Entering Link 1 = C:\G09W\l1.exe PID= 4736. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 28-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Energies\MS_boat_ts_OPT_FREQ_6-31Gd.chk ------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) ------------------------------------- 1/5=1,10=4,14=-1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- MS_boat_ts_OPT_FREQ_6-31Gd -------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.07 -1.20637 0.17831 H -1.09593 -1.2805 1.24969 H -1.27664 -2.12411 -0.33975 C 1.06995 -1.2064 0.17835 H 1.27658 -2.12416 -0.33967 H 1.09586 -1.28048 1.24973 C 1.38976 -0.00003 -0.41407 H 1.56782 0.00006 -1.47564 C -1.38976 0.00002 -0.41407 H -1.56782 0.00015 -1.47564 C 1.06996 1.20632 0.17842 H 1.0962 1.28091 1.24972 H 1.27554 2.12393 -0.3403 C -1.06992 1.20635 0.17845 H -1.09614 1.28089 1.24976 H -1.27548 2.12398 -0.34023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0739 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1399 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.5724 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.4175 calculate D2E/DX2 analytically ! ! R6 R(1,9) 1.3815 calculate D2E/DX2 analytically ! ! R7 R(2,4) 2.4175 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.5724 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.3815 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0764 calculate D2E/DX2 analytically ! ! R13 R(7,9) 2.7795 calculate D2E/DX2 analytically ! ! R14 R(7,11) 1.3815 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0764 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.3815 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R19 R(11,14) 2.1399 calculate D2E/DX2 analytically ! ! R20 R(11,15) 2.4177 calculate D2E/DX2 analytically ! ! R21 R(11,16) 2.5714 calculate D2E/DX2 analytically ! ! R22 R(12,14) 2.4177 calculate D2E/DX2 analytically ! ! R23 R(13,14) 2.5714 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R25 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6765 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 101.4333 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 65.0079 calculate D2E/DX2 analytically ! ! A4 A(2,1,9) 118.8371 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 76.9086 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 111.0993 calculate D2E/DX2 analytically ! ! A7 A(3,1,9) 119.6599 calculate D2E/DX2 analytically ! ! A8 A(4,1,9) 103.384 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 42.3572 calculate D2E/DX2 analytically ! ! A10 A(5,1,9) 115.872 calculate D2E/DX2 analytically ! ! A11 A(6,1,9) 115.0984 calculate D2E/DX2 analytically ! ! A12 A(1,4,7) 103.3838 calculate D2E/DX2 analytically ! ! A13 A(2,4,3) 42.3571 calculate D2E/DX2 analytically ! ! A14 A(2,4,5) 111.0969 calculate D2E/DX2 analytically ! ! A15 A(2,4,6) 65.0083 calculate D2E/DX2 analytically ! ! A16 A(2,4,7) 115.1001 calculate D2E/DX2 analytically ! ! A17 A(3,4,5) 76.9082 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 101.4354 calculate D2E/DX2 analytically ! ! A19 A(3,4,7) 115.8701 calculate D2E/DX2 analytically ! ! A20 A(5,4,6) 114.6765 calculate D2E/DX2 analytically ! ! A21 A(5,4,7) 119.6603 calculate D2E/DX2 analytically ! ! A22 A(6,4,7) 118.8368 calculate D2E/DX2 analytically ! ! A23 A(4,7,8) 117.4699 calculate D2E/DX2 analytically ! ! A24 A(4,7,9) 76.6162 calculate D2E/DX2 analytically ! ! A25 A(4,7,11) 121.6689 calculate D2E/DX2 analytically ! ! A26 A(8,7,9) 99.5217 calculate D2E/DX2 analytically ! ! A27 A(8,7,11) 117.4633 calculate D2E/DX2 analytically ! ! A28 A(9,7,11) 76.6148 calculate D2E/DX2 analytically ! ! A29 A(1,9,7) 76.616 calculate D2E/DX2 analytically ! ! A30 A(1,9,10) 117.4699 calculate D2E/DX2 analytically ! ! A31 A(1,9,14) 121.6689 calculate D2E/DX2 analytically ! ! A32 A(7,9,10) 99.5217 calculate D2E/DX2 analytically ! ! A33 A(7,9,14) 76.615 calculate D2E/DX2 analytically ! ! A34 A(10,9,14) 117.4633 calculate D2E/DX2 analytically ! ! A35 A(7,11,12) 118.8608 calculate D2E/DX2 analytically ! ! A36 A(7,11,13) 119.6458 calculate D2E/DX2 analytically ! ! A37 A(7,11,14) 103.3852 calculate D2E/DX2 analytically ! ! A38 A(7,11,15) 115.1104 calculate D2E/DX2 analytically ! ! A39 A(7,11,16) 115.8652 calculate D2E/DX2 analytically ! ! A40 A(12,11,13) 114.6893 calculate D2E/DX2 analytically ! ! A41 A(12,11,15) 65.0279 calculate D2E/DX2 analytically ! ! A42 A(12,11,16) 101.4581 calculate D2E/DX2 analytically ! ! A43 A(13,11,15) 111.0499 calculate D2E/DX2 analytically ! ! A44 A(13,11,16) 76.8359 calculate D2E/DX2 analytically ! ! A45 A(15,11,16) 42.3684 calculate D2E/DX2 analytically ! ! A46 A(9,14,11) 103.385 calculate D2E/DX2 analytically ! ! A47 A(9,14,12) 115.1121 calculate D2E/DX2 analytically ! ! A48 A(9,14,13) 115.8633 calculate D2E/DX2 analytically ! ! A49 A(9,14,15) 118.8605 calculate D2E/DX2 analytically ! ! A50 A(9,14,16) 119.6462 calculate D2E/DX2 analytically ! ! A51 A(12,14,13) 42.3684 calculate D2E/DX2 analytically ! ! A52 A(12,14,15) 65.0283 calculate D2E/DX2 analytically ! ! A53 A(12,14,16) 111.0476 calculate D2E/DX2 analytically ! ! A54 A(13,14,15) 101.4602 calculate D2E/DX2 analytically ! ! A55 A(13,14,16) 76.8355 calculate D2E/DX2 analytically ! ! A56 A(15,14,16) 114.6894 calculate D2E/DX2 analytically ! ! D1 D(9,1,4,7) -0.0021 calculate D2E/DX2 analytically ! ! D2 D(2,1,9,7) 99.1681 calculate D2E/DX2 analytically ! ! D3 D(2,1,9,10) -166.936 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,14) 34.4051 calculate D2E/DX2 analytically ! ! D5 D(3,1,9,7) -111.2901 calculate D2E/DX2 analytically ! ! D6 D(3,1,9,10) -17.3942 calculate D2E/DX2 analytically ! ! D7 D(3,1,9,14) -176.0531 calculate D2E/DX2 analytically ! ! D8 D(4,1,9,7) 0.001 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,10) 93.8969 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,14) -64.762 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,7) -22.0648 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,10) 71.831 calculate D2E/DX2 analytically ! ! D13 D(5,1,9,14) -86.8279 calculate D2E/DX2 analytically ! ! D14 D(6,1,9,7) 25.1115 calculate D2E/DX2 analytically ! ! D15 D(6,1,9,10) 119.0074 calculate D2E/DX2 analytically ! ! D16 D(6,1,9,14) -39.6515 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,8) -93.8949 calculate D2E/DX2 analytically ! ! D18 D(1,4,7,9) 0.001 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,11) 64.764 calculate D2E/DX2 analytically ! ! D20 D(2,4,7,8) -119.0046 calculate D2E/DX2 analytically ! ! D21 D(2,4,7,9) -25.1087 calculate D2E/DX2 analytically ! ! D22 D(2,4,7,11) 39.6542 calculate D2E/DX2 analytically ! ! D23 D(3,4,7,8) -71.8283 calculate D2E/DX2 analytically ! ! D24 D(3,4,7,9) 22.0676 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,11) 86.8306 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,8) 17.3956 calculate D2E/DX2 analytically ! ! D27 D(5,4,7,9) 111.2916 calculate D2E/DX2 analytically ! ! D28 D(5,4,7,11) 176.0545 calculate D2E/DX2 analytically ! ! D29 D(6,4,7,8) 166.9377 calculate D2E/DX2 analytically ! ! D30 D(6,4,7,9) -99.1664 calculate D2E/DX2 analytically ! ! D31 D(6,4,7,11) -34.4034 calculate D2E/DX2 analytically ! ! D32 D(4,7,9,1) -0.0016 calculate D2E/DX2 analytically ! ! D33 D(4,7,9,10) -116.1613 calculate D2E/DX2 analytically ! ! D34 D(4,7,9,14) 127.6859 calculate D2E/DX2 analytically ! ! D35 D(8,7,9,1) 116.1581 calculate D2E/DX2 analytically ! ! D36 D(8,7,9,10) -0.0016 calculate D2E/DX2 analytically ! ! D37 D(8,7,9,14) -116.1544 calculate D2E/DX2 analytically ! ! D38 D(11,7,9,1) -127.6891 calculate D2E/DX2 analytically ! ! D39 D(11,7,9,10) 116.1512 calculate D2E/DX2 analytically ! ! D40 D(11,7,9,14) -0.0016 calculate D2E/DX2 analytically ! ! D41 D(4,7,11,12) 34.4326 calculate D2E/DX2 analytically ! ! D42 D(4,7,11,13) -175.9755 calculate D2E/DX2 analytically ! ! D43 D(4,7,11,14) -64.7626 calculate D2E/DX2 analytically ! ! D44 D(4,7,11,15) -39.6608 calculate D2E/DX2 analytically ! ! D45 D(4,7,11,16) -86.8513 calculate D2E/DX2 analytically ! ! D46 D(8,7,11,12) -166.9071 calculate D2E/DX2 analytically ! ! D47 D(8,7,11,13) -17.3152 calculate D2E/DX2 analytically ! ! D48 D(8,7,11,14) 93.8976 calculate D2E/DX2 analytically ! ! D49 D(8,7,11,15) 118.9994 calculate D2E/DX2 analytically ! ! D50 D(8,7,11,16) 71.8089 calculate D2E/DX2 analytically ! ! D51 D(9,7,11,12) 99.1963 calculate D2E/DX2 analytically ! ! D52 D(9,7,11,13) -111.2118 calculate D2E/DX2 analytically ! ! D53 D(9,7,11,14) 0.001 calculate D2E/DX2 analytically ! ! D54 D(9,7,11,15) 25.1028 calculate D2E/DX2 analytically ! ! D55 D(9,7,11,16) -22.0876 calculate D2E/DX2 analytically ! ! D56 D(1,9,14,11) 64.7646 calculate D2E/DX2 analytically ! ! D57 D(1,9,14,12) 39.6635 calculate D2E/DX2 analytically ! ! D58 D(1,9,14,13) 86.854 calculate D2E/DX2 analytically ! ! D59 D(1,9,14,15) -34.431 calculate D2E/DX2 analytically ! ! D60 D(1,9,14,16) 175.9768 calculate D2E/DX2 analytically ! ! D61 D(7,9,14,11) 0.001 calculate D2E/DX2 analytically ! ! D62 D(7,9,14,12) -25.1 calculate D2E/DX2 analytically ! ! D63 D(7,9,14,13) 22.0904 calculate D2E/DX2 analytically ! ! D64 D(7,9,14,15) -99.1945 calculate D2E/DX2 analytically ! ! D65 D(7,9,14,16) 111.2133 calculate D2E/DX2 analytically ! ! D66 D(10,9,14,11) -93.8957 calculate D2E/DX2 analytically ! ! D67 D(10,9,14,12) -118.9967 calculate D2E/DX2 analytically ! ! D68 D(10,9,14,13) -71.8062 calculate D2E/DX2 analytically ! ! D69 D(10,9,14,15) 166.9088 calculate D2E/DX2 analytically ! ! D70 D(10,9,14,16) 17.3166 calculate D2E/DX2 analytically ! ! D71 D(7,11,14,9) -0.0021 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.069995 -1.206371 0.178315 2 1 0 -1.095926 -1.280497 1.249692 3 1 0 -1.276640 -2.124111 -0.339747 4 6 0 1.069954 -1.206396 0.178349 5 1 0 1.276585 -2.124163 -0.339671 6 1 0 1.095858 -1.280478 1.249730 7 6 0 1.389758 -0.000033 -0.414075 8 1 0 1.567816 0.000056 -1.475637 9 6 0 -1.389758 0.000021 -0.414075 10 1 0 -1.567816 0.000147 -1.475637 11 6 0 1.069963 1.206321 0.178419 12 1 0 1.096203 1.280910 1.249722 13 1 0 1.275539 2.123928 -0.340304 14 6 0 -1.069922 1.206346 0.178453 15 1 0 -1.096135 1.280892 1.249759 16 1 0 -1.275484 2.123979 -0.340229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074252 0.000000 3 H 1.073936 1.808497 0.000000 4 C 2.139950 2.417500 2.572378 0.000000 5 H 2.572371 2.977693 2.553225 1.073935 0.000000 6 H 2.417508 2.191785 2.977735 1.074252 1.808497 7 C 2.802956 3.253665 3.409826 1.381504 2.128444 8 H 3.339022 4.020293 3.727367 2.106908 2.426426 9 C 1.381505 2.119949 2.128441 2.802961 3.409850 10 H 2.106909 3.047974 2.426418 3.339049 3.727429 11 C 3.224981 3.467415 4.106924 2.412717 3.376868 12 H 3.467981 3.371384 4.444206 2.708361 3.762078 13 H 4.106262 4.443202 4.955750 3.376733 4.248091 14 C 2.412717 2.707881 3.376864 3.224964 4.106926 15 H 2.708349 2.561388 3.762069 3.467919 4.444152 16 H 3.376736 3.761721 4.248091 4.106264 4.955781 6 7 8 9 10 6 H 0.000000 7 C 2.119945 0.000000 8 H 3.047973 1.076392 0.000000 9 C 3.253646 2.779516 3.142317 0.000000 10 H 4.020297 3.142317 3.135632 1.076392 0.000000 11 C 2.707868 1.381524 2.106854 2.802934 3.338958 12 H 2.561388 2.120190 3.048046 3.254058 4.020564 13 H 3.761712 2.128308 2.425951 3.408846 3.726137 14 C 3.467353 2.802939 3.338983 1.381523 2.106853 15 H 3.371269 3.254040 4.020567 2.120186 3.048045 16 H 4.443148 3.408870 3.726198 2.128312 2.425959 11 12 13 14 15 11 C 0.000000 12 H 1.074216 0.000000 13 H 1.073935 1.808597 0.000000 14 C 2.139885 2.417700 2.571430 0.000000 15 H 2.417708 2.192338 2.977221 1.074217 0.000000 16 H 2.571422 2.977181 2.551022 1.073935 1.808597 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069995 1.206371 0.178315 2 1 0 1.095926 1.280497 1.249692 3 1 0 1.276640 2.124111 -0.339747 4 6 0 -1.069954 1.206396 0.178349 5 1 0 -1.276585 2.124163 -0.339671 6 1 0 -1.095858 1.280478 1.249730 7 6 0 -1.389758 0.000033 -0.414075 8 1 0 -1.567816 -0.000056 -1.475637 9 6 0 1.389758 -0.000021 -0.414075 10 1 0 1.567816 -0.000147 -1.475637 11 6 0 -1.069963 -1.206321 0.178419 12 1 0 -1.096203 -1.280910 1.249722 13 1 0 -1.275539 -2.123928 -0.340304 14 6 0 1.069922 -1.206346 0.178453 15 1 0 1.096135 -1.280892 1.249759 16 1 0 1.275484 -2.123979 -0.340229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349094 3.7587295 2.3802615 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8299861638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19757435. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 1 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.540472114 A.U. after 12 cycles Convg = 0.7462D-08 -V/T = 2.0087 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 3.92D-11 1.96D-07 XBig12= 1.55D-01 2.42D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-11 1.96D-07 XBig12= 1.45D-02 4.84D-02. 45 vectors produced by pass 2 Test12= 3.92D-11 1.96D-07 XBig12= 8.78D-05 1.67D-03. 45 vectors produced by pass 3 Test12= 3.92D-11 1.96D-07 XBig12= 1.68D-07 8.34D-05. 12 vectors produced by pass 4 Test12= 3.92D-11 1.96D-07 XBig12= 1.12D-10 1.89D-06. Inverted reduced A of dimension 192 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.17905 -10.17905 -10.17904 -10.17904 -10.16595 Alpha occ. eigenvalues -- -10.16593 -0.80357 -0.75957 -0.69097 -0.63891 Alpha occ. eigenvalues -- -0.56784 -0.52635 -0.48257 -0.45114 -0.43953 Alpha occ. eigenvalues -- -0.39940 -0.38162 -0.37381 -0.35301 -0.34424 Alpha occ. eigenvalues -- -0.33464 -0.23462 -0.20688 Alpha virt. eigenvalues -- 0.00094 0.02223 0.09752 0.11803 0.13197 Alpha virt. eigenvalues -- 0.14517 0.14694 0.17900 0.18951 0.19805 Alpha virt. eigenvalues -- 0.20298 0.23934 0.24203 0.26942 0.33063 Alpha virt. eigenvalues -- 0.36953 0.41457 0.48176 0.50550 0.54230 Alpha virt. eigenvalues -- 0.55703 0.55981 0.57933 0.61241 0.62066 Alpha virt. eigenvalues -- 0.64043 0.64994 0.67850 0.72206 0.74162 Alpha virt. eigenvalues -- 0.78741 0.80552 0.84664 0.86286 0.88310 Alpha virt. eigenvalues -- 0.88548 0.89226 0.90478 0.91760 0.93643 Alpha virt. eigenvalues -- 0.95247 0.96988 0.99366 1.02552 1.13160 Alpha virt. eigenvalues -- 1.15343 1.22142 1.24560 1.29300 1.42458 Alpha virt. eigenvalues -- 1.52155 1.55513 1.56337 1.63386 1.66357 Alpha virt. eigenvalues -- 1.73482 1.77621 1.82363 1.86826 1.91886 Alpha virt. eigenvalues -- 1.97191 2.03264 2.05888 2.07521 2.10069 Alpha virt. eigenvalues -- 2.10205 2.17885 2.19780 2.27042 2.27188 Alpha virt. eigenvalues -- 2.32429 2.33678 2.38863 2.52109 2.53136 Alpha virt. eigenvalues -- 2.59524 2.60997 2.77418 2.82973 2.87280 Alpha virt. eigenvalues -- 2.92558 4.14223 4.27743 4.31846 4.40364 Alpha virt. eigenvalues -- 4.43176 4.54714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096527 0.372692 0.366579 0.108845 -0.008859 -0.014706 2 H 0.372692 0.574941 -0.042051 -0.014706 0.001115 -0.005143 3 H 0.366579 -0.042051 0.567290 -0.008858 -0.002163 0.001115 4 C 0.108845 -0.014706 -0.008858 5.096524 0.366579 0.372692 5 H -0.008859 0.001115 -0.002163 0.366579 0.567289 -0.042051 6 H -0.014706 -0.005143 0.001115 0.372692 -0.042051 0.574943 7 C -0.029068 -0.001682 0.000408 0.575887 -0.025935 -0.035293 8 H 0.000434 -0.000072 0.000077 -0.056209 -0.007512 0.006185 9 C 0.575885 -0.035293 -0.025935 -0.029069 0.000408 -0.001682 10 H -0.056209 0.006185 -0.007512 0.000434 0.000077 -0.000072 11 C -0.025143 0.001412 0.000257 -0.041895 0.005718 -0.009744 12 H 0.001408 -0.000226 -0.000011 -0.009742 -0.000054 0.005329 13 H 0.000257 -0.000011 -0.000002 0.005718 -0.000240 -0.000053 14 C -0.041895 -0.009744 0.005718 -0.025142 0.000257 0.001412 15 H -0.009742 0.005329 -0.000054 0.001408 -0.000011 -0.000227 16 H 0.005718 -0.000053 -0.000240 0.000257 -0.000002 -0.000011 7 8 9 10 11 12 1 C -0.029068 0.000434 0.575885 -0.056209 -0.025143 0.001408 2 H -0.001682 -0.000072 -0.035293 0.006185 0.001412 -0.000226 3 H 0.000408 0.000077 -0.025935 -0.007512 0.000257 -0.000011 4 C 0.575887 -0.056209 -0.029069 0.000434 -0.041895 -0.009742 5 H -0.025935 -0.007512 0.000408 0.000077 0.005718 -0.000054 6 H -0.035293 0.006185 -0.001682 -0.000072 -0.009744 0.005329 7 C 4.718033 0.380603 -0.050083 -0.001402 0.575849 -0.035260 8 H 0.380603 0.619640 -0.001402 -0.000458 -0.056203 0.006182 9 C -0.050083 -0.001402 4.718033 0.380603 -0.029085 -0.001678 10 H -0.001402 -0.000458 0.380603 0.619640 0.000438 -0.000072 11 C 0.575849 -0.056203 -0.029085 0.000438 5.096633 0.372704 12 H -0.035260 0.006182 -0.001678 -0.000072 0.372704 0.574832 13 H -0.025942 -0.007520 0.000408 0.000077 0.366580 -0.042045 14 C -0.029086 0.000438 0.575850 -0.056203 0.108790 -0.014687 15 H -0.001678 -0.000072 -0.035261 0.006183 -0.014687 -0.005142 16 H 0.000408 0.000077 -0.025941 -0.007520 -0.008870 0.001115 13 14 15 16 1 C 0.000257 -0.041895 -0.009742 0.005718 2 H -0.000011 -0.009744 0.005329 -0.000053 3 H -0.000002 0.005718 -0.000054 -0.000240 4 C 0.005718 -0.025142 0.001408 0.000257 5 H -0.000240 0.000257 -0.000011 -0.000002 6 H -0.000053 0.001412 -0.000227 -0.000011 7 C -0.025942 -0.029086 -0.001678 0.000408 8 H -0.007520 0.000438 -0.000072 0.000077 9 C 0.000408 0.575850 -0.035261 -0.025941 10 H 0.000077 -0.056203 0.006183 -0.007520 11 C 0.366580 0.108790 -0.014687 -0.008870 12 H -0.042045 -0.014687 -0.005142 0.001115 13 H 0.567307 -0.008869 0.001115 -0.002171 14 C -0.008869 5.096629 0.372705 0.366580 15 H 0.001115 0.372705 0.574834 -0.042045 16 H -0.002171 0.366580 -0.042045 0.567306 Mulliken atomic charges: 1 1 C -0.342723 2 H 0.147307 3 H 0.145381 4 C -0.342721 5 H 0.145381 6 H 0.147306 7 C -0.015759 8 H 0.115810 9 C -0.015759 10 H 0.115810 11 C -0.342755 12 H 0.147346 13 H 0.145391 14 C -0.342753 15 H 0.147345 16 H 0.145392 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.050035 4 C -0.050034 7 C 0.100052 9 C 0.100052 11 C -0.050018 14 C -0.050016 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.861428 2 H 0.377657 3 H 0.496374 4 C -0.861424 5 H 0.496378 6 H 0.377649 7 C -0.425664 8 H 0.400329 9 C -0.425664 10 H 0.400329 11 C -0.861172 12 H 0.377872 13 H 0.496032 14 C -0.861168 15 H 0.377865 16 H 0.496036 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.012603 2 H 0.000000 3 H 0.000000 4 C 0.012604 5 H 0.000000 6 H 0.000000 7 C -0.025335 8 H 0.000000 9 C -0.025335 10 H 0.000000 11 C 0.012732 12 H 0.000000 13 H 0.000000 14 C 0.012733 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 585.5463 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0007 Z= 0.0568 Tot= 0.0568 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6460 YY= -35.5359 ZZ= -35.4737 XY= 0.0001 XZ= 0.0000 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.7608 YY= 2.3493 ZZ= 2.4115 XY= 0.0001 XZ= 0.0000 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0007 ZZZ= 1.1658 XYY= 0.0000 XXY= 0.0077 XXZ= -2.1699 XZZ= 0.0000 YZZ= -0.0045 YYZ= -1.5942 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -413.3464 YYYY= -311.9527 ZZZZ= -93.7935 XXXY= 0.0005 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0025 ZZZX= 0.0000 ZZZY= -0.0021 XXYY= -115.8657 XXZZ= -75.5256 YYZZ= -68.7284 XXYZ= -0.0046 YYXZ= 0.0000 ZZXY= 0.0002 N-N= 2.288299861638D+02 E-N=-1.000079403128D+03 KE= 2.325246809197D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.738 0.001 133.406 0.000 -0.003 79.725 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 0.002414313 -0.002047692 -0.001155206 2 1 -0.000743293 -0.001041198 0.008940327 3 1 -0.002858945 -0.008241165 -0.003821279 4 6 -0.002414383 -0.002047698 -0.001154982 5 1 0.002858713 -0.008241252 -0.003821183 6 1 0.000743135 -0.001041159 0.008940345 7 6 0.009570473 0.000009306 0.002324051 8 1 0.000998532 -0.000003879 -0.010210898 9 6 -0.009570470 0.000009144 0.002324060 10 1 -0.000998528 -0.000003536 -0.010210902 11 6 -0.002453855 0.002045495 -0.001244661 12 1 0.000741983 0.001031805 0.008957760 13 1 0.002902922 0.008247233 -0.003790437 14 6 0.002453919 0.002045514 -0.001244438 15 1 -0.000741825 0.001031756 0.008957776 16 1 -0.002902691 0.008247325 -0.003790334 ------------------------------------------------------------------- Cartesian Forces: Max 0.010210902 RMS 0.004874643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012447688 RMS 0.002964139 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01563 0.00119 0.00453 0.00491 0.00632 Eigenvalues --- 0.01010 0.01162 0.01266 0.01441 0.01460 Eigenvalues --- 0.01482 0.01621 0.01645 0.01707 0.02328 Eigenvalues --- 0.02362 0.03282 0.04501 0.05584 0.06093 Eigenvalues --- 0.07566 0.07613 0.08223 0.08694 0.08838 Eigenvalues --- 0.09416 0.09541 0.09750 0.28350 0.28822 Eigenvalues --- 0.28956 0.29085 0.29497 0.30025 0.32365 Eigenvalues --- 0.33112 0.37137 0.37914 0.38490 0.38953 Eigenvalues --- 0.40702 0.53894 Eigenvectors required to have negative eigenvalues: R19 R3 R8 R4 R23 1 0.33724 -0.33724 -0.22800 -0.22800 0.22779 R21 D51 D64 D2 D30 1 0.22778 -0.13398 0.13397 0.13390 -0.13389 RFO step: Lambda0=2.890368875D-09 Lambda=-4.53149858D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01754231 RMS(Int)= 0.00008792 Iteration 2 RMS(Cart)= 0.00005371 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00670 0.00000 0.02261 0.02264 2.05268 R2 2.02944 0.00682 0.00000 0.02327 0.02322 2.05266 R3 4.04392 -0.00129 0.00000 0.06120 0.06119 4.10510 R4 4.86108 0.00273 0.00000 0.08609 0.08617 4.94724 R5 4.56843 0.00202 0.00000 0.05403 0.05397 4.62240 R6 2.61067 0.01245 0.00000 0.02275 0.02275 2.63342 R7 4.56841 0.00202 0.00000 0.05404 0.05397 4.62239 R8 4.86109 0.00273 0.00000 0.08609 0.08616 4.94725 R9 2.02944 0.00682 0.00000 0.02327 0.02322 2.05266 R10 2.03004 0.00670 0.00000 0.02261 0.02264 2.05268 R11 2.61066 0.01245 0.00000 0.02275 0.02275 2.63342 R12 2.03409 0.01024 0.00000 0.02637 0.02637 2.06045 R13 5.25252 0.00317 0.00000 0.10553 0.10552 5.35804 R14 2.61070 0.01243 0.00000 0.02268 0.02268 2.63338 R15 2.03409 0.01024 0.00000 0.02637 0.02637 2.06045 R16 2.61070 0.01243 0.00000 0.02268 0.02268 2.63338 R17 2.02997 0.00671 0.00000 0.02267 0.02270 2.05267 R18 2.02944 0.00681 0.00000 0.02326 0.02321 2.05265 R19 4.04380 -0.00130 0.00000 0.06144 0.06143 4.10523 R20 4.56881 0.00203 0.00000 0.05385 0.05379 4.62259 R21 4.85928 0.00273 0.00000 0.08745 0.08752 4.94681 R22 4.56879 0.00203 0.00000 0.05386 0.05379 4.62258 R23 4.85930 0.00273 0.00000 0.08745 0.08752 4.94682 R24 2.02998 0.00671 0.00000 0.02267 0.02270 2.05267 R25 2.02944 0.00681 0.00000 0.02326 0.02321 2.05265 A1 2.00148 -0.00128 0.00000 -0.00590 -0.00592 1.99556 A2 1.77035 0.00003 0.00000 -0.00964 -0.00961 1.76074 A3 1.13460 -0.00138 0.00000 -0.00604 -0.00600 1.12860 A4 2.07410 0.00051 0.00000 -0.00026 -0.00028 2.07382 A5 1.34231 -0.00128 0.00000 0.01386 0.01380 1.35611 A6 1.93905 -0.00012 0.00000 0.00643 0.00637 1.94542 A7 2.08846 0.00083 0.00000 0.00028 0.00025 2.08871 A8 1.80439 -0.00026 0.00000 0.00665 0.00660 1.81099 A9 0.73927 0.00188 0.00000 -0.00473 -0.00471 0.73456 A10 2.02235 0.00063 0.00000 0.00714 0.00712 2.02947 A11 2.00885 0.00050 0.00000 0.00552 0.00546 2.01431 A12 1.80439 -0.00026 0.00000 0.00665 0.00660 1.81099 A13 0.73927 0.00188 0.00000 -0.00473 -0.00471 0.73456 A14 1.93901 -0.00012 0.00000 0.00645 0.00639 1.94539 A15 1.13461 -0.00138 0.00000 -0.00604 -0.00600 1.12861 A16 2.00887 0.00050 0.00000 0.00551 0.00545 2.01433 A17 1.34230 -0.00128 0.00000 0.01386 0.01381 1.35611 A18 1.77038 0.00003 0.00000 -0.00965 -0.00962 1.76076 A19 2.02231 0.00063 0.00000 0.00715 0.00713 2.02945 A20 2.00148 -0.00128 0.00000 -0.00590 -0.00592 1.99556 A21 2.08847 0.00083 0.00000 0.00027 0.00024 2.08871 A22 2.07409 0.00051 0.00000 -0.00026 -0.00027 2.07382 A23 2.05024 -0.00052 0.00000 -0.00512 -0.00513 2.04511 A24 1.33721 0.00026 0.00000 -0.00665 -0.00660 1.33060 A25 2.12352 0.00103 0.00000 0.00483 0.00473 2.12825 A26 1.73698 -0.00030 0.00000 0.00148 0.00142 1.73840 A27 2.05012 -0.00052 0.00000 -0.00502 -0.00503 2.04510 A28 1.33718 0.00025 0.00000 -0.00661 -0.00656 1.33062 A29 1.33720 0.00026 0.00000 -0.00665 -0.00660 1.33060 A30 2.05024 -0.00052 0.00000 -0.00512 -0.00513 2.04511 A31 2.12352 0.00103 0.00000 0.00483 0.00473 2.12825 A32 1.73698 -0.00030 0.00000 0.00148 0.00142 1.73840 A33 1.33718 0.00025 0.00000 -0.00661 -0.00656 1.33062 A34 2.05012 -0.00052 0.00000 -0.00502 -0.00503 2.04509 A35 2.07451 0.00049 0.00000 -0.00060 -0.00061 2.07390 A36 2.08821 0.00086 0.00000 0.00055 0.00052 2.08873 A37 1.80441 -0.00025 0.00000 0.00661 0.00656 1.81097 A38 2.00906 0.00049 0.00000 0.00532 0.00526 2.01432 A39 2.02223 0.00064 0.00000 0.00723 0.00720 2.02943 A40 2.00171 -0.00129 0.00000 -0.00606 -0.00609 1.99562 A41 1.13495 -0.00138 0.00000 -0.00631 -0.00628 1.12867 A42 1.77078 0.00003 0.00000 -0.00999 -0.00996 1.76082 A43 1.93819 -0.00012 0.00000 0.00702 0.00695 1.94513 A44 1.34104 -0.00126 0.00000 0.01474 0.01468 1.35572 A45 0.73947 0.00187 0.00000 -0.00488 -0.00487 0.73460 A46 1.80441 -0.00025 0.00000 0.00661 0.00656 1.81097 A47 2.00908 0.00049 0.00000 0.00532 0.00525 2.01434 A48 2.02220 0.00064 0.00000 0.00724 0.00722 2.02941 A49 2.07451 0.00049 0.00000 -0.00059 -0.00061 2.07390 A50 2.08822 0.00086 0.00000 0.00055 0.00051 2.08873 A51 0.73947 0.00187 0.00000 -0.00488 -0.00487 0.73460 A52 1.13496 -0.00138 0.00000 -0.00632 -0.00628 1.12868 A53 1.93815 -0.00011 0.00000 0.00703 0.00696 1.94511 A54 1.77081 0.00003 0.00000 -0.01000 -0.00997 1.76084 A55 1.34103 -0.00126 0.00000 0.01474 0.01468 1.35571 A56 2.00171 -0.00129 0.00000 -0.00607 -0.00609 1.99562 D1 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 D2 1.73081 0.00006 0.00000 -0.00362 -0.00361 1.72721 D3 -2.91358 -0.00005 0.00000 -0.00424 -0.00423 -2.91781 D4 0.60048 0.00010 0.00000 0.01293 0.01295 0.61344 D5 -1.94238 -0.00020 0.00000 -0.01747 -0.01747 -1.95985 D6 -0.30359 -0.00031 0.00000 -0.01810 -0.01809 -0.32168 D7 -3.07271 -0.00015 0.00000 -0.00092 -0.00091 -3.07362 D8 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D9 1.63881 -0.00011 0.00000 -0.00063 -0.00063 1.63818 D10 -1.13031 0.00004 0.00000 0.01654 0.01655 -1.11376 D11 -0.38510 -0.00103 0.00000 0.00394 0.00395 -0.38115 D12 1.25369 -0.00115 0.00000 0.00332 0.00333 1.25702 D13 -1.51543 -0.00099 0.00000 0.02049 0.02051 -1.49492 D14 0.43828 0.00131 0.00000 0.00122 0.00123 0.43951 D15 2.07707 0.00120 0.00000 0.00060 0.00061 2.07768 D16 -0.69205 0.00135 0.00000 0.01777 0.01779 -0.67426 D17 -1.63878 0.00011 0.00000 0.00062 0.00062 -1.63816 D18 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D19 1.13034 -0.00004 0.00000 -0.01655 -0.01656 1.11378 D20 -2.07702 -0.00120 0.00000 -0.00061 -0.00063 -2.07765 D21 -0.43823 -0.00131 0.00000 -0.00124 -0.00125 -0.43948 D22 0.69210 -0.00135 0.00000 -0.01778 -0.01781 0.67429 D23 -1.25364 0.00115 0.00000 -0.00334 -0.00335 -1.25699 D24 0.38515 0.00103 0.00000 -0.00396 -0.00397 0.38118 D25 1.51548 0.00099 0.00000 -0.02051 -0.02053 1.49495 D26 0.30361 0.00031 0.00000 0.01809 0.01808 0.32169 D27 1.94240 0.00020 0.00000 0.01746 0.01746 1.95986 D28 3.07273 0.00015 0.00000 0.00092 0.00090 3.07363 D29 2.91361 0.00005 0.00000 0.00423 0.00422 2.91783 D30 -1.73078 -0.00006 0.00000 0.00360 0.00359 -1.72719 D31 -0.60045 -0.00010 0.00000 -0.01295 -0.01296 -0.61342 D32 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D33 -2.02740 0.00047 0.00000 0.00602 0.00602 -2.02138 D34 2.22854 0.00093 0.00000 0.01193 0.01193 2.24047 D35 2.02734 -0.00047 0.00000 -0.00601 -0.00600 2.02134 D36 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D37 -2.02728 0.00046 0.00000 0.00591 0.00591 -2.02136 D38 -2.22859 -0.00093 0.00000 -0.01191 -0.01191 -2.24050 D39 2.02722 -0.00046 0.00000 -0.00590 -0.00590 2.02132 D40 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 D41 0.60096 0.00009 0.00000 0.01254 0.01256 0.61352 D42 -3.07135 -0.00018 0.00000 -0.00186 -0.00184 -3.07320 D43 -1.13032 0.00004 0.00000 0.01657 0.01657 -1.11375 D44 -0.69221 0.00136 0.00000 0.01790 0.01792 -0.67429 D45 -1.51584 -0.00099 0.00000 0.02082 0.02084 -1.49500 D46 -2.91308 -0.00006 0.00000 -0.00465 -0.00465 -2.91773 D47 -0.30221 -0.00033 0.00000 -0.01905 -0.01905 -0.32126 D48 1.63882 -0.00011 0.00000 -0.00063 -0.00063 1.63819 D49 2.07693 0.00121 0.00000 0.00071 0.00072 2.07765 D50 1.25330 -0.00114 0.00000 0.00363 0.00364 1.25694 D51 1.73130 0.00005 0.00000 -0.00403 -0.00402 1.72728 D52 -1.94101 -0.00022 0.00000 -0.01843 -0.01842 -1.95944 D53 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D54 0.43813 0.00132 0.00000 0.00133 0.00134 0.43947 D55 -0.38550 -0.00103 0.00000 0.00425 0.00426 -0.38124 D56 1.13036 -0.00004 0.00000 -0.01658 -0.01658 1.11377 D57 0.69226 -0.00136 0.00000 -0.01791 -0.01794 0.67432 D58 1.51589 0.00099 0.00000 -0.02084 -0.02086 1.49503 D59 -0.60093 -0.00009 0.00000 -0.01255 -0.01257 -0.61350 D60 3.07138 0.00018 0.00000 0.00185 0.00184 3.07321 D61 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D62 -0.43808 -0.00132 0.00000 -0.00134 -0.00136 -0.43944 D63 0.38555 0.00103 0.00000 -0.00427 -0.00428 0.38127 D64 -1.73127 -0.00005 0.00000 0.00402 0.00401 -1.72726 D65 1.94104 0.00022 0.00000 0.01842 0.01841 1.95945 D66 -1.63879 0.00011 0.00000 0.00062 0.00062 -1.63817 D67 -2.07688 -0.00121 0.00000 -0.00072 -0.00073 -2.07762 D68 -1.25326 0.00114 0.00000 -0.00364 -0.00365 -1.25691 D69 2.91311 0.00006 0.00000 0.00464 0.00464 2.91774 D70 0.30223 0.00033 0.00000 0.01904 0.01904 0.32127 D71 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.012448 0.000450 NO RMS Force 0.002964 0.000300 NO Maximum Displacement 0.060006 0.001800 NO RMS Displacement 0.017532 0.001200 NO Predicted change in Energy=-2.444252D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.086184 -1.218416 0.177238 2 1 0 -1.105602 -1.298622 1.260332 3 1 0 -1.305978 -2.145550 -0.344291 4 6 0 1.086143 -1.218444 0.177262 5 1 0 1.305918 -2.145597 -0.344242 6 1 0 1.105542 -1.298622 1.260358 7 6 0 1.417677 -0.000020 -0.412223 8 1 0 1.599570 -0.000078 -1.487290 9 6 0 -1.417677 0.000030 -0.412223 10 1 0 -1.599570 0.000001 -1.487290 11 6 0 1.086217 1.218472 0.177120 12 1 0 1.105688 1.298877 1.260194 13 1 0 1.305664 2.145549 -0.344646 14 6 0 -1.086176 1.218499 0.177144 15 1 0 -1.105628 1.298878 1.260220 16 1 0 -1.305603 2.145595 -0.344596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086232 0.000000 3 H 1.086222 1.825446 0.000000 4 C 2.172327 2.446061 2.617974 0.000000 5 H 2.617968 3.017855 2.611896 1.086222 0.000000 6 H 2.446067 2.211144 3.017882 1.086233 1.825446 7 C 2.846274 3.294046 3.467883 1.393544 2.149560 8 H 3.386485 4.068611 3.788365 2.125737 2.448682 9 C 1.393544 2.140404 2.149560 2.846276 3.467896 10 H 2.125738 3.078936 2.448679 3.386502 3.788404 11 C 3.264621 3.509013 4.160662 2.436916 3.411311 12 H 3.509111 3.411276 4.500509 2.740443 3.805089 13 H 4.160476 4.500274 5.023366 3.411308 4.291145 14 C 2.436916 2.740359 3.411310 3.264607 4.160660 15 H 2.740438 2.597500 3.805086 3.509069 4.500473 16 H 3.411309 3.805052 4.291145 4.160474 5.023382 6 7 8 9 10 6 H 0.000000 7 C 2.140402 0.000000 8 H 3.078936 1.090346 0.000000 9 C 3.294034 2.835353 3.203052 0.000000 10 H 4.068614 3.203052 3.199140 1.090346 0.000000 11 C 2.740354 1.393526 2.125713 2.846297 3.386500 12 H 2.597500 2.140432 3.078940 3.294139 4.068681 13 H 3.805049 2.149553 2.448618 3.467622 3.788059 14 C 3.508971 2.846299 3.386517 1.393525 2.125712 15 H 3.411199 3.294126 4.068684 2.140431 3.078940 16 H 4.500237 3.467635 3.788098 2.149554 2.448620 11 12 13 14 15 11 C 0.000000 12 H 1.086228 0.000000 13 H 1.086218 1.825473 0.000000 14 C 2.172392 2.446165 2.617744 0.000000 15 H 2.446171 2.211316 3.017743 1.086228 0.000000 16 H 2.617737 3.017715 2.611267 1.086217 1.825474 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086182 1.218444 0.177355 2 1 0 1.105599 1.298649 1.260448 3 1 0 1.305974 2.145578 -0.344175 4 6 0 -1.086146 1.218467 0.177378 5 1 0 -1.305922 2.145619 -0.344126 6 1 0 -1.105544 1.298645 1.260474 7 6 0 -1.417677 0.000043 -0.412107 8 1 0 -1.599570 0.000100 -1.487174 9 6 0 1.417677 -0.000002 -0.412107 10 1 0 1.599570 0.000027 -1.487174 11 6 0 -1.086214 -1.218449 0.177237 12 1 0 -1.105685 -1.298854 1.260310 13 1 0 -1.305660 -2.145526 -0.344530 14 6 0 1.086178 -1.218472 0.177260 15 1 0 1.105630 -1.298851 1.260336 16 1 0 1.305607 -2.145567 -0.344480 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4511174 3.6425483 2.3135354 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1085513046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.542972540 A.U. after 12 cycles Convg = 0.2510D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000419016 0.000054709 -0.000343683 2 1 -0.000240951 -0.000058669 0.000489332 3 1 -0.000621209 -0.000469450 -0.000177673 4 6 0.000419089 0.000054519 -0.000343893 5 1 0.000621153 -0.000469489 -0.000177726 6 1 0.000241001 -0.000058707 0.000489276 7 6 0.001561215 0.000002298 0.000589611 8 1 -0.000035816 -0.000001108 -0.000520164 9 6 -0.001561214 0.000002143 0.000589611 10 1 0.000035819 -0.000001145 -0.000520165 11 6 0.000415262 -0.000055499 -0.000354740 12 1 0.000237071 0.000057377 0.000490453 13 1 0.000637543 0.000470441 -0.000172821 14 6 -0.000415336 -0.000055313 -0.000354946 15 1 -0.000237123 0.000057416 0.000490399 16 1 -0.000637487 0.000470477 -0.000172872 ------------------------------------------------------------------- Cartesian Forces: Max 0.001561215 RMS 0.000480952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000655242 RMS 0.000173348 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01562 0.00119 0.00458 0.00491 0.00637 Eigenvalues --- 0.01010 0.01162 0.01281 0.01441 0.01460 Eigenvalues --- 0.01482 0.01621 0.01645 0.01704 0.02328 Eigenvalues --- 0.02340 0.03282 0.04500 0.05584 0.06089 Eigenvalues --- 0.07564 0.07612 0.08221 0.08693 0.08837 Eigenvalues --- 0.09416 0.09540 0.09748 0.28350 0.28820 Eigenvalues --- 0.28955 0.29022 0.29444 0.30023 0.32364 Eigenvalues --- 0.33111 0.37136 0.37847 0.38489 0.38951 Eigenvalues --- 0.40699 0.53705 Eigenvectors required to have negative eigenvalues: R19 R3 R8 R4 R23 1 0.33909 -0.33905 -0.22857 -0.22856 0.22844 R21 D51 D64 D2 D30 1 0.22843 -0.13348 0.13347 0.13342 -0.13342 RFO step: Lambda0=1.108784176D-10 Lambda=-1.85579356D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00735979 RMS(Int)= 0.00002739 Iteration 2 RMS(Cart)= 0.00001903 RMS(Int)= 0.00001861 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05268 0.00029 0.00000 0.00142 0.00140 2.05409 R2 2.05266 0.00032 0.00000 0.00158 0.00154 2.05420 R3 4.10510 0.00027 0.00000 0.04543 0.04543 4.15053 R4 4.94724 0.00050 0.00000 0.04989 0.04991 4.99716 R5 4.62240 0.00033 0.00000 0.02968 0.02967 4.65207 R6 2.63342 0.00050 0.00000 0.00022 0.00022 2.63364 R7 4.62239 0.00033 0.00000 0.02969 0.02969 4.65207 R8 4.94725 0.00050 0.00000 0.04987 0.04990 4.99715 R9 2.05266 0.00032 0.00000 0.00158 0.00154 2.05420 R10 2.05268 0.00029 0.00000 0.00141 0.00140 2.05409 R11 2.63342 0.00050 0.00000 0.00022 0.00022 2.63364 R12 2.06045 0.00051 0.00000 0.00173 0.00173 2.06218 R13 5.35804 0.00066 0.00000 0.03201 0.03202 5.39006 R14 2.63338 0.00050 0.00000 0.00024 0.00024 2.63362 R15 2.06045 0.00051 0.00000 0.00173 0.00173 2.06218 R16 2.63338 0.00050 0.00000 0.00024 0.00024 2.63362 R17 2.05267 0.00029 0.00000 0.00142 0.00141 2.05409 R18 2.05265 0.00032 0.00000 0.00159 0.00154 2.05420 R19 4.10523 0.00027 0.00000 0.04534 0.04534 4.15057 R20 4.62259 0.00033 0.00000 0.02952 0.02952 4.65211 R21 4.94681 0.00051 0.00000 0.05026 0.05029 4.99710 R22 4.62258 0.00033 0.00000 0.02954 0.02953 4.65211 R23 4.94682 0.00051 0.00000 0.05025 0.05028 4.99710 R24 2.05267 0.00029 0.00000 0.00142 0.00141 2.05409 R25 2.05265 0.00032 0.00000 0.00159 0.00154 2.05420 A1 1.99556 -0.00005 0.00000 0.00073 0.00072 1.99628 A2 1.76074 -0.00004 0.00000 -0.00778 -0.00778 1.75296 A3 1.12860 -0.00006 0.00000 -0.00362 -0.00362 1.12498 A4 2.07382 0.00001 0.00000 0.00121 0.00119 2.07502 A5 1.35611 0.00002 0.00000 0.00901 0.00899 1.36510 A6 1.94542 0.00002 0.00000 0.00307 0.00306 1.94848 A7 2.08871 0.00002 0.00000 0.00039 0.00040 2.08910 A8 1.81099 0.00003 0.00000 -0.00264 -0.00264 1.80835 A9 0.73456 0.00003 0.00000 -0.00603 -0.00600 0.72856 A10 2.02947 0.00005 0.00000 -0.00408 -0.00407 2.02539 A11 2.01431 0.00004 0.00000 -0.00383 -0.00382 2.01049 A12 1.81099 0.00003 0.00000 -0.00264 -0.00264 1.80835 A13 0.73456 0.00003 0.00000 -0.00603 -0.00600 0.72856 A14 1.94539 0.00002 0.00000 0.00309 0.00309 1.94849 A15 1.12861 -0.00006 0.00000 -0.00362 -0.00362 1.12498 A16 2.01433 0.00004 0.00000 -0.00385 -0.00384 2.01049 A17 1.35611 0.00002 0.00000 0.00902 0.00899 1.36510 A18 1.76076 -0.00004 0.00000 -0.00780 -0.00781 1.75295 A19 2.02945 0.00005 0.00000 -0.00406 -0.00405 2.02540 A20 1.99556 -0.00005 0.00000 0.00073 0.00072 1.99628 A21 2.08871 0.00002 0.00000 0.00039 0.00039 2.08910 A22 2.07382 0.00001 0.00000 0.00121 0.00119 2.07502 A23 2.04511 -0.00003 0.00000 -0.00062 -0.00064 2.04446 A24 1.33060 -0.00003 0.00000 0.00264 0.00264 1.33324 A25 2.12825 0.00004 0.00000 0.00416 0.00417 2.13242 A26 1.73840 0.00000 0.00000 0.00316 0.00317 1.74157 A27 2.04510 -0.00003 0.00000 -0.00061 -0.00063 2.04447 A28 1.33062 -0.00003 0.00000 0.00263 0.00263 1.33325 A29 1.33060 -0.00003 0.00000 0.00264 0.00264 1.33324 A30 2.04511 -0.00003 0.00000 -0.00062 -0.00064 2.04446 A31 2.12825 0.00004 0.00000 0.00416 0.00417 2.13242 A32 1.73840 0.00000 0.00000 0.00316 0.00317 1.74157 A33 1.33062 -0.00003 0.00000 0.00263 0.00262 1.33325 A34 2.04509 -0.00003 0.00000 -0.00061 -0.00063 2.04447 A35 2.07390 0.00001 0.00000 0.00113 0.00112 2.07502 A36 2.08873 0.00002 0.00000 0.00038 0.00039 2.08912 A37 1.81097 0.00003 0.00000 -0.00263 -0.00263 1.80835 A38 2.01432 0.00004 0.00000 -0.00385 -0.00383 2.01049 A39 2.02943 0.00005 0.00000 -0.00405 -0.00404 2.02539 A40 1.99562 -0.00005 0.00000 0.00068 0.00067 1.99629 A41 1.12867 -0.00006 0.00000 -0.00368 -0.00368 1.12499 A42 1.76082 -0.00004 0.00000 -0.00785 -0.00786 1.75296 A43 1.94513 0.00003 0.00000 0.00330 0.00330 1.94844 A44 1.35572 0.00002 0.00000 0.00934 0.00932 1.36504 A45 0.73460 0.00003 0.00000 -0.00607 -0.00604 0.72856 A46 1.81097 0.00003 0.00000 -0.00263 -0.00262 1.80835 A47 2.01434 0.00004 0.00000 -0.00387 -0.00386 2.01048 A48 2.02941 0.00005 0.00000 -0.00403 -0.00402 2.02539 A49 2.07390 0.00001 0.00000 0.00114 0.00112 2.07502 A50 2.08873 0.00002 0.00000 0.00038 0.00038 2.08912 A51 0.73460 0.00003 0.00000 -0.00606 -0.00604 0.72856 A52 1.12868 -0.00006 0.00000 -0.00369 -0.00369 1.12499 A53 1.94511 0.00003 0.00000 0.00333 0.00333 1.94844 A54 1.76084 -0.00004 0.00000 -0.00788 -0.00789 1.75296 A55 1.35571 0.00002 0.00000 0.00935 0.00932 1.36504 A56 1.99562 -0.00005 0.00000 0.00068 0.00067 1.99629 D1 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D2 1.72721 -0.00001 0.00000 -0.00880 -0.00879 1.71841 D3 -2.91781 -0.00002 0.00000 -0.00373 -0.00372 -2.92153 D4 0.61344 0.00007 0.00000 -0.01199 -0.01198 0.60145 D5 -1.95985 -0.00008 0.00000 -0.00391 -0.00392 -1.96377 D6 -0.32168 -0.00008 0.00000 0.00116 0.00115 -0.32053 D7 -3.07362 0.00001 0.00000 -0.00710 -0.00711 -3.08073 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 1.63818 -0.00001 0.00000 0.00505 0.00506 1.64324 D10 -1.11376 0.00008 0.00000 -0.00321 -0.00321 -1.11696 D11 -0.38115 -0.00002 0.00000 0.00525 0.00520 -0.37595 D12 1.25702 -0.00002 0.00000 0.01031 0.01027 1.26729 D13 -1.49492 0.00007 0.00000 0.00206 0.00201 -1.49291 D14 0.43951 0.00004 0.00000 -0.00323 -0.00322 0.43629 D15 2.07768 0.00003 0.00000 0.00183 0.00185 2.07953 D16 -0.67426 0.00012 0.00000 -0.00642 -0.00641 -0.68067 D17 -1.63816 0.00001 0.00000 -0.00508 -0.00509 -1.64324 D18 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 1.11378 -0.00008 0.00000 0.00318 0.00318 1.11696 D20 -2.07765 -0.00003 0.00000 -0.00187 -0.00189 -2.07954 D21 -0.43948 -0.00004 0.00000 0.00320 0.00318 -0.43630 D22 0.67429 -0.00012 0.00000 0.00639 0.00638 0.68067 D23 -1.25699 0.00002 0.00000 -0.01035 -0.01031 -1.26730 D24 0.38118 0.00002 0.00000 -0.00528 -0.00524 0.37595 D25 1.49495 -0.00007 0.00000 -0.00209 -0.00204 1.49291 D26 0.32169 0.00008 0.00000 -0.00117 -0.00117 0.32052 D27 1.95986 0.00008 0.00000 0.00389 0.00390 1.96377 D28 3.07363 -0.00001 0.00000 0.00708 0.00710 3.08073 D29 2.91783 0.00002 0.00000 0.00371 0.00370 2.92153 D30 -1.72719 0.00001 0.00000 0.00877 0.00877 -1.71842 D31 -0.61342 -0.00007 0.00000 0.01197 0.01196 -0.60145 D32 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D33 -2.02138 0.00004 0.00000 0.00108 0.00109 -2.02028 D34 2.24047 0.00007 0.00000 0.00213 0.00215 2.24261 D35 2.02134 -0.00004 0.00000 -0.00104 -0.00105 2.02029 D36 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D37 -2.02136 0.00004 0.00000 0.00107 0.00108 -2.02029 D38 -2.24050 -0.00007 0.00000 -0.00209 -0.00210 -2.24261 D39 2.02132 -0.00004 0.00000 -0.00103 -0.00103 2.02029 D40 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D41 0.61352 0.00007 0.00000 -0.01207 -0.01206 0.60146 D42 -3.07320 0.00000 0.00000 -0.00746 -0.00747 -3.08066 D43 -1.11375 0.00008 0.00000 -0.00321 -0.00321 -1.11696 D44 -0.67429 0.00012 0.00000 -0.00639 -0.00638 -0.68068 D45 -1.49500 0.00007 0.00000 0.00213 0.00208 -1.49292 D46 -2.91773 -0.00002 0.00000 -0.00381 -0.00380 -2.92152 D47 -0.32126 -0.00009 0.00000 0.00080 0.00080 -0.32046 D48 1.63819 -0.00001 0.00000 0.00504 0.00505 1.64324 D49 2.07765 0.00003 0.00000 0.00186 0.00188 2.07953 D50 1.25694 -0.00002 0.00000 0.01038 0.01034 1.26728 D51 1.72728 -0.00002 0.00000 -0.00887 -0.00886 1.71842 D52 -1.95944 -0.00008 0.00000 -0.00426 -0.00427 -1.96370 D53 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 0.43947 0.00004 0.00000 -0.00319 -0.00318 0.43629 D55 -0.38124 -0.00001 0.00000 0.00533 0.00528 -0.37596 D56 1.11377 -0.00008 0.00000 0.00319 0.00319 1.11696 D57 0.67432 -0.00012 0.00000 0.00636 0.00635 0.68067 D58 1.49503 -0.00007 0.00000 -0.00216 -0.00211 1.49292 D59 -0.61350 -0.00007 0.00000 0.01205 0.01204 -0.60146 D60 3.07321 0.00000 0.00000 0.00744 0.00745 3.08066 D61 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -0.43944 -0.00004 0.00000 0.00316 0.00315 -0.43629 D63 0.38127 0.00001 0.00000 -0.00536 -0.00532 0.37596 D64 -1.72726 0.00002 0.00000 0.00885 0.00884 -1.71842 D65 1.95945 0.00008 0.00000 0.00424 0.00425 1.96370 D66 -1.63817 0.00001 0.00000 -0.00507 -0.00508 -1.64325 D67 -2.07762 -0.00003 0.00000 -0.00190 -0.00192 -2.07953 D68 -1.25691 0.00002 0.00000 -0.01042 -0.01038 -1.26729 D69 2.91774 0.00002 0.00000 0.00379 0.00378 2.92152 D70 0.32127 0.00009 0.00000 -0.00081 -0.00081 0.32046 D71 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000655 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.032527 0.001800 NO RMS Displacement 0.007363 0.001200 NO Predicted change in Energy=-9.482313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.098203 -1.219912 0.176791 2 1 0 -1.110672 -1.300182 1.260727 3 1 0 -1.322924 -2.147013 -0.344393 4 6 0 1.098164 -1.219947 0.176788 5 1 0 1.322855 -2.147053 -0.344400 6 1 0 1.110632 -1.300221 1.260724 7 6 0 1.426149 -0.000017 -0.411840 8 1 0 1.611608 -0.000091 -1.487226 9 6 0 -1.426149 0.000027 -0.411840 10 1 0 -1.611608 -0.000043 -1.487226 11 6 0 1.098212 1.219997 0.176627 12 1 0 1.110685 1.300417 1.260553 13 1 0 1.322877 2.147031 -0.344694 14 6 0 -1.098174 1.220031 0.176625 15 1 0 -1.110644 1.300457 1.260550 16 1 0 -1.322808 2.147072 -0.344700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086976 0.000000 3 H 1.087036 1.827179 0.000000 4 C 2.196366 2.461771 2.644380 0.000000 5 H 2.644381 3.035733 2.645779 1.087037 0.000000 6 H 2.461769 2.221303 3.035729 1.086976 1.827179 7 C 2.864784 3.305052 3.488775 1.393660 2.150578 8 H 3.405876 4.080721 3.811406 2.126174 2.449260 9 C 1.393660 2.141857 2.150578 2.864783 3.488772 10 H 2.126174 3.080997 2.449262 3.405873 3.811401 11 C 3.282894 3.522178 4.179727 2.439944 3.414522 12 H 3.522185 3.420167 4.514762 2.743527 3.808667 13 H 4.179699 4.514733 5.043717 3.414525 4.294085 14 C 2.439944 2.743521 3.414522 3.282894 4.179726 15 H 2.743529 2.600639 3.808668 3.522188 4.514766 16 H 3.414525 3.808668 4.294085 4.179697 5.043713 6 7 8 9 10 6 H 0.000000 7 C 2.141858 0.000000 8 H 3.080997 1.091260 0.000000 9 C 3.305053 2.852299 3.222487 0.000000 10 H 4.080720 3.222487 3.223216 1.091260 0.000000 11 C 2.743523 1.393653 2.126169 2.864790 3.405882 12 H 2.600639 2.141855 3.080995 3.305062 4.080730 13 H 3.808670 2.150579 2.449261 3.488736 3.811366 14 C 3.522182 2.864789 3.405879 1.393653 2.126169 15 H 3.420174 3.305063 4.080730 2.141856 3.080996 16 H 4.514736 3.488733 3.811360 2.150578 2.449259 11 12 13 14 15 11 C 0.000000 12 H 1.086976 0.000000 13 H 1.087034 1.827183 0.000000 14 C 2.196386 2.461791 2.644350 0.000000 15 H 2.461790 2.221329 3.035708 1.086976 0.000000 16 H 2.644350 3.035711 2.645684 1.087034 1.827183 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098185 1.219960 0.177034 2 1 0 1.110652 1.300230 1.260970 3 1 0 1.322892 2.147064 -0.344150 4 6 0 -1.098182 1.219963 0.177031 5 1 0 -1.322887 2.147065 -0.344156 6 1 0 -1.110651 1.300236 1.260967 7 6 0 -1.426149 0.000027 -0.411597 8 1 0 -1.611608 0.000099 -1.486983 9 6 0 1.426149 0.000025 -0.411597 10 1 0 1.611608 0.000098 -1.486983 11 6 0 -1.098194 -1.219981 0.176870 12 1 0 -1.110665 -1.300402 1.260796 13 1 0 -1.322845 -2.147019 -0.344451 14 6 0 1.098192 -1.219984 0.176868 15 1 0 1.110664 -1.300409 1.260793 16 1 0 1.322839 -2.147021 -0.344457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4430298 3.5875030 2.2888043 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3751767025 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543084962 A.U. after 11 cycles Convg = 0.4197D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000248486 0.000090568 -0.000022217 2 1 -0.000053455 0.000004163 -0.000060759 3 1 -0.000098058 0.000021427 0.000013614 4 6 0.000248513 0.000090409 -0.000022282 5 1 0.000098051 0.000021402 0.000013675 6 1 0.000053490 0.000004234 -0.000060759 7 6 0.000187302 -0.000000693 0.000053724 8 1 -0.000021063 -0.000000050 0.000084583 9 6 -0.000187301 -0.000000744 0.000053722 10 1 0.000021063 -0.000000077 0.000084583 11 6 0.000248920 -0.000090614 -0.000020772 12 1 0.000052530 -0.000004121 -0.000061508 13 1 0.000100914 -0.000020643 0.000013338 14 6 -0.000248949 -0.000090451 -0.000020834 15 1 -0.000052566 -0.000004192 -0.000061507 16 1 -0.000100907 -0.000020617 0.000013399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248949 RMS 0.000095911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127069 RMS 0.000037861 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.01562 0.00119 0.00379 0.00491 0.00631 Eigenvalues --- 0.01010 0.01162 0.01256 0.01441 0.01460 Eigenvalues --- 0.01482 0.01621 0.01645 0.01657 0.02295 Eigenvalues --- 0.02328 0.03282 0.04501 0.05584 0.06088 Eigenvalues --- 0.07564 0.07612 0.08221 0.08692 0.08837 Eigenvalues --- 0.09416 0.09540 0.09747 0.28348 0.28818 Eigenvalues --- 0.28952 0.29020 0.29434 0.30021 0.32362 Eigenvalues --- 0.33108 0.37135 0.37842 0.38489 0.38949 Eigenvalues --- 0.40696 0.53663 Eigenvectors required to have negative eigenvalues: R19 R3 R8 R23 R4 1 0.33923 -0.33907 -0.22896 0.22895 -0.22895 R21 D51 D64 D2 D30 1 0.22895 -0.13355 0.13355 0.13349 -0.13348 RFO step: Lambda0=2.278219020D-11 Lambda=-1.52493856D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00245256 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05409 -0.00007 0.00000 -0.00022 -0.00022 2.05386 R2 2.05420 -0.00004 0.00000 -0.00010 -0.00011 2.05410 R3 4.15053 0.00012 0.00000 0.01850 0.01850 4.16903 R4 4.99716 0.00009 0.00000 0.01747 0.01748 5.01463 R5 4.65207 0.00006 0.00000 0.01188 0.01188 4.66395 R6 2.63364 -0.00013 0.00000 -0.00078 -0.00078 2.63286 R7 4.65207 0.00006 0.00000 0.01187 0.01188 4.66395 R8 4.99715 0.00009 0.00000 0.01748 0.01748 5.01463 R9 2.05420 -0.00004 0.00000 -0.00010 -0.00011 2.05410 R10 2.05409 -0.00007 0.00000 -0.00022 -0.00022 2.05386 R11 2.63364 -0.00013 0.00000 -0.00078 -0.00078 2.63286 R12 2.06218 -0.00009 0.00000 -0.00021 -0.00021 2.06198 R13 5.39006 0.00013 0.00000 0.00835 0.00835 5.39841 R14 2.63362 -0.00013 0.00000 -0.00076 -0.00076 2.63286 R15 2.06218 -0.00009 0.00000 -0.00021 -0.00021 2.06198 R16 2.63362 -0.00013 0.00000 -0.00076 -0.00076 2.63286 R17 2.05409 -0.00007 0.00000 -0.00022 -0.00022 2.05386 R18 2.05420 -0.00004 0.00000 -0.00009 -0.00010 2.05410 R19 4.15057 0.00012 0.00000 0.01846 0.01846 4.16903 R20 4.65211 0.00005 0.00000 0.01184 0.01185 4.66395 R21 4.99710 0.00009 0.00000 0.01753 0.01753 5.01463 R22 4.65211 0.00005 0.00000 0.01184 0.01184 4.66395 R23 4.99710 0.00009 0.00000 0.01753 0.01753 5.01463 R24 2.05409 -0.00007 0.00000 -0.00022 -0.00022 2.05386 R25 2.05420 -0.00004 0.00000 -0.00009 -0.00010 2.05409 A1 1.99628 0.00001 0.00000 0.00080 0.00079 1.99707 A2 1.75296 -0.00001 0.00000 -0.00287 -0.00287 1.75008 A3 1.12498 0.00001 0.00000 -0.00123 -0.00123 1.12375 A4 2.07502 0.00000 0.00000 0.00084 0.00084 2.07585 A5 1.36510 0.00002 0.00000 0.00195 0.00194 1.36704 A6 1.94848 0.00000 0.00000 0.00004 0.00004 1.94853 A7 2.08910 -0.00001 0.00000 0.00048 0.00048 2.08958 A8 1.80835 0.00001 0.00000 -0.00191 -0.00191 1.80644 A9 0.72856 -0.00003 0.00000 -0.00229 -0.00229 0.72627 A10 2.02539 0.00000 0.00000 -0.00255 -0.00255 2.02284 A11 2.01049 0.00000 0.00000 -0.00227 -0.00227 2.00822 A12 1.80835 0.00001 0.00000 -0.00191 -0.00191 1.80644 A13 0.72856 -0.00003 0.00000 -0.00229 -0.00229 0.72627 A14 1.94849 0.00000 0.00000 0.00003 0.00003 1.94852 A15 1.12498 0.00001 0.00000 -0.00123 -0.00123 1.12376 A16 2.01049 0.00000 0.00000 -0.00226 -0.00226 2.00823 A17 1.36510 0.00002 0.00000 0.00194 0.00194 1.36704 A18 1.75295 -0.00001 0.00000 -0.00286 -0.00286 1.75009 A19 2.02540 0.00000 0.00000 -0.00256 -0.00256 2.02284 A20 1.99628 0.00001 0.00000 0.00080 0.00079 1.99707 A21 2.08910 -0.00001 0.00000 0.00048 0.00048 2.08958 A22 2.07502 0.00000 0.00000 0.00084 0.00084 2.07585 A23 2.04446 0.00001 0.00000 0.00009 0.00009 2.04455 A24 1.33324 -0.00001 0.00000 0.00191 0.00191 1.33515 A25 2.13242 -0.00002 0.00000 0.00156 0.00156 2.13398 A26 1.74157 0.00001 0.00000 0.00093 0.00093 1.74250 A27 2.04447 0.00001 0.00000 0.00009 0.00009 2.04455 A28 1.33325 -0.00001 0.00000 0.00190 0.00190 1.33515 A29 1.33324 -0.00001 0.00000 0.00191 0.00191 1.33515 A30 2.04446 0.00001 0.00000 0.00009 0.00009 2.04455 A31 2.13242 -0.00002 0.00000 0.00156 0.00156 2.13398 A32 1.74157 0.00001 0.00000 0.00093 0.00093 1.74250 A33 1.33325 -0.00001 0.00000 0.00191 0.00191 1.33515 A34 2.04447 0.00001 0.00000 0.00009 0.00009 2.04455 A35 2.07502 0.00000 0.00000 0.00083 0.00083 2.07585 A36 2.08912 -0.00001 0.00000 0.00047 0.00047 2.08958 A37 1.80835 0.00001 0.00000 -0.00190 -0.00190 1.80644 A38 2.01049 0.00000 0.00000 -0.00227 -0.00226 2.00822 A39 2.02539 0.00000 0.00000 -0.00254 -0.00254 2.02285 A40 1.99629 0.00001 0.00000 0.00079 0.00079 1.99707 A41 1.12499 0.00001 0.00000 -0.00123 -0.00123 1.12376 A42 1.75296 -0.00001 0.00000 -0.00288 -0.00288 1.75008 A43 1.94844 0.00000 0.00000 0.00009 0.00009 1.94853 A44 1.36504 0.00002 0.00000 0.00201 0.00200 1.36704 A45 0.72856 -0.00003 0.00000 -0.00230 -0.00229 0.72627 A46 1.80835 0.00001 0.00000 -0.00191 -0.00191 1.80644 A47 2.01048 0.00000 0.00000 -0.00226 -0.00226 2.00823 A48 2.02539 0.00000 0.00000 -0.00255 -0.00255 2.02284 A49 2.07502 0.00000 0.00000 0.00083 0.00083 2.07585 A50 2.08912 -0.00001 0.00000 0.00047 0.00047 2.08959 A51 0.72856 -0.00003 0.00000 -0.00230 -0.00229 0.72627 A52 1.12499 0.00001 0.00000 -0.00123 -0.00123 1.12376 A53 1.94844 0.00000 0.00000 0.00008 0.00008 1.94852 A54 1.75296 -0.00001 0.00000 -0.00287 -0.00287 1.75009 A55 1.36504 0.00002 0.00000 0.00201 0.00200 1.36704 A56 1.99629 0.00001 0.00000 0.00079 0.00079 1.99707 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 1.71841 -0.00001 0.00000 -0.00385 -0.00385 1.71456 D3 -2.92153 -0.00001 0.00000 -0.00186 -0.00186 -2.92339 D4 0.60145 0.00001 0.00000 -0.00703 -0.00703 0.59442 D5 -1.96377 -0.00001 0.00000 0.00069 0.00069 -1.96308 D6 -0.32053 -0.00001 0.00000 0.00268 0.00268 -0.31785 D7 -3.08073 0.00001 0.00000 -0.00248 -0.00249 -3.08322 D8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D9 1.64324 0.00000 0.00000 0.00200 0.00200 1.64524 D10 -1.11696 0.00002 0.00000 -0.00317 -0.00317 -1.12013 D11 -0.37595 0.00001 0.00000 0.00190 0.00189 -0.37406 D12 1.26729 0.00002 0.00000 0.00389 0.00388 1.27117 D13 -1.49291 0.00003 0.00000 -0.00128 -0.00129 -1.49420 D14 0.43629 -0.00002 0.00000 -0.00168 -0.00168 0.43462 D15 2.07953 -0.00002 0.00000 0.00031 0.00032 2.07985 D16 -0.68067 0.00000 0.00000 -0.00485 -0.00485 -0.68552 D17 -1.64324 0.00000 0.00000 -0.00199 -0.00199 -1.64523 D18 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D19 1.11696 -0.00002 0.00000 0.00318 0.00318 1.12014 D20 -2.07954 0.00002 0.00000 -0.00030 -0.00030 -2.07984 D21 -0.43630 0.00002 0.00000 0.00169 0.00169 -0.43461 D22 0.68067 0.00000 0.00000 0.00486 0.00486 0.68553 D23 -1.26730 -0.00002 0.00000 -0.00387 -0.00387 -1.27116 D24 0.37595 -0.00001 0.00000 -0.00188 -0.00187 0.37407 D25 1.49291 -0.00003 0.00000 0.00129 0.00130 1.49421 D26 0.32052 0.00001 0.00000 -0.00267 -0.00267 0.31785 D27 1.96377 0.00001 0.00000 -0.00068 -0.00068 1.96309 D28 3.08073 -0.00001 0.00000 0.00249 0.00249 3.08322 D29 2.92153 0.00001 0.00000 0.00187 0.00187 2.92339 D30 -1.71842 0.00001 0.00000 0.00386 0.00386 -1.71456 D31 -0.60145 -0.00001 0.00000 0.00703 0.00703 -0.59442 D32 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D33 -2.02028 0.00000 0.00000 -0.00008 -0.00007 -2.02036 D34 2.24261 -0.00001 0.00000 -0.00014 -0.00014 2.24248 D35 2.02029 0.00000 0.00000 0.00006 0.00006 2.02034 D36 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D37 -2.02029 0.00000 0.00000 -0.00007 -0.00007 -2.02036 D38 -2.24261 0.00001 0.00000 0.00012 0.00012 -2.24249 D39 2.02029 0.00000 0.00000 0.00006 0.00005 2.02035 D40 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D41 0.60146 0.00001 0.00000 -0.00703 -0.00703 0.59443 D42 -3.08066 0.00001 0.00000 -0.00255 -0.00255 -3.08322 D43 -1.11696 0.00002 0.00000 -0.00317 -0.00317 -1.12013 D44 -0.68068 0.00000 0.00000 -0.00485 -0.00485 -0.68552 D45 -1.49292 0.00003 0.00000 -0.00127 -0.00128 -1.49420 D46 -2.92152 -0.00001 0.00000 -0.00186 -0.00186 -2.92339 D47 -0.32046 -0.00001 0.00000 0.00261 0.00261 -0.31785 D48 1.64324 0.00000 0.00000 0.00199 0.00200 1.64524 D49 2.07953 -0.00002 0.00000 0.00032 0.00032 2.07985 D50 1.26728 0.00002 0.00000 0.00389 0.00389 1.27117 D51 1.71842 -0.00001 0.00000 -0.00385 -0.00385 1.71456 D52 -1.96370 -0.00001 0.00000 0.00063 0.00062 -1.96308 D53 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D54 0.43629 -0.00002 0.00000 -0.00167 -0.00167 0.43462 D55 -0.37596 0.00001 0.00000 0.00191 0.00190 -0.37406 D56 1.11696 -0.00002 0.00000 0.00318 0.00318 1.12014 D57 0.68067 0.00000 0.00000 0.00486 0.00486 0.68553 D58 1.49292 -0.00003 0.00000 0.00128 0.00129 1.49421 D59 -0.60146 -0.00001 0.00000 0.00704 0.00704 -0.59442 D60 3.08066 -0.00001 0.00000 0.00256 0.00256 3.08322 D61 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -0.43629 0.00002 0.00000 0.00169 0.00168 -0.43461 D63 0.37596 -0.00001 0.00000 -0.00189 -0.00188 0.37407 D64 -1.71842 0.00001 0.00000 0.00386 0.00386 -1.71456 D65 1.96370 0.00001 0.00000 -0.00062 -0.00062 1.96308 D66 -1.64325 0.00000 0.00000 -0.00198 -0.00199 -1.64523 D67 -2.07953 0.00002 0.00000 -0.00030 -0.00031 -2.07984 D68 -1.26729 -0.00002 0.00000 -0.00388 -0.00387 -1.27116 D69 2.92152 0.00001 0.00000 0.00187 0.00187 2.92339 D70 0.32046 0.00001 0.00000 -0.00261 -0.00261 0.31785 D71 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.010034 0.001800 NO RMS Displacement 0.002453 0.001200 NO Predicted change in Energy=-7.649917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103098 -1.220078 0.176810 2 1 0 -1.112828 -1.300130 1.260671 3 1 0 -1.328185 -2.147030 -0.344365 4 6 0 1.103058 -1.220111 0.176817 5 1 0 1.328119 -2.147075 -0.344348 6 1 0 1.112782 -1.300154 1.260680 7 6 0 1.428359 -0.000020 -0.411995 8 1 0 1.614800 -0.000100 -1.487099 9 6 0 -1.428359 0.000028 -0.411995 10 1 0 -1.614800 -0.000040 -1.487099 11 6 0 1.103097 1.220167 0.176642 12 1 0 1.112829 1.300367 1.260494 13 1 0 1.328183 2.147048 -0.344658 14 6 0 -1.103058 1.220200 0.176650 15 1 0 -1.112783 1.300390 1.260502 16 1 0 -1.328117 2.147092 -0.344641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086857 0.000000 3 H 1.086981 1.827501 0.000000 4 C 2.206156 2.468055 2.653630 0.000000 5 H 2.653628 3.041649 2.656305 1.086981 0.000000 6 H 2.468057 2.225609 3.041658 1.086857 1.827501 7 C 2.871151 3.308433 3.494676 1.393249 2.150458 8 H 3.412317 4.084149 3.817894 2.125776 2.448993 9 C 1.393249 2.141910 2.150457 2.871152 3.494681 10 H 2.125776 3.080982 2.448991 3.412322 3.817907 11 C 3.289694 3.526661 4.185761 2.440278 3.414730 12 H 3.526662 3.422884 4.518702 2.743585 3.808769 13 H 4.185760 4.518700 5.049297 3.414729 4.294122 14 C 2.440278 2.743585 3.414729 3.289691 4.185762 15 H 2.743583 2.600520 3.808767 3.526649 4.518691 16 H 3.414730 3.808768 4.294122 4.185761 5.049303 6 7 8 9 10 6 H 0.000000 7 C 2.141910 0.000000 8 H 3.080982 1.091151 0.000000 9 C 3.308429 2.856718 3.227486 0.000000 10 H 4.084150 3.227486 3.229599 1.091151 0.000000 11 C 2.743582 1.393249 2.125776 2.871150 3.412316 12 H 2.600520 2.141910 3.080982 3.308434 4.084150 13 H 3.808767 2.150457 2.448992 3.494675 3.817893 14 C 3.526648 2.871151 3.412322 1.393249 2.125776 15 H 3.422860 3.308431 4.084152 2.141910 3.080982 16 H 4.518689 3.494680 3.817906 2.150458 2.448994 11 12 13 14 15 11 C 0.000000 12 H 1.086858 0.000000 13 H 1.086980 1.827500 0.000000 14 C 2.206155 2.468056 2.653628 0.000000 15 H 2.468058 2.225612 3.041658 1.086858 0.000000 16 H 2.653626 3.041648 2.656301 1.086980 1.827500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103081 1.220125 0.177077 2 1 0 1.112810 1.300177 1.260938 3 1 0 1.328156 2.147081 -0.344098 4 6 0 -1.103075 1.220128 0.177084 5 1 0 -1.328149 2.147089 -0.344081 6 1 0 -1.112799 1.300171 1.260947 7 6 0 -1.428359 0.000032 -0.411728 8 1 0 -1.614800 0.000110 -1.486832 9 6 0 1.428359 0.000024 -0.411728 10 1 0 1.614800 0.000094 -1.486832 11 6 0 -1.103080 -1.220150 0.176910 12 1 0 -1.112812 -1.300350 1.260761 13 1 0 -1.328154 -2.147034 -0.344391 14 6 0 1.103075 -1.220152 0.176917 15 1 0 1.112801 -1.300343 1.260769 16 1 0 1.328147 -2.147042 -0.344374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421999 3.5680887 2.2807086 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1566653042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543093038 A.U. after 8 cycles Convg = 0.9635D-08 -V/T = 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010679 0.000008269 0.000009518 2 1 -0.000006366 0.000001232 -0.000008387 3 1 -0.000008553 0.000002189 -0.000000233 4 6 0.000010660 0.000008328 0.000009491 5 1 0.000008561 0.000002215 -0.000000289 6 1 0.000006352 0.000001159 -0.000008386 7 6 0.000015720 -0.000000081 -0.000018265 8 1 -0.000002305 0.000000025 0.000016469 9 6 -0.000015721 -0.000000082 -0.000018264 10 1 0.000002305 0.000000027 0.000016469 11 6 0.000010429 -0.000008424 0.000010034 12 1 0.000006292 -0.000001252 -0.000008558 13 1 0.000008743 -0.000001957 -0.000000495 14 6 -0.000010410 -0.000008486 0.000010006 15 1 -0.000006278 -0.000001179 -0.000008558 16 1 -0.000008751 -0.000001983 -0.000000551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018265 RMS 0.000008651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016621 RMS 0.000003590 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01562 0.00119 0.00364 0.00491 0.00630 Eigenvalues --- 0.01010 0.01162 0.01254 0.01441 0.01460 Eigenvalues --- 0.01482 0.01621 0.01645 0.01654 0.02302 Eigenvalues --- 0.02328 0.03282 0.04501 0.05584 0.06088 Eigenvalues --- 0.07564 0.07612 0.08220 0.08692 0.08837 Eigenvalues --- 0.09416 0.09541 0.09745 0.28347 0.28817 Eigenvalues --- 0.28951 0.29012 0.29419 0.30020 0.32361 Eigenvalues --- 0.33106 0.37134 0.37830 0.38489 0.38949 Eigenvalues --- 0.40696 0.53634 Eigenvectors required to have negative eigenvalues: R19 R3 R8 R4 R23 1 -0.33914 0.33901 0.22911 0.22910 -0.22907 R21 D51 D64 D2 D30 1 -0.22907 0.13364 -0.13364 -0.13358 0.13357 RFO step: Lambda0=1.734879601D-13 Lambda=-6.92681608D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017002 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R2 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R3 4.16903 0.00001 0.00000 0.00118 0.00118 4.17021 R4 5.01463 0.00001 0.00000 0.00117 0.00117 5.01580 R5 4.66395 0.00000 0.00000 0.00084 0.00084 4.66479 R6 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R7 4.66395 0.00000 0.00000 0.00084 0.00084 4.66479 R8 5.01463 0.00001 0.00000 0.00117 0.00117 5.01580 R9 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R10 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R11 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R12 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06193 R13 5.39841 0.00001 0.00000 0.00054 0.00054 5.39895 R14 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R15 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06193 R16 2.63286 -0.00001 0.00000 -0.00004 -0.00004 2.63281 R17 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R18 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R19 4.16903 0.00001 0.00000 0.00118 0.00118 4.17021 R20 4.66395 0.00000 0.00000 0.00083 0.00083 4.66479 R21 5.01463 0.00001 0.00000 0.00118 0.00118 5.01580 R22 4.66395 0.00000 0.00000 0.00084 0.00084 4.66479 R23 5.01463 0.00001 0.00000 0.00117 0.00117 5.01580 R24 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R25 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.99707 0.00000 0.00000 0.00005 0.00005 1.99712 A2 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A3 1.12375 0.00000 0.00000 -0.00002 -0.00002 1.12374 A4 2.07585 0.00000 0.00000 0.00003 0.00003 2.07589 A5 1.36704 0.00000 0.00000 0.00016 0.00016 1.36720 A6 1.94853 0.00000 0.00000 0.00003 0.00003 1.94856 A7 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A8 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A9 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A10 2.02284 0.00000 0.00000 -0.00017 -0.00017 2.02267 A11 2.00822 0.00000 0.00000 -0.00014 -0.00014 2.00808 A12 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A13 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A14 1.94852 0.00000 0.00000 0.00004 0.00004 1.94856 A15 1.12376 0.00000 0.00000 -0.00002 -0.00002 1.12374 A16 2.00823 0.00000 0.00000 -0.00016 -0.00016 2.00807 A17 1.36704 0.00000 0.00000 0.00016 0.00016 1.36721 A18 1.75009 0.00000 0.00000 -0.00014 -0.00014 1.74995 A19 2.02284 0.00000 0.00000 -0.00016 -0.00016 2.02267 A20 1.99707 0.00000 0.00000 0.00005 0.00005 1.99712 A21 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A22 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A23 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A24 1.33515 0.00000 0.00000 0.00012 0.00012 1.33527 A25 2.13398 -0.00001 0.00000 0.00004 0.00004 2.13402 A26 1.74250 0.00000 0.00000 0.00006 0.00006 1.74256 A27 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A28 1.33515 0.00000 0.00000 0.00012 0.00012 1.33527 A29 1.33515 0.00000 0.00000 0.00012 0.00012 1.33527 A30 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A31 2.13398 -0.00001 0.00000 0.00004 0.00004 2.13402 A32 1.74250 0.00000 0.00000 0.00006 0.00006 1.74256 A33 1.33515 0.00000 0.00000 0.00012 0.00012 1.33527 A34 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A35 2.07585 0.00000 0.00000 0.00003 0.00003 2.07589 A36 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A37 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A38 2.00822 0.00000 0.00000 -0.00014 -0.00014 2.00808 A39 2.02285 0.00000 0.00000 -0.00018 -0.00018 2.02267 A40 1.99707 0.00000 0.00000 0.00005 0.00005 1.99712 A41 1.12376 0.00000 0.00000 -0.00002 -0.00002 1.12374 A42 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A43 1.94853 0.00000 0.00000 0.00003 0.00003 1.94856 A44 1.36704 0.00000 0.00000 0.00016 0.00016 1.36721 A45 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A46 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A47 2.00823 0.00000 0.00000 -0.00016 -0.00016 2.00807 A48 2.02284 0.00000 0.00000 -0.00016 -0.00016 2.02267 A49 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A50 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A51 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A52 1.12376 0.00000 0.00000 -0.00002 -0.00002 1.12374 A53 1.94852 0.00000 0.00000 0.00004 0.00004 1.94856 A54 1.75009 0.00000 0.00000 -0.00014 -0.00014 1.74995 A55 1.36704 0.00000 0.00000 0.00017 0.00017 1.36721 A56 1.99707 0.00000 0.00000 0.00005 0.00005 1.99712 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D2 1.71456 0.00000 0.00000 -0.00020 -0.00020 1.71436 D3 -2.92339 0.00000 0.00000 -0.00008 -0.00008 -2.92347 D4 0.59442 0.00000 0.00000 -0.00043 -0.00043 0.59399 D5 -1.96308 0.00000 0.00000 0.00001 0.00001 -1.96307 D6 -0.31785 0.00000 0.00000 0.00013 0.00013 -0.31772 D7 -3.08322 0.00000 0.00000 -0.00023 -0.00023 -3.08344 D8 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 1.64524 0.00000 0.00000 0.00011 0.00011 1.64535 D10 -1.12013 0.00000 0.00000 -0.00024 -0.00024 -1.12037 D11 -0.37406 0.00000 0.00000 0.00012 0.00012 -0.37395 D12 1.27117 0.00000 0.00000 0.00023 0.00023 1.27141 D13 -1.49420 0.00000 0.00000 -0.00012 -0.00012 -1.49432 D14 0.43462 0.00000 0.00000 -0.00013 -0.00013 0.43449 D15 2.07985 0.00000 0.00000 -0.00001 -0.00001 2.07984 D16 -0.68552 0.00000 0.00000 -0.00036 -0.00036 -0.68588 D17 -1.64523 0.00000 0.00000 -0.00012 -0.00012 -1.64535 D18 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D19 1.12014 0.00000 0.00000 0.00023 0.00023 1.12037 D20 -2.07984 0.00000 0.00000 -0.00001 -0.00001 -2.07985 D21 -0.43461 0.00000 0.00000 0.00011 0.00011 -0.43450 D22 0.68553 0.00000 0.00000 0.00035 0.00035 0.68588 D23 -1.27116 0.00000 0.00000 -0.00025 -0.00025 -1.27141 D24 0.37407 0.00000 0.00000 -0.00013 -0.00013 0.37394 D25 1.49421 0.00000 0.00000 0.00010 0.00010 1.49431 D26 0.31785 0.00000 0.00000 -0.00013 -0.00013 0.31772 D27 1.96309 0.00000 0.00000 -0.00002 -0.00002 1.96307 D28 3.08322 0.00000 0.00000 0.00022 0.00022 3.08344 D29 2.92339 0.00000 0.00000 0.00007 0.00007 2.92347 D30 -1.71456 0.00000 0.00000 0.00019 0.00019 -1.71437 D31 -0.59442 0.00000 0.00000 0.00042 0.00042 -0.59400 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D33 -2.02036 0.00000 0.00000 -0.00003 -0.00003 -2.02038 D34 2.24248 0.00000 0.00000 -0.00007 -0.00007 2.24241 D35 2.02034 0.00000 0.00000 0.00005 0.00005 2.02039 D36 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D37 -2.02036 0.00000 0.00000 -0.00003 -0.00003 -2.02038 D38 -2.24249 0.00000 0.00000 0.00009 0.00009 -2.24240 D39 2.02035 0.00000 0.00000 0.00005 0.00005 2.02039 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D41 0.59443 0.00000 0.00000 -0.00043 -0.00043 0.59399 D42 -3.08322 0.00000 0.00000 -0.00023 -0.00023 -3.08344 D43 -1.12013 0.00000 0.00000 -0.00024 -0.00024 -1.12037 D44 -0.68552 0.00000 0.00000 -0.00036 -0.00036 -0.68588 D45 -1.49420 0.00000 0.00000 -0.00012 -0.00012 -1.49432 D46 -2.92339 0.00000 0.00000 -0.00008 -0.00008 -2.92347 D47 -0.31785 0.00000 0.00000 0.00013 0.00013 -0.31772 D48 1.64524 0.00000 0.00000 0.00011 0.00011 1.64535 D49 2.07985 0.00000 0.00000 -0.00001 -0.00001 2.07984 D50 1.27117 0.00000 0.00000 0.00023 0.00023 1.27141 D51 1.71456 0.00000 0.00000 -0.00020 -0.00020 1.71436 D52 -1.96308 0.00000 0.00000 0.00001 0.00001 -1.96307 D53 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D54 0.43462 0.00000 0.00000 -0.00013 -0.00013 0.43449 D55 -0.37406 0.00000 0.00000 0.00012 0.00012 -0.37395 D56 1.12014 0.00000 0.00000 0.00023 0.00023 1.12037 D57 0.68553 0.00000 0.00000 0.00035 0.00035 0.68588 D58 1.49421 0.00000 0.00000 0.00010 0.00010 1.49431 D59 -0.59442 0.00000 0.00000 0.00043 0.00043 -0.59400 D60 3.08322 0.00000 0.00000 0.00022 0.00022 3.08344 D61 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D62 -0.43461 0.00000 0.00000 0.00011 0.00011 -0.43450 D63 0.37407 0.00000 0.00000 -0.00013 -0.00013 0.37394 D64 -1.71456 0.00000 0.00000 0.00019 0.00019 -1.71437 D65 1.96308 0.00000 0.00000 -0.00002 -0.00002 1.96307 D66 -1.64523 0.00000 0.00000 -0.00012 -0.00012 -1.64535 D67 -2.07984 0.00000 0.00000 -0.00001 -0.00001 -2.07985 D68 -1.27116 0.00000 0.00000 -0.00025 -0.00025 -1.27141 D69 2.92339 0.00000 0.00000 0.00007 0.00007 2.92346 D70 0.31785 0.00000 0.00000 -0.00013 -0.00013 0.31772 D71 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000707 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-3.463401D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2062 -DE/DX = 0.0 ! ! R4 R(1,5) 2.6536 -DE/DX = 0.0 ! ! R5 R(1,6) 2.4681 -DE/DX = 0.0 ! ! R6 R(1,9) 1.3932 -DE/DX = 0.0 ! ! R7 R(2,4) 2.4681 -DE/DX = 0.0 ! ! R8 R(3,4) 2.6536 -DE/DX = 0.0 ! ! R9 R(4,5) 1.087 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R11 R(4,7) 1.3932 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0912 -DE/DX = 0.0 ! ! R13 R(7,9) 2.8567 -DE/DX = 0.0 ! ! R14 R(7,11) 1.3932 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R16 R(9,14) 1.3932 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0869 -DE/DX = 0.0 ! ! R18 R(11,13) 1.087 -DE/DX = 0.0 ! ! R19 R(11,14) 2.2062 -DE/DX = 0.0 ! ! R20 R(11,15) 2.4681 -DE/DX = 0.0 ! ! R21 R(11,16) 2.6536 -DE/DX = 0.0 ! ! R22 R(12,14) 2.4681 -DE/DX = 0.0 ! ! R23 R(13,14) 2.6536 -DE/DX = 0.0 ! ! R24 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R25 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4239 -DE/DX = 0.0 ! ! A2 A(2,1,5) 100.2722 -DE/DX = 0.0 ! ! A3 A(2,1,6) 64.3864 -DE/DX = 0.0 ! ! A4 A(2,1,9) 118.9377 -DE/DX = 0.0 ! ! A5 A(3,1,5) 78.3258 -DE/DX = 0.0 ! ! A6 A(3,1,6) 111.6424 -DE/DX = 0.0 ! ! A7 A(3,1,9) 119.7243 -DE/DX = 0.0 ! ! A8 A(4,1,9) 103.5014 -DE/DX = 0.0 ! ! A9 A(5,1,6) 41.612 -DE/DX = 0.0 ! ! A10 A(5,1,9) 115.9005 -DE/DX = 0.0 ! ! A11 A(6,1,9) 115.0626 -DE/DX = 0.0 ! ! A12 A(1,4,7) 103.5014 -DE/DX = 0.0 ! ! A13 A(2,4,3) 41.612 -DE/DX = 0.0 ! ! A14 A(2,4,5) 111.6419 -DE/DX = 0.0 ! ! A15 A(2,4,6) 64.3865 -DE/DX = 0.0 ! ! A16 A(2,4,7) 115.063 -DE/DX = 0.0 ! ! A17 A(3,4,5) 78.3257 -DE/DX = 0.0 ! ! A18 A(3,4,6) 100.2727 -DE/DX = 0.0 ! ! A19 A(3,4,7) 115.9001 -DE/DX = 0.0 ! ! A20 A(5,4,6) 114.4239 -DE/DX = 0.0 ! ! A21 A(5,4,7) 119.7244 -DE/DX = 0.0 ! ! A22 A(6,4,7) 118.9376 -DE/DX = 0.0 ! ! A23 A(4,7,8) 117.1443 -DE/DX = 0.0 ! ! A24 A(4,7,9) 76.4986 -DE/DX = 0.0 ! ! A25 A(4,7,11) 122.2679 -DE/DX = 0.0 ! ! A26 A(8,7,9) 99.8382 -DE/DX = 0.0 ! ! A27 A(8,7,11) 117.1443 -DE/DX = 0.0 ! ! A28 A(9,7,11) 76.4985 -DE/DX = 0.0 ! ! A29 A(1,9,7) 76.4986 -DE/DX = 0.0 ! ! A30 A(1,9,10) 117.1443 -DE/DX = 0.0 ! ! A31 A(1,9,14) 122.2679 -DE/DX = 0.0 ! ! A32 A(7,9,10) 99.8382 -DE/DX = 0.0 ! ! A33 A(7,9,14) 76.4986 -DE/DX = 0.0 ! ! A34 A(10,9,14) 117.1443 -DE/DX = 0.0 ! ! A35 A(7,11,12) 118.9377 -DE/DX = 0.0 ! ! A36 A(7,11,13) 119.7244 -DE/DX = 0.0 ! ! A37 A(7,11,14) 103.5015 -DE/DX = 0.0 ! ! A38 A(7,11,15) 115.0626 -DE/DX = 0.0 ! ! A39 A(7,11,16) 115.9005 -DE/DX = 0.0 ! ! A40 A(12,11,13) 114.4238 -DE/DX = 0.0 ! ! A41 A(12,11,15) 64.3865 -DE/DX = 0.0 ! ! A42 A(12,11,16) 100.2723 -DE/DX = 0.0 ! ! A43 A(13,11,15) 111.6423 -DE/DX = 0.0 ! ! A44 A(13,11,16) 78.3257 -DE/DX = 0.0 ! ! A45 A(15,11,16) 41.612 -DE/DX = 0.0 ! ! A46 A(9,14,11) 103.5014 -DE/DX = 0.0 ! ! A47 A(9,14,12) 115.063 -DE/DX = 0.0 ! ! A48 A(9,14,13) 115.9001 -DE/DX = 0.0 ! ! A49 A(9,14,15) 118.9376 -DE/DX = 0.0 ! ! A50 A(9,14,16) 119.7244 -DE/DX = 0.0 ! ! A51 A(12,14,13) 41.612 -DE/DX = 0.0 ! ! A52 A(12,14,15) 64.3866 -DE/DX = 0.0 ! ! A53 A(12,14,16) 111.6418 -DE/DX = 0.0 ! ! A54 A(13,14,15) 100.2728 -DE/DX = 0.0 ! ! A55 A(13,14,16) 78.3256 -DE/DX = 0.0 ! ! A56 A(15,14,16) 114.4238 -DE/DX = 0.0 ! ! D1 D(9,1,4,7) -0.0005 -DE/DX = 0.0 ! ! D2 D(2,1,9,7) 98.2372 -DE/DX = 0.0 ! ! D3 D(2,1,9,10) -167.4979 -DE/DX = 0.0 ! ! D4 D(2,1,9,14) 34.058 -DE/DX = 0.0 ! ! D5 D(3,1,9,7) -112.4762 -DE/DX = 0.0 ! ! D6 D(3,1,9,10) -18.2112 -DE/DX = 0.0 ! ! D7 D(3,1,9,14) -176.6554 -DE/DX = 0.0 ! ! D8 D(4,1,9,7) 0.0002 -DE/DX = 0.0 ! ! D9 D(4,1,9,10) 94.2652 -DE/DX = 0.0 ! ! D10 D(4,1,9,14) -64.1789 -DE/DX = 0.0 ! ! D11 D(5,1,9,7) -21.4321 -DE/DX = 0.0 ! ! D12 D(5,1,9,10) 72.8328 -DE/DX = 0.0 ! ! D13 D(5,1,9,14) -85.6113 -DE/DX = 0.0 ! ! D14 D(6,1,9,7) 24.9017 -DE/DX = 0.0 ! ! D15 D(6,1,9,10) 119.1667 -DE/DX = 0.0 ! ! D16 D(6,1,9,14) -39.2775 -DE/DX = 0.0 ! ! D17 D(1,4,7,8) -94.2648 -DE/DX = 0.0 ! ! D18 D(1,4,7,9) 0.0002 -DE/DX = 0.0 ! ! D19 D(1,4,7,11) 64.1793 -DE/DX = 0.0 ! ! D20 D(2,4,7,8) -119.1661 -DE/DX = 0.0 ! ! D21 D(2,4,7,9) -24.9011 -DE/DX = 0.0 ! ! D22 D(2,4,7,11) 39.278 -DE/DX = 0.0 ! ! D23 D(3,4,7,8) -72.8323 -DE/DX = 0.0 ! ! D24 D(3,4,7,9) 21.4327 -DE/DX = 0.0 ! ! D25 D(3,4,7,11) 85.6119 -DE/DX = 0.0 ! ! D26 D(5,4,7,8) 18.2115 -DE/DX = 0.0 ! ! D27 D(5,4,7,9) 112.4765 -DE/DX = 0.0 ! ! D28 D(5,4,7,11) 176.6556 -DE/DX = 0.0 ! ! D29 D(6,4,7,8) 167.4982 -DE/DX = 0.0 ! ! D30 D(6,4,7,9) -98.2368 -DE/DX = 0.0 ! ! D31 D(6,4,7,11) -34.0577 -DE/DX = 0.0 ! ! D32 D(4,7,9,1) -0.0004 -DE/DX = 0.0 ! ! D33 D(4,7,9,10) -115.7579 -DE/DX = 0.0 ! ! D34 D(4,7,9,14) 128.4845 -DE/DX = 0.0 ! ! D35 D(8,7,9,1) 115.7572 -DE/DX = 0.0 ! ! D36 D(8,7,9,10) -0.0004 -DE/DX = 0.0 ! ! D37 D(8,7,9,14) -115.758 -DE/DX = 0.0 ! ! D38 D(11,7,9,1) -128.4852 -DE/DX = 0.0 ! ! D39 D(11,7,9,10) 115.7573 -DE/DX = 0.0 ! ! D40 D(11,7,9,14) -0.0004 -DE/DX = 0.0 ! ! D41 D(4,7,11,12) 34.0581 -DE/DX = 0.0 ! ! D42 D(4,7,11,13) -176.6553 -DE/DX = 0.0 ! ! D43 D(4,7,11,14) -64.1789 -DE/DX = 0.0 ! ! D44 D(4,7,11,15) -39.2775 -DE/DX = 0.0 ! ! D45 D(4,7,11,16) -85.6113 -DE/DX = 0.0 ! ! D46 D(8,7,11,12) -167.4977 -DE/DX = 0.0 ! ! D47 D(8,7,11,13) -18.2112 -DE/DX = 0.0 ! ! D48 D(8,7,11,14) 94.2652 -DE/DX = 0.0 ! ! D49 D(8,7,11,15) 119.1667 -DE/DX = 0.0 ! ! D50 D(8,7,11,16) 72.8328 -DE/DX = 0.0 ! ! D51 D(9,7,11,12) 98.2373 -DE/DX = 0.0 ! ! D52 D(9,7,11,13) -112.4762 -DE/DX = 0.0 ! ! D53 D(9,7,11,14) 0.0002 -DE/DX = 0.0 ! ! D54 D(9,7,11,15) 24.9017 -DE/DX = 0.0 ! ! D55 D(9,7,11,16) -21.4322 -DE/DX = 0.0 ! ! D56 D(1,9,14,11) 64.1793 -DE/DX = 0.0 ! ! D57 D(1,9,14,12) 39.278 -DE/DX = 0.0 ! ! D58 D(1,9,14,13) 85.6119 -DE/DX = 0.0 ! ! D59 D(1,9,14,15) -34.0578 -DE/DX = 0.0 ! ! D60 D(1,9,14,16) 176.6556 -DE/DX = 0.0 ! ! D61 D(7,9,14,11) 0.0002 -DE/DX = 0.0 ! ! D62 D(7,9,14,12) -24.9011 -DE/DX = 0.0 ! ! D63 D(7,9,14,13) 21.4328 -DE/DX = 0.0 ! ! D64 D(7,9,14,15) -98.2369 -DE/DX = 0.0 ! ! D65 D(7,9,14,16) 112.4764 -DE/DX = 0.0 ! ! D66 D(10,9,14,11) -94.2648 -DE/DX = 0.0 ! ! D67 D(10,9,14,12) -119.1661 -DE/DX = 0.0 ! ! D68 D(10,9,14,13) -72.8322 -DE/DX = 0.0 ! ! D69 D(10,9,14,15) 167.4981 -DE/DX = 0.0 ! ! D70 D(10,9,14,16) 18.2114 -DE/DX = 0.0 ! ! D71 D(7,11,14,9) -0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103098 -1.220078 0.176810 2 1 0 -1.112828 -1.300130 1.260671 3 1 0 -1.328185 -2.147030 -0.344365 4 6 0 1.103058 -1.220111 0.176817 5 1 0 1.328119 -2.147075 -0.344348 6 1 0 1.112782 -1.300154 1.260680 7 6 0 1.428359 -0.000020 -0.411995 8 1 0 1.614800 -0.000100 -1.487099 9 6 0 -1.428359 0.000028 -0.411995 10 1 0 -1.614800 -0.000040 -1.487099 11 6 0 1.103097 1.220167 0.176642 12 1 0 1.112829 1.300367 1.260494 13 1 0 1.328183 2.147048 -0.344658 14 6 0 -1.103058 1.220200 0.176650 15 1 0 -1.112783 1.300390 1.260502 16 1 0 -1.328117 2.147092 -0.344641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086857 0.000000 3 H 1.086981 1.827501 0.000000 4 C 2.206156 2.468055 2.653630 0.000000 5 H 2.653628 3.041649 2.656305 1.086981 0.000000 6 H 2.468057 2.225609 3.041658 1.086857 1.827501 7 C 2.871151 3.308433 3.494676 1.393249 2.150458 8 H 3.412317 4.084149 3.817894 2.125776 2.448993 9 C 1.393249 2.141910 2.150457 2.871152 3.494681 10 H 2.125776 3.080982 2.448991 3.412322 3.817907 11 C 3.289694 3.526661 4.185761 2.440278 3.414730 12 H 3.526662 3.422884 4.518702 2.743585 3.808769 13 H 4.185760 4.518700 5.049297 3.414729 4.294122 14 C 2.440278 2.743585 3.414729 3.289691 4.185762 15 H 2.743583 2.600520 3.808767 3.526649 4.518691 16 H 3.414730 3.808768 4.294122 4.185761 5.049303 6 7 8 9 10 6 H 0.000000 7 C 2.141910 0.000000 8 H 3.080982 1.091151 0.000000 9 C 3.308429 2.856718 3.227486 0.000000 10 H 4.084150 3.227486 3.229599 1.091151 0.000000 11 C 2.743582 1.393249 2.125776 2.871150 3.412316 12 H 2.600520 2.141910 3.080982 3.308434 4.084150 13 H 3.808767 2.150457 2.448992 3.494675 3.817893 14 C 3.526648 2.871151 3.412322 1.393249 2.125776 15 H 3.422860 3.308431 4.084152 2.141910 3.080982 16 H 4.518689 3.494680 3.817906 2.150458 2.448994 11 12 13 14 15 11 C 0.000000 12 H 1.086858 0.000000 13 H 1.086980 1.827500 0.000000 14 C 2.206155 2.468056 2.653628 0.000000 15 H 2.468058 2.225612 3.041658 1.086858 0.000000 16 H 2.653626 3.041648 2.656301 1.086980 1.827500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103081 1.220125 0.177077 2 1 0 1.112810 1.300177 1.260938 3 1 0 1.328156 2.147081 -0.344098 4 6 0 -1.103075 1.220128 0.177084 5 1 0 -1.328149 2.147089 -0.344081 6 1 0 -1.112799 1.300171 1.260947 7 6 0 -1.428359 0.000032 -0.411728 8 1 0 -1.614800 0.000110 -1.486832 9 6 0 1.428359 0.000024 -0.411728 10 1 0 1.614800 0.000094 -1.486832 11 6 0 -1.103080 -1.220150 0.176910 12 1 0 -1.112812 -1.300350 1.260761 13 1 0 -1.328154 -2.147034 -0.344391 14 6 0 1.103075 -1.220152 0.176917 15 1 0 1.112801 -1.300343 1.260769 16 1 0 1.328147 -2.147042 -0.344374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421999 3.5680887 2.2807086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75756 -0.68441 -0.63886 Alpha occ. eigenvalues -- -0.56261 -0.52544 -0.47616 -0.44912 -0.43520 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36757 -0.35433 -0.34037 Alpha occ. eigenvalues -- -0.33397 -0.22870 -0.21272 Alpha virt. eigenvalues -- 0.00173 0.00849 0.09661 0.11580 0.12927 Alpha virt. eigenvalues -- 0.13499 0.14033 0.17726 0.18741 0.19108 Alpha virt. eigenvalues -- 0.19581 0.23227 0.23469 0.26874 0.32840 Alpha virt. eigenvalues -- 0.36270 0.40853 0.48514 0.49957 0.54637 Alpha virt. eigenvalues -- 0.55117 0.55850 0.58262 0.60938 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64802 0.67155 0.70492 0.72818 Alpha virt. eigenvalues -- 0.78200 0.79565 0.83967 0.85406 0.87103 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89971 0.91139 0.92630 Alpha virt. eigenvalues -- 0.94168 0.95475 0.98041 1.01379 1.09323 Alpha virt. eigenvalues -- 1.13664 1.21496 1.21878 1.27789 1.42534 Alpha virt. eigenvalues -- 1.52996 1.53127 1.53263 1.60709 1.64522 Alpha virt. eigenvalues -- 1.73579 1.78185 1.81257 1.86666 1.89401 Alpha virt. eigenvalues -- 1.96337 2.01950 2.05468 2.05784 2.06435 Alpha virt. eigenvalues -- 2.07104 2.13718 2.17962 2.25903 2.25977 Alpha virt. eigenvalues -- 2.30135 2.31336 2.35457 2.50908 2.51901 Alpha virt. eigenvalues -- 2.56674 2.58143 2.76021 2.81150 2.85086 Alpha virt. eigenvalues -- 2.89330 4.11767 4.27094 4.29068 4.38722 Alpha virt. eigenvalues -- 4.42739 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092663 0.370468 0.364837 0.107737 -0.007195 -0.013128 2 H 0.370468 0.575639 -0.041536 -0.013128 0.000863 -0.003868 3 H 0.364837 -0.041536 0.567529 -0.007195 -0.001475 0.000863 4 C 0.107737 -0.013128 -0.007195 5.092663 0.364837 0.370468 5 H -0.007195 0.000863 -0.001475 0.364837 0.567529 -0.041536 6 H -0.013128 -0.003868 0.000863 0.370468 -0.041536 0.575639 7 C -0.023343 -0.001342 0.000375 0.566540 -0.025868 -0.035402 8 H 0.000339 -0.000052 0.000054 -0.054238 -0.007039 0.005751 9 C 0.566540 -0.035402 -0.025868 -0.023343 0.000375 -0.001342 10 H -0.054238 0.005751 -0.007039 0.000339 0.000054 -0.000052 11 C -0.021206 0.001183 0.000207 -0.042817 0.005212 -0.008933 12 H 0.001183 -0.000174 -0.000008 -0.008933 -0.000054 0.004999 13 H 0.000207 -0.000008 -0.000002 0.005212 -0.000208 -0.000054 14 C -0.042817 -0.008933 0.005212 -0.021205 0.000207 0.001183 15 H -0.008933 0.004999 -0.000054 0.001183 -0.000008 -0.000174 16 H 0.005212 -0.000054 -0.000208 0.000207 -0.000002 -0.000008 7 8 9 10 11 12 1 C -0.023343 0.000339 0.566540 -0.054238 -0.021206 0.001183 2 H -0.001342 -0.000052 -0.035402 0.005751 0.001183 -0.000174 3 H 0.000375 0.000054 -0.025868 -0.007039 0.000207 -0.000008 4 C 0.566540 -0.054238 -0.023343 0.000339 -0.042817 -0.008933 5 H -0.025868 -0.007039 0.000375 0.000054 0.005212 -0.000054 6 H -0.035402 0.005751 -0.001342 -0.000052 -0.008933 0.004999 7 C 4.723900 0.377114 -0.041609 -0.001130 0.566540 -0.035402 8 H 0.377114 0.617650 -0.001130 -0.000315 -0.054238 0.005751 9 C -0.041609 -0.001130 4.723900 0.377114 -0.023343 -0.001342 10 H -0.001130 -0.000315 0.377114 0.617650 0.000339 -0.000052 11 C 0.566540 -0.054238 -0.023343 0.000339 5.092663 0.370468 12 H -0.035402 0.005751 -0.001342 -0.000052 0.370468 0.575639 13 H -0.025868 -0.007039 0.000375 0.000054 0.364837 -0.041536 14 C -0.023343 0.000339 0.566540 -0.054238 0.107737 -0.013128 15 H -0.001342 -0.000052 -0.035402 0.005751 -0.013128 -0.003868 16 H 0.000375 0.000054 -0.025868 -0.007039 -0.007195 0.000863 13 14 15 16 1 C 0.000207 -0.042817 -0.008933 0.005212 2 H -0.000008 -0.008933 0.004999 -0.000054 3 H -0.000002 0.005212 -0.000054 -0.000208 4 C 0.005212 -0.021205 0.001183 0.000207 5 H -0.000208 0.000207 -0.000008 -0.000002 6 H -0.000054 0.001183 -0.000174 -0.000008 7 C -0.025868 -0.023343 -0.001342 0.000375 8 H -0.007039 0.000339 -0.000052 0.000054 9 C 0.000375 0.566540 -0.035402 -0.025868 10 H 0.000054 -0.054238 0.005751 -0.007039 11 C 0.364837 0.107737 -0.013128 -0.007195 12 H -0.041536 -0.013128 -0.003868 0.000863 13 H 0.567529 -0.007195 0.000863 -0.001475 14 C -0.007195 5.092663 0.370468 0.364837 15 H 0.000863 0.370468 0.575639 -0.041536 16 H -0.001475 0.364837 -0.041536 0.567529 Mulliken atomic charges: 1 1 C -0.338327 2 H 0.145593 3 H 0.144307 4 C -0.338327 5 H 0.144307 6 H 0.145593 7 C -0.020196 8 H 0.117049 9 C -0.020196 10 H 0.117049 11 C -0.338327 12 H 0.145593 13 H 0.144307 14 C -0.338327 15 H 0.145593 16 H 0.144307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048427 4 C -0.048427 7 C 0.096853 9 C 0.096853 11 C -0.048427 14 C -0.048427 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 605.4628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4870 YY= -35.5679 ZZ= -35.6119 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5981 YY= 2.3211 ZZ= 2.2771 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0003 ZZZ= 1.2147 XYY= 0.0000 XXY= 0.0002 XXZ= -2.5280 XZZ= 0.0000 YZZ= -0.0003 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0308 YYYY= -319.1227 ZZZZ= -94.8283 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= -0.0074 ZZZX= 0.0000 ZZZY= -0.0079 XXYY= -119.4666 XXZZ= -79.0002 YYZZ= -70.2654 XXYZ= -0.0028 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.251566653042D+02 E-N=-9.924608298492D+02 KE= 2.321695354448D+02 1|1|UNPC-CHWS-LAP69|FTS|RB3LYP|6-31G(d)|C6H10|MTS110|28-Oct-2012|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d)||MS_boat_ts_OPT_FREQ_6-31Gd||0,1|C ,-1.1030975511,-1.2200782583,0.1768095445|H,-1.112827843,-1.3001299751 ,1.2606712417|H,-1.3281851301,-2.1470303431,-0.344364767|C,1.103058453 5,-1.2201113208,0.1768171048|H,1.328119419,-2.1470748311,-0.3443482869 |H,1.1127815768,-1.3001537431,1.2606795897|C,1.4283589469,-0.000019734 4,-0.411994661|H,1.6147995669,-0.0000998805,-1.4870991245|C,-1.4283589 722,0.0000275958,-0.4119945876|H,-1.6147996392,-0.0000397971,-1.487099 0439|C,1.1030971682,1.2201665244,0.1766424901|H,1.1128293669,1.3003666 733,1.2604935079|H,1.3281831506,2.1470475404,-0.3446578422|C,-1.103058 0711,1.2201995915,0.1766501677|H,-1.1127829948,1.3003904465,1.26050197 59|H,-1.3281174874,2.1470920316,-0.3446412292||Version=EM64W-G09RevC.0 1|State=1-A|HF=-234.543093|RMSD=9.635e-009|RMSF=8.651e-006|Dipole=0.,0 .000002,0.0241689|Quadrupole=-3.4185856,1.7256517,1.6929339,0.000075,0 .0000001,-0.0000017|PG=C01 [X(C6H10)]||@ The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 0 hours 7 minutes 42.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 28 19:23:41 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Energies\MS_boat_ts_OPT_FREQ_6-31Gd.chk -------------------------- MS_boat_ts_OPT_FREQ_6-31Gd -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1030975511,-1.2200782583,0.1768095445 H,0,-1.112827843,-1.3001299751,1.2606712417 H,0,-1.3281851301,-2.1470303431,-0.344364767 C,0,1.1030584535,-1.2201113208,0.1768171048 H,0,1.328119419,-2.1470748311,-0.3443482869 H,0,1.1127815768,-1.3001537431,1.2606795897 C,0,1.4283589469,-0.0000197344,-0.411994661 H,0,1.6147995669,-0.0000998805,-1.4870991245 C,0,-1.4283589722,0.0000275958,-0.4119945876 H,0,-1.6147996392,-0.0000397971,-1.4870990439 C,0,1.1030971682,1.2201665244,0.1766424901 H,0,1.1128293669,1.3003666733,1.2604935079 H,0,1.3281831506,2.1470475404,-0.3446578422 C,0,-1.1030580711,1.2201995915,0.1766501677 H,0,-1.1127829948,1.3003904465,1.2605019759 H,0,-1.3281174874,2.1470920316,-0.3446412292 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.087 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.2062 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.6536 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.4681 calculate D2E/DX2 analytically ! ! R6 R(1,9) 1.3932 calculate D2E/DX2 analytically ! ! R7 R(2,4) 2.4681 calculate D2E/DX2 analytically ! ! R8 R(3,4) 2.6536 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.087 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0869 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.3932 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0912 calculate D2E/DX2 analytically ! ! R13 R(7,9) 2.8567 calculate D2E/DX2 analytically ! ! R14 R(7,11) 1.3932 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0912 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.3932 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0869 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.087 calculate D2E/DX2 analytically ! ! R19 R(11,14) 2.2062 calculate D2E/DX2 analytically ! ! R20 R(11,15) 2.4681 calculate D2E/DX2 analytically ! ! R21 R(11,16) 2.6536 calculate D2E/DX2 analytically ! ! R22 R(12,14) 2.4681 calculate D2E/DX2 analytically ! ! R23 R(13,14) 2.6536 calculate D2E/DX2 analytically ! ! R24 R(14,15) 1.0869 calculate D2E/DX2 analytically ! ! R25 R(14,16) 1.087 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.4239 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 100.2722 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 64.3864 calculate D2E/DX2 analytically ! ! A4 A(2,1,9) 118.9377 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 78.3258 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 111.6424 calculate D2E/DX2 analytically ! ! A7 A(3,1,9) 119.7243 calculate D2E/DX2 analytically ! ! A8 A(4,1,9) 103.5014 calculate D2E/DX2 analytically ! ! A9 A(5,1,6) 41.612 calculate D2E/DX2 analytically ! ! A10 A(5,1,9) 115.9005 calculate D2E/DX2 analytically ! ! A11 A(6,1,9) 115.0626 calculate D2E/DX2 analytically ! ! A12 A(1,4,7) 103.5014 calculate D2E/DX2 analytically ! ! A13 A(2,4,3) 41.612 calculate D2E/DX2 analytically ! ! A14 A(2,4,5) 111.6419 calculate D2E/DX2 analytically ! ! A15 A(2,4,6) 64.3865 calculate D2E/DX2 analytically ! ! A16 A(2,4,7) 115.063 calculate D2E/DX2 analytically ! ! A17 A(3,4,5) 78.3257 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 100.2727 calculate D2E/DX2 analytically ! ! A19 A(3,4,7) 115.9001 calculate D2E/DX2 analytically ! ! A20 A(5,4,6) 114.4239 calculate D2E/DX2 analytically ! ! A21 A(5,4,7) 119.7244 calculate D2E/DX2 analytically ! ! A22 A(6,4,7) 118.9376 calculate D2E/DX2 analytically ! ! A23 A(4,7,8) 117.1443 calculate D2E/DX2 analytically ! ! A24 A(4,7,9) 76.4986 calculate D2E/DX2 analytically ! ! A25 A(4,7,11) 122.2679 calculate D2E/DX2 analytically ! ! A26 A(8,7,9) 99.8382 calculate D2E/DX2 analytically ! ! A27 A(8,7,11) 117.1443 calculate D2E/DX2 analytically ! ! A28 A(9,7,11) 76.4985 calculate D2E/DX2 analytically ! ! A29 A(1,9,7) 76.4986 calculate D2E/DX2 analytically ! ! A30 A(1,9,10) 117.1443 calculate D2E/DX2 analytically ! ! A31 A(1,9,14) 122.2679 calculate D2E/DX2 analytically ! ! A32 A(7,9,10) 99.8382 calculate D2E/DX2 analytically ! ! A33 A(7,9,14) 76.4986 calculate D2E/DX2 analytically ! ! A34 A(10,9,14) 117.1443 calculate D2E/DX2 analytically ! ! A35 A(7,11,12) 118.9377 calculate D2E/DX2 analytically ! ! A36 A(7,11,13) 119.7244 calculate D2E/DX2 analytically ! ! A37 A(7,11,14) 103.5015 calculate D2E/DX2 analytically ! ! A38 A(7,11,15) 115.0626 calculate D2E/DX2 analytically ! ! A39 A(7,11,16) 115.9005 calculate D2E/DX2 analytically ! ! A40 A(12,11,13) 114.4238 calculate D2E/DX2 analytically ! ! A41 A(12,11,15) 64.3865 calculate D2E/DX2 analytically ! ! A42 A(12,11,16) 100.2723 calculate D2E/DX2 analytically ! ! A43 A(13,11,15) 111.6423 calculate D2E/DX2 analytically ! ! A44 A(13,11,16) 78.3257 calculate D2E/DX2 analytically ! ! A45 A(15,11,16) 41.612 calculate D2E/DX2 analytically ! ! A46 A(9,14,11) 103.5014 calculate D2E/DX2 analytically ! ! A47 A(9,14,12) 115.063 calculate D2E/DX2 analytically ! ! A48 A(9,14,13) 115.9001 calculate D2E/DX2 analytically ! ! A49 A(9,14,15) 118.9376 calculate D2E/DX2 analytically ! ! A50 A(9,14,16) 119.7244 calculate D2E/DX2 analytically ! ! A51 A(12,14,13) 41.612 calculate D2E/DX2 analytically ! ! A52 A(12,14,15) 64.3866 calculate D2E/DX2 analytically ! ! A53 A(12,14,16) 111.6418 calculate D2E/DX2 analytically ! ! A54 A(13,14,15) 100.2728 calculate D2E/DX2 analytically ! ! A55 A(13,14,16) 78.3256 calculate D2E/DX2 analytically ! ! A56 A(15,14,16) 114.4238 calculate D2E/DX2 analytically ! ! D1 D(9,1,4,7) -0.0005 calculate D2E/DX2 analytically ! ! D2 D(2,1,9,7) 98.2372 calculate D2E/DX2 analytically ! ! D3 D(2,1,9,10) -167.4979 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,14) 34.058 calculate D2E/DX2 analytically ! ! D5 D(3,1,9,7) -112.4762 calculate D2E/DX2 analytically ! ! D6 D(3,1,9,10) -18.2112 calculate D2E/DX2 analytically ! ! D7 D(3,1,9,14) -176.6554 calculate D2E/DX2 analytically ! ! D8 D(4,1,9,7) 0.0002 calculate D2E/DX2 analytically ! ! D9 D(4,1,9,10) 94.2652 calculate D2E/DX2 analytically ! ! D10 D(4,1,9,14) -64.1789 calculate D2E/DX2 analytically ! ! D11 D(5,1,9,7) -21.4321 calculate D2E/DX2 analytically ! ! D12 D(5,1,9,10) 72.8328 calculate D2E/DX2 analytically ! ! D13 D(5,1,9,14) -85.6113 calculate D2E/DX2 analytically ! ! D14 D(6,1,9,7) 24.9017 calculate D2E/DX2 analytically ! ! D15 D(6,1,9,10) 119.1667 calculate D2E/DX2 analytically ! ! D16 D(6,1,9,14) -39.2775 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,8) -94.2648 calculate D2E/DX2 analytically ! ! D18 D(1,4,7,9) 0.0002 calculate D2E/DX2 analytically ! ! D19 D(1,4,7,11) 64.1793 calculate D2E/DX2 analytically ! ! D20 D(2,4,7,8) -119.1661 calculate D2E/DX2 analytically ! ! D21 D(2,4,7,9) -24.9011 calculate D2E/DX2 analytically ! ! D22 D(2,4,7,11) 39.278 calculate D2E/DX2 analytically ! ! D23 D(3,4,7,8) -72.8323 calculate D2E/DX2 analytically ! ! D24 D(3,4,7,9) 21.4327 calculate D2E/DX2 analytically ! ! D25 D(3,4,7,11) 85.6119 calculate D2E/DX2 analytically ! ! D26 D(5,4,7,8) 18.2115 calculate D2E/DX2 analytically ! ! D27 D(5,4,7,9) 112.4765 calculate D2E/DX2 analytically ! ! D28 D(5,4,7,11) 176.6556 calculate D2E/DX2 analytically ! ! D29 D(6,4,7,8) 167.4982 calculate D2E/DX2 analytically ! ! D30 D(6,4,7,9) -98.2368 calculate D2E/DX2 analytically ! ! D31 D(6,4,7,11) -34.0577 calculate D2E/DX2 analytically ! ! D32 D(4,7,9,1) -0.0004 calculate D2E/DX2 analytically ! ! D33 D(4,7,9,10) -115.7579 calculate D2E/DX2 analytically ! ! D34 D(4,7,9,14) 128.4845 calculate D2E/DX2 analytically ! ! D35 D(8,7,9,1) 115.7572 calculate D2E/DX2 analytically ! ! D36 D(8,7,9,10) -0.0004 calculate D2E/DX2 analytically ! ! D37 D(8,7,9,14) -115.758 calculate D2E/DX2 analytically ! ! D38 D(11,7,9,1) -128.4852 calculate D2E/DX2 analytically ! ! D39 D(11,7,9,10) 115.7573 calculate D2E/DX2 analytically ! ! D40 D(11,7,9,14) -0.0004 calculate D2E/DX2 analytically ! ! D41 D(4,7,11,12) 34.0581 calculate D2E/DX2 analytically ! ! D42 D(4,7,11,13) -176.6553 calculate D2E/DX2 analytically ! ! D43 D(4,7,11,14) -64.1789 calculate D2E/DX2 analytically ! ! D44 D(4,7,11,15) -39.2775 calculate D2E/DX2 analytically ! ! D45 D(4,7,11,16) -85.6113 calculate D2E/DX2 analytically ! ! D46 D(8,7,11,12) -167.4977 calculate D2E/DX2 analytically ! ! D47 D(8,7,11,13) -18.2112 calculate D2E/DX2 analytically ! ! D48 D(8,7,11,14) 94.2652 calculate D2E/DX2 analytically ! ! D49 D(8,7,11,15) 119.1667 calculate D2E/DX2 analytically ! ! D50 D(8,7,11,16) 72.8328 calculate D2E/DX2 analytically ! ! D51 D(9,7,11,12) 98.2373 calculate D2E/DX2 analytically ! ! D52 D(9,7,11,13) -112.4762 calculate D2E/DX2 analytically ! ! D53 D(9,7,11,14) 0.0002 calculate D2E/DX2 analytically ! ! D54 D(9,7,11,15) 24.9017 calculate D2E/DX2 analytically ! ! D55 D(9,7,11,16) -21.4322 calculate D2E/DX2 analytically ! ! D56 D(1,9,14,11) 64.1793 calculate D2E/DX2 analytically ! ! D57 D(1,9,14,12) 39.278 calculate D2E/DX2 analytically ! ! D58 D(1,9,14,13) 85.6119 calculate D2E/DX2 analytically ! ! D59 D(1,9,14,15) -34.0578 calculate D2E/DX2 analytically ! ! D60 D(1,9,14,16) 176.6556 calculate D2E/DX2 analytically ! ! D61 D(7,9,14,11) 0.0002 calculate D2E/DX2 analytically ! ! D62 D(7,9,14,12) -24.9011 calculate D2E/DX2 analytically ! ! D63 D(7,9,14,13) 21.4328 calculate D2E/DX2 analytically ! ! D64 D(7,9,14,15) -98.2369 calculate D2E/DX2 analytically ! ! D65 D(7,9,14,16) 112.4764 calculate D2E/DX2 analytically ! ! D66 D(10,9,14,11) -94.2648 calculate D2E/DX2 analytically ! ! D67 D(10,9,14,12) -119.1661 calculate D2E/DX2 analytically ! ! D68 D(10,9,14,13) -72.8322 calculate D2E/DX2 analytically ! ! D69 D(10,9,14,15) 167.4981 calculate D2E/DX2 analytically ! ! D70 D(10,9,14,16) 18.2114 calculate D2E/DX2 analytically ! ! D71 D(7,11,14,9) -0.0005 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.103098 -1.220078 0.176810 2 1 0 -1.112828 -1.300130 1.260671 3 1 0 -1.328185 -2.147030 -0.344365 4 6 0 1.103058 -1.220111 0.176817 5 1 0 1.328119 -2.147075 -0.344348 6 1 0 1.112782 -1.300154 1.260680 7 6 0 1.428359 -0.000020 -0.411995 8 1 0 1.614800 -0.000100 -1.487099 9 6 0 -1.428359 0.000028 -0.411995 10 1 0 -1.614800 -0.000040 -1.487099 11 6 0 1.103097 1.220167 0.176642 12 1 0 1.112829 1.300367 1.260494 13 1 0 1.328183 2.147048 -0.344658 14 6 0 -1.103058 1.220200 0.176650 15 1 0 -1.112783 1.300390 1.260502 16 1 0 -1.328117 2.147092 -0.344641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086857 0.000000 3 H 1.086981 1.827501 0.000000 4 C 2.206156 2.468055 2.653630 0.000000 5 H 2.653628 3.041649 2.656305 1.086981 0.000000 6 H 2.468057 2.225609 3.041658 1.086857 1.827501 7 C 2.871151 3.308433 3.494676 1.393249 2.150458 8 H 3.412317 4.084149 3.817894 2.125776 2.448993 9 C 1.393249 2.141910 2.150457 2.871152 3.494681 10 H 2.125776 3.080982 2.448991 3.412322 3.817907 11 C 3.289694 3.526661 4.185761 2.440278 3.414730 12 H 3.526662 3.422884 4.518702 2.743585 3.808769 13 H 4.185760 4.518700 5.049297 3.414729 4.294122 14 C 2.440278 2.743585 3.414729 3.289691 4.185762 15 H 2.743583 2.600520 3.808767 3.526649 4.518691 16 H 3.414730 3.808768 4.294122 4.185761 5.049303 6 7 8 9 10 6 H 0.000000 7 C 2.141910 0.000000 8 H 3.080982 1.091151 0.000000 9 C 3.308429 2.856718 3.227486 0.000000 10 H 4.084150 3.227486 3.229599 1.091151 0.000000 11 C 2.743582 1.393249 2.125776 2.871150 3.412316 12 H 2.600520 2.141910 3.080982 3.308434 4.084150 13 H 3.808767 2.150457 2.448992 3.494675 3.817893 14 C 3.526648 2.871151 3.412322 1.393249 2.125776 15 H 3.422860 3.308431 4.084152 2.141910 3.080982 16 H 4.518689 3.494680 3.817906 2.150458 2.448994 11 12 13 14 15 11 C 0.000000 12 H 1.086858 0.000000 13 H 1.086980 1.827500 0.000000 14 C 2.206155 2.468056 2.653628 0.000000 15 H 2.468058 2.225612 3.041658 1.086858 0.000000 16 H 2.653626 3.041648 2.656301 1.086980 1.827500 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.103081 1.220125 0.177077 2 1 0 1.112810 1.300177 1.260938 3 1 0 1.328156 2.147081 -0.344098 4 6 0 -1.103075 1.220128 0.177084 5 1 0 -1.328149 2.147089 -0.344081 6 1 0 -1.112799 1.300171 1.260947 7 6 0 -1.428359 0.000032 -0.411728 8 1 0 -1.614800 0.000110 -1.486832 9 6 0 1.428359 0.000024 -0.411728 10 1 0 1.614800 0.000094 -1.486832 11 6 0 -1.103080 -1.220150 0.176910 12 1 0 -1.112812 -1.300350 1.260761 13 1 0 -1.328154 -2.147034 -0.344391 14 6 0 1.103075 -1.220152 0.176917 15 1 0 1.112801 -1.300343 1.260769 16 1 0 1.328147 -2.147042 -0.344374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4421999 3.5680887 2.2807086 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1566653042 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\mts110\My Documents\Chemistry\Lab Work Yr 3\Module 3\Cope Rearrangement\Energies\MS_boat_ts_OPT_FREQ_6-31Gd.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19758019. SCF Done: E(RB3LYP) = -234.543093038 A.U. after 1 cycles Convg = 0.1463D-08 -V/T = 2.0102 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.35D+01 7.96D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.76D-08 6.27D-05. 18 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.10D-14 4.37D-08. Inverted reduced A of dimension 261 with in-core refinement. Isotropic polarizability for W= 0.000000 69.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18443 -10.18443 -10.18443 -10.18443 -10.17264 Alpha occ. eigenvalues -- -10.17262 -0.79550 -0.75756 -0.68441 -0.63886 Alpha occ. eigenvalues -- -0.56261 -0.52544 -0.47616 -0.44912 -0.43520 Alpha occ. eigenvalues -- -0.39883 -0.37908 -0.36757 -0.35433 -0.34037 Alpha occ. eigenvalues -- -0.33397 -0.22870 -0.21272 Alpha virt. eigenvalues -- 0.00173 0.00849 0.09661 0.11580 0.12927 Alpha virt. eigenvalues -- 0.13499 0.14033 0.17726 0.18741 0.19108 Alpha virt. eigenvalues -- 0.19581 0.23227 0.23469 0.26874 0.32840 Alpha virt. eigenvalues -- 0.36270 0.40853 0.48514 0.49957 0.54637 Alpha virt. eigenvalues -- 0.55117 0.55850 0.58262 0.60938 0.62012 Alpha virt. eigenvalues -- 0.64531 0.64802 0.67155 0.70492 0.72818 Alpha virt. eigenvalues -- 0.78200 0.79565 0.83967 0.85406 0.87103 Alpha virt. eigenvalues -- 0.87696 0.88168 0.89971 0.91139 0.92630 Alpha virt. eigenvalues -- 0.94168 0.95475 0.98041 1.01379 1.09323 Alpha virt. eigenvalues -- 1.13664 1.21496 1.21878 1.27789 1.42534 Alpha virt. eigenvalues -- 1.52996 1.53127 1.53263 1.60709 1.64522 Alpha virt. eigenvalues -- 1.73579 1.78185 1.81257 1.86666 1.89401 Alpha virt. eigenvalues -- 1.96337 2.01950 2.05468 2.05784 2.06435 Alpha virt. eigenvalues -- 2.07104 2.13718 2.17962 2.25903 2.25977 Alpha virt. eigenvalues -- 2.30135 2.31336 2.35457 2.50908 2.51901 Alpha virt. eigenvalues -- 2.56674 2.58143 2.76021 2.81150 2.85086 Alpha virt. eigenvalues -- 2.89330 4.11767 4.27094 4.29068 4.38722 Alpha virt. eigenvalues -- 4.42739 4.53559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092663 0.370468 0.364837 0.107737 -0.007195 -0.013128 2 H 0.370468 0.575639 -0.041536 -0.013128 0.000863 -0.003868 3 H 0.364837 -0.041536 0.567529 -0.007195 -0.001475 0.000863 4 C 0.107737 -0.013128 -0.007195 5.092663 0.364837 0.370468 5 H -0.007195 0.000863 -0.001475 0.364837 0.567529 -0.041536 6 H -0.013128 -0.003868 0.000863 0.370468 -0.041536 0.575639 7 C -0.023343 -0.001342 0.000375 0.566540 -0.025868 -0.035402 8 H 0.000339 -0.000052 0.000054 -0.054238 -0.007039 0.005751 9 C 0.566540 -0.035402 -0.025868 -0.023343 0.000375 -0.001342 10 H -0.054238 0.005751 -0.007039 0.000339 0.000054 -0.000052 11 C -0.021206 0.001183 0.000207 -0.042817 0.005212 -0.008933 12 H 0.001183 -0.000174 -0.000008 -0.008933 -0.000054 0.004999 13 H 0.000207 -0.000008 -0.000002 0.005212 -0.000208 -0.000054 14 C -0.042817 -0.008933 0.005212 -0.021205 0.000207 0.001183 15 H -0.008933 0.004999 -0.000054 0.001183 -0.000008 -0.000174 16 H 0.005212 -0.000054 -0.000208 0.000207 -0.000002 -0.000008 7 8 9 10 11 12 1 C -0.023343 0.000339 0.566540 -0.054238 -0.021206 0.001183 2 H -0.001342 -0.000052 -0.035402 0.005751 0.001183 -0.000174 3 H 0.000375 0.000054 -0.025868 -0.007039 0.000207 -0.000008 4 C 0.566540 -0.054238 -0.023343 0.000339 -0.042817 -0.008933 5 H -0.025868 -0.007039 0.000375 0.000054 0.005212 -0.000054 6 H -0.035402 0.005751 -0.001342 -0.000052 -0.008933 0.004999 7 C 4.723900 0.377114 -0.041609 -0.001130 0.566540 -0.035402 8 H 0.377114 0.617650 -0.001130 -0.000315 -0.054238 0.005751 9 C -0.041609 -0.001130 4.723900 0.377114 -0.023343 -0.001342 10 H -0.001130 -0.000315 0.377114 0.617650 0.000339 -0.000052 11 C 0.566540 -0.054238 -0.023343 0.000339 5.092663 0.370468 12 H -0.035402 0.005751 -0.001342 -0.000052 0.370468 0.575639 13 H -0.025868 -0.007039 0.000375 0.000054 0.364837 -0.041536 14 C -0.023343 0.000339 0.566540 -0.054238 0.107737 -0.013128 15 H -0.001342 -0.000052 -0.035402 0.005751 -0.013128 -0.003868 16 H 0.000375 0.000054 -0.025868 -0.007039 -0.007195 0.000863 13 14 15 16 1 C 0.000207 -0.042817 -0.008933 0.005212 2 H -0.000008 -0.008933 0.004999 -0.000054 3 H -0.000002 0.005212 -0.000054 -0.000208 4 C 0.005212 -0.021205 0.001183 0.000207 5 H -0.000208 0.000207 -0.000008 -0.000002 6 H -0.000054 0.001183 -0.000174 -0.000008 7 C -0.025868 -0.023343 -0.001342 0.000375 8 H -0.007039 0.000339 -0.000052 0.000054 9 C 0.000375 0.566540 -0.035402 -0.025868 10 H 0.000054 -0.054238 0.005751 -0.007039 11 C 0.364837 0.107737 -0.013128 -0.007195 12 H -0.041536 -0.013128 -0.003868 0.000863 13 H 0.567529 -0.007195 0.000863 -0.001475 14 C -0.007195 5.092663 0.370468 0.364837 15 H 0.000863 0.370468 0.575639 -0.041536 16 H -0.001475 0.364837 -0.041536 0.567529 Mulliken atomic charges: 1 1 C -0.338327 2 H 0.145593 3 H 0.144307 4 C -0.338327 5 H 0.144307 6 H 0.145593 7 C -0.020196 8 H 0.117049 9 C -0.020196 10 H 0.117049 11 C -0.338327 12 H 0.145593 13 H 0.144307 14 C -0.338327 15 H 0.145593 16 H 0.144307 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048427 4 C -0.048427 7 C 0.096853 9 C 0.096853 11 C -0.048427 14 C -0.048427 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081500 2 H -0.013912 3 H -0.008562 4 C 0.081501 5 H -0.008562 6 H -0.013912 7 C -0.122209 8 H 0.004157 9 C -0.122209 10 H 0.004157 11 C 0.081500 12 H -0.013912 13 H -0.008562 14 C 0.081501 15 H -0.013913 16 H -0.008562 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.059026 2 H 0.000000 3 H 0.000000 4 C 0.059027 5 H 0.000000 6 H 0.000000 7 C -0.118053 8 H 0.000000 9 C -0.118053 10 H 0.000000 11 C 0.059026 12 H 0.000000 13 H 0.000000 14 C 0.059027 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.4628 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0614 Tot= 0.0614 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4870 YY= -35.5679 ZZ= -35.6119 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5981 YY= 2.3211 ZZ= 2.2771 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0003 ZZZ= 1.2147 XYY= 0.0000 XXY= 0.0002 XXZ= -2.5280 XZZ= 0.0000 YZZ= -0.0003 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.0308 YYYY= -319.1227 ZZZZ= -94.8283 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= -0.0074 ZZZX= 0.0000 ZZZY= -0.0079 XXYY= -119.4666 XXZZ= -79.0002 YYZZ= -70.2654 XXYZ= -0.0028 YYXZ= 0.0000 ZZXY= 0.0001 N-N= 2.251566653042D+02 E-N=-9.924608303612D+02 KE= 2.321695357190D+02 Exact polarizability: 72.786 0.000 80.957 0.000 0.002 55.245 Approx polarizability: 124.857 0.000 140.124 0.000 0.004 81.669 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -530.5700 -8.0862 -0.0010 -0.0007 -0.0006 15.1621 Low frequencies --- 17.3753 135.5545 261.8481 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -530.5700 135.4995 261.8481 Red. masses -- 9.1596 2.2434 6.7734 Frc consts -- 1.5192 0.0243 0.2736 IR Inten -- 0.3346 0.0000 0.2882 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.03 -0.01 -0.01 -0.04 0.16 -0.35 -0.01 -0.01 2 1 -0.15 -0.04 -0.02 -0.11 -0.22 0.17 -0.14 0.02 -0.01 3 1 0.20 0.01 -0.02 0.04 0.04 0.33 -0.28 -0.02 -0.01 4 6 -0.43 -0.03 -0.01 -0.01 0.04 -0.16 0.35 -0.01 -0.01 5 1 -0.20 0.01 -0.02 0.04 -0.04 -0.33 0.28 -0.02 -0.01 6 1 0.15 -0.04 -0.02 -0.11 0.22 -0.17 0.14 0.02 -0.01 7 6 0.00 0.06 0.00 0.00 -0.04 0.00 0.14 0.00 0.03 8 1 0.00 0.02 0.00 0.00 -0.19 0.00 0.20 0.00 0.01 9 6 0.00 0.06 0.00 0.00 0.04 0.00 -0.14 0.00 0.03 10 1 0.00 0.02 0.00 0.00 0.19 0.00 -0.20 0.00 0.01 11 6 0.43 -0.03 0.01 0.01 0.04 0.16 0.35 0.01 -0.01 12 1 -0.15 -0.04 0.02 0.11 0.22 0.17 0.14 -0.02 -0.01 13 1 0.20 0.01 0.02 -0.04 -0.04 0.33 0.28 0.02 -0.01 14 6 -0.43 -0.03 0.01 0.01 -0.04 -0.16 -0.35 0.01 -0.01 15 1 0.15 -0.04 0.02 0.11 -0.22 -0.17 -0.14 -0.02 -0.01 16 1 -0.20 0.01 0.02 -0.04 0.04 -0.33 -0.28 0.02 -0.01 4 5 6 A A A Frequencies -- 339.4043 384.9938 401.5321 Red. masses -- 4.4919 2.0937 1.7248 Frc consts -- 0.3049 0.1828 0.1638 IR Inten -- 0.0000 6.3207 1.9708 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.16 0.05 -0.07 0.00 -0.09 -0.02 -0.09 0.03 2 1 0.21 0.16 0.05 -0.25 0.06 -0.09 -0.08 -0.37 0.05 3 1 0.24 0.15 0.04 -0.02 0.00 -0.08 0.02 0.04 0.28 4 6 0.21 -0.16 -0.05 -0.07 0.00 0.09 -0.02 0.09 -0.03 5 1 0.24 -0.15 -0.04 -0.02 0.00 0.08 0.02 -0.04 -0.28 6 1 0.21 -0.16 -0.05 -0.25 -0.06 0.09 -0.08 0.37 -0.05 7 6 0.00 -0.13 0.00 0.15 0.00 -0.01 0.03 0.00 0.12 8 1 0.00 -0.17 0.00 0.53 0.00 -0.08 0.11 0.00 0.10 9 6 0.00 0.13 0.00 0.15 0.00 0.01 0.03 0.00 -0.12 10 1 0.00 0.17 0.00 0.53 0.00 0.08 0.11 0.00 -0.10 11 6 -0.21 -0.16 0.05 -0.07 0.00 0.09 -0.02 -0.09 -0.03 12 1 -0.21 -0.16 0.05 -0.25 0.06 0.09 -0.08 -0.37 -0.05 13 1 -0.24 -0.15 0.04 -0.02 0.00 0.08 0.02 0.04 -0.28 14 6 -0.21 0.16 -0.05 -0.07 0.00 -0.09 -0.02 0.09 0.03 15 1 -0.21 0.16 -0.05 -0.25 -0.06 -0.09 -0.08 0.37 0.05 16 1 -0.24 0.15 -0.04 -0.02 0.00 -0.08 0.02 -0.04 0.28 7 8 9 A A A Frequencies -- 404.0466 437.1641 747.6048 Red. masses -- 2.0927 1.8405 1.4066 Frc consts -- 0.2013 0.2072 0.4632 IR Inten -- 0.1493 0.0659 0.0133 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.05 0.03 0.09 -0.02 0.00 0.03 -0.01 2 1 0.17 -0.19 0.06 0.11 0.32 -0.04 -0.22 -0.08 -0.01 3 1 -0.07 0.02 0.12 -0.01 -0.03 -0.25 0.38 0.02 0.13 4 6 -0.04 -0.04 0.05 -0.03 0.09 -0.02 0.00 0.03 -0.01 5 1 0.07 0.02 0.12 0.01 -0.03 -0.25 -0.38 0.02 0.13 6 1 -0.17 -0.19 0.06 -0.11 0.32 -0.04 0.22 -0.08 -0.01 7 6 0.16 0.00 -0.12 0.12 0.00 0.08 0.13 0.00 0.00 8 1 0.49 0.00 -0.17 0.30 0.00 0.05 -0.23 0.00 0.06 9 6 -0.16 0.00 -0.12 -0.12 0.00 0.08 -0.13 0.00 0.00 10 1 -0.49 0.00 -0.17 -0.30 0.00 0.05 0.23 0.00 0.06 11 6 -0.04 0.04 0.05 -0.03 -0.09 -0.02 0.00 -0.03 -0.01 12 1 -0.17 0.19 0.06 -0.11 -0.32 -0.04 0.22 0.08 -0.01 13 1 0.07 -0.02 0.12 0.01 0.03 -0.25 -0.38 -0.02 0.13 14 6 0.04 0.04 0.05 0.03 -0.09 -0.02 0.00 -0.03 -0.01 15 1 0.17 0.19 0.06 0.11 -0.32 -0.04 -0.22 0.08 -0.01 16 1 -0.07 -0.02 0.12 -0.01 0.03 -0.25 0.38 -0.02 0.13 10 11 12 A A A Frequencies -- 769.5267 783.2827 831.8090 Red. masses -- 1.4515 1.1066 1.0966 Frc consts -- 0.5064 0.4000 0.4470 IR Inten -- 39.7866 1.7052 23.3133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 2 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 3 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 5 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 6 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 7 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 8 1 -0.35 0.00 0.08 0.00 0.06 0.00 0.00 -0.07 0.00 9 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 10 1 -0.35 0.00 -0.08 0.00 0.06 0.00 0.00 -0.07 0.00 11 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 12 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 13 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 14 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 15 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 16 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 13 14 15 A A A Frequencies -- 865.0276 960.7020 982.0033 Red. masses -- 1.1891 1.0634 1.2359 Frc consts -- 0.5242 0.5783 0.7022 IR Inten -- 0.0000 0.0000 2.4293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01 2 1 0.29 0.16 0.04 0.22 -0.28 -0.01 0.28 -0.02 0.00 3 1 -0.30 -0.08 -0.17 -0.20 0.17 0.16 0.35 -0.02 0.07 4 6 0.00 0.02 -0.06 0.01 -0.01 0.03 0.04 0.02 -0.01 5 1 -0.30 0.08 0.17 -0.20 -0.17 -0.16 -0.35 -0.02 0.07 6 1 0.29 -0.16 -0.04 0.22 0.28 0.01 -0.28 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 0.01 8 1 0.00 -0.11 0.00 0.00 0.22 0.00 0.28 0.00 -0.06 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.01 10 1 0.00 0.11 0.00 0.00 -0.22 0.00 -0.28 0.00 -0.06 11 6 0.00 0.02 0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 12 1 -0.29 -0.16 0.04 -0.22 0.28 -0.01 -0.28 0.02 0.00 13 1 0.30 0.08 -0.17 0.20 -0.17 0.16 -0.35 0.02 0.07 14 6 0.00 -0.02 -0.06 -0.01 0.01 0.03 -0.04 -0.02 -0.01 15 1 -0.29 0.16 -0.04 -0.22 -0.28 0.01 0.28 0.02 0.00 16 1 0.30 -0.08 0.17 0.20 0.17 -0.16 0.35 0.02 0.07 16 17 18 A A A Frequencies -- 989.4797 1013.1399 1020.3280 Red. masses -- 1.0830 1.3885 1.2413 Frc consts -- 0.6247 0.8397 0.7614 IR Inten -- 0.0936 0.2411 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 -0.07 -0.04 -0.01 0.07 -0.01 0.00 2 1 -0.24 0.27 0.01 0.25 -0.01 -0.01 -0.36 0.01 -0.01 3 1 0.16 -0.17 -0.16 0.37 -0.15 -0.03 -0.33 0.07 -0.03 4 6 0.01 -0.02 0.03 -0.07 0.04 0.01 0.07 0.01 0.00 5 1 -0.16 -0.17 -0.16 0.37 0.15 0.03 -0.33 -0.07 0.03 6 1 0.24 0.27 0.01 0.25 0.01 0.01 -0.36 -0.01 0.01 7 6 0.00 0.00 0.00 0.05 0.00 -0.04 0.00 0.01 0.00 8 1 0.00 0.27 0.00 -0.20 0.00 0.01 0.00 0.01 0.00 9 6 0.00 0.00 0.00 0.05 0.00 0.04 0.00 -0.01 0.00 10 1 0.00 0.27 0.00 -0.20 0.00 -0.01 0.00 -0.01 0.00 11 6 -0.01 -0.02 -0.03 -0.07 -0.04 0.01 -0.07 0.01 0.00 12 1 -0.24 0.27 -0.01 0.25 -0.01 0.01 0.36 -0.01 -0.01 13 1 0.16 -0.17 0.16 0.37 -0.15 0.03 0.33 -0.07 -0.03 14 6 0.01 -0.02 -0.03 -0.07 0.04 -0.01 -0.07 -0.01 0.00 15 1 0.24 0.27 -0.01 0.25 0.01 -0.01 0.36 0.01 0.01 16 1 -0.16 -0.17 0.16 0.37 0.15 -0.03 0.33 0.07 0.03 19 20 21 A A A Frequencies -- 1037.4458 1040.7834 1080.0813 Red. masses -- 1.4368 1.4141 1.3453 Frc consts -- 0.9112 0.9025 0.9246 IR Inten -- 0.1730 42.6140 0.0340 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.02 0.01 -0.08 0.03 0.01 -0.08 -0.01 2 1 -0.24 -0.08 0.00 0.20 0.07 0.01 -0.31 0.03 -0.03 3 1 -0.11 0.25 0.21 -0.13 -0.18 -0.20 0.13 -0.16 -0.10 4 6 -0.01 0.09 -0.02 0.01 0.08 -0.03 -0.01 -0.08 -0.01 5 1 0.11 0.25 0.21 -0.13 0.18 0.20 -0.13 -0.16 -0.10 6 1 0.24 -0.08 0.00 0.20 -0.07 -0.01 0.31 0.03 -0.03 7 6 -0.05 0.00 0.00 -0.06 0.00 0.01 -0.03 0.00 0.05 8 1 0.34 0.00 -0.07 0.45 0.00 -0.09 0.43 0.00 -0.03 9 6 0.05 0.00 0.00 -0.06 0.00 -0.01 0.03 0.00 0.05 10 1 -0.34 0.00 -0.07 0.45 0.00 0.09 -0.43 0.00 -0.03 11 6 -0.01 -0.09 -0.02 0.01 -0.08 -0.03 -0.01 0.08 -0.01 12 1 0.24 0.08 0.00 0.20 0.07 -0.01 0.31 -0.03 -0.03 13 1 0.11 -0.25 0.21 -0.13 -0.18 0.20 -0.13 0.16 -0.10 14 6 0.01 -0.09 -0.02 0.01 0.08 0.03 0.01 0.08 -0.01 15 1 -0.24 0.08 0.00 0.20 -0.07 0.01 -0.31 -0.03 -0.03 16 1 -0.11 -0.25 0.21 -0.13 0.18 -0.20 0.13 0.16 -0.10 22 23 24 A A A Frequencies -- 1081.3804 1284.8682 1286.6647 Red. masses -- 1.3304 1.3793 2.1733 Frc consts -- 0.9166 1.3416 2.1198 IR Inten -- 7.2712 0.8683 0.2263 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 -0.03 0.04 0.09 2 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 -0.04 0.43 0.07 3 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 0.12 -0.02 0.02 4 6 0.04 0.08 0.00 0.01 -0.04 -0.05 -0.03 -0.04 -0.09 5 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 0.12 0.02 -0.02 6 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 -0.04 -0.43 -0.07 7 6 0.00 0.00 -0.01 0.00 0.09 0.00 0.05 0.00 0.17 8 1 -0.28 0.00 0.03 0.00 0.56 0.00 0.06 0.00 0.18 9 6 0.00 0.00 0.01 0.00 0.09 0.00 0.05 0.00 -0.17 10 1 -0.28 0.00 -0.03 0.00 0.56 0.00 0.06 0.00 -0.18 11 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 -0.03 0.04 -0.09 12 1 -0.37 0.09 0.02 0.18 -0.21 0.04 -0.04 0.43 -0.07 13 1 0.06 -0.18 0.16 0.06 -0.07 0.06 0.12 -0.02 -0.02 14 6 0.04 0.08 0.00 0.01 -0.04 0.05 -0.03 -0.04 0.09 15 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 -0.04 -0.43 0.07 16 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 0.12 0.02 0.02 25 26 27 A A A Frequencies -- 1293.9477 1305.2668 1447.7157 Red. masses -- 2.0191 1.2587 1.3209 Frc consts -- 1.9918 1.2635 1.6311 IR Inten -- 0.5651 0.0000 3.9939 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.09 -0.02 0.04 0.05 -0.01 -0.01 0.03 2 1 0.16 -0.41 -0.06 -0.04 0.19 0.05 -0.02 -0.20 0.03 3 1 -0.09 0.04 0.01 0.01 0.03 0.05 0.06 -0.20 -0.27 4 6 -0.02 -0.02 -0.09 -0.02 -0.04 -0.05 0.01 -0.01 0.03 5 1 0.09 0.04 0.01 0.01 -0.03 -0.05 -0.06 -0.20 -0.27 6 1 -0.16 -0.41 -0.06 -0.04 -0.19 -0.05 0.02 -0.20 0.03 7 6 0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 8 1 0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 6 -0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 10 1 -0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 11 6 -0.02 0.02 -0.09 0.02 -0.04 0.05 -0.01 -0.01 -0.03 12 1 -0.16 0.41 -0.06 0.04 -0.19 0.05 -0.02 -0.20 -0.03 13 1 0.09 -0.04 0.01 -0.01 -0.03 0.05 0.06 -0.20 0.27 14 6 0.02 0.02 -0.09 0.02 0.04 -0.05 0.01 -0.01 -0.03 15 1 0.16 0.41 -0.06 0.04 0.19 -0.05 0.02 -0.20 -0.03 16 1 -0.09 -0.04 0.01 -0.01 0.03 -0.05 -0.06 -0.20 0.27 28 29 30 A A A Frequencies -- 1460.1284 1542.4748 1556.7164 Red. masses -- 1.1880 1.3406 1.2923 Frc consts -- 1.4923 1.8793 1.8451 IR Inten -- 0.0000 0.3413 5.4688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 2 1 0.05 0.28 -0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 3 1 -0.03 0.19 0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 4 6 -0.01 0.01 0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 5 1 -0.03 -0.19 -0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 6 1 0.05 -0.28 0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 7 6 0.00 0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 8 1 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 9 6 0.00 -0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 10 1 0.00 0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 11 6 0.01 0.01 -0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 12 1 -0.05 -0.28 -0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 13 1 0.03 -0.20 0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 14 6 0.01 -0.01 0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 15 1 -0.05 0.28 0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 16 1 0.03 0.20 -0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 31 32 33 A A A Frequencies -- 1575.2068 1639.2496 3134.8397 Red. masses -- 1.8789 3.4702 1.0844 Frc consts -- 2.7468 5.4941 6.2785 IR Inten -- 0.2016 0.0000 8.5986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.09 -0.03 0.02 -0.14 -0.04 0.00 0.01 0.00 2 1 0.09 0.33 -0.06 0.02 0.29 -0.09 0.00 0.00 -0.03 3 1 0.05 0.05 0.26 0.01 -0.01 0.20 -0.02 -0.10 0.06 4 6 0.01 -0.09 -0.03 0.02 0.14 0.04 0.00 -0.01 0.00 5 1 -0.05 0.05 0.26 0.01 0.01 -0.20 -0.02 0.10 -0.06 6 1 -0.09 0.33 -0.06 0.02 -0.29 0.09 0.00 0.00 0.03 7 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 -0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 0.67 9 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 0.06 10 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 -0.67 11 6 -0.01 -0.09 0.03 -0.02 0.14 -0.04 0.00 0.01 0.00 12 1 0.09 0.33 0.06 -0.02 -0.29 -0.09 0.00 0.00 0.03 13 1 0.05 0.05 -0.26 -0.01 0.01 0.20 -0.02 -0.10 -0.06 14 6 0.01 -0.09 0.03 -0.02 -0.14 0.04 0.00 -0.01 0.00 15 1 -0.09 0.33 0.06 -0.02 0.29 0.09 0.00 0.00 -0.03 16 1 -0.05 0.05 -0.26 -0.01 -0.01 -0.20 -0.02 0.10 0.06 34 35 36 A A A Frequencies -- 3138.0443 3147.7727 3151.7387 Red. masses -- 1.0856 1.0583 1.0615 Frc consts -- 6.2986 6.1780 6.2124 IR Inten -- 33.3452 0.0000 10.6992 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 2 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 3 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 5 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 6 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 7 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 9 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 10 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 11 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 12 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 13 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 14 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 15 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 16 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 37 38 39 A A A Frequencies -- 3157.2691 3162.8938 3226.1214 Red. masses -- 1.0553 1.0596 1.1165 Frc consts -- 6.1977 6.2454 6.8468 IR Inten -- 31.5339 5.3153 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 0.03 -0.04 2 1 0.00 0.02 0.37 0.01 -0.02 -0.36 0.00 0.03 0.31 3 1 0.07 0.29 -0.17 -0.06 -0.28 0.17 -0.08 -0.33 0.19 4 6 0.01 -0.03 -0.02 0.00 0.03 0.02 0.01 -0.03 0.04 5 1 -0.07 0.29 -0.17 0.06 -0.28 0.17 -0.08 0.33 -0.19 6 1 0.00 0.02 0.37 -0.01 -0.02 -0.36 0.00 -0.03 -0.31 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.02 0.00 0.10 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 11 6 -0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 -0.03 -0.04 12 1 0.00 0.02 -0.37 -0.01 0.02 -0.36 0.00 -0.03 0.31 13 1 0.07 0.29 0.17 0.06 0.28 0.17 0.08 0.33 0.19 14 6 0.01 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.03 0.04 15 1 0.00 0.02 -0.37 0.01 0.02 -0.36 0.00 0.03 -0.31 16 1 -0.07 0.29 0.17 -0.06 0.28 0.17 0.08 -0.33 -0.19 40 41 42 A A A Frequencies -- 3227.2110 3237.4399 3241.2083 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8456 6.8843 6.8972 IR Inten -- 1.2106 14.6173 48.4201 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 2 1 0.00 -0.03 -0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 3 1 0.07 0.33 -0.18 -0.07 -0.31 0.17 0.07 0.30 -0.17 4 6 -0.01 0.03 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 5 1 0.07 -0.33 0.18 0.07 -0.31 0.17 -0.07 0.30 -0.17 6 1 0.00 0.03 0.31 0.00 0.03 0.34 0.00 -0.03 -0.34 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 8 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 11 6 -0.01 -0.03 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 12 1 0.00 -0.03 0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 13 1 0.07 0.33 0.18 -0.07 -0.31 -0.17 -0.07 -0.30 -0.17 14 6 -0.01 0.03 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 15 1 0.00 0.03 -0.31 0.00 0.03 -0.34 0.00 0.03 -0.34 16 1 0.07 -0.33 -0.18 0.07 -0.31 -0.17 0.07 -0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 406.27195 505.80055 791.30724 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00007 Z 0.00000 0.00007 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17124 0.10946 Rotational constants (GHZ): 4.44220 3.56809 2.28071 1 imaginary frequencies ignored. Zero-point vibrational energy 369549.6 (Joules/Mol) 88.32446 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.95 376.74 488.33 553.92 577.71 (Kelvin) 581.33 628.98 1075.64 1107.18 1126.97 1196.79 1244.58 1382.23 1412.88 1423.64 1457.68 1468.02 1492.65 1497.45 1553.99 1555.86 1848.64 1851.22 1861.70 1877.99 2082.94 2100.80 2219.27 2239.76 2266.37 2358.51 4510.33 4514.94 4528.94 4534.64 4542.60 4550.69 4641.66 4643.23 4657.95 4663.37 Zero-point correction= 0.140754 (Hartree/Particle) Thermal correction to Energy= 0.147088 Thermal correction to Enthalpy= 0.148032 Thermal correction to Gibbs Free Energy= 0.111345 Sum of electronic and zero-point Energies= -234.402339 Sum of electronic and thermal Energies= -234.396005 Sum of electronic and thermal Enthalpies= -234.395061 Sum of electronic and thermal Free Energies= -234.431748 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.299 24.516 77.214 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.521 18.554 11.496 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.649 Vibration 3 0.719 1.597 1.215 Vibration 4 0.754 1.502 1.019 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.461 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.609602D-51 -51.214954 -117.926789 Total V=0 0.336705D+14 13.527250 31.147644 Vib (Bot) 0.144488D-63 -63.840168 -146.997419 Vib (Bot) 1 0.150243D+01 0.176795 0.407085 Vib (Bot) 2 0.741096D+00 -0.130125 -0.299625 Vib (Bot) 3 0.547297D+00 -0.261777 -0.602764 Vib (Bot) 4 0.467986D+00 -0.329767 -0.759317 Vib (Bot) 5 0.443392D+00 -0.353212 -0.813300 Vib (Bot) 6 0.439818D+00 -0.356727 -0.821395 Vib (Bot) 7 0.396329D+00 -0.401944 -0.925511 Vib (V=0) 0.798060D+01 0.902035 2.077013 Vib (V=0) 1 0.208345D+01 0.318782 0.734023 Vib (V=0) 2 0.139399D+01 0.144261 0.332172 Vib (V=0) 3 0.124131D+01 0.093879 0.216164 Vib (V=0) 4 0.118484D+01 0.073661 0.169611 Vib (V=0) 5 0.116828D+01 0.067547 0.155532 Vib (V=0) 6 0.116591D+01 0.066666 0.153504 Vib (V=0) 7 0.113803D+01 0.056152 0.129295 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144350D+06 5.159417 11.879997 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010677 0.000008284 0.000009539 2 1 -0.000006366 0.000001230 -0.000008395 3 1 -0.000008558 0.000002174 -0.000000244 4 6 0.000010659 0.000008343 0.000009512 5 1 0.000008566 0.000002200 -0.000000300 6 1 0.000006351 0.000001157 -0.000008394 7 6 0.000015720 -0.000000063 -0.000018263 8 1 -0.000002304 0.000000022 0.000016465 9 6 -0.000015720 -0.000000065 -0.000018262 10 1 0.000002304 0.000000025 0.000016465 11 6 0.000010424 -0.000008442 0.000010053 12 1 0.000006292 -0.000001252 -0.000008573 13 1 0.000008745 -0.000001953 -0.000000500 14 6 -0.000010405 -0.000008503 0.000010024 15 1 -0.000006278 -0.000001179 -0.000008573 16 1 -0.000008754 -0.000001979 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018263 RMS 0.000008654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016617 RMS 0.000003591 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01495 0.00192 0.00354 0.00500 0.00608 Eigenvalues --- 0.01027 0.01124 0.01223 0.01353 0.01395 Eigenvalues --- 0.01431 0.01546 0.01559 0.01603 0.02098 Eigenvalues --- 0.02296 0.03136 0.04303 0.05524 0.05791 Eigenvalues --- 0.07579 0.07585 0.08224 0.08688 0.08800 Eigenvalues --- 0.09503 0.09554 0.09595 0.26584 0.27176 Eigenvalues --- 0.27247 0.27300 0.27816 0.28278 0.30232 Eigenvalues --- 0.31002 0.34389 0.34847 0.35592 0.36701 Eigenvalues --- 0.38197 0.50518 Eigenvectors required to have negative eigenvalues: R3 R19 R8 R4 R23 1 0.33994 -0.33993 0.23877 0.23877 -0.23877 R21 R5 R20 R7 R22 1 -0.23877 0.13677 -0.13677 0.13677 -0.13677 Angle between quadratic step and forces= 65.61 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017203 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R2 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R3 4.16903 0.00001 0.00000 0.00119 0.00119 4.17022 R4 5.01463 0.00001 0.00000 0.00118 0.00118 5.01581 R5 4.66395 0.00000 0.00000 0.00085 0.00085 4.66480 R6 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R7 4.66395 0.00000 0.00000 0.00086 0.00086 4.66480 R8 5.01463 0.00001 0.00000 0.00118 0.00118 5.01581 R9 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R10 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R11 2.63286 -0.00001 0.00000 -0.00004 -0.00004 2.63281 R12 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R13 5.39841 0.00001 0.00000 0.00054 0.00054 5.39896 R14 2.63286 -0.00001 0.00000 -0.00005 -0.00005 2.63281 R15 2.06198 -0.00002 0.00000 -0.00005 -0.00005 2.06192 R16 2.63286 -0.00001 0.00000 -0.00004 -0.00004 2.63281 R17 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R18 2.05410 0.00000 0.00000 0.00000 0.00000 2.05409 R19 4.16903 0.00001 0.00000 0.00119 0.00119 4.17022 R20 4.66395 0.00000 0.00000 0.00085 0.00085 4.66480 R21 5.01463 0.00001 0.00000 0.00119 0.00119 5.01582 R22 4.66395 0.00000 0.00000 0.00085 0.00085 4.66480 R23 5.01463 0.00001 0.00000 0.00119 0.00119 5.01582 R24 2.05386 -0.00001 0.00000 -0.00003 -0.00003 2.05384 R25 2.05409 0.00000 0.00000 0.00000 0.00000 2.05409 A1 1.99707 0.00000 0.00000 0.00005 0.00005 1.99713 A2 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A3 1.12375 0.00000 0.00000 -0.00001 -0.00001 1.12374 A4 2.07585 0.00000 0.00000 0.00003 0.00003 2.07589 A5 1.36704 0.00000 0.00000 0.00016 0.00016 1.36721 A6 1.94853 0.00000 0.00000 0.00003 0.00003 1.94856 A7 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A8 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A9 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A10 2.02284 0.00000 0.00000 -0.00018 -0.00018 2.02267 A11 2.00822 0.00000 0.00000 -0.00015 -0.00015 2.00807 A12 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A13 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A14 1.94852 0.00000 0.00000 0.00004 0.00004 1.94856 A15 1.12376 0.00000 0.00000 -0.00002 -0.00002 1.12374 A16 2.00823 0.00000 0.00000 -0.00016 -0.00016 2.00807 A17 1.36704 0.00000 0.00000 0.00016 0.00016 1.36721 A18 1.75009 0.00000 0.00000 -0.00014 -0.00014 1.74995 A19 2.02284 0.00000 0.00000 -0.00017 -0.00017 2.02267 A20 1.99707 0.00000 0.00000 0.00005 0.00005 1.99713 A21 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A22 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A23 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A24 1.33515 0.00000 0.00000 0.00012 0.00012 1.33528 A25 2.13398 -0.00001 0.00000 0.00004 0.00004 2.13401 A26 1.74250 0.00000 0.00000 0.00006 0.00006 1.74256 A27 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A28 1.33515 0.00000 0.00000 0.00012 0.00012 1.33528 A29 1.33515 0.00000 0.00000 0.00012 0.00012 1.33528 A30 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A31 2.13398 -0.00001 0.00000 0.00004 0.00004 2.13401 A32 1.74250 0.00000 0.00000 0.00006 0.00006 1.74256 A33 1.33515 0.00000 0.00000 0.00012 0.00012 1.33528 A34 2.04455 0.00000 0.00000 0.00004 0.00004 2.04459 A35 2.07585 0.00000 0.00000 0.00003 0.00003 2.07589 A36 2.08958 0.00000 0.00000 0.00001 0.00001 2.08959 A37 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A38 2.00822 0.00000 0.00000 -0.00015 -0.00015 2.00807 A39 2.02285 0.00000 0.00000 -0.00018 -0.00018 2.02267 A40 1.99707 0.00000 0.00000 0.00005 0.00005 1.99713 A41 1.12376 0.00000 0.00000 -0.00002 -0.00002 1.12374 A42 1.75008 0.00000 0.00000 -0.00013 -0.00013 1.74995 A43 1.94853 0.00000 0.00000 0.00003 0.00003 1.94856 A44 1.36704 0.00000 0.00000 0.00017 0.00017 1.36721 A45 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A46 1.80644 0.00000 0.00000 -0.00012 -0.00012 1.80632 A47 2.00823 0.00000 0.00000 -0.00016 -0.00016 2.00807 A48 2.02284 0.00000 0.00000 -0.00017 -0.00017 2.02267 A49 2.07585 0.00000 0.00000 0.00004 0.00004 2.07589 A50 2.08959 0.00000 0.00000 0.00001 0.00001 2.08959 A51 0.72627 0.00000 0.00000 -0.00016 -0.00016 0.72611 A52 1.12376 0.00000 0.00000 -0.00002 -0.00002 1.12374 A53 1.94852 0.00000 0.00000 0.00004 0.00004 1.94856 A54 1.75009 0.00000 0.00000 -0.00014 -0.00014 1.74995 A55 1.36704 0.00000 0.00000 0.00017 0.00017 1.36721 A56 1.99707 0.00000 0.00000 0.00005 0.00005 1.99713 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 1.71456 0.00000 0.00000 -0.00020 -0.00020 1.71437 D3 -2.92339 0.00000 0.00000 -0.00008 -0.00008 -2.92347 D4 0.59442 0.00000 0.00000 -0.00044 -0.00044 0.59399 D5 -1.96308 0.00000 0.00000 0.00001 0.00001 -1.96307 D6 -0.31785 0.00000 0.00000 0.00013 0.00013 -0.31772 D7 -3.08322 0.00000 0.00000 -0.00023 -0.00023 -3.08345 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.64524 0.00000 0.00000 0.00011 0.00011 1.64535 D10 -1.12013 0.00000 0.00000 -0.00024 -0.00024 -1.12038 D11 -0.37406 0.00000 0.00000 0.00012 0.00012 -0.37394 D12 1.27117 0.00000 0.00000 0.00024 0.00024 1.27141 D13 -1.49420 0.00000 0.00000 -0.00012 -0.00012 -1.49432 D14 0.43462 0.00000 0.00000 -0.00013 -0.00013 0.43449 D15 2.07985 0.00000 0.00000 -0.00001 -0.00001 2.07984 D16 -0.68552 0.00000 0.00000 -0.00037 -0.00037 -0.68589 D17 -1.64523 0.00000 0.00000 -0.00012 -0.00012 -1.64535 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.12014 0.00000 0.00000 0.00024 0.00024 1.12038 D20 -2.07984 0.00000 0.00000 0.00000 0.00000 -2.07984 D21 -0.43461 0.00000 0.00000 0.00011 0.00011 -0.43449 D22 0.68553 0.00000 0.00000 0.00036 0.00036 0.68589 D23 -1.27116 0.00000 0.00000 -0.00025 -0.00025 -1.27141 D24 0.37407 0.00000 0.00000 -0.00013 -0.00013 0.37394 D25 1.49421 0.00000 0.00000 0.00011 0.00011 1.49432 D26 0.31785 0.00000 0.00000 -0.00013 -0.00013 0.31772 D27 1.96309 0.00000 0.00000 -0.00002 -0.00002 1.96307 D28 3.08322 0.00000 0.00000 0.00022 0.00022 3.08345 D29 2.92339 0.00000 0.00000 0.00008 0.00008 2.92347 D30 -1.71456 0.00000 0.00000 0.00019 0.00019 -1.71437 D31 -0.59442 0.00000 0.00000 0.00043 0.00043 -0.59399 D32 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D33 -2.02036 0.00000 0.00000 -0.00003 -0.00003 -2.02039 D34 2.24248 0.00000 0.00000 -0.00007 -0.00007 2.24240 D35 2.02034 0.00000 0.00000 0.00005 0.00005 2.02039 D36 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D37 -2.02036 0.00000 0.00000 -0.00003 -0.00003 -2.02039 D38 -2.24249 0.00000 0.00000 0.00009 0.00009 -2.24240 D39 2.02035 0.00000 0.00000 0.00005 0.00005 2.02039 D40 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D41 0.59443 0.00000 0.00000 -0.00044 -0.00044 0.59399 D42 -3.08322 0.00000 0.00000 -0.00023 -0.00023 -3.08345 D43 -1.12013 0.00000 0.00000 -0.00024 -0.00024 -1.12038 D44 -0.68552 0.00000 0.00000 -0.00037 -0.00037 -0.68589 D45 -1.49420 0.00000 0.00000 -0.00012 -0.00012 -1.49432 D46 -2.92339 0.00000 0.00000 -0.00008 -0.00008 -2.92347 D47 -0.31785 0.00000 0.00000 0.00013 0.00013 -0.31772 D48 1.64524 0.00000 0.00000 0.00011 0.00011 1.64535 D49 2.07985 0.00000 0.00000 -0.00001 -0.00001 2.07984 D50 1.27117 0.00000 0.00000 0.00024 0.00024 1.27141 D51 1.71456 0.00000 0.00000 -0.00020 -0.00020 1.71437 D52 -1.96308 0.00000 0.00000 0.00001 0.00001 -1.96307 D53 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D54 0.43462 0.00000 0.00000 -0.00013 -0.00013 0.43449 D55 -0.37406 0.00000 0.00000 0.00012 0.00012 -0.37394 D56 1.12014 0.00000 0.00000 0.00024 0.00024 1.12038 D57 0.68553 0.00000 0.00000 0.00036 0.00036 0.68589 D58 1.49421 0.00000 0.00000 0.00011 0.00011 1.49432 D59 -0.59442 0.00000 0.00000 0.00043 0.00043 -0.59399 D60 3.08322 0.00000 0.00000 0.00023 0.00023 3.08345 D61 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D62 -0.43461 0.00000 0.00000 0.00012 0.00012 -0.43449 D63 0.37407 0.00000 0.00000 -0.00013 -0.00013 0.37394 D64 -1.71456 0.00000 0.00000 0.00019 0.00019 -1.71437 D65 1.96308 0.00000 0.00000 -0.00002 -0.00002 1.96307 D66 -1.64523 0.00000 0.00000 -0.00012 -0.00012 -1.64535 D67 -2.07984 0.00000 0.00000 0.00000 0.00000 -2.07984 D68 -1.27116 0.00000 0.00000 -0.00025 -0.00025 -1.27141 D69 2.92339 0.00000 0.00000 0.00008 0.00008 2.92347 D70 0.31785 0.00000 0.00000 -0.00013 -0.00013 0.31772 D71 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000713 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-3.513003D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0869 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 2.2062 -DE/DX = 0.0 ! ! R4 R(1,5) 2.6536 -DE/DX = 0.0 ! ! R5 R(1,6) 2.4681 -DE/DX = 0.0 ! ! R6 R(1,9) 1.3932 -DE/DX = 0.0 ! ! R7 R(2,4) 2.4681 -DE/DX = 0.0 ! ! R8 R(3,4) 2.6536 -DE/DX = 0.0 ! ! R9 R(4,5) 1.087 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0869 -DE/DX = 0.0 ! ! R11 R(4,7) 1.3932 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0912 -DE/DX = 0.0 ! ! R13 R(7,9) 2.8567 -DE/DX = 0.0 ! ! R14 R(7,11) 1.3932 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0912 -DE/DX = 0.0 ! ! R16 R(9,14) 1.3932 -DE/DX = 0.0 ! ! R17 R(11,12) 1.0869 -DE/DX = 0.0 ! ! R18 R(11,13) 1.087 -DE/DX = 0.0 ! ! R19 R(11,14) 2.2062 -DE/DX = 0.0 ! ! R20 R(11,15) 2.4681 -DE/DX = 0.0 ! ! R21 R(11,16) 2.6536 -DE/DX = 0.0 ! ! R22 R(12,14) 2.4681 -DE/DX = 0.0 ! ! R23 R(13,14) 2.6536 -DE/DX = 0.0 ! ! R24 R(14,15) 1.0869 -DE/DX = 0.0 ! ! R25 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4239 -DE/DX = 0.0 ! ! A2 A(2,1,5) 100.2722 -DE/DX = 0.0 ! ! A3 A(2,1,6) 64.3864 -DE/DX = 0.0 ! ! A4 A(2,1,9) 118.9377 -DE/DX = 0.0 ! ! A5 A(3,1,5) 78.3258 -DE/DX = 0.0 ! ! A6 A(3,1,6) 111.6424 -DE/DX = 0.0 ! ! A7 A(3,1,9) 119.7243 -DE/DX = 0.0 ! ! A8 A(4,1,9) 103.5014 -DE/DX = 0.0 ! ! A9 A(5,1,6) 41.612 -DE/DX = 0.0 ! ! A10 A(5,1,9) 115.9005 -DE/DX = 0.0 ! ! A11 A(6,1,9) 115.0626 -DE/DX = 0.0 ! ! A12 A(1,4,7) 103.5014 -DE/DX = 0.0 ! ! A13 A(2,4,3) 41.612 -DE/DX = 0.0 ! ! A14 A(2,4,5) 111.6419 -DE/DX = 0.0 ! ! A15 A(2,4,6) 64.3865 -DE/DX = 0.0 ! ! A16 A(2,4,7) 115.063 -DE/DX = 0.0 ! ! A17 A(3,4,5) 78.3257 -DE/DX = 0.0 ! ! A18 A(3,4,6) 100.2727 -DE/DX = 0.0 ! ! A19 A(3,4,7) 115.9001 -DE/DX = 0.0 ! ! A20 A(5,4,6) 114.4239 -DE/DX = 0.0 ! ! A21 A(5,4,7) 119.7244 -DE/DX = 0.0 ! ! A22 A(6,4,7) 118.9376 -DE/DX = 0.0 ! ! A23 A(4,7,8) 117.1443 -DE/DX = 0.0 ! ! A24 A(4,7,9) 76.4986 -DE/DX = 0.0 ! ! A25 A(4,7,11) 122.2679 -DE/DX = 0.0 ! ! A26 A(8,7,9) 99.8382 -DE/DX = 0.0 ! ! A27 A(8,7,11) 117.1443 -DE/DX = 0.0 ! ! A28 A(9,7,11) 76.4985 -DE/DX = 0.0 ! ! A29 A(1,9,7) 76.4986 -DE/DX = 0.0 ! ! A30 A(1,9,10) 117.1443 -DE/DX = 0.0 ! ! A31 A(1,9,14) 122.2679 -DE/DX = 0.0 ! ! A32 A(7,9,10) 99.8382 -DE/DX = 0.0 ! ! A33 A(7,9,14) 76.4986 -DE/DX = 0.0 ! ! A34 A(10,9,14) 117.1443 -DE/DX = 0.0 ! ! A35 A(7,11,12) 118.9377 -DE/DX = 0.0 ! ! A36 A(7,11,13) 119.7244 -DE/DX = 0.0 ! ! A37 A(7,11,14) 103.5015 -DE/DX = 0.0 ! ! A38 A(7,11,15) 115.0626 -DE/DX = 0.0 ! ! A39 A(7,11,16) 115.9005 -DE/DX = 0.0 ! ! A40 A(12,11,13) 114.4238 -DE/DX = 0.0 ! ! A41 A(12,11,15) 64.3865 -DE/DX = 0.0 ! ! A42 A(12,11,16) 100.2723 -DE/DX = 0.0 ! ! A43 A(13,11,15) 111.6423 -DE/DX = 0.0 ! ! A44 A(13,11,16) 78.3257 -DE/DX = 0.0 ! ! A45 A(15,11,16) 41.612 -DE/DX = 0.0 ! ! A46 A(9,14,11) 103.5014 -DE/DX = 0.0 ! ! A47 A(9,14,12) 115.063 -DE/DX = 0.0 ! ! A48 A(9,14,13) 115.9001 -DE/DX = 0.0 ! ! A49 A(9,14,15) 118.9376 -DE/DX = 0.0 ! ! A50 A(9,14,16) 119.7244 -DE/DX = 0.0 ! ! A51 A(12,14,13) 41.612 -DE/DX = 0.0 ! ! A52 A(12,14,15) 64.3866 -DE/DX = 0.0 ! ! A53 A(12,14,16) 111.6418 -DE/DX = 0.0 ! ! A54 A(13,14,15) 100.2728 -DE/DX = 0.0 ! ! A55 A(13,14,16) 78.3256 -DE/DX = 0.0 ! ! A56 A(15,14,16) 114.4238 -DE/DX = 0.0 ! ! D1 D(9,1,4,7) -0.0005 -DE/DX = 0.0 ! ! D2 D(2,1,9,7) 98.2372 -DE/DX = 0.0 ! ! D3 D(2,1,9,10) -167.4979 -DE/DX = 0.0 ! ! D4 D(2,1,9,14) 34.058 -DE/DX = 0.0 ! ! D5 D(3,1,9,7) -112.4762 -DE/DX = 0.0 ! ! D6 D(3,1,9,10) -18.2112 -DE/DX = 0.0 ! ! D7 D(3,1,9,14) -176.6554 -DE/DX = 0.0 ! ! D8 D(4,1,9,7) 0.0002 -DE/DX = 0.0 ! ! D9 D(4,1,9,10) 94.2652 -DE/DX = 0.0 ! ! D10 D(4,1,9,14) -64.1789 -DE/DX = 0.0 ! ! D11 D(5,1,9,7) -21.4321 -DE/DX = 0.0 ! ! D12 D(5,1,9,10) 72.8328 -DE/DX = 0.0 ! ! D13 D(5,1,9,14) -85.6113 -DE/DX = 0.0 ! ! D14 D(6,1,9,7) 24.9017 -DE/DX = 0.0 ! ! D15 D(6,1,9,10) 119.1667 -DE/DX = 0.0 ! ! D16 D(6,1,9,14) -39.2775 -DE/DX = 0.0 ! ! D17 D(1,4,7,8) -94.2648 -DE/DX = 0.0 ! ! D18 D(1,4,7,9) 0.0002 -DE/DX = 0.0 ! ! D19 D(1,4,7,11) 64.1793 -DE/DX = 0.0 ! ! D20 D(2,4,7,8) -119.1661 -DE/DX = 0.0 ! ! D21 D(2,4,7,9) -24.9011 -DE/DX = 0.0 ! ! D22 D(2,4,7,11) 39.278 -DE/DX = 0.0 ! ! D23 D(3,4,7,8) -72.8323 -DE/DX = 0.0 ! ! D24 D(3,4,7,9) 21.4327 -DE/DX = 0.0 ! ! D25 D(3,4,7,11) 85.6119 -DE/DX = 0.0 ! ! D26 D(5,4,7,8) 18.2115 -DE/DX = 0.0 ! ! D27 D(5,4,7,9) 112.4765 -DE/DX = 0.0 ! ! D28 D(5,4,7,11) 176.6556 -DE/DX = 0.0 ! ! D29 D(6,4,7,8) 167.4982 -DE/DX = 0.0 ! ! D30 D(6,4,7,9) -98.2368 -DE/DX = 0.0 ! ! D31 D(6,4,7,11) -34.0577 -DE/DX = 0.0 ! ! D32 D(4,7,9,1) -0.0004 -DE/DX = 0.0 ! ! D33 D(4,7,9,10) -115.7579 -DE/DX = 0.0 ! ! D34 D(4,7,9,14) 128.4845 -DE/DX = 0.0 ! ! D35 D(8,7,9,1) 115.7572 -DE/DX = 0.0 ! ! D36 D(8,7,9,10) -0.0004 -DE/DX = 0.0 ! ! D37 D(8,7,9,14) -115.758 -DE/DX = 0.0 ! ! D38 D(11,7,9,1) -128.4852 -DE/DX = 0.0 ! ! D39 D(11,7,9,10) 115.7573 -DE/DX = 0.0 ! ! D40 D(11,7,9,14) -0.0004 -DE/DX = 0.0 ! ! D41 D(4,7,11,12) 34.0581 -DE/DX = 0.0 ! ! D42 D(4,7,11,13) -176.6553 -DE/DX = 0.0 ! ! D43 D(4,7,11,14) -64.1789 -DE/DX = 0.0 ! ! D44 D(4,7,11,15) -39.2775 -DE/DX = 0.0 ! ! D45 D(4,7,11,16) -85.6113 -DE/DX = 0.0 ! ! D46 D(8,7,11,12) -167.4977 -DE/DX = 0.0 ! ! D47 D(8,7,11,13) -18.2112 -DE/DX = 0.0 ! ! D48 D(8,7,11,14) 94.2652 -DE/DX = 0.0 ! ! D49 D(8,7,11,15) 119.1667 -DE/DX = 0.0 ! ! D50 D(8,7,11,16) 72.8328 -DE/DX = 0.0 ! ! D51 D(9,7,11,12) 98.2373 -DE/DX = 0.0 ! ! D52 D(9,7,11,13) -112.4762 -DE/DX = 0.0 ! ! D53 D(9,7,11,14) 0.0002 -DE/DX = 0.0 ! ! D54 D(9,7,11,15) 24.9017 -DE/DX = 0.0 ! ! D55 D(9,7,11,16) -21.4322 -DE/DX = 0.0 ! ! D56 D(1,9,14,11) 64.1793 -DE/DX = 0.0 ! ! D57 D(1,9,14,12) 39.278 -DE/DX = 0.0 ! ! D58 D(1,9,14,13) 85.6119 -DE/DX = 0.0 ! ! D59 D(1,9,14,15) -34.0578 -DE/DX = 0.0 ! ! D60 D(1,9,14,16) 176.6556 -DE/DX = 0.0 ! ! D61 D(7,9,14,11) 0.0002 -DE/DX = 0.0 ! ! D62 D(7,9,14,12) -24.9011 -DE/DX = 0.0 ! ! D63 D(7,9,14,13) 21.4328 -DE/DX = 0.0 ! ! D64 D(7,9,14,15) -98.2369 -DE/DX = 0.0 ! ! D65 D(7,9,14,16) 112.4764 -DE/DX = 0.0 ! ! D66 D(10,9,14,11) -94.2648 -DE/DX = 0.0 ! ! D67 D(10,9,14,12) -119.1661 -DE/DX = 0.0 ! ! D68 D(10,9,14,13) -72.8322 -DE/DX = 0.0 ! ! D69 D(10,9,14,15) 167.4981 -DE/DX = 0.0 ! ! D70 D(10,9,14,16) 18.2114 -DE/DX = 0.0 ! ! D71 D(7,11,14,9) -0.0005 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP69|Freq|RB3LYP|6-31G(d)|C6H10|MTS110|28-Oct-2012|0||# N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq||M S_boat_ts_OPT_FREQ_6-31Gd||0,1|C,-1.1030975511,-1.2200782583,0.1768095 445|H,-1.112827843,-1.3001299751,1.2606712417|H,-1.3281851301,-2.14703 03431,-0.344364767|C,1.1030584535,-1.2201113208,0.1768171048|H,1.32811 9419,-2.1470748311,-0.3443482869|H,1.1127815768,-1.3001537431,1.260679 5897|C,1.4283589469,-0.0000197344,-0.411994661|H,1.6147995669,-0.00009 98805,-1.4870991245|C,-1.4283589722,0.0000275958,-0.4119945876|H,-1.61 47996392,-0.0000397971,-1.4870990439|C,1.1030971682,1.2201665244,0.176 6424901|H,1.1128293669,1.3003666733,1.2604935079|H,1.3281831506,2.1470 475404,-0.3446578422|C,-1.1030580711,1.2201995915,0.1766501677|H,-1.11 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