Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8236. 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 16-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez_der .chk Default route: MaxDisk=10GB ----------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) freq am1 geom=connectivity ----------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.71536 1.32076 0.51166 C -1.37188 0.43673 -0.29434 C -1.06685 -0.94436 -0.28612 C -0.09052 -1.45621 0.52307 H -0.82917 2.4038 0.36835 H -0.28519 1.02669 1.48016 H -2.03844 0.80555 -1.09111 H -1.51484 -1.5701 -1.0749 H 0.2468 -2.49537 0.40121 H 0.15491 -1.0051 1.49692 C 1.57992 -0.38423 -0.25095 C 1.31333 0.95488 -0.25681 H 1.50599 -0.97571 -1.17547 H 2.19473 -0.83144 0.54491 H 1.67794 1.61013 0.54686 H 0.99548 1.46612 -1.17595 The following ModRedundant input section has been read: B 1 12 D B 4 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3646 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0984 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0998 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4144 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1023 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3675 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.102 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0993 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.101 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.1304 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.3654 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.1006 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0992 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0987 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.7879 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 122.3507 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 97.4459 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 114.776 calculate D2E/DX2 analytically ! ! A5 A(5,1,12) 102.3542 calculate D2E/DX2 analytically ! ! A6 A(6,1,12) 84.4023 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6937 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.0714 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 117.4714 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.5271 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 117.5561 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.0827 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 120.4845 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 121.9521 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 99.0029 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 114.6433 calculate D2E/DX2 analytically ! ! A17 A(9,4,11) 101.2319 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 86.5835 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 109.9963 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 88.9743 calculate D2E/DX2 analytically ! ! A21 A(4,11,14) 88.3282 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 120.7051 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.7083 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 115.2639 calculate D2E/DX2 analytically ! ! A25 A(1,12,11) 109.9774 calculate D2E/DX2 analytically ! ! A26 A(1,12,15) 87.211 calculate D2E/DX2 analytically ! ! A27 A(1,12,16) 87.0227 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 121.1146 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 121.092 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 115.4819 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 168.7812 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) -0.9553 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -28.5002 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) 161.7633 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 59.5705 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,7) -110.166 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,11) -51.2613 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,15) -173.4548 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,16) 70.8329 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,11) -175.1151 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,15) 62.6914 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,16) -53.0209 calculate D2E/DX2 analytically ! ! D13 D(6,1,12,11) 70.7055 calculate D2E/DX2 analytically ! ! D14 D(6,1,12,15) -51.488 calculate D2E/DX2 analytically ! ! D15 D(6,1,12,16) -167.2003 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.5667 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -170.1132 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 169.425 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,8) -0.1215 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -169.945 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 30.4333 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,11) -61.1544 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,9) -0.6583 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,10) -160.28 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,11) 108.1324 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,12) 52.6921 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) -69.7841 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,14) 174.903 calculate D2E/DX2 analytically ! ! D29 D(9,4,11,12) 176.4114 calculate D2E/DX2 analytically ! ! D30 D(9,4,11,13) 53.9352 calculate D2E/DX2 analytically ! ! D31 D(9,4,11,14) -61.3776 calculate D2E/DX2 analytically ! ! D32 D(10,4,11,12) -69.1315 calculate D2E/DX2 analytically ! ! D33 D(10,4,11,13) 168.3923 calculate D2E/DX2 analytically ! ! D34 D(10,4,11,14) 53.0794 calculate D2E/DX2 analytically ! ! D35 D(4,11,12,1) -0.7333 calculate D2E/DX2 analytically ! ! D36 D(4,11,12,15) 98.4124 calculate D2E/DX2 analytically ! ! D37 D(4,11,12,16) -99.6318 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,1) 100.4505 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) -160.4038 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) 1.5519 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,1) -101.1047 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) -1.959 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) 159.9968 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 -0.715362 1.320759 0.511658 2 6 0 -1.371883 0.436732 -0.294343 3 6 0 -1.066853 -0.944359 -0.286119 4 6 0 -0.090518 -1.456209 0.523070 5 1 0 -0.829167 2.403801 0.368353 6 1 0 -0.285192 1.026689 1.480165 7 1 0 -2.038443 0.805552 -1.091111 8 1 0 -1.514841 -1.570101 -1.074897 9 1 0 0.246800 -2.495371 0.401214 10 1 0 0.154913 -1.005099 1.496917 11 6 0 1.579919 -0.384231 -0.250953 12 6 0 1.313330 0.954880 -0.256810 13 1 0 1.505991 -0.975710 -1.175466 14 1 0 2.194732 -0.831444 0.544906 15 1 0 1.677936 1.610131 0.546859 16 1 0 0.995477 1.466123 -1.175949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364611 0.000000 3 C 2.427087 1.414398 0.000000 4 C 2.846421 2.427609 1.367483 0.000000 5 H 1.098394 2.145477 3.419796 3.933093 0.000000 6 H 1.099785 2.162828 2.759671 2.668092 1.851613 7 H 2.141227 1.102347 2.157356 3.393458 2.479271 8 H 3.393140 2.158026 1.102006 2.143634 4.283109 9 H 3.937106 3.420696 2.145636 1.099313 5.016042 10 H 2.671653 2.760181 2.162319 1.100961 3.723261 11 C 2.959203 3.064147 2.705620 2.130401 3.736357 12 C 2.200000 2.735006 3.045200 2.896956 2.660920 13 H 3.613111 3.324685 2.722398 2.380073 4.388330 14 H 3.619630 3.877286 3.367683 2.369214 4.431923 15 H 2.410985 3.374298 3.840982 3.539836 2.635782 16 H 2.407512 2.727868 3.294757 3.550503 2.567768 6 7 8 9 10 6 H 0.000000 7 H 3.119976 0.000000 8 H 3.844957 2.432724 0.000000 9 H 3.721835 4.283161 2.477582 0.000000 10 H 2.078975 3.845407 3.117938 1.852004 0.000000 11 C 2.909657 3.900512 3.415071 2.580589 2.339053 12 C 2.361675 3.457273 3.878575 3.670793 2.873849 13 H 3.777607 3.967748 3.080397 2.526035 2.994647 14 H 3.236879 4.824528 4.114646 2.565880 2.257729 15 H 2.250630 4.140262 4.789342 4.350232 3.172009 16 H 2.981300 3.106158 3.940883 4.329133 3.736000 11 12 13 14 15 11 C 0.000000 12 C 1.365402 0.000000 13 H 1.100017 2.146678 0.000000 14 H 1.100629 2.147224 1.858724 0.000000 15 H 2.150254 1.099171 3.111679 2.495670 0.000000 16 H 2.149651 1.098733 2.494629 3.111007 1.858643 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 0.715362 -1.320759 0.511658 2 6 0 1.371883 -0.436732 -0.294343 3 6 0 1.066853 0.944359 -0.286119 4 6 0 0.090518 1.456209 0.523070 5 1 0 0.829167 -2.403801 0.368353 6 1 0 0.285192 -1.026689 1.480165 7 1 0 2.038443 -0.805552 -1.091111 8 1 0 1.514841 1.570101 -1.074897 9 1 0 -0.246800 2.495371 0.401214 10 1 0 -0.154913 1.005099 1.496917 11 6 0 -1.579919 0.384231 -0.250953 12 6 0 -1.313330 -0.954880 -0.256810 13 1 0 -1.505991 0.975710 -1.175466 14 1 0 -2.194732 0.831444 0.544906 15 1 0 -1.677936 -1.610131 0.546859 16 1 0 -0.995477 -1.466123 -1.175949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3516325 3.8269982 2.4375476 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1424212240 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.110182389339 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.68D-02 Max=1.25D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.29D-03 Max=3.76D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.39D-04 Max=6.97D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.20D-04 Max=9.38D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.10D-05 Max=1.45D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.62D-06 Max=1.89D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.93D-07 Max=3.81D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 47 RMS=7.82D-08 Max=7.63D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 12 RMS=1.53D-08 Max=1.24D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.01D-09 Max=1.20D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. 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) Virtual (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 -- -1.36596 -1.17614 -1.11246 -0.88913 -0.80796 Alpha occ. eigenvalues -- -0.68603 -0.61987 -0.58479 -0.53515 -0.51249 Alpha occ. eigenvalues -- -0.50065 -0.46478 -0.45538 -0.43849 -0.42436 Alpha occ. eigenvalues -- -0.33178 -0.32292 Alpha virt. eigenvalues -- 0.02080 0.03910 0.10409 0.15153 0.15458 Alpha virt. eigenvalues -- 0.15762 0.16241 0.16780 0.16934 0.18864 Alpha virt. eigenvalues -- 0.19084 0.19119 0.20684 0.20722 0.21161 Alpha virt. eigenvalues -- 0.21745 0.22291 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.177995 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158479 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166775 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.168985 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.894937 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.887473 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878618 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878265 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.895919 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.888434 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.215165 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.222466 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.890224 0.000000 0.000000 0.000000 14 H 0.000000 0.893711 0.000000 0.000000 15 H 0.000000 0.000000 0.893517 0.000000 16 H 0.000000 0.000000 0.000000 0.889037 Mulliken charges: 1 1 C -0.177995 2 C -0.158479 3 C -0.166775 4 C -0.168985 5 H 0.105063 6 H 0.112527 7 H 0.121382 8 H 0.121735 9 H 0.104081 10 H 0.111566 11 C -0.215165 12 C -0.222466 13 H 0.109776 14 H 0.106289 15 H 0.106483 16 H 0.110963 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039595 2 C -0.037097 3 C -0.045040 4 C 0.046662 11 C 0.000900 12 C -0.005020 APT charges: 1 1 C -0.177995 2 C -0.158479 3 C -0.166775 4 C -0.168985 5 H 0.105063 6 H 0.112527 7 H 0.121382 8 H 0.121735 9 H 0.104081 10 H 0.111566 11 C -0.215165 12 C -0.222466 13 H 0.109776 14 H 0.106289 15 H 0.106483 16 H 0.110963 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039595 2 C -0.037097 3 C -0.045040 4 C 0.046662 11 C 0.000900 12 C -0.005020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4566 Y= -0.0658 Z= 0.1415 Tot= 0.4825 N-N= 1.421424212240D+02 E-N=-2.402044058682D+02 KE=-2.140338160605D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 48.749 -2.553 61.880 -10.571 -2.432 28.951 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 -0.012339323 0.002337908 0.004777079 2 6 -0.000119512 0.000024174 -0.000076472 3 6 0.000046330 -0.000173571 0.000028030 4 6 -0.014973694 -0.009542166 0.006901042 5 1 0.000007517 -0.000005491 -0.000008762 6 1 -0.000007712 -0.000018550 -0.000000180 7 1 0.000021338 -0.000023681 0.000012750 8 1 0.000018329 0.000026501 0.000027380 9 1 -0.000010419 0.000021042 -0.000011937 10 1 -0.000030263 0.000011812 -0.000015480 11 6 0.014957394 0.009553894 -0.006945735 12 6 0.012393777 -0.002231123 -0.004698846 13 1 0.000014361 0.000028180 0.000002497 14 1 0.000002011 0.000008306 -0.000004329 15 1 0.000016592 -0.000008920 -0.000002686 16 1 0.000003274 -0.000008315 0.000015647 ------------------------------------------------------------------- Cartesian Forces: Max 0.014973694 RMS 0.004759643 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018446417 RMS 0.002453239 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04509 0.00183 0.01027 0.01247 0.01648 Eigenvalues --- 0.01801 0.02062 0.02412 0.02654 0.02845 Eigenvalues --- 0.03095 0.03457 0.03480 0.04389 0.04736 Eigenvalues --- 0.04913 0.05177 0.05306 0.05407 0.05655 Eigenvalues --- 0.06444 0.06606 0.08359 0.09885 0.11595 Eigenvalues --- 0.11695 0.12618 0.15641 0.34567 0.34642 Eigenvalues --- 0.34706 0.34802 0.35394 0.36040 0.36736 Eigenvalues --- 0.37038 0.37229 0.37506 0.48113 0.64590 Eigenvalues --- 0.64987 0.74164 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 D21 1 -0.57583 -0.51681 -0.21173 0.20891 0.19853 D3 D24 D4 A18 D38 1 -0.18485 0.17082 -0.15753 0.13128 0.12118 RFO step: Lambda0=6.260472812D-03 Lambda=-2.48687975D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02757230 RMS(Int)= 0.00157506 Iteration 2 RMS(Cart)= 0.00123710 RMS(Int)= 0.00096280 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00096280 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57874 0.00056 0.00000 0.03191 0.03211 2.61085 R2 2.07566 -0.00001 0.00000 0.00038 0.00038 2.07604 R3 2.07829 0.00000 0.00000 0.00149 0.00149 2.07978 R4 4.15740 0.01364 0.00000 -0.15483 -0.15492 4.00248 R5 2.67282 0.00074 0.00000 -0.03516 -0.03471 2.63812 R6 2.08313 -0.00003 0.00000 -0.00089 -0.00089 2.08225 R7 2.58417 0.00016 0.00000 0.03076 0.03102 2.61519 R8 2.08249 -0.00004 0.00000 -0.00079 -0.00079 2.08170 R9 2.07740 -0.00002 0.00000 0.00019 0.00019 2.07759 R10 2.08051 -0.00002 0.00000 0.00092 0.00092 2.08143 R11 4.02587 0.01845 0.00000 -0.08897 -0.08919 3.93668 R12 2.58024 -0.00068 0.00000 0.03521 0.03476 2.61499 R13 2.07873 -0.00002 0.00000 0.00048 0.00048 2.07921 R14 2.07989 -0.00001 0.00000 0.00049 0.00049 2.08038 R15 2.07713 0.00000 0.00000 0.00109 0.00109 2.07822 R16 2.07631 -0.00002 0.00000 0.00095 0.00095 2.07725 A1 2.10815 0.00013 0.00000 -0.01186 -0.01239 2.09576 A2 2.13542 -0.00021 0.00000 -0.01716 -0.02122 2.11421 A3 1.70075 0.00076 0.00000 0.03199 0.03243 1.73318 A4 2.00322 0.00001 0.00000 0.00103 -0.00003 2.00319 A5 1.78642 -0.00081 0.00000 -0.01760 -0.01765 1.76877 A6 1.47310 0.00021 0.00000 0.08294 0.08376 1.55685 A7 2.12396 0.00058 0.00000 -0.01174 -0.01213 2.11183 A8 2.09564 -0.00033 0.00000 -0.00779 -0.00764 2.08800 A9 2.05026 -0.00020 0.00000 0.01786 0.01808 2.06834 A10 2.12105 0.00042 0.00000 -0.01095 -0.01125 2.10980 A11 2.05174 -0.00021 0.00000 0.01760 0.01776 2.06950 A12 2.09584 -0.00015 0.00000 -0.00774 -0.00759 2.08825 A13 2.10285 0.00017 0.00000 -0.01173 -0.01227 2.09058 A14 2.12846 -0.00018 0.00000 -0.01650 -0.01878 2.10969 A15 1.72793 -0.00002 0.00000 0.01699 0.01730 1.74523 A16 2.00090 0.00001 0.00000 -0.00071 -0.00220 1.99871 A17 1.76683 -0.00008 0.00000 0.00531 0.00525 1.77208 A18 1.51117 0.00009 0.00000 0.06408 0.06454 1.57571 A19 1.91980 -0.00129 0.00000 0.00186 0.00155 1.92135 A20 1.55290 0.00053 0.00000 0.05460 0.05516 1.60806 A21 1.54162 0.00056 0.00000 0.04537 0.04594 1.58755 A22 2.10670 -0.00010 0.00000 -0.01756 -0.01921 2.08749 A23 2.10676 0.00022 0.00000 -0.01691 -0.01789 2.08887 A24 2.01173 -0.00003 0.00000 -0.00127 -0.00436 2.00737 A25 1.91947 -0.00051 0.00000 -0.00249 -0.00261 1.91686 A26 1.52212 0.00018 0.00000 0.05277 0.05332 1.57544 A27 1.51883 0.00025 0.00000 0.06892 0.06958 1.58841 A28 2.11385 0.00023 0.00000 -0.01776 -0.01905 2.09480 A29 2.11345 -0.00020 0.00000 -0.01776 -0.01996 2.09350 A30 2.01554 0.00000 0.00000 0.00047 -0.00393 2.01161 D1 2.94579 0.00053 0.00000 -0.00793 -0.00786 2.93793 D2 -0.01667 0.00021 0.00000 0.00135 0.00109 -0.01558 D3 -0.49742 0.00025 0.00000 -0.12095 -0.12002 -0.61744 D4 2.82330 -0.00006 0.00000 -0.11167 -0.11107 2.71224 D5 1.03970 0.00095 0.00000 -0.00410 -0.00379 1.03591 D6 -1.92276 0.00064 0.00000 0.00518 0.00516 -1.91760 D7 -0.89468 0.00043 0.00000 -0.00258 -0.00301 -0.89769 D8 -3.02736 0.00019 0.00000 -0.00406 -0.00393 -3.03129 D9 1.23627 0.00023 0.00000 0.00520 0.00385 1.24012 D10 -3.05634 0.00026 0.00000 0.00420 0.00448 -3.05186 D11 1.09417 0.00003 0.00000 0.00272 0.00355 1.09773 D12 -0.92539 0.00007 0.00000 0.01198 0.01134 -0.91405 D13 1.23404 0.00021 0.00000 -0.01328 -0.01207 1.22197 D14 -0.89863 -0.00002 0.00000 -0.01476 -0.01299 -0.91163 D15 -2.91820 0.00001 0.00000 -0.00550 -0.00521 -2.92340 D16 -0.00989 0.00027 0.00000 0.00200 0.00211 -0.00778 D17 -2.96904 -0.00002 0.00000 0.00950 0.00941 -2.95962 D18 2.95702 0.00057 0.00000 -0.00948 -0.00923 2.94780 D19 -0.00212 0.00027 0.00000 -0.00197 -0.00192 -0.00404 D20 -2.96610 -0.00021 0.00000 0.00843 0.00840 -2.95770 D21 0.53116 -0.00019 0.00000 0.10619 0.10548 0.63664 D22 -1.06734 -0.00025 0.00000 0.02206 0.02178 -1.04556 D23 -0.01149 0.00010 0.00000 0.00333 0.00361 -0.00788 D24 -2.79741 0.00011 0.00000 0.10109 0.10069 -2.69672 D25 1.88727 0.00005 0.00000 0.01695 0.01700 1.90426 D26 0.91965 -0.00034 0.00000 -0.00435 -0.00445 0.91520 D27 -1.21796 -0.00019 0.00000 -0.00863 -0.00807 -1.22603 D28 3.05263 -0.00013 0.00000 -0.00361 -0.00393 3.04870 D29 3.07896 -0.00020 0.00000 -0.00933 -0.00977 3.06919 D30 0.94135 -0.00004 0.00000 -0.01361 -0.01338 0.92797 D31 -1.07124 0.00002 0.00000 -0.00859 -0.00925 -1.08049 D32 -1.20657 -0.00017 0.00000 0.00231 0.00182 -1.20475 D33 2.93900 -0.00002 0.00000 -0.00197 -0.00180 2.93720 D34 0.92641 0.00005 0.00000 0.00306 0.00234 0.92875 D35 -0.01280 0.00005 0.00000 0.00295 0.00299 -0.00980 D36 1.71762 0.00005 0.00000 0.05936 0.05911 1.77674 D37 -1.73890 0.00016 0.00000 -0.07374 -0.07311 -1.81201 D38 1.75319 -0.00020 0.00000 0.06451 0.06397 1.81717 D39 -2.79957 -0.00020 0.00000 0.12092 0.12009 -2.67948 D40 0.02709 -0.00008 0.00000 -0.01218 -0.01213 0.01496 D41 -1.76461 0.00010 0.00000 -0.04726 -0.04701 -1.81162 D42 -0.03419 0.00010 0.00000 0.00915 0.00911 -0.02508 D43 2.79247 0.00022 0.00000 -0.12394 -0.12311 2.66936 Item Value Threshold Converged? Maximum Force 0.018446 0.000450 NO RMS Force 0.002453 0.000300 NO Maximum Displacement 0.091729 0.001800 NO RMS Displacement 0.027706 0.001200 NO Predicted change in Energy= 2.219344D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675546 1.306834 0.500197 2 6 0 -1.376235 0.422313 -0.296972 3 6 0 -1.082882 -0.942510 -0.286536 4 6 0 -0.074852 -1.446273 0.516755 5 1 0 -0.780626 2.389411 0.345611 6 1 0 -0.326549 1.015833 1.502586 7 1 0 -2.051046 0.809222 -1.077398 8 1 0 -1.539036 -1.585363 -1.056057 9 1 0 0.258742 -2.485785 0.387000 10 1 0 0.112070 -1.027904 1.518361 11 6 0 1.552835 -0.388982 -0.239887 12 6 0 1.277367 0.967104 -0.245946 13 1 0 1.531805 -0.952126 -1.184884 14 1 0 2.210125 -0.808299 0.537353 15 1 0 1.695024 1.616943 0.536817 16 1 0 1.025643 1.471727 -1.189508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381601 0.000000 3 C 2.417523 1.396032 0.000000 4 C 2.817926 2.418132 1.383900 0.000000 5 H 1.098595 2.153401 3.404800 3.903829 0.000000 6 H 1.100574 2.166222 2.758279 2.664054 1.852429 7 H 2.151377 1.101877 2.152061 3.396163 2.477079 8 H 3.395931 2.152551 1.101590 2.153351 4.282369 9 H 3.907642 3.405584 2.152976 1.099412 4.984931 10 H 2.666083 2.759278 2.166300 1.101448 3.721598 11 C 2.896411 3.039886 2.693617 2.083203 3.675230 12 C 2.118022 2.709428 3.036288 2.869599 2.570648 13 H 3.579776 3.336789 2.764726 2.391882 4.342306 14 H 3.578025 3.882329 3.397161 2.372457 4.382545 15 H 2.391048 3.399261 3.865937 3.537818 2.600405 16 H 2.403401 2.768918 3.330132 3.554877 2.541917 6 7 8 9 10 6 H 0.000000 7 H 3.110128 0.000000 8 H 3.844867 2.448805 0.000000 9 H 3.721348 4.282132 2.474910 0.000000 10 H 2.090335 3.846046 3.108785 1.851191 0.000000 11 C 2.922636 3.889097 3.414254 2.542489 2.361242 12 C 2.373244 3.434322 3.886321 3.655224 2.907018 13 H 3.814294 3.993835 3.138097 2.538428 3.054329 14 H 3.270145 4.835428 4.147167 2.577686 2.326465 15 H 2.319655 4.158261 4.821945 4.349452 3.234871 16 H 3.046905 3.149205 3.992642 4.328443 3.796752 11 12 13 14 15 11 C 0.000000 12 C 1.383795 0.000000 13 H 1.100269 2.151694 0.000000 14 H 1.100889 2.153056 1.856584 0.000000 15 H 2.155741 1.099748 3.096935 2.479340 0.000000 16 H 2.154519 1.099235 2.476143 3.095733 1.857243 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 0.501129 -1.379516 0.508475 2 6 0 1.311771 -0.592002 -0.286196 3 6 0 1.190535 0.798748 -0.281654 4 6 0 0.247726 1.426989 0.513081 5 1 0 0.471656 -2.467312 0.357667 6 1 0 0.184400 -1.043678 1.507554 7 1 0 1.938354 -1.062742 -1.060748 8 1 0 1.728282 1.377011 -1.049729 9 1 0 0.047001 2.499457 0.378063 10 1 0 0.003509 1.038804 1.514509 11 6 0 -1.493838 0.577743 -0.252080 12 6 0 -1.389288 -0.802097 -0.252397 13 1 0 -1.396573 1.130431 -1.198478 14 1 0 -2.098981 1.078446 0.519318 15 1 0 -1.889796 -1.392034 0.529211 16 1 0 -1.196059 -1.337574 -1.192740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3969895 3.8848830 2.4701009 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3731364302 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998067 0.001618 0.003625 0.062028 Ang= 7.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111517327100 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0052 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 0.007316827 0.002251194 0.000608821 2 6 -0.001516714 -0.005469964 -0.003212340 3 6 -0.003136998 0.004267712 -0.002915008 4 6 0.005839509 0.000163012 0.001067730 5 1 -0.000471212 0.000215557 0.000178721 6 1 -0.000401706 0.000166420 0.000485526 7 1 -0.000470357 -0.000112249 0.000327561 8 1 -0.000436732 -0.000098969 0.000308194 9 1 -0.000081186 -0.000152537 -0.000024102 10 1 -0.000232615 -0.000196587 0.000322233 11 6 -0.001783998 -0.007314643 0.001458441 12 6 -0.006461918 0.005936472 0.002076735 13 1 0.000253980 -0.000087731 -0.000257114 14 1 0.000474039 0.000082480 0.000008996 15 1 0.000736677 0.000159431 -0.000004182 16 1 0.000372402 0.000190402 -0.000430211 ------------------------------------------------------------------- Cartesian Forces: Max 0.007316827 RMS 0.002567197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005873371 RMS 0.001143061 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.07249 0.00184 0.01028 0.01270 0.01645 Eigenvalues --- 0.01802 0.02062 0.02410 0.02656 0.02844 Eigenvalues --- 0.03097 0.03452 0.03500 0.04388 0.04816 Eigenvalues --- 0.04909 0.05172 0.05302 0.05406 0.05641 Eigenvalues --- 0.06443 0.06606 0.08784 0.09870 0.11598 Eigenvalues --- 0.11694 0.12619 0.15639 0.34567 0.34642 Eigenvalues --- 0.34706 0.34801 0.35391 0.36039 0.36731 Eigenvalues --- 0.37034 0.37228 0.37506 0.47782 0.64574 Eigenvalues --- 0.64975 0.73842 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 D21 1 -0.56899 -0.54648 -0.19853 0.19626 0.17754 D3 D24 D4 R12 R5 1 -0.17328 0.16192 -0.15687 0.13156 -0.12098 RFO step: Lambda0=6.414205921D-04 Lambda=-2.55662235D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00875585 RMS(Int)= 0.00012082 Iteration 2 RMS(Cart)= 0.00010662 RMS(Int)= 0.00007876 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007876 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61085 0.00497 0.00000 -0.00138 -0.00135 2.60950 R2 2.07604 0.00023 0.00000 0.00027 0.00027 2.07632 R3 2.07978 0.00027 0.00000 0.00002 0.00002 2.07981 R4 4.00248 -0.00423 0.00000 0.02171 0.02169 4.02417 R5 2.63812 -0.00243 0.00000 0.00369 0.00373 2.64185 R6 2.08225 0.00002 0.00000 0.00009 0.00009 2.08234 R7 2.61519 0.00441 0.00000 -0.00408 -0.00408 2.61111 R8 2.08170 0.00002 0.00000 0.00044 0.00044 2.08215 R9 2.07759 0.00012 0.00000 -0.00076 -0.00076 2.07683 R10 2.08143 0.00018 0.00000 -0.00103 -0.00103 2.08041 R11 3.93668 -0.00326 0.00000 0.06319 0.06318 3.99986 R12 2.61499 0.00587 0.00000 -0.00279 -0.00283 2.61216 R13 2.07921 0.00026 0.00000 -0.00086 -0.00086 2.07835 R14 2.08038 0.00026 0.00000 -0.00091 -0.00091 2.07947 R15 2.07822 0.00037 0.00000 0.00050 0.00050 2.07872 R16 2.07725 0.00037 0.00000 0.00040 0.00040 2.07765 A1 2.09576 -0.00007 0.00000 -0.00033 -0.00033 2.09543 A2 2.11421 -0.00008 0.00000 0.00366 0.00358 2.11779 A3 1.73318 -0.00006 0.00000 -0.00289 -0.00285 1.73032 A4 2.00319 -0.00008 0.00000 0.00020 0.00022 2.00341 A5 1.76877 0.00036 0.00000 0.00773 0.00772 1.77649 A6 1.55685 0.00029 0.00000 -0.01374 -0.01372 1.54313 A7 2.11183 0.00013 0.00000 0.00458 0.00458 2.11640 A8 2.08800 0.00005 0.00000 0.00031 0.00028 2.08828 A9 2.06834 -0.00013 0.00000 -0.00299 -0.00302 2.06532 A10 2.10980 0.00020 0.00000 0.00611 0.00606 2.11586 A11 2.06950 -0.00017 0.00000 -0.00370 -0.00372 2.06578 A12 2.08825 0.00002 0.00000 0.00002 -0.00001 2.08825 A13 2.09058 0.00001 0.00000 0.00357 0.00349 2.09408 A14 2.10969 -0.00008 0.00000 0.00701 0.00661 2.11630 A15 1.74523 -0.00013 0.00000 -0.01069 -0.01065 1.73458 A16 1.99871 -0.00003 0.00000 0.00370 0.00355 2.00225 A17 1.77208 0.00021 0.00000 0.00310 0.00309 1.77518 A18 1.57571 0.00018 0.00000 -0.02542 -0.02534 1.55037 A19 1.92135 -0.00017 0.00000 -0.00207 -0.00207 1.91928 A20 1.60806 0.00012 0.00000 -0.02267 -0.02259 1.58546 A21 1.58755 0.00032 0.00000 -0.01309 -0.01305 1.57451 A22 2.08749 -0.00005 0.00000 0.00732 0.00706 2.09455 A23 2.08887 -0.00005 0.00000 0.00527 0.00513 2.09400 A24 2.00737 -0.00002 0.00000 0.00491 0.00452 2.01189 A25 1.91686 0.00012 0.00000 0.00184 0.00178 1.91864 A26 1.57544 0.00026 0.00000 -0.00473 -0.00469 1.57075 A27 1.58841 0.00015 0.00000 -0.00889 -0.00887 1.57953 A28 2.09480 -0.00010 0.00000 0.00081 0.00081 2.09561 A29 2.09350 -0.00016 0.00000 0.00269 0.00267 2.09616 A30 2.01161 0.00003 0.00000 0.00145 0.00140 2.01300 D1 2.93793 0.00043 0.00000 0.01204 0.01206 2.94999 D2 -0.01558 0.00015 0.00000 0.00062 0.00061 -0.01497 D3 -0.61744 -0.00024 0.00000 0.02202 0.02205 -0.59539 D4 2.71224 -0.00052 0.00000 0.01061 0.01060 2.72284 D5 1.03591 0.00005 0.00000 0.00470 0.00473 1.04063 D6 -1.91760 -0.00023 0.00000 -0.00672 -0.00673 -1.92433 D7 -0.89769 0.00013 0.00000 -0.00327 -0.00326 -0.90095 D8 -3.03129 0.00009 0.00000 -0.00254 -0.00254 -3.03383 D9 1.24012 0.00005 0.00000 -0.00377 -0.00379 1.23633 D10 -3.05186 0.00010 0.00000 -0.00445 -0.00445 -3.05631 D11 1.09773 0.00006 0.00000 -0.00373 -0.00373 1.09400 D12 -0.91405 0.00002 0.00000 -0.00496 -0.00498 -0.91902 D13 1.22197 0.00009 0.00000 -0.00231 -0.00227 1.21970 D14 -0.91163 0.00006 0.00000 -0.00159 -0.00155 -0.91318 D15 -2.92340 0.00002 0.00000 -0.00282 -0.00280 -2.92620 D16 -0.00778 0.00008 0.00000 0.00624 0.00623 -0.00156 D17 -2.95962 -0.00022 0.00000 -0.00832 -0.00834 -2.96797 D18 2.94780 0.00038 0.00000 0.01787 0.01786 2.96566 D19 -0.00404 0.00008 0.00000 0.00330 0.00329 -0.00075 D20 -2.95770 -0.00015 0.00000 0.00140 0.00139 -2.95631 D21 0.63664 0.00013 0.00000 -0.03579 -0.03589 0.60075 D22 -1.04556 0.00002 0.00000 -0.00060 -0.00064 -1.04620 D23 -0.00788 0.00013 0.00000 0.01573 0.01576 0.00788 D24 -2.69672 0.00042 0.00000 -0.02146 -0.02152 -2.71824 D25 1.90426 0.00030 0.00000 0.01373 0.01373 1.91799 D26 0.91520 -0.00012 0.00000 -0.00774 -0.00768 0.90752 D27 -1.22603 -0.00007 0.00000 -0.00483 -0.00473 -1.23076 D28 3.04870 -0.00007 0.00000 -0.00829 -0.00828 3.04042 D29 3.06919 -0.00009 0.00000 -0.00668 -0.00669 3.06250 D30 0.92797 -0.00004 0.00000 -0.00376 -0.00374 0.92423 D31 -1.08049 -0.00004 0.00000 -0.00722 -0.00729 -1.08778 D32 -1.20475 -0.00006 0.00000 -0.00836 -0.00845 -1.21320 D33 2.93720 -0.00001 0.00000 -0.00545 -0.00550 2.93171 D34 0.92875 -0.00001 0.00000 -0.00891 -0.00905 0.91970 D35 -0.00980 0.00005 0.00000 0.00628 0.00626 -0.00354 D36 1.77674 0.00042 0.00000 0.00197 0.00196 1.77870 D37 -1.81201 -0.00014 0.00000 0.01488 0.01490 -1.79711 D38 1.81717 0.00006 0.00000 -0.01996 -0.02003 1.79713 D39 -2.67948 0.00042 0.00000 -0.02427 -0.02433 -2.70381 D40 0.01496 -0.00014 0.00000 -0.01136 -0.01140 0.00356 D41 -1.81162 -0.00021 0.00000 0.02146 0.02148 -1.79014 D42 -0.02508 0.00015 0.00000 0.01715 0.01718 -0.00790 D43 2.66936 -0.00041 0.00000 0.03006 0.03011 2.69947 Item Value Threshold Converged? Maximum Force 0.005873 0.000450 NO RMS Force 0.001143 0.000300 NO Maximum Displacement 0.028546 0.001800 NO RMS Displacement 0.008776 0.001200 NO Predicted change in Energy= 1.950526D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678166 1.309213 0.500594 2 6 0 -1.373186 0.423049 -0.298475 3 6 0 -1.082265 -0.944319 -0.288826 4 6 0 -0.087015 -1.459310 0.519551 5 1 0 -0.792842 2.391663 0.350988 6 1 0 -0.314576 1.017155 1.497486 7 1 0 -2.052827 0.807667 -1.075905 8 1 0 -1.544533 -1.583214 -1.058331 9 1 0 0.244469 -2.498839 0.387926 10 1 0 0.120140 -1.032291 1.512895 11 6 0 1.567941 -0.381082 -0.241165 12 6 0 1.286129 0.972157 -0.249548 13 1 0 1.532589 -0.956118 -1.178010 14 1 0 2.210435 -0.804043 0.545729 15 1 0 1.697409 1.625655 0.533917 16 1 0 1.023135 1.474800 -1.191336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380888 0.000000 3 C 2.421753 1.398007 0.000000 4 C 2.830996 2.422123 1.381742 0.000000 5 H 1.098740 2.152683 3.409091 3.918750 0.000000 6 H 1.100586 2.167740 2.761817 2.672269 1.852693 7 H 2.150951 1.101925 2.151961 3.398394 2.476415 8 H 3.398084 2.152169 1.101824 2.151609 4.283791 9 H 3.919848 3.409601 2.152847 1.099011 4.999438 10 H 2.672955 2.762083 2.167883 1.100905 3.729212 11 C 2.907284 3.049613 2.709815 2.116635 3.689452 12 C 2.129502 2.715856 3.046919 2.896389 2.588004 13 H 3.582858 3.334548 2.761928 2.399590 4.353516 14 H 3.579371 3.880821 3.399710 2.389212 4.389775 15 H 2.396789 3.401131 3.874049 3.563900 2.611815 16 H 2.405093 2.765093 3.331572 3.573314 2.552876 6 7 8 9 10 6 H 0.000000 7 H 3.112514 0.000000 8 H 3.847975 2.444378 0.000000 9 H 3.729057 4.284081 2.475996 0.000000 10 H 2.095099 3.848261 3.112211 1.852505 0.000000 11 C 2.919219 3.901266 3.435167 2.575311 2.365783 12 C 2.369897 3.443625 3.898294 3.679570 2.912653 13 H 3.803170 3.997070 3.142650 2.547822 3.040031 14 H 3.255500 4.837634 4.156909 2.600433 2.314485 15 H 2.312319 4.162319 4.831384 4.375362 3.242044 16 H 3.037874 3.149593 3.995255 4.346285 3.796547 11 12 13 14 15 11 C 0.000000 12 C 1.382296 0.000000 13 H 1.099816 2.154304 0.000000 14 H 1.100407 2.154458 1.858461 0.000000 15 H 2.155111 1.100013 3.102162 2.483297 0.000000 16 H 2.154979 1.099445 2.483764 3.101644 1.858467 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 0.438037 -1.404157 0.511357 2 6 0 1.279455 -0.655602 -0.287727 3 6 0 1.228505 0.741475 -0.286334 4 6 0 0.332793 1.424881 0.513583 5 1 0 0.365201 -2.491014 0.367596 6 1 0 0.125141 -1.048113 1.504644 7 1 0 1.886596 -1.156025 -1.059216 8 1 0 1.797888 1.286740 -1.056077 9 1 0 0.186106 2.505210 0.375023 10 1 0 0.050076 1.045639 1.507685 11 6 0 -1.479325 0.643626 -0.251930 12 6 0 -1.434920 -0.737957 -0.252179 13 1 0 -1.340615 1.198596 -1.191272 14 1 0 -2.043315 1.175470 0.529064 15 1 0 -1.956666 -1.306313 0.531900 16 1 0 -1.257688 -1.283783 -1.189966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3727968 3.8537739 2.4511879 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1720144242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999707 0.000944 -0.001052 0.024173 Ang= 2.78 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111650234973 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0052 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 -0.000914489 -0.000289936 0.000020626 2 6 0.000096677 0.000793391 0.000325269 3 6 0.000558047 -0.000815398 0.000576701 4 6 -0.001690338 -0.000373499 0.000155319 5 1 0.000083915 -0.000007309 -0.000019403 6 1 0.000048885 -0.000003619 -0.000026909 7 1 0.000077495 0.000014943 -0.000061741 8 1 0.000074531 0.000013988 -0.000061055 9 1 0.000083753 0.000098223 -0.000056869 10 1 0.000029360 0.000026613 -0.000089538 11 6 0.001044708 0.001398728 -0.000585838 12 6 0.000905293 -0.000833286 -0.000322221 13 1 -0.000028649 0.000015064 0.000082437 14 1 -0.000167170 -0.000038666 -0.000003706 15 1 -0.000119713 0.000004142 0.000021475 16 1 -0.000082304 -0.000003381 0.000045453 ------------------------------------------------------------------- Cartesian Forces: Max 0.001690338 RMS 0.000481415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001231168 RMS 0.000209247 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.08892 0.00219 0.01028 0.01262 0.01585 Eigenvalues --- 0.01826 0.02062 0.02410 0.02679 0.02851 Eigenvalues --- 0.03137 0.03428 0.03527 0.04389 0.04881 Eigenvalues --- 0.04923 0.05173 0.05304 0.05410 0.05645 Eigenvalues --- 0.06444 0.06609 0.08836 0.09825 0.11597 Eigenvalues --- 0.11694 0.12639 0.15640 0.34567 0.34642 Eigenvalues --- 0.34706 0.34801 0.35392 0.36039 0.36732 Eigenvalues --- 0.37035 0.37228 0.37505 0.47817 0.64578 Eigenvalues --- 0.64970 0.73837 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 D21 1 -0.60108 -0.52651 -0.19567 0.18845 0.17565 D3 D24 D4 R12 R5 1 -0.16100 0.15818 -0.14367 0.13834 -0.12669 RFO step: Lambda0=2.595436368D-05 Lambda=-1.26103536D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00241217 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60950 -0.00052 0.00000 0.00148 0.00148 2.61098 R2 2.07632 -0.00001 0.00000 0.00013 0.00013 2.07645 R3 2.07981 -0.00001 0.00000 0.00020 0.00020 2.08001 R4 4.02417 0.00064 0.00000 -0.01442 -0.01442 4.00976 R5 2.64185 0.00046 0.00000 -0.00101 -0.00100 2.64085 R6 2.08234 0.00000 0.00000 -0.00011 -0.00011 2.08222 R7 2.61111 -0.00082 0.00000 0.00063 0.00063 2.61175 R8 2.08215 0.00000 0.00000 -0.00001 -0.00001 2.08213 R9 2.07683 -0.00006 0.00000 -0.00012 -0.00012 2.07671 R10 2.08041 -0.00006 0.00000 -0.00012 -0.00012 2.08028 R11 3.99986 0.00123 0.00000 -0.00090 -0.00090 3.99896 R12 2.61216 -0.00079 0.00000 0.00114 0.00114 2.61330 R13 2.07835 -0.00008 0.00000 -0.00018 -0.00018 2.07817 R14 2.07947 -0.00009 0.00000 -0.00019 -0.00019 2.07928 R15 2.07872 -0.00003 0.00000 0.00020 0.00020 2.07893 R16 2.07765 -0.00002 0.00000 0.00020 0.00020 2.07785 A1 2.09543 0.00002 0.00000 -0.00060 -0.00060 2.09483 A2 2.11779 0.00001 0.00000 -0.00145 -0.00147 2.11632 A3 1.73032 0.00006 0.00000 0.00259 0.00259 1.73291 A4 2.00341 0.00000 0.00000 -0.00041 -0.00040 2.00301 A5 1.77649 -0.00013 0.00000 -0.00326 -0.00326 1.77323 A6 1.54313 0.00000 0.00000 0.00701 0.00701 1.55015 A7 2.11640 -0.00003 0.00000 -0.00128 -0.00128 2.11512 A8 2.08828 -0.00001 0.00000 -0.00008 -0.00009 2.08820 A9 2.06532 0.00003 0.00000 0.00096 0.00096 2.06628 A10 2.11586 -0.00003 0.00000 -0.00099 -0.00099 2.11486 A11 2.06578 0.00002 0.00000 0.00069 0.00068 2.06646 A12 2.08825 0.00001 0.00000 -0.00004 -0.00004 2.08821 A13 2.09408 0.00000 0.00000 -0.00005 -0.00005 2.09402 A14 2.11630 0.00002 0.00000 -0.00059 -0.00059 2.11571 A15 1.73458 0.00002 0.00000 0.00025 0.00025 1.73483 A16 2.00225 0.00002 0.00000 0.00010 0.00010 2.00235 A17 1.77518 -0.00008 0.00000 -0.00136 -0.00136 1.77382 A18 1.55037 -0.00004 0.00000 0.00250 0.00250 1.55286 A19 1.91928 -0.00008 0.00000 -0.00014 -0.00014 1.91914 A20 1.58546 0.00001 0.00000 0.00201 0.00201 1.58748 A21 1.57451 -0.00004 0.00000 0.00029 0.00030 1.57481 A22 2.09455 0.00004 0.00000 -0.00049 -0.00049 2.09406 A23 2.09400 0.00002 0.00000 -0.00018 -0.00018 2.09382 A24 2.01189 -0.00002 0.00000 -0.00024 -0.00024 2.01165 A25 1.91864 0.00002 0.00000 -0.00008 -0.00008 1.91856 A26 1.57075 -0.00009 0.00000 0.00210 0.00210 1.57286 A27 1.57953 -0.00002 0.00000 0.00522 0.00522 1.58476 A28 2.09561 0.00003 0.00000 -0.00092 -0.00092 2.09468 A29 2.09616 0.00002 0.00000 -0.00124 -0.00125 2.09491 A30 2.01300 -0.00001 0.00000 -0.00082 -0.00084 2.01217 D1 2.94999 -0.00004 0.00000 -0.00090 -0.00090 2.94909 D2 -0.01497 0.00000 0.00000 0.00169 0.00169 -0.01328 D3 -0.59539 0.00003 0.00000 -0.00810 -0.00810 -0.60348 D4 2.72284 0.00007 0.00000 -0.00550 -0.00550 2.71733 D5 1.04063 0.00007 0.00000 0.00154 0.00154 1.04218 D6 -1.92433 0.00012 0.00000 0.00414 0.00414 -1.92019 D7 -0.90095 -0.00001 0.00000 -0.00228 -0.00229 -0.90323 D8 -3.03383 -0.00001 0.00000 -0.00216 -0.00217 -3.03600 D9 1.23633 0.00000 0.00000 -0.00138 -0.00139 1.23494 D10 -3.05631 -0.00001 0.00000 -0.00149 -0.00149 -3.05779 D11 1.09400 -0.00001 0.00000 -0.00137 -0.00136 1.09263 D12 -0.91902 0.00000 0.00000 -0.00059 -0.00059 -0.91961 D13 1.21970 0.00000 0.00000 -0.00238 -0.00237 1.21733 D14 -0.91318 0.00000 0.00000 -0.00226 -0.00225 -0.91543 D15 -2.92620 0.00001 0.00000 -0.00148 -0.00147 -2.92767 D16 -0.00156 0.00002 0.00000 0.00034 0.00035 -0.00121 D17 -2.96797 0.00008 0.00000 0.00261 0.00261 -2.96536 D18 2.96566 -0.00003 0.00000 -0.00232 -0.00232 2.96335 D19 -0.00075 0.00004 0.00000 -0.00006 -0.00005 -0.00081 D20 -2.95631 0.00011 0.00000 0.00377 0.00377 -2.95254 D21 0.60075 -0.00001 0.00000 0.00527 0.00527 0.60602 D22 -1.04620 0.00002 0.00000 0.00227 0.00227 -1.04393 D23 0.00788 0.00005 0.00000 0.00155 0.00155 0.00944 D24 -2.71824 -0.00007 0.00000 0.00305 0.00305 -2.71519 D25 1.91799 -0.00004 0.00000 0.00005 0.00005 1.91804 D26 0.90752 0.00004 0.00000 -0.00119 -0.00119 0.90633 D27 -1.23076 0.00002 0.00000 -0.00150 -0.00150 -1.23226 D28 3.04042 0.00003 0.00000 -0.00129 -0.00129 3.03913 D29 3.06250 0.00002 0.00000 -0.00161 -0.00161 3.06089 D30 0.92423 0.00000 0.00000 -0.00192 -0.00192 0.92230 D31 -1.08778 0.00002 0.00000 -0.00171 -0.00171 -1.08949 D32 -1.21320 0.00002 0.00000 -0.00106 -0.00106 -1.21426 D33 2.93171 0.00000 0.00000 -0.00137 -0.00138 2.93033 D34 0.91970 0.00002 0.00000 -0.00116 -0.00116 0.91854 D35 -0.00354 0.00003 0.00000 0.00178 0.00178 -0.00176 D36 1.77870 -0.00007 0.00000 0.00391 0.00391 1.78261 D37 -1.79711 0.00003 0.00000 -0.00411 -0.00411 -1.80123 D38 1.79713 0.00000 0.00000 0.00397 0.00397 1.80111 D39 -2.70381 -0.00009 0.00000 0.00611 0.00610 -2.69771 D40 0.00356 0.00001 0.00000 -0.00192 -0.00192 0.00164 D41 -1.79014 0.00011 0.00000 0.00160 0.00160 -1.78854 D42 -0.00790 0.00002 0.00000 0.00373 0.00373 -0.00417 D43 2.69947 0.00012 0.00000 -0.00430 -0.00430 2.69518 Item Value Threshold Converged? Maximum Force 0.001231 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.012029 0.001800 NO RMS Displacement 0.002411 0.001200 NO Predicted change in Energy= 6.675596D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.674052 1.307247 0.500216 2 6 0 -1.372869 0.422260 -0.298198 3 6 0 -1.083676 -0.944929 -0.288205 4 6 0 -0.087420 -1.459532 0.519753 5 1 0 -0.786476 2.389923 0.350023 6 1 0 -0.316347 1.015063 1.499315 7 1 0 -2.051225 0.808581 -1.075819 8 1 0 -1.545702 -1.583939 -1.057751 9 1 0 0.245837 -2.498231 0.386578 10 1 0 0.117419 -1.034138 1.514202 11 6 0 1.566251 -0.380039 -0.240640 12 6 0 1.282620 0.973432 -0.249682 13 1 0 1.533856 -0.954580 -1.177786 14 1 0 2.209083 -0.801630 0.546575 15 1 0 1.696297 1.627647 0.532073 16 1 0 1.023243 1.475007 -1.193162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381670 0.000000 3 C 2.421094 1.397476 0.000000 4 C 2.828353 2.421273 1.382078 0.000000 5 H 1.098811 2.153078 3.408358 3.916094 0.000000 6 H 1.100692 2.167650 2.761447 2.671249 1.852602 7 H 2.151548 1.101864 2.152042 3.398046 2.476542 8 H 3.397939 2.152121 1.101818 2.151879 4.283670 9 H 3.916729 3.408576 2.153063 1.098950 4.996104 10 H 2.671455 2.761674 2.167777 1.100839 3.727805 11 C 2.900820 3.047199 2.709885 2.116159 3.681969 12 C 2.121872 2.712520 3.046465 2.896266 2.578226 13 H 3.578604 3.334428 2.764583 2.401073 4.347855 14 H 3.572390 3.878392 3.399949 2.389033 4.381554 15 H 2.392117 3.400307 3.875468 3.565455 2.603530 16 H 2.403431 2.765970 3.333789 3.574797 2.548250 6 7 8 9 10 6 H 0.000000 7 H 3.111873 0.000000 8 H 3.847689 2.445410 0.000000 9 H 3.727931 4.283702 2.476213 0.000000 10 H 2.094659 3.847965 3.111783 1.852457 0.000000 11 C 2.918548 3.898265 3.435301 2.573641 2.367790 12 C 2.370109 3.438633 3.897759 3.678612 2.915359 13 H 3.803894 3.996491 3.145502 2.547368 3.042930 14 H 3.253595 4.834787 4.157436 2.599690 2.316338 15 H 2.315502 4.159340 4.832430 4.375827 3.246926 16 H 3.042282 3.148055 3.996870 4.345867 3.800809 11 12 13 14 15 11 C 0.000000 12 C 1.382900 0.000000 13 H 1.099722 2.154467 0.000000 14 H 1.100308 2.154809 1.858156 0.000000 15 H 2.155180 1.100121 3.101274 2.482850 0.000000 16 H 2.154844 1.099549 2.482712 3.100964 1.858154 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 0.404787 -1.409952 0.511848 2 6 0 1.265123 -0.681479 -0.287002 3 6 0 1.244857 0.715849 -0.286242 4 6 0 0.362411 1.418084 0.512691 5 1 0 0.307157 -2.494955 0.368247 6 1 0 0.105066 -1.047782 1.507099 7 1 0 1.860210 -1.196372 -1.058275 8 1 0 1.825284 1.248788 -1.056362 9 1 0 0.236309 2.500645 0.371799 10 1 0 0.074385 1.046652 1.508144 11 6 0 -1.464468 0.672602 -0.252096 12 6 0 -1.447019 -0.710188 -0.252014 13 1 0 -1.317189 1.223991 -1.192133 14 1 0 -2.017947 1.215319 0.528799 15 1 0 -1.982997 -1.267285 0.530697 16 1 0 -1.284426 -1.258504 -1.191121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767164 3.8586422 2.4543624 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2018923403 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.000364 0.000154 0.010349 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111655548880 A.U. after 11 cycles NFock= 10 Conv=0.68D-08 -V/T= 1.0052 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 0.000288509 0.000047138 -0.000038785 2 6 -0.000043591 -0.000131066 -0.000102715 3 6 0.000000028 0.000050892 0.000004578 4 6 -0.000092725 -0.000045737 0.000041062 5 1 -0.000051349 0.000020828 0.000025521 6 1 0.000011369 0.000009583 0.000017278 7 1 -0.000010760 -0.000005402 0.000007773 8 1 -0.000004163 -0.000001850 0.000004161 9 1 0.000006466 0.000013435 -0.000010596 10 1 -0.000000298 -0.000000390 -0.000008517 11 6 0.000120385 -0.000069001 -0.000038771 12 6 -0.000241956 0.000098207 0.000101628 13 1 0.000004993 0.000001106 0.000006158 14 1 -0.000012255 -0.000000085 0.000001366 15 1 0.000039864 0.000007961 0.000007150 16 1 -0.000014514 0.000004382 -0.000017292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288509 RMS 0.000070444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000172925 RMS 0.000030207 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09173 0.00246 0.01031 0.01184 0.01283 Eigenvalues --- 0.01823 0.02059 0.02408 0.02686 0.02853 Eigenvalues --- 0.03191 0.03351 0.03563 0.04389 0.04881 Eigenvalues --- 0.04992 0.05172 0.05303 0.05412 0.05643 Eigenvalues --- 0.06443 0.06609 0.08824 0.09681 0.11593 Eigenvalues --- 0.11694 0.12648 0.15639 0.34567 0.34642 Eigenvalues --- 0.34706 0.34801 0.35392 0.36039 0.36733 Eigenvalues --- 0.37036 0.37228 0.37503 0.47891 0.64558 Eigenvalues --- 0.64941 0.73863 Eigenvectors required to have negative eigenvalues: R11 R4 D43 D39 D21 1 -0.58366 -0.55019 -0.19075 0.18893 0.17324 D3 D24 D4 R12 R5 1 -0.16163 0.15313 -0.14261 0.14095 -0.12830 RFO step: Lambda0=1.034324188D-07 Lambda=-1.99648553D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00138312 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61098 0.00014 0.00000 0.00038 0.00038 2.61136 R2 2.07645 0.00002 0.00000 0.00015 0.00015 2.07660 R3 2.08001 0.00002 0.00000 0.00013 0.00013 2.08013 R4 4.00976 -0.00017 0.00000 -0.00528 -0.00528 4.00448 R5 2.64085 -0.00005 0.00000 0.00000 0.00000 2.64084 R6 2.08222 0.00000 0.00000 -0.00005 -0.00005 2.08218 R7 2.61175 -0.00001 0.00000 -0.00041 -0.00041 2.61134 R8 2.08213 0.00000 0.00000 0.00005 0.00005 2.08218 R9 2.07671 -0.00001 0.00000 -0.00013 -0.00013 2.07659 R10 2.08028 -0.00001 0.00000 -0.00016 -0.00016 2.08013 R11 3.99896 0.00006 0.00000 0.00604 0.00604 4.00500 R12 2.61330 0.00011 0.00000 0.00002 0.00002 2.61332 R13 2.07817 -0.00001 0.00000 -0.00017 -0.00017 2.07800 R14 2.07928 -0.00001 0.00000 -0.00019 -0.00019 2.07910 R15 2.07893 0.00002 0.00000 0.00019 0.00019 2.07912 R16 2.07785 0.00002 0.00000 0.00016 0.00016 2.07801 A1 2.09483 -0.00001 0.00000 -0.00050 -0.00050 2.09434 A2 2.11632 0.00000 0.00000 -0.00021 -0.00021 2.11611 A3 1.73291 0.00001 0.00000 0.00100 0.00100 1.73391 A4 2.00301 -0.00001 0.00000 -0.00039 -0.00039 2.00262 A5 1.77323 0.00003 0.00000 0.00056 0.00056 1.77379 A6 1.55015 0.00000 0.00000 0.00123 0.00123 1.55138 A7 2.11512 0.00000 0.00000 -0.00010 -0.00010 2.11502 A8 2.08820 0.00000 0.00000 -0.00001 -0.00001 2.08819 A9 2.06628 0.00000 0.00000 0.00009 0.00009 2.06637 A10 2.11486 0.00001 0.00000 0.00019 0.00019 2.11506 A11 2.06646 -0.00001 0.00000 -0.00011 -0.00011 2.06635 A12 2.08821 0.00000 0.00000 -0.00002 -0.00003 2.08818 A13 2.09402 0.00000 0.00000 0.00035 0.00034 2.09437 A14 2.11571 0.00000 0.00000 0.00042 0.00042 2.11613 A15 1.73483 0.00000 0.00000 -0.00094 -0.00094 1.73389 A16 2.00235 0.00000 0.00000 0.00031 0.00031 2.00266 A17 1.77382 0.00000 0.00000 -0.00015 -0.00015 1.77367 A18 1.55286 -0.00001 0.00000 -0.00159 -0.00159 1.55128 A19 1.91914 -0.00003 0.00000 -0.00030 -0.00030 1.91883 A20 1.58748 0.00000 0.00000 -0.00166 -0.00166 1.58581 A21 1.57481 0.00002 0.00000 -0.00086 -0.00086 1.57395 A22 2.09406 0.00001 0.00000 0.00051 0.00050 2.09456 A23 2.09382 0.00000 0.00000 0.00042 0.00042 2.09424 A24 2.01165 0.00000 0.00000 0.00028 0.00028 2.01193 A25 1.91856 0.00003 0.00000 0.00029 0.00029 1.91884 A26 1.57286 0.00000 0.00000 0.00107 0.00107 1.57393 A27 1.58476 -0.00001 0.00000 0.00135 0.00135 1.58611 A28 2.09468 0.00000 0.00000 -0.00047 -0.00047 2.09422 A29 2.09491 -0.00001 0.00000 -0.00040 -0.00041 2.09451 A30 2.01217 0.00001 0.00000 -0.00027 -0.00027 2.01189 D1 2.94909 0.00005 0.00000 0.00204 0.00204 2.95113 D2 -0.01328 0.00003 0.00000 0.00213 0.00213 -0.01114 D3 -0.60348 0.00001 0.00000 -0.00116 -0.00116 -0.60464 D4 2.71733 0.00000 0.00000 -0.00107 -0.00107 2.71627 D5 1.04218 0.00001 0.00000 0.00088 0.00088 1.04306 D6 -1.92019 0.00000 0.00000 0.00097 0.00097 -1.91922 D7 -0.90323 0.00001 0.00000 -0.00183 -0.00183 -0.90506 D8 -3.03600 0.00001 0.00000 -0.00185 -0.00185 -3.03784 D9 1.23494 0.00000 0.00000 -0.00161 -0.00161 1.23334 D10 -3.05779 0.00001 0.00000 -0.00183 -0.00183 -3.05963 D11 1.09263 0.00001 0.00000 -0.00185 -0.00185 1.09078 D12 -0.91961 0.00000 0.00000 -0.00161 -0.00161 -0.92123 D13 1.21733 0.00001 0.00000 -0.00175 -0.00175 1.21559 D14 -0.91543 0.00001 0.00000 -0.00177 -0.00177 -0.91719 D15 -2.92767 0.00000 0.00000 -0.00152 -0.00152 -2.92920 D16 -0.00121 0.00002 0.00000 0.00135 0.00135 0.00014 D17 -2.96536 0.00001 0.00000 0.00100 0.00100 -2.96436 D18 2.96335 0.00003 0.00000 0.00125 0.00125 2.96460 D19 -0.00081 0.00002 0.00000 0.00090 0.00090 0.00010 D20 -2.95254 0.00001 0.00000 0.00164 0.00164 -2.95090 D21 0.60602 0.00000 0.00000 -0.00142 -0.00142 0.60460 D22 -1.04393 0.00001 0.00000 0.00096 0.00096 -1.04297 D23 0.00944 0.00002 0.00000 0.00199 0.00199 0.01142 D24 -2.71519 0.00001 0.00000 -0.00108 -0.00108 -2.71627 D25 1.91804 0.00002 0.00000 0.00130 0.00130 1.91934 D26 0.90633 0.00000 0.00000 -0.00197 -0.00197 0.90436 D27 -1.23226 0.00000 0.00000 -0.00171 -0.00171 -1.23397 D28 3.03913 0.00000 0.00000 -0.00196 -0.00196 3.03718 D29 3.06089 0.00000 0.00000 -0.00199 -0.00199 3.05891 D30 0.92230 0.00000 0.00000 -0.00173 -0.00173 0.92058 D31 -1.08949 0.00000 0.00000 -0.00197 -0.00197 -1.09146 D32 -1.21426 0.00000 0.00000 -0.00203 -0.00203 -1.21629 D33 2.93033 0.00000 0.00000 -0.00177 -0.00177 2.92856 D34 0.91854 0.00000 0.00000 -0.00201 -0.00201 0.91652 D35 -0.00176 0.00001 0.00000 0.00217 0.00217 0.00041 D36 1.78261 0.00003 0.00000 0.00348 0.00348 1.78609 D37 -1.80123 0.00001 0.00000 0.00047 0.00047 -1.80075 D38 1.80111 0.00000 0.00000 0.00012 0.00012 1.80122 D39 -2.69771 0.00001 0.00000 0.00143 0.00143 -2.69628 D40 0.00164 -0.00001 0.00000 -0.00158 -0.00158 0.00006 D41 -1.78854 0.00001 0.00000 0.00324 0.00324 -1.78530 D42 -0.00417 0.00002 0.00000 0.00455 0.00455 0.00038 D43 2.69518 0.00001 0.00000 0.00154 0.00155 2.69672 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003975 0.001800 NO RMS Displacement 0.001383 0.001200 NO Predicted change in Energy=-9.465195D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672143 1.306593 0.499978 2 6 0 -1.372339 0.422097 -0.298124 3 6 0 -1.084164 -0.945306 -0.288317 4 6 0 -0.089021 -1.461033 0.519928 5 1 0 -0.785615 2.389377 0.350775 6 1 0 -0.314999 1.014173 1.499283 7 1 0 -2.050830 0.809018 -1.075295 8 1 0 -1.546498 -1.583732 -1.058199 9 1 0 0.244710 -2.499387 0.385808 10 1 0 0.116776 -1.035709 1.514116 11 6 0 1.567046 -0.378696 -0.240110 12 6 0 1.281676 0.974412 -0.250183 13 1 0 1.534850 -0.954545 -1.176351 14 1 0 2.208489 -0.799618 0.548457 15 1 0 1.696452 1.629750 0.530186 16 1 0 1.022447 1.474748 -1.194462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381874 0.000000 3 C 2.421203 1.397474 0.000000 4 C 2.828460 2.421217 1.381862 0.000000 5 H 1.098890 2.153022 3.408472 3.916569 0.000000 6 H 1.100760 2.167763 2.761646 2.671487 1.852495 7 H 2.151707 1.101841 2.152076 3.398023 2.476283 8 H 3.397999 2.152068 1.101843 2.151692 4.283661 9 H 3.916521 3.408472 2.153025 1.098883 4.996280 10 H 2.671563 2.761680 2.167763 1.100756 3.728121 11 C 2.898603 3.047067 2.711510 2.119355 3.680542 12 C 2.119079 2.711299 3.046961 2.898839 2.576232 13 H 3.576820 3.334392 2.765488 2.402258 4.347239 14 H 3.568826 3.877063 3.400438 2.390990 4.378747 15 H 2.390729 3.400294 3.877202 3.569448 2.601899 16 H 2.402299 2.765230 3.334003 3.576772 2.548214 6 7 8 9 10 6 H 0.000000 7 H 3.111857 0.000000 8 H 3.847911 2.445383 0.000000 9 H 3.728029 4.283675 2.476289 0.000000 10 H 2.094914 3.847932 3.111851 1.852512 0.000000 11 C 2.916790 3.898362 3.437374 2.576369 2.369021 12 C 2.368878 3.437115 3.898148 3.680633 2.917246 13 H 3.802211 3.997182 3.147147 2.547810 3.042389 14 H 3.249907 4.833847 4.158859 2.602325 2.315923 15 H 2.316035 4.158521 4.833856 4.379289 3.250872 16 H 3.042557 3.146812 3.996542 4.346939 3.802503 11 12 13 14 15 11 C 0.000000 12 C 1.382909 0.000000 13 H 1.099630 2.154706 0.000000 14 H 1.100210 2.154992 1.858159 0.000000 15 H 2.154985 1.100221 3.101124 2.482810 0.000000 16 H 2.154676 1.099635 2.482811 3.101161 1.858150 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 0.382978 -1.414319 0.512317 2 6 0 1.254837 -0.699315 -0.286562 3 6 0 1.255480 0.698159 -0.286684 4 6 0 0.384419 1.414140 0.512169 5 1 0 0.270932 -2.498211 0.370255 6 1 0 0.089024 -1.047308 1.507589 7 1 0 1.842557 -1.223615 -1.057112 8 1 0 1.843613 1.221768 -1.057392 9 1 0 0.273192 2.498068 0.369787 10 1 0 0.090211 1.047605 1.507537 11 6 0 -1.455800 0.692037 -0.251917 12 6 0 -1.456231 -0.690871 -0.252163 13 1 0 -1.300617 1.242133 -1.191331 14 1 0 -2.000302 1.242028 0.530062 15 1 0 -2.001383 -1.240782 0.529434 16 1 0 -1.301326 -1.240678 -1.191798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765474 3.8581832 2.4540806 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1990039817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000263 -0.000002 0.007103 Ang= 0.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654662513 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0052 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 0.000025059 0.000020298 0.000001397 2 6 0.000006714 -0.000037519 -0.000021102 3 6 -0.000010214 0.000031066 -0.000022241 4 6 0.000044515 0.000003094 -0.000005930 5 1 -0.000002781 0.000002286 0.000001390 6 1 0.000010553 -0.000004513 0.000001519 7 1 -0.000003757 -0.000001649 0.000001995 8 1 -0.000004405 0.000000117 0.000002196 9 1 -0.000006235 -0.000007115 0.000005822 10 1 0.000009505 0.000008450 -0.000001019 11 6 -0.000025471 -0.000051708 0.000016282 12 6 -0.000021786 0.000041261 0.000011833 13 1 -0.000008645 -0.000002843 -0.000003621 14 1 0.000000171 -0.000001103 0.000006721 15 1 -0.000002807 -0.000000541 0.000007714 16 1 -0.000010414 0.000000418 -0.000002957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051708 RMS 0.000016610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044610 RMS 0.000009172 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08913 0.00254 0.01030 0.01225 0.01270 Eigenvalues --- 0.01813 0.02058 0.02407 0.02701 0.02854 Eigenvalues --- 0.03219 0.03354 0.03578 0.04389 0.04885 Eigenvalues --- 0.05014 0.05171 0.05304 0.05412 0.05642 Eigenvalues --- 0.06442 0.06608 0.08624 0.09703 0.11589 Eigenvalues --- 0.11694 0.12644 0.15639 0.34567 0.34642 Eigenvalues --- 0.34706 0.34801 0.35393 0.36039 0.36734 Eigenvalues --- 0.37038 0.37228 0.37503 0.48015 0.64559 Eigenvalues --- 0.64943 0.73935 Eigenvectors required to have negative eigenvalues: R11 R4 D39 D43 D21 1 -0.57384 -0.55707 0.19347 -0.18801 0.17517 D3 D24 D4 R12 R5 1 -0.16946 0.15012 -0.14419 0.13777 -0.12541 RFO step: Lambda0=2.511134954D-08 Lambda=-5.52958115D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016765 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 0.00003 0.00000 -0.00003 -0.00003 2.61133 R2 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R3 2.08013 0.00001 0.00000 0.00001 0.00001 2.08014 R4 4.00448 -0.00004 0.00000 0.00034 0.00034 4.00482 R5 2.64084 -0.00002 0.00000 0.00001 0.00001 2.64085 R6 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R7 2.61134 0.00002 0.00000 0.00000 0.00000 2.61134 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R9 2.07659 0.00000 0.00000 0.00001 0.00001 2.07660 R10 2.08013 0.00000 0.00000 0.00002 0.00002 2.08014 R11 4.00500 -0.00004 0.00000 -0.00020 -0.00020 4.00480 R12 2.61332 0.00004 0.00000 0.00000 0.00000 2.61332 R13 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R14 2.07910 0.00001 0.00000 0.00002 0.00002 2.07911 R15 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R16 2.07801 0.00001 0.00000 0.00000 0.00000 2.07801 A1 2.09434 0.00000 0.00000 0.00005 0.00005 2.09439 A2 2.11611 0.00000 0.00000 0.00004 0.00004 2.11615 A3 1.73391 -0.00001 0.00000 -0.00014 -0.00014 1.73377 A4 2.00262 0.00000 0.00000 0.00003 0.00003 2.00264 A5 1.77379 0.00000 0.00000 0.00009 0.00009 1.77388 A6 1.55138 0.00000 0.00000 -0.00025 -0.00025 1.55113 A7 2.11502 0.00000 0.00000 0.00004 0.00004 2.11506 A8 2.08819 0.00000 0.00000 0.00001 0.00001 2.08820 A9 2.06637 0.00000 0.00000 -0.00002 -0.00002 2.06634 A10 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A11 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A12 2.08818 0.00000 0.00000 0.00002 0.00002 2.08820 A13 2.09437 0.00000 0.00000 0.00000 0.00000 2.09437 A14 2.11613 0.00000 0.00000 0.00002 0.00002 2.11615 A15 1.73389 0.00000 0.00000 -0.00007 -0.00007 1.73382 A16 2.00266 0.00000 0.00000 -0.00002 -0.00002 2.00264 A17 1.77367 0.00001 0.00000 0.00024 0.00024 1.77391 A18 1.55128 -0.00001 0.00000 -0.00018 -0.00018 1.55110 A19 1.91883 0.00000 0.00000 0.00003 0.00003 1.91886 A20 1.58581 -0.00001 0.00000 -0.00003 -0.00003 1.58578 A21 1.57395 0.00000 0.00000 -0.00005 -0.00005 1.57390 A22 2.09456 0.00000 0.00000 -0.00001 -0.00001 2.09455 A23 2.09424 0.00000 0.00000 -0.00001 -0.00001 2.09423 A24 2.01193 0.00000 0.00000 0.00005 0.00005 2.01198 A25 1.91884 0.00000 0.00000 -0.00002 -0.00002 1.91883 A26 1.57393 0.00000 0.00000 -0.00007 -0.00007 1.57386 A27 1.58611 0.00000 0.00000 -0.00028 -0.00028 1.58582 A28 2.09422 0.00000 0.00000 0.00003 0.00003 2.09425 A29 2.09451 0.00000 0.00000 0.00004 0.00004 2.09455 A30 2.01189 0.00000 0.00000 0.00008 0.00008 2.01198 D1 2.95113 0.00000 0.00000 0.00009 0.00009 2.95123 D2 -0.01114 0.00000 0.00000 -0.00008 -0.00008 -0.01122 D3 -0.60464 0.00001 0.00000 0.00043 0.00043 -0.60421 D4 2.71627 0.00000 0.00000 0.00026 0.00026 2.71653 D5 1.04306 0.00000 0.00000 0.00006 0.00006 1.04311 D6 -1.91922 -0.00001 0.00000 -0.00011 -0.00011 -1.91933 D7 -0.90506 0.00000 0.00000 0.00019 0.00019 -0.90487 D8 -3.03784 0.00000 0.00000 0.00019 0.00019 -3.03766 D9 1.23334 0.00000 0.00000 0.00011 0.00011 1.23345 D10 -3.05963 0.00000 0.00000 0.00015 0.00015 -3.05947 D11 1.09078 0.00000 0.00000 0.00015 0.00015 1.09093 D12 -0.92123 0.00000 0.00000 0.00007 0.00007 -0.92115 D13 1.21559 0.00000 0.00000 0.00018 0.00018 1.21576 D14 -0.91719 0.00000 0.00000 0.00018 0.00018 -0.91702 D15 -2.92920 0.00000 0.00000 0.00010 0.00010 -2.92910 D16 0.00014 0.00000 0.00000 -0.00015 -0.00015 -0.00001 D17 -2.96436 -0.00001 0.00000 -0.00029 -0.00029 -2.96465 D18 2.96460 0.00001 0.00000 0.00002 0.00002 2.96461 D19 0.00010 0.00000 0.00000 -0.00012 -0.00012 -0.00002 D20 -2.95090 -0.00001 0.00000 -0.00031 -0.00031 -2.95121 D21 0.60460 -0.00001 0.00000 -0.00031 -0.00031 0.60428 D22 -1.04297 0.00000 0.00000 -0.00007 -0.00007 -1.04304 D23 0.01142 0.00000 0.00000 -0.00018 -0.00018 0.01125 D24 -2.71627 0.00000 0.00000 -0.00018 -0.00018 -2.71645 D25 1.91934 0.00001 0.00000 0.00007 0.00007 1.91941 D26 0.90436 0.00000 0.00000 0.00025 0.00025 0.90461 D27 -1.23397 0.00000 0.00000 0.00027 0.00027 -1.23370 D28 3.03718 0.00000 0.00000 0.00022 0.00022 3.03740 D29 3.05891 0.00000 0.00000 0.00031 0.00031 3.05921 D30 0.92058 0.00000 0.00000 0.00032 0.00032 0.92090 D31 -1.09146 0.00000 0.00000 0.00028 0.00028 -1.09118 D32 -1.21629 0.00000 0.00000 0.00026 0.00026 -1.21603 D33 2.92856 0.00000 0.00000 0.00028 0.00028 2.92884 D34 0.91652 0.00000 0.00000 0.00024 0.00024 0.91676 D35 0.00041 0.00000 0.00000 -0.00026 -0.00026 0.00015 D36 1.78609 0.00000 0.00000 -0.00034 -0.00034 1.78575 D37 -1.80075 0.00001 0.00000 0.00009 0.00009 -1.80067 D38 1.80122 0.00000 0.00000 -0.00028 -0.00028 1.80094 D39 -2.69628 -0.00001 0.00000 -0.00037 -0.00037 -2.69665 D40 0.00006 0.00000 0.00000 0.00006 0.00006 0.00012 D41 -1.78530 0.00000 0.00000 -0.00021 -0.00021 -1.78551 D42 0.00038 0.00000 0.00000 -0.00029 -0.00029 0.00009 D43 2.69672 0.00001 0.00000 0.00014 0.00014 2.69686 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000514 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-1.509216D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1008 -DE/DX = 0.0 ! ! R4 R(1,12) 2.1191 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3975 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1018 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1018 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,11) 2.1194 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3829 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1002 -DE/DX = 0.0 ! ! R15 R(12,15) 1.1002 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9966 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.2439 -DE/DX = 0.0 ! ! A3 A(2,1,12) 99.3458 -DE/DX = 0.0 ! ! A4 A(5,1,6) 114.7415 -DE/DX = 0.0 ! ! A5 A(5,1,12) 101.6307 -DE/DX = 0.0 ! ! A6 A(6,1,12) 88.8874 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1819 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.6446 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.3941 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1839 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.3931 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.6439 -DE/DX = 0.0 ! ! A13 A(3,4,9) 119.9984 -DE/DX = 0.0 ! ! A14 A(3,4,10) 121.2452 -DE/DX = 0.0 ! ! A15 A(3,4,11) 99.3447 -DE/DX = 0.0 ! ! A16 A(9,4,10) 114.744 -DE/DX = 0.0 ! ! A17 A(9,4,11) 101.6236 -DE/DX = 0.0 ! ! A18 A(10,4,11) 88.8816 -DE/DX = 0.0 ! ! A19 A(4,11,12) 109.941 -DE/DX = 0.0 ! ! A20 A(4,11,13) 90.8604 -DE/DX = 0.0 ! ! A21 A(4,11,14) 90.1806 -DE/DX = 0.0 ! ! A22 A(12,11,13) 120.0097 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9913 -DE/DX = 0.0 ! ! A24 A(13,11,14) 115.2751 -DE/DX = 0.0 ! ! A25 A(1,12,11) 109.9417 -DE/DX = 0.0 ! ! A26 A(1,12,15) 90.1795 -DE/DX = 0.0 ! ! A27 A(1,12,16) 90.8772 -DE/DX = 0.0 ! ! A28 A(11,12,15) 119.9898 -DE/DX = 0.0 ! ! A29 A(11,12,16) 120.0065 -DE/DX = 0.0 ! ! A30 A(15,12,16) 115.2729 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 169.0874 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -0.6385 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -34.6435 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 155.6306 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 59.7627 -DE/DX = 0.0 ! ! D6 D(12,1,2,7) -109.9631 -DE/DX = 0.0 ! ! D7 D(2,1,12,11) -51.8563 -DE/DX = 0.0 ! ! D8 D(2,1,12,15) -174.0557 -DE/DX = 0.0 ! ! D9 D(2,1,12,16) 70.6651 -DE/DX = 0.0 ! ! D10 D(5,1,12,11) -175.3037 -DE/DX = 0.0 ! ! D11 D(5,1,12,15) 62.4969 -DE/DX = 0.0 ! ! D12 D(5,1,12,16) -52.7823 -DE/DX = 0.0 ! ! D13 D(6,1,12,11) 69.648 -DE/DX = 0.0 ! ! D14 D(6,1,12,15) -52.5514 -DE/DX = 0.0 ! ! D15 D(6,1,12,16) -167.8306 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0081 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -169.8452 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 169.8589 -DE/DX = 0.0 ! ! D19 D(7,2,3,8) 0.0056 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -169.074 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 34.6408 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) -59.7581 -DE/DX = 0.0 ! ! D23 D(8,3,4,9) 0.6544 -DE/DX = 0.0 ! ! D24 D(8,3,4,10) -155.6308 -DE/DX = 0.0 ! ! D25 D(8,3,4,11) 109.9703 -DE/DX = 0.0 ! ! D26 D(3,4,11,12) 51.816 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) -70.7013 -DE/DX = 0.0 ! ! D28 D(3,4,11,14) 174.0174 -DE/DX = 0.0 ! ! D29 D(9,4,11,12) 175.2625 -DE/DX = 0.0 ! ! D30 D(9,4,11,13) 52.7452 -DE/DX = 0.0 ! ! D31 D(9,4,11,14) -62.5361 -DE/DX = 0.0 ! ! D32 D(10,4,11,12) -69.6885 -DE/DX = 0.0 ! ! D33 D(10,4,11,13) 167.7942 -DE/DX = 0.0 ! ! D34 D(10,4,11,14) 52.5129 -DE/DX = 0.0 ! ! D35 D(4,11,12,1) 0.0235 -DE/DX = 0.0 ! ! D36 D(4,11,12,15) 102.3354 -DE/DX = 0.0 ! ! D37 D(4,11,12,16) -103.1755 -DE/DX = 0.0 ! ! D38 D(13,11,12,1) 103.2025 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) -154.4856 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) 0.0035 -DE/DX = 0.0 ! ! D41 D(14,11,12,1) -102.2903 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) 0.0217 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) 154.5108 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.672143 1.306593 0.499978 2 6 0 -1.372339 0.422097 -0.298124 3 6 0 -1.084164 -0.945306 -0.288317 4 6 0 -0.089021 -1.461033 0.519928 5 1 0 -0.785615 2.389377 0.350775 6 1 0 -0.314999 1.014173 1.499283 7 1 0 -2.050830 0.809018 -1.075295 8 1 0 -1.546498 -1.583732 -1.058199 9 1 0 0.244710 -2.499387 0.385808 10 1 0 0.116776 -1.035709 1.514116 11 6 0 1.567046 -0.378696 -0.240110 12 6 0 1.281676 0.974412 -0.250183 13 1 0 1.534850 -0.954545 -1.176351 14 1 0 2.208489 -0.799618 0.548457 15 1 0 1.696452 1.629750 0.530186 16 1 0 1.022447 1.474748 -1.194462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381874 0.000000 3 C 2.421203 1.397474 0.000000 4 C 2.828460 2.421217 1.381862 0.000000 5 H 1.098890 2.153022 3.408472 3.916569 0.000000 6 H 1.100760 2.167763 2.761646 2.671487 1.852495 7 H 2.151707 1.101841 2.152076 3.398023 2.476283 8 H 3.397999 2.152068 1.101843 2.151692 4.283661 9 H 3.916521 3.408472 2.153025 1.098883 4.996280 10 H 2.671563 2.761680 2.167763 1.100756 3.728121 11 C 2.898603 3.047067 2.711510 2.119355 3.680542 12 C 2.119079 2.711299 3.046961 2.898839 2.576232 13 H 3.576820 3.334392 2.765488 2.402258 4.347239 14 H 3.568826 3.877063 3.400438 2.390990 4.378747 15 H 2.390729 3.400294 3.877202 3.569448 2.601899 16 H 2.402299 2.765230 3.334003 3.576772 2.548214 6 7 8 9 10 6 H 0.000000 7 H 3.111857 0.000000 8 H 3.847911 2.445383 0.000000 9 H 3.728029 4.283675 2.476289 0.000000 10 H 2.094914 3.847932 3.111851 1.852512 0.000000 11 C 2.916790 3.898362 3.437374 2.576369 2.369021 12 C 2.368878 3.437115 3.898148 3.680633 2.917246 13 H 3.802211 3.997182 3.147147 2.547810 3.042389 14 H 3.249907 4.833847 4.158859 2.602325 2.315923 15 H 2.316035 4.158521 4.833856 4.379289 3.250872 16 H 3.042557 3.146812 3.996542 4.346939 3.802503 11 12 13 14 15 11 C 0.000000 12 C 1.382909 0.000000 13 H 1.099630 2.154706 0.000000 14 H 1.100210 2.154992 1.858159 0.000000 15 H 2.154985 1.100221 3.101124 2.482810 0.000000 16 H 2.154676 1.099635 2.482811 3.101161 1.858150 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 0.382978 -1.414319 0.512317 2 6 0 1.254837 -0.699315 -0.286562 3 6 0 1.255480 0.698159 -0.286684 4 6 0 0.384419 1.414140 0.512169 5 1 0 0.270932 -2.498211 0.370255 6 1 0 0.089024 -1.047308 1.507589 7 1 0 1.842557 -1.223615 -1.057112 8 1 0 1.843613 1.221768 -1.057392 9 1 0 0.273192 2.498068 0.369787 10 1 0 0.090211 1.047605 1.507537 11 6 0 -1.455800 0.692037 -0.251917 12 6 0 -1.456231 -0.690871 -0.252163 13 1 0 -1.300617 1.242133 -1.191331 14 1 0 -2.000302 1.242028 0.530062 15 1 0 -2.001383 -1.240782 0.529434 16 1 0 -1.301326 -1.240678 -1.191798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765474 3.8581832 2.4540806 ********************************************************************** 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) Virtual (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 -- -1.36475 -1.17081 -1.10551 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58399 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46893 -0.45567 -0.43859 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169110 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165128 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165109 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169146 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897629 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890078 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878540 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878543 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897623 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212140 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212090 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.892003 0.000000 0.000000 0.000000 14 H 0.000000 0.895390 0.000000 0.000000 15 H 0.000000 0.000000 0.895385 0.000000 16 H 0.000000 0.000000 0.000000 0.892015 Mulliken charges: 1 1 C -0.169110 2 C -0.165128 3 C -0.165109 4 C -0.169146 5 H 0.102371 6 H 0.109922 7 H 0.121460 8 H 0.121457 9 H 0.102377 10 H 0.109929 11 C -0.212140 12 C -0.212090 13 H 0.107997 14 H 0.104610 15 H 0.104615 16 H 0.107985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043182 2 C -0.043668 3 C -0.043653 4 C 0.043160 11 C 0.000467 12 C 0.000510 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5463 Y= 0.0001 Z= 0.1263 Tot= 0.5608 N-N= 1.421990039817D+02 E-N=-2.403656707567D+02 KE=-2.140089143751D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RAM1|ZDO|C6H10|MKN112|16-Oct-2015|0 ||# opt=(calcfc,ts,modredundant,noeigen) freq am1 geom=connectivity||T itle Card Required||0,1|C,-0.6721430937,1.3065933259,0.4999784229|C,-1 .3723385246,0.4220972612,-0.2981242578|C,-1.0841642212,-0.945306453,-0 .28831681|C,-0.0890205383,-1.4610326414,0.5199276778|H,-0.7856151561,2 .3893771193,0.350775182|H,-0.3149987023,1.0141726944,1.4992832451|H,-2 .050829615,0.8090182994,-1.0752952037|H,-1.5464975348,-1.5837324134,-1 .0581993789|H,0.244710033,-2.4993867483,0.3858084596|H,0.1167759138,-1 .0357086827,1.5141161633|C,1.5670459875,-0.3786956777,-0.2401100455|C, 1.2816757657,0.9744115409,-0.2501831463|H,1.5348496589,-0.9545451447,- 1.1763507853|H,2.20848896,-0.799618005,0.5484571543|H,1.6964521462,1.6 297503841,0.5301864898|H,1.0224474609,1.4747480811,-1.1944617473||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=8.205e-009|RMSF=1.661 e-005|Dipole=0.2099959,0.0446871,0.0507757|PG=C01 [X(C6H10)]||@ ... THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 17:39:19 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez_der.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6721430937,1.3065933259,0.4999784229 C,0,-1.3723385246,0.4220972612,-0.2981242578 C,0,-1.0841642212,-0.945306453,-0.28831681 C,0,-0.0890205383,-1.4610326414,0.5199276778 H,0,-0.7856151561,2.3893771193,0.350775182 H,0,-0.3149987023,1.0141726944,1.4992832451 H,0,-2.050829615,0.8090182994,-1.0752952037 H,0,-1.5464975348,-1.5837324134,-1.0581993789 H,0,0.244710033,-2.4993867483,0.3858084596 H,0,0.1167759138,-1.0357086827,1.5141161633 C,0,1.5670459875,-0.3786956777,-0.2401100455 C,0,1.2816757657,0.9744115409,-0.2501831463 H,0,1.5348496589,-0.9545451447,-1.1763507853 H,0,2.20848896,-0.799618005,0.5484571543 H,0,1.6964521462,1.6297503841,0.5301864898 H,0,1.0224474609,1.4747480811,-1.1944617473 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.1191 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3975 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.1018 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0989 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.1194 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.3829 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.1002 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 119.9966 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.2439 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 99.3458 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 114.7415 calculate D2E/DX2 analytically ! ! A5 A(5,1,12) 101.6307 calculate D2E/DX2 analytically ! ! A6 A(6,1,12) 88.8874 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1819 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 119.6446 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.3941 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.1839 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.3931 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.6439 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 119.9984 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 121.2452 calculate D2E/DX2 analytically ! ! A15 A(3,4,11) 99.3447 calculate D2E/DX2 analytically ! ! A16 A(9,4,10) 114.744 calculate D2E/DX2 analytically ! ! A17 A(9,4,11) 101.6236 calculate D2E/DX2 analytically ! ! A18 A(10,4,11) 88.8816 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 109.941 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 90.8604 calculate D2E/DX2 analytically ! ! A21 A(4,11,14) 90.1806 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 120.0097 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.9913 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 115.2751 calculate D2E/DX2 analytically ! ! A25 A(1,12,11) 109.9417 calculate D2E/DX2 analytically ! ! A26 A(1,12,15) 90.1795 calculate D2E/DX2 analytically ! ! A27 A(1,12,16) 90.8772 calculate D2E/DX2 analytically ! ! A28 A(11,12,15) 119.9898 calculate D2E/DX2 analytically ! ! A29 A(11,12,16) 120.0065 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 115.2729 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 169.0874 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,7) -0.6385 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -34.6435 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,7) 155.6306 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 59.7627 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,7) -109.9631 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,11) -51.8563 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,15) -174.0557 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,16) 70.6651 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,11) -175.3037 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,15) 62.4969 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,16) -52.7823 calculate D2E/DX2 analytically ! ! D13 D(6,1,12,11) 69.648 calculate D2E/DX2 analytically ! ! D14 D(6,1,12,15) -52.5514 calculate D2E/DX2 analytically ! ! D15 D(6,1,12,16) -167.8306 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0081 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,8) -169.8452 calculate D2E/DX2 analytically ! ! D18 D(7,2,3,4) 169.8589 calculate D2E/DX2 analytically ! ! D19 D(7,2,3,8) 0.0056 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,9) -169.074 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 34.6408 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,11) -59.7581 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,9) 0.6544 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,10) -155.6308 calculate D2E/DX2 analytically ! ! D25 D(8,3,4,11) 109.9703 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,12) 51.816 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,13) -70.7013 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,14) 174.0174 calculate D2E/DX2 analytically ! ! D29 D(9,4,11,12) 175.2625 calculate D2E/DX2 analytically ! ! D30 D(9,4,11,13) 52.7452 calculate D2E/DX2 analytically ! ! D31 D(9,4,11,14) -62.5361 calculate D2E/DX2 analytically ! ! D32 D(10,4,11,12) -69.6885 calculate D2E/DX2 analytically ! ! D33 D(10,4,11,13) 167.7942 calculate D2E/DX2 analytically ! ! D34 D(10,4,11,14) 52.5129 calculate D2E/DX2 analytically ! ! D35 D(4,11,12,1) 0.0235 calculate D2E/DX2 analytically ! ! D36 D(4,11,12,15) 102.3354 calculate D2E/DX2 analytically ! ! D37 D(4,11,12,16) -103.1755 calculate D2E/DX2 analytically ! ! D38 D(13,11,12,1) 103.2025 calculate D2E/DX2 analytically ! ! D39 D(13,11,12,15) -154.4856 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,16) 0.0035 calculate D2E/DX2 analytically ! ! D41 D(14,11,12,1) -102.2903 calculate D2E/DX2 analytically ! ! D42 D(14,11,12,15) 0.0217 calculate D2E/DX2 analytically ! ! D43 D(14,11,12,16) 154.5108 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 -0.672143 1.306593 0.499978 2 6 0 -1.372339 0.422097 -0.298124 3 6 0 -1.084164 -0.945306 -0.288317 4 6 0 -0.089021 -1.461033 0.519928 5 1 0 -0.785615 2.389377 0.350775 6 1 0 -0.314999 1.014173 1.499283 7 1 0 -2.050830 0.809018 -1.075295 8 1 0 -1.546498 -1.583732 -1.058199 9 1 0 0.244710 -2.499387 0.385808 10 1 0 0.116776 -1.035709 1.514116 11 6 0 1.567046 -0.378696 -0.240110 12 6 0 1.281676 0.974412 -0.250183 13 1 0 1.534850 -0.954545 -1.176351 14 1 0 2.208489 -0.799618 0.548457 15 1 0 1.696452 1.629750 0.530186 16 1 0 1.022447 1.474748 -1.194462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381874 0.000000 3 C 2.421203 1.397474 0.000000 4 C 2.828460 2.421217 1.381862 0.000000 5 H 1.098890 2.153022 3.408472 3.916569 0.000000 6 H 1.100760 2.167763 2.761646 2.671487 1.852495 7 H 2.151707 1.101841 2.152076 3.398023 2.476283 8 H 3.397999 2.152068 1.101843 2.151692 4.283661 9 H 3.916521 3.408472 2.153025 1.098883 4.996280 10 H 2.671563 2.761680 2.167763 1.100756 3.728121 11 C 2.898603 3.047067 2.711510 2.119355 3.680542 12 C 2.119079 2.711299 3.046961 2.898839 2.576232 13 H 3.576820 3.334392 2.765488 2.402258 4.347239 14 H 3.568826 3.877063 3.400438 2.390990 4.378747 15 H 2.390729 3.400294 3.877202 3.569448 2.601899 16 H 2.402299 2.765230 3.334003 3.576772 2.548214 6 7 8 9 10 6 H 0.000000 7 H 3.111857 0.000000 8 H 3.847911 2.445383 0.000000 9 H 3.728029 4.283675 2.476289 0.000000 10 H 2.094914 3.847932 3.111851 1.852512 0.000000 11 C 2.916790 3.898362 3.437374 2.576369 2.369021 12 C 2.368878 3.437115 3.898148 3.680633 2.917246 13 H 3.802211 3.997182 3.147147 2.547810 3.042389 14 H 3.249907 4.833847 4.158859 2.602325 2.315923 15 H 2.316035 4.158521 4.833856 4.379289 3.250872 16 H 3.042557 3.146812 3.996542 4.346939 3.802503 11 12 13 14 15 11 C 0.000000 12 C 1.382909 0.000000 13 H 1.099630 2.154706 0.000000 14 H 1.100210 2.154992 1.858159 0.000000 15 H 2.154985 1.100221 3.101124 2.482810 0.000000 16 H 2.154676 1.099635 2.482811 3.101161 1.858150 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 0.382978 -1.414319 0.512317 2 6 0 1.254837 -0.699315 -0.286562 3 6 0 1.255480 0.698159 -0.286684 4 6 0 0.384419 1.414140 0.512169 5 1 0 0.270932 -2.498211 0.370255 6 1 0 0.089024 -1.047308 1.507589 7 1 0 1.842557 -1.223615 -1.057112 8 1 0 1.843613 1.221768 -1.057392 9 1 0 0.273192 2.498068 0.369787 10 1 0 0.090211 1.047605 1.507537 11 6 0 -1.455800 0.692037 -0.251917 12 6 0 -1.456231 -0.690871 -0.252163 13 1 0 -1.300617 1.242133 -1.191331 14 1 0 -2.000302 1.242028 0.530062 15 1 0 -2.001383 -1.240782 0.529434 16 1 0 -1.301326 -1.240678 -1.191798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3765474 3.8581832 2.4540806 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1990039817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mkn112\Desktop\gaussian\diels alder 2\but_opt_frez_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RAM1) = 0.111654662513 A.U. after 2 cycles NFock= 1 Conv=0.14D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.60D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.17D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=2.95D-08 Max=2.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.48D-09 Max=2.77D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 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) Virtual (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 -- -1.36475 -1.17081 -1.10551 -0.89140 -0.80927 Alpha occ. eigenvalues -- -0.68408 -0.61838 -0.58399 -0.53127 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46893 -0.45567 -0.43859 -0.42476 Alpha occ. eigenvalues -- -0.32499 -0.32394 Alpha virt. eigenvalues -- 0.02316 0.03377 0.10687 0.15321 0.15511 Alpha virt. eigenvalues -- 0.16104 0.16360 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20522 0.20546 0.20735 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169110 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.165128 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165109 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169146 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.897629 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890078 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.878540 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878543 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.897623 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.890071 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.212140 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212090 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.892003 0.000000 0.000000 0.000000 14 H 0.000000 0.895390 0.000000 0.000000 15 H 0.000000 0.000000 0.895385 0.000000 16 H 0.000000 0.000000 0.000000 0.892015 Mulliken charges: 1 1 C -0.169110 2 C -0.165128 3 C -0.165109 4 C -0.169146 5 H 0.102371 6 H 0.109922 7 H 0.121460 8 H 0.121457 9 H 0.102377 10 H 0.109929 11 C -0.212140 12 C -0.212090 13 H 0.107997 14 H 0.104610 15 H 0.104615 16 H 0.107985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.043182 2 C -0.043668 3 C -0.043653 4 C 0.043160 11 C 0.000467 12 C 0.000510 APT charges: 1 1 C -0.032791 2 C -0.168945 3 C -0.168880 4 C -0.032855 5 H 0.067302 6 H 0.044886 7 H 0.101536 8 H 0.101520 9 H 0.067298 10 H 0.044906 11 C -0.129025 12 C -0.128983 13 H 0.052418 14 H 0.064584 15 H 0.064600 16 H 0.052391 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.079398 2 C -0.067409 3 C -0.067360 4 C 0.079349 11 C -0.012023 12 C -0.011992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5463 Y= 0.0001 Z= 0.1263 Tot= 0.5608 N-N= 1.421990039817D+02 E-N=-2.403656707564D+02 KE=-2.140089143746D+01 Exact polarizability: 66.773 0.003 74.359 -8.386 0.004 41.027 Approx polarizability: 55.358 0.001 63.267 -7.294 0.004 28.362 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 --- -956.4791 -3.0724 -0.0399 -0.0149 -0.0032 2.5026 Low frequencies --- 3.6541 147.1602 246.6580 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3271076 1.4055982 1.2370285 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 -- -956.4791 147.1601 246.6580 Red. masses -- 6.2253 1.9525 4.8584 Frc consts -- 3.3556 0.0249 0.1742 IR Inten -- 5.6017 0.2692 0.3396 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.09 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 2 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 3 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 4 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 5 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 6 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 7 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 8 1 -0.12 -0.05 -0.13 -0.02 -0.08 -0.11 -0.22 -0.03 -0.09 9 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 10 1 -0.27 -0.08 -0.16 0.11 0.12 -0.02 -0.07 -0.14 -0.02 11 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 12 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.03 0.23 -0.03 13 1 0.22 0.06 0.09 -0.21 0.23 0.29 -0.19 0.27 0.02 14 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 15 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 16 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.20 0.27 -0.02 4 5 6 A A A Frequencies -- 272.3435 389.5780 422.1121 Red. masses -- 2.8221 2.8252 2.0649 Frc consts -- 0.1233 0.2526 0.2168 IR Inten -- 0.4644 0.0432 2.4974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 2 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 3 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 4 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 5 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 6 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 7 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 -0.01 0.35 8 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 9 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 10 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 11 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 12 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 13 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 14 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 15 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 16 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 7 8 9 A A A Frequencies -- 505.8949 629.6173 685.3859 Red. masses -- 3.5552 2.0820 1.0990 Frc consts -- 0.5361 0.4863 0.3042 IR Inten -- 0.8459 0.5529 1.3005 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.08 -0.02 -0.07 0.07 0.00 0.00 0.01 2 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 3 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 4 6 -0.13 0.00 -0.08 0.01 -0.07 -0.07 0.00 0.00 0.01 5 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 6 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 7 1 -0.25 0.07 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 8 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 9 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 10 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 11 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 12 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 13 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 14 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 15 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 16 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 10 11 12 A A A Frequencies -- 729.5023 816.7392 876.3273 Red. masses -- 1.1438 1.2525 1.0229 Frc consts -- 0.3586 0.4922 0.4628 IR Inten -- 20.2565 0.3662 0.3654 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 2 6 -0.05 0.00 -0.04 0.07 -0.02 0.02 -0.01 0.00 0.00 3 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 -0.01 0.00 0.00 4 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 5 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 0.01 0.00 0.02 6 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 0.04 0.01 0.01 7 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03 8 1 0.31 0.03 0.26 0.04 -0.01 0.07 0.03 0.00 0.03 9 1 0.35 0.11 0.30 0.44 0.13 0.30 0.01 0.00 0.02 10 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 0.04 -0.01 0.01 11 6 0.02 0.00 0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 12 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02 13 1 -0.01 0.01 0.02 0.04 0.02 0.04 -0.09 -0.42 -0.26 14 1 0.00 -0.02 0.02 0.04 -0.03 0.04 0.23 0.42 -0.13 15 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 0.23 -0.42 -0.13 16 1 -0.01 -0.01 0.02 -0.04 0.02 -0.03 -0.09 0.42 -0.26 13 14 15 A A A Frequencies -- 916.0890 923.2033 938.3690 Red. masses -- 1.2162 1.1512 1.0718 Frc consts -- 0.6013 0.5781 0.5560 IR Inten -- 2.3995 29.1185 0.9495 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 2 6 0.01 0.03 -0.02 0.05 0.01 0.05 -0.01 0.00 0.01 3 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 4 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 5 1 0.32 -0.05 0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 6 1 0.34 -0.20 0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 7 1 0.08 -0.02 0.07 -0.38 0.05 -0.32 -0.01 -0.02 0.03 8 1 0.08 0.02 0.07 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 9 1 0.32 0.05 0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 10 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 -0.05 0.00 -0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.02 0.00 0.05 12 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 13 1 -0.27 0.00 -0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 14 1 -0.28 -0.05 -0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 15 1 -0.28 0.05 -0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 16 1 -0.27 0.00 -0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 16 17 18 A A A Frequencies -- 984.3437 992.4933 1046.3529 Red. masses -- 1.4584 1.2844 1.0831 Frc consts -- 0.8325 0.7454 0.6987 IR Inten -- 4.6475 2.4861 1.3774 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 2 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 3 6 0.11 0.02 0.08 0.03 0.03 0.02 0.01 0.00 0.00 4 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 5 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 6 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 7 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 -0.04 -0.02 -0.01 8 1 -0.49 -0.04 -0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 9 1 0.15 0.02 0.06 -0.26 0.11 0.42 0.27 0.06 0.16 10 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 11 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 12 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.02 13 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 14 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.06 -0.17 15 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 0.32 -0.07 0.17 16 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 19 20 21 A A A Frequencies -- 1088.4995 1100.5851 1101.0959 Red. masses -- 1.5751 1.2081 1.3586 Frc consts -- 1.0996 0.8622 0.9705 IR Inten -- 0.1021 34.9052 0.3298 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.05 0.06 -0.01 0.04 -0.06 0.06 -0.03 2 6 0.01 -0.06 -0.08 0.00 -0.02 -0.03 0.02 -0.04 -0.01 3 6 -0.01 -0.06 0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 4 6 -0.04 0.09 -0.05 0.07 0.02 0.05 0.05 0.06 0.02 5 1 0.21 0.11 -0.36 -0.23 0.04 -0.12 0.41 0.00 0.00 6 1 -0.37 -0.22 0.02 -0.32 0.03 -0.09 0.27 -0.19 0.16 7 1 0.01 -0.21 0.02 0.01 -0.06 0.01 0.00 -0.13 0.04 8 1 -0.01 -0.21 -0.02 0.01 0.03 0.00 0.00 -0.14 -0.04 9 1 -0.21 0.11 0.36 -0.30 -0.04 -0.12 -0.36 0.01 0.03 10 1 0.37 -0.22 -0.02 -0.36 -0.07 -0.12 -0.21 -0.18 -0.14 11 6 -0.04 -0.01 -0.01 0.05 0.01 0.02 0.07 0.01 0.02 12 6 0.04 -0.01 0.01 0.04 0.00 0.02 -0.08 0.02 -0.03 13 1 0.20 0.01 0.04 -0.38 -0.11 -0.12 -0.27 -0.03 -0.06 14 1 0.12 0.04 0.06 -0.33 -0.10 -0.16 -0.24 -0.09 -0.12 15 1 -0.12 0.04 -0.06 -0.29 0.08 -0.14 0.30 -0.11 0.15 16 1 -0.20 0.01 -0.04 -0.32 0.10 -0.10 0.34 -0.05 0.09 22 23 24 A A A Frequencies -- 1170.6192 1208.3164 1268.0076 Red. masses -- 1.4780 1.1967 1.1693 Frc consts -- 1.1933 1.0294 1.1076 IR Inten -- 0.0805 0.2402 0.4081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 2 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 3 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 4 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 5 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 6 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 7 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 8 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 9 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 10 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 14 1 0.13 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 15 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 16 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1353.6806 1370.8410 1393.0614 Red. masses -- 1.1968 1.2483 1.1026 Frc consts -- 1.2922 1.3821 1.2607 IR Inten -- 0.0221 0.4074 0.7270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 2 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 3 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 4 6 -0.02 0.02 0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 5 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 -0.22 -0.03 0.40 6 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 7 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 8 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 9 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 10 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 11 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 12 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 13 1 -0.07 0.38 0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 14 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 15 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 0.02 -0.17 -0.12 16 1 -0.07 -0.38 0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.09 28 29 30 A A A Frequencies -- 1395.6028 1484.0749 1540.6222 Red. masses -- 1.1157 1.8386 3.7963 Frc consts -- 1.2803 2.3859 5.3089 IR Inten -- 0.2971 0.9727 3.6758 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 2 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 3 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 4 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 5 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 6 1 0.08 0.17 -0.04 0.03 0.42 -0.07 -0.19 0.02 -0.08 7 1 0.02 0.06 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.06 8 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.05 9 1 -0.10 0.01 0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 10 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 -0.19 -0.02 -0.08 11 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 12 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 13 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 14 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 15 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33 16 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 31 32 33 A A A Frequencies -- 1689.7097 1720.4382 3144.6755 Red. masses -- 6.6525 8.8678 1.0978 Frc consts -- 11.1907 15.4648 6.3964 IR Inten -- 3.8892 0.0631 0.0031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 -0.19 0.20 -0.09 -0.15 0.12 0.00 0.01 0.01 2 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 3 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 4 6 0.19 -0.19 -0.20 -0.09 0.15 0.12 0.00 0.01 -0.01 5 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 -0.01 -0.09 -0.01 6 1 -0.06 0.21 0.09 -0.12 0.18 -0.01 0.05 -0.06 -0.17 7 1 -0.05 -0.36 -0.01 -0.07 0.00 -0.01 -0.05 0.04 0.06 8 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 0.05 0.04 -0.06 9 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 0.01 -0.08 0.01 10 1 0.06 0.21 -0.09 -0.12 -0.18 -0.01 -0.05 -0.06 0.16 11 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 12 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 13 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 0.06 0.24 -0.38 14 1 -0.05 -0.02 -0.02 0.13 0.03 -0.14 0.24 -0.26 -0.34 15 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 -0.25 -0.26 0.34 16 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 -0.06 0.24 0.38 34 35 36 A A A Frequencies -- 3149.2311 3150.6915 3174.2115 Red. masses -- 1.0938 1.0914 1.1086 Frc consts -- 6.3913 6.3834 6.5811 IR Inten -- 3.0272 0.7820 7.6346 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 4 6 0.01 0.04 -0.04 -0.01 -0.03 0.04 0.00 0.00 0.00 5 1 0.04 0.31 0.02 0.04 0.27 0.02 -0.01 -0.05 -0.01 6 1 -0.16 0.18 0.53 -0.14 0.15 0.45 0.00 0.00 -0.02 7 1 0.14 -0.13 -0.18 0.19 -0.17 -0.24 -0.03 0.03 0.04 8 1 0.14 0.13 -0.18 -0.19 -0.17 0.24 -0.04 -0.03 0.05 9 1 0.04 -0.30 0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 10 1 -0.16 -0.18 0.52 0.14 0.16 -0.46 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 12 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 13 1 0.00 0.02 -0.02 0.02 0.08 -0.12 0.05 0.22 -0.33 14 1 0.02 -0.03 -0.04 0.08 -0.08 -0.11 0.28 -0.30 -0.40 15 1 0.02 0.03 -0.03 -0.08 -0.08 0.11 0.28 0.30 -0.40 16 1 0.00 -0.02 -0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 37 38 39 A A A Frequencies -- 3174.6055 3183.4688 3187.2631 Red. masses -- 1.0851 1.0858 1.0507 Frc consts -- 6.4431 6.4836 6.2886 IR Inten -- 12.3926 42.1849 18.2949 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 2 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 3 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 4 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 5 1 0.03 0.21 0.02 -0.01 -0.09 0.00 -0.01 -0.07 -0.01 6 1 -0.08 0.08 0.25 0.07 -0.07 -0.22 -0.02 0.03 0.06 7 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 -0.04 0.04 0.06 8 1 0.33 0.29 -0.42 0.35 0.31 -0.45 -0.04 -0.04 0.06 9 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 10 1 0.08 0.08 -0.26 0.07 0.07 -0.22 -0.02 -0.03 0.06 11 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 13 1 0.00 0.02 -0.03 -0.01 -0.02 0.04 -0.09 -0.28 0.49 14 1 0.00 -0.01 -0.01 0.05 -0.05 -0.07 0.19 -0.18 -0.29 15 1 0.00 0.00 0.00 0.05 0.05 -0.07 0.19 0.18 -0.29 16 1 0.00 0.01 0.02 -0.01 0.02 0.04 -0.09 0.28 0.49 40 41 42 A A A Frequencies -- 3195.9258 3197.8766 3198.5873 Red. masses -- 1.0517 1.0549 1.0504 Frc consts -- 6.3293 6.3560 6.3320 IR Inten -- 2.2196 4.4359 40.6224 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 -0.01 -0.02 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 0.01 -0.02 -0.01 5 1 0.05 0.46 0.07 0.07 0.61 0.09 0.04 0.36 0.05 6 1 0.07 -0.11 -0.25 0.08 -0.13 -0.29 0.06 -0.09 -0.21 7 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 8 1 -0.01 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 9 1 -0.05 0.46 -0.07 0.06 -0.60 0.09 -0.04 0.38 -0.05 10 1 -0.07 -0.11 0.25 0.08 0.12 -0.29 -0.06 -0.09 0.22 11 6 -0.01 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.00 12 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.00 13 1 -0.05 -0.16 0.29 -0.01 -0.02 0.05 0.06 0.19 -0.35 14 1 0.14 -0.14 -0.21 0.04 -0.03 -0.05 -0.19 0.18 0.27 15 1 -0.14 -0.14 0.21 0.05 0.04 -0.06 0.18 0.18 -0.27 16 1 0.05 -0.16 -0.29 -0.01 0.03 0.06 -0.06 0.19 0.34 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.36643 467.76971 735.40420 X 0.99964 0.00017 -0.02692 Y -0.00017 1.00000 0.00001 Z 0.02692 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21004 0.18516 0.11778 Rotational constants (GHZ): 4.37655 3.85818 2.45408 1 imaginary frequencies ignored. Zero-point vibrational energy 371822.5 (Joules/Mol) 88.86770 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.73 354.89 391.84 560.52 607.32 (Kelvin) 727.87 905.88 986.12 1049.59 1175.10 1260.84 1318.05 1328.28 1350.10 1416.25 1427.97 1505.47 1566.11 1583.49 1584.23 1684.26 1738.50 1824.38 1947.64 1972.33 2004.30 2007.96 2135.25 2216.61 2431.11 2475.32 4524.48 4531.04 4533.14 4566.98 4567.54 4580.30 4585.75 4598.22 4601.03 4602.05 Zero-point correction= 0.141620 (Hartree/Particle) Thermal correction to Energy= 0.147797 Thermal correction to Enthalpy= 0.148741 Thermal correction to Gibbs Free Energy= 0.112359 Sum of electronic and zero-point Energies= 0.253274 Sum of electronic and thermal Energies= 0.259452 Sum of electronic and thermal Enthalpies= 0.260396 Sum of electronic and thermal Free Energies= 0.224014 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.744 23.887 76.573 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.925 10.991 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.644 Q Log10(Q) Ln(Q) Total Bot 0.208243D-51 -51.681429 -119.000889 Total V=0 0.287720D+14 13.458970 30.990423 Vib (Bot) 0.528453D-64 -64.276994 -148.003248 Vib (Bot) 1 0.137900D+01 0.139564 0.321358 Vib (Bot) 2 0.792510D+00 -0.100995 -0.232550 Vib (Bot) 3 0.708774D+00 -0.149492 -0.344219 Vib (Bot) 4 0.460974D+00 -0.336324 -0.774414 Vib (Bot) 5 0.415306D+00 -0.381632 -0.878740 Vib (Bot) 6 0.323172D+00 -0.490566 -1.129569 Vib (V=0) 0.730138D+01 0.863405 1.988064 Vib (V=0) 1 0.196685D+01 0.293771 0.676432 Vib (V=0) 2 0.143706D+01 0.157473 0.362596 Vib (V=0) 3 0.136739D+01 0.135891 0.312902 Vib (V=0) 4 0.118007D+01 0.071908 0.165575 Vib (V=0) 5 0.114998D+01 0.060692 0.139748 Vib (V=0) 6 0.109535D+01 0.039553 0.091073 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134824D+06 5.129767 11.811725 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025058 0.000020299 0.000001397 2 6 0.000006714 -0.000037519 -0.000021100 3 6 -0.000010214 0.000031066 -0.000022242 4 6 0.000044513 0.000003094 -0.000005930 5 1 -0.000002781 0.000002286 0.000001391 6 1 0.000010553 -0.000004513 0.000001519 7 1 -0.000003758 -0.000001649 0.000001995 8 1 -0.000004405 0.000000117 0.000002197 9 1 -0.000006234 -0.000007115 0.000005822 10 1 0.000009505 0.000008450 -0.000001019 11 6 -0.000025471 -0.000051708 0.000016282 12 6 -0.000021784 0.000041260 0.000011832 13 1 -0.000008645 -0.000002843 -0.000003621 14 1 0.000000171 -0.000001102 0.000006720 15 1 -0.000002808 -0.000000540 0.000007714 16 1 -0.000010415 0.000000418 -0.000002957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051708 RMS 0.000016610 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044609 RMS 0.000009172 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 --- -0.09599 0.00173 0.01117 0.01185 0.01221 Eigenvalues --- 0.01774 0.02022 0.02445 0.02949 0.03090 Eigenvalues --- 0.03322 0.03446 0.03589 0.04542 0.04689 Eigenvalues --- 0.04857 0.05282 0.05369 0.05526 0.06490 Eigenvalues --- 0.06679 0.06759 0.08096 0.10012 0.11566 Eigenvalues --- 0.11660 0.13405 0.15901 0.34582 0.34606 Eigenvalues --- 0.34659 0.34681 0.35458 0.36050 0.36506 Eigenvalues --- 0.36920 0.37148 0.37439 0.46855 0.60913 Eigenvalues --- 0.61215 0.72709 Eigenvectors required to have negative eigenvalues: R4 R11 D39 D43 R12 1 -0.57817 -0.57791 0.17505 -0.17496 0.15644 D3 D21 D4 D24 R5 1 -0.15243 0.15242 -0.14056 0.14054 -0.13473 Angle between quadratic step and forces= 79.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023036 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 0.00003 0.00000 -0.00002 -0.00002 2.61134 R2 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R3 2.08013 0.00001 0.00000 0.00001 0.00001 2.08015 R4 4.00448 -0.00004 0.00000 0.00035 0.00035 4.00483 R5 2.64084 -0.00002 0.00000 0.00001 0.00001 2.64085 R6 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R7 2.61134 0.00002 0.00000 0.00000 0.00000 2.61134 R8 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R9 2.07659 0.00000 0.00000 0.00001 0.00001 2.07659 R10 2.08013 0.00000 0.00000 0.00002 0.00002 2.08015 R11 4.00500 -0.00004 0.00000 -0.00017 -0.00017 4.00483 R12 2.61332 0.00004 0.00000 0.00001 0.00001 2.61333 R13 2.07800 0.00000 0.00000 0.00001 0.00001 2.07801 R14 2.07910 0.00001 0.00000 0.00001 0.00001 2.07911 R15 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R16 2.07801 0.00001 0.00000 0.00000 0.00000 2.07801 A1 2.09434 0.00000 0.00000 0.00004 0.00004 2.09438 A2 2.11611 0.00000 0.00000 0.00004 0.00004 2.11615 A3 1.73391 -0.00001 0.00000 -0.00012 -0.00012 1.73379 A4 2.00262 0.00000 0.00000 0.00003 0.00003 2.00265 A5 1.77379 0.00000 0.00000 0.00013 0.00013 1.77392 A6 1.55138 0.00000 0.00000 -0.00030 -0.00030 1.55107 A7 2.11502 0.00000 0.00000 0.00004 0.00004 2.11507 A8 2.08819 0.00000 0.00000 0.00001 0.00001 2.08820 A9 2.06637 0.00000 0.00000 -0.00002 -0.00002 2.06635 A10 2.11506 0.00000 0.00000 0.00001 0.00001 2.11507 A11 2.06635 0.00000 0.00000 0.00000 0.00000 2.06635 A12 2.08818 0.00000 0.00000 0.00002 0.00002 2.08820 A13 2.09437 0.00000 0.00000 0.00001 0.00001 2.09438 A14 2.11613 0.00000 0.00000 0.00002 0.00002 2.11615 A15 1.73389 0.00000 0.00000 -0.00010 -0.00010 1.73379 A16 2.00266 0.00000 0.00000 -0.00001 -0.00001 2.00265 A17 1.77367 0.00001 0.00000 0.00026 0.00026 1.77392 A18 1.55128 -0.00001 0.00000 -0.00020 -0.00020 1.55107 A19 1.91883 0.00000 0.00000 0.00001 0.00001 1.91884 A20 1.58581 -0.00001 0.00000 -0.00003 -0.00003 1.58578 A21 1.57395 0.00000 0.00000 -0.00008 -0.00008 1.57387 A22 2.09456 0.00000 0.00000 -0.00001 -0.00001 2.09455 A23 2.09424 0.00000 0.00000 0.00000 0.00000 2.09424 A24 2.01193 0.00000 0.00000 0.00006 0.00006 2.01199 A25 1.91884 0.00000 0.00000 0.00000 0.00000 1.91884 A26 1.57393 0.00000 0.00000 -0.00006 -0.00006 1.57387 A27 1.58611 0.00000 0.00000 -0.00033 -0.00033 1.58578 A28 2.09422 0.00000 0.00000 0.00002 0.00002 2.09424 A29 2.09451 0.00000 0.00000 0.00004 0.00004 2.09455 A30 2.01189 0.00000 0.00000 0.00010 0.00010 2.01199 D1 2.95113 0.00000 0.00000 0.00012 0.00012 2.95126 D2 -0.01114 0.00000 0.00000 -0.00009 -0.00009 -0.01123 D3 -0.60464 0.00001 0.00000 0.00045 0.00045 -0.60419 D4 2.71627 0.00000 0.00000 0.00025 0.00025 2.71651 D5 1.04306 0.00000 0.00000 0.00003 0.00003 1.04308 D6 -1.91922 -0.00001 0.00000 -0.00018 -0.00018 -1.91940 D7 -0.90506 0.00000 0.00000 0.00032 0.00032 -0.90475 D8 -3.03784 0.00000 0.00000 0.00032 0.00032 -3.03753 D9 1.23334 0.00000 0.00000 0.00022 0.00022 1.23356 D10 -3.05963 0.00000 0.00000 0.00027 0.00027 -3.05936 D11 1.09078 0.00000 0.00000 0.00027 0.00027 1.09105 D12 -0.92123 0.00000 0.00000 0.00017 0.00017 -0.92105 D13 1.21559 0.00000 0.00000 0.00030 0.00030 1.21588 D14 -0.91719 0.00000 0.00000 0.00030 0.00030 -0.91690 D15 -2.92920 0.00000 0.00000 0.00020 0.00020 -2.92900 D16 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D17 -2.96436 -0.00001 0.00000 -0.00031 -0.00031 -2.96467 D18 2.96460 0.00001 0.00000 0.00007 0.00007 2.96467 D19 0.00010 0.00000 0.00000 -0.00010 -0.00010 0.00000 D20 -2.95090 -0.00001 0.00000 -0.00036 -0.00036 -2.95126 D21 0.60460 -0.00001 0.00000 -0.00041 -0.00041 0.60419 D22 -1.04297 0.00000 0.00000 -0.00011 -0.00011 -1.04308 D23 0.01142 0.00000 0.00000 -0.00019 -0.00019 0.01123 D24 -2.71627 0.00000 0.00000 -0.00024 -0.00024 -2.71651 D25 1.91934 0.00001 0.00000 0.00006 0.00006 1.91940 D26 0.90436 0.00000 0.00000 0.00039 0.00039 0.90475 D27 -1.23397 0.00000 0.00000 0.00041 0.00041 -1.23356 D28 3.03718 0.00000 0.00000 0.00035 0.00035 3.03753 D29 3.05891 0.00000 0.00000 0.00045 0.00045 3.05936 D30 0.92058 0.00000 0.00000 0.00047 0.00047 0.92105 D31 -1.09146 0.00000 0.00000 0.00041 0.00041 -1.09105 D32 -1.21629 0.00000 0.00000 0.00041 0.00041 -1.21588 D33 2.92856 0.00000 0.00000 0.00044 0.00044 2.92900 D34 0.91652 0.00000 0.00000 0.00037 0.00037 0.91690 D35 0.00041 0.00000 0.00000 -0.00041 -0.00041 0.00000 D36 1.78609 0.00000 0.00000 -0.00047 -0.00047 1.78562 D37 -1.80075 0.00001 0.00000 -0.00002 -0.00002 -1.80077 D38 1.80122 0.00000 0.00000 -0.00045 -0.00045 1.80077 D39 -2.69628 -0.00001 0.00000 -0.00051 -0.00051 -2.69679 D40 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D41 -1.78530 0.00000 0.00000 -0.00032 -0.00032 -1.78562 D42 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D43 2.69672 0.00001 0.00000 0.00007 0.00007 2.69679 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000720 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-1.762236D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3819 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0989 -DE/DX = 0.0 ! ! R3 R(1,6) 1.1008 -DE/DX = 0.0 ! ! R4 R(1,12) 2.1191 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3975 -DE/DX = 0.0 ! ! R6 R(2,7) 1.1018 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,8) 1.1018 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0989 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,11) 2.1194 -DE/DX = 0.0 ! ! R12 R(11,12) 1.3829 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0996 -DE/DX = 0.0 ! ! R14 R(11,14) 1.1002 -DE/DX = 0.0 ! ! R15 R(12,15) 1.1002 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,5) 119.9966 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.2439 -DE/DX = 0.0 ! ! A3 A(2,1,12) 99.3458 -DE/DX = 0.0 ! ! A4 A(5,1,6) 114.7415 -DE/DX = 0.0 ! ! A5 A(5,1,12) 101.6307 -DE/DX = 0.0 ! ! A6 A(6,1,12) 88.8874 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1819 -DE/DX = 0.0 ! ! A8 A(1,2,7) 119.6446 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.3941 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1839 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.3931 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.6439 -DE/DX = 0.0 ! ! A13 A(3,4,9) 119.9984 -DE/DX = 0.0 ! ! A14 A(3,4,10) 121.2452 -DE/DX = 0.0 ! ! A15 A(3,4,11) 99.3447 -DE/DX = 0.0 ! ! A16 A(9,4,10) 114.744 -DE/DX = 0.0 ! ! A17 A(9,4,11) 101.6236 -DE/DX = 0.0 ! ! A18 A(10,4,11) 88.8816 -DE/DX = 0.0 ! ! A19 A(4,11,12) 109.941 -DE/DX = 0.0 ! ! A20 A(4,11,13) 90.8604 -DE/DX = 0.0 ! ! A21 A(4,11,14) 90.1806 -DE/DX = 0.0 ! ! A22 A(12,11,13) 120.0097 -DE/DX = 0.0 ! ! A23 A(12,11,14) 119.9913 -DE/DX = 0.0 ! ! A24 A(13,11,14) 115.2751 -DE/DX = 0.0 ! ! A25 A(1,12,11) 109.9417 -DE/DX = 0.0 ! ! A26 A(1,12,15) 90.1795 -DE/DX = 0.0 ! ! A27 A(1,12,16) 90.8772 -DE/DX = 0.0 ! ! A28 A(11,12,15) 119.9898 -DE/DX = 0.0 ! ! A29 A(11,12,16) 120.0065 -DE/DX = 0.0 ! ! A30 A(15,12,16) 115.2729 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 169.0874 -DE/DX = 0.0 ! ! D2 D(5,1,2,7) -0.6385 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -34.6435 -DE/DX = 0.0 ! ! D4 D(6,1,2,7) 155.6306 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 59.7627 -DE/DX = 0.0 ! ! D6 D(12,1,2,7) -109.9631 -DE/DX = 0.0 ! ! D7 D(2,1,12,11) -51.8563 -DE/DX = 0.0 ! ! D8 D(2,1,12,15) -174.0557 -DE/DX = 0.0 ! ! D9 D(2,1,12,16) 70.6651 -DE/DX = 0.0 ! ! D10 D(5,1,12,11) -175.3037 -DE/DX = 0.0 ! ! D11 D(5,1,12,15) 62.4969 -DE/DX = 0.0 ! ! D12 D(5,1,12,16) -52.7823 -DE/DX = 0.0 ! ! D13 D(6,1,12,11) 69.648 -DE/DX = 0.0 ! ! D14 D(6,1,12,15) -52.5514 -DE/DX = 0.0 ! ! D15 D(6,1,12,16) -167.8306 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0081 -DE/DX = 0.0 ! ! D17 D(1,2,3,8) -169.8452 -DE/DX = 0.0 ! ! D18 D(7,2,3,4) 169.8589 -DE/DX = 0.0 ! ! D19 D(7,2,3,8) 0.0056 -DE/DX = 0.0 ! ! D20 D(2,3,4,9) -169.074 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 34.6408 -DE/DX = 0.0 ! ! D22 D(2,3,4,11) -59.7581 -DE/DX = 0.0 ! ! D23 D(8,3,4,9) 0.6544 -DE/DX = 0.0 ! ! D24 D(8,3,4,10) -155.6308 -DE/DX = 0.0 ! ! D25 D(8,3,4,11) 109.9703 -DE/DX = 0.0 ! ! D26 D(3,4,11,12) 51.816 -DE/DX = 0.0 ! ! D27 D(3,4,11,13) -70.7013 -DE/DX = 0.0 ! ! D28 D(3,4,11,14) 174.0174 -DE/DX = 0.0 ! ! D29 D(9,4,11,12) 175.2625 -DE/DX = 0.0 ! ! D30 D(9,4,11,13) 52.7452 -DE/DX = 0.0 ! ! D31 D(9,4,11,14) -62.5361 -DE/DX = 0.0 ! ! D32 D(10,4,11,12) -69.6885 -DE/DX = 0.0 ! ! D33 D(10,4,11,13) 167.7942 -DE/DX = 0.0 ! ! D34 D(10,4,11,14) 52.5129 -DE/DX = 0.0 ! ! D35 D(4,11,12,1) 0.0235 -DE/DX = 0.0 ! ! D36 D(4,11,12,15) 102.3354 -DE/DX = 0.0 ! ! D37 D(4,11,12,16) -103.1755 -DE/DX = 0.0 ! ! D38 D(13,11,12,1) 103.2025 -DE/DX = 0.0 ! ! D39 D(13,11,12,15) -154.4856 -DE/DX = 0.0 ! ! D40 D(13,11,12,16) 0.0035 -DE/DX = 0.0 ! ! D41 D(14,11,12,1) -102.2903 -DE/DX = 0.0 ! ! D42 D(14,11,12,15) 0.0217 -DE/DX = 0.0 ! ! D43 D(14,11,12,16) 154.5108 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RAM1|ZDO|C6H10|MKN112|16-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Titl e Card Required||0,1|C,-0.6721430937,1.3065933259,0.4999784229|C,-1.37 23385246,0.4220972612,-0.2981242578|C,-1.0841642212,-0.945306453,-0.28 831681|C,-0.0890205383,-1.4610326414,0.5199276778|H,-0.7856151561,2.38 93771193,0.350775182|H,-0.3149987023,1.0141726944,1.4992832451|H,-2.05 0829615,0.8090182994,-1.0752952037|H,-1.5464975348,-1.5837324134,-1.05 81993789|H,0.244710033,-2.4993867483,0.3858084596|H,0.1167759138,-1.03 57086827,1.5141161633|C,1.5670459875,-0.3786956777,-0.2401100455|C,1.2 816757657,0.9744115409,-0.2501831463|H,1.5348496589,-0.9545451447,-1.1 763507853|H,2.20848896,-0.799618005,0.5484571543|H,1.6964521462,1.6297 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THIS SEEMS PLAINLY ABSURD; BUT WHOEVER WISHES TO BECOME A PHILOSOPHER MUST LEARN NOT TO BE FRIGHTENED BY ABSURDITIES. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 16 17:39:22 2015.