002 0.00000 -0.00111 -0.00111 -1.17478 D29 2.99238 -0.00002 0.00000 -0.00159 -0.00160 2.99078 D30 0.98191 -0.00001 0.00000 -0.00113 -0.00113 0.98078 D31 1.56835 -0.00002 0.00000 -0.00151 -0.00151 1.56684 D32 -2.85705 0.00000 0.00000 0.00143 0.00143 -2.85562 D33 -0.39154 -0.00002 0.00000 -0.00327 -0.00327 -0.39481 D34 -1.14020 0.00000 0.00000 0.00253 0.00253 -1.13766 D35 0.71759 0.00002 0.00000 0.00547 0.00547 0.72306 D36 -3.10008 0.00000 0.00000 0.00077 0.00077 -3.09932 D37 -1.56831 0.00002 0.00000 0.00147 0.00147 -1.56684 D38 0.39158 0.00002 0.00000 0.00323 0.00323 0.39482 D39 2.85710 0.00000 0.00000 -0.00149 -0.00149 2.85561 D40 1.14024 0.00000 0.00000 -0.00257 -0.00257 1.13766 D41 3.10013 0.00000 0.00000 -0.00081 -0.00081 3.09932 D42 -0.71754 -0.00002 0.00000 -0.00553 -0.00553 -0.72306 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004738 0.001800 NO RMS Displacement 0.001337 0.001200 NO Predicted change in Energy=-2.007748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429315 -0.002077 0.271214 2 1 0 1.813263 -0.002667 1.291929 3 6 0 0.954002 1.217257 -0.246806 4 1 0 0.826312 1.298748 -1.324808 5 6 0 0.950537 -1.220010 -0.246915 6 1 0 1.307055 -2.147168 0.201547 7 1 0 1.313150 2.143359 0.201740 8 1 0 0.822621 -1.301038 -1.324924 9 6 0 -1.429363 0.002009 -0.271200 10 1 0 -1.813311 0.002598 -1.291915 11 6 0 -0.954051 -1.217326 0.246821 12 1 0 -0.826361 -1.298815 1.324822 13 6 0 -0.950586 1.219941 0.246929 14 1 0 -1.307104 2.147099 -0.201533 15 1 0 -1.313199 -2.143427 -0.201725 16 1 0 -0.822669 1.300970 1.324938 --------------------------------------------------------------------- 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 2.145471 3.084650 1.088592 0.000000 5 C 1.407496 2.143422 2.437270 2.742522 0.000000 6 H 2.149701 2.458467 3.412481 3.799369 1.089883 7 H 2.149701 2.458465 1.089883 1.811278 3.412481 8 H 2.145469 3.084649 2.742519 2.599789 1.088592 9 C 2.909685 3.599725 2.675417 2.807079 2.675415 10 H 3.599725 4.452900 3.197760 2.940867 3.197758 11 C 2.675417 3.197760 3.132336 3.459817 1.967546 12 H 2.807079 2.940867 3.459816 4.061921 2.373591 13 C 2.675415 3.197758 1.967546 2.373591 3.132333 14 H 3.511472 4.072912 2.445252 2.555956 4.054187 15 H 3.511471 4.072913 4.054187 4.205638 2.445249 16 H 2.807080 2.940867 2.373594 3.120945 3.459815 6 7 8 9 10 6 H 0.000000 7 H 4.290531 0.000000 8 H 1.811278 3.799368 0.000000 9 C 3.511472 3.511471 2.807080 0.000000 10 H 4.072912 4.072913 2.940867 1.090539 0.000000 11 C 2.445252 4.054187 2.373595 1.407495 2.143420 12 H 2.555957 4.205637 3.120946 2.145470 3.084649 13 C 4.054186 2.445249 3.459815 1.407496 2.143422 14 H 5.043514 2.651108 4.205638 2.149701 2.458468 15 H 2.651108 5.043513 2.555958 2.149702 2.458466 16 H 4.205638 2.555957 4.061921 2.145469 3.084649 11 12 13 14 15 11 C 0.000000 12 H 1.088592 0.000000 13 C 2.437269 2.742521 0.000000 14 H 3.412480 3.799369 1.089883 0.000000 15 H 1.089883 1.811278 3.412481 4.290531 0.000000 16 H 2.742519 2.599788 1.088592 1.811278 3.799367 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 0.000022 -0.260182 2 1 0 1.823193 0.000027 -1.277907 3 6 0 0.950383 -1.218620 0.254200 4 1 0 0.814274 -1.299883 1.331188 5 6 0 0.950344 1.218649 0.254200 6 1 0 1.311612 2.145285 -0.191531 7 1 0 1.311676 -2.145246 -0.191533 8 1 0 0.814237 1.299906 1.331189 9 6 0 -1.431388 -0.000022 0.260182 10 1 0 -1.823193 -0.000026 1.277907 11 6 0 -0.950383 1.218620 -0.254200 12 1 0 -0.814274 1.299882 -1.331189 13 6 0 -0.950344 -1.218649 -0.254200 14 1 0 -1.311612 -2.145285 0.191531 15 1 0 -1.311675 2.145246 0.191532 16 1 0 -0.814237 -1.299905 -1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147761 4.0709071 2.4592538 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 230.6276569399 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\ao2013\transitionstrucutres\tutorial\part_g_chair.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000234 -0.000075 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 7 cycles NFock= 7 Conv=0.68D-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 0.000016262 -0.000000346 0.000034652 2 1 -0.000005153 -0.000000075 -0.000007478 3 6 -0.000002141 0.000025418 -0.000014027 4 1 0.000004430 -0.000000429 0.000007363 5 6 -0.000001183 -0.000024664 -0.000014334 6 1 -0.000002400 0.000005970 0.000001100 7 1 -0.000002179 -0.000006066 0.000000963 8 1 0.000004078 0.000000279 0.000007572 9 6 -0.000016188 0.000000266 -0.000034727 10 1 0.000005161 0.000000115 0.000007534 11 6 0.000002102 -0.000025330 0.000014147 12 1 -0.000004399 0.000000414 -0.000007422 13 6 0.000001101 0.000024643 0.000014273 14 1 0.000002431 -0.000005984 -0.000001087 15 1 0.000002160 0.000006052 -0.000001007 16 1 -0.000004083 -0.000000263 -0.000007524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034727 RMS 0.000011978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022587 RMS 0.000005466 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 --- -0.03855 0.00490 0.00787 0.01006 0.01194 Eigenvalues --- 0.01537 0.02508 0.02617 0.03853 0.03974 Eigenvalues --- 0.04154 0.04305 0.05330 0.05407 0.05424 Eigenvalues --- 0.05599 0.05679 0.05843 0.06159 0.06820 Eigenvalues --- 0.06977 0.07271 0.08304 0.10873 0.11888 Eigenvalues --- 0.13745 0.14635 0.15255 0.37517 0.37939 Eigenvalues --- 0.37965 0.38166 0.38193 0.38296 0.38312 Eigenvalues --- 0.38513 0.38599 0.38671 0.38938 0.45582 Eigenvalues --- 0.49275 0.51441 Eigenvectors required to have negative eigenvalues: R6 R9 D41 D10 D5 1 -0.56677 0.56667 0.11053 0.11041 0.11033 D36 D38 D2 D33 D7 1 0.11030 0.10709 0.10705 0.10701 0.10696 RFO step: Lambda0=3.087807787D-16 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002488 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 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R5 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R6 3.71812 0.00001 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 0.00001 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 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R14 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 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 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A3 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A4 2.05887 0.00000 0.00000 0.00000 0.00000 2.05888 A5 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06390 A6 1.80876 0.00000 0.00000 -0.00001 -0.00001 1.80874 A7 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A8 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A9 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 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 2.05312 0.00000 0.00000 0.00001 0.00001 2.05314 A17 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A18 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A19 1.80876 0.00000 0.00000 -0.00001 -0.00001 1.80874 A20 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A21 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A22 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A23 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 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 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D2 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D3 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D4 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D5 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D6 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D7 -0.39482 0.00000 0.00000 0.00006 0.00006 -0.39476 D8 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D9 1.56684 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 -0.94285 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 -0.00001 -0.00001 1.17476 D16 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D17 -0.98077 0.00000 0.00000 0.00001 0.00001 -0.98077 D18 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D19 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D20 1.02923 0.00000 0.00000 0.00003 0.00003 1.02926 D21 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D22 0.94285 0.00000 0.00000 0.00002 0.00002 0.94286 D23 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D24 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D25 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D26 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D27 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02926 D28 -1.17478 0.00000 0.00000 0.00001 0.00001 -1.17476 D29 2.99078 0.00000 0.00000 0.00001 0.00001 2.99079 D30 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D31 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D32 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D33 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D34 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D35 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D36 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D37 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D38 0.39482 0.00000 0.00000 -0.00006 -0.00006 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 0.000075 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.425043D-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(1,5) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,7) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,13) 1.9675 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,11) 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(9,13) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0899 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.6355 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.9524 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9646 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.2538 -DE/DX = 0.0 ! ! A6 A(1,3,13) 103.6341 -DE/DX = 0.0 ! ! A7 A(4,3,7) 112.4945 -DE/DX = 0.0 ! ! A8 A(4,3,13) 97.75 -DE/DX = 0.0 ! ! A9 A(7,3,13) 102.3891 -DE/DX = 0.0 ! ! A10 A(1,5,6) 118.2537 -DE/DX = 0.0 ! ! A11 A(1,5,8) 117.9644 -DE/DX = 0.0 ! ! A12 A(1,5,11) 103.6341 -DE/DX = 0.0 ! ! A13 A(6,5,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(6,5,11) 102.3893 -DE/DX = 0.0 ! ! A15 A(8,5,11) 97.7503 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A17 A(10,9,13) 117.6355 -DE/DX = 0.0 ! ! A18 A(11,9,13) 119.9524 -DE/DX = 0.0 ! ! A19 A(5,11,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(5,11,12) 97.75 -DE/DX = 0.0 ! ! A21 A(5,11,15) 102.3891 -DE/DX = 0.0 ! ! A22 A(9,11,12) 117.9646 -DE/DX = 0.0 ! ! A23 A(9,11,15) 118.2538 -DE/DX = 0.0 ! ! A24 A(12,11,15) 112.4945 -DE/DX = 0.0 ! ! A25 A(3,13,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(3,13,14) 102.3894 -DE/DX = 0.0 ! ! A27 A(3,13,16) 97.7502 -DE/DX = 0.0 ! ! A28 A(9,13,14) 118.2537 -DE/DX = 0.0 ! ! A29 A(9,13,16) 117.9644 -DE/DX = 0.0 ! ! A30 A(14,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 163.6148 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 22.6209 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) -89.7736 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) -41.4283 -DE/DX = 0.0 ! ! D5 D(5,1,3,7) 177.5778 -DE/DX = 0.0 ! ! D6 D(5,1,3,13) 65.1833 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -22.6212 -DE/DX = 0.0 ! ! D8 D(2,1,5,8) -163.6147 -DE/DX = 0.0 ! ! D9 D(2,1,5,11) 89.7735 -DE/DX = 0.0 ! ! D10 D(3,1,5,6) -177.5781 -DE/DX = 0.0 ! ! D11 D(3,1,5,8) 41.4285 -DE/DX = 0.0 ! ! D12 D(3,1,5,11) -65.1834 -DE/DX = 0.0 ! ! D13 D(1,3,13,9) -54.0211 -DE/DX = 0.0 ! ! D14 D(1,3,13,14) -177.5253 -DE/DX = 0.0 ! ! D15 D(1,3,13,16) 67.3098 -DE/DX = 0.0 ! ! D16 D(4,3,13,9) 67.31 -DE/DX = 0.0 ! ! D17 D(4,3,13,14) -56.1943 -DE/DX = 0.0 ! ! D18 D(4,3,13,16) -171.3591 -DE/DX = 0.0 ! ! D19 D(7,3,13,9) -177.5253 -DE/DX = 0.0 ! ! D20 D(7,3,13,14) 58.9705 -DE/DX = 0.0 ! ! D21 D(7,3,13,16) -56.1944 -DE/DX = 0.0 ! ! D22 D(1,5,11,9) 54.0211 -DE/DX = 0.0 ! ! D23 D(1,5,11,12) -67.31 -DE/DX = 0.0 ! ! D24 D(1,5,11,15) 177.5253 -DE/DX = 0.0 ! ! D25 D(6,5,11,9) 177.5253 -DE/DX = 0.0 ! ! D26 D(6,5,11,12) 56.1943 -DE/DX = 0.0 ! ! D27 D(6,5,11,15) -58.9705 -DE/DX = 0.0 ! ! D28 D(8,5,11,9) -67.3098 -DE/DX = 0.0 ! ! D29 D(8,5,11,12) 171.3591 -DE/DX = 0.0 ! ! D30 D(8,5,11,15) 56.1944 -DE/DX = 0.0 ! ! D31 D(10,9,11,5) 89.7736 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -163.6149 -DE/DX = 0.0 ! ! D33 D(10,9,11,15) -22.6209 -DE/DX = 0.0 ! ! D34 D(13,9,11,5) -65.1833 -DE/DX = 0.0 ! ! D35 D(13,9,11,12) 41.4283 -DE/DX = 0.0 ! ! D36 D(13,9,11,15) -177.5778 -DE/DX = 0.0 ! ! D37 D(10,9,13,3) -89.7735 -DE/DX = 0.0 ! ! D38 D(10,9,13,14) 22.6213 -DE/DX = 0.0 ! ! D39 D(10,9,13,16) 163.6147 -DE/DX = 0.0 ! ! D40 D(11,9,13,3) 65.1834 -DE/DX = 0.0 ! ! D41 D(11,9,13,14) 177.5781 -DE/DX = 0.0 ! ! D42 D(11,9,13,16) -41.4285 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.429315 -0.002077 0.271214 2 1 0 1.813263 -0.002667 1.291929 3 6 0 0.954002 1.217257 -0.246806 4 1 0 0.826312 1.298748 -1.324808 5 6 0 0.950537 -1.220010 -0.246915 6 1 0 1.307055 -2.147168 0.201547 7 1 0 1.313150 2.143359 0.201740 8 1 0 0.822621 -1.301038 -1.324924 9 6 0 -1.429363 0.002009 -0.271200 10 1 0 -1.813311 0.002598 -1.291915 11 6 0 -0.954051 -1.217326 0.246821 12 1 0 -0.826361 -1.298815 1.324822 13 6 0 -0.950586 1.219941 0.246929 14 1 0 -1.307104 2.147099 -0.201533 15 1 0 -1.313199 -2.143427 -0.201725 16 1 0 -0.822669 1.300970 1.324938 --------------------------------------------------------------------- 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 2.145471 3.084650 1.088592 0.000000 5 C 1.407496 2.143422 2.437270 2.742522 0.000000 6 H 2.149701 2.458467 3.412481 3.799369 1.089883 7 H 2.149701 2.458465 1.089883 1.811278 3.412481 8 H 2.145469 3.084649 2.742519 2.599789 1.088592 9 C 2.909685 3.599725 2.675417 2.807079 2.675415 10 H 3.599725 4.452900 3.197760 2.940867 3.197758 11 C 2.675417 3.197760 3.132336 3.459817 1.967546 12 H 2.807079 2.940867 3.459816 4.061921 2.373591 13 C 2.675415 3.197758 1.967546 2.373591 3.132333 14 H 3.511472 4.072912 2.445252 2.555956 4.054187 15 H 3.511471 4.072913 4.054187 4.205638 2.445249 16 H 2.807080 2.940867 2.373594 3.120945 3.459815 6 7 8 9 10 6 H 0.000000 7 H 4.290531 0.000000 8 H 1.811278 3.799368 0.000000 9 C 3.511472 3.511471 2.807080 0.000000 10 H 4.072912 4.072913 2.940867 1.090539 0.000000 11 C 2.445252 4.054187 2.373595 1.407495 2.143420 12 H 2.555957 4.205637 3.120946 2.145470 3.084649 13 C 4.054186 2.445249 3.459815 1.407496 2.143422 14 H 5.043514 2.651108 4.205638 2.149701 2.458468 15 H 2.651108 5.043513 2.555958 2.149702 2.458466 16 H 4.205638 2.555957 4.061921 2.145469 3.084649 11 12 13 14 15 11 C 0.000000 12 H 1.088592 0.000000 13 C 2.437269 2.742521 0.000000 14 H 3.412480 3.799369 1.089883 0.000000 15 H 1.089883 1.811278 3.412481 4.290531 0.000000 16 H 2.742519 2.599788 1.088592 1.811278 3.799367 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 0.000022 -0.260182 2 1 0 1.823193 0.000027 -1.277907 3 6 0 0.950383 -1.218620 0.254200 4 1 0 0.814274 -1.299883 1.331188 5 6 0 0.950344 1.218649 0.254200 6 1 0 1.311612 2.145285 -0.191531 7 1 0 1.311676 -2.145246 -0.191533 8 1 0 0.814237 1.299906 1.331189 9 6 0 -1.431388 -0.000022 0.260182 10 1 0 -1.823193 -0.000026 1.277907 11 6 0 -0.950383 1.218620 -0.254200 12 1 0 -0.814274 1.299882 -1.331189 13 6 0 -0.950344 -1.218649 -0.254200 14 1 0 -1.311612 -2.145285 0.191531 15 1 0 -1.311675 2.145246 0.191532 16 1 0 -0.814237 -1.299905 -1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147761 4.0709071 2.4592538 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831592 0.377856 0.552866 -0.033089 0.552866 -0.028095 2 H 0.377856 0.616932 -0.053272 0.005619 -0.053272 -0.007270 3 C 0.552866 -0.053272 5.092113 0.375396 -0.047609 0.005478 4 H -0.033089 0.005619 0.375396 0.575623 -0.008052 -0.000122 5 C 0.552866 -0.053272 -0.047609 -0.008052 5.092114 0.359563 6 H -0.028095 -0.007270 0.005478 -0.000122 0.359563 0.577363 7 H -0.028095 -0.007270 0.359563 -0.041723 0.005478 -0.000204 8 H -0.033089 0.005619 -0.008052 0.004809 0.375396 -0.041723 9 C -0.055274 -0.000547 -0.040062 -0.007663 -0.040063 0.002172 10 H -0.000547 0.000027 -0.001121 0.001524 -0.001121 -0.000048 11 C -0.040062 -0.001121 -0.021657 -0.000150 0.148781 -0.009392 12 H -0.007663 0.001524 -0.000150 0.000066 -0.023416 -0.002091 13 C -0.040063 -0.001121 0.148781 -0.023416 -0.021657 0.000565 14 H 0.002172 -0.000048 -0.009392 -0.002091 0.000565 -0.000002 15 H 0.002172 -0.000048 0.000565 -0.000044 -0.009392 -0.000788 16 H -0.007663 0.001524 -0.023416 0.002412 -0.000150 -0.000044 7 8 9 10 11 12 1 C -0.028095 -0.033089 -0.055274 -0.000547 -0.040062 -0.007663 2 H -0.007270 0.005619 -0.000547 0.000027 -0.001121 0.001524 3 C 0.359563 -0.008052 -0.040062 -0.001121 -0.021657 -0.000150 4 H -0.041723 0.004809 -0.007663 0.001524 -0.000150 0.000066 5 C 0.005478 0.375396 -0.040063 -0.001121 0.148781 -0.023416 6 H -0.000204 -0.041723 0.002172 -0.000048 -0.009392 -0.002091 7 H 0.577363 -0.000122 0.002172 -0.000048 0.000565 -0.000044 8 H -0.000122 0.575624 -0.007663 0.001524 -0.023416 0.002412 9 C 0.002172 -0.007663 4.831591 0.377856 0.552866 -0.033089 10 H -0.000048 0.001524 0.377856 0.616932 -0.053272 0.005619 11 C 0.000565 -0.023416 0.552866 -0.053272 5.092113 0.375396 12 H -0.000044 0.002412 -0.033089 0.005619 0.375396 0.575623 13 C -0.009392 -0.000150 0.552866 -0.053272 -0.047609 -0.008052 14 H -0.000788 -0.000044 -0.028095 -0.007270 0.005478 -0.000122 15 H -0.000002 -0.002091 -0.028095 -0.007270 0.359563 -0.041723 16 H -0.002091 0.000066 -0.033089 0.005619 -0.008052 0.004809 13 14 15 16 1 C -0.040063 0.002172 0.002172 -0.007663 2 H -0.001121 -0.000048 -0.000048 0.001524 3 C 0.148781 -0.009392 0.000565 -0.023416 4 H -0.023416 -0.002091 -0.000044 0.002412 5 C -0.021657 0.000565 -0.009392 -0.000150 6 H 0.000565 -0.000002 -0.000788 -0.000044 7 H -0.009392 -0.000788 -0.000002 -0.002091 8 H -0.000150 -0.000044 -0.002091 0.000066 9 C 0.552866 -0.028095 -0.028095 -0.033089 10 H -0.053272 -0.007270 -0.007270 0.005619 11 C -0.047609 0.005478 0.359563 -0.008052 12 H -0.008052 -0.000122 -0.041723 0.004809 13 C 5.092114 0.359563 0.005478 0.375396 14 H 0.359563 0.577363 -0.000204 -0.041723 15 H 0.005478 -0.000204 0.577363 -0.000122 16 H 0.375396 -0.041723 -0.000122 0.575624 Mulliken charges: 1 1 C -0.045885 2 H 0.114868 3 C -0.330029 4 H 0.150901 5 C -0.330029 6 H 0.144637 7 H 0.144637 8 H 0.150900 9 C -0.045884 10 H 0.114868 11 C -0.330029 12 H 0.150901 13 C -0.330030 14 H 0.144637 15 H 0.144637 16 H 0.150900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068983 3 C -0.034491 5 C -0.034492 9 C 0.068984 11 C -0.034491 13 C -0.034492 Electronic spatial extent (au): = 571.0628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= -0.0001 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= -0.0001 XZ= -1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0147 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= -0.0007 XXXZ= -10.2055 YYYX= -0.0001 YYYZ= -0.0002 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306276569399D+02 E-N=-1.003390461349D+03 KE= 2.321956829873D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RB3LYP|6-31G(d)|C6H10|AO2013|24-Nov -2015|0||# opt=(calcfc,ts) freq rb3lyp/6-31g(d) geom=connectivity||Tit le Card Required||0,1|C,1.4293145454,-0.002077031,0.2712143773|H,1.813 2630537,-0.0026671474,1.2919287723|C,0.9540020138,1.2172573045,-0.2468 063253|H,0.826311983,1.2987475986,-1.3248078549|C,0.9505371611,-1.2200 098247,-0.2469145409|H,1.3070554403,-2.1471677695,0.201547162|H,1.3131 501055,2.1433588628,0.2017399335|H,0.8226206845,-1.3010384953,-1.32492 43179|C,-1.4293631489,0.0020086711,-0.2712002124|H,-1.8133113987,0.002 5984275,-1.2919147415|C,-0.954050718,-1.2173255403,0.2468206989|H,-0.8 263608159,-1.2988152354,1.3248223891|C,-0.9505857666,1.219941385,0.246 9287554|H,-1.3071042872,2.1470993784,-0.2015327281|H,-1.3131986486,-2. 1434274143,-0.2017248422|H,-0.8226692035,1.3009698298,1.3249384745||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=6.847e-009|RMSF=1 .198e-005|Dipole=-0.0000017,-0.0000002,-0.0000003|Quadrupole=-3.21511, 1.9222732,1.2928368,0.0072447,1.2073867,-0.0016878|PG=C01 [X(C6H10)]|| @ GOD DOES NOT PLAY WITH DICE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 1 minutes 49.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 24 20:43:34 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=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\ao2013\transitionstrucutres\tutorial\part_g_chair.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4293145454,-0.002077031,0.2712143773 H,0,1.8132630537,-0.0026671474,1.2919287723 C,0,0.9540020138,1.2172573045,-0.2468063253 H,0,0.826311983,1.2987475986,-1.3248078549 C,0,0.9505371611,-1.2200098247,-0.2469145409 H,0,1.3070554403,-2.1471677695,0.201547162 H,0,1.3131501055,2.1433588628,0.2017399335 H,0,0.8226206845,-1.3010384953,-1.3249243179 C,0,-1.4293631489,0.0020086711,-0.2712002124 H,0,-1.8133113987,0.0025984275,-1.2919147415 C,0,-0.954050718,-1.2173255403,0.2468206989 H,0,-0.8263608159,-1.2988152354,1.3248223891 C,0,-0.9505857666,1.219941385,0.2469287554 H,0,-1.3071042872,2.1470993784,-0.2015327281 H,0,-1.3131986486,-2.1434274143,-0.2017248422 H,0,-0.8226692035,1.3009698298,1.3249384745 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(1,5) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.0899 calculate D2E/DX2 analytically ! ! R6 R(3,13) 1.9675 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(5,11) 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(9,13) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0886 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0899 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6354 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.6355 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 119.9524 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 117.9646 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.2538 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 103.6341 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 112.4945 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 97.75 calculate D2E/DX2 analytically ! ! A9 A(7,3,13) 102.3891 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 118.2537 calculate D2E/DX2 analytically ! ! A11 A(1,5,8) 117.9644 calculate D2E/DX2 analytically ! ! A12 A(1,5,11) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(6,5,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(6,5,11) 102.3893 calculate D2E/DX2 analytically ! ! A15 A(8,5,11) 97.7503 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6354 calculate D2E/DX2 analytically ! ! A17 A(10,9,13) 117.6355 calculate D2E/DX2 analytically ! ! A18 A(11,9,13) 119.9524 calculate D2E/DX2 analytically ! ! A19 A(5,11,9) 103.6341 calculate D2E/DX2 analytically ! ! A20 A(5,11,12) 97.75 calculate D2E/DX2 analytically ! ! A21 A(5,11,15) 102.3891 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 117.9646 calculate D2E/DX2 analytically ! ! A23 A(9,11,15) 118.2538 calculate D2E/DX2 analytically ! ! A24 A(12,11,15) 112.4945 calculate D2E/DX2 analytically ! ! A25 A(3,13,9) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(3,13,14) 102.3894 calculate D2E/DX2 analytically ! ! A27 A(3,13,16) 97.7502 calculate D2E/DX2 analytically ! ! A28 A(9,13,14) 118.2537 calculate D2E/DX2 analytically ! ! A29 A(9,13,16) 117.9644 calculate D2E/DX2 analytically ! ! A30 A(14,13,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 163.6148 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 22.6209 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) -89.7736 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,4) -41.4283 calculate D2E/DX2 analytically ! ! D5 D(5,1,3,7) 177.5778 calculate D2E/DX2 analytically ! ! D6 D(5,1,3,13) 65.1833 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -22.6212 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,8) -163.6147 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,11) 89.7735 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,6) -177.5781 calculate D2E/DX2 analytically ! ! D11 D(3,1,5,8) 41.4285 calculate D2E/DX2 analytically ! ! D12 D(3,1,5,11) -65.1834 calculate D2E/DX2 analytically ! ! D13 D(1,3,13,9) -54.0211 calculate D2E/DX2 analytically ! ! D14 D(1,3,13,14) -177.5253 calculate D2E/DX2 analytically ! ! D15 D(1,3,13,16) 67.3098 calculate D2E/DX2 analytically ! ! D16 D(4,3,13,9) 67.31 calculate D2E/DX2 analytically ! ! D17 D(4,3,13,14) -56.1943 calculate D2E/DX2 analytically ! ! D18 D(4,3,13,16) -171.3591 calculate D2E/DX2 analytically ! ! D19 D(7,3,13,9) -177.5253 calculate D2E/DX2 analytically ! ! D20 D(7,3,13,14) 58.9705 calculate D2E/DX2 analytically ! ! D21 D(7,3,13,16) -56.1944 calculate D2E/DX2 analytically ! ! D22 D(1,5,11,9) 54.0211 calculate D2E/DX2 analytically ! ! D23 D(1,5,11,12) -67.31 calculate D2E/DX2 analytically ! ! D24 D(1,5,11,15) 177.5253 calculate D2E/DX2 analytically ! ! D25 D(6,5,11,9) 177.5253 calculate D2E/DX2 analytically ! ! D26 D(6,5,11,12) 56.1943 calculate D2E/DX2 analytically ! ! D27 D(6,5,11,15) -58.9705 calculate D2E/DX2 analytically ! ! D28 D(8,5,11,9) -67.3098 calculate D2E/DX2 analytically ! ! D29 D(8,5,11,12) 171.3591 calculate D2E/DX2 analytically ! ! D30 D(8,5,11,15) 56.1944 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,5) 89.7736 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -163.6149 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,15) -22.6209 calculate D2E/DX2 analytically ! ! D34 D(13,9,11,5) -65.1833 calculate D2E/DX2 analytically ! ! D35 D(13,9,11,12) 41.4283 calculate D2E/DX2 analytically ! ! D36 D(13,9,11,15) -177.5778 calculate D2E/DX2 analytically ! ! D37 D(10,9,13,3) -89.7735 calculate D2E/DX2 analytically ! ! D38 D(10,9,13,14) 22.6213 calculate D2E/DX2 analytically ! ! D39 D(10,9,13,16) 163.6147 calculate D2E/DX2 analytically ! ! D40 D(11,9,13,3) 65.1834 calculate D2E/DX2 analytically ! ! D41 D(11,9,13,14) 177.5781 calculate D2E/DX2 analytically ! ! D42 D(11,9,13,16) -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 1.429315 -0.002077 0.271214 2 1 0 1.813263 -0.002667 1.291929 3 6 0 0.954002 1.217257 -0.246806 4 1 0 0.826312 1.298748 -1.324808 5 6 0 0.950537 -1.220010 -0.246915 6 1 0 1.307055 -2.147168 0.201547 7 1 0 1.313150 2.143359 0.201740 8 1 0 0.822621 -1.301038 -1.324924 9 6 0 -1.429363 0.002009 -0.271200 10 1 0 -1.813311 0.002598 -1.291915 11 6 0 -0.954051 -1.217326 0.246821 12 1 0 -0.826361 -1.298815 1.324822 13 6 0 -0.950586 1.219941 0.246929 14 1 0 -1.307104 2.147099 -0.201533 15 1 0 -1.313199 -2.143427 -0.201725 16 1 0 -0.822669 1.300970 1.324938 --------------------------------------------------------------------- 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 2.145471 3.084650 1.088592 0.000000 5 C 1.407496 2.143422 2.437270 2.742522 0.000000 6 H 2.149701 2.458467 3.412481 3.799369 1.089883 7 H 2.149701 2.458465 1.089883 1.811278 3.412481 8 H 2.145469 3.084649 2.742519 2.599789 1.088592 9 C 2.909685 3.599725 2.675417 2.807079 2.675415 10 H 3.599725 4.452900 3.197760 2.940867 3.197758 11 C 2.675417 3.197760 3.132336 3.459817 1.967546 12 H 2.807079 2.940867 3.459816 4.061921 2.373591 13 C 2.675415 3.197758 1.967546 2.373591 3.132333 14 H 3.511472 4.072912 2.445252 2.555956 4.054187 15 H 3.511471 4.072913 4.054187 4.205638 2.445249 16 H 2.807080 2.940867 2.373594 3.120945 3.459815 6 7 8 9 10 6 H 0.000000 7 H 4.290531 0.000000 8 H 1.811278 3.799368 0.000000 9 C 3.511472 3.511471 2.807080 0.000000 10 H 4.072912 4.072913 2.940867 1.090539 0.000000 11 C 2.445252 4.054187 2.373595 1.407495 2.143420 12 H 2.555957 4.205637 3.120946 2.145470 3.084649 13 C 4.054186 2.445249 3.459815 1.407496 2.143422 14 H 5.043514 2.651108 4.205638 2.149701 2.458468 15 H 2.651108 5.043513 2.555958 2.149702 2.458466 16 H 4.205638 2.555957 4.061921 2.145469 3.084649 11 12 13 14 15 11 C 0.000000 12 H 1.088592 0.000000 13 C 2.437269 2.742521 0.000000 14 H 3.412480 3.799369 1.089883 0.000000 15 H 1.089883 1.811278 3.412481 4.290531 0.000000 16 H 2.742519 2.599788 1.088592 1.811278 3.799367 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 0.000022 -0.260182 2 1 0 1.823193 0.000027 -1.277907 3 6 0 0.950383 -1.218620 0.254200 4 1 0 0.814274 -1.299883 1.331188 5 6 0 0.950344 1.218649 0.254200 6 1 0 1.311612 2.145285 -0.191531 7 1 0 1.311676 -2.145246 -0.191533 8 1 0 0.814237 1.299906 1.331189 9 6 0 -1.431388 -0.000022 0.260182 10 1 0 -1.823193 -0.000026 1.277907 11 6 0 -0.950383 1.218620 -0.254200 12 1 0 -0.814274 1.299882 -1.331189 13 6 0 -0.950344 -1.218649 -0.254200 14 1 0 -1.311612 -2.145285 0.191531 15 1 0 -1.311675 2.145246 0.191532 16 1 0 -0.814237 -1.299905 -1.331189 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147761 4.0709071 2.4592538 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 230.6276569399 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\ao2013\transitionstrucutres\tutorial\part_g_chair.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=0.80D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 22 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= 1.55D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 265 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04006 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831590 0.377856 0.552866 -0.033089 0.552866 -0.028095 2 H 0.377856 0.616932 -0.053272 0.005619 -0.053272 -0.007270 3 C 0.552866 -0.053272 5.092113 0.375396 -0.047609 0.005478 4 H -0.033089 0.005619 0.375396 0.575623 -0.008052 -0.000122 5 C 0.552866 -0.053272 -0.047609 -0.008052 5.092114 0.359563 6 H -0.028095 -0.007270 0.005478 -0.000122 0.359563 0.577363 7 H -0.028095 -0.007270 0.359563 -0.041723 0.005478 -0.000204 8 H -0.033089 0.005619 -0.008052 0.004809 0.375396 -0.041723 9 C -0.055274 -0.000547 -0.040062 -0.007663 -0.040063 0.002172 10 H -0.000547 0.000027 -0.001121 0.001524 -0.001121 -0.000048 11 C -0.040062 -0.001121 -0.021657 -0.000150 0.148781 -0.009392 12 H -0.007663 0.001524 -0.000150 0.000066 -0.023416 -0.002091 13 C -0.040063 -0.001121 0.148781 -0.023416 -0.021657 0.000565 14 H 0.002172 -0.000048 -0.009392 -0.002091 0.000565 -0.000002 15 H 0.002172 -0.000048 0.000565 -0.000044 -0.009392 -0.000788 16 H -0.007663 0.001524 -0.023416 0.002412 -0.000150 -0.000044 7 8 9 10 11 12 1 C -0.028095 -0.033089 -0.055274 -0.000547 -0.040062 -0.007663 2 H -0.007270 0.005619 -0.000547 0.000027 -0.001121 0.001524 3 C 0.359563 -0.008052 -0.040062 -0.001121 -0.021657 -0.000150 4 H -0.041723 0.004809 -0.007663 0.001524 -0.000150 0.000066 5 C 0.005478 0.375396 -0.040063 -0.001121 0.148781 -0.023416 6 H -0.000204 -0.041723 0.002172 -0.000048 -0.009392 -0.002091 7 H 0.577363 -0.000122 0.002172 -0.000048 0.000565 -0.000044 8 H -0.000122 0.575624 -0.007663 0.001524 -0.023416 0.002412 9 C 0.002172 -0.007663 4.831593 0.377856 0.552866 -0.033089 10 H -0.000048 0.001524 0.377856 0.616932 -0.053272 0.005619 11 C 0.000565 -0.023416 0.552866 -0.053272 5.092113 0.375396 12 H -0.000044 0.002412 -0.033089 0.005619 0.375396 0.575623 13 C -0.009392 -0.000150 0.552865 -0.053272 -0.047609 -0.008052 14 H -0.000788 -0.000044 -0.028095 -0.007270 0.005478 -0.000122 15 H -0.000002 -0.002091 -0.028095 -0.007270 0.359563 -0.041723 16 H -0.002091 0.000066 -0.033089 0.005619 -0.008052 0.004809 13 14 15 16 1 C -0.040063 0.002172 0.002172 -0.007663 2 H -0.001121 -0.000048 -0.000048 0.001524 3 C 0.148781 -0.009392 0.000565 -0.023416 4 H -0.023416 -0.002091 -0.000044 0.002412 5 C -0.021657 0.000565 -0.009392 -0.000150 6 H 0.000565 -0.000002 -0.000788 -0.000044 7 H -0.009392 -0.000788 -0.000002 -0.002091 8 H -0.000150 -0.000044 -0.002091 0.000066 9 C 0.552865 -0.028095 -0.028095 -0.033089 10 H -0.053272 -0.007270 -0.007270 0.005619 11 C -0.047609 0.005478 0.359563 -0.008052 12 H -0.008052 -0.000122 -0.041723 0.004809 13 C 5.092114 0.359563 0.005478 0.375396 14 H 0.359563 0.577363 -0.000204 -0.041723 15 H 0.005478 -0.000204 0.577363 -0.000122 16 H 0.375396 -0.041723 -0.000122 0.575623 Mulliken charges: 1 1 C -0.045883 2 H 0.114868 3 C -0.330029 4 H 0.150901 5 C -0.330030 6 H 0.144637 7 H 0.144637 8 H 0.150900 9 C -0.045885 10 H 0.114868 11 C -0.330029 12 H 0.150901 13 C -0.330029 14 H 0.144637 15 H 0.144637 16 H 0.150900 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068985 3 C -0.034491 5 C -0.034492 9 C 0.068983 11 C -0.034491 13 C -0.034492 APT charges: 1 1 C -0.199717 2 H 0.009248 3 C 0.126311 4 H -0.029318 5 C 0.126311 6 H -0.001758 7 H -0.001757 8 H -0.029319 9 C -0.199720 10 H 0.009248 11 C 0.126311 12 H -0.029318 13 C 0.126311 14 H -0.001757 15 H -0.001757 16 H -0.029318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190469 3 C 0.095235 5 C 0.095234 9 C -0.190471 11 C 0.095236 13 C 0.095235 Electronic spatial extent (au): = 571.0628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= -0.0001 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= -0.0001 XZ= -1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0147 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= -0.0007 XXXZ= -10.2055 YYYX= -0.0001 YYYZ= -0.0002 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306276569399D+02 E-N=-1.003390461658D+03 KE= 2.321956830698D+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 --- -565.5417 -0.0008 0.0006 0.0007 21.9482 27.2865 Low frequencies --- 39.7419 194.5203 267.9554 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403827 1.9449255 0.4004787 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 -- -565.5417 194.5203 267.9223 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 3 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 4 1 -0.11 0.03 -0.01 -0.17 0.20 0.15 0.14 0.04 0.04 5 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 6 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 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 -0.11 0.03 -0.01 -0.17 0.20 0.15 -0.14 -0.04 -0.04 13 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 14 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 15 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 16 1 0.11 0.03 0.01 0.17 0.20 -0.15 -0.14 0.04 -0.04 4 5 6 A A A Frequencies -- 375.6195 387.7266 439.3759 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 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 5 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 6 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 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 -0.16 -0.26 -0.09 0.26 -0.24 0.05 -0.03 0.34 0.08 13 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 14 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 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 -- 486.9948 518.3574 780.3130 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 -0.20 0.26 -0.01 -0.07 0.14 -0.08 -0.12 0.08 -0.03 5 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 6 1 0.00 0.03 0.23 -0.05 0.01 0.04 0.27 0.01 0.16 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 -0.20 0.26 -0.01 0.07 -0.14 0.08 0.12 -0.08 0.03 13 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 14 1 0.00 0.03 0.23 0.05 -0.01 -0.04 -0.27 -0.01 -0.16 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 -- 791.4947 828.5336 882.7140 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3942 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 0.11 -0.04 0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 5 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 -0.04 0.02 6 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 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 0.11 -0.04 0.02 0.27 -0.21 0.07 0.10 0.12 0.01 13 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 14 1 -0.33 0.03 -0.11 0.19 0.12 0.27 -0.40 -0.01 -0.22 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 -- 940.5685 988.7873 990.0048 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9004 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 -0.29 0.08 0.06 0.10 0.01 0.25 -0.07 0.05 5 6 0.01 0.00 -0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 6 1 -0.20 0.19 0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 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 -0.29 0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 13 6 0.01 0.00 -0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 14 1 -0.20 0.19 0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 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 -- 1002.1476 1036.7440 1053.3964 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 -0.24 -0.23 -0.03 0.08 -0.04 -0.01 0.19 -0.01 0.02 5 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 6 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 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 0.24 0.23 0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 13 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 14 1 0.26 -0.16 -0.07 0.33 -0.30 -0.12 -0.37 0.25 0.05 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 -- 1056.0502 1127.1716 1127.5237 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 0.41 0.12 0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 5 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 6 1 0.20 -0.09 -0.02 -0.34 0.08 -0.08 0.07 -0.04 -0.01 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 0.41 0.12 0.09 -0.33 -0.06 -0.04 0.43 -0.02 0.12 13 6 -0.01 -0.01 -0.02 -0.06 0.02 -0.02 -0.03 0.03 0.05 14 1 0.20 -0.09 -0.02 0.34 -0.08 0.08 -0.07 0.04 0.01 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 -- 1160.8313 1260.0143 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 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 5 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 6 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 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 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 13 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 14 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 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 -- 1297.1174 1301.6506 1439.5455 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -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 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 5 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 6 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 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 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 13 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 14 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 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 -- 1472.5582 1549.5201 1550.5119 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 -0.10 0.27 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 5 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 6 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 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 0.10 -0.27 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 13 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 14 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 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 -- 1556.0685 1609.5383 3127.8591 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 -0.11 0.33 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 5 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.03 0.02 6 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.16 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 -0.11 0.33 0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 13 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 14 1 0.01 0.07 0.29 -0.03 0.01 0.22 0.11 0.30 -0.16 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 -- 3128.8997 3132.0618 3132.6027 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3030 52.7666 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 -0.05 -0.01 0.30 0.05 0.02 -0.35 0.05 0.01 -0.28 5 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.03 0.01 6 1 0.12 0.31 -0.16 0.11 0.29 -0.15 -0.11 -0.29 0.15 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 -0.05 -0.01 0.30 0.05 0.02 -0.35 -0.05 -0.01 0.28 13 6 -0.01 -0.03 -0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.01 14 1 0.12 0.31 -0.16 0.11 0.29 -0.15 0.11 0.29 -0.15 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 -- 3143.6684 3144.9459 3196.3840 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8140 0.0000 11.1994 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 4 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 5 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 6 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.12 -0.30 0.14 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 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.05 0.03 -0.34 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 14 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.12 -0.30 0.14 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 -- 3199.7011 3200.5134 3202.7408 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0422 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 -0.05 -0.03 0.34 -0.05 -0.03 0.35 0.05 0.03 -0.35 5 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 6 1 -0.11 -0.30 0.14 0.11 0.29 -0.14 0.11 0.28 -0.13 7 1 -0.11 0.30 0.14 -0.11 0.30 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 0.05 0.03 -0.34 0.05 0.03 -0.35 0.05 0.03 -0.35 13 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 14 1 0.11 0.30 -0.14 -0.11 -0.29 0.14 0.11 0.28 -0.13 15 1 0.11 -0.30 -0.14 0.11 -0.30 -0.14 0.11 -0.28 -0.13 16 1 0.05 -0.03 -0.34 -0.05 0.03 0.35 0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.74102 443.32655 733.85725 X 0.99990 -0.00001 -0.01409 Y 0.00001 1.00000 0.00000 Z 0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 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) 700.68 745.80 1122.70 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.87 1491.64 1515.60 1519.42 1621.75 1622.25 1670.18 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.29 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= -234.408065 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883405D-52 -52.053840 -119.858396 Total V=0 0.193276D+14 13.286179 30.592557 Vib (Bot) 0.234131D-64 -64.630541 -148.817320 Vib (Bot) 1 0.102718D+01 0.011648 0.026819 Vib (Bot) 2 0.722096D+00 -0.141405 -0.325597 Vib (Bot) 3 0.482822D+00 -0.316213 -0.728107 Vib (Bot) 4 0.463787D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393642D+00 -0.404898 -0.932312 Vib (Bot) 6 0.341359D+00 -0.466788 -1.074820 Vib (Bot) 7 0.311864D+00 -0.506035 -1.165189 Vib (V=0) 0.512245D+01 0.709478 1.633633 Vib (V=0) 1 0.164241D+01 0.215482 0.496165 Vib (V=0) 2 0.137831D+01 0.139346 0.320856 Vib (V=0) 3 0.119507D+01 0.077392 0.178202 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127830 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110903 11.768290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016086 -0.000000333 0.000034645 2 1 -0.000005170 -0.000000077 -0.000007533 3 6 -0.000002016 0.000025300 -0.000013964 4 1 0.000004412 -0.000000420 0.000007357 5 6 -0.000001056 -0.000024549 -0.000014269 6 1 -0.000002414 0.000005979 0.000001079 7 1 -0.000002195 -0.000006082 0.000000939 8 1 0.000004059 0.000000268 0.000007562 9 6 -0.000016366 0.000000282 -0.000034733 10 1 0.000005139 0.000000113 0.000007476 11 6 0.000002234 -0.000025474 0.000014192 12 1 -0.000004415 0.000000426 -0.000007419 13 6 0.000001233 0.000024784 0.000014320 14 1 0.000002422 -0.000005988 -0.000001100 15 1 0.000002148 0.000006049 -0.000001024 16 1 -0.000004100 -0.000000277 -0.000007526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034733 RMS 0.000011979 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022678 RMS 0.000005467 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R6 R9 R3 R12 R2 1 0.56421 -0.56421 0.11339 -0.11339 -0.11339 R11 D5 D36 D10 D41 1 0.11339 -0.10870 -0.10870 -0.10870 -0.10870 Angle between quadratic step and forces= 60.24 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002505 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 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R5 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R6 3.71812 0.00001 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 0.00001 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 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R14 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 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 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A2 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A3 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 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 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A9 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 -0.00001 -0.00001 1.70606 A16 2.05312 0.00000 0.00000 0.00002 0.00002 2.05314 A17 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A18 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A19 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A20 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A21 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A22 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A23 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 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 -0.00001 -0.00001 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 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 D2 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D3 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D4 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D5 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D6 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D7 -0.39482 0.00000 0.00000 0.00006 0.00006 -0.39475 D8 -2.85561 0.00000 0.00000 0.00002 0.00002 -2.85559 D9 1.56684 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 -0.94285 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 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D17 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D18 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D19 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D20 1.02923 0.00000 0.00000 0.00002 0.00002 1.02925 D21 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D22 0.94285 0.00000 0.00000 0.00002 0.00002 0.94287 D23 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D24 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D25 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D26 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D27 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02925 D28 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D29 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D30 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D31 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D32 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D33 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D34 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D35 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D36 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D37 -1.56684 0.00000 0.00000 -0.00004 -0.00004 -1.56688 D38 0.39482 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 0.000079 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.748344D-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(1,5) 1.4075 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,7) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,13) 1.9675 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,11) 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(9,13) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0899 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.6355 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.9524 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9646 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.2538 -DE/DX = 0.0 ! ! A6 A(1,3,13) 103.6341 -DE/DX = 0.0 ! ! A7 A(4,3,7) 112.4945 -DE/DX = 0.0 ! ! A8 A(4,3,13) 97.75 -DE/DX = 0.0 ! ! A9 A(7,3,13) 102.3891 -DE/DX = 0.0 ! ! A10 A(1,5,6) 118.2537 -DE/DX = 0.0 ! ! A11 A(1,5,8) 117.9644 -DE/DX = 0.0 ! ! A12 A(1,5,11) 103.6341 -DE/DX = 0.0 ! ! A13 A(6,5,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(6,5,11) 102.3893 -DE/DX = 0.0 ! ! A15 A(8,5,11) 97.7503 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6354 -DE/DX = 0.0 ! ! A17 A(10,9,13) 117.6355 -DE/DX = 0.0 ! ! A18 A(11,9,13) 119.9524 -DE/DX = 0.0 ! ! A19 A(5,11,9) 103.6341 -DE/DX = 0.0 ! ! A20 A(5,11,12) 97.75 -DE/DX = 0.0 ! ! A21 A(5,11,15) 102.3891 -DE/DX = 0.0 ! ! A22 A(9,11,12) 117.9646 -DE/DX = 0.0 ! ! A23 A(9,11,15) 118.2538 -DE/DX = 0.0 ! ! A24 A(12,11,15) 112.4945 -DE/DX = 0.0 ! ! A25 A(3,13,9) 103.6341 -DE/DX = 0.0 ! ! A26 A(3,13,14) 102.3894 -DE/DX = 0.0 ! ! A27 A(3,13,16) 97.7502 -DE/DX = 0.0 ! ! A28 A(9,13,14) 118.2537 -DE/DX = 0.0 ! ! A29 A(9,13,16) 117.9644 -DE/DX = 0.0 ! ! A30 A(14,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 163.6148 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 22.6209 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) -89.7736 -DE/DX = 0.0 ! ! D4 D(5,1,3,4) -41.4283 -DE/DX = 0.0 ! ! D5 D(5,1,3,7) 177.5778 -DE/DX = 0.0 ! ! D6 D(5,1,3,13) 65.1833 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -22.6212 -DE/DX = 0.0 ! ! D8 D(2,1,5,8) -163.6147 -DE/DX = 0.0 ! ! D9 D(2,1,5,11) 89.7735 -DE/DX = 0.0 ! ! D10 D(3,1,5,6) -177.5781 -DE/DX = 0.0 ! ! D11 D(3,1,5,8) 41.4285 -DE/DX = 0.0 ! ! D12 D(3,1,5,11) -65.1834 -DE/DX = 0.0 ! ! D13 D(1,3,13,9) -54.0211 -DE/DX = 0.0 ! ! D14 D(1,3,13,14) -177.5253 -DE/DX = 0.0 ! ! D15 D(1,3,13,16) 67.3098 -DE/DX = 0.0 ! ! D16 D(4,3,13,9) 67.31 -DE/DX = 0.0 ! ! D17 D(4,3,13,14) -56.1943 -DE/DX = 0.0 ! ! D18 D(4,3,13,16) -171.3591 -DE/DX = 0.0 ! ! D19 D(7,3,13,9) -177.5253 -DE/DX = 0.0 ! ! D20 D(7,3,13,14) 58.9705 -DE/DX = 0.0 ! ! D21 D(7,3,13,16) -56.1944 -DE/DX = 0.0 ! ! D22 D(1,5,11,9) 54.0211 -DE/DX = 0.0 ! ! D23 D(1,5,11,12) -67.31 -DE/DX = 0.0 ! ! D24 D(1,5,11,15) 177.5253 -DE/DX = 0.0 ! ! D25 D(6,5,11,9) 177.5253 -DE/DX = 0.0 ! ! D26 D(6,5,11,12) 56.1943 -DE/DX = 0.0 ! ! D27 D(6,5,11,15) -58.9705 -DE/DX = 0.0 ! ! D28 D(8,5,11,9) -67.3098 -DE/DX = 0.0 ! ! D29 D(8,5,11,12) 171.3591 -DE/DX = 0.0 ! ! D30 D(8,5,11,15) 56.1944 -DE/DX = 0.0 ! ! D31 D(10,9,11,5) 89.7736 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -163.6149 -DE/DX = 0.0 ! ! D33 D(10,9,11,15) -22.6209 -DE/DX = 0.0 ! ! D34 D(13,9,11,5) -65.1833 -DE/DX = 0.0 ! ! D35 D(13,9,11,12) 41.4283 -DE/DX = 0.0 ! ! D36 D(13,9,11,15) -177.5778 -DE/DX = 0.0 ! ! D37 D(10,9,13,3) -89.7735 -DE/DX = 0.0 ! ! D38 D(10,9,13,14) 22.6213 -DE/DX = 0.0 ! ! D39 D(10,9,13,16) 163.6147 -DE/DX = 0.0 ! ! D40 D(11,9,13,3) 65.1834 -DE/DX = 0.0 ! ! D41 D(11,9,13,14) 177.5781 -DE/DX = 0.0 ! ! D42 D(11,9,13,16) -41.4285 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RB3LYP|6-31G(d)|C6H10|AO2013|24-No v-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Title Card Required||0,1|C,1.4293145454,-0.002077031,0.27121 43773|H,1.8132630537,-0.0026671474,1.2919287723|C,0.9540020138,1.21725 73045,-0.2468063253|H,0.826311983,1.2987475986,-1.3248078549|C,0.95053 71611,-1.2200098247,-0.2469145409|H,1.3070554403,-2.1471677695,0.20154 7162|H,1.3131501055,2.1433588628,0.2017399335|H,0.8226206845,-1.301038 4953,-1.3249243179|C,-1.4293631489,0.0020086711,-0.2712002124|H,-1.813 3113987,0.0025984275,-1.2919147415|C,-0.954050718,-1.2173255403,0.2468 206989|H,-0.8263608159,-1.2988152354,1.3248223891|C,-0.9505857666,1.21 9941385,0.2469287554|H,-1.3071042872,2.1470993784,-0.2015327281|H,-1.3 131986486,-2.1434274143,-0.2017248422|H,-0.8226692035,1.3009698298,1.3 249384745||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=8.04 3e-009|RMSF=1.198e-005|ZeroPoint=0.1420537|Thermal=0.1479743|Dipole=0. 0000039,0.0000001,0.0000008|DipoleDeriv=-0.6960304,0.0010205,0.0211633 ,0.0010089,0.0232162,-0.000032,0.2920881,-0.0004171,0.0736625,0.132406 2,-0.0001687,-0.0390535,-0.0001646,0.0124281,0.0000611,-0.1359145,0.00 01988,-0.1170906,0.2142432,0.046152,0.0466677,0.1363544,0.0519839,0.06 5233,-0.0788881,-0.0781641,0.1127047,0.0096321,-0.0101076,-0.0265745,- 0.0288494,0.0120378,-0.012995,0.0195884,0.0424734,-0.1096245,0.2137252 ,-0.0466175,0.0464768,-0.1368069,0.0525005,-0.0653713,-0.0786778,0.078 3831,0.1127059,0.0583965,0.1224513,-0.0110172,0.0578568,-0.0823073,0.0 347916,-0.0187865,0.0308327,0.0186381,0.0578839,-0.122847,-0.0111272,- 0.0582534,-0.0817883,-0.0347691,-0.0188798,-0.0307887,0.0186322,0.0097 422,0.0101172,-0.0265354,0.0288542,0.0119298,0.0130816,0.0194703,-0.04 25181,-0.1096277,-0.6960334,0.0010204,0.0211624,0.001009,0.0232138,-0. 000032,0.2920863,-0.0004171,0.0736607,0.1324067,-0.0001688,-0.0390533, -0.0001647,0.0124285,0.000061,-0.1359138,0.0001988,-0.1170898,0.214245 3,0.0461513,0.046668,0.1363534,0.0519834,0.0652328,-0.078888,-0.078164 6,0.112704,0.009632,-0.0101076,-0.0265747,-0.0288494,0.012038,-0.01299 5,0.0195885,0.0424732,-0.1096242,0.2137276,-0.0466169,0.0464773,-0.136 8059,0.0525004,-0.065371,-0.0786776,0.0783835,0.1127052,0.0583966,0.12 2451,-0.0110171,0.0578568,-0.082307,0.0347916,-0.0187864,0.0308326,0.0 186383,0.0578841,-0.1228466,-0.011127,-0.0582532,-0.0817878,-0.0347691 ,-0.0188796,-0.0307884,0.0186325,0.0097421,0.0101172,-0.0265357,0.0288 541,0.01193,0.0130817,0.0194704,-0.042518,-0.1096273|Polar=72.7693814, 0.004179,75.8992869,6.1674469,-0.0077578,53.3254731|PG=C01 [X(C6H10)]| NImag=1||0.27689580,0.00052603,0.65366755,0.20518372,-0.00028830,0.572 35231,-0.06779833,0.00001838,-0.09071760,0.06561901,0.00001883,-0.0576 3865,0.00013905,-0.00001255,0.06017838,-0.10168260,0.00015470,-0.29041 732,0.11028820,-0.00016754,0.30660167,-0.07292552,0.01646107,-0.047322 21,-0.00072119,0.00829240,-0.00332737,0.11702299,0.07399027,-0.2756435 7,0.09300021,-0.00034989,0.00152870,-0.00113554,0.04097039,0.67214956, -0.05250992,0.08551051,-0.14227763,-0.01024131,0.02914431,-0.00992340, 0.13845746,-0.01982758,0.60579498,-0.00387890,0.01022550,-0.01589599,0 .00450708,0.00320742,-0.00306849,-0.02741932,-0.00621044,-0.03418209,0 .04679226,0.00366717,0.00170942,0.02860853,0.00085257,-0.00423268,0.00 223539,0.00210687,-0.05784449,0.01470739,-0.00312931,0.05523375,-0.001 36325,-0.00224689,-0.00902718,-0.00124093,0.00169479,0.00107188,-0.043 57812,0.01830882,-0.32848671,0.04255000,-0.01997675,0.34660854,-0.0731 8418,-0.01703188,-0.04758768,-0.00074369,-0.00828558,-0.00332480,0.051 73495,-0.02095846,0.00885076,-0.00747795,0.00074804,0.00169022,0.11679 540,-0.07456041,-0.27536771,-0.09287653,0.00035731,0.00155378,0.001146 01,0.02066088,-0.05260892,-0.00597495,-0.00410796,0.00133162,-0.000055 26,-0.03940600,0.67237298,-0.05275915,-0.08537224,-0.14229335,-0.01032 406,-0.02911400,-0.00992582,0.00886957,0.00594390,0.01243170,0.0006179 9,0.00060672,0.00080447,0.13850833,0.01943917,0.60579758,0.00647011,-0 .01681453,0.00657038,-0.00331530,0.00062373,0.00189151,0.00019039,-0.0 0090077,-0.00337875,-0.00006826,0.00030631,-0.00056834,-0.06198924,0.0 8686798,-0.04617608,0.06860645,0.01261281,-0.01881659,0.01394340,-0.00 040492,0.00127264,-0.00005662,-0.00342511,-0.00383887,-0.00351378,0.00 002412,0.00018806,0.00001657,0.07547751,-0.25314681,0.09715850,-0.0827 8791,0.27032467,0.00603505,-0.00876163,0.00632488,0.00183388,0.0002781 1,0.00048552,-0.00053492,-0.00277235,0.00054983,-0.00007812,-0.0005801 0,0.00045293,-0.04674816,0.09690591,-0.10406252,0.04647193,-0.10602130 ,0.10398840,0.00648183,0.01674200,0.00653223,-0.00331589,-0.00061086,0 .00189162,-0.06245158,-0.08740480,-0.04645958,-0.00099255,-0.00215257, -0.00101184,0.00020269,0.00088956,-0.00336867,0.00037575,0.00056800,-0 .00028676,0.06907815,-0.01268517,-0.01882785,-0.01396429,0.00041778,0. 00127324,0.00005133,-0.07601447,-0.25266670,-0.09704047,0.00156016,0.0 0389184,0.00180312,0.00341370,-0.00385167,0.00352297,-0.00057281,-0.00 132123,-0.00074119,0.08335483,0.26983367,0.00605878,0.00874224,0.00632 442,0.00183311,-0.00028323,0.00048550,-0.04703002,-0.09678635,-0.10408 025,-0.01052034,-0.02631851,-0.00989141,-0.00052675,0.00277346,0.00055 039,-0.00028470,0.00074182,0.00073515,0.04678029,0.10590397,0.10400773 ,-0.00391830,-0.01020811,-0.01597817,0.00449545,-0.00323196,-0.0030751 2,-0.00746832,0.00413292,0.00061665,0.00143905,0.00000379,0.00068594,- 0.02740776,0.00612724,-0.03422182,-0.00099080,-0.00154534,-0.01044571, -0.00006920,-0.00002337,-0.00007648,0.04680978,-0.00365103,0.00175114, -0.02856235,-0.00087727,-0.00422073,-0.00222713,-0.00072318,0.00132205 ,-0.00060843,-0.00000904,-0.00039160,0.00076276,-0.00218927,-0.0578528 8,-0.01458547,0.00216648,0.00388789,0.02634954,-0.00030553,0.00018895, 0.00058029,0.00314924,0.05521236,-0.00135718,0.00225167,-0.00902965,-0 .00124581,-0.00169174,0.00107152,0.00169028,0.00005053,0.00080442,0.00 068379,-0.00076478,0.00010009,-0.04362896,-0.01816019,-0.32848939,-0.0 0101673,-0.00179899,-0.00988921,-0.00056841,-0.00001498,0.00045298,0.0 4260573,0.01982927,0.34661184,-0.01453639,-0.00006910,0.00025153,0.000 72831,-0.00000173,0.00017507,-0.02710631,-0.00110670,-0.00387820,0.001 19982,-0.00156643,-0.00078111,-0.02688151,0.00125759,-0.00387379,-0.00 136701,0.00040479,0.00064023,-0.00136196,-0.00040123,0.00063503,0.0011 8250,0.00156431,-0.00077418,0.27689571,-0.00006910,-0.06314043,-0.0000 0341,-0.00000170,-0.00048683,-0.00000029,-0.07793750,0.02617198,-0.001 52117,0.00769540,0.00041805,-0.00239256,0.07808876,0.02594731,0.001534 47,-0.00217632,-0.00008716,0.00181679,0.00217978,-0.00009207,-0.001818 54,-0.00769780,0.00043542,0.00239465,0.00052608,0.65366777,0.00025151, -0.00000341,0.00575076,-0.00064541,0.00000088,0.00042315,-0.00493372,0 .00671875,0.00055966,0.00276596,0.00172267,0.00105613,-0.00494588,-0.0 0670249,0.00055921,0.00198061,-0.00039656,-0.00068073,0.00198191,0.000 39099,-0.00068085,0.00276030,-0.00173054,0.00105621,0.20518367,-0.0002 8826,0.57235209,0.00072831,-0.00000170,-0.00064541,-0.00043969,0.00000 055,0.00020154,0.00047032,0.00001969,-0.00041908,0.00000646,0.00021540 ,0.00051856,0.00047085,-0.00002017,-0.00041907,0.00001478,-0.00001745, 0.00002981,0.00001539,0.00001748,0.00003003,0.00000646,-0.00021521,0.0 0051813,-0.06779819,0.00001836,-0.09071755,0.06561890,-0.00000173,-0.0 0048684,0.00000088,0.00000055,-0.00004820,-0.00000029,-0.00020975,0.00 028944,-0.00000345,-0.00022363,0.00009223,0.00014302,0.00020919,0.0002 8890,0.00000469,-0.00019784,0.00002910,-0.00007744,0.00019788,0.000028 48,0.00007734,0.00022390,0.00009221,-0.00014450,0.00001880,-0.05763856 ,0.00013897,-0.00001253,0.06017826,0.00017507,-0.00000029,0.00042314,0 .00020154,-0.00000029,-0.00001698,0.00047654,-0.00011044,-0.00030053,- 0.00040727,-0.00017819,0.00015459,0.00047687,0.00010913,-0.00030052,-0 .00005450,-0.00000516,0.00021809,-0.00005446,0.00000530,0.00021809,-0. 00040673,0.00017934,0.00015459,-0.10168252,0.00015462,-0.29041732,0.11 028810,-0.00016747,0.30660161,-0.02710628,-0.07793757,-0.00493372,0.00 047031,-0.00020975,0.00047654,-0.04809335,0.02668215,-0.00421305,0.004 57698,0.00004416,-0.00159208,0.09775209,0.04180701,-0.00486277,-0.0112 0413,-0.00091152,0.00572771,0.00197743,0.00041386,-0.00185365,-0.01633 547,0.00178278,0.00402631,-0.07292552,0.01646130,-0.04732222,-0.000721 20,0.00829236,-0.00332738,0.11702304,-0.00110675,0.02617199,0.00671874 ,0.00001969,0.00028944,-0.00011044,0.02668215,-0.01623082,0.00030487,- 0.00311373,0.00019130,0.00100567,-0.04220757,-0.04346788,0.00118559,0. 01194537,0.00070196,-0.00518209,-0.00145936,0.00060995,0.00093062,0.00 597100,-0.00066368,-0.00163459,0.07399040,-0.27564377,0.09300034,-0.00 034987,0.00152872,-0.00113550,0.04097028,0.67214997,-0.00387820,-0.001 52115,0.00055966,-0.00041907,-0.00000345,-0.00030054,-0.00421303,0.000 30486,-0.00017052,-0.00012479,-0.00003792,0.00027280,-0.00486990,-0.00 117268,-0.03328324,-0.00476370,0.00025966,0.00162013,-0.00022452,-0.00 004899,0.00005587,0.01733999,-0.00017730,-0.00356710,-0.05250997,0.085 51071,-0.14227755,-0.01024128,0.02914423,-0.00992339,0.13845743,-0.019 82757,0.60579453,0.00119981,0.00769540,0.00276597,0.00000646,-0.000223 62,-0.00040727,0.00457698,-0.00311373,-0.00012479,-0.00057975,0.000022 85,0.00011502,-0.01635745,-0.00592798,0.01733992,0.00128078,0.00019772 ,-0.00044949,-0.00030828,-0.00002942,0.00024799,-0.00271995,-0.0001816 6,0.00040589,-0.00387889,0.01022548,-0.01589596,0.00450706,0.00320741, -0.00306848,-0.02741935,-0.00621043,-0.03418206,0.04679227,-0.00156644 ,0.00041805,0.00172267,0.00021540,0.00009223,-0.00017819,0.00004416,0. 00019130,-0.00003792,0.00002285,0.00001705,-0.00006468,-0.00173851,-0. 00064191,0.00012826,0.00039607,-0.00000687,-0.00030606,0.00003396,-0.0 0004570,0.00000615,0.00018960,0.00008993,0.00021189,0.00366716,0.00170 940,0.02860847,0.00085257,-0.00423268,0.00223538,0.00210687,-0.0578444 5,0.01470723,-0.00312928,0.05523373,-0.00078111,-0.00239256,0.00105613 ,0.00051856,0.00014302,0.00015459,-0.00159208,0.00100567,0.00027280,0. 00011502,-0.00006468,-0.00004335,0.00403091,0.00162344,-0.00356702,0.0 0002630,-0.00037455,0.00031180,0.00011343,-0.00003444,-0.00010783,0.00 040530,-0.00021306,0.00029027,-0.00136324,-0.00224686,-0.00902717,-0.0 0124093,0.00169479,0.00107187,-0.04357808,0.01830863,-0.32848654,0.042 54994,-0.01997656,0.34660835,-0.02688148,0.07808885,-0.00494587,0.0004 7085,0.00020919,0.00047687,0.09775212,-0.04220763,-0.00486986,-0.01635 747,-0.00173851,0.00403090,-0.04824473,-0.02659073,-0.00421625,0.00198 039,-0.00041759,-0.00185633,-0.01123551,0.00094489,0.00574252,0.004585 64,-0.00005649,-0.00159491,-0.07318417,-0.01703211,-0.04758768,-0.0007 4372,-0.00828553,-0.00332479,0.05173489,-0.02095850,0.00885075,-0.0074 7794,0.00074805,0.00169021,0.11679545,0.00125765,0.02594733,-0.0067024 8,-0.00002018,0.00028890,0.00010913,0.04180697,-0.04346789,-0.00117267 ,-0.00592799,-0.00064191,0.00162344,-0.02659074,-0.01607936,-0.0002942 9,0.00145550,0.00060708,-0.00092531,-0.01191106,0.00073274,0.00516572, 0.00310125,0.00018270,-0.00100113,-0.07456056,-0.27536790,-0.09287663, 0.00035729,0.00155379,0.00114598,0.02066092,-0.05260890,-0.00597493,-0 .00410796,0.00133162,-0.00005527,-0.03940584,0.67237308,-0.00387379,0. 00153446,0.00055921,-0.00041906,0.00000469,-0.00030053,-0.00486278,0.0 0118559,-0.03328325,0.01733994,0.00012826,-0.00356702,-0.00421624,-0.0 0029429,-0.00017057,-0.00022426,0.00004968,0.00005580,-0.00476549,-0.0 0024622,0.00162057,-0.00012441,0.00003827,0.00027272,-0.05275919,-0.08 537241,-0.14229325,-0.01032402,-0.02911392,-0.00992578,0.00886957,0.00 594388,0.01243169,0.00061798,0.00060672,0.00080447,0.13850838,0.019439 28,0.60579754,-0.00136701,-0.00217634,0.00198061,0.00001478,-0.0001978 4,-0.00005450,-0.01120413,0.01194537,-0.00476370,0.00128078,0.00039607 ,0.00002630,0.00198041,0.00145551,-0.00022426,-0.00027617,-0.00004119, 0.00006221,0.00060057,-0.00023685,-0.00064940,-0.00030830,-0.00003323, 0.00011353,0.00647009,-0.01681451,0.00657037,-0.00331529,0.00062373,0. 00189150,0.00019036,-0.00090075,-0.00337874,-0.00006826,0.00030631,-0. 00056834,-0.06198925,0.08686799,-0.04617607,0.06860648,0.00040479,-0.0 0008717,-0.00039656,-0.00001745,0.00002910,-0.00000516,-0.00091151,0.0 0070196,0.00025966,0.00019772,-0.00000687,-0.00037455,-0.00041759,0.00 060708,0.00004968,-0.00004119,-0.00000739,-0.00000733,0.00023594,0.000 25922,-0.00002945,0.00003014,-0.00004569,0.00003412,0.01261278,-0.0188 1654,0.01394335,-0.00040492,0.00127263,-0.00005662,-0.00342511,-0.0038 3886,-0.00351377,0.00002412,0.00018806,0.00001657,0.07547756,-0.253146 80,0.09715848,-0.08278795,0.27032461,0.00064023,0.00181680,-0.00068073 ,0.00002980,-0.00007744,0.00021809,0.00572771,-0.00518210,0.00162013,- 0.00044949,-0.00030606,0.00031180,-0.00185633,-0.00092531,0.00005580,0 .00006221,-0.00000733,-0.00004436,-0.00064929,0.00003132,0.00004213,0. 00024798,-0.00000685,-0.00010783,0.00603506,-0.00876160,0.00632486,0.0 0183387,0.00027811,0.00048552,-0.00053491,-0.00277235,0.00054983,-0.00 007812,-0.00058010,0.00045293,-0.04674817,0.09690585,-0.10406243,0.046 47192,-0.10602125,0.10398831,-0.00136196,0.00217980,0.00198191,0.00001 540,0.00019788,-0.00005446,0.00197745,-0.00145937,-0.00022452,-0.00030 829,0.00003396,0.00011344,-0.01123552,-0.01191106,-0.00476549,0.000600 57,0.00023594,-0.00064929,-0.00027592,0.00004195,0.00006223,0.00127908 ,-0.00039973,0.00002732,0.00648181,0.01674198,0.00653223,-0.00331588,- 0.00061086,0.00189161,-0.06245152,-0.08740485,-0.04645954,-0.00099254, -0.00215257,-0.00101184,0.00020266,0.00088954,-0.00336867,0.00037575,0 .00056800,-0.00028677,0.06907811,-0.00040123,-0.00009208,0.00039099,0. 00001748,0.00002848,0.00000530,0.00041386,0.00060995,-0.00004899,-0.00 002942,-0.00004570,-0.00003444,0.00094488,0.00073274,-0.00024622,-0.00 023685,0.00025922,0.00003132,0.00004195,-0.00000763,0.00000716,-0.0002 0133,-0.00000524,0.00037444,-0.01268514,-0.01882778,-0.01396422,0.0004 1778,0.00127323,0.00005132,-0.07601455,-0.25266701,-0.09704050,0.00156 014,0.00389183,0.00180309,0.00341369,-0.00385165,0.00352296,-0.0005728 1,-0.00132122,-0.00074119,0.08335491,0.26983391,0.00063503,-0.00181855 ,-0.00068085,0.00003002,0.00007734,0.00021810,-0.00185365,0.00093062,0 .00005587,0.00024799,0.00000615,-0.00010783,0.00574251,0.00516572,0.00 162057,-0.00064940,-0.00002945,0.00004213,0.00006223,0.00000716,-0.000 04436,-0.00044864,0.00030731,0.00031186,0.00605879,0.00874221,0.006324 41,0.00183311,-0.00028323,0.00048550,-0.04702999,-0.09678633,-0.104080 06,-0.01052034,-0.02631849,-0.00989140,-0.00052674,0.00277347,0.000550 38,-0.00028471,0.00074182,0.00073515,0.04678025,0.10590396,0.10400755, 0.00118249,-0.00769780,0.00276032,0.00000646,0.00022390,-0.00040674,-0 .01633548,0.00597100,0.01733999,-0.00271994,0.00018960,0.00040530,0.00 458564,0.00310124,-0.00012441,-0.00030830,0.00003014,0.00024798,0.0012 7908,-0.00020133,-0.00044864,-0.00057987,-0.00002116,0.00011520,-0.003 91830,-0.01020809,-0.01597815,0.00449544,-0.00323195,-0.00307510,-0.00 746831,0.00413292,0.00061664,0.00143905,0.00000379,0.00068594,-0.02740 774,0.00612722,-0.03422190,-0.00099080,-0.00154533,-0.01044571,-0.0000 6920,-0.00002338,-0.00007648,0.04680978,0.00156431,0.00043542,-0.00173 055,-0.00021521,0.00009221,0.00017934,0.00178278,-0.00066368,-0.000177 30,-0.00018166,0.00008993,-0.00021306,-0.00005649,0.00018271,0.0000382 6,-0.00003323,-0.00004569,-0.00000685,-0.00039973,-0.00000524,0.000307 31,-0.00002116,0.00001716,0.00006436,-0.00365101,0.00175112,-0.0285623 1,-0.00087726,-0.00422072,-0.00222712,-0.00072319,0.00132205,-0.000608 43,-0.00000904,-0.00039160,0.00076276,-0.00218929,-0.05785282,-0.01458 544,0.00216648,0.00388788,0.02634952,-0.00030553,0.00018895,0.00058029 ,0.00314923,0.05521232,-0.00077419,0.00239465,0.00105620,0.00051813,-0 .00014450,0.00015459,0.00402634,-0.00163460,-0.00356710,0.00040589,0.0 0021189,0.00029027,-0.00159491,-0.00100113,0.00027272,0.00011353,0.000 03412,-0.00010783,0.00002732,0.00037444,0.00031187,0.00011520,0.000064 36,-0.00004333,-0.00135717,0.00225165,-0.00902962,-0.00124580,-0.00169 173,0.00107152,0.00169027,0.00005054,0.00080442,0.00068380,-0.00076478 ,0.00010009,-0.04362902,-0.01816014,-0.32848954,-0.00101673,-0.0017989 7,-0.00988920,-0.00056841,-0.00001498,0.00045298,0.04260576,0.01982921 ,0.34661195||-0.00001609,0.00000033,-0.00003464,0.00000517,0.00000008, 0.00000753,0.00000202,-0.00002530,0.00001396,-0.00000441,0.00000042,-0 .00000736,0.00000106,0.00002455,0.00001427,0.00000241,-0.00000598,-0.0 0000108,0.00000219,0.00000608,-0.00000094,-0.00000406,-0.00000027,-0.0 0000756,0.00001637,-0.00000028,0.00003473,-0.00000514,-0.00000011,-0.0 0000748,-0.00000223,0.00002547,-0.00001419,0.00000441,-0.00000043,0.00 000742,-0.00000123,-0.00002478,-0.00001432,-0.00000242,0.00000599,0.00 000110,-0.00000215,-0.00000605,0.00000102,0.00000410,0.00000028,0.0000 0753|||@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) 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 Tue Nov 24 20:44:49 2015.