Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_1st.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=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 TS ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.1024 -1.20442 0.17848 H -1.31024 -2.12154 -0.34022 H -1.09844 -1.27921 1.24979 C -1.38966 0.00247 -0.41386 H -1.56687 0.00276 -1.47554 C -1.09757 1.20836 0.17827 H -1.0933 1.28285 1.24955 H -1.30223 2.12619 -0.3404 C 1.0976 -1.20835 0.17827 H 1.30201 -2.12626 -0.34038 H 1.09339 -1.28252 1.24962 C 1.38955 -0.00255 -0.41395 H 1.56657 -0.00275 -1.47567 C 1.10243 1.20446 0.17843 H 1.09879 1.2792 1.24972 H 1.31058 2.12152 -0.34026 Add virtual bond connecting atoms C9 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms H11 and H3 Dist= 4.14D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms H15 and H7 Dist= 4.14D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3748 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.2 calculate D2E/DX2 analytically ! ! R5 R(3,11) 2.1918 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3748 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.2 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.1921 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3747 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0764 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3749 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0739 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.0274 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0763 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 101.0671 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.4544 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 89.7869 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 102.1503 calculate D2E/DX2 analytically ! ! A7 A(1,3,11) 90.2132 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 117.3635 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 122.6877 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.3584 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 119.4287 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 120.0754 calculate D2E/DX2 analytically ! ! A13 A(4,6,14) 102.1772 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 115.0415 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 89.775 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 101.0772 calculate D2E/DX2 analytically ! ! A17 A(6,7,15) 90.2258 calculate D2E/DX2 analytically ! ! A18 A(1,9,10) 101.0644 calculate D2E/DX2 analytically ! ! A19 A(1,9,11) 89.777 calculate D2E/DX2 analytically ! ! A20 A(1,9,12) 102.1719 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 115.0553 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 120.0805 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 119.4173 calculate D2E/DX2 analytically ! ! A24 A(3,11,9) 90.223 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 117.3668 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 122.6882 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 117.3554 calculate D2E/DX2 analytically ! ! A28 A(6,14,12) 102.1435 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 89.8031 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 101.085 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 119.4476 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 120.0725 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 115.0258 calculate D2E/DX2 analytically ! ! A34 A(7,15,14) 90.1961 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,11) 102.1449 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,11) -103.8484 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,11) 0.0158 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -16.1058 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -177.355 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -168.7895 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 29.9612 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,5) 94.4791 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,6) -66.7702 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -0.006 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) -115.5216 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) 124.3707 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,10) 115.4834 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,11) -0.0322 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,12) -120.1399 calculate D2E/DX2 analytically ! ! D16 D(4,1,9,10) -124.3709 calculate D2E/DX2 analytically ! ! D17 D(4,1,9,11) 120.1135 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,12) 0.0058 calculate D2E/DX2 analytically ! ! D19 D(1,3,11,9) -0.0324 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) -29.9536 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) 177.3882 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,14) 66.7725 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,7) 168.7963 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) 16.138 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,14) -94.4777 calculate D2E/DX2 analytically ! ! D26 D(4,6,7,15) 103.8911 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,15) -102.1297 calculate D2E/DX2 analytically ! ! D28 D(14,6,7,15) 0.0062 calculate D2E/DX2 analytically ! ! D29 D(4,6,14,12) 0.0097 calculate D2E/DX2 analytically ! ! D30 D(4,6,14,15) -120.1323 calculate D2E/DX2 analytically ! ! D31 D(4,6,14,16) 124.3749 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,12) 120.1293 calculate D2E/DX2 analytically ! ! D33 D(7,6,14,15) -0.0127 calculate D2E/DX2 analytically ! ! D34 D(7,6,14,16) -115.5055 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,12) -124.3686 calculate D2E/DX2 analytically ! ! D36 D(8,6,14,15) 115.4895 calculate D2E/DX2 analytically ! ! D37 D(8,6,14,16) -0.0033 calculate D2E/DX2 analytically ! ! D38 D(6,7,15,14) -0.0127 calculate D2E/DX2 analytically ! ! D39 D(1,9,11,3) 0.0158 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,3) -102.1083 calculate D2E/DX2 analytically ! ! D41 D(12,9,11,3) 103.8942 calculate D2E/DX2 analytically ! ! D42 D(1,9,12,13) -94.4684 calculate D2E/DX2 analytically ! ! D43 D(1,9,12,14) 66.7832 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,13) 16.1301 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,14) 177.3817 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 168.8096 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -29.9388 calculate D2E/DX2 analytically ! ! D48 D(9,12,14,6) -66.7801 calculate D2E/DX2 analytically ! ! D49 D(9,12,14,15) 29.9646 calculate D2E/DX2 analytically ! ! D50 D(9,12,14,16) -177.3806 calculate D2E/DX2 analytically ! ! D51 D(13,12,14,6) 94.4735 calculate D2E/DX2 analytically ! ! D52 D(13,12,14,15) -168.7819 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,16) -16.1271 calculate D2E/DX2 analytically ! ! D54 D(6,14,15,7) 0.0062 calculate D2E/DX2 analytically ! ! D55 D(12,14,15,7) -103.8586 calculate D2E/DX2 analytically ! ! D56 D(16,14,15,7) 102.1627 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -1.102401 -1.204416 0.178480 2 1 0 -1.310244 -2.121539 -0.340222 3 1 0 -1.098436 -1.279207 1.249794 4 6 0 -1.389656 0.002465 -0.413859 5 1 0 -1.566871 0.002763 -1.475544 6 6 0 -1.097565 1.208357 0.178266 7 1 0 -1.093296 1.282845 1.249548 8 1 0 -1.302235 2.126188 -0.340404 9 6 0 1.097596 -1.208349 0.178266 10 1 0 1.302005 -2.126256 -0.340375 11 1 0 1.093387 -1.282522 1.249624 12 6 0 1.389552 -0.002554 -0.413952 13 1 0 1.566574 -0.002754 -1.475672 14 6 0 1.102431 1.204458 0.178429 15 1 0 1.098794 1.279198 1.249725 16 1 0 1.310577 2.121516 -0.340257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073948 0.000000 3 H 1.073929 1.811777 0.000000 4 C 1.374753 2.126764 2.120197 0.000000 5 H 2.099717 2.422287 3.048007 1.076374 0.000000 6 C 2.412779 3.376725 2.708533 1.374811 2.099713 7 H 2.708088 3.763544 2.562058 2.119935 3.047788 8 H 3.376699 4.247735 3.763905 2.126790 2.422294 9 C 2.200000 2.626869 2.444534 2.828975 3.361735 10 H 2.626817 2.612253 3.001374 3.432476 3.748570 11 H 2.444368 3.001500 2.191825 3.253286 4.019387 12 C 2.829360 3.432846 3.253917 2.779212 3.141249 13 H 3.362088 3.748944 4.019922 3.141141 3.133449 14 C 3.265572 4.141529 3.487152 2.829503 3.362272 15 H 3.487286 4.460539 3.372426 3.254219 4.020217 16 H 4.141664 4.987206 4.460552 3.433227 3.749360 6 7 8 9 10 6 C 0.000000 7 H 1.073877 0.000000 8 H 1.073928 1.811858 0.000000 9 C 3.264843 3.486215 4.140934 0.000000 10 H 4.140842 4.459517 4.986516 1.073930 0.000000 11 H 3.486052 3.370859 4.459428 1.073931 1.812045 12 C 2.828919 3.253308 3.432589 1.374737 2.126778 13 H 3.361539 4.019266 3.748505 2.099741 2.422428 14 C 2.200000 2.444311 2.627012 2.412811 3.376780 15 H 2.444798 2.192093 3.001806 2.708489 3.763885 16 H 2.627142 3.001575 2.612816 3.376719 4.247781 11 12 13 14 15 11 H 0.000000 12 C 2.119792 0.000000 13 H 3.047779 1.076377 0.000000 14 C 2.707879 1.374857 2.099724 0.000000 15 H 2.561726 2.120200 3.047952 1.073905 0.000000 16 H 3.763293 2.126815 2.422236 1.073945 1.811738 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 -1.101963 -1.204817 0.178480 2 1 0 -1.309473 -2.122015 -0.340222 3 1 0 -1.097971 -1.279606 1.249794 4 6 0 -1.389656 0.001960 -0.413859 5 1 0 -1.566872 0.002194 -1.475544 6 6 0 -1.098004 1.207958 0.178266 7 1 0 -1.093762 1.282448 1.249548 8 1 0 -1.303007 2.125714 -0.340404 9 6 0 1.098035 -1.207950 0.178266 10 1 0 1.302778 -2.125782 -0.340375 11 1 0 1.093853 -1.282125 1.249624 12 6 0 1.389553 -0.002049 -0.413952 13 1 0 1.566575 -0.002185 -1.475672 14 6 0 1.101993 1.204858 0.178429 15 1 0 1.098329 1.279598 1.249725 16 1 0 1.309806 2.121993 -0.340257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348814 3.6654281 2.3424173 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9644895803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724491. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602120704 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0016 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700767. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.66D-02 8.65D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.76D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.81D-05 9.06D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.58D-07 6.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 7.95D-10 4.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.53D-12 3.19D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.40D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 299 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16904 -11.16849 -11.16806 -11.16780 -11.15166 Alpha occ. eigenvalues -- -11.15075 -1.09114 -1.04230 -0.94128 -0.88134 Alpha occ. eigenvalues -- -0.77352 -0.72635 -0.66392 -0.63043 -0.61299 Alpha occ. eigenvalues -- -0.56805 -0.54072 -0.51772 -0.50801 -0.48519 Alpha occ. eigenvalues -- -0.47700 -0.30114 -0.30004 Alpha virt. eigenvalues -- 0.15488 0.15615 0.26547 0.28658 0.30604 Alpha virt. eigenvalues -- 0.31648 0.33891 0.35869 0.37823 0.38478 Alpha virt. eigenvalues -- 0.38736 0.42495 0.42920 0.48697 0.54477 Alpha virt. eigenvalues -- 0.59300 0.63694 0.83882 0.86781 0.96640 Alpha virt. eigenvalues -- 0.96870 0.98630 1.00108 1.01141 1.07088 Alpha virt. eigenvalues -- 1.07934 1.09200 1.12178 1.15904 1.17909 Alpha virt. eigenvalues -- 1.26239 1.26483 1.32186 1.32793 1.32872 Alpha virt. eigenvalues -- 1.37072 1.37295 1.38470 1.40550 1.41362 Alpha virt. eigenvalues -- 1.43828 1.47602 1.48639 1.60476 1.78871 Alpha virt. eigenvalues -- 1.83782 1.85517 1.96910 2.10135 2.63347 Alpha virt. eigenvalues -- 2.66378 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.321386 0.393435 0.396192 0.439655 -0.042874 -0.103300 2 H 0.393435 0.466858 -0.023237 -0.045114 -0.002326 0.003097 3 H 0.396192 -0.023237 0.476230 -0.054999 0.002340 0.000976 4 C 0.439655 -0.045114 -0.054999 5.278736 0.407335 0.439572 5 H -0.042874 -0.002326 0.002340 0.407335 0.467035 -0.042877 6 C -0.103300 0.003097 0.000976 0.439572 -0.042877 5.321392 7 H 0.000979 -0.000020 0.001742 -0.055050 0.002342 0.396197 8 H 0.003096 -0.000057 -0.000020 -0.045108 -0.002325 0.393444 9 C 0.082037 -0.007495 -0.014117 -0.028974 0.000415 -0.018435 10 H -0.007502 -0.000001 0.000149 0.000340 -0.000006 0.000096 11 H -0.014122 0.000150 -0.001139 -0.000042 -0.000003 0.000292 12 C -0.028926 0.000340 -0.000041 -0.081911 -0.000188 -0.028974 13 H 0.000413 -0.000006 -0.000003 -0.000188 0.000057 0.000415 14 C -0.018400 0.000096 0.000290 -0.028927 0.000413 0.082195 15 H 0.000290 -0.000003 -0.000043 -0.000040 -0.000003 -0.014111 16 H 0.000096 -0.000001 -0.000003 0.000340 -0.000006 -0.007493 7 8 9 10 11 12 1 C 0.000979 0.003096 0.082037 -0.007502 -0.014122 -0.028926 2 H -0.000020 -0.000057 -0.007495 -0.000001 0.000150 0.000340 3 H 0.001742 -0.000020 -0.014117 0.000149 -0.001139 -0.000041 4 C -0.055050 -0.045108 -0.028974 0.000340 -0.000042 -0.081911 5 H 0.002342 -0.002325 0.000415 -0.000006 -0.000003 -0.000188 6 C 0.396197 0.393444 -0.018435 0.000096 0.000292 -0.028974 7 H 0.476276 -0.023222 0.000291 -0.000003 -0.000043 -0.000043 8 H -0.023222 0.466846 0.000096 -0.000001 -0.000003 0.000340 9 C 0.000291 0.000096 5.321531 0.393452 0.396214 0.439620 10 H -0.000003 -0.000001 0.393452 0.466795 -0.023203 -0.045107 11 H -0.000043 -0.000003 0.396214 -0.023203 0.476276 -0.055080 12 C -0.000043 0.000340 0.439620 -0.045107 -0.055080 5.278737 13 H -0.000003 -0.000006 -0.042871 -0.002323 0.002342 0.407326 14 C -0.014123 -0.007501 -0.103291 0.003095 0.000978 0.439582 15 H -0.001138 0.000150 0.000977 -0.000020 0.001743 -0.055006 16 H 0.000150 -0.000001 0.003097 -0.000057 -0.000020 -0.045111 13 14 15 16 1 C 0.000413 -0.018400 0.000290 0.000096 2 H -0.000006 0.000096 -0.000003 -0.000001 3 H -0.000003 0.000290 -0.000043 -0.000003 4 C -0.000188 -0.028927 -0.000040 0.000340 5 H 0.000057 0.000413 -0.000003 -0.000006 6 C 0.000415 0.082195 -0.014111 -0.007493 7 H -0.000003 -0.014123 -0.001138 0.000150 8 H -0.000006 -0.007501 0.000150 -0.000001 9 C -0.042871 -0.103291 0.000977 0.003097 10 H -0.002323 0.003095 -0.000020 -0.000057 11 H 0.002342 0.000978 0.001743 -0.000020 12 C 0.407326 0.439582 -0.055006 -0.045111 13 H 0.467042 -0.042879 0.002340 -0.002326 14 C -0.042879 5.321336 0.396178 0.393432 15 H 0.002340 0.396178 0.476262 -0.023241 16 H -0.002326 0.393432 -0.023241 0.466872 Mulliken charges: 1 1 C -0.422456 2 H 0.214284 3 H 0.215684 4 C -0.225622 5 H 0.210672 6 C -0.422485 7 H 0.215668 8 H 0.214271 9 C -0.422548 10 H 0.214296 11 H 0.215661 12 C -0.225556 13 H 0.210669 14 C -0.422473 15 H 0.215665 16 H 0.214272 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007512 4 C -0.014950 6 C 0.007454 9 C 0.007408 12 C -0.014887 14 C 0.007464 APT charges: 1 1 C -0.977299 2 H 0.532577 3 H 0.403134 4 C -0.361260 5 H 0.444683 6 C -0.977370 7 H 0.402898 8 H 0.532618 9 C -0.977220 10 H 0.532606 11 H 0.402798 12 C -0.361166 13 H 0.444647 14 C -0.977441 15 H 0.403147 16 H 0.532649 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041589 4 C 0.083423 6 C -0.041854 9 C -0.041815 12 C 0.083481 14 C -0.041646 Electronic spatial extent (au): = 594.2695 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0002 Z= 0.1458 Tot= 0.1458 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.6574 YY= -35.6728 ZZ= -36.1030 XY= 0.0163 XZ= 0.0006 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8464 YY= 3.1383 ZZ= 2.7081 XY= 0.0163 XZ= 0.0006 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -0.0023 ZZZ= 1.3707 XYY= 0.0005 XXY= 0.0040 XXZ= -2.5395 XZZ= 0.0004 YZZ= 0.0000 YYZ= -1.4279 XYZ= 0.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.0746 YYYY= -307.1163 ZZZZ= -89.0031 XXXY= 0.1121 XXXZ= 0.0043 YYYX= 0.0429 YYYZ= 0.0034 ZZZX= 0.0014 ZZZY= -0.0001 XXYY= -117.3559 XXZZ= -77.7135 YYZZ= -68.1574 XXYZ= 0.0000 YYXZ= -0.0008 ZZXY= 0.0072 N-N= 2.279644895803D+02 E-N=-9.942825759548D+02 KE= 2.312232422028D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 60.418 0.036 75.898 0.002 -0.003 47.308 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 0.005416867 -0.003236609 0.001842136 2 1 0.000497466 0.000372687 0.000036901 3 1 -0.001279755 0.000091419 -0.000189306 4 6 -0.004377397 0.000031380 -0.003400657 5 1 -0.000314980 -0.000009330 -0.000038125 6 6 0.005437166 0.003182124 0.001862808 7 1 -0.001291173 -0.000037590 -0.000146963 8 1 0.000507761 -0.000358116 0.000040606 9 6 -0.005401598 -0.003164470 0.001899429 10 1 -0.000499561 0.000361200 0.000055582 11 1 0.001288654 0.000011037 -0.000191263 12 6 0.004383829 0.000042379 -0.003406653 13 1 0.000315768 -0.000006048 -0.000036564 14 6 -0.005437103 0.003173794 0.001808621 15 1 0.001268700 -0.000085661 -0.000166828 16 1 -0.000514646 -0.000368197 0.000030276 ------------------------------------------------------------------- Cartesian Forces: Max 0.005437166 RMS 0.002245846 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003687686 RMS 0.000854378 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06153 0.00238 0.00729 0.01135 0.01255 Eigenvalues --- 0.01364 0.01496 0.01792 0.02677 0.03005 Eigenvalues --- 0.03048 0.03083 0.03191 0.03228 0.03493 Eigenvalues --- 0.04832 0.05292 0.06133 0.06164 0.06213 Eigenvalues --- 0.07179 0.07273 0.07760 0.07780 0.11609 Eigenvalues --- 0.14489 0.14839 0.20096 0.33606 0.34841 Eigenvalues --- 0.38511 0.38656 0.38930 0.39637 0.39656 Eigenvalues --- 0.39725 0.39871 0.40207 0.40314 0.45041 Eigenvalues --- 0.49589 0.59570 Eigenvectors required to have negative eigenvalues: R10 R4 D55 D2 D26 1 -0.50271 0.50254 -0.15328 0.15325 0.15318 D41 R16 R7 R14 R3 1 -0.15317 0.13396 0.13394 -0.13389 -0.13389 RFO step: Lambda0=4.676562134D-09 Lambda=-1.28631354D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01523773 RMS(Int)= 0.00040661 Iteration 2 RMS(Cart)= 0.00037483 RMS(Int)= 0.00018634 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00018634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02947 -0.00043 0.00000 -0.00018 -0.00018 2.02929 R2 2.02943 -0.00020 0.00000 0.00047 0.00046 2.02990 R3 2.59791 0.00367 0.00000 0.01165 0.01165 2.60956 R4 4.15740 -0.00218 0.00000 -0.10939 -0.10943 4.04797 R5 4.14195 -0.00010 0.00000 -0.00148 -0.00144 4.14051 R6 2.03405 0.00009 0.00000 -0.00008 -0.00008 2.03397 R7 2.59802 0.00367 0.00000 0.01153 0.01153 2.60955 R8 2.02933 -0.00016 0.00000 0.00057 0.00057 2.02990 R9 2.02943 -0.00042 0.00000 -0.00014 -0.00014 2.02929 R10 4.15740 -0.00221 0.00000 -0.10934 -0.10938 4.04802 R11 4.14246 -0.00011 0.00000 -0.00195 -0.00191 4.14055 R12 2.02943 -0.00043 0.00000 -0.00014 -0.00014 2.02929 R13 2.02944 -0.00020 0.00000 0.00046 0.00047 2.02990 R14 2.59788 0.00369 0.00000 0.01168 0.01168 2.60956 R15 2.03406 0.00009 0.00000 -0.00009 -0.00009 2.03397 R16 2.59810 0.00363 0.00000 0.01145 0.01145 2.60956 R17 2.02939 -0.00017 0.00000 0.00051 0.00051 2.02990 R18 2.02946 -0.00043 0.00000 -0.00017 -0.00017 2.02929 A1 2.00761 0.00006 0.00000 -0.00476 -0.00504 2.00257 A2 2.09573 0.00000 0.00000 -0.00637 -0.00666 2.08906 A3 1.76395 -0.00038 0.00000 -0.00106 -0.00104 1.76292 A4 2.08487 -0.00028 0.00000 -0.00973 -0.01038 2.07450 A5 1.56708 0.00050 0.00000 0.02650 0.02652 1.59359 A6 1.78286 0.00037 0.00000 0.02007 0.02029 1.80315 A7 1.57452 -0.00050 0.00000 -0.02649 -0.02652 1.54800 A8 2.04838 0.00058 0.00000 0.00201 0.00167 2.05005 A9 2.14130 -0.00131 0.00000 -0.01676 -0.01703 2.12428 A10 2.04829 0.00060 0.00000 0.00211 0.00176 2.05005 A11 2.08442 -0.00027 0.00000 -0.00930 -0.00993 2.07449 A12 2.09571 0.00000 0.00000 -0.00634 -0.00662 2.08909 A13 1.78333 0.00034 0.00000 0.01957 0.01977 1.80310 A14 2.00785 0.00005 0.00000 -0.00500 -0.00528 2.00258 A15 1.56687 0.00053 0.00000 0.02672 0.02673 1.59360 A16 1.76413 -0.00038 0.00000 -0.00125 -0.00122 1.76291 A17 1.57474 -0.00053 0.00000 -0.02674 -0.02675 1.54799 A18 1.76391 -0.00038 0.00000 -0.00102 -0.00098 1.76292 A19 1.56690 0.00052 0.00000 0.02668 0.02669 1.59359 A20 1.78324 0.00033 0.00000 0.01967 0.01988 1.80311 A21 2.00809 0.00004 0.00000 -0.00523 -0.00552 2.00258 A22 2.09580 0.00000 0.00000 -0.00643 -0.00671 2.08909 A23 2.08422 -0.00025 0.00000 -0.00911 -0.00975 2.07448 A24 1.57469 -0.00052 0.00000 -0.02668 -0.02669 1.54800 A25 2.04844 0.00059 0.00000 0.00197 0.00162 2.05006 A26 2.14131 -0.00131 0.00000 -0.01678 -0.01705 2.12426 A27 2.04824 0.00059 0.00000 0.00216 0.00181 2.05005 A28 1.78274 0.00038 0.00000 0.02019 0.02040 1.80314 A29 1.56736 0.00050 0.00000 0.02620 0.02622 1.59358 A30 1.76427 -0.00040 0.00000 -0.00139 -0.00136 1.76291 A31 2.08475 -0.00028 0.00000 -0.00963 -0.01026 2.07449 A32 2.09566 0.00000 0.00000 -0.00631 -0.00658 2.08908 A33 2.00758 0.00006 0.00000 -0.00473 -0.00500 2.00258 A34 1.57422 -0.00050 0.00000 -0.02618 -0.02620 1.54801 D1 1.78276 -0.00018 0.00000 0.01077 0.01072 1.79348 D2 -1.81250 -0.00068 0.00000 -0.03751 -0.03742 -1.84991 D3 0.00028 -0.00001 0.00000 -0.00022 -0.00022 0.00005 D4 -0.28110 -0.00004 0.00000 -0.02088 -0.02080 -0.30190 D5 -3.09543 0.00029 0.00000 0.02291 0.02293 -3.07249 D6 -2.94593 0.00048 0.00000 0.02950 0.02940 -2.91654 D7 0.52292 0.00081 0.00000 0.07329 0.07313 0.59605 D8 1.64897 -0.00025 0.00000 -0.01101 -0.01093 1.63804 D9 -1.16536 0.00008 0.00000 0.03278 0.03280 -1.13255 D10 -0.00010 -0.00001 0.00000 0.00000 0.00001 -0.00010 D11 -2.01623 -0.00012 0.00000 -0.00028 -0.00013 -2.01636 D12 2.17068 -0.00003 0.00000 0.00014 0.00002 2.17070 D13 2.01556 0.00013 0.00000 0.00074 0.00059 2.01616 D14 -0.00056 0.00001 0.00000 0.00045 0.00046 -0.00011 D15 -2.09684 0.00010 0.00000 0.00088 0.00060 -2.09623 D16 -2.17068 0.00000 0.00000 -0.00032 -0.00019 -2.17087 D17 2.09638 -0.00011 0.00000 -0.00061 -0.00033 2.09605 D18 0.00010 -0.00002 0.00000 -0.00018 -0.00018 -0.00008 D19 -0.00056 0.00001 0.00000 0.00047 0.00046 -0.00010 D20 -0.52279 -0.00082 0.00000 -0.07334 -0.07319 -0.59598 D21 3.09601 -0.00031 0.00000 -0.02347 -0.02350 3.07251 D22 1.16540 -0.00007 0.00000 -0.03277 -0.03279 1.13261 D23 2.94605 -0.00048 0.00000 -0.02954 -0.02944 2.91661 D24 0.28166 0.00002 0.00000 0.02033 0.02025 0.30192 D25 -1.64895 0.00026 0.00000 0.01103 0.01096 -1.63799 D26 1.81324 0.00066 0.00000 0.03678 0.03670 1.84994 D27 -1.78250 0.00017 0.00000 -0.01095 -0.01089 -1.79339 D28 0.00011 0.00000 0.00000 -0.00008 -0.00008 0.00003 D29 0.00017 -0.00001 0.00000 -0.00023 -0.00023 -0.00006 D30 -2.09670 0.00011 0.00000 0.00078 0.00050 -2.09621 D31 2.17075 -0.00002 0.00000 0.00009 -0.00004 2.17072 D32 2.09665 -0.00012 0.00000 -0.00085 -0.00057 2.09608 D33 -0.00022 0.00000 0.00000 0.00016 0.00016 -0.00006 D34 -2.01595 -0.00013 0.00000 -0.00053 -0.00037 -2.01632 D35 -2.17064 0.00001 0.00000 -0.00033 -0.00020 -2.17084 D36 2.01567 0.00013 0.00000 0.00068 0.00053 2.01620 D37 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D38 -0.00022 0.00000 0.00000 0.00016 0.00016 -0.00006 D39 0.00028 -0.00001 0.00000 -0.00022 -0.00022 0.00005 D40 -1.78213 0.00016 0.00000 -0.01132 -0.01126 -1.79338 D41 1.81330 0.00065 0.00000 0.03675 0.03667 1.84997 D42 -1.64878 0.00026 0.00000 0.01088 0.01080 -1.63798 D43 1.16559 -0.00007 0.00000 -0.03295 -0.03297 1.13262 D44 0.28152 0.00002 0.00000 0.02051 0.02043 0.30195 D45 3.09589 -0.00031 0.00000 -0.02332 -0.02334 3.07255 D46 2.94628 -0.00048 0.00000 -0.02975 -0.02966 2.91663 D47 -0.52253 -0.00081 0.00000 -0.07358 -0.07343 -0.59596 D48 -1.16553 0.00007 0.00000 0.03295 0.03297 -1.13256 D49 0.52298 0.00081 0.00000 0.07321 0.07304 0.59602 D50 -3.09588 0.00030 0.00000 0.02337 0.02339 -3.07248 D51 1.64887 -0.00026 0.00000 -0.01091 -0.01083 1.63804 D52 -2.94580 0.00048 0.00000 0.02935 0.02924 -2.91656 D53 -0.28147 -0.00004 0.00000 -0.02049 -0.02041 -0.30188 D54 0.00011 0.00000 0.00000 -0.00008 -0.00008 0.00003 D55 -1.81267 -0.00070 0.00000 -0.03733 -0.03724 -1.84992 D56 1.78307 -0.00019 0.00000 0.01042 0.01037 1.79344 Item Value Threshold Converged? Maximum Force 0.003688 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.057680 0.001800 NO RMS Displacement 0.015220 0.001200 NO Predicted change in Energy=-6.897876D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.073283 -1.204062 0.178387 2 1 0 -1.280054 -2.121498 -0.339997 3 1 0 -1.097901 -1.277707 1.249751 4 6 0 -1.389003 0.002629 -0.414195 5 1 0 -1.565746 0.002970 -1.475914 6 6 0 -1.068778 1.208115 0.178412 7 1 0 -1.093055 1.281806 1.249785 8 1 0 -1.272123 2.126341 -0.339925 9 6 0 1.068805 -1.208083 0.178373 10 1 0 1.272126 -2.126338 -0.339922 11 1 0 1.093159 -1.281707 1.249748 12 6 0 1.388996 -0.002624 -0.414315 13 1 0 1.565653 -0.003003 -1.476048 14 6 0 1.073336 1.204088 0.178256 15 1 0 1.098024 1.277755 1.249617 16 1 0 1.280054 2.121512 -0.340168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073854 0.000000 3 H 1.074175 1.808994 0.000000 4 C 1.380918 2.128212 2.119603 0.000000 5 H 2.106219 2.425961 3.047665 1.076330 0.000000 6 C 2.412181 3.376345 2.707014 1.380914 2.106216 7 H 2.706996 3.760964 2.559517 2.119601 3.047670 8 H 3.376355 4.247846 3.760980 2.128223 2.425983 9 C 2.142093 2.572969 2.418122 2.803174 3.338289 10 H 2.572972 2.552185 2.977292 3.408757 3.725312 11 H 2.418123 2.977361 2.191064 3.252592 4.018632 12 C 2.803136 3.408662 3.252632 2.778004 3.139670 13 H 3.338216 3.725142 4.018628 3.139675 3.131405 14 C 3.226014 4.106891 3.467230 2.803144 3.338221 15 H 3.467208 4.442639 3.369343 3.252618 4.018616 16 H 4.106890 4.955531 4.442658 3.408667 3.725147 6 7 8 9 10 6 C 0.000000 7 H 1.074179 0.000000 8 H 1.073854 1.809000 0.000000 9 C 3.226030 3.467147 4.106941 0.000000 10 H 4.106955 4.442600 4.955652 1.073854 0.000000 11 H 3.467124 3.369144 4.442569 1.074178 1.809000 12 C 2.803188 3.252624 3.408751 1.380918 2.128229 13 H 3.338303 4.018660 3.725300 2.106226 2.426004 14 C 2.142118 2.418153 2.572983 2.412176 3.376354 15 H 2.418132 2.191083 2.977305 2.706992 3.760957 16 H 2.572981 2.977365 2.552182 3.376347 4.247858 11 12 13 14 15 11 H 0.000000 12 C 2.119594 0.000000 13 H 3.047671 1.076329 0.000000 14 C 2.706966 1.380918 2.106221 0.000000 15 H 2.559467 2.119600 3.047666 1.074175 0.000000 16 H 3.760940 2.128220 2.425975 1.073854 1.809000 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 -1.070934 -1.206175 0.178464 2 1 0 -1.275905 -2.124014 -0.339919 3 1 0 -1.095407 -1.279868 1.249828 4 6 0 -1.389018 -0.000105 -0.414118 5 1 0 -1.565761 -0.000110 -1.475837 6 6 0 -1.071156 1.206006 0.178489 7 1 0 -1.095578 1.279650 1.249862 8 1 0 -1.276301 2.123833 -0.339847 9 6 0 1.071159 -1.205997 0.178451 10 1 0 1.276279 -2.123852 -0.339844 11 1 0 1.095657 -1.279573 1.249826 12 6 0 1.388986 0.000088 -0.414237 13 1 0 1.565644 0.000055 -1.475970 14 6 0 1.070961 1.206179 0.178334 15 1 0 1.095505 1.279893 1.249695 16 1 0 1.275881 2.124006 -0.340091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5364533 3.7573407 2.3802438 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8483112561 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_1st.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000004 -0.000798 Ang= 0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602799644 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0017 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 0.000359380 -0.000203654 0.000123247 2 1 -0.000072423 -0.000006870 0.000005295 3 1 -0.000123994 -0.000072234 0.000020967 4 6 -0.000459264 0.000003402 -0.000266732 5 1 -0.000017346 0.000000342 -0.000030182 6 6 0.000358661 0.000196527 0.000124571 7 1 -0.000123454 0.000072930 0.000017982 8 1 -0.000072052 0.000006266 0.000004386 9 6 -0.000363800 -0.000197216 0.000125267 10 1 0.000071574 -0.000006486 0.000003976 11 1 0.000125533 -0.000073986 0.000018669 12 6 0.000458445 0.000004057 -0.000264604 13 1 0.000017829 -0.000000783 -0.000030028 14 6 -0.000355516 0.000198318 0.000121240 15 1 0.000123728 0.000073038 0.000020577 16 1 0.000072700 0.000006349 0.000005369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459264 RMS 0.000171169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000363890 RMS 0.000076516 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06151 0.00238 0.00729 0.01135 0.01255 Eigenvalues --- 0.01403 0.01496 0.01790 0.02676 0.03005 Eigenvalues --- 0.03047 0.03092 0.03190 0.03227 0.03492 Eigenvalues --- 0.04830 0.05289 0.06131 0.06160 0.06216 Eigenvalues --- 0.07171 0.07288 0.07758 0.07783 0.11601 Eigenvalues --- 0.14469 0.14821 0.20077 0.33606 0.34840 Eigenvalues --- 0.38511 0.38649 0.38930 0.39631 0.39656 Eigenvalues --- 0.39725 0.39867 0.40199 0.40307 0.45037 Eigenvalues --- 0.49588 0.59585 Eigenvectors required to have negative eigenvalues: R10 R4 D2 D55 D41 1 -0.50555 0.50549 0.15031 -0.15030 -0.15024 D26 R16 R7 R3 R14 1 0.15020 0.13352 0.13349 -0.13345 -0.13344 RFO step: Lambda0=1.433958056D-10 Lambda=-5.74333787D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079491 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02929 0.00002 0.00000 0.00015 0.00015 2.02944 R2 2.02990 0.00003 0.00000 0.00013 0.00013 2.03003 R3 2.60956 0.00036 0.00000 0.00096 0.00096 2.61052 R4 4.04797 0.00004 0.00000 -0.00396 -0.00396 4.04401 R5 4.14051 0.00004 0.00000 0.00231 0.00231 4.14282 R6 2.03397 0.00003 0.00000 0.00007 0.00007 2.03404 R7 2.60955 0.00036 0.00000 0.00097 0.00097 2.61052 R8 2.02990 0.00003 0.00000 0.00012 0.00012 2.03003 R9 2.02929 0.00002 0.00000 0.00015 0.00015 2.02944 R10 4.04802 0.00004 0.00000 -0.00401 -0.00401 4.04401 R11 4.14055 0.00004 0.00000 0.00227 0.00227 4.14281 R12 2.02929 0.00002 0.00000 0.00015 0.00015 2.02944 R13 2.02990 0.00003 0.00000 0.00013 0.00013 2.03003 R14 2.60956 0.00036 0.00000 0.00096 0.00096 2.61052 R15 2.03397 0.00003 0.00000 0.00007 0.00007 2.03404 R16 2.60956 0.00036 0.00000 0.00096 0.00096 2.61052 R17 2.02990 0.00003 0.00000 0.00013 0.00013 2.03003 R18 2.02929 0.00002 0.00000 0.00015 0.00015 2.02944 A1 2.00257 -0.00003 0.00000 -0.00093 -0.00093 2.00164 A2 2.08906 -0.00004 0.00000 -0.00097 -0.00097 2.08809 A3 1.76292 0.00004 0.00000 0.00122 0.00122 1.76414 A4 2.07450 0.00003 0.00000 -0.00015 -0.00015 2.07434 A5 1.59359 0.00000 0.00000 0.00154 0.00154 1.59514 A6 1.80315 0.00003 0.00000 0.00130 0.00130 1.80445 A7 1.54800 0.00000 0.00000 -0.00154 -0.00154 1.54646 A8 2.05005 0.00001 0.00000 -0.00015 -0.00015 2.04989 A9 2.12428 -0.00003 0.00000 -0.00050 -0.00050 2.12378 A10 2.05005 0.00001 0.00000 -0.00016 -0.00016 2.04989 A11 2.07449 0.00003 0.00000 -0.00015 -0.00015 2.07434 A12 2.08909 -0.00004 0.00000 -0.00099 -0.00100 2.08809 A13 1.80310 0.00003 0.00000 0.00135 0.00135 1.80445 A14 2.00258 -0.00003 0.00000 -0.00093 -0.00094 2.00164 A15 1.59360 0.00000 0.00000 0.00153 0.00153 1.59513 A16 1.76291 0.00004 0.00000 0.00123 0.00123 1.76414 A17 1.54799 0.00000 0.00000 -0.00153 -0.00153 1.54646 A18 1.76292 0.00004 0.00000 0.00122 0.00122 1.76414 A19 1.59359 0.00000 0.00000 0.00154 0.00154 1.59514 A20 1.80311 0.00004 0.00000 0.00134 0.00134 1.80445 A21 2.00258 -0.00003 0.00000 -0.00094 -0.00094 2.00164 A22 2.08909 -0.00004 0.00000 -0.00100 -0.00100 2.08809 A23 2.07448 0.00003 0.00000 -0.00013 -0.00013 2.07434 A24 1.54800 0.00000 0.00000 -0.00154 -0.00154 1.54646 A25 2.05006 0.00001 0.00000 -0.00017 -0.00017 2.04989 A26 2.12426 -0.00003 0.00000 -0.00049 -0.00049 2.12378 A27 2.05005 0.00001 0.00000 -0.00016 -0.00016 2.04989 A28 1.80314 0.00003 0.00000 0.00131 0.00131 1.80445 A29 1.59358 0.00000 0.00000 0.00156 0.00156 1.59514 A30 1.76291 0.00004 0.00000 0.00123 0.00123 1.76414 A31 2.07449 0.00003 0.00000 -0.00014 -0.00015 2.07434 A32 2.08908 -0.00004 0.00000 -0.00098 -0.00099 2.08809 A33 2.00258 -0.00003 0.00000 -0.00094 -0.00094 2.00164 A34 1.54801 0.00000 0.00000 -0.00156 -0.00156 1.54646 D1 1.79348 0.00004 0.00000 0.00192 0.00192 1.79540 D2 -1.84991 -0.00004 0.00000 -0.00242 -0.00242 -1.85233 D3 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D4 -0.30190 -0.00004 0.00000 -0.00199 -0.00199 -0.30389 D5 -3.07249 0.00000 0.00000 0.00050 0.00050 -3.07200 D6 -2.91654 0.00004 0.00000 0.00254 0.00254 -2.91400 D7 0.59605 0.00008 0.00000 0.00503 0.00503 0.60108 D8 1.63804 0.00001 0.00000 -0.00002 -0.00002 1.63803 D9 -1.13255 0.00006 0.00000 0.00247 0.00247 -1.13008 D10 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D11 -2.01636 0.00002 0.00000 0.00056 0.00056 -2.01580 D12 2.17070 -0.00001 0.00000 0.00004 0.00004 2.17073 D13 2.01616 -0.00002 0.00000 -0.00036 -0.00036 2.01579 D14 -0.00011 0.00000 0.00000 0.00010 0.00010 0.00000 D15 -2.09623 -0.00003 0.00000 -0.00042 -0.00042 -2.09666 D16 -2.17087 0.00001 0.00000 0.00014 0.00014 -2.17074 D17 2.09605 0.00003 0.00000 0.00060 0.00060 2.09665 D18 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D19 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D20 -0.59598 -0.00008 0.00000 -0.00510 -0.00510 -0.60108 D21 3.07251 0.00000 0.00000 -0.00051 -0.00051 3.07200 D22 1.13261 -0.00005 0.00000 -0.00252 -0.00252 1.13009 D23 2.91661 -0.00004 0.00000 -0.00261 -0.00261 2.91400 D24 0.30192 0.00004 0.00000 0.00197 0.00197 0.30389 D25 -1.63799 -0.00001 0.00000 -0.00003 -0.00003 -1.63802 D26 1.84994 0.00004 0.00000 0.00239 0.00239 1.85234 D27 -1.79339 -0.00004 0.00000 -0.00201 -0.00201 -1.79540 D28 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D29 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D30 -2.09621 -0.00003 0.00000 -0.00045 -0.00045 -2.09665 D31 2.17072 -0.00001 0.00000 0.00002 0.00002 2.17073 D32 2.09608 0.00003 0.00000 0.00057 0.00057 2.09665 D33 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D34 -2.01632 0.00002 0.00000 0.00053 0.00053 -2.01580 D35 -2.17084 0.00001 0.00000 0.00011 0.00011 -2.17074 D36 2.01620 -0.00002 0.00000 -0.00040 -0.00040 2.01580 D37 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D38 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D39 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D40 -1.79338 -0.00004 0.00000 -0.00201 -0.00201 -1.79540 D41 1.84997 0.00005 0.00000 0.00237 0.00237 1.85234 D42 -1.63798 -0.00001 0.00000 -0.00004 -0.00004 -1.63802 D43 1.13262 -0.00005 0.00000 -0.00253 -0.00253 1.13009 D44 0.30195 0.00004 0.00000 0.00194 0.00194 0.30389 D45 3.07255 0.00000 0.00000 -0.00055 -0.00055 3.07200 D46 2.91663 -0.00004 0.00000 -0.00263 -0.00263 2.91400 D47 -0.59596 -0.00008 0.00000 -0.00512 -0.00512 -0.60107 D48 -1.13256 0.00006 0.00000 0.00247 0.00247 -1.13009 D49 0.59602 0.00008 0.00000 0.00505 0.00505 0.60108 D50 -3.07248 0.00000 0.00000 0.00048 0.00049 -3.07200 D51 1.63804 0.00001 0.00000 -0.00002 -0.00002 1.63802 D52 -2.91656 0.00004 0.00000 0.00256 0.00256 -2.91400 D53 -0.30188 -0.00004 0.00000 -0.00201 -0.00201 -0.30389 D54 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D55 -1.84992 -0.00004 0.00000 -0.00242 -0.00242 -1.85233 D56 1.79344 0.00004 0.00000 0.00196 0.00196 1.79540 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.002739 0.001800 NO RMS Displacement 0.000795 0.001200 YES Predicted change in Energy=-2.871654D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072244 -1.204341 0.178394 2 1 0 -1.280332 -2.121436 -0.340227 3 1 0 -1.098487 -1.278864 1.249729 4 6 0 -1.389847 0.002613 -0.413828 5 1 0 -1.567194 0.002925 -1.475486 6 6 0 -1.067711 1.208388 0.178346 7 1 0 -1.093672 1.283050 1.249679 8 1 0 -1.272353 2.126238 -0.340310 9 6 0 1.067750 -1.208359 0.178313 10 1 0 1.272352 -2.126229 -0.340322 11 1 0 1.093794 -1.282977 1.249646 12 6 0 1.389838 -0.002606 -0.413934 13 1 0 1.567103 -0.002960 -1.475606 14 6 0 1.072281 1.204371 0.178265 15 1 0 1.098606 1.278935 1.249595 16 1 0 1.280330 2.121446 -0.340408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073933 0.000000 3 H 1.074244 1.808579 0.000000 4 C 1.381425 2.128144 2.120022 0.000000 5 H 2.106605 2.425698 3.047862 1.076369 0.000000 6 C 2.412734 3.376664 2.708363 1.381426 2.106605 7 H 2.708362 3.762070 2.561918 2.120022 3.047862 8 H 3.376664 4.247682 3.762071 2.128144 2.425699 9 C 2.139998 2.572175 2.417744 2.803010 3.338440 10 H 2.572174 2.552689 2.977780 3.409498 3.726247 11 H 2.417744 2.977782 2.192285 3.253976 4.020042 12 C 2.803011 3.409499 3.253978 2.779690 3.141809 13 H 3.338441 3.726246 4.020044 3.141808 3.134302 14 C 3.225041 4.106655 3.467957 2.803011 3.338441 15 H 3.467957 4.444031 3.371877 3.253978 4.020044 16 H 4.106656 4.955707 4.444031 3.409499 3.726247 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.073933 1.808579 0.000000 9 C 3.225036 3.467951 4.106652 0.000000 10 H 4.106652 4.444025 4.955705 1.073933 0.000000 11 H 3.467951 3.371869 4.444025 1.074244 1.808579 12 C 2.803008 3.253973 3.409496 1.381425 2.128144 13 H 3.338438 4.020040 3.726244 2.106605 2.425699 14 C 2.139996 2.417741 2.572172 2.412734 3.376664 15 H 2.417743 2.192282 2.977779 2.708362 3.762070 16 H 2.572173 2.977779 2.552687 3.376664 4.247682 11 12 13 14 15 11 H 0.000000 12 C 2.120021 0.000000 13 H 3.047862 1.076369 0.000000 14 C 2.708361 1.381426 2.106605 0.000000 15 H 2.561916 2.120022 3.047862 1.074245 0.000000 16 H 3.762069 2.128144 2.425698 1.073933 1.808579 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 -1.070005 -1.206354 0.178402 2 1 0 -1.276379 -2.123836 -0.340219 3 1 0 -1.096108 -1.280925 1.249737 4 6 0 -1.389861 0.000005 -0.413820 5 1 0 -1.567208 -0.000014 -1.475477 6 6 0 -1.069978 1.206380 0.178354 7 1 0 -1.096079 1.280993 1.249687 8 1 0 -1.276335 2.123847 -0.340302 9 6 0 1.069993 -1.206373 0.178321 10 1 0 1.276310 -2.123860 -0.340314 11 1 0 1.096176 -1.280943 1.249654 12 6 0 1.389829 -0.000022 -0.413926 13 1 0 1.567094 -0.000045 -1.475598 14 6 0 1.070018 1.206361 0.178273 15 1 0 1.096204 1.280974 1.249603 16 1 0 1.276353 2.123822 -0.340400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351066 3.7586027 2.3801517 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8322720605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_1st.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000046 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802484 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0017 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 -0.000004052 -0.000017943 0.000011198 2 1 0.000005586 -0.000002872 -0.000001599 3 1 0.000004788 -0.000002929 0.000003709 4 6 0.000010507 -0.000000061 -0.000025049 5 1 -0.000002182 -0.000000031 -0.000001779 6 6 -0.000003893 0.000018225 0.000011427 7 1 0.000004618 0.000002973 0.000003812 8 1 0.000005557 0.000002875 -0.000001655 9 6 0.000004117 -0.000018120 0.000011412 10 1 -0.000005607 -0.000002859 -0.000001678 11 1 -0.000004764 -0.000002983 0.000003719 12 6 -0.000010368 -0.000000064 -0.000025039 13 1 0.000002193 -0.000000012 -0.000001771 14 6 0.000003784 0.000017935 0.000011214 15 1 -0.000004700 0.000002972 0.000003682 16 1 -0.000005584 0.000002894 -0.000001602 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025049 RMS 0.000008798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025722 RMS 0.000005615 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06151 0.00238 0.00729 0.01136 0.01255 Eigenvalues --- 0.01421 0.01496 0.01789 0.02676 0.03004 Eigenvalues --- 0.03047 0.03107 0.03190 0.03227 0.03492 Eigenvalues --- 0.04829 0.05289 0.06131 0.06159 0.06217 Eigenvalues --- 0.07170 0.07292 0.07757 0.07799 0.11600 Eigenvalues --- 0.14467 0.14819 0.20079 0.33606 0.34839 Eigenvalues --- 0.38511 0.38648 0.38930 0.39630 0.39656 Eigenvalues --- 0.39725 0.39867 0.40198 0.40306 0.45037 Eigenvalues --- 0.49588 0.59545 Eigenvectors required to have negative eigenvalues: R10 R4 D55 D2 D41 1 -0.50572 0.50559 -0.15016 0.15015 -0.15008 D26 R16 R7 R3 R14 1 0.15006 0.13349 0.13346 -0.13341 -0.13340 RFO step: Lambda0=2.259616105D-13 Lambda=-1.30613375D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005194 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 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R2 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R3 2.61052 0.00003 0.00000 0.00003 0.00003 2.61055 R4 4.04401 -0.00001 0.00000 -0.00005 -0.00005 4.04396 R5 4.14282 0.00000 0.00000 -0.00007 -0.00007 4.14275 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 2.61052 0.00003 0.00000 0.00003 0.00003 2.61055 R8 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R9 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R10 4.04401 -0.00001 0.00000 -0.00005 -0.00005 4.04396 R11 4.14281 0.00000 0.00000 -0.00007 -0.00007 4.14275 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R14 2.61052 0.00003 0.00000 0.00004 0.00004 2.61055 R15 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R16 2.61052 0.00003 0.00000 0.00003 0.00003 2.61055 R17 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R18 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A2 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A3 1.76414 0.00000 0.00000 -0.00008 -0.00008 1.76406 A4 2.07434 0.00000 0.00000 0.00004 0.00004 2.07439 A5 1.59514 0.00000 0.00000 -0.00001 -0.00001 1.59513 A6 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 A7 1.54646 0.00000 0.00000 0.00001 0.00001 1.54646 A8 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A9 2.12378 0.00001 0.00000 0.00002 0.00002 2.12379 A10 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A11 2.07434 0.00000 0.00000 0.00004 0.00004 2.07439 A12 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A13 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 A14 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A15 1.59513 0.00000 0.00000 0.00000 0.00000 1.59513 A16 1.76414 0.00000 0.00000 -0.00008 -0.00008 1.76406 A17 1.54646 0.00000 0.00000 0.00000 0.00000 1.54646 A18 1.76414 0.00000 0.00000 -0.00008 -0.00008 1.76406 A19 1.59514 0.00000 0.00000 -0.00001 -0.00001 1.59513 A20 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 A21 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A22 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A23 2.07434 0.00000 0.00000 0.00004 0.00004 2.07439 A24 1.54646 0.00000 0.00000 0.00001 0.00001 1.54646 A25 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A26 2.12378 0.00001 0.00000 0.00002 0.00002 2.12379 A27 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A28 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 A29 1.59514 0.00000 0.00000 -0.00001 -0.00001 1.59513 A30 1.76414 0.00000 0.00000 -0.00008 -0.00008 1.76406 A31 2.07434 0.00000 0.00000 0.00004 0.00004 2.07439 A32 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A33 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A34 1.54646 0.00000 0.00000 0.00001 0.00001 1.54646 D1 1.79540 0.00000 0.00000 -0.00009 -0.00009 1.79530 D2 -1.85233 0.00000 0.00000 0.00003 0.00003 -1.85230 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -0.30389 0.00000 0.00000 0.00010 0.00010 -0.30379 D5 -3.07200 0.00000 0.00000 0.00006 0.00006 -3.07194 D6 -2.91400 0.00000 0.00000 -0.00003 -0.00003 -2.91403 D7 0.60108 0.00000 0.00000 -0.00007 -0.00007 0.60100 D8 1.63803 0.00000 0.00000 -0.00002 -0.00002 1.63800 D9 -1.13008 0.00000 0.00000 -0.00006 -0.00006 -1.13015 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D12 2.17073 0.00000 0.00000 -0.00004 -0.00004 2.17070 D13 2.01579 0.00000 0.00000 0.00000 0.00000 2.01580 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09666 0.00000 0.00000 -0.00003 -0.00003 -2.09669 D16 -2.17074 0.00000 0.00000 0.00004 0.00004 -2.17070 D17 2.09665 0.00000 0.00000 0.00004 0.00004 2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -0.60108 0.00000 0.00000 0.00007 0.00007 -0.60100 D21 3.07200 0.00000 0.00000 -0.00006 -0.00006 3.07194 D22 1.13009 0.00000 0.00000 0.00006 0.00006 1.13015 D23 2.91400 0.00000 0.00000 0.00003 0.00003 2.91403 D24 0.30389 0.00000 0.00000 -0.00010 -0.00010 0.30379 D25 -1.63802 0.00000 0.00000 0.00002 0.00002 -1.63800 D26 1.85234 0.00000 0.00000 -0.00004 -0.00004 1.85230 D27 -1.79540 0.00000 0.00000 0.00009 0.00009 -1.79531 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.09665 0.00000 0.00000 -0.00004 -0.00004 -2.09669 D31 2.17073 0.00000 0.00000 -0.00004 -0.00004 2.17070 D32 2.09665 0.00000 0.00000 0.00004 0.00004 2.09669 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D35 -2.17074 0.00000 0.00000 0.00004 0.00004 -2.17070 D36 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -1.79540 0.00000 0.00000 0.00009 0.00009 -1.79530 D41 1.85234 0.00000 0.00000 -0.00004 -0.00004 1.85230 D42 -1.63802 0.00000 0.00000 0.00002 0.00002 -1.63800 D43 1.13009 0.00000 0.00000 0.00006 0.00006 1.13015 D44 0.30389 0.00000 0.00000 -0.00010 -0.00010 0.30379 D45 3.07200 0.00000 0.00000 -0.00006 -0.00006 3.07194 D46 2.91400 0.00000 0.00000 0.00003 0.00003 2.91403 D47 -0.60107 0.00000 0.00000 0.00007 0.00007 -0.60100 D48 -1.13009 0.00000 0.00000 -0.00006 -0.00006 -1.13015 D49 0.60108 0.00000 0.00000 -0.00007 -0.00007 0.60100 D50 -3.07200 0.00000 0.00000 0.00006 0.00006 -3.07194 D51 1.63802 0.00000 0.00000 -0.00002 -0.00002 1.63800 D52 -2.91400 0.00000 0.00000 -0.00003 -0.00003 -2.91403 D53 -0.30389 0.00000 0.00000 0.00010 0.00010 -0.30379 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -1.85233 0.00000 0.00000 0.00003 0.00003 -1.85230 D56 1.79540 0.00000 0.00000 -0.00009 -0.00009 1.79530 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000188 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-6.530552D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3814 -DE/DX = 0.0 ! ! R4 R(1,9) 2.14 -DE/DX = 0.0 ! ! R5 R(3,11) 2.1923 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0764 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3814 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0739 -DE/DX = 0.0 ! ! R10 R(6,14) 2.14 -DE/DX = 0.0 ! ! R11 R(7,15) 2.1923 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0739 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3814 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0764 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3814 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6854 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.6387 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.0777 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8512 -DE/DX = 0.0 ! ! A5 A(3,1,9) 91.3945 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.3873 -DE/DX = 0.0 ! ! A7 A(1,3,11) 88.6055 -DE/DX = 0.0 ! ! A8 A(1,4,5) 117.4503 -DE/DX = 0.0 ! ! A9 A(1,4,6) 121.6834 -DE/DX = 0.0 ! ! A10 A(5,4,6) 117.4503 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.8511 -DE/DX = 0.0 ! ! A12 A(4,6,8) 119.6388 -DE/DX = 0.0 ! ! A13 A(4,6,14) 103.3875 -DE/DX = 0.0 ! ! A14 A(7,6,8) 114.6854 -DE/DX = 0.0 ! ! A15 A(7,6,14) 91.3944 -DE/DX = 0.0 ! ! A16 A(8,6,14) 101.0777 -DE/DX = 0.0 ! ! A17 A(6,7,15) 88.6056 -DE/DX = 0.0 ! ! A18 A(1,9,10) 101.0777 -DE/DX = 0.0 ! ! A19 A(1,9,11) 91.3945 -DE/DX = 0.0 ! ! A20 A(1,9,12) 103.3874 -DE/DX = 0.0 ! ! A21 A(10,9,11) 114.6854 -DE/DX = 0.0 ! ! A22 A(10,9,12) 119.6388 -DE/DX = 0.0 ! ! A23 A(11,9,12) 118.8511 -DE/DX = 0.0 ! ! A24 A(3,11,9) 88.6055 -DE/DX = 0.0 ! ! A25 A(9,12,13) 117.4503 -DE/DX = 0.0 ! ! A26 A(9,12,14) 121.6834 -DE/DX = 0.0 ! ! A27 A(13,12,14) 117.4503 -DE/DX = 0.0 ! ! A28 A(6,14,12) 103.3873 -DE/DX = 0.0 ! ! A29 A(6,14,15) 91.3946 -DE/DX = 0.0 ! ! A30 A(6,14,16) 101.0777 -DE/DX = 0.0 ! ! A31 A(12,14,15) 118.8512 -DE/DX = 0.0 ! ! A32 A(12,14,16) 119.6387 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.6854 -DE/DX = 0.0 ! ! A34 A(7,15,14) 88.6054 -DE/DX = 0.0 ! ! D1 D(2,1,3,11) 102.8687 -DE/DX = 0.0 ! ! D2 D(4,1,3,11) -106.1309 -DE/DX = 0.0 ! ! D3 D(9,1,3,11) 0.0001 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -17.4114 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -176.0124 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -166.9597 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 34.4392 -DE/DX = 0.0 ! ! D8 D(9,1,4,5) 93.852 -DE/DX = 0.0 ! ! D9 D(9,1,4,6) -64.7491 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -0.0001 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -115.4967 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 124.3739 -DE/DX = 0.0 ! ! D13 D(3,1,9,10) 115.4965 -DE/DX = 0.0 ! ! D14 D(3,1,9,11) -0.0001 -DE/DX = 0.0 ! ! D15 D(3,1,9,12) -120.1295 -DE/DX = 0.0 ! ! D16 D(4,1,9,10) -124.3741 -DE/DX = 0.0 ! ! D17 D(4,1,9,11) 120.1293 -DE/DX = 0.0 ! ! D18 D(4,1,9,12) -0.0001 -DE/DX = 0.0 ! ! D19 D(1,3,11,9) -0.0001 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) -34.4391 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) 176.0126 -DE/DX = 0.0 ! ! D22 D(1,4,6,14) 64.7492 -DE/DX = 0.0 ! ! D23 D(5,4,6,7) 166.9598 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) 17.4115 -DE/DX = 0.0 ! ! D25 D(5,4,6,14) -93.8519 -DE/DX = 0.0 ! ! D26 D(4,6,7,15) 106.1311 -DE/DX = 0.0 ! ! D27 D(8,6,7,15) -102.8686 -DE/DX = 0.0 ! ! D28 D(14,6,7,15) 0.0 -DE/DX = 0.0 ! ! D29 D(4,6,14,12) 0.0 -DE/DX = 0.0 ! ! D30 D(4,6,14,15) -120.1294 -DE/DX = 0.0 ! ! D31 D(4,6,14,16) 124.3739 -DE/DX = 0.0 ! ! D32 D(7,6,14,12) 120.1294 -DE/DX = 0.0 ! ! D33 D(7,6,14,15) 0.0 -DE/DX = 0.0 ! ! D34 D(7,6,14,16) -115.4967 -DE/DX = 0.0 ! ! D35 D(8,6,14,12) -124.374 -DE/DX = 0.0 ! ! D36 D(8,6,14,15) 115.4965 -DE/DX = 0.0 ! ! D37 D(8,6,14,16) -0.0001 -DE/DX = 0.0 ! ! D38 D(6,7,15,14) 0.0 -DE/DX = 0.0 ! ! D39 D(1,9,11,3) 0.0001 -DE/DX = 0.0 ! ! D40 D(10,9,11,3) -102.8686 -DE/DX = 0.0 ! ! D41 D(12,9,11,3) 106.1311 -DE/DX = 0.0 ! ! D42 D(1,9,12,13) -93.8518 -DE/DX = 0.0 ! ! D43 D(1,9,12,14) 64.7493 -DE/DX = 0.0 ! ! D44 D(10,9,12,13) 17.4115 -DE/DX = 0.0 ! ! D45 D(10,9,12,14) 176.0126 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 166.9598 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -34.4391 -DE/DX = 0.0 ! ! D48 D(9,12,14,6) -64.7492 -DE/DX = 0.0 ! ! D49 D(9,12,14,15) 34.4391 -DE/DX = 0.0 ! ! D50 D(9,12,14,16) -176.0125 -DE/DX = 0.0 ! ! D51 D(13,12,14,6) 93.8519 -DE/DX = 0.0 ! ! D52 D(13,12,14,15) -166.9598 -DE/DX = 0.0 ! ! D53 D(13,12,14,16) -17.4115 -DE/DX = 0.0 ! ! D54 D(6,14,15,7) 0.0 -DE/DX = 0.0 ! ! D55 D(12,14,15,7) -106.131 -DE/DX = 0.0 ! ! D56 D(16,14,15,7) 102.8687 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.072244 -1.204341 0.178394 2 1 0 -1.280332 -2.121436 -0.340227 3 1 0 -1.098487 -1.278864 1.249729 4 6 0 -1.389847 0.002613 -0.413828 5 1 0 -1.567194 0.002925 -1.475486 6 6 0 -1.067711 1.208388 0.178346 7 1 0 -1.093672 1.283050 1.249679 8 1 0 -1.272353 2.126238 -0.340310 9 6 0 1.067750 -1.208359 0.178313 10 1 0 1.272352 -2.126229 -0.340322 11 1 0 1.093794 -1.282977 1.249646 12 6 0 1.389838 -0.002606 -0.413934 13 1 0 1.567103 -0.002960 -1.475606 14 6 0 1.072281 1.204371 0.178265 15 1 0 1.098606 1.278935 1.249595 16 1 0 1.280330 2.121446 -0.340408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073933 0.000000 3 H 1.074244 1.808579 0.000000 4 C 1.381425 2.128144 2.120022 0.000000 5 H 2.106605 2.425698 3.047862 1.076369 0.000000 6 C 2.412734 3.376664 2.708363 1.381426 2.106605 7 H 2.708362 3.762070 2.561918 2.120022 3.047862 8 H 3.376664 4.247682 3.762071 2.128144 2.425699 9 C 2.139998 2.572175 2.417744 2.803010 3.338440 10 H 2.572174 2.552689 2.977780 3.409498 3.726247 11 H 2.417744 2.977782 2.192285 3.253976 4.020042 12 C 2.803011 3.409499 3.253978 2.779690 3.141809 13 H 3.338441 3.726246 4.020044 3.141808 3.134302 14 C 3.225041 4.106655 3.467957 2.803011 3.338441 15 H 3.467957 4.444031 3.371877 3.253978 4.020044 16 H 4.106656 4.955707 4.444031 3.409499 3.726247 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.073933 1.808579 0.000000 9 C 3.225036 3.467951 4.106652 0.000000 10 H 4.106652 4.444025 4.955705 1.073933 0.000000 11 H 3.467951 3.371869 4.444025 1.074244 1.808579 12 C 2.803008 3.253973 3.409496 1.381425 2.128144 13 H 3.338438 4.020040 3.726244 2.106605 2.425699 14 C 2.139996 2.417741 2.572172 2.412734 3.376664 15 H 2.417743 2.192282 2.977779 2.708362 3.762070 16 H 2.572173 2.977779 2.552687 3.376664 4.247682 11 12 13 14 15 11 H 0.000000 12 C 2.120021 0.000000 13 H 3.047862 1.076369 0.000000 14 C 2.708361 1.381426 2.106605 0.000000 15 H 2.561916 2.120022 3.047862 1.074245 0.000000 16 H 3.762069 2.128144 2.425698 1.073933 1.808579 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 -1.070005 -1.206354 0.178402 2 1 0 -1.276379 -2.123836 -0.340219 3 1 0 -1.096108 -1.280925 1.249737 4 6 0 -1.389861 0.000005 -0.413820 5 1 0 -1.567208 -0.000014 -1.475477 6 6 0 -1.069978 1.206380 0.178354 7 1 0 -1.096079 1.280993 1.249687 8 1 0 -1.276335 2.123847 -0.340302 9 6 0 1.069993 -1.206373 0.178321 10 1 0 1.276310 -2.123860 -0.340314 11 1 0 1.096176 -1.280943 1.249654 12 6 0 1.389829 -0.000022 -0.413926 13 1 0 1.567094 -0.000045 -1.475598 14 6 0 1.070018 1.206361 0.178273 15 1 0 1.096204 1.280974 1.249603 16 1 0 1.276353 2.123822 -0.340400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351066 3.7586027 2.3801517 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03911 -0.94468 -0.87855 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54064 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31349 -0.29215 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26439 0.28741 0.30578 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35700 0.37640 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43028 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59316 0.63306 0.84104 0.87176 0.96815 Alpha virt. eigenvalues -- 0.96900 0.98633 1.00489 1.01015 1.07040 Alpha virt. eigenvalues -- 1.08305 1.09477 1.12988 1.16177 1.18652 Alpha virt. eigenvalues -- 1.25690 1.25781 1.31746 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37297 1.37357 1.40831 1.41338 Alpha virt. eigenvalues -- 1.43861 1.46676 1.47395 1.61230 1.78591 Alpha virt. eigenvalues -- 1.84855 1.86658 1.97392 2.11058 2.63459 Alpha virt. eigenvalues -- 2.69569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342106 0.392461 0.395188 0.439220 -0.043472 -0.105813 2 H 0.392461 0.468339 -0.023486 -0.044229 -0.002370 0.003247 3 H 0.395188 -0.023486 0.477441 -0.054311 0.002374 0.000909 4 C 0.439220 -0.044229 -0.054311 5.281977 0.407757 0.439220 5 H -0.043472 -0.002370 0.002374 0.407757 0.469755 -0.043472 6 C -0.105813 0.003247 0.000909 0.439220 -0.043472 5.342107 7 H 0.000909 -0.000029 0.001745 -0.054311 0.002374 0.395188 8 H 0.003247 -0.000059 -0.000029 -0.044229 -0.002370 0.392461 9 C 0.081190 -0.009490 -0.016283 -0.032988 0.000474 -0.020010 10 H -0.009490 -0.000081 0.000226 0.000417 -0.000007 0.000120 11 H -0.016283 0.000226 -0.001575 -0.000075 -0.000006 0.000332 12 C -0.032988 0.000417 -0.000075 -0.086006 -0.000293 -0.032988 13 H 0.000474 -0.000007 -0.000006 -0.000293 0.000041 0.000474 14 C -0.020010 0.000120 0.000332 -0.032988 0.000474 0.081191 15 H 0.000332 -0.000004 -0.000069 -0.000075 -0.000006 -0.016283 16 H 0.000120 -0.000001 -0.000004 0.000417 -0.000007 -0.009490 7 8 9 10 11 12 1 C 0.000909 0.003247 0.081190 -0.009490 -0.016283 -0.032988 2 H -0.000029 -0.000059 -0.009490 -0.000081 0.000226 0.000417 3 H 0.001745 -0.000029 -0.016283 0.000226 -0.001575 -0.000075 4 C -0.054311 -0.044229 -0.032988 0.000417 -0.000075 -0.086006 5 H 0.002374 -0.002370 0.000474 -0.000007 -0.000006 -0.000293 6 C 0.395188 0.392461 -0.020010 0.000120 0.000332 -0.032988 7 H 0.477442 -0.023486 0.000332 -0.000004 -0.000069 -0.000075 8 H -0.023486 0.468339 0.000120 -0.000001 -0.000004 0.000417 9 C 0.000332 0.000120 5.342107 0.392461 0.395188 0.439220 10 H -0.000004 -0.000001 0.392461 0.468339 -0.023486 -0.044229 11 H -0.000069 -0.000004 0.395188 -0.023486 0.477442 -0.054311 12 C -0.000075 0.000417 0.439220 -0.044229 -0.054311 5.281977 13 H -0.000006 -0.000007 -0.043472 -0.002370 0.002374 0.407757 14 C -0.016283 -0.009490 -0.105813 0.003247 0.000909 0.439219 15 H -0.001575 0.000226 0.000909 -0.000029 0.001745 -0.054311 16 H 0.000226 -0.000081 0.003247 -0.000059 -0.000029 -0.044229 13 14 15 16 1 C 0.000474 -0.020010 0.000332 0.000120 2 H -0.000007 0.000120 -0.000004 -0.000001 3 H -0.000006 0.000332 -0.000069 -0.000004 4 C -0.000293 -0.032988 -0.000075 0.000417 5 H 0.000041 0.000474 -0.000006 -0.000007 6 C 0.000474 0.081191 -0.016283 -0.009490 7 H -0.000006 -0.016283 -0.001575 0.000226 8 H -0.000007 -0.009490 0.000226 -0.000081 9 C -0.043472 -0.105813 0.000909 0.003247 10 H -0.002370 0.003247 -0.000029 -0.000059 11 H 0.002374 0.000909 0.001745 -0.000029 12 C 0.407757 0.439219 -0.054311 -0.044229 13 H 0.469755 -0.043472 0.002374 -0.002370 14 C -0.043472 5.342107 0.395188 0.392461 15 H 0.002374 0.395188 0.477442 -0.023486 16 H -0.002370 0.392461 -0.023486 0.468339 Mulliken charges: 1 1 C -0.427193 2 H 0.214944 3 H 0.217622 4 C -0.219501 5 H 0.208754 6 C -0.427193 7 H 0.217622 8 H 0.214944 9 C -0.427193 10 H 0.214944 11 H 0.217622 12 C -0.219501 13 H 0.208754 14 C -0.427193 15 H 0.217622 16 H 0.214944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005374 4 C -0.010747 6 C 0.005373 9 C 0.005373 12 C -0.010747 14 C 0.005373 Electronic spatial extent (au): = 587.8012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8215 YY= -35.7154 ZZ= -36.1435 XY= 0.0001 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9280 YY= 3.1781 ZZ= 2.7499 XY= 0.0001 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0001 ZZZ= 1.4129 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2488 XZZ= 0.0002 YZZ= 0.0001 YYZ= -1.4207 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1927 YYYY= -307.7684 ZZZZ= -89.1382 XXXY= 0.0007 XXXZ= 0.0079 YYYX= 0.0003 YYYZ= 0.0020 ZZZX= 0.0053 ZZZY= 0.0023 XXYY= -116.4692 XXZZ= -75.9996 YYZZ= -68.2301 XXYZ= 0.0008 YYXZ= 0.0018 ZZXY= 0.0000 N-N= 2.288322720605D+02 E-N=-9.960103178929D+02 KE= 2.312138221896D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RHF|3-21G|C6H10|SI211|10-Mar-2014|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Boat TS|| 0,1|C,-1.0722444473,-1.204341415,0.1783942258|H,-1.280331999,-2.121436 3352,-0.3402272579|H,-1.0984871008,-1.2788637535,1.2497293433|C,-1.389 8470212,0.0026126765,-0.4138277102|H,-1.5671937982,0.0029250495,-1.475 4855191|C,-1.0677110695,1.2083883189,0.1783464429|H,-1.093671979,1.283 0498069,1.2496786121|H,-1.2723532535,2.1262384167,-0.3403098367|C,1.06 77496489,-1.2083585081,0.178313006|H,1.2723522632,-2.126229336,-0.3403 222349|H,1.0937936102,-1.2829768986,1.2496463098|C,1.3898384197,-0.002 606406,-0.4139341542|H,1.5671028042,-0.0029604617,-1.4756057123|C,1.07 22813127,1.2043711149,0.1782647896|H,1.0986063315,1.2789350015,1.24959 50217|H,1.2803295181,2.1214456192,-0.3404084759||Version=EM64W-G09RevD .01|State=1-A|HF=-231.6028025|RMSD=4.658e-009|RMSF=8.798e-006|Dipole=0 .0000034,0.0000018,0.0623209|Quadrupole=-4.4073334,2.3628187,2.0445146 ,0.012723,0.0002486,-0.000008|PG=C01 [X(C6H10)]||@ IT WAS AN ACT OF DESPARATION. FOR SIX YEARS I HAD STRUGGLED WITH THE BLACKBODY THEORY. I KNEW THE PROBLEM WAS FUNDAMENTAL, AND I KNEW THE ANSWER. I HAD TO FIND A THEORETICAL EXPLANATION AT ANY COST, EXCEPT FOR THE INVIOLABLITY OF THE TWO LAWS OF THERMODYNAMICS. -- MAX PLANCK, 1931 Job cpu time: 0 days 0 hours 0 minutes 46.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 15:36:23 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G 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=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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\si211\3rdyearphyscomp\TS_Boat_1st.chk" ------- Boat TS ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.0722444473,-1.204341415,0.1783942258 H,0,-1.280331999,-2.1214363352,-0.3402272579 H,0,-1.0984871008,-1.2788637535,1.2497293433 C,0,-1.3898470212,0.0026126765,-0.4138277102 H,0,-1.5671937982,0.0029250495,-1.4754855191 C,0,-1.0677110695,1.2083883189,0.1783464429 H,0,-1.093671979,1.2830498069,1.2496786121 H,0,-1.2723532535,2.1262384167,-0.3403098367 C,0,1.0677496489,-1.2083585081,0.178313006 H,0,1.2723522632,-2.126229336,-0.3403222349 H,0,1.0937936102,-1.2829768986,1.2496463098 C,0,1.3898384197,-0.002606406,-0.4139341542 H,0,1.5671028042,-0.0029604617,-1.4756057123 C,0,1.0722813127,1.2043711149,0.1782647896 H,0,1.0986063315,1.2789350015,1.2495950217 H,0,1.2803295181,2.1214456192,-0.3404084759 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3814 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.14 calculate D2E/DX2 analytically ! ! R5 R(3,11) 2.1923 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.3814 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.14 calculate D2E/DX2 analytically ! ! R11 R(7,15) 2.1923 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3814 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.0764 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.3814 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6854 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.6387 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 101.0777 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8512 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 91.3945 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 103.3873 calculate D2E/DX2 analytically ! ! A7 A(1,3,11) 88.6055 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 117.4503 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 121.6834 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.4503 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 118.8511 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 119.6388 calculate D2E/DX2 analytically ! ! A13 A(4,6,14) 103.3875 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 114.6854 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 91.3944 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 101.0777 calculate D2E/DX2 analytically ! ! A17 A(6,7,15) 88.6056 calculate D2E/DX2 analytically ! ! A18 A(1,9,10) 101.0777 calculate D2E/DX2 analytically ! ! A19 A(1,9,11) 91.3945 calculate D2E/DX2 analytically ! ! A20 A(1,9,12) 103.3874 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 114.6854 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 119.6388 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 118.8511 calculate D2E/DX2 analytically ! ! A24 A(3,11,9) 88.6055 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 117.4503 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 121.6834 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 117.4503 calculate D2E/DX2 analytically ! ! A28 A(6,14,12) 103.3873 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 91.3946 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 101.0777 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 118.8512 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 119.6387 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.6854 calculate D2E/DX2 analytically ! ! A34 A(7,15,14) 88.6054 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,11) 102.8687 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,11) -106.1309 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,11) 0.0001 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -17.4114 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -176.0124 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -166.9597 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 34.4392 calculate D2E/DX2 analytically ! ! D8 D(9,1,4,5) 93.852 calculate D2E/DX2 analytically ! ! D9 D(9,1,4,6) -64.7491 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -0.0001 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) -115.4967 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) 124.3739 calculate D2E/DX2 analytically ! ! D13 D(3,1,9,10) 115.4965 calculate D2E/DX2 analytically ! ! D14 D(3,1,9,11) -0.0001 calculate D2E/DX2 analytically ! ! D15 D(3,1,9,12) -120.1295 calculate D2E/DX2 analytically ! ! D16 D(4,1,9,10) -124.3741 calculate D2E/DX2 analytically ! ! D17 D(4,1,9,11) 120.1293 calculate D2E/DX2 analytically ! ! D18 D(4,1,9,12) -0.0001 calculate D2E/DX2 analytically ! ! D19 D(1,3,11,9) -0.0001 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) -34.4391 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,8) 176.0126 calculate D2E/DX2 analytically ! ! D22 D(1,4,6,14) 64.7492 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,7) 166.9598 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,8) 17.4115 calculate D2E/DX2 analytically ! ! D25 D(5,4,6,14) -93.8519 calculate D2E/DX2 analytically ! ! D26 D(4,6,7,15) 106.1311 calculate D2E/DX2 analytically ! ! D27 D(8,6,7,15) -102.8686 calculate D2E/DX2 analytically ! ! D28 D(14,6,7,15) 0.0 calculate D2E/DX2 analytically ! ! D29 D(4,6,14,12) 0.0 calculate D2E/DX2 analytically ! ! D30 D(4,6,14,15) -120.1294 calculate D2E/DX2 analytically ! ! D31 D(4,6,14,16) 124.3739 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,12) 120.1294 calculate D2E/DX2 analytically ! ! D33 D(7,6,14,15) 0.0 calculate D2E/DX2 analytically ! ! D34 D(7,6,14,16) -115.4967 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,12) -124.374 calculate D2E/DX2 analytically ! ! D36 D(8,6,14,15) 115.4965 calculate D2E/DX2 analytically ! ! D37 D(8,6,14,16) -0.0001 calculate D2E/DX2 analytically ! ! D38 D(6,7,15,14) 0.0 calculate D2E/DX2 analytically ! ! D39 D(1,9,11,3) 0.0001 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,3) -102.8686 calculate D2E/DX2 analytically ! ! D41 D(12,9,11,3) 106.1311 calculate D2E/DX2 analytically ! ! D42 D(1,9,12,13) -93.8518 calculate D2E/DX2 analytically ! ! D43 D(1,9,12,14) 64.7493 calculate D2E/DX2 analytically ! ! D44 D(10,9,12,13) 17.4115 calculate D2E/DX2 analytically ! ! D45 D(10,9,12,14) 176.0126 calculate D2E/DX2 analytically ! ! D46 D(11,9,12,13) 166.9598 calculate D2E/DX2 analytically ! ! D47 D(11,9,12,14) -34.4391 calculate D2E/DX2 analytically ! ! D48 D(9,12,14,6) -64.7492 calculate D2E/DX2 analytically ! ! D49 D(9,12,14,15) 34.4391 calculate D2E/DX2 analytically ! ! D50 D(9,12,14,16) -176.0125 calculate D2E/DX2 analytically ! ! D51 D(13,12,14,6) 93.8519 calculate D2E/DX2 analytically ! ! D52 D(13,12,14,15) -166.9598 calculate D2E/DX2 analytically ! ! D53 D(13,12,14,16) -17.4115 calculate D2E/DX2 analytically ! ! D54 D(6,14,15,7) 0.0 calculate D2E/DX2 analytically ! ! D55 D(12,14,15,7) -106.131 calculate D2E/DX2 analytically ! ! D56 D(16,14,15,7) 102.8687 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 -1.072244 -1.204341 0.178394 2 1 0 -1.280332 -2.121436 -0.340227 3 1 0 -1.098487 -1.278864 1.249729 4 6 0 -1.389847 0.002613 -0.413828 5 1 0 -1.567194 0.002925 -1.475486 6 6 0 -1.067711 1.208388 0.178346 7 1 0 -1.093672 1.283050 1.249679 8 1 0 -1.272353 2.126238 -0.340310 9 6 0 1.067750 -1.208359 0.178313 10 1 0 1.272352 -2.126229 -0.340322 11 1 0 1.093794 -1.282977 1.249646 12 6 0 1.389838 -0.002606 -0.413934 13 1 0 1.567103 -0.002960 -1.475606 14 6 0 1.072281 1.204371 0.178265 15 1 0 1.098606 1.278935 1.249595 16 1 0 1.280330 2.121446 -0.340408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073933 0.000000 3 H 1.074244 1.808579 0.000000 4 C 1.381425 2.128144 2.120022 0.000000 5 H 2.106605 2.425698 3.047862 1.076369 0.000000 6 C 2.412734 3.376664 2.708363 1.381426 2.106605 7 H 2.708362 3.762070 2.561918 2.120022 3.047862 8 H 3.376664 4.247682 3.762071 2.128144 2.425699 9 C 2.139998 2.572175 2.417744 2.803010 3.338440 10 H 2.572174 2.552689 2.977780 3.409498 3.726247 11 H 2.417744 2.977782 2.192285 3.253976 4.020042 12 C 2.803011 3.409499 3.253978 2.779690 3.141809 13 H 3.338441 3.726246 4.020044 3.141808 3.134302 14 C 3.225041 4.106655 3.467957 2.803011 3.338441 15 H 3.467957 4.444031 3.371877 3.253978 4.020044 16 H 4.106656 4.955707 4.444031 3.409499 3.726247 6 7 8 9 10 6 C 0.000000 7 H 1.074244 0.000000 8 H 1.073933 1.808579 0.000000 9 C 3.225036 3.467951 4.106652 0.000000 10 H 4.106652 4.444025 4.955705 1.073933 0.000000 11 H 3.467951 3.371869 4.444025 1.074244 1.808579 12 C 2.803008 3.253973 3.409496 1.381425 2.128144 13 H 3.338438 4.020040 3.726244 2.106605 2.425699 14 C 2.139996 2.417741 2.572172 2.412734 3.376664 15 H 2.417743 2.192282 2.977779 2.708362 3.762070 16 H 2.572173 2.977779 2.552687 3.376664 4.247682 11 12 13 14 15 11 H 0.000000 12 C 2.120021 0.000000 13 H 3.047862 1.076369 0.000000 14 C 2.708361 1.381426 2.106605 0.000000 15 H 2.561916 2.120022 3.047862 1.074245 0.000000 16 H 3.762069 2.128144 2.425698 1.073933 1.808579 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 -1.070005 -1.206354 0.178402 2 1 0 -1.276379 -2.123836 -0.340219 3 1 0 -1.096108 -1.280925 1.249737 4 6 0 -1.389861 0.000005 -0.413820 5 1 0 -1.567208 -0.000014 -1.475477 6 6 0 -1.069978 1.206380 0.178354 7 1 0 -1.096079 1.280993 1.249687 8 1 0 -1.276335 2.123847 -0.340302 9 6 0 1.069993 -1.206373 0.178321 10 1 0 1.276310 -2.123860 -0.340314 11 1 0 1.096176 -1.280943 1.249654 12 6 0 1.389829 -0.000022 -0.413926 13 1 0 1.567094 -0.000045 -1.475598 14 6 0 1.070018 1.206361 0.178273 15 1 0 1.096204 1.280974 1.249603 16 1 0 1.276353 2.123822 -0.340400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351066 3.7586027 2.3801517 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8322720605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\si211\3rdyearphyscomp\TS_Boat_1st.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802484 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.23D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.05D-13 3.04D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.79D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.01D-05 9.09D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.66D-07 6.78D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-10 5.38D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-12 3.58D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.51D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15179 Alpha occ. eigenvalues -- -11.15088 -1.09239 -1.03911 -0.94468 -0.87855 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66473 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54064 -0.52288 -0.50444 -0.48520 Alpha occ. eigenvalues -- -0.47661 -0.31349 -0.29215 Alpha virt. eigenvalues -- 0.14563 0.17067 0.26439 0.28741 0.30578 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35700 0.37640 0.38689 Alpha virt. eigenvalues -- 0.38924 0.42535 0.43028 0.48105 0.53552 Alpha virt. eigenvalues -- 0.59316 0.63306 0.84104 0.87176 0.96815 Alpha virt. eigenvalues -- 0.96900 0.98633 1.00489 1.01015 1.07040 Alpha virt. eigenvalues -- 1.08305 1.09477 1.12988 1.16177 1.18652 Alpha virt. eigenvalues -- 1.25690 1.25781 1.31746 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36834 1.37297 1.37357 1.40831 1.41338 Alpha virt. eigenvalues -- 1.43861 1.46676 1.47395 1.61230 1.78591 Alpha virt. eigenvalues -- 1.84855 1.86658 1.97392 2.11058 2.63459 Alpha virt. eigenvalues -- 2.69569 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342106 0.392461 0.395188 0.439220 -0.043472 -0.105813 2 H 0.392461 0.468339 -0.023486 -0.044229 -0.002370 0.003247 3 H 0.395188 -0.023486 0.477441 -0.054311 0.002374 0.000909 4 C 0.439220 -0.044229 -0.054311 5.281977 0.407757 0.439220 5 H -0.043472 -0.002370 0.002374 0.407757 0.469755 -0.043472 6 C -0.105813 0.003247 0.000909 0.439220 -0.043472 5.342107 7 H 0.000909 -0.000029 0.001745 -0.054311 0.002374 0.395188 8 H 0.003247 -0.000059 -0.000029 -0.044229 -0.002370 0.392461 9 C 0.081190 -0.009490 -0.016283 -0.032988 0.000474 -0.020010 10 H -0.009490 -0.000081 0.000226 0.000417 -0.000007 0.000120 11 H -0.016283 0.000226 -0.001575 -0.000075 -0.000006 0.000332 12 C -0.032988 0.000417 -0.000075 -0.086006 -0.000293 -0.032988 13 H 0.000474 -0.000007 -0.000006 -0.000293 0.000041 0.000474 14 C -0.020010 0.000120 0.000332 -0.032988 0.000474 0.081191 15 H 0.000332 -0.000004 -0.000069 -0.000075 -0.000006 -0.016283 16 H 0.000120 -0.000001 -0.000004 0.000417 -0.000007 -0.009490 7 8 9 10 11 12 1 C 0.000909 0.003247 0.081190 -0.009490 -0.016283 -0.032988 2 H -0.000029 -0.000059 -0.009490 -0.000081 0.000226 0.000417 3 H 0.001745 -0.000029 -0.016283 0.000226 -0.001575 -0.000075 4 C -0.054311 -0.044229 -0.032988 0.000417 -0.000075 -0.086006 5 H 0.002374 -0.002370 0.000474 -0.000007 -0.000006 -0.000293 6 C 0.395188 0.392461 -0.020010 0.000120 0.000332 -0.032988 7 H 0.477442 -0.023486 0.000332 -0.000004 -0.000069 -0.000075 8 H -0.023486 0.468339 0.000120 -0.000001 -0.000004 0.000417 9 C 0.000332 0.000120 5.342107 0.392461 0.395188 0.439220 10 H -0.000004 -0.000001 0.392461 0.468339 -0.023486 -0.044229 11 H -0.000069 -0.000004 0.395188 -0.023486 0.477442 -0.054311 12 C -0.000075 0.000417 0.439220 -0.044229 -0.054311 5.281977 13 H -0.000006 -0.000007 -0.043472 -0.002370 0.002374 0.407757 14 C -0.016283 -0.009490 -0.105813 0.003247 0.000909 0.439219 15 H -0.001575 0.000226 0.000909 -0.000029 0.001745 -0.054311 16 H 0.000226 -0.000081 0.003247 -0.000059 -0.000029 -0.044229 13 14 15 16 1 C 0.000474 -0.020010 0.000332 0.000120 2 H -0.000007 0.000120 -0.000004 -0.000001 3 H -0.000006 0.000332 -0.000069 -0.000004 4 C -0.000293 -0.032988 -0.000075 0.000417 5 H 0.000041 0.000474 -0.000006 -0.000007 6 C 0.000474 0.081191 -0.016283 -0.009490 7 H -0.000006 -0.016283 -0.001575 0.000226 8 H -0.000007 -0.009490 0.000226 -0.000081 9 C -0.043472 -0.105813 0.000909 0.003247 10 H -0.002370 0.003247 -0.000029 -0.000059 11 H 0.002374 0.000909 0.001745 -0.000029 12 C 0.407757 0.439219 -0.054311 -0.044229 13 H 0.469755 -0.043472 0.002374 -0.002370 14 C -0.043472 5.342107 0.395188 0.392461 15 H 0.002374 0.395188 0.477442 -0.023486 16 H -0.002370 0.392461 -0.023486 0.468339 Mulliken charges: 1 1 C -0.427193 2 H 0.214944 3 H 0.217622 4 C -0.219501 5 H 0.208754 6 C -0.427193 7 H 0.217622 8 H 0.214944 9 C -0.427193 10 H 0.214944 11 H 0.217622 12 C -0.219501 13 H 0.208754 14 C -0.427193 15 H 0.217622 16 H 0.214944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005374 4 C -0.010747 6 C 0.005373 9 C 0.005373 12 C -0.010747 14 C 0.005373 APT charges: 1 1 C 0.064415 2 H 0.004920 3 H 0.003675 4 C -0.168910 5 H 0.022892 6 C 0.064413 7 H 0.003675 8 H 0.004920 9 C 0.064413 10 H 0.004921 11 H 0.003675 12 C -0.168909 13 H 0.022892 14 C 0.064414 15 H 0.003675 16 H 0.004920 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073010 4 C -0.146018 6 C 0.073009 9 C 0.073008 12 C -0.146018 14 C 0.073009 Electronic spatial extent (au): = 587.8012 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8215 YY= -35.7154 ZZ= -36.1435 XY= 0.0001 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9280 YY= 3.1781 ZZ= 2.7499 XY= 0.0001 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0001 ZZZ= 1.4129 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2488 XZZ= 0.0002 YZZ= 0.0001 YYZ= -1.4207 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1927 YYYY= -307.7684 ZZZZ= -89.1382 XXXY= 0.0007 XXXZ= 0.0079 YYYX= 0.0003 YYYZ= 0.0020 ZZZX= 0.0053 ZZZY= 0.0023 XXYY= -116.4692 XXZZ= -75.9996 YYZZ= -68.2301 XXYZ= 0.0008 YYXZ= 0.0018 ZZXY= 0.0000 N-N= 2.288322720605D+02 E-N=-9.960103178836D+02 KE= 2.312138221867D+02 Exact polarizability: 63.749 0.000 74.235 0.000 0.000 50.334 Approx polarizability: 59.560 0.000 74.155 0.000 -0.001 47.595 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 --- -839.9479 -4.7742 -2.1833 -0.2285 0.0004 0.0005 Low frequencies --- 0.0005 155.2204 381.9423 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2467918 1.1582845 0.3270854 Diagonal vibrational hyperpolarizability: 0.0023553 0.0007816 -0.5283195 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 -- -839.9479 155.2204 381.9423 Red. masses -- 8.4533 2.2249 5.3908 Frc consts -- 3.5138 0.0316 0.4633 IR Inten -- 1.6218 0.0000 0.0606 Raman Activ -- 26.9998 0.1941 42.0715 Depolar (P) -- 0.7500 0.7500 0.1868 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 -0.06 0.03 0.01 0.04 0.16 0.29 0.01 0.00 2 1 0.02 0.01 0.03 -0.05 -0.04 0.33 0.28 0.02 -0.01 3 1 -0.27 -0.06 0.03 0.12 0.22 0.17 0.08 0.00 0.00 4 6 0.00 0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 5 1 0.00 0.05 0.00 0.00 -0.19 0.00 0.36 0.00 -0.03 6 6 -0.40 -0.06 -0.03 -0.01 0.04 -0.16 0.29 -0.01 0.00 7 1 0.27 -0.06 -0.03 -0.12 0.22 -0.17 0.08 0.00 0.00 8 1 -0.02 0.01 -0.03 0.05 -0.04 -0.33 0.28 -0.02 -0.01 9 6 -0.40 -0.06 0.03 0.01 -0.04 -0.16 -0.29 0.01 0.00 10 1 -0.02 0.01 0.03 -0.05 0.04 -0.33 -0.28 0.02 -0.01 11 1 0.27 -0.06 0.03 0.12 -0.22 -0.17 -0.08 0.00 0.00 12 6 0.00 0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 13 1 0.00 0.05 0.00 0.00 0.19 0.00 -0.36 0.00 -0.03 14 6 0.40 -0.06 -0.03 -0.01 -0.04 0.16 -0.29 -0.01 0.00 15 1 -0.27 -0.06 -0.03 -0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 0.01 -0.03 0.05 0.04 0.33 -0.28 -0.02 -0.01 4 5 6 A A A Frequencies -- 395.2125 441.8394 459.2130 Red. masses -- 4.5464 2.1412 2.1545 Frc consts -- 0.4184 0.2463 0.2677 IR Inten -- 0.0000 12.2219 0.0034 Raman Activ -- 21.0813 18.1747 1.7903 Depolar (P) -- 0.7500 0.7500 0.1178 Depolar (U) -- 0.8571 0.8571 0.2107 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 -0.04 -0.08 0.00 0.09 -0.07 0.05 0.05 2 1 0.23 0.16 -0.04 -0.04 0.00 0.09 0.03 -0.02 0.14 3 1 0.22 0.17 -0.04 -0.24 0.06 0.09 -0.18 0.20 0.06 4 6 0.00 0.14 0.00 0.15 0.00 -0.01 0.14 0.00 -0.12 5 1 0.00 0.17 0.00 0.54 0.00 -0.07 0.47 0.00 -0.17 6 6 -0.21 0.16 0.04 -0.08 0.00 0.09 -0.07 -0.05 0.05 7 1 -0.22 0.17 0.04 -0.24 -0.06 0.09 -0.18 -0.20 0.06 8 1 -0.23 0.16 0.04 -0.04 0.00 0.09 0.03 0.02 0.14 9 6 0.21 -0.16 0.04 -0.08 0.00 -0.09 0.07 0.05 0.05 10 1 0.23 -0.16 0.04 -0.04 0.00 -0.09 -0.03 -0.02 0.14 11 1 0.22 -0.17 0.04 -0.24 -0.06 -0.09 0.18 0.20 0.06 12 6 0.00 -0.14 0.00 0.15 0.00 0.01 -0.14 0.00 -0.12 13 1 0.00 -0.17 0.00 0.54 0.00 0.07 -0.47 0.00 -0.17 14 6 -0.21 -0.16 -0.04 -0.08 0.00 -0.09 0.07 -0.05 0.05 15 1 -0.22 -0.17 -0.04 -0.24 0.06 -0.09 0.18 -0.20 0.06 16 1 -0.23 -0.16 -0.04 -0.04 0.00 -0.09 -0.03 0.02 0.14 7 8 9 A A A Frequencies -- 459.7690 494.1883 858.4269 Red. masses -- 1.7179 1.8143 1.4368 Frc consts -- 0.2140 0.2611 0.6238 IR Inten -- 2.7631 0.0414 0.1270 Raman Activ -- 0.6466 8.1984 5.1417 Depolar (P) -- 0.7500 0.1990 0.7300 Depolar (U) -- 0.8571 0.3320 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.09 -0.03 0.05 0.09 0.02 0.00 -0.03 -0.01 2 1 0.03 0.04 -0.28 -0.01 -0.03 0.25 -0.38 -0.03 0.13 3 1 -0.09 -0.36 -0.05 0.12 0.32 0.04 0.21 0.08 0.00 4 6 0.03 0.00 0.12 -0.10 0.00 -0.08 0.13 0.00 0.00 5 1 0.13 0.00 0.10 -0.31 0.00 -0.04 -0.23 0.00 0.07 6 6 -0.02 0.09 -0.03 0.05 -0.09 0.02 0.00 0.03 -0.01 7 1 -0.09 0.36 -0.05 0.12 -0.32 0.04 0.21 -0.08 0.00 8 1 0.03 -0.04 -0.28 -0.01 0.03 0.25 -0.38 0.03 0.13 9 6 -0.01 0.09 0.03 -0.05 0.09 0.02 0.00 -0.03 -0.01 10 1 0.03 -0.04 0.28 0.01 -0.03 0.25 0.38 -0.03 0.13 11 1 -0.09 0.36 0.05 -0.12 0.32 0.04 -0.21 0.08 0.00 12 6 0.03 0.00 -0.12 0.10 0.00 -0.08 -0.13 0.00 0.00 13 1 0.13 0.00 -0.10 0.31 0.00 -0.04 0.23 0.00 0.07 14 6 -0.01 -0.09 0.03 -0.05 -0.09 0.02 0.00 0.03 -0.01 15 1 -0.09 -0.36 0.05 -0.12 -0.32 0.04 -0.21 -0.08 0.00 16 1 0.03 0.04 0.28 0.01 0.03 0.25 0.38 0.03 0.13 10 11 12 A A A Frequencies -- 865.4225 872.0449 886.0451 Red. masses -- 1.2602 1.4577 1.0881 Frc consts -- 0.5561 0.6531 0.5033 IR Inten -- 15.8967 71.8143 7.4281 Raman Activ -- 1.1329 6.2469 0.6270 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.03 0.03 0.03 0.02 -0.01 0.02 0.03 2 1 -0.29 0.06 -0.04 0.38 -0.01 -0.04 0.37 0.07 -0.20 3 1 -0.37 -0.12 0.03 -0.12 -0.02 0.02 -0.18 -0.18 0.02 4 6 0.00 0.06 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.06 0.00 0.39 0.00 -0.09 0.00 -0.09 0.00 6 6 0.04 -0.03 -0.03 0.03 -0.03 0.02 0.01 0.02 -0.03 7 1 0.37 -0.12 -0.03 -0.12 0.02 0.02 0.18 -0.18 -0.02 8 1 0.29 0.06 0.04 0.38 0.01 -0.04 -0.37 0.07 0.20 9 6 0.04 -0.03 0.03 0.03 -0.03 -0.02 0.01 0.02 0.03 10 1 0.29 0.06 -0.04 0.38 0.01 0.04 -0.37 0.07 -0.20 11 1 0.37 -0.12 0.03 -0.12 0.02 -0.02 0.18 -0.18 0.02 12 6 0.00 0.06 0.00 -0.13 0.00 0.00 0.00 -0.01 0.00 13 1 0.00 0.06 0.00 0.39 0.00 0.09 0.00 -0.09 0.00 14 6 -0.04 -0.03 -0.03 0.03 0.03 -0.02 -0.01 0.02 -0.03 15 1 -0.37 -0.12 -0.03 -0.12 -0.02 -0.02 -0.18 -0.18 -0.01 16 1 -0.29 0.06 0.04 0.38 -0.01 0.04 0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.2350 1085.2632 1105.8663 Red. masses -- 1.2295 1.0423 1.8277 Frc consts -- 0.6975 0.7233 1.3169 IR Inten -- 0.0000 0.0000 2.6488 Raman Activ -- 0.7796 3.8297 7.1426 Depolar (P) -- 0.7500 0.7500 0.0477 Depolar (U) -- 0.8571 0.8571 0.0911 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 2 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 3 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 4 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 5 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 6 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 7 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 8 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.18 0.20 0.23 9 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 10 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 11 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 12 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 13 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 14 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 15 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 16 1 0.27 0.11 0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.3106 1131.1706 1160.7171 Red. masses -- 1.0766 1.9126 1.2593 Frc consts -- 0.7947 1.4419 0.9997 IR Inten -- 0.2037 26.5111 0.1527 Raman Activ -- 0.0001 0.1141 19.2891 Depolar (P) -- 0.7500 0.7500 0.3202 Depolar (U) -- 0.8571 0.8571 0.4851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.03 -0.01 -0.14 -0.01 -0.03 -0.06 0.00 2 1 0.19 -0.17 0.15 0.05 -0.32 0.27 0.36 -0.20 0.10 3 1 -0.25 0.25 -0.01 0.17 0.08 0.01 0.24 0.03 0.01 4 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.03 0.00 -0.02 5 1 0.00 0.26 0.00 0.18 0.00 -0.07 -0.13 0.00 0.00 6 6 0.01 -0.02 0.03 -0.01 0.14 -0.01 -0.03 0.06 0.00 7 1 0.25 0.25 0.01 0.17 -0.08 0.01 0.24 -0.03 0.01 8 1 -0.19 -0.17 -0.15 0.05 0.32 0.27 0.36 0.20 0.10 9 6 0.01 -0.02 -0.03 -0.01 0.14 0.01 0.03 -0.06 0.00 10 1 -0.19 -0.17 0.15 0.05 0.32 -0.27 -0.36 -0.20 0.10 11 1 0.25 0.25 -0.01 0.17 -0.08 -0.01 -0.24 0.03 0.01 12 6 0.00 0.00 0.00 -0.03 0.00 0.03 -0.03 0.00 -0.02 13 1 0.00 0.26 0.00 0.18 0.00 0.07 0.13 0.00 0.00 14 6 -0.01 -0.02 0.03 -0.01 -0.14 0.01 0.03 0.06 0.00 15 1 -0.25 0.25 0.01 0.17 0.08 -0.01 -0.24 -0.03 0.01 16 1 0.19 -0.17 -0.15 0.05 -0.32 -0.27 -0.36 0.20 0.10 19 20 21 A A A Frequencies -- 1162.5776 1188.2173 1198.1707 Red. masses -- 1.2212 1.2191 1.2364 Frc consts -- 0.9725 1.0141 1.0458 IR Inten -- 31.4980 0.0000 0.0000 Raman Activ -- 2.9745 5.4274 6.9423 Depolar (P) -- 0.7500 0.1495 0.7500 Depolar (U) -- 0.8571 0.2601 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.02 -0.04 0.02 0.07 -0.01 0.00 2 1 0.35 -0.07 -0.02 0.03 -0.06 0.02 -0.33 0.05 0.04 3 1 -0.09 -0.02 0.03 -0.38 -0.02 0.03 -0.36 0.02 0.00 4 6 0.06 0.00 -0.04 0.03 0.00 -0.05 0.00 -0.01 0.00 5 1 -0.46 0.00 0.05 -0.44 0.00 0.03 0.00 -0.02 0.00 6 6 -0.03 0.02 0.03 0.02 0.04 0.02 -0.07 -0.01 0.00 7 1 -0.09 0.02 0.03 -0.38 0.02 0.03 0.36 0.02 0.00 8 1 0.35 0.07 -0.02 0.03 0.06 0.02 0.33 0.05 -0.04 9 6 -0.03 0.02 -0.03 -0.02 -0.04 0.02 0.07 0.01 0.00 10 1 0.35 0.07 0.02 -0.03 -0.06 0.02 -0.33 -0.05 -0.04 11 1 -0.09 0.02 -0.03 0.38 -0.02 0.03 -0.36 -0.02 0.00 12 6 0.06 0.00 0.04 -0.03 0.00 -0.05 0.00 0.01 0.00 13 1 -0.46 0.00 -0.05 0.44 0.00 0.03 0.00 0.02 0.00 14 6 -0.03 -0.02 -0.03 -0.02 0.04 0.02 -0.07 0.01 0.00 15 1 -0.09 -0.02 -0.03 0.38 0.02 0.03 0.36 -0.02 0.00 16 1 0.35 -0.07 0.02 -0.03 0.06 0.02 0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.4950 1396.6000 1403.1602 Red. masses -- 1.2707 1.4486 2.0928 Frc consts -- 1.1116 1.6648 2.4277 IR Inten -- 20.3442 3.5412 2.1029 Raman Activ -- 3.2432 7.0435 2.6148 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 2 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 3 1 -0.45 0.06 0.01 0.23 -0.20 0.05 -0.06 0.41 -0.07 4 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 5 1 -0.15 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 6 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 7 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.07 8 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 9 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 10 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 11 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.07 12 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 13 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 14 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 15 1 -0.45 0.06 -0.01 0.23 -0.20 -0.05 -0.06 0.41 0.07 16 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 25 26 27 A A A Frequencies -- 1417.7070 1423.6464 1583.0495 Red. masses -- 1.8758 1.3466 1.3351 Frc consts -- 2.2213 1.6081 1.9713 IR Inten -- 0.1065 0.0000 10.4196 Raman Activ -- 9.9370 8.8556 0.0178 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0954 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.02 -0.04 0.06 -0.02 -0.01 -0.03 2 1 0.10 -0.08 0.06 -0.01 -0.05 0.06 0.08 -0.19 0.24 3 1 -0.20 0.39 -0.06 0.02 -0.19 0.05 -0.01 -0.15 -0.03 4 6 0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 5 1 0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 6 6 -0.01 -0.01 -0.08 -0.02 -0.04 -0.06 0.02 -0.01 0.03 7 1 -0.20 -0.39 -0.06 -0.02 -0.19 -0.05 0.01 -0.15 0.03 8 1 0.10 0.08 0.06 0.01 -0.05 -0.06 -0.08 -0.19 -0.24 9 6 0.01 0.01 -0.08 0.02 0.04 -0.06 0.02 -0.01 -0.03 10 1 -0.10 -0.08 0.06 -0.01 0.05 -0.06 -0.08 -0.19 0.24 11 1 0.20 0.39 -0.06 0.02 0.19 -0.05 0.01 -0.15 -0.03 12 6 -0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 13 1 -0.02 0.00 0.17 0.00 -0.62 0.00 0.00 -0.49 0.00 14 6 0.01 -0.01 -0.08 -0.02 0.04 0.06 -0.02 -0.01 0.03 15 1 0.20 -0.39 -0.06 -0.02 0.19 0.05 -0.01 -0.15 0.03 16 1 -0.10 0.08 0.06 0.01 0.05 0.06 0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7858 1671.4695 1687.1260 Red. masses -- 1.1982 1.2691 1.5071 Frc consts -- 1.8068 2.0891 2.5275 IR Inten -- 0.0000 0.5776 0.0562 Raman Activ -- 9.3323 3.5429 23.4335 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 -0.02 -0.07 0.02 2 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 0.06 0.08 -0.27 3 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 0.09 0.34 0.05 4 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.00 0.10 0.00 5 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 -0.24 0.00 6 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 0.02 -0.07 -0.02 7 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 -0.09 0.34 -0.05 8 1 0.03 0.19 0.30 0.03 0.16 0.33 -0.06 0.08 0.27 9 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 0.02 -0.07 0.02 10 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 -0.06 0.08 -0.27 11 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 -0.09 0.34 0.05 12 6 0.00 0.08 0.00 0.02 0.00 -0.03 0.00 0.10 0.00 13 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 -0.24 0.00 14 6 0.00 0.01 0.03 -0.01 0.06 0.04 -0.02 -0.07 -0.02 15 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 0.09 0.34 -0.05 16 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 0.06 0.08 0.27 31 32 33 A A A Frequencies -- 1687.1829 1747.6509 3302.0321 Red. masses -- 1.2401 2.8558 1.0709 Frc consts -- 2.0799 5.1391 6.8796 IR Inten -- 8.4694 0.0000 0.3840 Raman Activ -- 10.5298 22.2292 20.6117 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.04 -0.02 0.12 -0.03 0.00 0.02 -0.01 2 1 -0.01 0.16 -0.33 -0.01 0.00 0.20 -0.05 -0.22 -0.13 3 1 0.07 0.32 0.06 -0.01 -0.30 -0.08 0.00 -0.01 0.19 4 6 -0.02 0.00 -0.03 0.00 -0.22 0.00 -0.01 0.00 -0.04 5 1 0.00 0.00 -0.04 0.00 0.38 0.00 0.09 0.00 0.53 6 6 0.01 0.06 0.04 0.02 0.12 0.03 0.00 -0.02 -0.01 7 1 0.07 -0.32 0.06 0.01 -0.30 0.08 0.00 0.01 0.19 8 1 -0.01 -0.16 -0.33 0.01 0.00 -0.20 -0.05 0.22 -0.13 9 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 -0.02 0.01 10 1 0.01 0.16 -0.33 -0.01 0.00 -0.20 -0.05 0.22 0.13 11 1 -0.07 0.32 0.06 -0.01 0.30 0.08 0.00 0.01 -0.19 12 6 0.02 0.00 -0.03 0.00 0.22 0.00 -0.01 0.00 0.04 13 1 0.00 0.00 -0.04 0.00 -0.38 0.00 0.09 0.00 -0.53 14 6 -0.01 0.06 0.04 0.02 -0.12 -0.03 0.00 0.02 0.01 15 1 -0.07 -0.32 0.06 0.01 0.30 -0.08 0.00 -0.01 -0.19 16 1 0.01 -0.16 -0.33 0.01 0.00 0.20 -0.05 -0.22 0.13 34 35 36 A A A Frequencies -- 3302.8655 3307.3273 3308.9768 Red. masses -- 1.0590 1.0816 1.0754 Frc consts -- 6.8063 6.9704 6.9377 IR Inten -- 0.0000 27.4541 31.1046 Raman Activ -- 26.9878 77.6081 2.1843 Depolar (P) -- 0.7500 0.7014 0.7500 Depolar (U) -- 0.8571 0.8245 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 1 0.05 0.26 0.16 -0.03 -0.15 -0.09 0.03 0.17 0.10 3 1 0.00 0.02 -0.39 0.00 0.00 0.06 0.00 0.02 -0.35 4 6 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.04 5 1 0.00 0.00 0.00 0.11 0.00 0.64 0.07 0.00 0.41 6 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 7 1 0.00 0.02 0.39 0.00 0.00 0.06 0.00 -0.02 -0.35 8 1 -0.05 0.26 -0.16 -0.03 0.15 -0.09 0.03 -0.17 0.10 9 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 10 1 0.05 -0.26 -0.16 0.03 -0.15 -0.09 0.03 -0.17 -0.10 11 1 0.00 -0.02 0.39 0.00 0.00 0.06 0.00 -0.02 0.35 12 6 0.00 0.00 0.00 0.01 0.00 -0.05 -0.01 0.00 0.04 13 1 0.00 0.00 0.00 -0.11 0.00 0.64 0.07 0.00 -0.41 14 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 15 1 0.00 -0.02 -0.39 0.00 0.00 0.06 0.00 0.02 0.35 16 1 -0.05 -0.26 0.16 0.03 0.15 -0.09 0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4983 3324.6338 3379.7895 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8456 6.9318 7.5045 IR Inten -- 30.9418 1.1099 0.0000 Raman Activ -- 0.2706 361.9153 23.5167 Depolar (P) -- 0.7500 0.0785 0.7500 Depolar (U) -- 0.8571 0.1456 0.8571 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 1 -0.06 -0.29 -0.17 0.05 0.26 0.15 -0.07 -0.34 -0.19 3 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 0.03 -0.30 4 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.04 0.00 0.22 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 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 0.03 0.30 8 1 0.06 -0.29 0.17 0.05 -0.26 0.15 0.07 -0.34 0.19 9 6 -0.01 0.03 -0.02 0.00 -0.03 0.02 0.01 -0.03 -0.04 10 1 0.06 -0.29 -0.17 -0.05 0.26 0.15 -0.07 0.34 0.19 11 1 0.00 -0.02 0.36 0.00 0.02 -0.36 0.00 -0.03 0.30 12 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.04 0.00 0.22 0.00 0.00 0.00 14 6 0.01 0.03 0.02 0.00 0.03 0.02 -0.01 -0.03 0.04 15 1 0.00 -0.02 -0.36 0.00 -0.02 -0.36 0.00 -0.03 -0.30 16 1 -0.06 -0.29 0.17 -0.05 -0.26 0.15 0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.8915 3396.8278 3403.6548 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5211 7.5730 7.6029 IR Inten -- 1.5811 12.5577 40.1160 Raman Activ -- 36.0740 92.0621 97.7694 Depolar (P) -- 0.7500 0.7500 0.6035 Depolar (U) -- 0.8571 0.8571 0.7527 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 0.00 0.02 0.04 2 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 3 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 6 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 7 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 8 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 9 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 10 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 11 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 14 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 15 1 0.00 -0.03 -0.30 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 0.06 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.94901 480.16281 758.24630 X 1.00000 0.00000 0.00004 Y 0.00000 1.00000 0.00002 Z -0.00004 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18038 0.11423 Rotational constants (GHZ): 4.53511 3.75860 2.38015 1 imaginary frequencies ignored. Zero-point vibrational energy 398746.6 (Joules/Mol) 95.30272 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.33 549.53 568.62 635.71 660.70 (Kelvin) 661.50 711.03 1235.08 1245.15 1254.68 1274.82 1411.78 1561.45 1591.09 1610.44 1627.50 1670.01 1672.69 1709.58 1723.90 1753.14 2009.39 2018.83 2039.76 2048.31 2277.65 2301.73 2404.87 2427.40 2427.48 2514.48 4750.88 4752.08 4758.50 4760.87 4773.13 4783.40 4862.76 4868.66 4887.27 4897.09 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157504 Thermal correction to Enthalpy= 0.158448 Thermal correction to Gibbs Free Energy= 0.123029 Sum of electronic and zero-point Energies= -231.450928 Sum of electronic and thermal Energies= -231.445299 Sum of electronic and thermal Enthalpies= -231.444355 Sum of electronic and thermal Free Energies= -231.479774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.835 21.561 74.546 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.599 8.942 Vibration 1 0.620 1.897 2.607 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.341 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257509D-56 -56.589208 -130.301466 Total V=0 0.185391D+14 13.268088 30.550902 Vib (Bot) 0.646599D-69 -69.189365 -159.314400 Vib (Bot) 1 0.130433D+01 0.115387 0.265689 Vib (Bot) 2 0.472741D+00 -0.325377 -0.749208 Vib (Bot) 3 0.452563D+00 -0.344321 -0.792827 Vib (Bot) 4 0.390680D+00 -0.408179 -0.939867 Vib (Bot) 5 0.370631D+00 -0.431058 -0.992547 Vib (Bot) 6 0.370013D+00 -0.431783 -0.994217 Vib (Bot) 7 0.334283D+00 -0.475885 -1.095766 Vib (V=0) 0.465512D+01 0.667931 1.537968 Vib (V=0) 1 0.189688D+01 0.278040 0.640211 Vib (V=0) 2 0.118810D+01 0.074854 0.172357 Vib (V=0) 3 0.117440D+01 0.069816 0.160756 Vib (V=0) 4 0.113453D+01 0.054817 0.126220 Vib (V=0) 5 0.112239D+01 0.050143 0.115459 Vib (V=0) 6 0.112202D+01 0.050001 0.115131 Vib (V=0) 7 0.110145D+01 0.041966 0.096630 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136257D+06 5.134360 11.822300 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004071 -0.000017939 0.000011199 2 1 0.000005590 -0.000002864 -0.000001595 3 1 0.000004791 -0.000002927 0.000003701 4 6 0.000010506 -0.000000090 -0.000025048 5 1 -0.000002182 -0.000000027 -0.000001780 6 6 -0.000003878 0.000018228 0.000011431 7 1 0.000004616 0.000002974 0.000003815 8 1 0.000005555 0.000002883 -0.000001659 9 6 0.000004133 -0.000018117 0.000011413 10 1 -0.000005610 -0.000002852 -0.000001675 11 1 -0.000004767 -0.000002982 0.000003712 12 6 -0.000010364 -0.000000093 -0.000025035 13 1 0.000002192 -0.000000008 -0.000001774 14 6 0.000003766 0.000017939 0.000011217 15 1 -0.000004697 0.000002973 0.000003685 16 1 -0.000005581 0.000002903 -0.000001607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025048 RMS 0.000008798 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025736 RMS 0.000005615 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06577 0.00232 0.00700 0.01218 0.01312 Eigenvalues --- 0.01452 0.01503 0.01767 0.02820 0.03217 Eigenvalues --- 0.03233 0.03247 0.03397 0.03438 0.03783 Eigenvalues --- 0.04900 0.05319 0.06115 0.06191 0.06222 Eigenvalues --- 0.07175 0.07372 0.08191 0.08280 0.11584 Eigenvalues --- 0.14139 0.14597 0.20211 0.33493 0.34699 Eigenvalues --- 0.37443 0.38461 0.38923 0.39601 0.39630 Eigenvalues --- 0.39697 0.39851 0.40165 0.40178 0.43748 Eigenvalues --- 0.48111 0.57607 Eigenvectors required to have negative eigenvalues: R10 R4 D55 D2 D41 1 -0.50102 0.50102 -0.14849 0.14849 -0.14849 D26 R7 R16 R3 R14 1 0.14849 0.14280 0.14280 -0.14280 -0.14280 Angle between quadratic step and forces= 60.81 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004778 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 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R2 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R3 2.61052 0.00003 0.00000 0.00004 0.00004 2.61055 R4 4.04401 -0.00001 0.00000 -0.00003 -0.00003 4.04398 R5 4.14282 0.00000 0.00000 -0.00007 -0.00007 4.14275 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 2.61052 0.00003 0.00000 0.00004 0.00004 2.61055 R8 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R9 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R10 4.04401 -0.00001 0.00000 -0.00002 -0.00002 4.04398 R11 4.14281 0.00000 0.00000 -0.00007 -0.00007 4.14275 R12 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 R13 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R14 2.61052 0.00003 0.00000 0.00004 0.00004 2.61055 R15 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R16 2.61052 0.00003 0.00000 0.00004 0.00004 2.61055 R17 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R18 2.02944 0.00000 0.00000 0.00000 0.00000 2.02944 A1 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A2 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A3 1.76414 0.00000 0.00000 -0.00008 -0.00008 1.76406 A4 2.07434 0.00000 0.00000 0.00004 0.00004 2.07439 A5 1.59514 0.00000 0.00000 -0.00001 -0.00001 1.59512 A6 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 A7 1.54646 0.00000 0.00000 0.00001 0.00001 1.54647 A8 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A9 2.12378 0.00001 0.00000 0.00001 0.00001 2.12379 A10 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A11 2.07434 0.00000 0.00000 0.00004 0.00004 2.07439 A12 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A13 1.80445 0.00000 0.00000 -0.00004 -0.00004 1.80442 A14 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A15 1.59513 0.00000 0.00000 -0.00001 -0.00001 1.59512 A16 1.76414 0.00000 0.00000 -0.00008 -0.00008 1.76406 A17 1.54646 0.00000 0.00000 0.00001 0.00001 1.54647 A18 1.76414 0.00000 0.00000 -0.00008 -0.00008 1.76406 A19 1.59514 0.00000 0.00000 -0.00001 -0.00001 1.59512 A20 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 A21 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A22 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A23 2.07434 0.00000 0.00000 0.00004 0.00004 2.07439 A24 1.54646 0.00000 0.00000 0.00001 0.00001 1.54647 A25 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A26 2.12378 0.00001 0.00000 0.00001 0.00001 2.12379 A27 2.04989 0.00000 0.00000 0.00000 0.00000 2.04989 A28 1.80445 0.00000 0.00000 -0.00003 -0.00003 1.80442 A29 1.59514 0.00000 0.00000 -0.00001 -0.00001 1.59512 A30 1.76414 0.00000 0.00000 -0.00008 -0.00008 1.76406 A31 2.07434 0.00000 0.00000 0.00004 0.00004 2.07439 A32 2.08809 0.00000 0.00000 0.00001 0.00001 2.08810 A33 2.00164 0.00000 0.00000 0.00001 0.00001 2.00165 A34 1.54646 0.00000 0.00000 0.00001 0.00001 1.54647 D1 1.79540 0.00000 0.00000 -0.00009 -0.00009 1.79531 D2 -1.85233 0.00000 0.00000 0.00003 0.00003 -1.85230 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -0.30389 0.00000 0.00000 0.00010 0.00010 -0.30379 D5 -3.07200 0.00000 0.00000 0.00005 0.00005 -3.07194 D6 -2.91400 0.00000 0.00000 -0.00004 -0.00004 -2.91404 D7 0.60108 0.00000 0.00000 -0.00008 -0.00008 0.60100 D8 1.63803 0.00000 0.00000 -0.00002 -0.00002 1.63801 D9 -1.13008 0.00000 0.00000 -0.00006 -0.00006 -1.13015 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D12 2.17073 0.00000 0.00000 -0.00003 -0.00003 2.17070 D13 2.01579 0.00000 0.00000 0.00000 0.00000 2.01580 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.09666 0.00000 0.00000 -0.00003 -0.00003 -2.09669 D16 -2.17074 0.00000 0.00000 0.00004 0.00004 -2.17070 D17 2.09665 0.00000 0.00000 0.00004 0.00004 2.09669 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -0.60108 0.00000 0.00000 0.00008 0.00008 -0.60100 D21 3.07200 0.00000 0.00000 -0.00006 -0.00006 3.07194 D22 1.13009 0.00000 0.00000 0.00006 0.00006 1.13015 D23 2.91400 0.00000 0.00000 0.00004 0.00004 2.91403 D24 0.30389 0.00000 0.00000 -0.00010 -0.00010 0.30379 D25 -1.63802 0.00000 0.00000 0.00002 0.00002 -1.63801 D26 1.85234 0.00000 0.00000 -0.00004 -0.00004 1.85230 D27 -1.79540 0.00000 0.00000 0.00009 0.00009 -1.79531 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D30 -2.09665 0.00000 0.00000 -0.00003 -0.00003 -2.09669 D31 2.17073 0.00000 0.00000 -0.00004 -0.00004 2.17070 D32 2.09665 0.00000 0.00000 0.00004 0.00004 2.09669 D33 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 -2.01580 0.00000 0.00000 0.00000 0.00000 -2.01580 D35 -2.17074 0.00000 0.00000 0.00004 0.00004 -2.17070 D36 2.01580 0.00000 0.00000 0.00000 0.00000 2.01580 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -1.79540 0.00000 0.00000 0.00009 0.00009 -1.79531 D41 1.85234 0.00000 0.00000 -0.00004 -0.00004 1.85230 D42 -1.63802 0.00000 0.00000 0.00002 0.00002 -1.63801 D43 1.13009 0.00000 0.00000 0.00006 0.00006 1.13015 D44 0.30389 0.00000 0.00000 -0.00010 -0.00010 0.30379 D45 3.07200 0.00000 0.00000 -0.00006 -0.00006 3.07194 D46 2.91400 0.00000 0.00000 0.00004 0.00004 2.91404 D47 -0.60107 0.00000 0.00000 0.00008 0.00008 -0.60100 D48 -1.13009 0.00000 0.00000 -0.00006 -0.00006 -1.13015 D49 0.60108 0.00000 0.00000 -0.00008 -0.00008 0.60100 D50 -3.07200 0.00000 0.00000 0.00006 0.00006 -3.07194 D51 1.63802 0.00000 0.00000 -0.00002 -0.00002 1.63801 D52 -2.91400 0.00000 0.00000 -0.00004 -0.00004 -2.91403 D53 -0.30389 0.00000 0.00000 0.00010 0.00010 -0.30379 D54 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D55 -1.85233 0.00000 0.00000 0.00004 0.00004 -1.85230 D56 1.79540 0.00000 0.00000 -0.00009 -0.00009 1.79531 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-6.386799D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3814 -DE/DX = 0.0 ! ! R4 R(1,9) 2.14 -DE/DX = 0.0 ! ! R5 R(3,11) 2.1923 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0764 -DE/DX = 0.0 ! ! R7 R(4,6) 1.3814 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0739 -DE/DX = 0.0 ! ! R10 R(6,14) 2.14 -DE/DX = 0.0 ! ! R11 R(7,15) 2.1923 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0739 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3814 -DE/DX = 0.0 ! ! R15 R(12,13) 1.0764 -DE/DX = 0.0 ! ! R16 R(12,14) 1.3814 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6854 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.6387 -DE/DX = 0.0 ! ! A3 A(2,1,9) 101.0777 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.8512 -DE/DX = 0.0 ! ! A5 A(3,1,9) 91.3945 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.3873 -DE/DX = 0.0 ! ! A7 A(1,3,11) 88.6055 -DE/DX = 0.0 ! ! A8 A(1,4,5) 117.4503 -DE/DX = 0.0 ! ! A9 A(1,4,6) 121.6834 -DE/DX = 0.0 ! ! A10 A(5,4,6) 117.4503 -DE/DX = 0.0 ! ! A11 A(4,6,7) 118.8511 -DE/DX = 0.0 ! ! A12 A(4,6,8) 119.6388 -DE/DX = 0.0 ! ! A13 A(4,6,14) 103.3875 -DE/DX = 0.0 ! ! A14 A(7,6,8) 114.6854 -DE/DX = 0.0 ! ! A15 A(7,6,14) 91.3944 -DE/DX = 0.0 ! ! A16 A(8,6,14) 101.0777 -DE/DX = 0.0 ! ! A17 A(6,7,15) 88.6056 -DE/DX = 0.0 ! ! A18 A(1,9,10) 101.0777 -DE/DX = 0.0 ! ! A19 A(1,9,11) 91.3945 -DE/DX = 0.0 ! ! A20 A(1,9,12) 103.3874 -DE/DX = 0.0 ! ! A21 A(10,9,11) 114.6854 -DE/DX = 0.0 ! ! A22 A(10,9,12) 119.6388 -DE/DX = 0.0 ! ! A23 A(11,9,12) 118.8511 -DE/DX = 0.0 ! ! A24 A(3,11,9) 88.6055 -DE/DX = 0.0 ! ! A25 A(9,12,13) 117.4503 -DE/DX = 0.0 ! ! A26 A(9,12,14) 121.6834 -DE/DX = 0.0 ! ! A27 A(13,12,14) 117.4503 -DE/DX = 0.0 ! ! A28 A(6,14,12) 103.3873 -DE/DX = 0.0 ! ! A29 A(6,14,15) 91.3946 -DE/DX = 0.0 ! ! A30 A(6,14,16) 101.0777 -DE/DX = 0.0 ! ! A31 A(12,14,15) 118.8512 -DE/DX = 0.0 ! ! A32 A(12,14,16) 119.6387 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.6854 -DE/DX = 0.0 ! ! A34 A(7,15,14) 88.6054 -DE/DX = 0.0 ! ! D1 D(2,1,3,11) 102.8687 -DE/DX = 0.0 ! ! D2 D(4,1,3,11) -106.1309 -DE/DX = 0.0 ! ! D3 D(9,1,3,11) 0.0001 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -17.4114 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -176.0124 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) -166.9597 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 34.4392 -DE/DX = 0.0 ! ! D8 D(9,1,4,5) 93.852 -DE/DX = 0.0 ! ! D9 D(9,1,4,6) -64.7491 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -0.0001 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -115.4967 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 124.3739 -DE/DX = 0.0 ! ! D13 D(3,1,9,10) 115.4965 -DE/DX = 0.0 ! ! D14 D(3,1,9,11) -0.0001 -DE/DX = 0.0 ! ! D15 D(3,1,9,12) -120.1295 -DE/DX = 0.0 ! ! D16 D(4,1,9,10) -124.3741 -DE/DX = 0.0 ! ! D17 D(4,1,9,11) 120.1293 -DE/DX = 0.0 ! ! D18 D(4,1,9,12) -0.0001 -DE/DX = 0.0 ! ! D19 D(1,3,11,9) -0.0001 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) -34.4391 -DE/DX = 0.0 ! ! D21 D(1,4,6,8) 176.0126 -DE/DX = 0.0 ! ! D22 D(1,4,6,14) 64.7492 -DE/DX = 0.0 ! ! D23 D(5,4,6,7) 166.9598 -DE/DX = 0.0 ! ! D24 D(5,4,6,8) 17.4115 -DE/DX = 0.0 ! ! D25 D(5,4,6,14) -93.8519 -DE/DX = 0.0 ! ! D26 D(4,6,7,15) 106.1311 -DE/DX = 0.0 ! ! D27 D(8,6,7,15) -102.8686 -DE/DX = 0.0 ! ! D28 D(14,6,7,15) 0.0 -DE/DX = 0.0 ! ! D29 D(4,6,14,12) 0.0 -DE/DX = 0.0 ! ! D30 D(4,6,14,15) -120.1294 -DE/DX = 0.0 ! ! D31 D(4,6,14,16) 124.3739 -DE/DX = 0.0 ! ! D32 D(7,6,14,12) 120.1294 -DE/DX = 0.0 ! ! D33 D(7,6,14,15) 0.0 -DE/DX = 0.0 ! ! D34 D(7,6,14,16) -115.4967 -DE/DX = 0.0 ! ! D35 D(8,6,14,12) -124.374 -DE/DX = 0.0 ! ! D36 D(8,6,14,15) 115.4965 -DE/DX = 0.0 ! ! D37 D(8,6,14,16) -0.0001 -DE/DX = 0.0 ! ! D38 D(6,7,15,14) 0.0 -DE/DX = 0.0 ! ! D39 D(1,9,11,3) 0.0001 -DE/DX = 0.0 ! ! D40 D(10,9,11,3) -102.8686 -DE/DX = 0.0 ! ! D41 D(12,9,11,3) 106.1311 -DE/DX = 0.0 ! ! D42 D(1,9,12,13) -93.8518 -DE/DX = 0.0 ! ! D43 D(1,9,12,14) 64.7493 -DE/DX = 0.0 ! ! D44 D(10,9,12,13) 17.4115 -DE/DX = 0.0 ! ! D45 D(10,9,12,14) 176.0126 -DE/DX = 0.0 ! ! D46 D(11,9,12,13) 166.9598 -DE/DX = 0.0 ! ! D47 D(11,9,12,14) -34.4391 -DE/DX = 0.0 ! ! D48 D(9,12,14,6) -64.7492 -DE/DX = 0.0 ! ! D49 D(9,12,14,15) 34.4391 -DE/DX = 0.0 ! ! D50 D(9,12,14,16) -176.0125 -DE/DX = 0.0 ! ! D51 D(13,12,14,6) 93.8519 -DE/DX = 0.0 ! ! D52 D(13,12,14,15) -166.9598 -DE/DX = 0.0 ! ! D53 D(13,12,14,16) -17.4115 -DE/DX = 0.0 ! ! D54 D(6,14,15,7) 0.0 -DE/DX = 0.0 ! ! D55 D(12,14,15,7) -106.131 -DE/DX = 0.0 ! ! D56 D(16,14,15,7) 102.8687 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RHF|3-21G|C6H10|SI211|10-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Boa t TS||0,1|C,-1.0722444473,-1.204341415,0.1783942258|H,-1.280331999,-2. 1214363352,-0.3402272579|H,-1.0984871008,-1.2788637535,1.2497293433|C, -1.3898470212,0.0026126765,-0.4138277102|H,-1.5671937982,0.0029250495, -1.4754855191|C,-1.0677110695,1.2083883189,0.1783464429|H,-1.093671979 ,1.2830498069,1.2496786121|H,-1.2723532535,2.1262384167,-0.3403098367| C,1.0677496489,-1.2083585081,0.178313006|H,1.2723522632,-2.126229336,- 0.3403222349|H,1.0937936102,-1.2829768986,1.2496463098|C,1.3898384197, -0.002606406,-0.4139341542|H,1.5671028042,-0.0029604617,-1.4756057123| C,1.0722813127,1.2043711149,0.1782647896|H,1.0986063315,1.2789350015,1 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 15:36:43 2014.