Entering Link 1 = C:\G09W\l1.exe PID= 3984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 07-Feb-2013 ****************************************** %mem=2GB %chk=\\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Chair Boat\boat_t s_631gd.chk --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- boat_631gd ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.06829 -1.20712 -0.17943 C -1.38957 -0.00171 0.41422 C -1.07133 1.20543 -0.17737 C 1.06855 1.20711 -0.17947 C 1.38953 0.00172 0.41409 C 1.07089 -1.20545 -0.17744 H -1.27378 -2.12558 0.3378 H -1.5659 -0.0028 1.47605 H 1.56723 0.00282 1.47568 H 1.09791 -1.28094 -1.24869 H 1.27752 -2.12228 0.34222 H -1.09365 -1.2801 -1.25091 H -1.27771 2.12234 0.34228 H -1.09883 1.28101 -1.24862 H 1.09409 1.28009 -1.25095 H 1.27443 2.12559 0.33759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1392 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3815 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1399 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3814 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3816 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3835 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6531 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8402 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0439 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.4089 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6938 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6567 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4584 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4565 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3836 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6408 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.856 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.068 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.408 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6787 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3707 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4213 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0642 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8364 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6599 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6805 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6601 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4675 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.468 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3984 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3849 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0806 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8531 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6299 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6902 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.8348 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.731 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0602 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4944 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.3647 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.0695 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.1277 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.2582 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.2421 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.5017 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.3678 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.1319 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9938 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.1367 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.6363 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7095 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -175.9591 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4942 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.8566 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3929 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9397 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.1226 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9964 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.5075 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.2481 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.6329 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.1368 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.2603 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.1413 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.3548 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.8233 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.817 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.3821 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9776 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0682 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.4279 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7119 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4722 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -175.9824 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.9283 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.8876 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3421 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 -1.068291 -1.207123 -0.179433 2 6 0 -1.389568 -0.001709 0.414218 3 6 0 -1.071328 1.205432 -0.177372 4 6 0 1.068550 1.207111 -0.179468 5 6 0 1.389531 0.001721 0.414086 6 6 0 1.070887 -1.205454 -0.177443 7 1 0 -1.273777 -2.125577 0.337800 8 1 0 -1.565901 -0.002803 1.476053 9 1 0 1.567233 0.002820 1.475685 10 1 0 1.097906 -1.280943 -1.248692 11 1 0 1.277517 -2.122285 0.342225 12 1 0 -1.093650 -1.280097 -1.250906 13 1 0 -1.277706 2.122335 0.342278 14 1 0 -1.098832 1.281010 -1.248617 15 1 0 1.094089 1.280089 -1.250953 16 1 0 1.274434 2.125589 0.337594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381544 0.000000 3 C 2.412558 1.381465 0.000000 4 C 3.224068 2.802865 2.139879 0.000000 5 C 2.802580 2.779100 2.802600 1.381412 0.000000 6 C 2.139180 2.802303 3.225129 2.412567 1.381561 7 H 1.073923 2.128394 3.376686 4.106199 3.409461 8 H 2.106807 1.076377 2.106716 3.338409 3.140441 9 H 3.339066 3.141560 3.337795 2.106783 1.076370 10 H 2.416852 3.254111 3.469202 2.708231 2.120165 11 H 2.571471 3.408132 4.106185 3.376494 2.128171 12 H 1.074255 2.120019 2.707550 3.465443 3.252912 13 H 3.376586 2.128204 1.073937 2.571920 3.408272 14 H 2.708301 2.120121 1.074260 2.417868 3.254706 15 H 3.465584 3.253360 2.418094 1.074271 2.119874 16 H 4.106415 3.410011 2.571862 1.073938 2.128359 6 7 8 9 10 6 C 0.000000 7 H 2.570905 0.000000 8 H 3.336625 2.426340 0.000000 9 H 2.106921 3.727760 3.133139 0.000000 10 H 1.074246 2.975777 4.019172 3.048039 0.000000 11 H 1.073931 2.551300 3.723277 2.425848 1.808627 12 H 2.417254 1.808664 3.048082 4.020008 2.191558 13 H 4.106116 4.247917 2.425844 3.724330 4.444887 14 H 3.469524 3.761935 3.047975 4.020384 3.374798 15 H 2.707562 4.441789 4.019692 3.047923 2.561036 16 H 3.376765 4.956389 3.727418 2.426341 3.761904 11 12 13 14 15 11 H 0.000000 12 H 2.978217 0.000000 13 H 4.954389 3.761470 0.000000 14 H 4.445248 2.561113 1.808527 0.000000 15 H 3.761384 3.367604 2.978788 2.192923 0.000000 16 H 4.247877 4.441829 2.552147 2.976873 1.808556 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 1.068291 -1.207123 0.179433 2 6 0 1.389568 -0.001709 -0.414218 3 6 0 1.071328 1.205432 0.177372 4 6 0 -1.068550 1.207111 0.179468 5 6 0 -1.389531 0.001721 -0.414086 6 6 0 -1.070887 -1.205454 0.177443 7 1 0 1.273777 -2.125577 -0.337800 8 1 0 1.565901 -0.002803 -1.476053 9 1 0 -1.567233 0.002820 -1.475685 10 1 0 -1.097906 -1.280943 1.248692 11 1 0 -1.277517 -2.122285 -0.342225 12 1 0 1.093650 -1.280097 1.250906 13 1 0 1.277706 2.122335 -0.342278 14 1 0 1.098832 1.281010 1.248617 15 1 0 -1.094089 1.280089 1.250953 16 1 0 -1.274434 2.125589 -0.337594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352309 3.7598094 2.3808816 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8462952596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19757435. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540462970 A.U. after 12 cycles Convg = 0.7742D-08 -V/T = 2.0087 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.55D-01 2.42D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 3.46D-02 6.98D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 1.18D-04 1.70D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.68D-07 8.35D-05. 20 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-10 1.90D-06. Inverted reduced A of dimension 200 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -10.17907 -10.17904 -10.17904 -10.17902 -10.16593 Alpha occ. eigenvalues -- -10.16591 -0.80361 -0.75958 -0.69099 -0.63890 Alpha occ. eigenvalues -- -0.56786 -0.52634 -0.48259 -0.45113 -0.43954 Alpha occ. eigenvalues -- -0.39939 -0.38161 -0.37380 -0.35299 -0.34432 Alpha occ. eigenvalues -- -0.33462 -0.23468 -0.20687 Alpha virt. eigenvalues -- 0.00090 0.02231 0.09752 0.11800 0.13196 Alpha virt. eigenvalues -- 0.14519 0.14701 0.17900 0.18946 0.19802 Alpha virt. eigenvalues -- 0.20299 0.23937 0.24203 0.26936 0.33061 Alpha virt. eigenvalues -- 0.36953 0.41456 0.48174 0.50556 0.54228 Alpha virt. eigenvalues -- 0.55710 0.55984 0.57931 0.61241 0.62069 Alpha virt. eigenvalues -- 0.64040 0.64990 0.67848 0.72211 0.74163 Alpha virt. eigenvalues -- 0.78733 0.80565 0.84662 0.86285 0.88311 Alpha virt. eigenvalues -- 0.88542 0.89225 0.90474 0.91759 0.93641 Alpha virt. eigenvalues -- 0.95245 0.96986 0.99364 1.02541 1.13181 Alpha virt. eigenvalues -- 1.15350 1.22154 1.24576 1.29268 1.42456 Alpha virt. eigenvalues -- 1.52171 1.55528 1.56360 1.63411 1.66403 Alpha virt. eigenvalues -- 1.73488 1.77593 1.82357 1.86820 1.91892 Alpha virt. eigenvalues -- 1.97187 2.03270 2.05883 2.07539 2.10091 Alpha virt. eigenvalues -- 2.10221 2.17906 2.19780 2.27035 2.27208 Alpha virt. eigenvalues -- 2.32449 2.33683 2.38868 2.52101 2.53126 Alpha virt. eigenvalues -- 2.59527 2.61003 2.77421 2.82974 2.87268 Alpha virt. eigenvalues -- 2.92547 4.14233 4.27742 4.31855 4.40371 Alpha virt. eigenvalues -- 4.43175 4.54731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096547 0.575824 -0.041918 -0.025140 -0.029160 0.108949 2 C 0.575824 4.718188 0.575940 -0.029128 -0.050147 -0.029099 3 C -0.041918 0.575940 5.096664 0.108726 -0.029073 -0.025177 4 C -0.025140 -0.029128 0.108726 5.096468 0.576025 -0.041905 5 C -0.029160 -0.050147 -0.029073 0.576025 4.718156 0.575747 6 C 0.108949 -0.029099 -0.025177 -0.041905 0.575747 5.096777 7 H 0.366587 -0.025943 0.005721 0.000257 0.000409 -0.008910 8 H -0.056210 0.380621 -0.056205 0.000440 -0.001403 0.000430 9 H 0.000439 -0.001405 0.000433 -0.056212 0.380619 -0.056203 10 H -0.014729 -0.001675 0.001407 -0.009746 -0.035251 0.372705 11 H -0.008875 0.000405 0.000257 0.005720 -0.025954 0.366572 12 H 0.372692 -0.035299 -0.009739 0.001417 -0.001682 -0.014724 13 H 0.005721 -0.025952 0.366577 -0.008853 0.000403 0.000257 14 H -0.009751 -0.035260 0.372695 -0.014669 -0.001671 0.001404 15 H 0.001414 -0.001686 -0.014681 0.372702 -0.035308 -0.009746 16 H 0.000257 0.000410 -0.008872 0.366581 -0.025940 0.005721 7 8 9 10 11 12 1 C 0.366587 -0.056210 0.000439 -0.014729 -0.008875 0.372692 2 C -0.025943 0.380621 -0.001405 -0.001675 0.000405 -0.035299 3 C 0.005721 -0.056205 0.000433 0.001407 0.000257 -0.009739 4 C 0.000257 0.000440 -0.056212 -0.009746 0.005720 0.001417 5 C 0.000409 -0.001403 0.380619 -0.035251 -0.025954 -0.001682 6 C -0.008910 0.000430 -0.056203 0.372705 0.366572 -0.014724 7 H 0.567272 -0.007508 0.000076 0.001115 -0.002174 -0.042023 8 H -0.007508 0.619646 -0.000458 -0.000072 0.000078 0.006185 9 H 0.000076 -0.000458 0.619630 0.006181 -0.007519 -0.000072 10 H 0.001115 -0.000072 0.006181 0.574826 -0.042026 -0.005152 11 H -0.002174 0.000078 -0.007519 -0.042026 0.567327 0.001120 12 H -0.042023 0.006185 -0.000072 -0.005152 0.001120 0.574937 13 H -0.000240 -0.007524 0.000078 -0.000011 -0.000002 -0.000053 14 H -0.000054 0.006183 -0.000072 -0.000225 -0.000011 0.005332 15 H -0.000011 -0.000072 0.006187 0.005331 -0.000053 -0.000227 16 H -0.000002 0.000076 -0.007513 -0.000054 -0.000240 -0.000011 13 14 15 16 1 C 0.005721 -0.009751 0.001414 0.000257 2 C -0.025952 -0.035260 -0.001686 0.000410 3 C 0.366577 0.372695 -0.014681 -0.008872 4 C -0.008853 -0.014669 0.372702 0.366581 5 C 0.000403 -0.001671 -0.035308 -0.025940 6 C 0.000257 0.001404 -0.009746 0.005721 7 H -0.000240 -0.000054 -0.000011 -0.000002 8 H -0.007524 0.006183 -0.000072 0.000076 9 H 0.000078 -0.000072 0.006187 -0.007513 10 H -0.000011 -0.000225 0.005331 -0.000054 11 H -0.000002 -0.000011 -0.000053 -0.000240 12 H -0.000053 0.005332 -0.000227 -0.000011 13 H 0.567334 -0.042051 0.001116 -0.002167 14 H -0.042051 0.574834 -0.005133 0.001111 15 H 0.001116 -0.005133 0.574934 -0.042048 16 H -0.002167 0.001111 -0.042048 0.567303 Mulliken atomic charges: 1 1 C -0.342647 2 C -0.015796 3 C -0.342754 4 C -0.342685 5 C -0.015770 6 C -0.342797 7 H 0.145426 8 H 0.115792 9 H 0.115811 10 H 0.147376 11 H 0.145372 12 H 0.147298 13 H 0.145367 14 H 0.147336 15 H 0.147282 16 H 0.145388 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.049922 2 C 0.099996 3 C -0.050051 4 C -0.050015 5 C 0.100041 6 C -0.050050 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.861106 2 C -0.424974 3 C -0.861568 4 C -0.861339 5 C -0.425435 6 C -0.861346 7 H 0.496254 8 H 0.399869 9 H 0.400225 10 H 0.377932 11 H 0.496011 12 H 0.377426 13 H 0.496039 14 H 0.378060 15 H 0.377604 16 H 0.496349 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012573 2 C -0.025105 3 C 0.012531 4 C 0.012614 5 C -0.025210 6 C 0.012597 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.4402 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= -0.0006 Z= 0.0568 Tot= 0.0568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6502 YY= -35.5370 ZZ= -35.4727 XY= 0.0051 XZ= 0.0019 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7636 YY= 2.3496 ZZ= 2.4140 XY= 0.0051 XZ= 0.0019 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0096 YYY= 0.0000 ZZZ= 1.1641 XYY= -0.0010 XXY= 0.0023 XXZ= -2.1603 XZZ= -0.0015 YZZ= -0.0008 YYZ= -1.5953 XYZ= 0.0046 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.2346 YYYY= -311.9267 ZZZZ= -93.8045 XXXY= 0.0315 XXXZ= 0.0145 YYYX= -0.0107 YYYZ= 0.0029 ZZZX= 0.0025 ZZZY= -0.0004 XXYY= -115.8416 XXZZ= -75.5155 YYZZ= -68.7255 XXYZ= 0.0034 YYXZ= 0.0007 ZZXY= 0.0154 N-N= 2.288462952596D+02 E-N=-1.000112386519D+03 KE= 2.325252704602D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.717 0.033 133.369 0.003 0.013 79.739 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 0.002454874 -0.002050872 0.001212163 2 6 -0.009505704 -0.000017620 -0.002327256 3 6 0.002382481 0.002098222 0.001177300 4 6 -0.002380651 0.002087810 0.001166442 5 6 0.009588518 0.000001533 -0.002334715 6 6 -0.002460165 -0.002066598 0.001210860 7 1 -0.002869820 -0.008264548 0.003787353 8 1 -0.001055527 -0.000018999 0.010212968 9 1 0.001014661 0.000007219 0.010223479 10 1 0.000769724 -0.001048460 -0.008932526 11 1 0.002891174 -0.008258381 0.003793453 12 1 -0.000786954 -0.001040458 -0.008935596 13 1 -0.002880355 0.008247348 0.003811650 14 1 -0.000732282 0.001039199 -0.008933350 15 1 0.000717327 0.001033374 -0.008934624 16 1 0.002852699 0.008251230 0.003802399 ------------------------------------------------------------------- Cartesian Forces: Max 0.010223479 RMS 0.004872738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012855734 RMS 0.004346575 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03704 0.00248 0.00747 0.00943 0.01300 Eigenvalues --- 0.01492 0.02540 0.02668 0.03228 0.03333 Eigenvalues --- 0.03976 0.04146 0.04425 0.05093 0.05420 Eigenvalues --- 0.05568 0.05582 0.05663 0.05901 0.06187 Eigenvalues --- 0.07168 0.07250 0.08429 0.11017 0.11043 Eigenvalues --- 0.12227 0.13666 0.18823 0.37753 0.38004 Eigenvalues --- 0.38200 0.38324 0.38580 0.38813 0.38869 Eigenvalues --- 0.38878 0.38884 0.39096 0.40939 0.46150 Eigenvalues --- 0.46426 0.54985 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D6 1 -0.56587 0.56580 0.12144 -0.12124 -0.12099 D34 D38 D18 D33 D5 1 0.12098 0.11922 -0.11905 0.11890 -0.11886 RFO step: Lambda0=2.073723056D-08 Lambda=-4.89301881D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02874858 RMS(Int)= 0.00011324 Iteration 2 RMS(Cart)= 0.00010640 RMS(Int)= 0.00003491 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61074 0.01282 0.00000 0.02213 0.02213 2.63287 R2 4.04246 0.00650 0.00000 0.09120 0.09120 4.13366 R3 2.02942 0.00944 0.00000 0.02369 0.02369 2.05311 R4 2.03005 0.00900 0.00000 0.02284 0.02284 2.05289 R5 2.61059 0.01286 0.00000 0.02234 0.02235 2.63294 R6 2.03406 0.01025 0.00000 0.02641 0.02641 2.06046 R7 4.04379 0.00650 0.00000 0.08991 0.08991 4.13369 R8 2.02945 0.00944 0.00000 0.02368 0.02368 2.05312 R9 2.03006 0.00900 0.00000 0.02282 0.02282 2.05288 R10 2.61049 0.01286 0.00000 0.02238 0.02238 2.63287 R11 2.03008 0.00900 0.00000 0.02282 0.02282 2.05290 R12 2.02945 0.00943 0.00000 0.02367 0.02367 2.05311 R13 2.61077 0.01285 0.00000 0.02216 0.02216 2.63293 R14 2.03404 0.01025 0.00000 0.02642 0.02642 2.06046 R15 2.03003 0.00900 0.00000 0.02284 0.02284 2.05287 R16 2.02944 0.00944 0.00000 0.02368 0.02368 2.05312 A1 1.80438 0.00059 0.00000 0.00476 0.00469 1.80907 A2 2.08834 -0.00012 0.00000 -0.00011 -0.00020 2.08814 A3 2.07415 -0.00010 0.00000 0.00010 0.00010 2.07426 A4 1.76355 0.00091 0.00000 0.01474 0.01474 1.77828 A5 1.59539 -0.00045 0.00000 -0.00955 -0.00952 1.58587 A6 2.00178 -0.00033 0.00000 -0.00559 -0.00555 1.99623 A7 2.12331 0.00040 0.00000 0.00759 0.00756 2.13087 A8 2.05004 -0.00036 0.00000 -0.00509 -0.00508 2.04495 A9 2.05000 -0.00035 0.00000 -0.00507 -0.00506 2.04494 A10 1.80438 0.00057 0.00000 0.00486 0.00479 1.80918 A11 2.08813 -0.00013 0.00000 -0.00017 -0.00026 2.08786 A12 2.07443 -0.00008 0.00000 0.00004 0.00005 2.07447 A13 1.76397 0.00092 0.00000 0.01474 0.01474 1.77871 A14 1.59537 -0.00049 0.00000 -0.00978 -0.00975 1.58562 A15 2.00152 -0.00032 0.00000 -0.00541 -0.00537 1.99615 A16 1.80416 0.00058 0.00000 0.00500 0.00492 1.80908 A17 1.59560 -0.00049 0.00000 -0.00974 -0.00971 1.58589 A18 1.76390 0.00090 0.00000 0.01447 0.01447 1.77838 A19 2.07409 -0.00009 0.00000 0.00015 0.00016 2.07424 A20 2.08846 -0.00013 0.00000 -0.00024 -0.00033 2.08812 A21 2.00155 -0.00032 0.00000 -0.00539 -0.00536 1.99619 A22 2.12337 0.00040 0.00000 0.00755 0.00752 2.13089 A23 2.05019 -0.00036 0.00000 -0.00520 -0.00520 2.04499 A24 2.05020 -0.00036 0.00000 -0.00522 -0.00522 2.04498 A25 1.80464 0.00057 0.00000 0.00462 0.00456 1.80920 A26 1.59497 -0.00047 0.00000 -0.00951 -0.00949 1.58548 A27 1.76419 0.00091 0.00000 0.01455 0.01455 1.77874 A28 2.07438 -0.00009 0.00000 0.00010 0.00010 2.07448 A29 2.08794 -0.00013 0.00000 0.00003 -0.00007 2.08787 A30 2.00172 -0.00034 0.00000 -0.00557 -0.00554 1.99618 D1 1.13158 -0.00143 0.00000 -0.01463 -0.01464 1.11694 D2 -1.63591 -0.00040 0.00000 -0.00573 -0.00573 -1.64164 D3 3.07283 0.00005 0.00000 0.00702 0.00700 3.07983 D4 0.30534 0.00108 0.00000 0.01592 0.01591 0.32125 D5 -0.59978 -0.00121 0.00000 -0.00616 -0.00615 -0.60593 D6 2.91591 -0.00018 0.00000 0.00274 0.00275 2.91867 D7 -0.00223 0.00001 0.00000 0.00066 0.00066 -0.00157 D8 -2.09890 0.00014 0.00000 0.00254 0.00256 -2.09634 D9 2.16843 0.00049 0.00000 0.00868 0.00876 2.17720 D10 -2.17297 -0.00047 0.00000 -0.00734 -0.00742 -2.18038 D11 2.01355 -0.00033 0.00000 -0.00546 -0.00551 2.00803 D12 -0.00230 0.00001 0.00000 0.00069 0.00069 -0.00162 D13 2.09429 -0.00013 0.00000 -0.00121 -0.00123 2.09306 D14 -0.00239 0.00000 0.00000 0.00068 0.00068 -0.00171 D15 -2.01823 0.00034 0.00000 0.00682 0.00688 -2.01136 D16 -1.12939 0.00143 0.00000 0.01390 0.01392 -1.11548 D17 -3.07107 -0.00005 0.00000 -0.00780 -0.00777 -3.07884 D18 0.60204 0.00116 0.00000 0.00519 0.00519 0.60723 D19 1.63811 0.00040 0.00000 0.00500 0.00500 1.64311 D20 -0.30356 -0.00108 0.00000 -0.01670 -0.01669 -0.32025 D21 -2.91365 0.00013 0.00000 -0.00371 -0.00372 -2.91737 D22 -0.00214 0.00001 0.00000 0.00061 0.00062 -0.00152 D23 2.09433 -0.00013 0.00000 -0.00121 -0.00123 2.09310 D24 -2.17307 -0.00046 0.00000 -0.00722 -0.00730 -2.18037 D25 2.16854 0.00047 0.00000 0.00860 0.00868 2.17721 D26 -2.01817 0.00034 0.00000 0.00677 0.00683 -2.01135 D27 -0.00239 0.00001 0.00000 0.00076 0.00076 -0.00163 D28 -2.09894 0.00014 0.00000 0.00259 0.00261 -2.09632 D29 -0.00247 0.00001 0.00000 0.00077 0.00077 -0.00170 D30 2.01332 -0.00033 0.00000 -0.00525 -0.00530 2.00802 D31 1.13138 -0.00144 0.00000 -0.01449 -0.01450 1.11688 D32 -1.63742 -0.00038 0.00000 -0.00460 -0.00460 -1.64202 D33 -0.60008 -0.00117 0.00000 -0.00595 -0.00594 -0.60602 D34 2.91431 -0.00012 0.00000 0.00394 0.00395 2.91826 D35 3.07297 0.00003 0.00000 0.00694 0.00692 3.07989 D36 0.30417 0.00108 0.00000 0.01682 0.01681 0.32099 D37 -1.12944 0.00144 0.00000 0.01400 0.01401 -1.11542 D38 0.60165 0.00119 0.00000 0.00548 0.00548 0.60714 D39 -3.07147 -0.00005 0.00000 -0.00739 -0.00737 -3.07884 D40 1.63936 0.00038 0.00000 0.00412 0.00412 1.64348 D41 -2.91274 0.00014 0.00000 -0.00440 -0.00441 -2.91715 D42 -0.30268 -0.00110 0.00000 -0.01727 -0.01726 -0.31994 Item Value Threshold Converged? Maximum Force 0.012856 0.000450 NO RMS Force 0.004347 0.000300 NO Maximum Displacement 0.080007 0.001800 NO RMS Displacement 0.028756 0.001200 NO Predicted change in Energy=-2.516498D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092353 -1.220024 -0.177553 2 6 0 -1.422560 -0.001641 0.412079 3 6 0 -1.095033 1.218198 -0.176117 4 6 0 1.092422 1.220040 -0.177755 5 6 0 1.422749 0.001657 0.411805 6 6 0 1.095085 -1.218193 -0.176289 7 1 0 -1.315690 -2.147023 0.343201 8 1 0 -1.607412 -0.002479 1.486645 9 1 0 1.608151 0.002508 1.486274 10 1 0 1.111728 -1.299333 -1.259461 11 1 0 1.319855 -2.143891 0.346173 12 1 0 -1.108035 -1.299341 -1.260883 13 1 0 -1.319688 2.143905 0.346380 14 1 0 -1.112011 1.299334 -1.259288 15 1 0 1.107943 1.299364 -1.261089 16 1 0 1.315943 2.147034 0.342933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393255 0.000000 3 C 2.438223 1.393290 0.000000 4 C 3.275233 2.857542 2.187457 0.000000 5 C 2.857549 2.845311 2.857420 1.393253 0.000000 6 C 2.187439 2.857396 3.276067 2.438234 1.393288 7 H 1.086458 2.149146 3.412198 4.172232 3.481463 8 H 2.125384 1.090350 2.125409 3.399101 3.215149 9 H 3.399357 3.215450 3.398331 2.125407 1.090348 10 H 2.456581 3.301616 3.518720 2.741843 2.140663 11 H 2.635634 3.480577 4.172303 3.412076 2.149016 12 H 1.086343 2.140503 2.741329 3.516029 3.300810 13 H 3.412067 2.149016 1.086466 2.635625 3.480585 14 H 2.741843 2.140665 1.086338 2.456730 3.301746 15 H 3.516058 3.300841 2.457001 1.086345 2.140496 16 H 4.172275 3.481521 2.635328 1.086461 2.149139 6 7 8 9 10 6 C 0.000000 7 H 2.635230 0.000000 8 H 3.398059 2.447782 0.000000 9 H 2.125432 3.804727 3.215567 0.000000 10 H 1.086335 3.029763 4.076354 3.079008 0.000000 11 H 1.086465 2.635549 3.802002 2.447443 1.826104 12 H 2.456963 1.826135 3.078983 4.076684 2.219764 13 H 4.172291 4.290931 2.447438 3.802260 4.510699 14 H 3.518821 3.806157 3.079008 4.076659 3.420247 15 H 2.741359 4.508362 4.076517 3.078969 2.598700 16 H 3.412202 5.036311 3.804536 2.447776 3.806156 11 12 13 14 15 11 H 0.000000 12 H 3.031591 0.000000 13 H 5.035115 3.805790 0.000000 14 H 4.510795 2.598679 1.826089 0.000000 15 H 3.805812 3.415234 3.031600 2.219954 0.000000 16 H 4.290929 4.508370 2.635635 3.029961 1.826116 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 1.092733 -1.219742 0.177725 2 6 0 1.422618 -0.001272 -0.411907 3 6 0 1.094769 1.218480 0.176289 4 6 0 -1.092687 1.219745 0.177927 5 6 0 -1.422692 0.001275 -0.411633 6 6 0 -1.094706 -1.218488 0.176461 7 1 0 1.316315 -2.146682 -0.343029 8 1 0 1.607471 -0.002061 -1.486474 9 1 0 -1.608094 0.002077 -1.486103 10 1 0 -1.111328 -1.299633 1.259633 11 1 0 -1.319231 -2.144246 -0.346001 12 1 0 1.108436 -1.299055 1.261054 13 1 0 1.319180 2.144247 -0.346209 14 1 0 1.111725 1.299621 1.259460 15 1 0 -1.108228 1.299065 1.261261 16 1 0 -1.316452 2.146680 -0.342761 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4485405 3.6079118 2.2985044 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6862221784 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543058342 A.U. after 12 cycles Convg = 0.3680D-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 -0.000327402 -0.000021188 0.000242470 2 6 -0.000817480 0.000001520 -0.000427861 3 6 -0.000326323 0.000024652 0.000242008 4 6 0.000327062 0.000025061 0.000236260 5 6 0.000838402 -0.000006525 -0.000430830 6 6 0.000323673 -0.000018502 0.000243044 7 1 -0.000249544 -0.000379737 0.000114681 8 1 0.000020229 -0.000001725 0.000524050 9 1 -0.000033520 0.000001092 0.000527054 10 1 0.000020894 -0.000054754 -0.000400134 11 1 0.000253639 -0.000384126 0.000104990 12 1 -0.000027136 -0.000065764 -0.000399447 13 1 -0.000251266 0.000383691 0.000106450 14 1 -0.000017412 0.000053402 -0.000399778 15 1 0.000018802 0.000064270 -0.000399025 16 1 0.000247381 0.000378634 0.000116069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838402 RMS 0.000305868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001001546 RMS 0.000249367 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03704 0.00248 0.00747 0.00935 0.01300 Eigenvalues --- 0.01494 0.02540 0.02668 0.03231 0.03333 Eigenvalues --- 0.03976 0.04146 0.04425 0.05093 0.05420 Eigenvalues --- 0.05563 0.05567 0.05663 0.05896 0.06186 Eigenvalues --- 0.07071 0.07250 0.08251 0.11016 0.11043 Eigenvalues --- 0.12226 0.13665 0.18781 0.37753 0.37871 Eigenvalues --- 0.38200 0.38324 0.38580 0.38813 0.38821 Eigenvalues --- 0.38878 0.38884 0.38895 0.40939 0.46145 Eigenvalues --- 0.46424 0.54703 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D6 1 0.56700 -0.56687 -0.12151 0.12131 0.12105 D34 D38 D18 D33 D5 1 -0.12105 -0.11933 0.11918 -0.11901 0.11896 RFO step: Lambda0=8.417486846D-11 Lambda=-5.83074242D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00536633 RMS(Int)= 0.00000866 Iteration 2 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000423 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63287 0.00052 0.00000 0.00017 0.00017 2.63303 R2 4.13366 0.00100 0.00000 0.02928 0.02928 4.16294 R3 2.05311 0.00043 0.00000 0.00107 0.00107 2.05418 R4 2.05289 0.00040 0.00000 0.00102 0.00102 2.05391 R5 2.63294 0.00052 0.00000 0.00012 0.00012 2.63305 R6 2.06046 0.00051 0.00000 0.00150 0.00150 2.06197 R7 4.13369 0.00099 0.00000 0.02926 0.02926 4.16295 R8 2.05312 0.00043 0.00000 0.00105 0.00105 2.05418 R9 2.05288 0.00040 0.00000 0.00103 0.00103 2.05391 R10 2.63287 0.00052 0.00000 0.00017 0.00017 2.63304 R11 2.05290 0.00040 0.00000 0.00101 0.00101 2.05391 R12 2.05311 0.00043 0.00000 0.00106 0.00106 2.05418 R13 2.63293 0.00052 0.00000 0.00012 0.00012 2.63305 R14 2.06046 0.00051 0.00000 0.00151 0.00151 2.06197 R15 2.05287 0.00040 0.00000 0.00103 0.00103 2.05391 R16 2.05312 0.00043 0.00000 0.00106 0.00106 2.05418 A1 1.80907 0.00009 0.00000 -0.00219 -0.00218 1.80689 A2 2.08814 -0.00003 0.00000 0.00124 0.00124 2.08938 A3 2.07426 -0.00001 0.00000 0.00137 0.00136 2.07561 A4 1.77828 0.00013 0.00000 0.00100 0.00100 1.77928 A5 1.58587 -0.00010 0.00000 -0.00510 -0.00509 1.58078 A6 1.99623 -0.00003 0.00000 0.00059 0.00058 1.99682 A7 2.13087 0.00000 0.00000 0.00275 0.00275 2.13361 A8 2.04495 -0.00002 0.00000 -0.00045 -0.00045 2.04450 A9 2.04494 -0.00002 0.00000 -0.00044 -0.00044 2.04450 A10 1.80918 0.00009 0.00000 -0.00229 -0.00228 1.80689 A11 2.08786 -0.00003 0.00000 0.00149 0.00149 2.08935 A12 2.07447 -0.00001 0.00000 0.00116 0.00115 2.07562 A13 1.77871 0.00013 0.00000 0.00066 0.00066 1.77937 A14 1.58562 -0.00010 0.00000 -0.00488 -0.00488 1.58074 A15 1.99615 -0.00003 0.00000 0.00066 0.00065 1.99680 A16 1.80908 0.00009 0.00000 -0.00220 -0.00220 1.80688 A17 1.58589 -0.00010 0.00000 -0.00511 -0.00511 1.58079 A18 1.77838 0.00013 0.00000 0.00092 0.00092 1.77929 A19 2.07424 -0.00001 0.00000 0.00138 0.00137 2.07561 A20 2.08812 -0.00003 0.00000 0.00125 0.00125 2.08937 A21 1.99619 -0.00003 0.00000 0.00063 0.00062 1.99681 A22 2.13089 0.00000 0.00000 0.00273 0.00273 2.13362 A23 2.04499 -0.00002 0.00000 -0.00049 -0.00050 2.04450 A24 2.04498 -0.00002 0.00000 -0.00048 -0.00049 2.04450 A25 1.80920 0.00009 0.00000 -0.00231 -0.00230 1.80689 A26 1.58548 -0.00010 0.00000 -0.00475 -0.00475 1.58073 A27 1.77874 0.00013 0.00000 0.00063 0.00063 1.77937 A28 2.07448 -0.00001 0.00000 0.00116 0.00115 2.07563 A29 2.08787 -0.00003 0.00000 0.00149 0.00148 2.08935 A30 1.99618 -0.00003 0.00000 0.00062 0.00062 1.99680 D1 1.11694 -0.00019 0.00000 0.00255 0.00255 1.11949 D2 -1.64164 -0.00006 0.00000 -0.00280 -0.00280 -1.64444 D3 3.07983 0.00003 0.00000 0.00285 0.00285 3.08268 D4 0.32125 0.00015 0.00000 -0.00250 -0.00250 0.31875 D5 -0.60593 -0.00012 0.00000 0.00945 0.00945 -0.59648 D6 2.91867 0.00000 0.00000 0.00410 0.00410 2.92277 D7 -0.00157 0.00000 0.00000 0.00135 0.00135 -0.00022 D8 -2.09634 0.00003 0.00000 0.00187 0.00187 -2.09447 D9 2.17720 0.00007 0.00000 0.00230 0.00230 2.17949 D10 -2.18038 -0.00006 0.00000 0.00046 0.00046 -2.17992 D11 2.00803 -0.00003 0.00000 0.00098 0.00098 2.00901 D12 -0.00162 0.00000 0.00000 0.00141 0.00141 -0.00021 D13 2.09306 -0.00002 0.00000 0.00096 0.00096 2.09402 D14 -0.00171 0.00000 0.00000 0.00148 0.00148 -0.00022 D15 -2.01136 0.00004 0.00000 0.00191 0.00191 -2.00945 D16 -1.11548 0.00018 0.00000 -0.00380 -0.00380 -1.11928 D17 -3.07884 -0.00003 0.00000 -0.00374 -0.00373 -3.08257 D18 0.60723 0.00011 0.00000 -0.01058 -0.01058 0.59665 D19 1.64311 0.00006 0.00000 0.00154 0.00154 1.64465 D20 -0.32025 -0.00015 0.00000 0.00161 0.00161 -0.31864 D21 -2.91737 -0.00001 0.00000 -0.00523 -0.00523 -2.92260 D22 -0.00152 0.00000 0.00000 0.00131 0.00131 -0.00022 D23 2.09310 -0.00002 0.00000 0.00092 0.00093 2.09403 D24 -2.18037 -0.00006 0.00000 0.00044 0.00045 -2.17992 D25 2.17721 0.00007 0.00000 0.00229 0.00228 2.17950 D26 -2.01135 0.00004 0.00000 0.00190 0.00190 -2.00944 D27 -0.00163 0.00000 0.00000 0.00142 0.00142 -0.00020 D28 -2.09632 0.00003 0.00000 0.00187 0.00186 -2.09447 D29 -0.00170 0.00000 0.00000 0.00148 0.00148 -0.00022 D30 2.00802 -0.00003 0.00000 0.00100 0.00100 2.00902 D31 1.11688 -0.00019 0.00000 0.00261 0.00261 1.11949 D32 -1.64202 -0.00006 0.00000 -0.00243 -0.00243 -1.64445 D33 -0.60602 -0.00012 0.00000 0.00953 0.00953 -0.59649 D34 2.91826 0.00001 0.00000 0.00449 0.00450 2.92276 D35 3.07989 0.00002 0.00000 0.00280 0.00280 3.08269 D36 0.32099 0.00015 0.00000 -0.00223 -0.00224 0.31875 D37 -1.11542 0.00019 0.00000 -0.00386 -0.00386 -1.11928 D38 0.60714 0.00012 0.00000 -0.01050 -0.01050 0.59664 D39 -3.07884 -0.00003 0.00000 -0.00374 -0.00374 -3.08258 D40 1.64348 0.00006 0.00000 0.00117 0.00118 1.64466 D41 -2.91715 -0.00001 0.00000 -0.00546 -0.00546 -2.92261 D42 -0.31994 -0.00016 0.00000 0.00130 0.00130 -0.31864 Item Value Threshold Converged? Maximum Force 0.001002 0.000450 NO RMS Force 0.000249 0.000300 YES Maximum Displacement 0.016906 0.001800 NO RMS Displacement 0.005369 0.001200 NO Predicted change in Energy=-2.922777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.100147 -1.221193 -0.176718 2 6 0 -1.427262 -0.001481 0.412097 3 6 0 -1.102682 1.219009 -0.176528 4 6 0 1.100256 1.221208 -0.176981 5 6 0 1.427497 0.001499 0.411771 6 6 0 1.102783 -1.218997 -0.176762 7 1 0 -1.324204 -2.148396 0.344542 8 1 0 -1.613134 -0.001760 1.487294 9 1 0 1.613614 0.001790 1.486927 10 1 0 1.113633 -1.299373 -1.260612 11 1 0 1.328801 -2.145628 0.344672 12 1 0 -1.110937 -1.301346 -1.260586 13 1 0 -1.328584 2.145646 0.344946 14 1 0 -1.113790 1.299369 -1.260377 15 1 0 1.110810 1.301352 -1.260852 16 1 0 1.324440 2.148414 0.344220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393342 0.000000 3 C 2.440203 1.393351 0.000000 4 C 3.287415 2.868854 2.202940 0.000000 5 C 2.868847 2.854760 2.868839 1.393343 0.000000 6 C 2.202932 2.868837 3.287546 2.440207 1.393349 7 H 1.087023 2.150449 3.414675 4.183805 3.492625 8 H 2.125819 1.091146 2.125828 3.409978 3.225244 9 H 3.409971 3.225243 3.409835 2.125819 1.091146 10 H 2.466123 3.307358 3.525555 2.743677 2.141879 11 H 2.650701 3.492534 4.183843 3.414665 2.150441 12 H 1.086881 2.141863 2.743618 3.525174 3.307239 13 H 3.414662 2.150442 1.087024 2.650709 3.492537 14 H 2.743672 2.141878 1.086881 2.466142 3.307369 15 H 3.525182 3.307255 2.466189 1.086881 2.141863 16 H 4.183808 3.492638 2.650641 1.087023 2.150448 6 7 8 9 10 6 C 0.000000 7 H 2.650624 0.000000 8 H 3.409832 2.448961 0.000000 9 H 2.125825 3.815641 3.226750 0.000000 10 H 1.086880 3.039804 4.082896 3.080905 0.000000 11 H 1.087024 2.653007 3.815329 2.448932 1.827397 12 H 2.466173 1.827406 3.080904 4.082911 2.224570 13 H 4.183844 4.294045 2.448935 3.815333 4.517786 14 H 3.525562 3.808822 3.080906 4.082906 3.422699 15 H 2.743625 4.517449 4.082926 3.080903 2.600726 16 H 3.414676 5.047563 3.815654 2.448959 3.808827 11 12 13 14 15 11 H 0.000000 12 H 3.040063 0.000000 13 H 5.047447 3.808787 0.000000 14 H 4.517791 2.600717 1.827397 0.000000 15 H 3.808792 3.422016 3.040076 2.224601 0.000000 16 H 4.294044 4.517444 2.653025 3.039831 1.827405 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 1.101316 -1.220211 0.176967 2 6 0 1.427334 -0.000207 -0.411848 3 6 0 1.101659 1.219992 0.176777 4 6 0 -1.101280 1.220212 0.177230 5 6 0 -1.427426 0.000210 -0.411522 6 6 0 -1.101616 -1.219995 0.177011 7 1 0 1.326205 -2.147213 -0.344293 8 1 0 1.613207 -0.000319 -1.487045 9 1 0 -1.613543 0.000333 -1.486678 10 1 0 -1.112393 -1.300380 1.260861 11 1 0 -1.326801 -2.146828 -0.344423 12 1 0 1.112177 -1.300355 1.260835 13 1 0 1.326728 2.146831 -0.344697 14 1 0 1.112695 1.300362 1.260626 15 1 0 -1.111906 1.300346 1.261101 16 1 0 -1.326297 2.147216 -0.343971 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4423650 3.5748843 2.2835197 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.2331133798 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543091916 A.U. after 9 cycles Convg = 0.2062D-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 -0.000089391 0.000005715 0.000013627 2 6 -0.000130736 0.000003732 -0.000015176 3 6 -0.000090874 -0.000010717 0.000012128 4 6 0.000089872 -0.000006949 0.000013402 5 6 0.000131099 -0.000001766 -0.000014596 6 6 0.000090292 0.000009927 0.000011342 7 1 -0.000027979 0.000020401 -0.000012980 8 1 0.000007267 -0.000000020 -0.000010714 9 1 -0.000007230 0.000000076 -0.000010653 10 1 0.000013569 0.000002840 0.000012900 11 1 0.000027070 0.000020219 -0.000012965 12 1 -0.000014134 0.000001805 0.000013212 13 1 -0.000027004 -0.000020209 -0.000013050 14 1 -0.000012584 -0.000002857 0.000013092 15 1 0.000013356 -0.000001747 0.000013192 16 1 0.000027408 -0.000020449 -0.000012763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131099 RMS 0.000039590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000193177 RMS 0.000033879 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03704 0.00250 0.00747 0.00878 0.01300 Eigenvalues --- 0.01497 0.02540 0.02668 0.03222 0.03333 Eigenvalues --- 0.03976 0.04146 0.04425 0.05093 0.05420 Eigenvalues --- 0.05503 0.05568 0.05663 0.05893 0.06186 Eigenvalues --- 0.06858 0.07250 0.08022 0.11016 0.11043 Eigenvalues --- 0.12227 0.13665 0.18693 0.37753 0.37877 Eigenvalues --- 0.38200 0.38324 0.38580 0.38813 0.38828 Eigenvalues --- 0.38878 0.38884 0.38896 0.40939 0.46143 Eigenvalues --- 0.46423 0.54706 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D6 1 0.56698 -0.56688 -0.12172 0.12151 0.12126 D34 D38 D18 D33 D5 1 -0.12126 -0.11958 0.11943 -0.11925 0.11920 RFO step: Lambda0=8.029688026D-14 Lambda=-2.22313413D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00124936 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63303 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R2 4.16294 0.00019 0.00000 0.00699 0.00699 4.16993 R3 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R4 2.05391 -0.00001 0.00000 -0.00006 -0.00006 2.05385 R5 2.63305 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R6 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R7 4.16295 0.00019 0.00000 0.00698 0.00698 4.16993 R8 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 R9 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R10 2.63304 -0.00002 0.00000 -0.00021 -0.00021 2.63283 R11 2.05391 -0.00001 0.00000 -0.00006 -0.00006 2.05385 R12 2.05418 -0.00002 0.00000 -0.00006 -0.00006 2.05411 R13 2.63305 -0.00002 0.00000 -0.00022 -0.00022 2.63283 R14 2.06197 -0.00001 0.00000 -0.00002 -0.00002 2.06195 R15 2.05391 -0.00001 0.00000 -0.00005 -0.00005 2.05385 R16 2.05418 -0.00002 0.00000 -0.00007 -0.00007 2.05411 A1 1.80689 0.00003 0.00000 -0.00055 -0.00055 1.80634 A2 2.08938 -0.00001 0.00000 0.00021 0.00021 2.08958 A3 2.07561 -0.00001 0.00000 0.00027 0.00027 2.07588 A4 1.77928 0.00002 0.00000 0.00015 0.00015 1.77943 A5 1.58078 -0.00001 0.00000 -0.00111 -0.00111 1.57966 A6 1.99682 0.00000 0.00000 0.00029 0.00029 1.99711 A7 2.13361 -0.00005 0.00000 0.00040 0.00040 2.13402 A8 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A9 2.04450 0.00002 0.00000 0.00008 0.00008 2.04458 A10 1.80689 0.00003 0.00000 -0.00056 -0.00055 1.80634 A11 2.08935 -0.00002 0.00000 0.00024 0.00024 2.08959 A12 2.07562 0.00000 0.00000 0.00025 0.00025 2.07588 A13 1.77937 0.00002 0.00000 0.00006 0.00006 1.77943 A14 1.58074 -0.00001 0.00000 -0.00107 -0.00107 1.57967 A15 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 A16 1.80688 0.00003 0.00000 -0.00055 -0.00055 1.80634 A17 1.58079 -0.00001 0.00000 -0.00112 -0.00112 1.57966 A18 1.77929 0.00002 0.00000 0.00014 0.00014 1.77943 A19 2.07561 -0.00001 0.00000 0.00027 0.00027 2.07588 A20 2.08937 -0.00001 0.00000 0.00021 0.00021 2.08958 A21 1.99681 0.00000 0.00000 0.00030 0.00030 1.99711 A22 2.13362 -0.00005 0.00000 0.00040 0.00040 2.13402 A23 2.04450 0.00002 0.00000 0.00009 0.00008 2.04458 A24 2.04450 0.00002 0.00000 0.00009 0.00008 2.04458 A25 1.80689 0.00003 0.00000 -0.00056 -0.00056 1.80634 A26 1.58073 -0.00001 0.00000 -0.00106 -0.00106 1.57967 A27 1.77937 0.00002 0.00000 0.00006 0.00006 1.77943 A28 2.07563 -0.00001 0.00000 0.00025 0.00025 2.07588 A29 2.08935 -0.00002 0.00000 0.00023 0.00023 2.08959 A30 1.99680 0.00000 0.00000 0.00031 0.00031 1.99711 D1 1.11949 -0.00003 0.00000 0.00083 0.00083 1.12032 D2 -1.64444 -0.00001 0.00000 -0.00089 -0.00089 -1.64534 D3 3.08268 0.00001 0.00000 0.00073 0.00073 3.08341 D4 0.31875 0.00003 0.00000 -0.00100 -0.00100 0.31775 D5 -0.59648 -0.00003 0.00000 0.00239 0.00239 -0.59409 D6 2.92277 -0.00001 0.00000 0.00067 0.00067 2.92344 D7 -0.00022 0.00000 0.00000 0.00024 0.00024 0.00002 D8 -2.09447 0.00001 0.00000 0.00036 0.00036 -2.09411 D9 2.17949 0.00000 0.00000 0.00029 0.00029 2.17978 D10 -2.17992 0.00000 0.00000 0.00017 0.00017 -2.17975 D11 2.00901 0.00000 0.00000 0.00029 0.00029 2.00931 D12 -0.00021 0.00000 0.00000 0.00022 0.00022 0.00001 D13 2.09402 0.00000 0.00000 0.00012 0.00012 2.09414 D14 -0.00022 0.00000 0.00000 0.00024 0.00024 0.00002 D15 -2.00945 0.00000 0.00000 0.00017 0.00017 -2.00928 D16 -1.11928 0.00003 0.00000 -0.00106 -0.00106 -1.12034 D17 -3.08257 -0.00001 0.00000 -0.00085 -0.00085 -3.08342 D18 0.59665 0.00003 0.00000 -0.00258 -0.00258 0.59407 D19 1.64465 0.00001 0.00000 0.00067 0.00067 1.64532 D20 -0.31864 -0.00003 0.00000 0.00087 0.00087 -0.31776 D21 -2.92260 0.00001 0.00000 -0.00085 -0.00085 -2.92345 D22 -0.00022 0.00000 0.00000 0.00023 0.00023 0.00002 D23 2.09403 0.00000 0.00000 0.00012 0.00012 2.09415 D24 -2.17992 0.00000 0.00000 0.00017 0.00017 -2.17975 D25 2.17950 0.00000 0.00000 0.00029 0.00029 2.17978 D26 -2.00944 0.00000 0.00000 0.00017 0.00017 -2.00927 D27 -0.00020 0.00000 0.00000 0.00022 0.00022 0.00002 D28 -2.09447 0.00001 0.00000 0.00035 0.00035 -2.09411 D29 -0.00022 0.00000 0.00000 0.00024 0.00024 0.00002 D30 2.00902 0.00000 0.00000 0.00029 0.00029 2.00931 D31 1.11949 -0.00003 0.00000 0.00084 0.00084 1.12032 D32 -1.64445 -0.00001 0.00000 -0.00089 -0.00089 -1.64534 D33 -0.59649 -0.00003 0.00000 0.00240 0.00240 -0.59409 D34 2.92276 -0.00001 0.00000 0.00068 0.00068 2.92344 D35 3.08269 0.00001 0.00000 0.00072 0.00072 3.08341 D36 0.31875 0.00003 0.00000 -0.00100 -0.00100 0.31775 D37 -1.11928 0.00003 0.00000 -0.00106 -0.00106 -1.12034 D38 0.59664 0.00003 0.00000 -0.00256 -0.00256 0.59407 D39 -3.08258 -0.00001 0.00000 -0.00085 -0.00085 -3.08342 D40 1.64466 0.00001 0.00000 0.00066 0.00066 1.64532 D41 -2.92261 0.00001 0.00000 -0.00084 -0.00084 -2.92345 D42 -0.31864 -0.00003 0.00000 0.00088 0.00088 -0.31776 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.003732 0.001800 NO RMS Displacement 0.001249 0.001200 NO Predicted change in Energy=-1.111566D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102010 -1.221267 -0.176588 2 6 0 -1.428335 -0.001457 0.412201 3 6 0 -1.104517 1.219007 -0.176616 4 6 0 1.102116 1.221281 -0.176852 5 6 0 1.428573 0.001476 0.411876 6 6 0 1.104622 -1.218995 -0.176853 7 1 0 -1.326133 -2.148415 0.344671 8 1 0 -1.614698 -0.001636 1.487306 9 1 0 1.615178 0.001667 1.486939 10 1 0 1.114215 -1.299062 -1.260709 11 1 0 1.330776 -2.145688 0.344337 12 1 0 -1.111695 -1.301371 -1.260440 13 1 0 -1.330555 2.145707 0.344613 14 1 0 -1.114356 1.299059 -1.260471 15 1 0 1.111556 1.301375 -1.260707 16 1 0 1.326356 2.148433 0.344348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393232 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290017 2.871455 2.206634 0.000000 5 C 2.871453 2.856910 2.871454 1.393233 0.000000 6 C 2.206633 2.871455 3.290007 2.440277 1.393233 7 H 1.086989 2.150450 3.414731 4.186075 3.494990 8 H 2.125768 1.091137 2.125768 3.412626 3.227701 9 H 3.412623 3.227699 3.412634 2.125768 1.091137 10 H 2.468405 3.308621 3.526854 2.743542 2.141907 11 H 2.654122 3.495000 4.186074 3.414733 2.150451 12 H 1.086852 2.141907 2.743543 3.526882 3.308628 13 H 3.414732 2.150451 1.086989 2.654124 3.495001 14 H 2.743538 2.141906 1.086852 2.468406 3.308618 15 H 3.526884 3.308632 2.468404 1.086852 2.141908 16 H 4.186074 3.494990 2.654125 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654124 0.000000 8 H 3.412636 2.448989 0.000000 9 H 2.125768 3.818237 3.229877 0.000000 10 H 1.086852 3.042029 4.084344 3.080979 0.000000 11 H 1.086989 2.656910 3.818265 2.448991 1.827525 12 H 2.468402 1.827525 3.080978 4.084340 2.225911 13 H 4.186075 4.294124 2.448992 3.818266 4.518893 14 H 3.526852 3.808728 3.080978 4.084341 3.422976 15 H 2.743547 4.518918 4.084345 3.080979 2.600439 16 H 3.414731 5.049614 3.818239 2.448987 3.808732 11 12 13 14 15 11 H 0.000000 12 H 3.042014 0.000000 13 H 5.049628 3.808732 0.000000 14 H 4.518889 2.600432 1.827525 0.000000 15 H 3.808735 3.423030 3.042015 2.225913 0.000000 16 H 4.294123 4.518915 2.656912 3.042031 1.827525 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 1.103348 -1.220131 0.176868 2 6 0 1.428409 0.000016 -0.411921 3 6 0 1.103325 1.220144 0.176897 4 6 0 -1.103309 1.220130 0.177132 5 6 0 -1.428501 -0.000012 -0.411596 6 6 0 -1.103285 -1.220146 0.177134 7 1 0 1.328431 -2.147047 -0.344390 8 1 0 1.614771 0.000030 -1.487025 9 1 0 -1.615106 -0.000014 -1.486658 10 1 0 -1.112795 -1.300224 1.260990 11 1 0 -1.328479 -2.147073 -0.344057 12 1 0 1.113116 -1.300225 1.260720 13 1 0 1.328402 2.147077 -0.344333 14 1 0 1.113081 1.300206 1.260752 15 1 0 -1.112832 1.300215 1.260987 16 1 0 -1.328510 2.147050 -0.344068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421874 3.5671250 2.2803295 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1459224930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 7 cycles Convg = 0.8778D-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 -0.000003987 -0.000001390 -0.000002315 2 6 -0.000007739 0.000000249 0.000007751 3 6 -0.000004334 0.000000945 -0.000002267 4 6 0.000004151 0.000001123 -0.000002120 5 6 0.000007577 -0.000000035 0.000007642 6 6 0.000004367 -0.000001064 -0.000002248 7 1 0.000000024 0.000006085 -0.000003022 8 1 0.000001535 0.000000043 -0.000008549 9 1 -0.000001566 -0.000000015 -0.000008587 10 1 0.000001578 0.000000522 0.000005659 11 1 -0.000000218 0.000006103 -0.000002867 12 1 -0.000001493 0.000000621 0.000005597 13 1 0.000000230 -0.000006052 -0.000002850 14 1 -0.000001528 -0.000000505 0.000005583 15 1 0.000001462 -0.000000607 0.000005582 16 1 -0.000000059 -0.000006022 -0.000002988 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008587 RMS 0.000004086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008739 RMS 0.000003009 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03704 0.00252 0.00747 0.00884 0.01300 Eigenvalues --- 0.01496 0.02540 0.02668 0.03222 0.03333 Eigenvalues --- 0.03976 0.04146 0.04425 0.05093 0.05420 Eigenvalues --- 0.05507 0.05568 0.05663 0.05894 0.06186 Eigenvalues --- 0.06884 0.07250 0.08040 0.11016 0.11042 Eigenvalues --- 0.12227 0.13665 0.18699 0.37753 0.37867 Eigenvalues --- 0.38200 0.38324 0.38580 0.38812 0.38813 Eigenvalues --- 0.38878 0.38884 0.38888 0.40939 0.46143 Eigenvalues --- 0.46423 0.54686 Eigenvectors required to have negative eigenvalues: R2 R7 D41 D21 D6 1 0.56694 -0.56689 -0.12176 0.12155 0.12130 D34 D38 D18 D33 D5 1 -0.12129 -0.11963 0.11948 -0.11931 0.11925 RFO step: Lambda0=1.934910565D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005256 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 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R7 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00002 -0.00002 2.06193 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77943 A5 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77943 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A30 1.99711 0.00000 0.00000 0.00002 0.00002 1.99713 D1 1.12032 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64534 0.00000 0.00000 -0.00002 -0.00002 -1.64536 D3 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D4 0.31775 0.00000 0.00000 -0.00004 -0.00004 0.31771 D5 -0.59409 0.00000 0.00000 0.00010 0.00010 -0.59399 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 -2.09411 0.00000 0.00000 -0.00001 -0.00001 -2.09412 D9 2.17978 0.00000 0.00000 -0.00001 -0.00001 2.17976 D10 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D11 2.00931 0.00000 0.00000 0.00000 0.00000 2.00930 D12 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D13 2.09414 0.00000 0.00000 -0.00002 -0.00002 2.09413 D14 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 D15 -2.00928 0.00000 0.00000 -0.00002 -0.00002 -2.00930 D16 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00002 -0.00002 -3.08345 D18 0.59407 0.00000 0.00000 -0.00009 -0.00009 0.59398 D19 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D20 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D21 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D22 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D23 2.09415 0.00000 0.00000 -0.00001 -0.00001 2.09413 D24 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17975 D25 2.17978 0.00000 0.00000 -0.00001 -0.00001 2.17977 D26 -2.00927 0.00000 0.00000 -0.00002 -0.00002 -2.00929 D27 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D28 -2.09411 0.00000 0.00000 -0.00001 -0.00001 -2.09412 D29 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D30 2.00931 0.00000 0.00000 0.00000 0.00000 2.00931 D31 1.12032 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64534 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59409 0.00000 0.00000 0.00010 0.00010 -0.59399 D34 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D35 3.08341 0.00000 0.00000 0.00004 0.00004 3.08344 D36 0.31775 0.00000 0.00000 -0.00004 -0.00004 0.31771 D37 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D38 0.59407 0.00000 0.00000 -0.00009 -0.00009 0.59398 D39 -3.08342 0.00000 0.00000 -0.00003 -0.00003 -3.08345 D40 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D41 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-2.694124D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4956 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7245 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9391 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5082 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4955 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5081 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9538 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9393 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7243 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2702 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1458 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1458 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5083 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9536 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7245 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1899 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2708 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6664 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2057 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0386 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5007 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9839 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8921 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8904 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1248 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0008 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9857 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0009 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1231 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1908 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6672 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0378 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.27 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2065 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5015 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.001 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9858 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8902 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8923 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1228 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0011 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9837 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0012 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1251 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1899 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2708 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0386 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5007 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6663 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2057 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1908 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0378 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6671 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2699 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5015 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.102010 -1.221267 -0.176588 2 6 0 -1.428335 -0.001457 0.412201 3 6 0 -1.104517 1.219007 -0.176616 4 6 0 1.102116 1.221281 -0.176852 5 6 0 1.428573 0.001476 0.411876 6 6 0 1.104622 -1.218995 -0.176853 7 1 0 -1.326133 -2.148415 0.344671 8 1 0 -1.614698 -0.001636 1.487306 9 1 0 1.615178 0.001667 1.486939 10 1 0 1.114215 -1.299062 -1.260709 11 1 0 1.330776 -2.145688 0.344337 12 1 0 -1.111695 -1.301371 -1.260440 13 1 0 -1.330555 2.145707 0.344613 14 1 0 -1.114356 1.299059 -1.260471 15 1 0 1.111556 1.301375 -1.260707 16 1 0 1.326356 2.148433 0.344348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393232 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290017 2.871455 2.206634 0.000000 5 C 2.871453 2.856910 2.871454 1.393233 0.000000 6 C 2.206633 2.871455 3.290007 2.440277 1.393233 7 H 1.086989 2.150450 3.414731 4.186075 3.494990 8 H 2.125768 1.091137 2.125768 3.412626 3.227701 9 H 3.412623 3.227699 3.412634 2.125768 1.091137 10 H 2.468405 3.308621 3.526854 2.743542 2.141907 11 H 2.654122 3.495000 4.186074 3.414733 2.150451 12 H 1.086852 2.141907 2.743543 3.526882 3.308628 13 H 3.414732 2.150451 1.086989 2.654124 3.495001 14 H 2.743538 2.141906 1.086852 2.468406 3.308618 15 H 3.526884 3.308632 2.468404 1.086852 2.141908 16 H 4.186074 3.494990 2.654125 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654124 0.000000 8 H 3.412636 2.448989 0.000000 9 H 2.125768 3.818237 3.229877 0.000000 10 H 1.086852 3.042029 4.084344 3.080979 0.000000 11 H 1.086989 2.656910 3.818265 2.448991 1.827525 12 H 2.468402 1.827525 3.080978 4.084340 2.225911 13 H 4.186075 4.294124 2.448992 3.818266 4.518893 14 H 3.526852 3.808728 3.080978 4.084341 3.422976 15 H 2.743547 4.518918 4.084345 3.080979 2.600439 16 H 3.414731 5.049614 3.818239 2.448987 3.808732 11 12 13 14 15 11 H 0.000000 12 H 3.042014 0.000000 13 H 5.049628 3.808732 0.000000 14 H 4.518889 2.600432 1.827525 0.000000 15 H 3.808735 3.423030 3.042015 2.225913 0.000000 16 H 4.294123 4.518915 2.656912 3.042031 1.827525 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 1.103348 -1.220131 0.176868 2 6 0 1.428409 0.000016 -0.411921 3 6 0 1.103325 1.220144 0.176897 4 6 0 -1.103309 1.220130 0.177132 5 6 0 -1.428501 -0.000012 -0.411596 6 6 0 -1.103285 -1.220146 0.177134 7 1 0 1.328431 -2.147047 -0.344390 8 1 0 1.614771 0.000030 -1.487025 9 1 0 -1.615106 -0.000014 -1.486658 10 1 0 -1.112795 -1.300224 1.260990 11 1 0 -1.328479 -2.147073 -0.344057 12 1 0 1.113116 -1.300225 1.260720 13 1 0 1.328402 2.147077 -0.344333 14 1 0 1.113081 1.300206 1.260752 15 1 0 -1.112832 1.300215 1.260987 16 1 0 -1.328510 2.147050 -0.344068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421874 3.5671250 2.2803295 ********************************************************************** 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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53250 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092617 0.566544 -0.042817 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723793 0.566545 -0.023315 -0.041569 -0.023315 3 C -0.042817 0.566545 5.092617 0.107708 -0.023315 -0.021190 4 C -0.021191 -0.023315 0.107708 5.092618 0.566544 -0.042817 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566545 6 C 0.107708 -0.023315 -0.021190 -0.042817 0.566545 5.092616 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000375 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035403 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000375 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035403 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000375 -0.035403 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001129 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000375 -0.001341 -0.035403 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken atomic charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338320 5 C -0.020186 6 C -0.338319 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145584 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145584 15 H 0.145585 16 H 0.144298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048436 2 C 0.096873 3 C -0.048437 4 C -0.048437 5 C 0.096873 6 C -0.048436 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.5376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0008 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0008 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.0000 ZZZ= 1.2144 XYY= -0.0002 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0007 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1343 YYYY= -319.1244 ZZZZ= -94.8291 XXXY= -0.0003 XXXZ= 0.0226 YYYX= 0.0001 YYYZ= -0.0006 ZZZX= 0.0162 ZZZY= -0.0006 XXYY= -119.4766 XXZZ= -79.0152 YYZZ= -70.2661 XXYZ= -0.0002 YYXZ= 0.0056 ZZXY= -0.0001 N-N= 2.251459224930D+02 E-N=-9.924392382000D+02 KE= 2.321693690717D+02 1|1|UNPC-CHWS-121|FTS|RB3LYP|6-31G(d)|C6H10|CMA209|07-Feb-2013|0||# op t=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity||boat_631g d||0,1|C,-1.1020100752,-1.2212668967,-0.1765875823|C,-1.4283352473,-0. 0014571256,0.4122014158|C,-1.1045167708,1.2190068849,-0.1766162839|C,1 .1021157495,1.2212805277,-0.1768516207|C,1.4285731636,0.0014762237,0.4 118764528|C,1.104621576,-1.2189948334,-0.1768533089|H,-1.3261325095,-2 .1484153021,0.3446708895|H,-1.6146976438,-0.0016360294,1.4873056524|H, 1.6151778558,0.0016671621,1.4869388884|H,1.1142148975,-1.2990622785,-1 .2607094225|H,1.3307759955,-2.1456876203,0.3443374355|H,-1.111695382,- 1.3013709593,-1.2604399575|H,-1.3305545289,2.1457065242,0.3446130065|H ,-1.1143556366,1.2990593531,-1.2604712028|H,1.1115561866,1.3013750363, -1.2607069329|H,1.3263561896,2.1484334033,0.3443479805||Version=EM64W- G09RevC.01|State=1-A|HF=-234.5430931|RMSD=8.778e-009|RMSF=4.086e-006|D ipole=-0.0000028,-0.0000027,-0.024124|Quadrupole=-3.4171574,1.7245357, 1.6926217,-0.0052972,0.0005782,0.0000005|PG=C01 [X(C6H10)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 11 minutes 53.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 16:09:11 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Chair Boat\boat_ts_631gd.chk ---------- boat_631gd ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1020100752,-1.2212668967,-0.1765875823 C,0,-1.4283352473,-0.0014571256,0.4122014158 C,0,-1.1045167708,1.2190068849,-0.1766162839 C,0,1.1021157495,1.2212805277,-0.1768516207 C,0,1.4285731636,0.0014762237,0.4118764528 C,0,1.104621576,-1.2189948334,-0.1768533089 H,0,-1.3261325095,-2.1484153021,0.3446708895 H,0,-1.6146976438,-0.0016360294,1.4873056524 H,0,1.6151778558,0.0016671621,1.4869388884 H,0,1.1142148975,-1.2990622785,-1.2607094225 H,0,1.3307759955,-2.1456876203,0.3443374355 H,0,-1.111695382,-1.3013709593,-1.2604399575 H,0,-1.3305545289,2.1457065242,0.3446130065 H,0,-1.1143556366,1.2990593531,-1.2604712028 H,0,1.1115561866,1.3013750363,-1.2607069329 H,0,1.3263561896,2.1484334033,0.3443479805 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2066 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.087 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0869 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3932 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0911 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.2066 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.087 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0869 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0869 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.087 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3932 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0911 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.4956 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.7244 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.9392 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.9538 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 90.5081 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.426 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.2701 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.1459 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.4956 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.7245 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.9391 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.9537 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 90.5082 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.426 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.4955 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 90.5081 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.9538 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.9393 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.7243 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.426 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.2702 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.1458 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.1458 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.4955 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 90.5083 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.9536 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.9392 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.7245 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.426 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.1899 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -94.2708 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.6664 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.2057 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.0386 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 167.5007 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0009 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -119.9839 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.8921 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.8904 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.1248 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 0.0008 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 119.9857 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 0.0009 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.1231 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.1908 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.6672 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.0378 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 94.27 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.2065 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -167.5015 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 0.001 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 119.9858 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.8902 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.8923 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.1228 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 0.0011 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -119.9837 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 0.0012 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.1251 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.1899 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -94.2708 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.0386 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 167.5007 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.6663 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.2057 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.1908 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.0378 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.6671 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 94.2699 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -167.5015 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.2064 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 -1.102010 -1.221267 -0.176588 2 6 0 -1.428335 -0.001457 0.412201 3 6 0 -1.104517 1.219007 -0.176616 4 6 0 1.102116 1.221281 -0.176852 5 6 0 1.428573 0.001476 0.411876 6 6 0 1.104622 -1.218995 -0.176853 7 1 0 -1.326133 -2.148415 0.344671 8 1 0 -1.614698 -0.001636 1.487306 9 1 0 1.615178 0.001667 1.486939 10 1 0 1.114215 -1.299062 -1.260709 11 1 0 1.330776 -2.145688 0.344337 12 1 0 -1.111695 -1.301371 -1.260440 13 1 0 -1.330555 2.145707 0.344613 14 1 0 -1.114356 1.299059 -1.260471 15 1 0 1.111556 1.301375 -1.260707 16 1 0 1.326356 2.148433 0.344348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393232 0.000000 3 C 2.440275 1.393233 0.000000 4 C 3.290017 2.871455 2.206634 0.000000 5 C 2.871453 2.856910 2.871454 1.393233 0.000000 6 C 2.206633 2.871455 3.290007 2.440277 1.393233 7 H 1.086989 2.150450 3.414731 4.186075 3.494990 8 H 2.125768 1.091137 2.125768 3.412626 3.227701 9 H 3.412623 3.227699 3.412634 2.125768 1.091137 10 H 2.468405 3.308621 3.526854 2.743542 2.141907 11 H 2.654122 3.495000 4.186074 3.414733 2.150451 12 H 1.086852 2.141907 2.743543 3.526882 3.308628 13 H 3.414732 2.150451 1.086989 2.654124 3.495001 14 H 2.743538 2.141906 1.086852 2.468406 3.308618 15 H 3.526884 3.308632 2.468404 1.086852 2.141908 16 H 4.186074 3.494990 2.654125 1.086989 2.150450 6 7 8 9 10 6 C 0.000000 7 H 2.654124 0.000000 8 H 3.412636 2.448989 0.000000 9 H 2.125768 3.818237 3.229877 0.000000 10 H 1.086852 3.042029 4.084344 3.080979 0.000000 11 H 1.086989 2.656910 3.818265 2.448991 1.827525 12 H 2.468402 1.827525 3.080978 4.084340 2.225911 13 H 4.186075 4.294124 2.448992 3.818266 4.518893 14 H 3.526852 3.808728 3.080978 4.084341 3.422976 15 H 2.743547 4.518918 4.084345 3.080979 2.600439 16 H 3.414731 5.049614 3.818239 2.448987 3.808732 11 12 13 14 15 11 H 0.000000 12 H 3.042014 0.000000 13 H 5.049628 3.808732 0.000000 14 H 4.518889 2.600432 1.827525 0.000000 15 H 3.808735 3.423030 3.042015 2.225913 0.000000 16 H 4.294123 4.518915 2.656912 3.042031 1.827525 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 1.103348 -1.220131 0.176868 2 6 0 1.428409 0.000016 -0.411921 3 6 0 1.103325 1.220144 0.176897 4 6 0 -1.103309 1.220130 0.177132 5 6 0 -1.428501 -0.000012 -0.411596 6 6 0 -1.103285 -1.220146 0.177134 7 1 0 1.328431 -2.147047 -0.344390 8 1 0 1.614771 0.000030 -1.487025 9 1 0 -1.615106 -0.000014 -1.486658 10 1 0 -1.112795 -1.300224 1.260990 11 1 0 -1.328479 -2.147073 -0.344057 12 1 0 1.113116 -1.300225 1.260720 13 1 0 1.328402 2.147077 -0.344333 14 1 0 1.113081 1.300206 1.260752 15 1 0 -1.112832 1.300215 1.260987 16 1 0 -1.328510 2.147050 -0.344068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421874 3.5671250 2.2803295 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1459224930 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\cma209\Desktop\3rd Yr Lab\2nd Lab Report\Chair Boat\boat_ts_631gd.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543093071 A.U. after 2 cycles Convg = 0.6873D-08 -V/T = 2.0102 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+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= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17265 Alpha occ. eigenvalues -- -10.17262 -0.79549 -0.75757 -0.68438 -0.63888 Alpha occ. eigenvalues -- -0.56260 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33398 -0.22865 -0.21276 Alpha virt. eigenvalues -- 0.00177 0.00840 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13495 0.14031 0.17728 0.18742 0.19107 Alpha virt. eigenvalues -- 0.19579 0.23226 0.23468 0.26876 0.32843 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55115 0.55848 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64806 0.67153 0.70484 0.72810 Alpha virt. eigenvalues -- 0.78201 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89973 0.91139 0.92631 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98041 1.01385 1.09303 Alpha virt. eigenvalues -- 1.13657 1.21503 1.21870 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52998 1.53108 1.53250 1.60700 1.64513 Alpha virt. eigenvalues -- 1.73584 1.78195 1.81253 1.86669 1.89390 Alpha virt. eigenvalues -- 1.96339 2.01947 2.05461 2.05798 2.06408 Alpha virt. eigenvalues -- 2.07095 2.13700 2.17970 2.25902 2.25984 Alpha virt. eigenvalues -- 2.30130 2.31339 2.35459 2.50914 2.51907 Alpha virt. eigenvalues -- 2.56670 2.58139 2.76023 2.81149 2.85093 Alpha virt. eigenvalues -- 2.89333 4.11766 4.27093 4.29064 4.38718 Alpha virt. eigenvalues -- 4.42738 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092618 0.566544 -0.042817 -0.021191 -0.023315 0.107708 2 C 0.566544 4.723793 0.566545 -0.023315 -0.041569 -0.023315 3 C -0.042817 0.566545 5.092617 0.107708 -0.023315 -0.021190 4 C -0.021191 -0.023315 0.107708 5.092618 0.566544 -0.042817 5 C -0.023315 -0.041569 -0.023315 0.566544 4.723793 0.566545 6 C 0.107708 -0.023315 -0.021190 -0.042817 0.566545 5.092617 7 H 0.364835 -0.025869 0.005211 0.000207 0.000374 -0.007183 8 H -0.054237 0.377111 -0.054237 0.000339 -0.001129 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377111 -0.054237 10 H -0.013111 -0.001341 0.001183 -0.008936 -0.035404 0.370465 11 H -0.007183 0.000375 0.000207 0.005211 -0.025869 0.364835 12 H 0.370465 -0.035403 -0.008936 0.001182 -0.001341 -0.013111 13 H 0.005211 -0.025869 0.364835 -0.007183 0.000375 0.000207 14 H -0.008936 -0.035404 0.370465 -0.013111 -0.001341 0.001183 15 H 0.001182 -0.001341 -0.013111 0.370465 -0.035403 -0.008936 16 H 0.000207 0.000374 -0.007183 0.364835 -0.025869 0.005211 7 8 9 10 11 12 1 C 0.364835 -0.054237 0.000339 -0.013111 -0.007183 0.370465 2 C -0.025869 0.377111 -0.001128 -0.001341 0.000375 -0.035403 3 C 0.005211 -0.054237 0.000339 0.001183 0.000207 -0.008936 4 C 0.000207 0.000339 -0.054237 -0.008936 0.005211 0.001182 5 C 0.000374 -0.001129 0.377111 -0.035404 -0.025869 -0.001341 6 C -0.007183 0.000339 -0.054237 0.370465 0.364835 -0.013111 7 H 0.567530 -0.007039 0.000054 0.000861 -0.001471 -0.041537 8 H -0.007039 0.617640 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617640 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575632 -0.041537 -0.003861 11 H -0.001471 0.000054 -0.007039 -0.041537 0.567530 0.000861 12 H -0.041537 0.005751 -0.000051 -0.003861 0.000861 0.575631 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000174 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000174 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005211 -0.008936 0.001182 0.000207 2 C -0.025869 -0.035404 -0.001341 0.000374 3 C 0.364835 0.370465 -0.013111 -0.007183 4 C -0.007183 -0.013111 0.370465 0.364835 5 C 0.000375 -0.001341 -0.035403 -0.025869 6 C 0.000207 0.001183 -0.008936 0.005211 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000174 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000174 -0.000008 13 H 0.567530 -0.041537 0.000861 -0.001471 14 H -0.041537 0.575632 -0.003861 0.000861 15 H 0.000861 -0.003861 0.575631 -0.041537 16 H -0.001471 0.000861 -0.041537 0.567530 Mulliken atomic charges: 1 1 C -0.338319 2 C -0.020186 3 C -0.338319 4 C -0.338320 5 C -0.020186 6 C -0.338319 7 H 0.144298 8 H 0.117059 9 H 0.117059 10 H 0.145584 11 H 0.144298 12 H 0.145585 13 H 0.144298 14 H 0.145584 15 H 0.145585 16 H 0.144298 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048437 2 C 0.096873 3 C -0.048436 4 C -0.048437 5 C 0.096873 6 C -0.048436 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081455 2 C -0.122098 3 C 0.081457 4 C 0.081455 5 C -0.122097 6 C 0.081457 7 H -0.008568 8 H 0.004152 9 H 0.004151 10 H -0.013915 11 H -0.008568 12 H -0.013914 13 H -0.008568 14 H -0.013915 15 H -0.013914 16 H -0.008568 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058972 2 C -0.117946 3 C 0.058974 4 C 0.058972 5 C -0.117946 6 C 0.058974 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.5376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4844 YY= -35.5686 ZZ= -35.6116 XY= 0.0000 XZ= 0.0008 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5962 YY= 2.3196 ZZ= 2.2766 XY= 0.0000 XZ= 0.0008 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.0000 ZZZ= 1.2143 XYY= -0.0002 XXY= 0.0000 XXZ= -2.5297 XZZ= 0.0007 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1344 YYYY= -319.1244 ZZZZ= -94.8291 XXXY= -0.0003 XXXZ= 0.0226 YYYX= 0.0001 YYYZ= -0.0006 ZZZX= 0.0162 ZZZY= -0.0006 XXYY= -119.4766 XXZZ= -79.0152 YYZZ= -70.2661 XXYZ= -0.0002 YYXZ= 0.0056 ZZXY= -0.0001 N-N= 2.251459224930D+02 E-N=-9.924392370938D+02 KE= 2.321693687366D+02 Exact polarizability: 72.802 0.000 80.965 -0.002 0.000 55.245 Approx polarizability: 124.886 0.000 140.154 -0.005 0.000 81.667 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 --- -530.3625 -8.3971 -0.0010 -0.0007 -0.0004 15.4583 Low frequencies --- 17.6105 135.6114 261.7017 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -530.3625 135.5556 261.7017 Red. masses -- 9.1578 2.2437 6.7702 Frc consts -- 1.5177 0.0243 0.2732 IR Inten -- 0.3357 0.0000 0.2875 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 4 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 6 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01 7 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.14 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 0.14 0.02 0.01 13 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 14 1 0.15 0.03 0.02 0.11 0.22 -0.17 0.14 -0.02 0.01 15 1 -0.15 0.03 0.02 0.11 -0.22 0.17 -0.14 -0.02 0.01 16 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 339.3044 384.8874 401.5914 Red. masses -- 4.4914 2.0935 1.7250 Frc consts -- 0.3047 0.1827 0.1639 IR Inten -- 0.0000 6.2893 1.9968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.07 0.00 0.09 0.01 -0.09 -0.03 2 6 0.00 0.13 0.00 -0.15 0.00 -0.01 -0.03 0.00 0.12 3 6 0.21 0.16 0.05 0.07 0.00 0.09 0.01 0.09 -0.03 4 6 0.21 -0.16 -0.05 0.07 0.00 -0.09 0.01 -0.09 0.03 5 6 0.00 -0.13 0.00 -0.15 0.00 0.01 -0.03 0.00 -0.12 6 6 -0.21 -0.16 0.05 0.07 0.00 -0.09 0.01 0.09 0.03 7 1 -0.24 0.15 -0.04 0.02 0.00 0.08 -0.02 0.04 -0.28 8 1 0.00 0.17 0.00 -0.53 0.00 -0.08 -0.11 0.00 0.10 9 1 0.00 -0.17 0.00 -0.53 0.00 0.08 -0.11 0.00 -0.10 10 1 -0.21 -0.16 0.05 0.25 -0.05 -0.09 0.08 0.37 0.05 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.08 -0.02 -0.04 0.28 12 1 -0.21 0.16 -0.05 0.25 0.05 0.09 0.08 -0.37 -0.05 13 1 0.24 0.15 0.04 0.02 0.00 0.08 -0.02 -0.04 -0.28 14 1 0.21 0.16 0.05 0.25 -0.05 0.09 0.08 0.37 -0.05 15 1 0.21 -0.16 -0.05 0.25 0.05 -0.09 0.08 -0.37 0.05 16 1 0.24 -0.15 -0.04 0.02 0.00 -0.08 -0.02 0.04 0.28 7 8 9 A A A Frequencies -- 403.9640 437.1310 747.4739 Red. masses -- 2.0927 1.8402 1.4066 Frc consts -- 0.2012 0.2072 0.4630 IR Inten -- 0.1505 0.0655 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.16 0.00 0.12 0.11 0.00 -0.08 0.13 0.00 0.00 3 6 -0.04 0.04 -0.05 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 0.04 0.04 -0.05 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 -0.16 0.00 0.12 -0.11 0.00 -0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 -0.05 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.07 0.02 -0.12 0.01 -0.03 0.25 -0.38 0.02 -0.13 8 1 0.49 0.00 0.17 0.30 0.00 -0.05 -0.23 0.00 -0.06 9 1 -0.49 0.00 0.17 -0.30 0.00 -0.05 0.23 0.00 -0.06 10 1 0.17 -0.19 -0.06 0.11 0.32 0.04 -0.22 -0.08 0.01 11 1 -0.07 0.02 -0.12 -0.01 -0.03 0.25 0.38 0.02 -0.13 12 1 -0.17 -0.19 -0.06 -0.11 0.32 0.04 0.22 -0.08 0.01 13 1 0.07 -0.02 -0.12 0.01 0.03 0.25 -0.38 -0.02 -0.13 14 1 -0.17 0.19 -0.06 -0.11 -0.32 0.04 0.22 0.08 0.01 15 1 0.17 0.19 -0.06 0.11 -0.32 0.04 -0.22 0.08 0.01 16 1 -0.07 -0.02 -0.12 -0.01 0.03 0.25 0.38 -0.02 -0.13 10 11 12 A A A Frequencies -- 769.4264 783.1783 831.6878 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5062 0.3999 0.4469 IR Inten -- 39.6893 1.6999 23.3336 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 2 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 5 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 7 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 8 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 11 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 12 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 13 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 14 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 15 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 16 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 13 14 15 A A A Frequencies -- 864.9017 960.6723 981.9006 Red. masses -- 1.1888 1.0636 1.2357 Frc consts -- 0.5239 0.5783 0.7019 IR Inten -- 0.0000 0.0000 2.4285 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.06 -0.01 0.01 0.03 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.01 3 6 0.00 0.02 -0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01 4 6 0.00 -0.02 0.06 0.01 -0.01 0.03 0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 0.01 6 6 0.00 -0.02 -0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 7 1 -0.30 0.08 -0.17 0.20 0.17 -0.16 0.35 0.02 0.07 8 1 0.00 -0.11 0.00 0.00 -0.22 0.00 -0.27 0.00 -0.06 9 1 0.00 0.11 0.00 0.00 0.22 0.00 0.27 0.00 -0.06 10 1 0.29 0.16 -0.04 -0.22 0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 -0.35 0.02 0.07 12 1 0.29 -0.16 0.04 -0.22 -0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 0.17 -0.20 0.17 0.16 0.35 -0.02 0.07 14 1 -0.29 -0.16 -0.04 0.22 -0.28 -0.01 0.28 -0.02 0.00 15 1 -0.29 0.16 0.04 0.22 0.28 0.01 -0.28 -0.02 0.00 16 1 0.30 -0.08 -0.17 -0.20 -0.17 -0.16 -0.35 -0.02 0.07 16 17 18 A A A Frequencies -- 989.4013 1013.0473 1020.1683 Red. masses -- 1.0830 1.3884 1.2413 Frc consts -- 0.6247 0.8395 0.7612 IR Inten -- 0.0930 0.2426 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 3 6 0.01 0.02 -0.03 0.07 0.04 0.01 0.07 -0.01 0.00 4 6 -0.01 0.02 -0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 6 6 0.01 0.02 0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 7 1 0.16 0.17 -0.16 -0.37 -0.15 0.03 0.33 0.07 0.03 8 1 0.00 -0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 -0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 10 1 0.24 -0.27 0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 11 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 12 1 -0.24 -0.27 0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 13 1 -0.16 0.17 0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 14 1 0.24 -0.27 -0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 15 1 -0.24 -0.27 -0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 16 1 0.16 0.17 0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 19 20 21 A A A Frequencies -- 1037.4147 1040.7518 1080.0382 Red. masses -- 1.4364 1.4135 1.3459 Frc consts -- 0.9108 0.9021 0.9250 IR Inten -- 0.1736 42.6363 0.0340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 0.01 0.08 0.03 -0.01 -0.08 0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 -0.09 0.02 0.01 -0.08 0.03 -0.01 0.08 0.01 4 6 0.01 -0.09 0.02 0.01 0.08 -0.03 0.01 0.08 0.01 5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 6 6 0.01 0.09 0.02 0.01 -0.08 -0.03 0.01 -0.08 0.01 7 1 0.11 0.25 -0.21 -0.13 0.18 -0.20 -0.13 -0.16 0.10 8 1 0.34 0.00 0.07 0.45 0.00 0.09 0.43 0.00 0.03 9 1 -0.34 0.00 0.07 0.45 0.00 -0.09 -0.42 0.00 0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 -0.01 -0.31 0.03 0.03 11 1 -0.11 0.25 -0.21 -0.13 -0.18 0.20 0.13 -0.16 0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 0.01 0.31 0.03 0.03 13 1 0.11 -0.25 -0.21 -0.13 -0.18 -0.20 -0.13 0.16 0.10 14 1 0.24 0.08 0.00 0.20 0.07 0.01 0.31 -0.03 0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 -0.01 -0.31 -0.03 0.03 16 1 -0.11 -0.25 -0.21 -0.13 0.18 0.20 0.13 0.16 0.10 22 23 24 A A A Frequencies -- 1081.2988 1284.8464 1286.6868 Red. masses -- 1.3312 1.3792 2.1733 Frc consts -- 0.9170 1.3415 2.1199 IR Inten -- 7.2341 0.8669 0.2277 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 2 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 5 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.04 0.09 7 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 8 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 9 1 -0.28 0.00 0.04 0.00 0.56 0.00 -0.06 0.00 -0.18 10 1 -0.37 0.09 0.02 0.18 -0.21 0.04 0.04 -0.43 0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 12 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 0.04 0.43 -0.07 13 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 14 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 0.04 -0.43 -0.07 15 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 0.04 0.43 0.07 16 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 25 26 27 A A A Frequencies -- 1293.9515 1305.2596 1447.7169 Red. masses -- 2.0195 1.2586 1.3209 Frc consts -- 1.9922 1.2634 1.6311 IR Inten -- 0.5667 0.0000 4.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03 5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 7 1 -0.09 -0.04 0.01 0.01 -0.03 0.05 -0.06 -0.20 0.27 8 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27 12 1 0.16 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 13 1 -0.09 0.04 0.01 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 14 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 15 1 -0.16 -0.41 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 16 1 0.09 0.04 0.01 -0.01 0.03 0.05 -0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1460.1359 1542.4924 1556.7189 Red. masses -- 1.1880 1.3407 1.2923 Frc consts -- 1.4923 1.8794 1.8452 IR Inten -- 0.0000 0.3409 5.4703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 3 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 6 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 7 1 -0.03 -0.20 0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.19 -0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 12 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 13 1 0.03 -0.19 -0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 14 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 15 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 16 1 0.03 0.20 0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1575.2146 1639.2740 3134.9649 Red. masses -- 1.8792 3.4707 1.0843 Frc consts -- 2.7473 5.4950 6.2788 IR Inten -- 0.2023 0.0000 8.5657 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 7 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.03 13 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 14 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.03 16 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 34 35 36 A A A Frequencies -- 3138.1700 3147.7943 3151.7693 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2990 6.1780 6.2128 IR Inten -- 33.3442 0.0000 10.7343 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 7 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 8 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 13 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 14 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 16 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 37 38 39 A A A Frequencies -- 3157.2671 3162.8973 3226.1196 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1977 6.2456 6.8469 IR Inten -- 31.5546 5.2529 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.07 0.29 0.17 0.06 -0.28 -0.17 0.08 -0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 0.02 -0.37 0.01 -0.02 0.36 0.00 -0.03 0.31 11 1 0.07 0.29 0.17 -0.06 -0.28 -0.17 0.08 0.33 0.19 12 1 0.00 0.02 -0.37 -0.01 -0.02 0.36 0.00 0.03 -0.31 13 1 0.07 0.29 -0.17 0.06 0.28 -0.17 -0.08 -0.33 0.19 14 1 0.00 0.02 0.37 -0.01 0.02 0.36 0.00 0.03 0.31 15 1 0.00 0.02 0.37 0.01 0.02 0.36 0.00 -0.03 -0.31 16 1 -0.07 0.29 -0.17 -0.06 0.28 -0.17 -0.08 0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2142 3237.4342 3241.2089 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2065 14.5816 48.4616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 8 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 -- 406.27309 505.93719 791.43879 X 1.00000 0.00000 0.00011 Y 0.00000 1.00000 -0.00001 Z -0.00011 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17119 0.10944 Rotational constants (GHZ): 4.44219 3.56713 2.28033 1 imaginary frequencies ignored. Zero-point vibrational energy 369542.2 (Joules/Mol) 88.32271 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.03 376.53 488.18 553.77 577.80 (Kelvin) 581.21 628.93 1075.45 1107.03 1126.82 1196.61 1244.40 1382.19 1412.73 1423.53 1457.55 1467.79 1492.61 1497.41 1553.93 1555.75 1848.61 1851.25 1861.71 1877.98 2082.94 2100.81 2219.30 2239.77 2266.38 2358.55 4510.51 4515.12 4528.97 4534.69 4542.60 4550.70 4641.66 4643.24 4657.94 4663.37 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111342 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396008 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431752 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.518 77.217 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.557 11.498 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.650 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.611741D-51 -51.213433 -117.923287 Total V=0 0.336887D+14 13.527485 31.148185 Vib (Bot) 0.144963D-63 -63.838742 -146.994137 Vib (Bot) 1 0.150179D+01 0.176609 0.406656 Vib (Bot) 2 0.741565D+00 -0.129851 -0.298993 Vib (Bot) 3 0.547492D+00 -0.261622 -0.602407 Vib (Bot) 4 0.468151D+00 -0.329614 -0.758965 Vib (Bot) 5 0.443308D+00 -0.353295 -0.813491 Vib (Bot) 6 0.439935D+00 -0.356612 -0.821129 Vib (Bot) 7 0.396369D+00 -0.401900 -0.925409 Vib (V=0) 0.798317D+01 0.902175 2.077335 Vib (V=0) 1 0.208284D+01 0.318655 0.733730 Vib (V=0) 2 0.139438D+01 0.144382 0.332451 Vib (V=0) 3 0.124145D+01 0.093929 0.216280 Vib (V=0) 4 0.118496D+01 0.073702 0.169706 Vib (V=0) 5 0.116822D+01 0.067526 0.155484 Vib (V=0) 6 0.116599D+01 0.066695 0.153570 Vib (V=0) 7 0.113805D+01 0.056162 0.129317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144382D+06 5.159512 11.880216 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003989 -0.000001398 -0.000002309 2 6 -0.000007732 0.000000323 0.000007740 3 6 -0.000004330 0.000000941 -0.000002250 4 6 0.000004139 0.000001134 -0.000002108 5 6 0.000007585 0.000000043 0.000007639 6 6 0.000004356 -0.000001087 -0.000002247 7 1 0.000000019 0.000006073 -0.000003018 8 1 0.000001533 0.000000032 -0.000008551 9 1 -0.000001563 -0.000000027 -0.000008587 10 1 0.000001578 0.000000519 0.000005643 11 1 -0.000000212 0.000006088 -0.000002861 12 1 -0.000001491 0.000000617 0.000005583 13 1 0.000000235 -0.000006082 -0.000002866 14 1 -0.000001527 -0.000000511 0.000005598 15 1 0.000001462 -0.000000614 0.000005596 16 1 -0.000000062 -0.000006052 -0.000003003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008587 RMS 0.000004087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000008738 RMS 0.000003009 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03655 0.00233 0.00719 0.00820 0.01311 Eigenvalues --- 0.01481 0.02386 0.02474 0.02990 0.03104 Eigenvalues --- 0.03792 0.03889 0.04163 0.04843 0.05283 Eigenvalues --- 0.05328 0.05484 0.05492 0.05598 0.05862 Eigenvalues --- 0.06505 0.06971 0.07567 0.10574 0.10823 Eigenvalues --- 0.12097 0.13133 0.17792 0.34705 0.34948 Eigenvalues --- 0.35540 0.35676 0.35874 0.36079 0.36100 Eigenvalues --- 0.36142 0.36165 0.36386 0.37920 0.43334 Eigenvalues --- 0.43573 0.51523 Eigenvectors required to have negative eigenvalues: R7 R2 D6 D34 D21 1 -0.57599 0.57599 0.11797 -0.11797 0.11797 D41 D5 D33 D18 D38 1 -0.11797 0.11570 -0.11570 0.11570 -0.11570 Angle between quadratic step and forces= 66.68 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005324 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 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R2 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R3 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R4 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R5 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R6 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R7 4.16993 0.00001 0.00000 0.00029 0.00029 4.17022 R8 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R9 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R10 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R11 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R12 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 R13 2.63283 0.00000 0.00000 -0.00001 -0.00001 2.63281 R14 2.06195 -0.00001 0.00000 -0.00003 -0.00003 2.06192 R15 2.05385 -0.00001 0.00000 -0.00002 -0.00002 2.05384 R16 2.05411 -0.00001 0.00000 -0.00002 -0.00002 2.05409 A1 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A2 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A3 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A4 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A5 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57963 A6 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A7 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13401 A8 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A9 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A10 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A11 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A12 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A13 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A14 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57963 A15 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A16 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A17 1.57966 0.00000 0.00000 -0.00003 -0.00003 1.57964 A18 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A19 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A20 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A21 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 A22 2.13402 -0.00001 0.00000 0.00000 0.00000 2.13402 A23 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A24 2.04458 0.00000 0.00000 0.00001 0.00001 2.04459 A25 1.80634 0.00000 0.00000 -0.00002 -0.00002 1.80632 A26 1.57967 0.00000 0.00000 -0.00003 -0.00003 1.57964 A27 1.77943 0.00000 0.00000 0.00000 0.00000 1.77942 A28 2.07588 0.00000 0.00000 0.00001 0.00001 2.07589 A29 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A30 1.99711 0.00000 0.00000 0.00001 0.00001 1.99713 D1 1.12032 0.00000 0.00000 0.00005 0.00005 1.12038 D2 -1.64534 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D3 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D4 0.31775 0.00000 0.00000 -0.00003 -0.00003 0.31772 D5 -0.59409 0.00000 0.00000 0.00010 0.00010 -0.59399 D6 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D7 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D8 -2.09411 0.00000 0.00000 -0.00001 -0.00001 -2.09413 D9 2.17978 0.00000 0.00000 -0.00002 -0.00002 2.17976 D10 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D11 2.00931 0.00000 0.00000 -0.00001 -0.00001 2.00930 D12 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 D13 2.09414 0.00000 0.00000 -0.00002 -0.00002 2.09412 D14 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D15 -2.00928 0.00000 0.00000 -0.00002 -0.00002 -2.00930 D16 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D17 -3.08342 0.00000 0.00000 -0.00002 -0.00002 -3.08345 D18 0.59407 0.00000 0.00000 -0.00009 -0.00009 0.59399 D19 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D20 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 D21 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D22 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D23 2.09415 0.00000 0.00000 -0.00002 -0.00002 2.09413 D24 -2.17975 0.00000 0.00000 -0.00001 -0.00001 -2.17976 D25 2.17978 0.00000 0.00000 -0.00002 -0.00002 2.17976 D26 -2.00927 0.00000 0.00000 -0.00002 -0.00002 -2.00930 D27 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D28 -2.09411 0.00000 0.00000 -0.00001 -0.00001 -2.09412 D29 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D30 2.00931 0.00000 0.00000 -0.00001 -0.00001 2.00930 D31 1.12032 0.00000 0.00000 0.00005 0.00005 1.12038 D32 -1.64534 0.00000 0.00000 -0.00002 -0.00002 -1.64535 D33 -0.59409 0.00000 0.00000 0.00010 0.00010 -0.59399 D34 2.92344 0.00000 0.00000 0.00003 0.00003 2.92347 D35 3.08341 0.00000 0.00000 0.00004 0.00004 3.08345 D36 0.31775 0.00000 0.00000 -0.00003 -0.00003 0.31772 D37 -1.12034 0.00000 0.00000 -0.00004 -0.00004 -1.12038 D38 0.59407 0.00000 0.00000 -0.00009 -0.00009 0.59399 D39 -3.08342 0.00000 0.00000 -0.00002 -0.00002 -3.08345 D40 1.64532 0.00000 0.00000 0.00003 0.00003 1.64535 D41 -2.92345 0.00000 0.00000 -0.00002 -0.00002 -2.92347 D42 -0.31776 0.00000 0.00000 0.00005 0.00005 -0.31772 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-2.755574D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2066 -DE/DX = 0.0 ! ! R3 R(1,7) 1.087 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0869 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3932 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0911 -DE/DX = 0.0 ! ! R7 R(3,4) 2.2066 -DE/DX = 0.0 ! ! R8 R(3,13) 1.087 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0869 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0869 -DE/DX = 0.0 ! ! R12 R(4,16) 1.087 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3932 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0911 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0869 -DE/DX = 0.0 ! ! R16 R(6,11) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.4956 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.7244 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.9392 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.9538 -DE/DX = 0.0 ! ! A5 A(6,1,12) 90.5081 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.426 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.2701 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.1459 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.1459 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.4956 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.7245 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.9391 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.9537 -DE/DX = 0.0 ! ! A14 A(4,3,14) 90.5082 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.426 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.4955 -DE/DX = 0.0 ! ! A17 A(3,4,15) 90.5081 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.9538 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.9393 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.7243 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.426 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.2702 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.1458 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.1458 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.4955 -DE/DX = 0.0 ! ! A26 A(1,6,10) 90.5083 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.9536 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.9392 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.7245 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.426 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.1899 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -94.2708 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.6664 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.2057 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.0386 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 167.5007 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0009 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -119.9839 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.8921 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.8904 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.1248 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0008 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 119.9857 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0009 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.1231 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.1908 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.6672 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.0378 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 94.27 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.2065 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -167.5015 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.001 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 119.9858 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.8902 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.8923 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.1228 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 0.0011 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -119.9837 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 0.0012 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.1251 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.1899 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -94.2708 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.0386 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 167.5007 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.6663 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.2057 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.1908 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.0378 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.6671 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 94.2699 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -167.5015 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.2064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-121|Freq|RB3LYP|6-31G(d)|C6H10|CMA209|07-Feb-2013|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||boa t_631gd||0,1|C,-1.1020100752,-1.2212668967,-0.1765875823|C,-1.42833524 73,-0.0014571256,0.4122014158|C,-1.1045167708,1.2190068849,-0.17661628 39|C,1.1021157495,1.2212805277,-0.1768516207|C,1.4285731636,0.00147622 37,0.4118764528|C,1.104621576,-1.2189948334,-0.1768533089|H,-1.3261325 095,-2.1484153021,0.3446708895|H,-1.6146976438,-0.0016360294,1.4873056 524|H,1.6151778558,0.0016671621,1.4869388884|H,1.1142148975,-1.2990622 785,-1.2607094225|H,1.3307759955,-2.1456876203,0.3443374355|H,-1.11169 5382,-1.3013709593,-1.2604399575|H,-1.3305545289,2.1457065242,0.344613 0065|H,-1.1143556366,1.2990593531,-1.2604712028|H,1.1115561866,1.30137 50363,-1.2607069329|H,1.3263561896,2.1484334033,0.3443479805||Version= EM64W-G09RevC.01|State=1-A|HF=-234.5430931|RMSD=6.873e-009|RMSF=4.087e -006|ZeroPoint=0.1407512|Thermal=0.1470855|Dipole=-0.0000031,-0.000000 7,-0.0241239|DipoleDeriv=0.0858502,0.0090755,-0.0600785,-0.0200354,0.0 68757,-0.0417982,0.1273447,-0.0282185,0.0897583,-0.4489782,-0.0004039, 0.0214699,-0.0004114,-0.0535607,0.000024,-0.2145591,-0.0002157,0.13624 51,0.0858327,-0.0090444,-0.060164,0.0200742,0.0687817,0.0416734,0.1272 853,0.0284754,0.0897571,0.0858336,0.0090832,0.060079,-0.0200269,0.0687 571,0.0418029,-0.1273433,0.0282164,0.0897736,-0.4489342,-0.0004038,-0. 0213375,-0.0004086,-0.0535591,-0.0000217,0.2146916,0.0002179,0.1362012 ,0.0858154,-0.0090502,0.0601646,0.0200625,0.0687808,-0.0416777,-0.1272 845,-0.0284728,0.0897741,0.0302922,-0.0936388,0.0208026,-0.047768,-0.0 702108,0.0407048,0.0115055,0.0526456,0.0142132,0.1224285,0.0000986,0.0 155965,0.0000999,0.0265169,0.0000142,0.0976898,0.0000984,-0.1364901,0. 1224026,0.0000984,-0.0156548,0.0000988,0.0265165,-0.000016,-0.097748,- 0.0001002,-0.1364649,0.0472392,0.0380772,-0.0109558,0.0161959,0.014874 3,0.0178269,0.016923,-0.0271391,-0.1038583,0.0299931,0.0938581,-0.0208 894,0.0479843,-0.0699198,0.0406491,-0.0116165,0.0525976,0.0142227,0.04 73504,-0.0380179,0.0108834,-0.0161254,0.014762,0.0178516,-0.0169022,-0 .0271663,-0.1038558,0.0299999,0.0938471,0.020885,0.0479753,-0.0699209, -0.0406592,0.0116121,-0.0526176,0.0142169,0.0472375,0.0380836,0.010921 1,0.0161916,0.0148742,-0.0178326,-0.0169575,0.027129,-0.103857,0.04735 19,-0.0380119,-0.010917,-0.0161293,0.0147624,-0.0178486,0.0168681,0.02 71736,-0.1038572,0.030285,-0.0936508,-0.020805,-0.0477773,-0.0702115,- 0.0406929,-0.0115088,-0.0526236,0.014221|Polar=72.8016894,-0.008333,80 .9646214,-0.0020092,-0.0001469,55.2451542|PG=C01 [X(C6H10)]|NImag=1||0 .07465084,0.03016566,0.69629899,-0.06098891,0.01695050,0.64175924,-0.0 5356081,0.05643623,0.03843152,0.20268812,-0.00130230,-0.29577353,-0.09 384984,-0.00050100,0.68864301,0.03791910,-0.11951103,-0.16758570,-0.12 433430,-0.00012791,0.65084031,0.04436855,-0.02634855,-0.01760417,-0.05 344852,0.00180109,0.03767376,0.07477911,0.02656065,-0.05881205,0.00061 025,-0.05593706,-0.29587983,0.11959121,-0.03144732,0.69617103,-0.01760 294,-0.00064505,0.01808969,0.03824039,0.09393234,-0.16759064,-0.060959 13,-0.01707677,0.64175833,-0.04227424,0.02892146,0.01344018,-0.0196998 6,-0.07031581,0.00200407,0.07603697,0.03282228,-0.01712346,0.07467903, 0.02892005,-0.01855679,-0.00559323,0.00132906,0.02843006,-0.00215878,- 0.03260182,-0.03034479,0.00615112,0.03016235,0.69629767,-0.01342970,0. 00558685,0.00538252,0.00024844,-0.01365342,-0.00074011,0.01708952,0.00 617951,-0.01856686,0.06111736,-0.01695667,0.64173246,-0.01970040,0.001 32980,-0.00024407,-0.01970613,0.00004780,-0.00601859,-0.01984181,-0.00 142888,-0.00021598,-0.05357777,0.05646324,-0.03845767,0.20274483,-0.07 031249,0.02843071,0.01366899,0.00004792,-0.06637915,-0.00000537,0.0702 1307,0.02857215,-0.01366946,-0.00128166,-0.29577064,0.09385100,-0.0004 9905,0.68864267,-0.00199876,0.00215831,-0.00073991,0.00602410,0.000006 15,0.00655017,-0.00199431,-0.00216234,-0.00073996,-0.03794456,0.119499 00,-0.16757094,0.12443495,0.00012809,0.65078423,0.07603701,-0.03260371 ,-0.01711111,-0.01984132,0.07021657,0.00199811,-0.04215500,-0.02896972 ,0.01342882,0.04437628,-0.02634843,0.01759833,-0.05346541,0.00177918,- 0.03769943,0.07480733,0.03282090,-0.03034493,-0.00618658,-0.00142816,0 .02857186,0.00216219,-0.02896857,-0.01867585,0.00562088,0.02656083,-0. 05881178,-0.00061532,-0.05596541,-0.29588262,-0.11957691,-0.03144177,0 .69617175,0.01710117,-0.00614387,-0.01856671,0.00022040,0.01365326,-0. 00074053,-0.01341768,-0.00561396,0.00538247,0.01759651,0.00065180,0.01 808167,-0.03826546,-0.09393122,-0.16757135,0.06108837,0.01708261,0.641 73091,-0.03974772,-0.05990462,0.03424055,0.00375455,0.01391296,-0.0056 7062,0.00197059,-0.00045181,0.00332132,0.00244790,-0.00208675,0.000169 82,-0.00000362,0.00294369,0.00083702,-0.00657583,-0.00777018,0.0028405 6,0.04197415,-0.04807045,-0.26076748,0.11675856,-0.00829255,-0.0185501 0,0.01641628,0.00221986,-0.00332185,-0.00414690,0.00020027,0.00031981, -0.00012762,-0.00014956,-0.00009790,-0.00006883,0.00081506,0.00020218, -0.00008929,0.05259409,0.27686827,0.03350233,0.11833250,-0.12611472,-0 .00467689,-0.01203874,0.00926075,0.00061577,-0.00280918,-0.00017669,0. 00129543,-0.00076766,0.00001550,-0.00009704,0.00132676,0.00038025,-0.0 0214940,-0.00226508,-0.00042691,-0.03443283,-0.12658714,0.12520154,0.0 0171040,0.00083501,0.00854762,-0.04744366,0.00001203,0.04151453,0.0017 1780,-0.00083451,0.00848480,0.00104406,-0.00044937,-0.00067116,0.00132 026,0.00000185,-0.00062443,0.00104224,0.00045062,-0.00067166,-0.004179 63,0.00028217,-0.00126163,0.03659105,0.00293975,0.00143941,-0.03062707 ,0.00001185,-0.05836245,0.00003969,-0.00293924,0.00143243,0.03064427,- 0.00030268,0.00037903,-0.00021574,0.00000173,-0.00036613,-0.00000065,0 .00030405,0.00038056,0.00021433,-0.00048945,0.00115727,0.00028921,-0.0 0002625,0.06150754,0.00135254,0.00106938,-0.01245651,0.05053176,0.0000 4897,-0.31633150,0.00135476,-0.00106698,-0.01245723,-0.00010569,0.0001 5915,-0.00007843,0.00022570,0.00000026,-0.00047269,-0.00010543,-0.0001 5941,-0.00007846,-0.00111709,-0.00011985,0.00102155,-0.05610084,-0.000 05443,0.33803101,0.00104434,-0.00044941,0.00067088,0.00132021,0.000001 86,0.00062385,0.00104252,0.00045068,0.00067137,0.00170772,0.00083458,- 0.00855047,-0.04746546,0.00001151,-0.04157509,0.00171512,-0.00083427,- 0.00848762,-0.00016028,0.00004335,-0.00000880,-0.00103763,-0.00000119, -0.00013971,0.03661819,-0.00030258,0.00037903,0.00021580,0.00000173,-0 .00036613,0.00000065,0.00030396,0.00038056,-0.00021440,0.00294676,0.00 143976,0.03062616,0.00001127,-0.05836306,-0.00004257,-0.00294629,0.001 43213,-0.03064367,-0.00000228,-0.00004191,0.00001996,-0.00000119,0.000 11361,-0.00000015,-0.00002558,0.06150808,0.00010549,-0.00015904,-0.000 07861,-0.00022598,-0.00000027,-0.00047275,0.00010522,0.00015929,-0.000 07864,-0.00135574,-0.00106967,-0.01245473,-0.05059226,-0.00005186,-0.3 1631043,-0.00135790,0.00106696,-0.01245482,-0.00009994,-0.00005289,-0. 00001635,0.00013990,0.00000015,0.00034359,0.05616850,0.00005753,0.3380 0560,-0.01637464,0.00415516,0.00991692,0.00085891,-0.00751431,-0.00071 611,0.00445892,0.00394325,-0.00198033,-0.00871059,0.00412969,-0.001033 74,0.00024404,-0.01167297,-0.01148875,-0.01975908,0.00894373,0.0086158 9,-0.00073876,-0.00012800,-0.00003808,0.00031555,-0.00023838,0.0000608 2,0.00655579,-0.00253398,-0.00244880,0.03360832,0.00103648,-0.00037669 ,-0.00065587,0.00006302,0.00080412,-0.00010669,-0.00051173,-0.00027772 ,0.00008888,0.00011842,0.00127339,-0.00041454,0.00058420,0.00339164,-0 .02974559,0.00033758,-0.06009671,-0.01577687,0.00004466,0.00008676,0.0 0010153,-0.00002896,-0.00001505,0.00004059,-0.00131077,-0.00436673,-0. 00223515,0.00120338,0.05441942,-0.00039126,-0.00006338,-0.00201586,-0. 00015577,0.00013783,0.00070257,-0.00009337,-0.00017786,-0.00019610,-0. 00008366,0.00127281,0.00102720,-0.00018463,0.00067070,-0.01230565,-0.0 0300763,-0.01779894,-0.33791790,0.00002210,-0.00013644,0.00024843,0.00 020795,0.00015978,0.00017065,-0.00073404,-0.00232602,0.00057504,0.0044 4017,0.02158714,0.35748381,-0.00659045,0.00775577,-0.00283865,0.000001 91,-0.00294330,-0.00083675,0.00244380,0.00209103,-0.00017009,0.0019731 3,0.00046217,-0.00331340,0.00376832,-0.01387028,0.00563796,-0.03998619 ,0.06038779,-0.03450081,0.00072777,-0.00022353,0.00045268,-0.00016016, 0.00000204,0.00010010,-0.00417944,0.00047859,0.00111849,0.00067948,-0. 00093267,0.00050095,0.04220747,-0.00082901,0.00021646,-0.00009497,0.00 014974,-0.00010366,-0.00007062,-0.00019591,0.00032373,-0.00012792,-0.0 0220982,-0.00332535,-0.00415329,0.00834225,-0.01856162,0.01642552,0.04 855295,-0.26054785,0.11667472,0.00022360,0.00064952,-0.00006854,-0.000 04361,-0.00004200,-0.00005268,-0.00029323,0.00115769,-0.00011746,-0.00 107465,0.00452756,-0.00259390,-0.05310751,0.27665461,0.00215559,-0.002 26248,-0.00042683,0.00009441,0.00132770,0.00038039,-0.00129446,-0.0007 7083,0.00001583,-0.00061049,-0.00281062,-0.00017580,0.00470309,-0.0120 2607,0.00925837,-0.03376584,0.11824728,-0.12609489,-0.00045251,-0.0000 6950,0.00043919,0.00000877,0.00001997,-0.00001639,0.00126216,0.0002916 6,0.00102099,-0.00672480,0.02581122,-0.01093086,0.03471247,-0.12650153 ,0.12518127,-0.01974037,-0.00886493,-0.00865914,0.00022401,0.01166716, 0.01154693,-0.00870158,-0.00415012,0.00103687,0.00446657,-0.00393371,0 .00197914,0.00084380,0.00751455,0.00071640,-0.01636640,-0.00418855,-0. 00991205,0.00067685,0.00106621,0.00666893,0.00654849,0.00255594,0.0024 5203,0.00031491,0.00023911,-0.00006093,-0.00091017,-0.00036607,-0.0010 0893,-0.00073886,0.00012630,0.00003806,0.03361047,-0.00025792,-0.06011 614,-0.01579948,-0.00059761,0.00341394,-0.02972195,-0.00013885,0.00126 448,-0.00041241,0.00052148,-0.00028483,0.00009286,-0.00006291,0.000819 44,-0.00010516,-0.00106977,-0.00038753,-0.00067590,0.00093083,0.004532 04,0.02582456,0.00133270,-0.00435882,-0.00223033,0.00002964,-0.0000145 0,0.00004046,0.00036269,0.00084723,0.00001534,-0.00004634,0.00008690,0 .00010164,-0.00124150,0.05441508,0.00296916,-0.01779513,-0.33791661,0. 00018042,0.00066806,-0.01230800,0.00008332,0.00127408,0.00102700,0.000 09257,-0.00017674,-0.00019655,0.00015550,0.00013633,0.00070238,0.00039 436,-0.00006131,-0.00201373,-0.00049835,-0.00259539,-0.01093266,0.0007 3737,-0.00232504,0.00057434,-0.00020832,0.00015930,0.00017072,0.001010 08,0.00001722,0.00213139,-0.00002157,-0.00013652,0.00024841,-0.0044082 7,0.02158302,0.35748584,0.00197402,0.00046282,0.00331291,0.00376602,-0 .01386760,-0.00563652,-0.03997147,0.06036196,0.03448022,-0.00659030,0. 00775634,0.00284001,0.00000209,-0.00294359,0.00083688,0.00244413,0.002 09121,0.00016951,0.00054491,-0.00032071,0.00025984,-0.00418001,0.00047 846,-0.00111733,-0.00016018,0.00000203,-0.00010005,-0.00031300,-0.0000 2019,0.00005432,-0.00031717,-0.00001561,0.00004671,-0.00006134,0.00030 307,0.00048079,0.04219244,-0.00220888,-0.00332528,0.00415383,0.0083384 9,-0.01856161,-0.01642710,0.04852754,-0.26055101,-0.11668355,-0.000829 09,0.00021654,0.00009506,0.00014974,-0.00010367,0.00007057,-0.00019586 ,0.00032374,0.00012796,0.00032433,-0.00122935,-0.00079026,-0.00029323, 0.00115768,0.00011754,-0.00004360,-0.00004199,0.00005268,-0.00000835,0 .00000088,0.00002047,-0.00001561,0.00000631,-0.00000559,0.00005837,0.0 0018616,-0.00004186,-0.05307990,0.27665790,0.00061003,0.00281054,-0.00 017677,-0.00470197,0.01202953,0.00926080,0.03374561,-0.11825873,-0.126 10725,-0.00215416,0.00226078,-0.00042692,-0.00009434,-0.00132703,0.000 38024,0.00129391,0.00077036,0.00001548,0.00025822,0.00079083,0.0006056 0,-0.00126106,-0.00029183,0.00102153,-0.00000875,-0.00001997,-0.000016 36,-0.00025248,0.00006985,0.00007200,-0.00004662,0.00000560,0.00007104 ,0.00016763,0.00049222,0.00035147,-0.03469289,0.12651124,0.12519349,-0 .00871020,0.00412953,0.00103593,0.00024678,-0.01167300,0.01148605,-0.0 1975978,0.00894743,-0.00868832,-0.01637681,0.00415521,-0.00991355,0.00 085913,-0.00751433,0.00071614,0.00445938,0.00394335,0.00197927,-0.0000 6063,-0.00005887,0.00016862,0.00655651,-0.00253343,0.00244749,0.000315 49,-0.00023842,-0.00006086,-0.00116814,0.00028733,0.00005276,-0.000312 95,-0.00000836,0.00025257,0.00131360,0.00020422,-0.00086037,0.00068092 ,-0.00107398,0.00672223,0.03360563,0.00011834,0.00127324,0.00041447,0. 00059080,0.00339191,0.02974537,0.00034090,-0.06009606,0.01577346,0.001 03679,-0.00037678,0.00065541,0.00006301,0.00080409,0.00010667,-0.00051 169,-0.00027777,-0.00008879,-0.00030354,0.00018541,-0.00049185,-0.0013 1026,-0.00436668,0.00223550,-0.00002897,-0.00001505,-0.00004059,0.0002 8737,-0.00021779,-0.00001087,-0.00002020,0.00000088,-0.00006984,-0.000 20122,-0.00018544,-0.00071551,-0.00093850,0.00452725,-0.02581122,0.001 19891,0.05441882,0.00008581,-0.00127384,0.00102705,0.00018185,-0.00066 822,-0.01230875,0.00293589,0.01779312,-0.33791733,0.00039408,0.0000622 4,-0.00201383,0.00015576,-0.00013612,0.00070238,0.00009229,0.00017699, -0.00019655,0.00048071,0.00004286,0.00035148,0.00073271,0.00232666,0.0 0057426,-0.00020798,-0.00015972,0.00017072,-0.00005248,0.00001078,0.00 012976,-0.00005424,-0.00002047,0.00007196,-0.00086180,0.00071378,0.000 47430,-0.00050355,0.00259392,-0.01093193,-0.00436726,-0.02158330,0.357 48666,0.00446611,-0.00393365,-0.00198011,0.00084358,0.00751449,-0.0007 1654,-0.01636420,-0.00418823,0.00991550,-0.01973967,-0.00886104,0.0085 8709,0.00022128,0.01166687,-0.01154985,-0.00870198,-0.00415031,-0.0010 3459,-0.00031307,0.00000771,-0.00025233,0.00031496,0.00023908,0.000060 89,0.00654776,0.00255643,-0.00245340,0.00131413,-0.00020123,0.00086164 ,-0.00006148,0.00005838,-0.00016754,-0.00116694,-0.00028930,-0.0000524 3,-0.00073882,0.00012632,-0.00003787,-0.00091013,-0.00036638,0.0010100 4,0.03361304,0.00052151,-0.00028478,-0.00009294,-0.00006292,0.00081946 ,0.00010517,-0.00106947,-0.00038740,0.00067631,-0.00025465,-0.06011584 ,0.01579657,-0.00059101,0.00341431,0.02972183,-0.00013893,0.00126461,0 .00041245,0.00001954,0.00000094,-0.00007036,0.00002963,-0.00001450,-0. 00004047,0.00133318,-0.00435877,0.00223008,0.00020426,-0.00018573,-0.0 0071381,0.00030295,0.00018615,-0.00049228,-0.00028926,-0.00021896,-0.0 0001088,-0.00004636,0.00008692,-0.00010162,0.00036237,0.00084721,-0.00 001515,-0.00124588,0.05441455,-0.00009365,0.00017760,-0.00019610,-0.00 015550,-0.00013803,0.00070256,-0.00039154,0.00006241,-0.00201575,-0.00 304076,0.01779459,-0.33791800,-0.00018318,-0.00067089,-0.01230551,-0.0 0008118,-0.00127304,0.00102718,0.00005436,-0.00002036,0.00007199,0.000 20829,-0.00015935,0.00017066,-0.00073872,0.00232450,0.00057502,0.00086 021,0.00071556,0.00047390,-0.00048070,0.00004186,0.00035162,0.00005272 ,0.00001098,0.00012973,0.00002182,0.00013650,0.00024840,-0.00100896,-0 .00001738,0.00213138,0.00448105,-0.02157999,0.35748399,0.00244757,-0.0 0208656,-0.00017035,-0.00000380,0.00294336,-0.00083696,-0.00657592,-0. 00776964,-0.00283903,-0.03976244,-0.05993157,-0.03426004,0.00375685,0. 01391574,0.00567173,0.00196971,-0.00045123,-0.00332180,-0.00031718,0.0 0001494,-0.00004660,-0.00016025,-0.00000229,0.00010000,-0.00417906,-0. 00048955,0.00111826,-0.00006077,-0.00030344,-0.00048061,0.00054480,0.0 0032450,-0.00025821,-0.00031303,0.00001956,-0.00005427,0.00072777,0.00 022371,0.00045251,-0.00073880,0.00004464,-0.00002185,0.00067543,0.0009 2501,0.00049574,0.04198911,0.00020029,0.00031983,0.00012757,-0.0001495 6,-0.00009791,0.00006888,0.00081504,0.00020216,0.00008919,-0.04809693, -0.26076947,-0.11674683,-0.00829623,-0.01855022,-0.01641409,0.00222079 ,-0.00332177,0.00414643,0.00001494,0.00000638,-0.00000569,0.00004337,- 0.00004191,0.00005289,0.00028221,0.00115728,0.00011977,-0.00005888,0.0 0018541,-0.00004284,-0.00032089,-0.00122935,-0.00079073,0.00000771,0.0 0000094,0.00002036,-0.00022345,0.00064952,0.00006946,-0.00012797,0.000 08675,0.00013647,0.00106673,0.00453183,0.00259503,0.05262282,0.2768705 2,-0.00129598,0.00076813,0.00001583,0.00009712,-0.00132742,0.00038043, 0.00215080,0.00226678,-0.00042686,-0.03352169,-0.11831813,-0.12609718, 0.00467821,0.01203588,0.00925842,-0.00061627,0.00280932,-0.00017587,0. 00004668,0.00000569,0.00007103,0.00000882,-0.00001996,-0.00001639,0.00 126273,-0.00028904,0.00102101,-0.00016853,0.00049192,0.00035162,-0.000 25982,0.00079020,0.00060571,0.00025242,0.00007036,0.00007195,-0.000452 67,0.00006858,0.00043918,0.00003827,-0.00010154,0.00024845,-0.00667154 ,-0.02582491,-0.01093108,0.03445146,0.12657415,0.12518376||0.00000399, 0.00000140,0.00000231,0.00000773,-0.00000032,-0.00000774,0.00000433,-0 .00000094,0.00000225,-0.00000414,-0.00000113,0.00000211,-0.00000758,-0 .00000004,-0.00000764,-0.00000436,0.00000109,0.00000225,-0.00000002,-0 .00000607,0.00000302,-0.00000153,-0.00000003,0.00000855,0.00000156,0.0 0000003,0.00000859,-0.00000158,-0.00000052,-0.00000564,0.00000021,-0.0 0000609,0.00000286,0.00000149,-0.00000062,-0.00000558,-0.00000024,0.00 000608,0.00000287,0.00000153,0.00000051,-0.00000560,-0.00000146,0.0000 0061,-0.00000560,0.00000006,0.00000605,0.00000300|||@ TERENCE, THIS IS STUPID STUFF: YOU EAT YOUR VICTUALS FAST ENOUGH; THERE CAN'T BE MUCH AMISS, 'TIS CLEAR TO SEE THE RATE YOU DRINK YOUR BEER. BUT OH, GOOD LORD, THE VERSE YOU MAKE, IT GIVES A CHAP THE BELLY-ACHE. THE COW, THE OLD COW, SHE IS DEAD; IT SLEEPS WELL, THE HORNED HEAD: WE POOR LADS, 'TIS OUR TURN NOW TO HEAR SUCH TUNES AS KILLED THE COW. PRETTY FRIENDSHIP 'TIS TO RHYME YOUR FRIENDS TO DEATH BEFORE THEIR TIME. MOPING, MELANCHOLY MAD: COME PIPE A TUNE TO DANCE TO, LAD. -- A. E. HOUSMAN Job cpu time: 0 days 0 hours 8 minutes 36.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 07 16:17:48 2013.